----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:09:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.576240139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.400547720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.966947080000004 Atomic positions (fractional): *1 Te 0.97493262163418 0.25000000000000 0.28368903045371 127.600 2 Te 0.02506737836582 0.75000000000000 0.71631096954629 127.600 3 Te 0.47493262163418 0.25000000000000 0.21631096954629 127.600 4 Te 0.52506737836582 0.75000000000000 0.78368903045371 127.600 *5 Te 0.87086493481669 0.25000000000000 0.52735376212156 127.600 6 Te 0.12913506518331 0.75000000000000 0.47264623787844 127.600 7 Te 0.37086493481669 0.25000000000000 0.97264623787844 127.600 8 Te 0.62913506518331 0.75000000000000 0.02735376212156 127.600 *9 Te 0.79302528352543 0.25000000000000 0.83873910433378 127.600 10 Te 0.20697471647457 0.75000000000000 0.16126089566622 127.600 11 Te 0.29302528352543 0.25000000000000 0.66126089566622 127.600 12 Te 0.70697471647457 0.75000000000000 0.33873910433378 127.600 *13 Te 0.91147060231022 0.75000000000000 0.07769191308070 127.600 14 Te 0.08852939768978 0.25000000000000 0.92230808691930 127.600 15 Te 0.41147060231022 0.75000000000000 0.42230808691930 127.600 16 Te 0.58852939768978 0.25000000000000 0.57769191308070 127.600 *17 Ba 0.75894074951475 0.75000000000000 0.66892090560068 137.327 18 Ba 0.24105925048525 0.25000000000000 0.33107909439931 137.327 19 Ba 0.25894074951475 0.75000000000000 0.83107909439932 137.327 20 Ba 0.74105925048525 0.25000000000000 0.16892090560069 137.327 *21 Ho 0.57886329282817 0.25000000000000 0.90358095921343 164.930 22 Ho 0.42113670717183 0.75000000000000 0.09641904078657 164.930 23 Ho 0.07886329282817 0.25000000000000 0.59641904078657 164.930 24 Ho 0.92113670717183 0.75000000000000 0.40358095921344 164.930 *25 Ho 0.43817334587007 0.75000000000000 0.60911823933002 164.930 26 Ho 0.56182665412993 0.25000000000000 0.39088176066998 164.930 27 Ho 0.93817334587007 0.75000000000000 0.89088176066998 164.930 28 Ho 0.06182665412993 0.25000000000000 0.10911823933002 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.576240139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.400547720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.966947080000004 Atomic positions (fractional): *1 Te 0.97493262163418 0.25000000000000 0.28368903045371 127.600 > 1 2 Te 0.02506737836582 0.75000000000000 0.71631096954629 127.600 > 2 3 Te 0.47493262163418 0.25000000000000 0.21631096954629 127.600 > 3 4 Te 0.52506737836582 0.75000000000000 0.78368903045371 127.600 > 4 *5 Te 0.87086493481669 0.25000000000000 0.52735376212156 127.600 > 5 6 Te 0.12913506518331 0.75000000000000 0.47264623787844 127.600 > 6 7 Te 0.37086493481669 0.25000000000000 0.97264623787844 127.600 > 7 8 Te 0.62913506518331 0.75000000000000 0.02735376212156 127.600 > 8 *9 Te 0.79302528352543 0.25000000000000 0.83873910433378 127.600 > 9 10 Te 0.20697471647457 0.75000000000000 0.16126089566622 127.600 > 10 11 Te 0.29302528352543 0.25000000000000 0.66126089566622 127.600 > 11 12 Te 0.70697471647457 0.75000000000000 0.33873910433378 127.600 > 12 *13 Te 0.91147060231022 0.75000000000000 0.07769191308070 127.600 > 13 14 Te 0.08852939768978 0.25000000000000 0.92230808691930 127.600 > 14 15 Te 0.41147060231022 0.75000000000000 0.42230808691930 127.600 > 15 16 Te 0.58852939768978 0.25000000000000 0.57769191308070 127.600 > 16 *17 Ba 0.75894074951475 0.75000000000000 0.66892090560068 137.327 > 17 18 Ba 0.24105925048525 0.25000000000000 0.33107909439931 137.327 > 18 19 Ba 0.25894074951475 0.75000000000000 0.83107909439932 137.327 > 19 20 Ba 0.74105925048525 0.25000000000000 0.16892090560069 137.327 > 20 *21 Ho 0.57886329282817 0.25000000000000 0.90358095921343 164.930 > 21 22 Ho 0.42113670717183 0.75000000000000 0.09641904078657 164.930 > 22 23 Ho 0.07886329282817 0.25000000000000 0.59641904078657 164.930 > 23 24 Ho 0.92113670717183 0.75000000000000 0.40358095921344 164.930 > 24 *25 Ho 0.43817334587007 0.75000000000000 0.60911823933002 164.930 > 25 26 Ho 0.56182665412993 0.25000000000000 0.39088176066998 164.930 > 26 27 Ho 0.93817334587007 0.75000000000000 0.89088176066998 164.930 > 27 28 Ho 0.06182665412993 0.25000000000000 0.10911823933002 164.930 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.576240139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.602190879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.966947080000004 Atomic positions (fractional): *1 Te 0.97493262163418 0.06250000000000 0.28368903045371 127.600 > 1 2 Te 0.97493262163418 0.31250000000000 0.28368903045371 127.600 > 1 3 Te 0.97493262163418 0.56250000000000 0.28368903045371 127.600 > 1 4 Te 0.97493262163418 0.81250000000000 0.28368903045371 127.600 > 1 5 Te 0.02506737836582 0.18750000000000 0.71631096954629 127.600 > 2 6 Te 0.02506737836582 0.43750000000000 0.71631096954629 127.600 > 2 7 Te 0.02506737836582 0.68750000000000 0.71631096954629 127.600 > 2 8 Te 0.02506737836582 0.93750000000000 0.71631096954629 127.600 > 2 9 Te 0.47493262163418 0.06250000000000 0.21631096954629 127.600 > 3 10 Te 0.47493262163418 0.31250000000000 0.21631096954629 127.600 > 3 11 Te 0.47493262163418 0.56250000000000 0.21631096954629 127.600 > 3 12 Te 0.47493262163418 0.81250000000000 0.21631096954629 127.600 > 3 13 Te 0.52506737836582 0.18750000000000 0.78368903045371 127.600 > 4 14 Te 0.52506737836582 0.43750000000000 0.78368903045371 127.600 > 4 15 Te 0.52506737836582 0.68750000000000 0.78368903045371 127.600 > 4 16 Te 0.52506737836582 0.93750000000000 0.78368903045371 127.600 > 4 *17 Te 0.87086493481669 0.06250000000000 0.52735376212156 127.600 > 5 18 Te 0.87086493481669 0.31250000000000 0.52735376212156 127.600 > 5 19 Te 0.87086493481669 0.56250000000000 0.52735376212156 127.600 > 5 20 Te 0.87086493481669 0.81250000000000 0.52735376212156 127.600 > 5 21 Te 0.12913506518331 0.18750000000000 0.47264623787844 127.600 > 6 22 Te 0.12913506518331 0.43750000000000 0.47264623787844 127.600 > 6 23 Te 0.12913506518331 0.68750000000000 0.47264623787844 127.600 > 6 24 Te 0.12913506518331 0.93750000000000 0.47264623787844 127.600 > 6 25 Te 0.37086493481669 0.06250000000000 0.97264623787844 127.600 > 7 26 Te 0.37086493481669 0.31250000000000 0.97264623787844 127.600 > 7 27 Te 0.37086493481669 0.56250000000000 0.97264623787844 127.600 > 7 28 Te 0.37086493481669 0.81250000000000 0.97264623787844 127.600 > 7 29 Te 0.62913506518331 0.18750000000000 0.02735376212156 127.600 > 8 30 Te 0.62913506518331 0.43750000000000 0.02735376212156 127.600 > 8 31 Te 0.62913506518331 0.68750000000000 0.02735376212156 127.600 > 8 32 Te 0.62913506518331 0.93750000000000 0.02735376212156 127.600 > 8 *33 Te 0.79302528352543 0.06250000000000 0.83873910433378 127.600 > 9 34 Te 0.79302528352543 0.31250000000000 0.83873910433378 127.600 > 9 35 Te 0.79302528352543 0.56250000000000 0.83873910433378 127.600 > 9 36 Te 0.79302528352543 0.81250000000000 0.83873910433378 127.600 > 9 37 Te 0.20697471647457 0.18750000000000 0.16126089566622 127.600 > 10 38 Te 0.20697471647457 0.43750000000000 0.16126089566622 127.600 > 10 39 Te 0.20697471647457 0.68750000000000 0.16126089566622 127.600 > 10 40 Te 0.20697471647457 0.93750000000000 0.16126089566622 127.600 > 10 41 Te 0.29302528352543 0.06250000000000 0.66126089566622 127.600 > 11 42 Te 0.29302528352543 0.31250000000000 0.66126089566622 127.600 > 11 43 Te 0.29302528352543 0.56250000000000 0.66126089566622 127.600 > 11 44 Te 0.29302528352543 0.81250000000000 0.66126089566622 127.600 > 11 45 Te 0.70697471647457 0.18750000000000 0.33873910433378 127.600 > 12 46 Te 0.70697471647457 0.43750000000000 0.33873910433378 127.600 > 12 47 Te 0.70697471647457 0.68750000000000 0.33873910433378 127.600 > 12 48 Te 0.70697471647457 0.93750000000000 0.33873910433378 127.600 > 12 *49 Te 0.91147060231022 0.18750000000000 0.07769191308070 127.600 > 13 50 Te 0.91147060231022 0.43750000000000 0.07769191308070 127.600 > 13 51 Te 0.91147060231022 0.68750000000000 0.07769191308070 127.600 > 13 52 Te 0.91147060231022 0.93750000000000 0.07769191308070 127.600 > 13 53 Te 0.08852939768978 0.06250000000000 0.92230808691930 127.600 > 14 54 Te 0.08852939768978 0.31250000000000 0.92230808691930 127.600 > 14 55 Te 0.08852939768978 0.56250000000000 0.92230808691930 127.600 > 14 56 Te 0.08852939768978 0.81250000000000 0.92230808691930 127.600 > 14 57 Te 0.41147060231022 0.18750000000000 0.42230808691930 127.600 > 15 58 Te 0.41147060231022 0.43750000000000 0.42230808691930 127.600 > 15 59 Te 0.41147060231022 0.68750000000000 0.42230808691930 127.600 > 15 60 Te 0.41147060231022 0.93750000000000 0.42230808691930 127.600 > 15 61 Te 0.58852939768978 0.06250000000000 0.57769191308070 127.600 > 16 62 Te 0.58852939768978 0.31250000000000 0.57769191308070 127.600 > 16 63 Te 0.58852939768978 0.56250000000000 0.57769191308070 127.600 > 16 64 Te 0.58852939768978 0.81250000000000 0.57769191308070 127.600 > 16 *65 Ba 0.75894074951475 0.18750000000000 0.66892090560068 137.327 > 17 66 Ba 0.75894074951475 0.43750000000000 0.66892090560068 137.327 > 17 67 Ba 0.75894074951475 0.68750000000000 0.66892090560068 137.327 > 17 68 Ba 0.75894074951475 0.93750000000000 0.66892090560068 137.327 > 17 69 Ba 0.24105925048525 0.06250000000000 0.33107909439931 137.327 > 18 70 Ba 0.24105925048525 0.31250000000000 0.33107909439931 137.327 > 18 71 Ba 0.24105925048525 0.56250000000000 0.33107909439931 137.327 > 18 72 Ba 0.24105925048525 0.81250000000000 0.33107909439931 137.327 > 18 73 Ba 0.25894074951475 0.18750000000000 0.83107909439932 137.327 > 19 74 Ba 0.25894074951475 0.43750000000000 0.83107909439932 137.327 > 19 75 Ba 0.25894074951475 0.68750000000000 0.83107909439932 137.327 > 19 76 Ba 0.25894074951475 0.93750000000000 0.83107909439932 137.327 > 19 77 Ba 0.74105925048525 0.06250000000000 0.16892090560069 137.327 > 20 78 Ba 0.74105925048525 0.31250000000000 0.16892090560069 137.327 > 20 79 Ba 0.74105925048525 0.56250000000000 0.16892090560069 137.327 > 20 80 Ba 0.74105925048525 0.81250000000000 0.16892090560069 137.327 > 20 *81 Ho 0.57886329282817 0.06250000000000 0.90358095921343 164.930 > 21 82 Ho 0.57886329282817 0.31250000000000 0.90358095921343 164.930 > 21 83 Ho 0.57886329282817 0.56250000000000 0.90358095921343 164.930 > 21 84 Ho 0.57886329282817 0.81250000000000 0.90358095921343 164.930 > 21 85 Ho 0.42113670717183 0.18750000000000 0.09641904078657 164.930 > 22 86 Ho 0.42113670717183 0.43750000000000 0.09641904078657 164.930 > 22 87 Ho 0.42113670717183 0.68750000000000 0.09641904078657 164.930 > 22 88 Ho 0.42113670717183 0.93750000000000 0.09641904078657 164.930 > 22 89 Ho 0.07886329282817 0.06250000000000 0.59641904078657 164.930 > 23 90 Ho 0.07886329282817 0.31250000000000 0.59641904078657 164.930 > 23 91 Ho 0.07886329282817 0.56250000000000 0.59641904078657 164.930 > 23 92 Ho 0.07886329282817 0.81250000000000 0.59641904078657 164.930 > 23 93 Ho 0.92113670717183 0.18750000000000 0.40358095921344 164.930 > 24 94 Ho 0.92113670717183 0.43750000000000 0.40358095921344 164.930 > 24 95 Ho 0.92113670717183 0.68750000000000 0.40358095921344 164.930 > 24 96 Ho 0.92113670717183 0.93750000000000 0.40358095921344 164.930 > 24 *97 Ho 0.43817334587007 0.18750000000000 0.60911823933002 164.930 > 25 98 Ho 0.43817334587007 0.43750000000000 0.60911823933002 164.930 > 25 99 Ho 0.43817334587007 0.68750000000000 0.60911823933002 164.930 > 25 100 Ho 0.43817334587007 0.93750000000000 0.60911823933002 164.930 > 25 101 Ho 0.56182665412993 0.06250000000000 0.39088176066998 164.930 > 26 102 Ho 0.56182665412993 0.31250000000000 0.39088176066998 164.930 > 26 103 Ho 0.56182665412993 0.56250000000000 0.39088176066998 164.930 > 26 104 Ho 0.56182665412993 0.81250000000000 0.39088176066998 164.930 > 26 105 Ho 0.93817334587007 0.18750000000000 0.89088176066998 164.930 > 27 106 Ho 0.93817334587007 0.43750000000000 0.89088176066998 164.930 > 27 107 Ho 0.93817334587007 0.68750000000000 0.89088176066998 164.930 > 27 108 Ho 0.93817334587007 0.93750000000000 0.89088176066998 164.930 > 27 109 Ho 0.06182665412993 0.06250000000000 0.10911823933002 164.930 > 28 110 Ho 0.06182665412993 0.31250000000000 0.10911823933002 164.930 > 28 111 Ho 0.06182665412993 0.56250000000000 0.10911823933002 164.930 > 28 112 Ho 0.06182665412993 0.81250000000000 0.10911823933002 164.930 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6386399 0.0000000 0.0000000 0.0000000 10.7015119 0.0000000 0.0000000 0.0000000 9.8373920 -------------------------- Born effective charges -------------------------- 1 Te -1.9675706 0.0000000 0.5622328 0.0000000 -2.8347806 0.0000000 0.7724136 0.0000000 -3.7331892 2 Te -1.9675706 0.0000000 0.5622328 0.0000000 -2.8347806 0.0000000 0.7724136 0.0000000 -3.7331892 3 Te -1.9675706 0.0000000 -0.5622328 0.0000000 -2.8347806 0.0000000 -0.7724136 0.0000000 -3.7331892 4 Te -1.9675706 0.0000000 -0.5622328 0.0000000 -2.8347806 0.0000000 -0.7724136 0.0000000 -3.7331892 5 Te -2.3818371 0.0000000 0.1558011 0.0000000 -3.3636466 0.0000000 0.1613872 0.0000000 -2.9399841 6 Te -2.3818371 0.0000000 0.1558011 0.0000000 -3.3636466 0.0000000 0.1613872 0.0000000 -2.9399841 7 Te -2.3818371 0.0000000 -0.1558011 0.0000000 -3.3636466 0.0000000 -0.1613872 0.0000000 -2.9399841 8 Te -2.3818371 0.0000000 -0.1558011 0.0000000 -3.3636466 0.0000000 -0.1613872 0.0000000 -2.9399841 9 Te -3.6068947 0.0000000 -0.2359414 0.0000000 -3.4318491 0.0000000 -0.1976366 0.0000000 -2.2818555 10 Te -3.6068947 0.0000000 -0.2359414 0.0000000 -3.4318491 0.0000000 -0.1976366 0.0000000 -2.2818555 11 Te -3.6068947 0.0000000 0.2359414 0.0000000 -3.4318491 0.0000000 0.1976366 0.0000000 -2.2818555 12 Te -3.6068947 0.0000000 0.2359414 0.0000000 -3.4318491 0.0000000 0.1976366 0.0000000 -2.2818555 13 Te -2.7444657 0.0000000 -0.0629618 0.0000000 -3.1388585 0.0000000 -0.2337468 0.0000000 -2.6684661 14 Te -2.7444657 0.0000000 -0.0629618 0.0000000 -3.1388585 0.0000000 -0.2337468 0.0000000 -2.6684661 15 Te -2.7444657 0.0000000 0.0629618 0.0000000 -3.1388585 0.0000000 0.2337468 0.0000000 -2.6684661 16 Te -2.7444657 0.0000000 0.0629618 0.0000000 -3.1388585 0.0000000 0.2337468 0.0000000 -2.6684661 17 Ba 3.1321364 0.0000000 0.0386119 0.0000000 2.6031072 0.0000000 -0.2056486 0.0000000 3.0033642 18 Ba 3.1321364 0.0000000 0.0386119 0.0000000 2.6031072 0.0000000 -0.2056486 0.0000000 3.0033642 19 Ba 3.1321364 0.0000000 -0.0386119 0.0000000 2.6031072 0.0000000 0.2056486 0.0000000 3.0033642 20 Ba 3.1321364 0.0000000 -0.0386119 0.0000000 2.6031072 0.0000000 0.2056486 0.0000000 3.0033642 21 Ho 3.8701831 0.0000000 -0.4251016 0.0000000 5.2201769 0.0000000 -0.2580207 0.0000000 3.8824692 22 Ho 3.8701831 0.0000000 -0.4251016 0.0000000 5.2201769 0.0000000 -0.2580207 0.0000000 3.8824692 23 Ho 3.8701831 0.0000000 0.4251016 0.0000000 5.2201769 0.0000000 0.2580207 0.0000000 3.8824692 24 Ho 3.8701831 0.0000000 0.4251016 0.0000000 5.2201769 0.0000000 0.2580207 0.0000000 3.8824692 25 Ho 3.6984485 0.0000000 -0.2682415 0.0000000 4.9458506 0.0000000 -0.1646913 0.0000000 4.7376616 26 Ho 3.6984485 0.0000000 -0.2682415 0.0000000 4.9458506 0.0000000 -0.1646913 0.0000000 4.7376616 27 Ho 3.6984485 0.0000000 0.2682415 0.0000000 4.9458506 0.0000000 0.1646913 0.0000000 4.7376616 28 Ho 3.6984485 0.0000000 0.2682415 0.0000000 4.9458506 0.0000000 0.1646913 0.0000000 4.7376616 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.069 Solver_block: 200 / 480 - Time: 3.076 Solver_block: 300 / 480 - Time: 3.077 Solver_block: 400 / 480 - Time: 3.081 Solver_block: 480 / 480 - Time: 2.490 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.843 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:09:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:09:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.576240139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.400547720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.966947080000004 Atomic positions (fractional): 1 Te 0.97493262163418 0.25000000000000 0.28368903045371 127.600 2 Te 0.02506737836582 0.75000000000000 0.71631096954629 127.600 3 Te 0.47493262163418 0.25000000000000 0.21631096954629 127.600 4 Te 0.52506737836582 0.75000000000000 0.78368903045371 127.600 5 Te 0.87086493481669 0.25000000000000 0.52735376212156 127.600 6 Te 0.12913506518331 0.75000000000000 0.47264623787844 127.600 7 Te 0.37086493481669 0.25000000000000 0.97264623787844 127.600 8 Te 0.62913506518331 0.75000000000000 0.02735376212156 127.600 9 Te 0.79302528352543 0.25000000000000 0.83873910433378 127.600 10 Te 0.20697471647457 0.75000000000000 0.16126089566622 127.600 11 Te 0.29302528352543 0.25000000000000 0.66126089566622 127.600 12 Te 0.70697471647457 0.75000000000000 0.33873910433378 127.600 13 Te 0.91147060231022 0.75000000000000 0.07769191308070 127.600 14 Te 0.08852939768978 0.25000000000000 0.92230808691930 127.600 15 Te 0.41147060231022 0.75000000000000 0.42230808691930 127.600 16 Te 0.58852939768978 0.25000000000000 0.57769191308070 127.600 17 Ba 0.75894074951475 0.75000000000000 0.66892090560068 137.327 18 Ba 0.24105925048525 0.25000000000000 0.33107909439931 137.327 19 Ba 0.25894074951475 0.75000000000000 0.83107909439932 137.327 20 Ba 0.74105925048525 0.25000000000000 0.16892090560069 137.327 21 Ho 0.57886329282817 0.25000000000000 0.90358095921343 164.930 22 Ho 0.42113670717183 0.75000000000000 0.09641904078657 164.930 23 Ho 0.07886329282817 0.25000000000000 0.59641904078657 164.930 24 Ho 0.92113670717183 0.75000000000000 0.40358095921344 164.930 25 Ho 0.43817334587007 0.75000000000000 0.60911823933002 164.930 26 Ho 0.56182665412993 0.25000000000000 0.39088176066998 164.930 27 Ho 0.93817334587007 0.75000000000000 0.89088176066998 164.930 28 Ho 0.06182665412993 0.25000000000000 0.10911823933002 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.576240139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.602190879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.966947080000004 Atomic positions (fractional): 1 Te 0.97493262163418 0.06250000000000 0.28368903045371 127.600 > 1 2 Te 0.97493262163418 0.31250000000000 0.28368903045371 127.600 > 1 3 Te 0.97493262163418 0.56250000000000 0.28368903045371 127.600 > 1 4 Te 0.97493262163418 0.81250000000000 0.28368903045371 127.600 > 1 5 Te 0.02506737836582 0.18750000000000 0.71631096954629 127.600 > 5 6 Te 0.02506737836582 0.43750000000000 0.71631096954629 127.600 > 5 7 Te 0.02506737836582 0.68750000000000 0.71631096954629 127.600 > 5 8 Te 0.02506737836582 0.93750000000000 0.71631096954629 127.600 > 5 9 Te 0.47493262163418 0.06250000000000 0.21631096954629 127.600 > 9 10 Te 0.47493262163418 0.31250000000000 0.21631096954629 127.600 > 9 11 Te 0.47493262163418 0.56250000000000 0.21631096954629 127.600 > 9 12 Te 0.47493262163418 0.81250000000000 0.21631096954629 127.600 > 9 13 Te 0.52506737836582 0.18750000000000 0.78368903045371 127.600 > 13 14 Te 0.52506737836582 0.43750000000000 0.78368903045371 127.600 > 13 15 Te 0.52506737836582 0.68750000000000 0.78368903045371 127.600 > 13 16 Te 0.52506737836582 0.93750000000000 0.78368903045371 127.600 > 13 17 Te 0.87086493481669 0.06250000000000 0.52735376212156 127.600 > 17 18 Te 0.87086493481669 0.31250000000000 0.52735376212156 127.600 > 17 19 Te 0.87086493481669 0.56250000000000 0.52735376212156 127.600 > 17 20 Te 0.87086493481669 0.81250000000000 0.52735376212156 127.600 > 17 21 Te 0.12913506518331 0.18750000000000 0.47264623787844 127.600 > 21 22 Te 0.12913506518331 0.43750000000000 0.47264623787844 127.600 > 21 23 Te 0.12913506518331 0.68750000000000 0.47264623787844 127.600 > 21 24 Te 0.12913506518331 0.93750000000000 0.47264623787844 127.600 > 21 25 Te 0.37086493481669 0.06250000000000 0.97264623787844 127.600 > 25 26 Te 0.37086493481669 0.31250000000000 0.97264623787844 127.600 > 25 27 Te 0.37086493481669 0.56250000000000 0.97264623787844 127.600 > 25 28 Te 0.37086493481669 0.81250000000000 0.97264623787844 127.600 > 25 29 Te 0.62913506518331 0.18750000000000 0.02735376212156 127.600 > 29 30 Te 0.62913506518331 0.43750000000000 0.02735376212156 127.600 > 29 31 Te 0.62913506518331 0.68750000000000 0.02735376212156 127.600 > 29 32 Te 0.62913506518331 0.93750000000000 0.02735376212156 127.600 > 29 33 Te 0.79302528352543 0.06250000000000 0.83873910433378 127.600 > 33 34 Te 0.79302528352543 0.31250000000000 0.83873910433378 127.600 > 33 35 Te 0.79302528352543 0.56250000000000 0.83873910433378 127.600 > 33 36 Te 0.79302528352543 0.81250000000000 0.83873910433378 127.600 > 33 37 Te 0.20697471647457 0.18750000000000 0.16126089566622 127.600 > 37 38 Te 0.20697471647457 0.43750000000000 0.16126089566622 127.600 > 37 39 Te 0.20697471647457 0.68750000000000 0.16126089566622 127.600 > 37 40 Te 0.20697471647457 0.93750000000000 0.16126089566622 127.600 > 37 41 Te 0.29302528352543 0.06250000000000 0.66126089566622 127.600 > 41 42 Te 0.29302528352543 0.31250000000000 0.66126089566622 127.600 > 41 43 Te 0.29302528352543 0.56250000000000 0.66126089566622 127.600 > 41 44 Te 0.29302528352543 0.81250000000000 0.66126089566622 127.600 > 41 45 Te 0.70697471647457 0.18750000000000 0.33873910433378 127.600 > 45 46 Te 0.70697471647457 0.43750000000000 0.33873910433378 127.600 > 45 47 Te 0.70697471647457 0.68750000000000 0.33873910433378 127.600 > 45 48 Te 0.70697471647457 0.93750000000000 0.33873910433378 127.600 > 45 49 Te 0.91147060231022 0.18750000000000 0.07769191308070 127.600 > 49 50 Te 0.91147060231022 0.43750000000000 0.07769191308070 127.600 > 49 51 Te 0.91147060231022 0.68750000000000 0.07769191308070 127.600 > 49 52 Te 0.91147060231022 0.93750000000000 0.07769191308070 127.600 > 49 53 Te 0.08852939768978 0.06250000000000 0.92230808691930 127.600 > 53 54 Te 0.08852939768978 0.31250000000000 0.92230808691930 127.600 > 53 55 Te 0.08852939768978 0.56250000000000 0.92230808691930 127.600 > 53 56 Te 0.08852939768978 0.81250000000000 0.92230808691930 127.600 > 53 57 Te 0.41147060231022 0.18750000000000 0.42230808691930 127.600 > 57 58 Te 0.41147060231022 0.43750000000000 0.42230808691930 127.600 > 57 59 Te 0.41147060231022 0.68750000000000 0.42230808691930 127.600 > 57 60 Te 0.41147060231022 0.93750000000000 0.42230808691930 127.600 > 57 61 Te 0.58852939768978 0.06250000000000 0.57769191308070 127.600 > 61 62 Te 0.58852939768978 0.31250000000000 0.57769191308070 127.600 > 61 63 Te 0.58852939768978 0.56250000000000 0.57769191308070 127.600 > 61 64 Te 0.58852939768978 0.81250000000000 0.57769191308070 127.600 > 61 65 Ba 0.75894074951475 0.18750000000000 0.66892090560068 137.327 > 65 66 Ba 0.75894074951475 0.43750000000000 0.66892090560068 137.327 > 65 67 Ba 0.75894074951475 0.68750000000000 0.66892090560068 137.327 > 65 68 Ba 0.75894074951475 0.93750000000000 0.66892090560068 137.327 > 65 69 Ba 0.24105925048525 0.06250000000000 0.33107909439931 137.327 > 69 70 Ba 0.24105925048525 0.31250000000000 0.33107909439931 137.327 > 69 71 Ba 0.24105925048525 0.56250000000000 0.33107909439931 137.327 > 69 72 Ba 0.24105925048525 0.81250000000000 0.33107909439931 137.327 > 69 73 Ba 0.25894074951475 0.18750000000000 0.83107909439932 137.327 > 73 74 Ba 0.25894074951475 0.43750000000000 0.83107909439932 137.327 > 73 75 Ba 0.25894074951475 0.68750000000000 0.83107909439932 137.327 > 73 76 Ba 0.25894074951475 0.93750000000000 0.83107909439932 137.327 > 73 77 Ba 0.74105925048525 0.06250000000000 0.16892090560069 137.327 > 77 78 Ba 0.74105925048525 0.31250000000000 0.16892090560069 137.327 > 77 79 Ba 0.74105925048525 0.56250000000000 0.16892090560069 137.327 > 77 80 Ba 0.74105925048525 0.81250000000000 0.16892090560069 137.327 > 77 81 Ho 0.57886329282817 0.06250000000000 0.90358095921343 164.930 > 81 82 Ho 0.57886329282817 0.31250000000000 0.90358095921343 164.930 > 81 83 Ho 0.57886329282817 0.56250000000000 0.90358095921343 164.930 > 81 84 Ho 0.57886329282817 0.81250000000000 0.90358095921343 164.930 > 81 85 Ho 0.42113670717183 0.18750000000000 0.09641904078657 164.930 > 85 86 Ho 0.42113670717183 0.43750000000000 0.09641904078657 164.930 > 85 87 Ho 0.42113670717183 0.68750000000000 0.09641904078657 164.930 > 85 88 Ho 0.42113670717183 0.93750000000000 0.09641904078657 164.930 > 85 89 Ho 0.07886329282817 0.06250000000000 0.59641904078657 164.930 > 89 90 Ho 0.07886329282817 0.31250000000000 0.59641904078657 164.930 > 89 91 Ho 0.07886329282817 0.56250000000000 0.59641904078657 164.930 > 89 92 Ho 0.07886329282817 0.81250000000000 0.59641904078657 164.930 > 89 93 Ho 0.92113670717183 0.18750000000000 0.40358095921344 164.930 > 93 94 Ho 0.92113670717183 0.43750000000000 0.40358095921344 164.930 > 93 95 Ho 0.92113670717183 0.68750000000000 0.40358095921344 164.930 > 93 96 Ho 0.92113670717183 0.93750000000000 0.40358095921344 164.930 > 93 97 Ho 0.43817334587007 0.18750000000000 0.60911823933002 164.930 > 97 98 Ho 0.43817334587007 0.43750000000000 0.60911823933002 164.930 > 97 99 Ho 0.43817334587007 0.68750000000000 0.60911823933002 164.930 > 97 100 Ho 0.43817334587007 0.93750000000000 0.60911823933002 164.930 > 97 101 Ho 0.56182665412993 0.06250000000000 0.39088176066998 164.930 > 101 102 Ho 0.56182665412993 0.31250000000000 0.39088176066998 164.930 > 101 103 Ho 0.56182665412993 0.56250000000000 0.39088176066998 164.930 > 101 104 Ho 0.56182665412993 0.81250000000000 0.39088176066998 164.930 > 101 105 Ho 0.93817334587007 0.18750000000000 0.89088176066998 164.930 > 105 106 Ho 0.93817334587007 0.43750000000000 0.89088176066998 164.930 > 105 107 Ho 0.93817334587007 0.68750000000000 0.89088176066998 164.930 > 105 108 Ho 0.93817334587007 0.93750000000000 0.89088176066998 164.930 > 105 109 Ho 0.06182665412993 0.06250000000000 0.10911823933002 164.930 > 109 110 Ho 0.06182665412993 0.31250000000000 0.10911823933002 164.930 > 109 111 Ho 0.06182665412993 0.56250000000000 0.10911823933002 164.930 > 109 112 Ho 0.06182665412993 0.81250000000000 0.10911823933002 164.930 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6386399 0.0000000 0.0000000 0.0000000 10.7015119 0.0000000 0.0000000 0.0000000 9.8373920 -------------------------- Born effective charges -------------------------- 1 Te -1.9675706 0.0000000 0.5622328 0.0000000 -2.8347806 0.0000000 0.7724136 0.0000000 -3.7331892 2 Te -1.9675706 0.0000000 0.5622328 0.0000000 -2.8347806 0.0000000 0.7724136 0.0000000 -3.7331892 3 Te -1.9675706 0.0000000 -0.5622328 0.0000000 -2.8347806 0.0000000 -0.7724136 0.0000000 -3.7331892 4 Te -1.9675706 0.0000000 -0.5622328 0.0000000 -2.8347806 0.0000000 -0.7724136 0.0000000 -3.7331892 5 Te -2.3818371 0.0000000 0.1558011 0.0000000 -3.3636466 0.0000000 0.1613872 0.0000000 -2.9399841 6 Te -2.3818371 0.0000000 0.1558011 0.0000000 -3.3636466 0.0000000 0.1613872 0.0000000 -2.9399841 7 Te -2.3818371 0.0000000 -0.1558011 0.0000000 -3.3636466 0.0000000 -0.1613872 0.0000000 -2.9399841 8 Te -2.3818371 0.0000000 -0.1558011 0.0000000 -3.3636466 0.0000000 -0.1613872 0.0000000 -2.9399841 9 Te -3.6068947 0.0000000 -0.2359414 0.0000000 -3.4318491 0.0000000 -0.1976366 0.0000000 -2.2818555 10 Te -3.6068947 0.0000000 -0.2359414 0.0000000 -3.4318491 0.0000000 -0.1976366 0.0000000 -2.2818555 11 Te -3.6068947 0.0000000 0.2359414 0.0000000 -3.4318491 0.0000000 0.1976366 0.0000000 -2.2818555 12 Te -3.6068947 0.0000000 0.2359414 0.0000000 -3.4318491 0.0000000 0.1976366 0.0000000 -2.2818555 13 Te -2.7444657 0.0000000 -0.0629618 0.0000000 -3.1388585 0.0000000 -0.2337468 0.0000000 -2.6684661 14 Te -2.7444657 0.0000000 -0.0629618 0.0000000 -3.1388585 0.0000000 -0.2337468 0.0000000 -2.6684661 15 Te -2.7444657 0.0000000 0.0629618 0.0000000 -3.1388585 0.0000000 0.2337468 0.0000000 -2.6684661 16 Te -2.7444657 0.0000000 0.0629618 0.0000000 -3.1388585 0.0000000 0.2337468 0.0000000 -2.6684661 17 Ba 3.1321364 0.0000000 0.0386119 0.0000000 2.6031072 0.0000000 -0.2056486 0.0000000 3.0033642 18 Ba 3.1321364 0.0000000 0.0386119 0.0000000 2.6031072 0.0000000 -0.2056486 0.0000000 3.0033642 19 Ba 3.1321364 0.0000000 -0.0386119 0.0000000 2.6031072 0.0000000 0.2056486 0.0000000 3.0033642 20 Ba 3.1321364 0.0000000 -0.0386119 0.0000000 2.6031072 0.0000000 0.2056486 0.0000000 3.0033642 21 Ho 3.8701831 0.0000000 -0.4251016 0.0000000 5.2201769 0.0000000 -0.2580207 0.0000000 3.8824692 22 Ho 3.8701831 0.0000000 -0.4251016 0.0000000 5.2201769 0.0000000 -0.2580207 0.0000000 3.8824692 23 Ho 3.8701831 0.0000000 0.4251016 0.0000000 5.2201769 0.0000000 0.2580207 0.0000000 3.8824692 24 Ho 3.8701831 0.0000000 0.4251016 0.0000000 5.2201769 0.0000000 0.2580207 0.0000000 3.8824692 25 Ho 3.6984485 0.0000000 -0.2682415 0.0000000 4.9458506 0.0000000 -0.1646913 0.0000000 4.7376616 26 Ho 3.6984485 0.0000000 -0.2682415 0.0000000 4.9458506 0.0000000 -0.1646913 0.0000000 4.7376616 27 Ho 3.6984485 0.0000000 0.2682415 0.0000000 4.9458506 0.0000000 0.1646913 0.0000000 4.7376616 28 Ho 3.6984485 0.0000000 0.2682415 0.0000000 4.9458506 0.0000000 0.1646913 0.0000000 4.7376616 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:10:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:10:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.576240139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.400547720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.966947080000004 Atomic positions (fractional): 1 Te 0.97493262163418 0.25000000000000 0.28368903045371 127.600 2 Te 0.02506737836582 0.75000000000000 0.71631096954629 127.600 3 Te 0.47493262163418 0.25000000000000 0.21631096954629 127.600 4 Te 0.52506737836582 0.75000000000000 0.78368903045371 127.600 5 Te 0.87086493481669 0.25000000000000 0.52735376212156 127.600 6 Te 0.12913506518331 0.75000000000000 0.47264623787844 127.600 7 Te 0.37086493481669 0.25000000000000 0.97264623787844 127.600 8 Te 0.62913506518331 0.75000000000000 0.02735376212156 127.600 9 Te 0.79302528352543 0.25000000000000 0.83873910433378 127.600 10 Te 0.20697471647457 0.75000000000000 0.16126089566622 127.600 11 Te 0.29302528352543 0.25000000000000 0.66126089566622 127.600 12 Te 0.70697471647457 0.75000000000000 0.33873910433378 127.600 13 Te 0.91147060231022 0.75000000000000 0.07769191308070 127.600 14 Te 0.08852939768978 0.25000000000000 0.92230808691930 127.600 15 Te 0.41147060231022 0.75000000000000 0.42230808691930 127.600 16 Te 0.58852939768978 0.25000000000000 0.57769191308070 127.600 17 Ba 0.75894074951475 0.75000000000000 0.66892090560068 137.327 18 Ba 0.24105925048525 0.25000000000000 0.33107909439931 137.327 19 Ba 0.25894074951475 0.75000000000000 0.83107909439932 137.327 20 Ba 0.74105925048525 0.25000000000000 0.16892090560069 137.327 21 Ho 0.57886329282817 0.25000000000000 0.90358095921343 164.930 22 Ho 0.42113670717183 0.75000000000000 0.09641904078657 164.930 23 Ho 0.07886329282817 0.25000000000000 0.59641904078657 164.930 24 Ho 0.92113670717183 0.75000000000000 0.40358095921344 164.930 25 Ho 0.43817334587007 0.75000000000000 0.60911823933002 164.930 26 Ho 0.56182665412993 0.25000000000000 0.39088176066998 164.930 27 Ho 0.93817334587007 0.75000000000000 0.89088176066998 164.930 28 Ho 0.06182665412993 0.25000000000000 0.10911823933002 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.576240139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.602190879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.966947080000004 Atomic positions (fractional): 1 Te 0.97493262163418 0.06250000000000 0.28368903045371 127.600 > 1 2 Te 0.97493262163418 0.31250000000000 0.28368903045371 127.600 > 1 3 Te 0.97493262163418 0.56250000000000 0.28368903045371 127.600 > 1 4 Te 0.97493262163418 0.81250000000000 0.28368903045371 127.600 > 1 5 Te 0.02506737836582 0.18750000000000 0.71631096954629 127.600 > 5 6 Te 0.02506737836582 0.43750000000000 0.71631096954629 127.600 > 5 7 Te 0.02506737836582 0.68750000000000 0.71631096954629 127.600 > 5 8 Te 0.02506737836582 0.93750000000000 0.71631096954629 127.600 > 5 9 Te 0.47493262163418 0.06250000000000 0.21631096954629 127.600 > 9 10 Te 0.47493262163418 0.31250000000000 0.21631096954629 127.600 > 9 11 Te 0.47493262163418 0.56250000000000 0.21631096954629 127.600 > 9 12 Te 0.47493262163418 0.81250000000000 0.21631096954629 127.600 > 9 13 Te 0.52506737836582 0.18750000000000 0.78368903045371 127.600 > 13 14 Te 0.52506737836582 0.43750000000000 0.78368903045371 127.600 > 13 15 Te 0.52506737836582 0.68750000000000 0.78368903045371 127.600 > 13 16 Te 0.52506737836582 0.93750000000000 0.78368903045371 127.600 > 13 17 Te 0.87086493481669 0.06250000000000 0.52735376212156 127.600 > 17 18 Te 0.87086493481669 0.31250000000000 0.52735376212156 127.600 > 17 19 Te 0.87086493481669 0.56250000000000 0.52735376212156 127.600 > 17 20 Te 0.87086493481669 0.81250000000000 0.52735376212156 127.600 > 17 21 Te 0.12913506518331 0.18750000000000 0.47264623787844 127.600 > 21 22 Te 0.12913506518331 0.43750000000000 0.47264623787844 127.600 > 21 23 Te 0.12913506518331 0.68750000000000 0.47264623787844 127.600 > 21 24 Te 0.12913506518331 0.93750000000000 0.47264623787844 127.600 > 21 25 Te 0.37086493481669 0.06250000000000 0.97264623787844 127.600 > 25 26 Te 0.37086493481669 0.31250000000000 0.97264623787844 127.600 > 25 27 Te 0.37086493481669 0.56250000000000 0.97264623787844 127.600 > 25 28 Te 0.37086493481669 0.81250000000000 0.97264623787844 127.600 > 25 29 Te 0.62913506518331 0.18750000000000 0.02735376212156 127.600 > 29 30 Te 0.62913506518331 0.43750000000000 0.02735376212156 127.600 > 29 31 Te 0.62913506518331 0.68750000000000 0.02735376212156 127.600 > 29 32 Te 0.62913506518331 0.93750000000000 0.02735376212156 127.600 > 29 33 Te 0.79302528352543 0.06250000000000 0.83873910433378 127.600 > 33 34 Te 0.79302528352543 0.31250000000000 0.83873910433378 127.600 > 33 35 Te 0.79302528352543 0.56250000000000 0.83873910433378 127.600 > 33 36 Te 0.79302528352543 0.81250000000000 0.83873910433378 127.600 > 33 37 Te 0.20697471647457 0.18750000000000 0.16126089566622 127.600 > 37 38 Te 0.20697471647457 0.43750000000000 0.16126089566622 127.600 > 37 39 Te 0.20697471647457 0.68750000000000 0.16126089566622 127.600 > 37 40 Te 0.20697471647457 0.93750000000000 0.16126089566622 127.600 > 37 41 Te 0.29302528352543 0.06250000000000 0.66126089566622 127.600 > 41 42 Te 0.29302528352543 0.31250000000000 0.66126089566622 127.600 > 41 43 Te 0.29302528352543 0.56250000000000 0.66126089566622 127.600 > 41 44 Te 0.29302528352543 0.81250000000000 0.66126089566622 127.600 > 41 45 Te 0.70697471647457 0.18750000000000 0.33873910433378 127.600 > 45 46 Te 0.70697471647457 0.43750000000000 0.33873910433378 127.600 > 45 47 Te 0.70697471647457 0.68750000000000 0.33873910433378 127.600 > 45 48 Te 0.70697471647457 0.93750000000000 0.33873910433378 127.600 > 45 49 Te 0.91147060231022 0.18750000000000 0.07769191308070 127.600 > 49 50 Te 0.91147060231022 0.43750000000000 0.07769191308070 127.600 > 49 51 Te 0.91147060231022 0.68750000000000 0.07769191308070 127.600 > 49 52 Te 0.91147060231022 0.93750000000000 0.07769191308070 127.600 > 49 53 Te 0.08852939768978 0.06250000000000 0.92230808691930 127.600 > 53 54 Te 0.08852939768978 0.31250000000000 0.92230808691930 127.600 > 53 55 Te 0.08852939768978 0.56250000000000 0.92230808691930 127.600 > 53 56 Te 0.08852939768978 0.81250000000000 0.92230808691930 127.600 > 53 57 Te 0.41147060231022 0.18750000000000 0.42230808691930 127.600 > 57 58 Te 0.41147060231022 0.43750000000000 0.42230808691930 127.600 > 57 59 Te 0.41147060231022 0.68750000000000 0.42230808691930 127.600 > 57 60 Te 0.41147060231022 0.93750000000000 0.42230808691930 127.600 > 57 61 Te 0.58852939768978 0.06250000000000 0.57769191308070 127.600 > 61 62 Te 0.58852939768978 0.31250000000000 0.57769191308070 127.600 > 61 63 Te 0.58852939768978 0.56250000000000 0.57769191308070 127.600 > 61 64 Te 0.58852939768978 0.81250000000000 0.57769191308070 127.600 > 61 65 Ba 0.75894074951475 0.18750000000000 0.66892090560068 137.327 > 65 66 Ba 0.75894074951475 0.43750000000000 0.66892090560068 137.327 > 65 67 Ba 0.75894074951475 0.68750000000000 0.66892090560068 137.327 > 65 68 Ba 0.75894074951475 0.93750000000000 0.66892090560068 137.327 > 65 69 Ba 0.24105925048525 0.06250000000000 0.33107909439931 137.327 > 69 70 Ba 0.24105925048525 0.31250000000000 0.33107909439931 137.327 > 69 71 Ba 0.24105925048525 0.56250000000000 0.33107909439931 137.327 > 69 72 Ba 0.24105925048525 0.81250000000000 0.33107909439931 137.327 > 69 73 Ba 0.25894074951475 0.18750000000000 0.83107909439932 137.327 > 73 74 Ba 0.25894074951475 0.43750000000000 0.83107909439932 137.327 > 73 75 Ba 0.25894074951475 0.68750000000000 0.83107909439932 137.327 > 73 76 Ba 0.25894074951475 0.93750000000000 0.83107909439932 137.327 > 73 77 Ba 0.74105925048525 0.06250000000000 0.16892090560069 137.327 > 77 78 Ba 0.74105925048525 0.31250000000000 0.16892090560069 137.327 > 77 79 Ba 0.74105925048525 0.56250000000000 0.16892090560069 137.327 > 77 80 Ba 0.74105925048525 0.81250000000000 0.16892090560069 137.327 > 77 81 Ho 0.57886329282817 0.06250000000000 0.90358095921343 164.930 > 81 82 Ho 0.57886329282817 0.31250000000000 0.90358095921343 164.930 > 81 83 Ho 0.57886329282817 0.56250000000000 0.90358095921343 164.930 > 81 84 Ho 0.57886329282817 0.81250000000000 0.90358095921343 164.930 > 81 85 Ho 0.42113670717183 0.18750000000000 0.09641904078657 164.930 > 85 86 Ho 0.42113670717183 0.43750000000000 0.09641904078657 164.930 > 85 87 Ho 0.42113670717183 0.68750000000000 0.09641904078657 164.930 > 85 88 Ho 0.42113670717183 0.93750000000000 0.09641904078657 164.930 > 85 89 Ho 0.07886329282817 0.06250000000000 0.59641904078657 164.930 > 89 90 Ho 0.07886329282817 0.31250000000000 0.59641904078657 164.930 > 89 91 Ho 0.07886329282817 0.56250000000000 0.59641904078657 164.930 > 89 92 Ho 0.07886329282817 0.81250000000000 0.59641904078657 164.930 > 89 93 Ho 0.92113670717183 0.18750000000000 0.40358095921344 164.930 > 93 94 Ho 0.92113670717183 0.43750000000000 0.40358095921344 164.930 > 93 95 Ho 0.92113670717183 0.68750000000000 0.40358095921344 164.930 > 93 96 Ho 0.92113670717183 0.93750000000000 0.40358095921344 164.930 > 93 97 Ho 0.43817334587007 0.18750000000000 0.60911823933002 164.930 > 97 98 Ho 0.43817334587007 0.43750000000000 0.60911823933002 164.930 > 97 99 Ho 0.43817334587007 0.68750000000000 0.60911823933002 164.930 > 97 100 Ho 0.43817334587007 0.93750000000000 0.60911823933002 164.930 > 97 101 Ho 0.56182665412993 0.06250000000000 0.39088176066998 164.930 > 101 102 Ho 0.56182665412993 0.31250000000000 0.39088176066998 164.930 > 101 103 Ho 0.56182665412993 0.56250000000000 0.39088176066998 164.930 > 101 104 Ho 0.56182665412993 0.81250000000000 0.39088176066998 164.930 > 101 105 Ho 0.93817334587007 0.18750000000000 0.89088176066998 164.930 > 105 106 Ho 0.93817334587007 0.43750000000000 0.89088176066998 164.930 > 105 107 Ho 0.93817334587007 0.68750000000000 0.89088176066998 164.930 > 105 108 Ho 0.93817334587007 0.93750000000000 0.89088176066998 164.930 > 105 109 Ho 0.06182665412993 0.06250000000000 0.10911823933002 164.930 > 109 110 Ho 0.06182665412993 0.31250000000000 0.10911823933002 164.930 > 109 111 Ho 0.06182665412993 0.56250000000000 0.10911823933002 164.930 > 109 112 Ho 0.06182665412993 0.81250000000000 0.10911823933002 164.930 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.6386399 0.0000000 0.0000000 0.0000000 10.7015119 0.0000000 0.0000000 0.0000000 9.8373920 -------------------------- Born effective charges -------------------------- 1 Te -1.9675706 0.0000000 0.5622328 0.0000000 -2.8347806 0.0000000 0.7724136 0.0000000 -3.7331892 2 Te -1.9675706 0.0000000 0.5622328 0.0000000 -2.8347806 0.0000000 0.7724136 0.0000000 -3.7331892 3 Te -1.9675706 0.0000000 -0.5622328 0.0000000 -2.8347806 0.0000000 -0.7724136 0.0000000 -3.7331892 4 Te -1.9675706 0.0000000 -0.5622328 0.0000000 -2.8347806 0.0000000 -0.7724136 0.0000000 -3.7331892 5 Te -2.3818371 0.0000000 0.1558011 0.0000000 -3.3636466 0.0000000 0.1613872 0.0000000 -2.9399841 6 Te -2.3818371 0.0000000 0.1558011 0.0000000 -3.3636466 0.0000000 0.1613872 0.0000000 -2.9399841 7 Te -2.3818371 0.0000000 -0.1558011 0.0000000 -3.3636466 0.0000000 -0.1613872 0.0000000 -2.9399841 8 Te -2.3818371 0.0000000 -0.1558011 0.0000000 -3.3636466 0.0000000 -0.1613872 0.0000000 -2.9399841 9 Te -3.6068947 0.0000000 -0.2359414 0.0000000 -3.4318491 0.0000000 -0.1976366 0.0000000 -2.2818555 10 Te -3.6068947 0.0000000 -0.2359414 0.0000000 -3.4318491 0.0000000 -0.1976366 0.0000000 -2.2818555 11 Te -3.6068947 0.0000000 0.2359414 0.0000000 -3.4318491 0.0000000 0.1976366 0.0000000 -2.2818555 12 Te -3.6068947 0.0000000 0.2359414 0.0000000 -3.4318491 0.0000000 0.1976366 0.0000000 -2.2818555 13 Te -2.7444657 0.0000000 -0.0629618 0.0000000 -3.1388585 0.0000000 -0.2337468 0.0000000 -2.6684661 14 Te -2.7444657 0.0000000 -0.0629618 0.0000000 -3.1388585 0.0000000 -0.2337468 0.0000000 -2.6684661 15 Te -2.7444657 0.0000000 0.0629618 0.0000000 -3.1388585 0.0000000 0.2337468 0.0000000 -2.6684661 16 Te -2.7444657 0.0000000 0.0629618 0.0000000 -3.1388585 0.0000000 0.2337468 0.0000000 -2.6684661 17 Ba 3.1321364 0.0000000 0.0386119 0.0000000 2.6031072 0.0000000 -0.2056486 0.0000000 3.0033642 18 Ba 3.1321364 0.0000000 0.0386119 0.0000000 2.6031072 0.0000000 -0.2056486 0.0000000 3.0033642 19 Ba 3.1321364 0.0000000 -0.0386119 0.0000000 2.6031072 0.0000000 0.2056486 0.0000000 3.0033642 20 Ba 3.1321364 0.0000000 -0.0386119 0.0000000 2.6031072 0.0000000 0.2056486 0.0000000 3.0033642 21 Ho 3.8701831 0.0000000 -0.4251016 0.0000000 5.2201769 0.0000000 -0.2580207 0.0000000 3.8824692 22 Ho 3.8701831 0.0000000 -0.4251016 0.0000000 5.2201769 0.0000000 -0.2580207 0.0000000 3.8824692 23 Ho 3.8701831 0.0000000 0.4251016 0.0000000 5.2201769 0.0000000 0.2580207 0.0000000 3.8824692 24 Ho 3.8701831 0.0000000 0.4251016 0.0000000 5.2201769 0.0000000 0.2580207 0.0000000 3.8824692 25 Ho 3.6984485 0.0000000 -0.2682415 0.0000000 4.9458506 0.0000000 -0.1646913 0.0000000 4.7376616 26 Ho 3.6984485 0.0000000 -0.2682415 0.0000000 4.9458506 0.0000000 -0.1646913 0.0000000 4.7376616 27 Ho 3.6984485 0.0000000 0.2682415 0.0000000 4.9458506 0.0000000 0.1646913 0.0000000 4.7376616 28 Ho 3.6984485 0.0000000 0.2682415 0.0000000 4.9458506 0.0000000 0.1646913 0.0000000 4.7376616 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| -0.000 ( 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 0.788 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.600 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 15.440 0.000 0.000) 15.440 0.340 ( 17.840 0.000 0.000) 17.840 0.560 ( 29.242 0.000 0.000) 29.242 0.775 ( -7.912 0.000 0.000) 7.912 0.833 ( 2.340 0.000 0.000) 2.340 0.860 ( -7.620 0.000 0.000) 7.620 0.945 ( -2.937 0.000 0.000) 2.937 1.047 ( 4.048 0.000 0.000) 4.048 1.076 ( -0.569 0.000 0.000) 0.569 1.091 ( -1.658 0.000 0.000) 1.658 1.142 ( -3.098 0.000 0.000) 3.098 1.153 ( -2.202 0.000 0.000) 2.202 1.257 ( -4.469 0.000 0.000) 4.469 1.287 ( 1.893 0.000 0.000) 1.893 1.293 ( 1.052 0.000 0.000) 1.052 1.375 ( -3.628 0.000 0.000) 3.628 1.404 ( 3.466 0.000 0.000) 3.466 1.431 ( 2.715 0.000 0.000) 2.715 1.489 ( -2.624 0.000 0.000) 2.624 1.651 ( -9.923 0.000 0.000) 9.923 1.747 ( 3.822 0.000 0.000) 3.822 1.900 ( -1.431 0.000 0.000) 1.431 1.915 ( 3.368 0.000 0.000) 3.368 1.929 ( -1.135 0.000 0.000) 1.135 1.961 ( 3.124 0.000 0.000) 3.124 2.035 ( 0.966 0.000 0.000) 0.966 2.037 ( -0.896 0.000 0.000) 0.896 2.051 ( -6.085 0.000 0.000) 6.085 2.074 ( -3.684 0.000 0.000) 3.684 2.111 ( -3.454 0.000 0.000) 3.454 2.113 ( 2.380 0.000 0.000) 2.380 2.250 ( -4.279 0.000 0.000) 4.279 2.374 ( -6.648 0.000 0.000) 6.648 2.433 ( 5.907 0.000 0.000) 5.907 2.438 ( -8.429 0.000 0.000) 8.429 2.530 ( -0.360 0.000 0.000) 0.360 2.684 ( 2.127 0.000 0.000) 2.127 2.699 ( 0.897 0.000 0.000) 0.897 2.760 ( 2.168 0.000 0.000) 2.168 2.793 ( 2.427 0.000 0.000) 2.427 2.803 ( -1.099 0.000 0.000) 1.099 2.820 ( 0.624 0.000 0.000) 0.624 2.835 ( 2.129 0.000 0.000) 2.129 2.837 ( 5.832 0.000 0.000) 5.832 2.897 ( -0.157 0.000 0.000) 0.157 2.899 ( -0.024 0.000 0.000) 0.024 2.940 ( 0.205 0.000 0.000) 0.205 2.979 ( 0.565 0.000 0.000) 0.565 2.997 ( -2.597 0.000 0.000) 2.597 3.053 ( 0.093 0.000 0.000) 0.093 3.061 ( 0.409 0.000 0.000) 0.409 3.076 ( -1.249 0.000 0.000) 1.249 3.147 ( 0.175 0.000 0.000) 0.175 3.197 ( -1.998 0.000 0.000) 1.998 3.247 ( -0.450 0.000 0.000) 0.450 3.247 ( -0.749 0.000 0.000) 0.749 3.269 ( -0.460 0.000 0.000) 0.460 3.283 ( 1.315 0.000 0.000) 1.315 3.304 ( 1.612 0.000 0.000) 1.612 3.321 ( -0.570 0.000 0.000) 0.570 3.338 ( 0.195 0.000 0.000) 0.195 3.345 ( -0.510 0.000 0.000) 0.510 3.376 ( 2.472 0.000 0.000) 2.472 3.421 ( 4.343 0.000 0.000) 4.343 3.484 ( 7.589 0.000 0.000) 7.589 3.524 ( -1.022 0.000 0.000) 1.022 3.579 ( 3.490 0.000 0.000) 3.490 3.599 ( 0.458 0.000 0.000) 0.458 3.698 ( 0.504 0.000 0.000) 0.504 3.711 ( 1.363 0.000 0.000) 1.363 3.839 ( 4.400 0.000 0.000) 4.400 3.868 ( -5.524 0.000 0.000) 5.524 4.044 ( 0.215 0.000 0.000) 0.215 4.051 ( -7.205 0.000 0.000) 7.205 4.078 ( -0.843 0.000 0.000) 0.843 4.193 ( -3.663 0.000 0.000) 3.663 4.251 ( -0.984 0.000 0.000) 0.984 4.258 ( -0.524 0.000 0.000) 0.524 4.366 ( 2.548 0.000 0.000) 2.548 4.497 ( -3.762 0.000 0.000) 3.762 4.633 ( 2.280 0.000 0.000) 2.280 4.636 ( 3.142 0.000 0.000) 3.142 4.760 ( -0.905 0.000 0.000) 0.905 4.761 ( -1.443 0.000 0.000) 1.443 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -13.655 0.000 0.000) 13.655 0.561 ( 13.655 0.000 0.000) 13.655 0.644 ( -14.809 0.000 0.000) 14.809 0.644 ( 14.809 0.000 0.000) 14.809 0.885 ( -4.281 0.000 0.000) 4.281 0.885 ( 4.281 0.000 0.000) 4.281 1.049 ( -12.460 0.000 0.000) 12.460 1.049 ( 12.460 0.000 0.000) 12.460 1.098 ( -1.226 0.000 0.000) 1.226 1.098 ( 1.226 0.000 0.000) 1.226 1.128 ( -14.095 0.000 0.000) 14.095 1.128 ( 14.095 0.000 0.000) 14.095 1.157 ( -5.255 0.000 0.000) 5.255 1.157 ( 5.255 0.000 0.000) 5.255 1.305 ( -0.008 0.000 0.000) 0.008 1.305 ( 0.008 0.000 0.000) 0.008 1.456 ( -2.096 0.000 0.000) 2.096 1.456 ( 2.096 0.000 0.000) 2.096 1.494 ( -4.190 0.000 0.000) 4.190 1.494 ( 4.190 0.000 0.000) 4.190 1.891 ( -4.715 0.000 0.000) 4.715 1.891 ( 4.715 0.000 0.000) 4.715 1.916 ( -5.737 0.000 0.000) 5.737 1.916 ( 5.737 0.000 0.000) 5.737 1.992 ( -4.705 0.000 0.000) 4.705 1.992 ( 4.705 0.000 0.000) 4.705 2.034 ( -4.464 0.000 0.000) 4.464 2.034 ( 4.464 0.000 0.000) 4.464 2.036 ( -0.454 0.000 0.000) 0.454 2.036 ( 0.454 0.000 0.000) 0.454 2.183 ( -4.464 0.000 0.000) 4.464 2.183 ( 4.464 0.000 0.000) 4.464 2.312 ( -3.027 0.000 0.000) 3.027 2.312 ( 3.027 0.000 0.000) 3.027 2.513 ( -2.215 0.000 0.000) 2.215 2.513 ( 2.215 0.000 0.000) 2.215 2.715 ( -0.073 0.000 0.000) 0.073 2.715 ( 0.073 0.000 0.000) 0.073 2.757 ( -0.869 0.000 0.000) 0.869 2.757 ( 0.869 0.000 0.000) 0.869 2.824 ( -0.538 0.000 0.000) 0.538 2.824 ( 0.538 0.000 0.000) 0.538 2.880 ( -2.062 0.000 0.000) 2.062 2.880 ( 2.062 0.000 0.000) 2.062 2.947 ( -2.349 0.000 0.000) 2.349 2.947 ( 2.349 0.000 0.000) 2.349 2.954 ( -1.613 0.000 0.000) 1.613 2.954 ( 1.613 0.000 0.000) 1.613 2.990 ( -6.499 0.000 0.000) 6.499 2.990 ( 6.499 0.000 0.000) 6.499 3.059 ( -0.468 0.000 0.000) 0.468 3.059 ( 0.468 0.000 0.000) 0.468 3.162 ( -1.487 0.000 0.000) 1.487 3.162 ( 1.487 0.000 0.000) 1.487 3.241 ( -0.062 0.000 0.000) 0.062 3.241 ( 0.062 0.000 0.000) 0.062 3.303 ( -2.785 0.000 0.000) 2.785 3.303 ( 2.785 0.000 0.000) 2.785 3.306 ( -1.102 0.000 0.000) 1.102 3.306 ( 1.102 0.000 0.000) 1.102 3.330 ( -1.115 0.000 0.000) 1.115 3.330 ( 1.115 0.000 0.000) 1.115 3.445 ( -2.825 0.000 0.000) 2.825 3.445 ( 2.825 0.000 0.000) 2.825 3.525 ( -1.641 0.000 0.000) 1.641 3.525 ( 1.641 0.000 0.000) 1.641 3.630 ( -0.249 0.000 0.000) 0.249 3.630 ( 0.249 0.000 0.000) 0.249 3.716 ( -2.599 0.000 0.000) 2.599 3.716 ( 2.599 0.000 0.000) 2.599 3.873 ( -7.570 0.000 0.000) 7.570 3.873 ( 7.570 0.000 0.000) 7.570 3.963 ( -5.569 0.000 0.000) 5.569 3.963 ( 5.569 0.000 0.000) 5.569 4.121 ( -3.711 0.000 0.000) 3.711 4.121 ( 3.711 0.000 0.000) 3.711 4.248 ( -0.409 0.000 0.000) 0.409 4.248 ( 0.409 0.000 0.000) 0.409 4.425 ( -3.764 0.000 0.000) 3.764 4.425 ( 3.764 0.000 0.000) 3.764 4.668 ( -0.557 0.000 0.000) 0.557 4.668 ( 0.557 0.000 0.000) 0.557 4.743 ( -0.295 0.000 0.000) 0.295 4.743 ( 0.295 0.000 0.000) 0.295 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.380 ( 0.000 18.151 0.000) 18.151 0.415 ( 0.000 19.760 0.000) 19.760 0.699 ( 0.000 32.068 0.000) 32.068 0.847 ( 0.000 5.296 0.000) 5.296 0.936 ( 0.000 5.585 0.000) 5.585 0.982 ( 0.000 4.436 0.000) 4.436 1.014 ( 0.000 3.174 0.000) 3.174 1.088 ( 0.000 5.081 0.000) 5.081 1.147 ( 0.000 2.312 0.000) 2.312 1.178 ( 0.000 6.286 0.000) 6.286 1.201 ( 0.000 2.407 0.000) 2.407 1.226 ( 0.000 -1.041 0.000) 1.041 1.243 ( 0.000 5.430 0.000) 5.430 1.343 ( 0.000 3.365 0.000) 3.365 1.372 ( 0.000 -0.318 0.000) 0.318 1.377 ( 0.000 12.197 0.000) 12.197 1.386 ( 0.000 2.836 0.000) 2.836 1.465 ( 0.000 4.651 0.000) 4.651 1.630 ( 0.000 -8.490 0.000) 8.490 1.678 ( 0.000 2.797 0.000) 2.797 1.678 ( 0.000 11.390 0.000) 11.390 1.881 ( 0.000 0.429 0.000) 0.429 1.933 ( 0.000 -2.564 0.000) 2.564 1.943 ( 0.000 -0.346 0.000) 0.346 1.976 ( 0.000 -2.456 0.000) 2.456 2.055 ( 0.000 3.687 0.000) 3.687 2.074 ( 0.000 -2.102 0.000) 2.102 2.114 ( 0.000 -0.922 0.000) 0.922 2.154 ( 0.000 1.546 0.000) 1.546 2.171 ( 0.000 13.113 0.000) 13.113 2.201 ( 0.000 7.363 0.000) 7.363 2.330 ( 0.000 0.328 0.000) 0.328 2.339 ( 0.000 2.140 0.000) 2.140 2.440 ( 0.000 -0.456 0.000) 0.456 2.494 ( 0.000 2.415 0.000) 2.415 2.497 ( 0.000 -2.774 0.000) 2.774 2.606 ( 0.000 -3.114 0.000) 3.114 2.615 ( 0.000 -2.811 0.000) 2.811 2.653 ( 0.000 -1.214 0.000) 1.214 2.672 ( 0.000 -4.080 0.000) 4.080 2.748 ( 0.000 -4.589 0.000) 4.589 2.809 ( 0.000 -0.249 0.000) 0.249 2.830 ( 0.000 -1.510 0.000) 1.510 2.861 ( 0.000 -3.706 0.000) 3.706 2.918 ( 0.000 4.472 0.000) 4.472 2.947 ( 0.000 -0.742 0.000) 0.742 2.975 ( 0.000 6.009 0.000) 6.009 2.977 ( 0.000 4.965 0.000) 4.965 3.077 ( 0.000 3.533 0.000) 3.533 3.094 ( 0.000 3.281 0.000) 3.281 3.097 ( 0.000 1.898 0.000) 1.898 3.120 ( 0.000 4.097 0.000) 4.097 3.177 ( 0.000 -1.967 0.000) 1.967 3.254 ( 0.000 0.398 0.000) 0.398 3.270 ( 0.000 8.460 0.000) 8.460 3.310 ( 0.000 1.123 0.000) 1.123 3.348 ( 0.000 5.646 0.000) 5.646 3.351 ( 0.000 1.229 0.000) 1.229 3.355 ( 0.000 2.425 0.000) 2.425 3.363 ( 0.000 2.170 0.000) 2.170 3.375 ( 0.000 8.443 0.000) 8.443 3.389 ( 0.000 9.054 0.000) 9.054 3.485 ( 0.000 6.788 0.000) 6.788 3.489 ( 0.000 9.312 0.000) 9.312 3.536 ( 0.000 -0.222 0.000) 0.222 3.551 ( 0.000 1.274 0.000) 1.274 3.588 ( 0.000 -0.756 0.000) 0.756 3.675 ( 0.000 -1.127 0.000) 1.127 3.719 ( 0.000 0.949 0.000) 0.949 3.743 ( 0.000 -0.863 0.000) 0.863 3.781 ( 0.000 -1.743 0.000) 1.743 3.947 ( 0.000 0.817 0.000) 0.817 4.002 ( 0.000 -1.099 0.000) 1.099 4.082 ( 0.000 -0.554 0.000) 0.554 4.101 ( 0.000 -2.518 0.000) 2.518 4.216 ( 0.000 -4.757 0.000) 4.757 4.222 ( 0.000 -3.492 0.000) 3.492 4.261 ( 0.000 -1.271 0.000) 1.271 4.265 ( 0.000 -6.710 0.000) 6.710 4.522 ( 0.000 -6.782 0.000) 6.782 4.538 ( 0.000 -4.804 0.000) 4.804 4.538 ( 0.000 -6.291 0.000) 6.291 4.671 ( 0.000 -0.766 0.000) 0.766 4.696 ( 0.000 -6.437 0.000) 6.437 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 11.347 11.765 0.000) 16.345 0.498 ( 8.084 15.711 0.000) 17.669 0.843 ( -0.613 10.949 0.000) 10.966 0.863 ( 1.767 7.555 0.000) 7.758 0.897 ( 9.630 16.756 0.000) 19.327 0.947 ( -6.143 6.475 0.000) 8.925 0.989 ( -2.712 4.237 0.000) 5.031 1.064 ( -3.406 -0.596 0.000) 3.458 1.094 ( -0.386 4.844 0.000) 4.859 1.173 ( 0.923 5.147 0.000) 5.230 1.199 ( -1.972 2.876 0.000) 3.487 1.209 ( 0.486 3.888 0.000) 3.918 1.284 ( -0.607 2.188 0.000) 2.271 1.326 ( -0.488 5.833 0.000) 5.854 1.377 ( 0.217 9.945 0.000) 9.947 1.399 ( 1.983 0.568 0.000) 2.062 1.423 ( 3.187 2.426 0.000) 4.005 1.502 ( 3.513 6.278 0.000) 7.194 1.589 ( -6.114 -1.064 0.000) 6.206 1.645 ( -2.957 8.166 0.000) 8.685 1.718 ( 4.088 -1.551 0.000) 4.372 1.860 ( -3.141 1.132 0.000) 3.339 1.901 ( -3.761 -5.790 0.000) 6.904 1.927 ( 1.173 0.522 0.000) 1.284 1.948 ( -2.997 -2.752 0.000) 4.069 2.032 ( -3.854 -0.371 0.000) 3.872 2.046 ( -1.322 4.934 0.000) 5.108 2.071 ( -3.163 0.803 0.000) 3.264 2.121 ( -1.292 7.210 0.000) 7.324 2.122 ( -1.920 2.233 0.000) 2.945 2.241 ( 3.292 7.085 0.000) 7.813 2.283 ( -1.213 1.927 0.000) 2.276 2.421 ( -0.758 4.185 0.000) 4.253 2.437 ( -3.201 0.367 0.000) 3.222 2.454 ( 0.019 4.402 0.000) 4.402 2.503 ( 0.998 -1.489 0.000) 1.792 2.593 ( 0.120 -2.134 0.000) 2.137 2.604 ( 0.937 -6.628 0.000) 6.693 2.674 ( 0.524 -4.730 0.000) 4.759 2.718 ( 2.777 -4.383 0.000) 5.189 2.774 ( -3.355 -2.758 0.000) 4.343 2.785 ( 2.878 -4.020 0.000) 4.944 2.809 ( 0.397 -1.615 0.000) 1.664 2.887 ( 0.881 -3.265 0.000) 3.382 2.922 ( 1.818 2.288 0.000) 2.922 2.957 ( 3.252 4.271 0.000) 5.368 2.982 ( 0.677 5.408 0.000) 5.450 3.005 ( -0.094 4.216 0.000) 4.217 3.046 ( -2.216 3.077 0.000) 3.792 3.091 ( -0.264 3.096 0.000) 3.108 3.104 ( -0.174 2.710 0.000) 2.715 3.126 ( -1.568 3.567 0.000) 3.897 3.206 ( 3.337 -1.787 0.000) 3.785 3.258 ( 0.206 5.056 0.000) 5.060 3.303 ( 2.039 4.641 0.000) 5.069 3.324 ( -0.724 3.714 0.000) 3.784 3.335 ( 0.472 1.766 0.000) 1.828 3.349 ( -0.878 8.069 0.000) 8.116 3.358 ( 0.150 3.585 0.000) 3.588 3.374 ( 3.224 1.099 0.000) 3.406 3.377 ( 0.217 4.977 0.000) 4.981 3.438 ( 3.503 7.130 0.000) 7.944 3.467 ( -0.410 8.556 0.000) 8.566 3.510 ( -2.527 0.952 0.000) 2.700 3.553 ( 4.092 5.826 0.000) 7.120 3.590 ( 0.036 2.768 0.000) 2.768 3.592 ( 0.931 -0.506 0.000) 1.060 3.605 ( -4.748 6.854 0.000) 8.338 3.689 ( 1.039 -0.851 0.000) 1.342 3.732 ( 2.559 0.881 0.000) 2.707 3.826 ( 4.201 -1.261 0.000) 4.386 3.861 ( -6.736 0.815 0.000) 6.785 4.031 ( 0.875 -1.682 0.000) 1.896 4.031 ( -7.054 -2.201 0.000) 7.390 4.062 ( -2.424 -1.196 0.000) 2.703 4.182 ( -3.941 -1.934 0.000) 4.390 4.203 ( 0.758 -3.854 0.000) 3.928 4.245 ( -0.871 -0.755 0.000) 1.153 4.311 ( 3.477 -4.846 0.000) 5.964 4.470 ( -4.346 -3.973 0.000) 5.888 4.551 ( 1.297 -7.151 0.000) 7.268 4.567 ( 1.820 -5.920 0.000) 6.194 4.660 ( -0.578 -5.422 0.000) 5.452 4.688 ( -0.865 -6.387 0.000) 6.445 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -7.216 9.617 0.000) 12.023 0.667 ( 7.216 9.617 0.000) 12.023 0.752 ( -10.428 7.394 0.000) 12.783 0.752 ( 10.428 7.394 0.000) 12.783 0.929 ( -4.002 4.052 0.000) 5.695 0.929 ( 4.002 4.052 0.000) 5.695 1.057 ( -1.200 2.183 0.000) 2.491 1.057 ( 1.200 2.183 0.000) 2.491 1.157 ( -5.429 7.683 0.000) 9.407 1.157 ( 5.429 7.683 0.000) 9.407 1.226 ( -4.263 4.422 0.000) 6.142 1.226 ( 4.263 4.422 0.000) 6.142 1.257 ( -7.966 7.842 0.000) 11.179 1.257 ( 7.966 7.842 0.000) 11.179 1.391 ( -1.717 7.885 0.000) 8.070 1.391 ( 1.717 7.885 0.000) 8.070 1.475 ( -2.658 1.828 0.000) 3.226 1.475 ( 2.658 1.828 0.000) 3.226 1.576 ( -4.204 7.890 0.000) 8.940 1.576 ( 4.204 7.890 0.000) 8.940 1.811 ( -5.329 -8.321 0.000) 9.881 1.811 ( 5.329 -8.321 0.000) 9.881 1.870 ( -4.189 -1.503 0.000) 4.450 1.870 ( 4.189 -1.503 0.000) 4.450 1.969 ( -2.776 1.150 0.000) 3.005 1.969 ( 2.776 1.150 0.000) 3.005 2.033 ( -0.556 3.087 0.000) 3.137 2.033 ( 0.556 3.087 0.000) 3.137 2.109 ( -0.254 3.705 0.000) 3.714 2.109 ( 0.254 3.705 0.000) 3.714 2.312 ( -3.114 3.075 0.000) 4.377 2.312 ( 3.114 3.075 0.000) 4.377 2.339 ( -3.682 7.825 0.000) 8.647 2.339 ( 3.682 7.825 0.000) 8.647 2.508 ( -1.216 0.693 0.000) 1.400 2.508 ( 1.216 0.693 0.000) 1.400 2.609 ( -0.351 -5.967 0.000) 5.977 2.609 ( 0.351 -5.967 0.000) 5.977 2.694 ( -2.564 -4.050 0.000) 4.794 2.694 ( 2.564 -4.050 0.000) 4.794 2.783 ( -1.626 -3.702 0.000) 4.044 2.783 ( 1.626 -3.702 0.000) 4.044 2.866 ( -3.067 -3.979 0.000) 5.023 2.866 ( 3.067 -3.979 0.000) 5.023 2.974 ( -2.595 3.064 0.000) 4.015 2.974 ( 2.595 3.064 0.000) 4.015 2.996 ( -0.591 4.509 0.000) 4.547 2.996 ( 0.591 4.509 0.000) 4.547 3.058 ( -4.230 4.017 0.000) 5.834 3.058 ( 4.230 4.017 0.000) 5.834 3.095 ( -0.414 2.908 0.000) 2.937 3.095 ( 0.414 2.908 0.000) 2.937 3.253 ( -1.162 0.480 0.000) 1.258 3.253 ( 1.162 0.480 0.000) 1.258 3.319 ( -0.108 5.554 0.000) 5.556 3.319 ( 0.108 5.554 0.000) 5.556 3.337 ( -0.382 5.930 0.000) 5.942 3.337 ( 0.382 5.930 0.000) 5.942 3.366 ( -1.017 5.441 0.000) 5.535 3.366 ( 1.017 5.441 0.000) 5.535 3.448 ( -3.453 1.555 0.000) 3.788 3.448 ( 3.453 1.555 0.000) 3.788 3.469 ( -0.498 10.058 0.000) 10.070 3.469 ( 0.498 10.058 0.000) 10.070 3.551 ( -1.568 2.789 0.000) 3.200 3.551 ( 1.568 2.789 0.000) 3.200 3.634 ( -0.686 0.491 0.000) 0.844 3.634 ( 0.686 0.491 0.000) 0.844 3.740 ( -5.441 1.073 0.000) 5.546 3.740 ( 5.441 1.073 0.000) 5.546 3.854 ( -8.729 -0.485 0.000) 8.742 3.854 ( 8.729 -0.485 0.000) 8.742 3.945 ( -5.635 -2.148 0.000) 6.031 3.945 ( 5.635 -2.148 0.000) 6.031 4.104 ( -4.046 -1.648 0.000) 4.369 4.104 ( 4.046 -1.648 0.000) 4.369 4.227 ( -1.254 -1.488 0.000) 1.946 4.227 ( 1.254 -1.488 0.000) 1.946 4.385 ( -4.488 -3.629 0.000) 5.772 4.385 ( 4.488 -3.629 0.000) 5.772 4.576 ( -0.923 -7.926 0.000) 7.980 4.576 ( 0.923 -7.926 0.000) 7.980 4.667 ( -1.219 -6.255 0.000) 6.372 4.667 ( 1.219 -6.255 0.000) 6.372 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.739 ( 0.000 16.230 0.000) 16.230 0.808 ( 0.000 17.997 0.000) 17.997 0.978 ( 0.000 6.616 0.000) 6.616 1.062 ( 0.000 5.318 0.000) 5.318 1.075 ( 0.000 4.691 0.000) 4.691 1.104 ( 0.000 4.966 0.000) 4.966 1.201 ( 0.000 5.518 0.000) 5.518 1.216 ( 0.000 3.650 0.000) 3.650 1.226 ( 0.000 11.626 0.000) 11.626 1.232 ( 0.000 1.960 0.000) 1.960 1.302 ( 0.000 8.152 0.000) 8.152 1.306 ( 0.000 1.427 0.000) 1.427 1.343 ( 0.000 16.638 0.000) 16.638 1.420 ( 0.000 3.496 0.000) 3.496 1.447 ( 0.000 6.451 0.000) 6.451 1.480 ( 0.000 6.545 0.000) 6.545 1.484 ( 0.000 -3.734 0.000) 3.734 1.557 ( 0.000 4.552 0.000) 4.552 1.703 ( 0.000 -0.250 0.000) 0.250 1.718 ( 0.000 10.846 0.000) 10.846 1.836 ( 0.000 0.165 0.000) 0.165 1.888 ( 0.000 -0.442 0.000) 0.442 1.921 ( 0.000 1.060 0.000) 1.060 1.974 ( 0.000 11.504 0.000) 11.504 1.989 ( 0.000 3.458 0.000) 3.458 2.024 ( 0.000 -2.199 0.000) 2.199 2.055 ( 0.000 -3.901 0.000) 3.901 2.179 ( 0.000 7.121 0.000) 7.121 2.252 ( 0.000 5.978 0.000) 5.978 2.314 ( 0.000 -1.370 0.000) 1.370 2.381 ( 0.000 4.583 0.000) 4.583 2.386 ( 0.000 -0.946 0.000) 0.946 2.395 ( 0.000 -5.836 0.000) 5.836 2.400 ( 0.000 6.496 0.000) 6.496 2.444 ( 0.000 -4.127 0.000) 4.127 2.474 ( 0.000 11.084 0.000) 11.084 2.573 ( 0.000 -2.000 0.000) 2.000 2.573 ( 0.000 -6.215 0.000) 6.215 2.649 ( 0.000 3.192 0.000) 3.192 2.689 ( 0.000 7.518 0.000) 7.518 2.708 ( 0.000 1.143 0.000) 1.143 2.755 ( 0.000 -3.723 0.000) 3.723 2.782 ( 0.000 -3.244 0.000) 3.244 2.790 ( 0.000 -2.202 0.000) 2.202 2.965 ( 0.000 1.343 0.000) 1.343 3.011 ( 0.000 3.666 0.000) 3.666 3.051 ( 0.000 1.733 0.000) 1.733 3.087 ( 0.000 3.635 0.000) 3.635 3.110 ( 0.000 -0.520 0.000) 0.520 3.137 ( 0.000 1.910 0.000) 1.910 3.157 ( 0.000 2.679 0.000) 2.679 3.180 ( 0.000 2.609 0.000) 2.609 3.204 ( 0.000 3.803 0.000) 3.803 3.283 ( 0.000 2.223 0.000) 2.223 3.313 ( 0.000 0.891 0.000) 0.891 3.371 ( 0.000 1.828 0.000) 1.828 3.373 ( 0.000 1.332 0.000) 1.332 3.405 ( 0.000 1.501 0.000) 1.501 3.446 ( 0.000 3.552 0.000) 3.552 3.522 ( 0.000 0.718 0.000) 0.718 3.522 ( 0.000 9.618 0.000) 9.618 3.563 ( 0.000 2.543 0.000) 2.543 3.572 ( 0.000 -0.810 0.000) 0.810 3.581 ( 0.000 7.030 0.000) 7.030 3.582 ( 0.000 0.738 0.000) 0.738 3.595 ( 0.000 5.008 0.000) 5.008 3.622 ( 0.000 1.665 0.000) 1.665 3.638 ( 0.000 -2.522 0.000) 2.522 3.703 ( 0.000 -1.973 0.000) 1.973 3.751 ( 0.000 3.827 0.000) 3.827 3.757 ( 0.000 0.688 0.000) 0.688 3.948 ( 0.000 -4.050 0.000) 4.050 3.989 ( 0.000 0.429 0.000) 0.429 4.044 ( 0.000 -2.913 0.000) 2.913 4.071 ( 0.000 -6.066 0.000) 6.066 4.121 ( 0.000 -1.369 0.000) 1.369 4.133 ( 0.000 -4.659 0.000) 4.659 4.152 ( 0.000 2.729 0.000) 2.729 4.244 ( 0.000 0.036 0.000) 0.036 4.369 ( 0.000 -6.747 0.000) 6.747 4.381 ( 0.000 -8.019 0.000) 8.019 4.409 ( 0.000 -7.328 0.000) 7.328 4.537 ( 0.000 -8.195 0.000) 8.195 4.637 ( 0.000 -2.650 0.000) 2.650 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 3.366 13.334 0.000) 13.752 0.841 ( 3.381 16.438 0.000) 16.782 0.979 ( -0.157 6.497 0.000) 6.499 1.045 ( -1.803 9.621 0.000) 9.788 1.056 ( -7.939 2.876 0.000) 8.443 1.096 ( 0.464 5.468 0.000) 5.488 1.115 ( -1.162 6.588 0.000) 6.690 1.209 ( 0.722 4.709 0.000) 4.764 1.239 ( 0.417 5.662 0.000) 5.677 1.255 ( -0.050 3.689 0.000) 3.690 1.284 ( -1.014 7.556 0.000) 7.624 1.338 ( -0.019 1.939 0.000) 1.939 1.401 ( 5.564 16.204 0.000) 17.133 1.411 ( 2.159 0.826 0.000) 2.312 1.467 ( 1.033 4.738 0.000) 4.850 1.492 ( 0.917 4.956 0.000) 5.040 1.525 ( 3.283 0.750 0.000) 3.367 1.548 ( -0.544 6.270 0.000) 6.294 1.667 ( -2.921 -2.173 0.000) 3.641 1.699 ( -2.559 1.132 0.000) 2.798 1.810 ( -1.755 5.996 0.000) 6.247 1.847 ( -2.451 3.984 0.000) 4.678 1.905 ( -5.055 -0.740 0.000) 5.109 1.912 ( -2.778 1.095 0.000) 2.986 2.002 ( 2.522 9.809 0.000) 10.128 2.033 ( 0.797 1.025 0.000) 1.298 2.098 ( 1.841 2.695 0.000) 3.264 2.191 ( -0.213 8.667 0.000) 8.669 2.242 ( -0.577 8.249 0.000) 8.269 2.291 ( -3.036 6.312 0.000) 7.005 2.300 ( -2.502 2.295 0.000) 3.396 2.381 ( -1.060 3.977 0.000) 4.116 2.393 ( 1.329 -5.958 0.000) 6.105 2.446 ( 3.573 -1.986 0.000) 4.088 2.454 ( 0.958 -6.465 0.000) 6.536 2.547 ( 2.944 7.616 0.000) 8.165 2.582 ( 1.172 0.102 0.000) 1.176 2.604 ( -4.381 5.503 0.000) 7.034 2.609 ( 2.563 -2.802 0.000) 3.798 2.664 ( 0.283 1.334 0.000) 1.363 2.709 ( -0.516 -0.396 0.000) 0.650 2.727 ( -4.134 -1.224 0.000) 4.311 2.749 ( -0.198 -3.307 0.000) 3.313 2.793 ( -0.987 -5.196 0.000) 5.288 2.967 ( 1.867 1.564 0.000) 2.435 3.044 ( 3.026 3.522 0.000) 4.644 3.082 ( 0.566 2.669 0.000) 2.728 3.087 ( -0.438 1.691 0.000) 1.747 3.103 ( -0.472 4.323 0.000) 4.348 3.154 ( 0.813 0.486 0.000) 0.947 3.162 ( 0.677 2.531 0.000) 2.620 3.165 ( -1.303 2.333 0.000) 2.673 3.226 ( 1.243 3.471 0.000) 3.687 3.291 ( -1.098 0.393 0.000) 1.166 3.337 ( 1.128 0.346 0.000) 1.180 3.366 ( -0.174 1.138 0.000) 1.151 3.370 ( 4.560 0.979 0.000) 4.664 3.422 ( 0.509 2.851 0.000) 2.896 3.447 ( 0.092 2.903 0.000) 2.905 3.495 ( -2.479 1.769 0.000) 3.045 3.528 ( 0.042 6.773 0.000) 6.773 3.548 ( -1.226 4.352 0.000) 4.521 3.573 ( 0.837 -1.163 0.000) 1.433 3.594 ( 1.702 3.778 0.000) 4.144 3.604 ( 2.624 2.012 0.000) 3.307 3.621 ( 0.765 3.103 0.000) 3.196 3.645 ( 1.747 -0.417 0.000) 1.796 3.665 ( 2.518 0.940 0.000) 2.688 3.685 ( -1.462 1.305 0.000) 1.959 3.740 ( -1.130 3.100 0.000) 3.300 3.787 ( 3.303 -2.038 0.000) 3.881 3.927 ( -3.946 -0.651 0.000) 3.999 3.982 ( 2.396 -0.868 0.000) 2.548 4.003 ( -4.069 0.323 0.000) 4.082 4.029 ( -5.234 1.080 0.000) 5.344 4.112 ( -2.271 -4.208 0.000) 4.782 4.121 ( 3.529 -5.842 0.000) 6.825 4.232 ( -1.537 -0.618 0.000) 1.656 4.235 ( 4.649 0.428 0.000) 4.668 4.331 ( -2.767 -7.034 0.000) 7.558 4.383 ( 0.535 -8.046 0.000) 8.064 4.425 ( 0.806 -7.766 0.000) 7.807 4.531 ( -0.440 -7.872 0.000) 7.885 4.591 ( -4.133 -2.249 0.000) 4.705 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -6.316 8.145 0.000) 10.307 0.869 ( 6.316 8.145 0.000) 10.307 0.939 ( -2.418 11.349 0.000) 11.604 0.939 ( 2.418 11.349 0.000) 11.604 1.051 ( -2.592 7.770 0.000) 8.191 1.051 ( 2.592 7.770 0.000) 8.191 1.169 ( -3.751 7.056 0.000) 7.991 1.169 ( 3.751 7.056 0.000) 7.991 1.264 ( -0.413 4.064 0.000) 4.085 1.264 ( 0.413 4.064 0.000) 4.085 1.292 ( -3.084 2.914 0.000) 4.243 1.292 ( 3.084 2.914 0.000) 4.243 1.468 ( -0.380 5.980 0.000) 5.992 1.468 ( 0.380 5.980 0.000) 5.992 1.487 ( -2.281 1.814 0.000) 2.915 1.487 ( 2.281 1.814 0.000) 2.915 1.551 ( -0.415 6.127 0.000) 6.141 1.551 ( 0.415 6.127 0.000) 6.141 1.649 ( -1.366 -3.836 0.000) 4.072 1.649 ( 1.366 -3.836 0.000) 4.072 1.807 ( -1.733 8.780 0.000) 8.950 1.807 ( 1.733 8.780 0.000) 8.950 1.858 ( -0.723 1.247 0.000) 1.442 1.858 ( 0.723 1.247 0.000) 1.442 2.039 ( -0.924 6.382 0.000) 6.448 2.039 ( 0.924 6.382 0.000) 6.448 2.138 ( -3.486 6.175 0.000) 7.091 2.138 ( 3.486 6.175 0.000) 7.091 2.244 ( -1.002 10.178 0.000) 10.228 2.244 ( 1.002 10.178 0.000) 10.228 2.337 ( -3.433 0.771 0.000) 3.519 2.337 ( 3.433 0.771 0.000) 3.519 2.437 ( -2.627 -6.319 0.000) 6.843 2.437 ( 2.627 -6.319 0.000) 6.843 2.518 ( -3.981 0.368 0.000) 3.998 2.518 ( 3.981 0.368 0.000) 3.998 2.584 ( -1.230 6.685 0.000) 6.798 2.584 ( 1.230 6.685 0.000) 6.798 2.652 ( -2.851 0.684 0.000) 2.931 2.652 ( 2.851 0.684 0.000) 2.931 2.701 ( -0.912 -2.985 0.000) 3.121 2.701 ( 0.912 -2.985 0.000) 3.121 2.761 ( -1.581 -5.363 0.000) 5.591 2.761 ( 1.581 -5.363 0.000) 5.591 3.025 ( -3.471 1.288 0.000) 3.702 3.025 ( 3.471 1.288 0.000) 3.702 3.094 ( -0.270 3.872 0.000) 3.882 3.094 ( 0.270 3.872 0.000) 3.882 3.125 ( -3.095 2.465 0.000) 3.957 3.125 ( 3.095 2.465 0.000) 3.957 3.159 ( -0.152 3.049 0.000) 3.052 3.159 ( 0.152 3.049 0.000) 3.052 3.253 ( -1.845 0.396 0.000) 1.887 3.253 ( 1.845 0.396 0.000) 1.887 3.369 ( -0.273 0.746 0.000) 0.795 3.369 ( 0.273 0.746 0.000) 0.795 3.431 ( -2.320 1.844 0.000) 2.964 3.431 ( 2.320 1.844 0.000) 2.964 3.451 ( -1.954 2.090 0.000) 2.861 3.451 ( 1.954 2.090 0.000) 2.861 3.529 ( -0.603 4.527 0.000) 4.567 3.529 ( 0.603 4.527 0.000) 4.567 3.607 ( -1.976 -0.254 0.000) 1.992 3.607 ( 1.976 -0.254 0.000) 1.992 3.634 ( -1.792 5.271 0.000) 5.567 3.634 ( 1.792 5.271 0.000) 5.567 3.657 ( -0.677 0.275 0.000) 0.731 3.657 ( 0.677 0.275 0.000) 0.731 3.716 ( -1.673 0.533 0.000) 1.756 3.716 ( 1.673 0.533 0.000) 1.756 3.863 ( -3.709 -4.421 0.000) 5.771 3.863 ( 3.709 -4.421 0.000) 5.771 3.945 ( -0.394 7.487 0.000) 7.497 3.945 ( 0.394 7.487 0.000) 7.497 4.054 ( -3.714 -3.007 0.000) 4.779 4.054 ( 3.714 -3.007 0.000) 4.779 4.184 ( -3.319 -3.804 0.000) 5.049 4.184 ( 3.319 -3.804 0.000) 5.049 4.293 ( -1.745 -4.083 0.000) 4.440 4.293 ( 1.745 -4.083 0.000) 4.440 4.413 ( -2.226 -6.883 0.000) 7.234 4.413 ( 2.226 -6.883 0.000) 7.234 4.532 ( -1.246 -5.409 0.000) 5.550 4.532 ( 1.246 -5.409 0.000) 5.550 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.026 ( 0.000 10.192 0.000) 10.192 1.104 ( 0.000 5.712 0.000) 5.712 1.144 ( 0.000 14.006 0.000) 14.006 1.155 ( 0.000 5.856 0.000) 5.856 1.175 ( 0.000 4.813 0.000) 4.813 1.189 ( 0.000 3.233 0.000) 3.233 1.279 ( 0.000 2.874 0.000) 2.874 1.322 ( 0.000 6.534 0.000) 6.534 1.326 ( 0.000 6.023 0.000) 6.023 1.375 ( 0.000 4.839 0.000) 4.839 1.382 ( 0.000 6.712 0.000) 6.712 1.450 ( 0.000 2.239 0.000) 2.239 1.511 ( 0.000 10.385 0.000) 10.385 1.531 ( 0.000 5.551 0.000) 5.551 1.539 ( 0.000 1.128 0.000) 1.128 1.572 ( 0.000 5.631 0.000) 5.631 1.614 ( 0.000 8.296 0.000) 8.296 1.681 ( 0.000 -2.387 0.000) 2.387 1.693 ( 0.000 -0.054 0.000) 0.054 1.744 ( 0.000 5.209 0.000) 5.209 1.869 ( 0.000 -0.618 0.000) 0.618 1.874 ( 0.000 -3.098 0.000) 3.098 1.906 ( 0.000 -1.042 0.000) 1.042 1.986 ( 0.000 -2.987 0.000) 2.987 2.005 ( 0.000 1.328 0.000) 1.328 2.107 ( 0.000 -2.497 0.000) 2.497 2.187 ( 0.000 3.157 0.000) 3.157 2.188 ( 0.000 -6.040 0.000) 6.040 2.244 ( 0.000 -0.779 0.000) 0.779 2.286 ( 0.000 -5.044 0.000) 5.044 2.299 ( 0.000 2.933 0.000) 2.933 2.392 ( 0.000 -0.922 0.000) 0.922 2.451 ( 0.000 6.463 0.000) 6.463 2.466 ( 0.000 4.292 0.000) 4.292 2.501 ( 0.000 5.428 0.000) 5.428 2.528 ( 0.000 0.630 0.000) 0.630 2.609 ( 0.000 3.970 0.000) 3.970 2.621 ( 0.000 0.350 0.000) 0.350 2.699 ( 0.000 -3.018 0.000) 3.018 2.713 ( 0.000 0.416 0.000) 0.416 2.764 ( 0.000 0.013 0.000) 0.013 2.766 ( 0.000 5.330 0.000) 5.330 2.775 ( 0.000 7.413 0.000) 7.413 2.818 ( 0.000 2.055 0.000) 2.055 2.972 ( 0.000 -0.711 0.000) 0.711 3.060 ( 0.000 0.497 0.000) 0.497 3.062 ( 0.000 0.870 0.000) 0.870 3.120 ( 0.000 3.648 0.000) 3.648 3.122 ( 0.000 0.972 0.000) 0.972 3.176 ( 0.000 2.822 0.000) 2.822 3.214 ( 0.000 1.637 0.000) 1.637 3.250 ( 0.000 3.796 0.000) 3.796 3.274 ( 0.000 2.940 0.000) 2.940 3.308 ( 0.000 -1.015 0.000) 1.015 3.344 ( 0.000 1.863 0.000) 1.863 3.404 ( 0.000 1.597 0.000) 1.597 3.405 ( 0.000 1.520 0.000) 1.520 3.416 ( 0.000 0.167 0.000) 0.167 3.491 ( 0.000 0.188 0.000) 0.188 3.526 ( 0.000 -0.131 0.000) 0.131 3.534 ( 0.000 -0.817 0.000) 0.817 3.539 ( 0.000 -2.644 0.000) 2.644 3.573 ( 0.000 -4.290 0.000) 4.290 3.581 ( 0.000 -2.170 0.000) 2.170 3.591 ( 0.000 0.455 0.000) 0.455 3.622 ( 0.000 1.093 0.000) 1.093 3.651 ( 0.000 0.572 0.000) 0.572 3.661 ( 0.000 3.293 0.000) 3.293 3.729 ( 0.000 0.384 0.000) 0.384 3.823 ( 0.000 -0.405 0.000) 0.405 3.835 ( 0.000 4.932 0.000) 4.932 3.858 ( 0.000 -3.808 0.000) 3.808 3.936 ( 0.000 -0.524 0.000) 0.524 3.951 ( 0.000 -4.004 0.000) 4.004 3.972 ( 0.000 -3.900 0.000) 3.900 4.042 ( 0.000 -4.097 0.000) 4.097 4.162 ( 0.000 -0.681 0.000) 0.681 4.231 ( 0.000 -2.805 0.000) 2.805 4.247 ( 0.000 3.078 0.000) 3.078 4.248 ( 0.000 -8.012 0.000) 8.012 4.258 ( 0.000 -1.192 0.000) 1.192 4.304 ( 0.000 1.203 0.000) 1.203 4.387 ( 0.000 -5.482 0.000) 5.482 4.562 ( 0.000 -4.442 0.000) 4.442 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -0.459 10.359 0.000) 10.369 1.116 ( -5.324 5.093 0.000) 7.368 1.118 ( 1.354 6.589 0.000) 6.727 1.150 ( 0.367 10.865 0.000) 10.871 1.182 ( 2.706 4.117 0.000) 4.926 1.202 ( 1.844 4.456 0.000) 4.822 1.262 ( -0.329 7.098 0.000) 7.106 1.311 ( -1.259 6.527 0.000) 6.647 1.357 ( -3.094 5.115 0.000) 5.978 1.369 ( -1.479 1.716 0.000) 2.266 1.376 ( 2.814 7.212 0.000) 7.741 1.426 ( -0.035 1.894 0.000) 1.894 1.479 ( -2.433 9.163 0.000) 9.481 1.530 ( -0.888 1.426 0.000) 1.679 1.533 ( 0.888 4.477 0.000) 4.564 1.609 ( -4.501 1.427 0.000) 4.721 1.614 ( 3.030 4.030 0.000) 5.042 1.621 ( -1.307 4.430 0.000) 4.619 1.658 ( -3.105 2.110 0.000) 3.754 1.721 ( -2.410 0.813 0.000) 2.544 1.864 ( 0.611 -0.299 0.000) 0.680 1.889 ( 1.935 4.867 0.000) 5.238 1.922 ( 1.153 0.395 0.000) 1.219 1.960 ( -3.042 0.923 0.000) 3.179 2.070 ( 6.069 -3.122 0.000) 6.825 2.144 ( 0.692 -0.922 0.000) 1.153 2.179 ( -0.347 0.014 0.000) 0.347 2.200 ( 3.154 -5.889 0.000) 6.681 2.281 ( 2.953 2.033 0.000) 3.586 2.323 ( 1.853 -0.171 0.000) 1.861 2.337 ( 4.532 -8.071 0.000) 9.256 2.402 ( -5.429 5.813 0.000) 7.954 2.418 ( 1.159 2.320 0.000) 2.594 2.445 ( 0.432 8.099 0.000) 8.110 2.486 ( -1.831 3.460 0.000) 3.915 2.528 ( 1.503 -0.136 0.000) 1.509 2.641 ( -1.779 1.237 0.000) 2.167 2.645 ( 2.809 2.698 0.000) 3.895 2.665 ( -2.620 -3.910 0.000) 4.706 2.710 ( -3.089 4.672 0.000) 5.601 2.714 ( 0.239 0.872 0.000) 0.905 2.721 ( -3.237 4.900 0.000) 5.873 2.781 ( 0.888 5.763 0.000) 5.831 2.805 ( -1.277 4.588 0.000) 4.762 2.977 ( 1.180 -0.281 0.000) 1.213 3.077 ( -1.809 -0.173 0.000) 1.818 3.102 ( 2.496 2.302 0.000) 3.395 3.129 ( 3.304 -0.254 0.000) 3.314 3.133 ( 1.058 -0.518 0.000) 1.178 3.173 ( -2.747 1.642 0.000) 3.200 3.208 ( 2.041 3.173 0.000) 3.772 3.232 ( -1.021 3.309 0.000) 3.463 3.296 ( 0.010 3.074 0.000) 3.074 3.305 ( -0.709 0.973 0.000) 1.204 3.316 ( -1.514 -2.334 0.000) 2.782 3.389 ( -0.721 1.133 0.000) 1.343 3.405 ( 3.159 2.476 0.000) 4.014 3.453 ( 1.047 0.261 0.000) 1.079 3.482 ( -1.304 0.126 0.000) 1.310 3.512 ( -1.204 -0.476 0.000) 1.294 3.519 ( -0.767 -2.144 0.000) 2.277 3.538 ( -0.567 -2.145 0.000) 2.218 3.573 ( -0.066 0.265 0.000) 0.273 3.594 ( 0.835 -1.953 0.000) 2.125 3.595 ( 0.962 -2.046 0.000) 2.261 3.612 ( -0.046 0.582 0.000) 0.583 3.696 ( 3.264 -0.544 0.000) 3.309 3.698 ( 3.010 3.014 0.000) 4.259 3.727 ( 0.198 0.401 0.000) 0.447 3.791 ( -2.411 -0.399 0.000) 2.444 3.813 ( -1.786 3.051 0.000) 3.535 3.845 ( -2.216 -3.689 0.000) 4.303 3.945 ( 1.664 -2.131 0.000) 2.704 4.003 ( 2.104 -1.448 0.000) 2.554 4.006 ( 4.481 -2.716 0.000) 5.240 4.028 ( -0.812 -3.266 0.000) 3.365 4.127 ( -2.827 2.013 0.000) 3.471 4.187 ( -4.003 -3.445 0.000) 5.281 4.254 ( -0.162 -1.675 0.000) 1.683 4.257 ( 0.394 -7.296 0.000) 7.306 4.268 ( 0.928 -1.196 0.000) 1.514 4.285 ( -1.549 1.269 0.000) 2.003 4.404 ( 2.219 -3.377 0.000) 4.040 4.535 ( -2.844 -3.355 0.000) 4.398 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -2.766 8.054 0.000) 8.516 1.034 ( 2.766 8.054 0.000) 8.516 1.146 ( -1.252 8.016 0.000) 8.113 1.146 ( 1.252 8.016 0.000) 8.113 1.224 ( -0.532 6.500 0.000) 6.522 1.224 ( 0.532 6.500 0.000) 6.522 1.285 ( -3.389 4.122 0.000) 5.336 1.285 ( 3.389 4.122 0.000) 5.336 1.312 ( -2.350 2.444 0.000) 3.390 1.312 ( 2.350 2.444 0.000) 3.390 1.425 ( -3.163 9.215 0.000) 9.743 1.425 ( 3.163 9.215 0.000) 9.743 1.496 ( -5.490 -0.100 0.000) 5.491 1.496 ( 5.490 -0.100 0.000) 5.491 1.537 ( -0.705 2.739 0.000) 2.828 1.537 ( 0.705 2.739 0.000) 2.828 1.618 ( -0.281 4.551 0.000) 4.560 1.618 ( 0.281 4.551 0.000) 4.560 1.671 ( -2.802 1.753 0.000) 3.305 1.671 ( 2.802 1.753 0.000) 3.305 1.900 ( -2.873 1.410 0.000) 3.200 1.900 ( 2.873 1.410 0.000) 3.200 1.926 ( -1.040 4.580 0.000) 4.696 1.926 ( 1.040 4.580 0.000) 4.696 2.137 ( -0.569 -1.905 0.000) 1.988 2.137 ( 0.569 -1.905 0.000) 1.988 2.218 ( -4.100 -5.091 0.000) 6.537 2.218 ( 4.100 -5.091 0.000) 6.537 2.333 ( -0.982 4.243 0.000) 4.355 2.333 ( 0.982 4.243 0.000) 4.355 2.355 ( -1.724 -1.782 0.000) 2.479 2.355 ( 1.724 -1.782 0.000) 2.479 2.432 ( -3.414 2.162 0.000) 4.041 2.432 ( 3.414 2.162 0.000) 4.041 2.536 ( -6.834 8.201 0.000) 10.675 2.536 ( 6.834 8.201 0.000) 10.675 2.587 ( -4.398 -3.934 0.000) 5.901 2.587 ( 4.398 -3.934 0.000) 5.901 2.680 ( -1.152 2.861 0.000) 3.084 2.680 ( 1.152 2.861 0.000) 3.084 2.719 ( -0.389 1.692 0.000) 1.736 2.719 ( 0.389 1.692 0.000) 1.736 2.789 ( -0.391 6.701 0.000) 6.712 2.789 ( 0.391 6.701 0.000) 6.712 3.022 ( -3.220 -0.811 0.000) 3.321 3.022 ( 3.220 -0.811 0.000) 3.321 3.145 ( -1.017 1.374 0.000) 1.710 3.145 ( 1.017 1.374 0.000) 1.710 3.146 ( -0.149 -0.684 0.000) 0.700 3.146 ( 0.149 -0.684 0.000) 0.700 3.223 ( -0.323 2.865 0.000) 2.883 3.223 ( 0.323 2.865 0.000) 2.883 3.275 ( -0.882 1.977 0.000) 2.165 3.275 ( 0.882 1.977 0.000) 2.165 3.370 ( -2.705 -0.538 0.000) 2.758 3.370 ( 2.705 -0.538 0.000) 2.758 3.452 ( -1.264 0.626 0.000) 1.411 3.452 ( 1.264 0.626 0.000) 1.411 3.479 ( -2.472 -0.117 0.000) 2.475 3.479 ( 2.472 -0.117 0.000) 2.475 3.521 ( -0.886 -2.525 0.000) 2.676 3.521 ( 0.886 -2.525 0.000) 2.676 3.587 ( -1.355 0.548 0.000) 1.462 3.587 ( 1.355 0.548 0.000) 1.462 3.611 ( -0.420 -1.998 0.000) 2.042 3.611 ( 0.420 -1.998 0.000) 2.042 3.735 ( -0.709 1.406 0.000) 1.575 3.735 ( 0.709 1.406 0.000) 1.575 3.753 ( -0.989 0.077 0.000) 0.992 3.753 ( 0.989 0.077 0.000) 0.992 3.797 ( -1.599 -0.916 0.000) 1.842 3.797 ( 1.599 -0.916 0.000) 1.842 3.982 ( -2.192 -3.706 0.000) 4.306 3.982 ( 2.192 -3.706 0.000) 4.306 4.067 ( -2.349 1.539 0.000) 2.808 4.067 ( 2.349 1.539 0.000) 2.808 4.102 ( -4.363 -1.519 0.000) 4.620 4.102 ( 4.363 -1.519 0.000) 4.620 4.257 ( -0.486 -1.557 0.000) 1.631 4.257 ( 0.486 -1.557 0.000) 1.631 4.270 ( -0.216 -4.833 0.000) 4.838 4.270 ( 0.216 -4.833 0.000) 4.838 4.467 ( -4.131 -1.845 0.000) 4.524 4.467 ( 4.131 -1.845 0.000) 4.524 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.152 ( 0.000 4.589 0.000) 4.589 1.228 ( 0.000 6.496 0.000) 6.496 1.255 ( 0.000 3.404 0.000) 3.404 1.261 ( 0.000 3.362 0.000) 3.362 1.330 ( 0.000 7.609 0.000) 7.609 1.345 ( 0.000 2.939 0.000) 2.939 1.361 ( 0.000 7.080 0.000) 7.080 1.430 ( 0.000 5.263 0.000) 5.263 1.465 ( 0.000 3.289 0.000) 3.289 1.468 ( 0.000 5.665 0.000) 5.665 1.486 ( 0.000 1.548 0.000) 1.548 1.520 ( 0.000 3.548 0.000) 3.548 1.539 ( 0.000 0.503 0.000) 0.503 1.621 ( 0.000 2.075 0.000) 2.075 1.678 ( 0.000 4.705 0.000) 4.705 1.683 ( 0.000 -5.035 0.000) 5.035 1.692 ( 0.000 10.751 0.000) 10.751 1.728 ( 0.000 3.523 0.000) 3.523 1.739 ( 0.000 -2.096 0.000) 2.096 1.751 ( 0.000 -1.613 0.000) 1.613 1.796 ( 0.000 2.742 0.000) 2.742 1.879 ( 0.000 -1.282 0.000) 1.282 1.906 ( 0.000 5.182 0.000) 5.182 1.928 ( 0.000 2.089 0.000) 2.089 2.041 ( 0.000 2.198 0.000) 2.198 2.042 ( 0.000 -0.637 0.000) 0.637 2.049 ( 0.000 -6.099 0.000) 6.099 2.055 ( 0.000 -7.792 0.000) 7.792 2.218 ( 0.000 -6.369 0.000) 6.369 2.236 ( 0.000 0.371 0.000) 0.371 2.296 ( 0.000 -4.418 0.000) 4.418 2.410 ( 0.000 4.122 0.000) 4.122 2.449 ( 0.000 -9.078 0.000) 9.078 2.502 ( 0.000 -1.810 0.000) 1.810 2.562 ( 0.000 -3.264 0.000) 3.264 2.568 ( 0.000 -3.960 0.000) 3.960 2.596 ( 0.000 4.648 0.000) 4.648 2.640 ( 0.000 -5.845 0.000) 5.845 2.645 ( 0.000 -9.948 0.000) 9.948 2.708 ( 0.000 3.310 0.000) 3.310 2.769 ( 0.000 4.701 0.000) 4.701 2.886 ( 0.000 7.418 0.000) 7.418 2.915 ( 0.000 11.036 0.000) 11.036 2.944 ( 0.000 6.893 0.000) 6.893 2.970 ( 0.000 2.147 0.000) 2.147 3.045 ( 0.000 -1.154 0.000) 1.154 3.134 ( 0.000 4.906 0.000) 4.906 3.183 ( 0.000 3.452 0.000) 3.452 3.201 ( 0.000 -0.699 0.000) 0.699 3.241 ( 0.000 -1.560 0.000) 1.560 3.247 ( 0.000 6.601 0.000) 6.601 3.281 ( 0.000 4.523 0.000) 4.523 3.323 ( 0.000 1.721 0.000) 1.721 3.329 ( 0.000 3.793 0.000) 3.793 3.356 ( 0.000 -0.435 0.000) 0.435 3.427 ( 0.000 0.811 0.000) 0.811 3.430 ( 0.000 0.552 0.000) 0.552 3.452 ( 0.000 2.899 0.000) 2.899 3.469 ( 0.000 0.129 0.000) 0.129 3.503 ( 0.000 -1.469 0.000) 1.469 3.521 ( 0.000 -1.278 0.000) 1.278 3.532 ( 0.000 0.610 0.000) 0.610 3.553 ( 0.000 1.826 0.000) 1.826 3.568 ( 0.000 0.167 0.000) 0.167 3.593 ( 0.000 -0.345 0.000) 0.345 3.649 ( 0.000 -0.757 0.000) 0.757 3.667 ( 0.000 1.159 0.000) 1.159 3.672 ( 0.000 -0.830 0.000) 0.830 3.679 ( 0.000 -2.388 0.000) 2.388 3.771 ( 0.000 -1.885 0.000) 1.885 3.789 ( 0.000 -3.773 0.000) 3.773 3.889 ( 0.000 -3.996 0.000) 3.996 3.891 ( 0.000 -2.361 0.000) 2.361 3.909 ( 0.000 2.114 0.000) 2.114 3.946 ( 0.000 -1.741 0.000) 1.741 3.954 ( 0.000 -4.703 0.000) 4.703 4.089 ( 0.000 -7.030 0.000) 7.030 4.090 ( 0.000 -2.596 0.000) 2.596 4.161 ( 0.000 -3.764 0.000) 3.764 4.216 ( 0.000 -4.235 0.000) 4.235 4.294 ( 0.000 1.830 0.000) 1.830 4.339 ( 0.000 1.333 0.000) 1.333 4.347 ( 0.000 -0.034 0.000) 0.034 4.466 ( 0.000 -4.506 0.000) 4.506 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 0.962 4.455 0.000) 4.558 1.216 ( -2.501 4.703 0.000) 5.327 1.240 ( 1.332 5.893 0.000) 6.042 1.268 ( 0.551 2.985 0.000) 3.035 1.309 ( -1.881 6.595 0.000) 6.858 1.331 ( -1.903 5.644 0.000) 5.956 1.362 ( -2.441 1.157 0.000) 2.701 1.418 ( 0.454 4.211 0.000) 4.236 1.423 ( -5.339 1.102 0.000) 5.452 1.434 ( 0.264 5.950 0.000) 5.955 1.485 ( 0.056 5.596 0.000) 5.596 1.550 ( 0.604 1.671 0.000) 1.777 1.556 ( 2.794 5.590 0.000) 6.249 1.562 ( -3.236 0.332 0.000) 3.253 1.646 ( -1.833 -0.492 0.000) 1.898 1.658 ( -0.921 5.487 0.000) 5.564 1.691 ( -1.141 7.145 0.000) 7.236 1.748 ( 1.248 5.433 0.000) 5.574 1.748 ( -1.750 6.116 0.000) 6.361 1.778 ( 0.446 3.851 0.000) 3.877 1.849 ( 5.710 -7.462 0.000) 9.396 1.850 ( -0.119 -1.590 0.000) 1.595 1.941 ( 1.113 -1.808 0.000) 2.123 1.961 ( 4.816 4.675 0.000) 6.712 2.035 ( 0.994 1.133 0.000) 1.507 2.037 ( -0.757 -6.547 0.000) 6.591 2.112 ( 2.135 -2.570 0.000) 3.341 2.114 ( 3.992 -0.483 0.000) 4.021 2.182 ( -0.950 -4.193 0.000) 4.299 2.247 ( 1.215 -5.645 0.000) 5.774 2.257 ( -3.547 -6.857 0.000) 7.720 2.372 ( -6.009 -9.110 0.000) 10.913 2.477 ( 5.374 3.617 0.000) 6.478 2.495 ( 0.202 -0.643 0.000) 0.674 2.582 ( -1.767 3.668 0.000) 4.072 2.590 ( -0.438 -2.869 0.000) 2.902 2.598 ( 2.910 -1.902 0.000) 3.477 2.635 ( 2.532 -4.384 0.000) 5.063 2.661 ( -1.412 1.708 0.000) 2.216 2.697 ( 1.338 -5.143 0.000) 5.314 2.824 ( 3.240 4.733 0.000) 5.736 2.863 ( -2.122 3.814 0.000) 4.365 2.891 ( -1.466 8.119 0.000) 8.250 2.934 ( -0.720 10.053 0.000) 10.078 3.000 ( 2.274 4.485 0.000) 5.029 3.057 ( 0.523 -1.574 0.000) 1.659 3.116 ( -1.918 1.816 0.000) 2.642 3.149 ( -3.899 -0.225 0.000) 3.905 3.177 ( -0.247 1.018 0.000) 1.047 3.210 ( -1.692 5.345 0.000) 5.606 3.249 ( 0.397 -0.135 0.000) 0.419 3.307 ( 1.893 4.099 0.000) 4.515 3.307 ( -1.487 4.453 0.000) 4.695 3.341 ( -0.893 2.034 0.000) 2.221 3.351 ( 0.724 2.171 0.000) 2.288 3.410 ( -1.710 1.038 0.000) 2.000 3.434 ( 1.019 -0.816 0.000) 1.306 3.458 ( -1.014 -0.566 0.000) 1.161 3.466 ( 1.246 2.262 0.000) 2.583 3.489 ( -0.950 -1.051 0.000) 1.417 3.511 ( -1.280 1.147 0.000) 1.719 3.530 ( -0.018 -0.666 0.000) 0.667 3.575 ( 0.624 -0.301 0.000) 0.692 3.576 ( 1.064 0.443 0.000) 1.152 3.589 ( 0.225 0.052 0.000) 0.231 3.632 ( -1.048 0.424 0.000) 1.131 3.673 ( 0.476 -2.809 0.000) 2.849 3.702 ( 1.958 -0.034 0.000) 1.958 3.707 ( 2.906 -0.713 0.000) 2.992 3.747 ( -2.092 -2.055 0.000) 2.933 3.783 ( -0.940 -3.283 0.000) 3.414 3.828 ( -2.877 -1.643 0.000) 3.313 3.895 ( 0.583 -2.435 0.000) 2.504 3.937 ( -1.478 -4.243 0.000) 4.493 3.978 ( 2.691 -2.987 0.000) 4.020 3.992 ( 4.602 -1.066 0.000) 4.724 4.083 ( -0.332 -6.222 0.000) 6.231 4.091 ( 0.239 -1.799 0.000) 1.815 4.146 ( -1.393 -3.225 0.000) 3.513 4.193 ( -2.454 -3.966 0.000) 4.664 4.291 ( 0.033 2.037 0.000) 2.037 4.325 ( -1.278 1.631 0.000) 2.072 4.376 ( 2.564 -0.865 0.000) 2.706 4.457 ( -1.028 -3.865 0.000) 3.999 ======================= Grid point 22 (15/36) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -1.281 5.497 0.000) 5.644 1.183 ( 1.281 5.497 0.000) 5.644 1.271 ( -1.122 3.946 0.000) 4.103 1.271 ( 1.122 3.946 0.000) 4.103 1.294 ( -1.496 3.025 0.000) 3.375 1.294 ( 1.496 3.025 0.000) 3.375 1.337 ( -2.631 2.928 0.000) 3.936 1.337 ( 2.631 2.928 0.000) 3.936 1.444 ( -0.055 7.275 0.000) 7.276 1.444 ( 0.055 7.275 0.000) 7.276 1.494 ( -2.286 1.414 0.000) 2.688 1.494 ( 2.286 1.414 0.000) 2.688 1.588 ( -0.710 2.479 0.000) 2.578 1.588 ( 0.710 2.479 0.000) 2.578 1.632 ( -0.966 5.015 0.000) 5.107 1.632 ( 0.966 5.015 0.000) 5.107 1.698 ( -2.682 5.698 0.000) 6.297 1.698 ( 2.682 5.698 0.000) 6.297 1.770 ( -1.144 6.836 0.000) 6.931 1.770 ( 1.144 6.836 0.000) 6.931 1.884 ( -2.057 -3.553 0.000) 4.106 1.884 ( 2.057 -3.553 0.000) 4.106 1.987 ( -3.419 -3.889 0.000) 5.179 1.987 ( 3.419 -3.889 0.000) 5.179 2.049 ( -2.276 1.568 0.000) 2.764 2.049 ( 2.276 1.568 0.000) 2.764 2.121 ( -2.465 -1.976 0.000) 3.159 2.121 ( 2.465 -1.976 0.000) 3.159 2.206 ( -1.636 -7.332 0.000) 7.512 2.206 ( 1.636 -7.332 0.000) 7.512 2.289 ( -3.102 -8.144 0.000) 8.715 2.289 ( 3.102 -8.144 0.000) 8.715 2.509 ( -1.639 1.840 0.000) 2.464 2.509 ( 1.639 1.840 0.000) 2.464 2.580 ( -1.291 1.758 0.000) 2.182 2.580 ( 1.291 1.758 0.000) 2.182 2.640 ( -2.140 -0.723 0.000) 2.259 2.640 ( 2.140 -0.723 0.000) 2.259 2.686 ( -2.031 -1.987 0.000) 2.842 2.686 ( 2.031 -1.987 0.000) 2.842 2.842 ( -0.333 0.030 0.000) 0.334 2.842 ( 0.333 0.030 0.000) 0.334 2.905 ( -2.382 13.015 0.000) 13.231 2.905 ( 2.382 13.015 0.000) 13.231 3.043 ( -2.239 2.330 0.000) 3.231 3.043 ( 2.239 2.330 0.000) 3.231 3.096 ( -1.208 -1.901 0.000) 2.253 3.096 ( 1.208 -1.901 0.000) 2.253 3.188 ( -1.217 0.888 0.000) 1.507 3.188 ( 1.217 0.888 0.000) 1.507 3.271 ( -2.089 3.702 0.000) 4.250 3.271 ( 2.089 3.702 0.000) 4.250 3.341 ( -1.060 3.701 0.000) 3.850 3.341 ( 1.060 3.701 0.000) 3.850 3.362 ( -3.426 0.694 0.000) 3.496 3.362 ( 3.426 0.694 0.000) 3.496 3.450 ( -0.351 -0.168 0.000) 0.389 3.450 ( 0.351 -0.168 0.000) 0.389 3.478 ( -0.126 0.416 0.000) 0.434 3.478 ( 0.126 0.416 0.000) 0.434 3.512 ( -1.593 0.219 0.000) 1.608 3.512 ( 1.593 0.219 0.000) 1.608 3.581 ( -0.006 -0.693 0.000) 0.693 3.581 ( 0.006 -0.693 0.000) 0.693 3.610 ( -1.357 0.486 0.000) 1.441 3.610 ( 1.357 0.486 0.000) 1.441 3.700 ( -2.308 -2.563 0.000) 3.449 3.700 ( 2.308 -2.563 0.000) 3.449 3.738 ( -1.315 -0.687 0.000) 1.483 3.738 ( 1.315 -0.687 0.000) 1.483 3.781 ( -2.096 -1.900 0.000) 2.829 3.781 ( 2.096 -1.900 0.000) 2.829 3.911 ( -1.177 -3.417 0.000) 3.614 3.911 ( 1.177 -3.417 0.000) 3.614 4.022 ( -1.504 -4.437 0.000) 4.685 4.022 ( 1.504 -4.437 0.000) 4.685 4.097 ( -0.345 -0.531 0.000) 0.633 4.097 ( 0.345 -0.531 0.000) 0.633 4.138 ( -2.183 -4.247 0.000) 4.775 4.138 ( 2.183 -4.247 0.000) 4.775 4.301 ( -1.072 2.015 0.000) 2.283 4.301 ( 1.072 2.015 0.000) 2.283 4.425 ( -2.438 -2.391 0.000) 3.415 4.425 ( 2.438 -2.391 0.000) 3.415 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 1.264 ( 0.000 6.385 0.000) 6.385 1.325 ( 0.000 3.076 0.000) 3.076 1.327 ( 0.000 3.571 0.000) 3.571 1.357 ( 0.000 3.046 0.000) 3.046 1.370 ( 0.000 -0.704 0.000) 0.704 1.409 ( 0.000 -2.984 0.000) 2.984 1.414 ( 0.000 2.296 0.000) 2.296 1.436 ( 0.000 -2.908 0.000) 2.908 1.508 ( 0.000 1.130 0.000) 1.130 1.509 ( 0.000 1.117 0.000) 1.117 1.545 ( 0.000 -2.584 0.000) 2.584 1.549 ( 0.000 2.064 0.000) 2.064 1.587 ( 0.000 -0.373 0.000) 0.373 1.622 ( 0.000 -4.330 0.000) 4.330 1.637 ( 0.000 6.330 0.000) 6.330 1.688 ( 0.000 3.501 0.000) 3.501 1.694 ( 0.000 -0.851 0.000) 0.851 1.732 ( 0.000 -1.447 0.000) 1.447 1.774 ( 0.000 -2.603 0.000) 2.603 1.829 ( 0.000 5.411 0.000) 5.411 1.874 ( 0.000 1.977 0.000) 1.977 1.898 ( 0.000 -8.226 0.000) 8.226 1.959 ( 0.000 11.117 0.000) 11.117 1.993 ( 0.000 2.109 0.000) 2.109 2.060 ( 0.000 7.571 0.000) 7.571 2.062 ( 0.000 1.052 0.000) 1.052 2.076 ( 0.000 6.381 0.000) 6.381 2.116 ( 0.000 4.052 0.000) 4.052 2.171 ( 0.000 -5.714 0.000) 5.714 2.204 ( 0.000 4.258 0.000) 4.258 2.224 ( 0.000 -11.470 0.000) 11.470 2.259 ( 0.000 0.215 0.000) 0.215 2.387 ( 0.000 -6.627 0.000) 6.627 2.410 ( 0.000 -1.044 0.000) 1.044 2.420 ( 0.000 -9.252 0.000) 9.252 2.462 ( 0.000 -5.103 0.000) 5.103 2.495 ( 0.000 -2.314 0.000) 2.314 2.521 ( 0.000 -4.226 0.000) 4.226 2.625 ( 0.000 -1.451 0.000) 1.451 2.648 ( 0.000 -4.465 0.000) 4.465 2.939 ( 0.000 9.246 0.000) 9.246 3.024 ( 0.000 1.021 0.000) 1.021 3.025 ( 0.000 1.024 0.000) 1.024 3.057 ( 0.000 5.852 0.000) 5.852 3.083 ( 0.000 -4.429 0.000) 4.429 3.095 ( 0.000 9.424 0.000) 9.424 3.153 ( 0.000 -2.770 0.000) 2.770 3.178 ( 0.000 6.845 0.000) 6.845 3.295 ( 0.000 6.264 0.000) 6.264 3.296 ( 0.000 1.651 0.000) 1.651 3.328 ( 0.000 1.353 0.000) 1.353 3.336 ( 0.000 -1.123 0.000) 1.123 3.348 ( 0.000 0.253 0.000) 0.253 3.374 ( 0.000 0.854 0.000) 0.854 3.404 ( 0.000 2.207 0.000) 2.207 3.421 ( 0.000 -0.998 0.000) 0.998 3.462 ( 0.000 1.814 0.000) 1.814 3.467 ( 0.000 -1.473 0.000) 1.473 3.473 ( 0.000 -0.915 0.000) 0.915 3.482 ( 0.000 -0.819 0.000) 0.819 3.503 ( 0.000 2.867 0.000) 2.867 3.563 ( 0.000 1.616 0.000) 1.616 3.563 ( 0.000 -0.620 0.000) 0.620 3.576 ( 0.000 -3.082 0.000) 3.082 3.579 ( 0.000 0.231 0.000) 0.231 3.593 ( 0.000 1.819 0.000) 1.819 3.600 ( 0.000 -4.438 0.000) 4.438 3.686 ( 0.000 -5.407 0.000) 5.407 3.705 ( 0.000 4.537 0.000) 4.537 3.762 ( 0.000 5.354 0.000) 5.354 3.777 ( 0.000 2.121 0.000) 2.121 3.835 ( 0.000 -0.722 0.000) 0.722 3.837 ( 0.000 -2.932 0.000) 2.932 3.841 ( 0.000 -6.960 0.000) 6.960 3.858 ( 0.000 -3.473 0.000) 3.473 3.889 ( 0.000 -5.415 0.000) 5.415 4.013 ( 0.000 1.365 0.000) 1.365 4.079 ( 0.000 -4.014 0.000) 4.014 4.089 ( 0.000 1.543 0.000) 1.543 4.137 ( 0.000 -3.105 0.000) 3.105 4.319 ( 0.000 0.860 0.000) 0.860 4.337 ( 0.000 -0.866 0.000) 0.866 4.359 ( 0.000 0.959 0.000) 0.959 4.392 ( 0.000 -2.462 0.000) 2.462 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -0.514 5.143 0.000) 5.168 1.287 ( -1.718 2.279 0.000) 2.854 1.316 ( -2.862 0.321 0.000) 2.880 1.335 ( -1.845 0.469 0.000) 1.904 1.372 ( 1.024 1.881 0.000) 2.142 1.402 ( -0.330 0.618 0.000) 0.701 1.404 ( -1.956 2.397 0.000) 3.094 1.420 ( -0.746 1.657 0.000) 1.817 1.502 ( 0.502 3.353 0.000) 3.390 1.536 ( -0.588 -0.677 0.000) 0.896 1.558 ( 2.451 -1.729 0.000) 2.999 1.569 ( 0.975 -1.518 0.000) 1.804 1.580 ( 0.287 4.507 0.000) 4.517 1.631 ( 2.655 -0.761 0.000) 2.762 1.637 ( -0.264 5.884 0.000) 5.890 1.705 ( 3.052 -1.429 0.000) 3.370 1.712 ( -1.393 0.406 0.000) 1.451 1.749 ( 2.158 -3.841 0.000) 4.406 1.801 ( 3.417 -0.459 0.000) 3.448 1.829 ( -1.404 2.929 0.000) 3.248 1.856 ( -2.575 2.408 0.000) 3.525 1.911 ( 1.041 -5.857 0.000) 5.949 1.928 ( -2.036 8.310 0.000) 8.556 1.940 ( -1.785 1.421 0.000) 2.282 2.021 ( -2.823 -4.965 0.000) 5.711 2.059 ( -2.043 2.853 0.000) 3.509 2.093 ( -2.158 2.206 0.000) 3.086 2.130 ( -3.566 -6.048 0.000) 7.021 2.154 ( 3.590 3.744 0.000) 5.188 2.203 ( 1.344 -1.642 0.000) 2.122 2.215 ( 1.082 4.911 0.000) 5.029 2.247 ( -0.909 2.238 0.000) 2.416 2.433 ( 3.446 -2.872 0.000) 4.486 2.467 ( 5.059 -1.738 0.000) 5.349 2.496 ( 5.665 -6.336 0.000) 8.499 2.505 ( 4.041 -4.786 0.000) 6.263 2.528 ( 3.180 -3.958 0.000) 5.077 2.549 ( 2.754 -5.481 0.000) 6.134 2.588 ( -3.517 -1.007 0.000) 3.658 2.633 ( -1.618 -4.498 0.000) 4.780 2.934 ( -1.227 7.239 0.000) 7.342 2.948 ( -4.384 3.450 0.000) 5.578 3.005 ( -2.464 -1.939 0.000) 3.135 3.054 ( -2.509 -2.026 0.000) 3.224 3.099 ( 2.547 4.400 0.000) 5.084 3.111 ( 0.487 6.027 0.000) 6.047 3.151 ( -1.055 5.991 0.000) 6.083 3.157 ( -0.140 -0.421 0.000) 0.444 3.237 ( -3.155 2.761 0.000) 4.193 3.278 ( -2.223 5.929 0.000) 6.332 3.332 ( 0.234 1.716 0.000) 1.732 3.337 ( -0.753 -4.375 0.000) 4.439 3.349 ( 0.856 1.210 0.000) 1.482 3.394 ( 1.554 1.526 0.000) 2.178 3.428 ( -0.237 2.730 0.000) 2.740 3.434 ( -0.450 4.048 0.000) 4.073 3.439 ( -1.252 1.035 0.000) 1.625 3.455 ( 1.654 -0.310 0.000) 1.683 3.471 ( 0.287 -1.694 0.000) 1.718 3.479 ( -0.627 0.590 0.000) 0.860 3.518 ( 0.709 0.243 0.000) 0.749 3.552 ( -1.176 2.369 0.000) 2.645 3.559 ( -0.329 -1.471 0.000) 1.507 3.576 ( -0.692 0.332 0.000) 0.768 3.580 ( 0.839 -3.756 0.000) 3.849 3.587 ( 0.077 -0.011 0.000) 0.078 3.600 ( 0.121 -3.621 0.000) 3.623 3.664 ( -2.012 -5.684 0.000) 6.029 3.738 ( 2.370 3.862 0.000) 4.532 3.755 ( -1.137 3.564 0.000) 3.740 3.770 ( -0.338 2.636 0.000) 2.658 3.802 ( -0.721 0.001 0.000) 0.721 3.834 ( -0.341 -3.645 0.000) 3.661 3.846 ( -1.350 -2.862 0.000) 3.164 3.868 ( 2.226 -6.216 0.000) 6.602 3.915 ( 0.676 -6.082 0.000) 6.119 4.036 ( 2.460 1.386 0.000) 2.823 4.084 ( 0.435 -2.830 0.000) 2.863 4.090 ( 0.074 1.011 0.000) 1.013 4.125 ( -1.338 -2.441 0.000) 2.784 4.323 ( 0.484 1.254 0.000) 1.345 4.350 ( 1.266 -1.425 0.000) 1.906 4.352 ( -0.728 1.270 0.000) 1.464 4.389 ( -0.390 -2.533 0.000) 2.562 ======================= Grid point 27 (18/36) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -1.126 2.665 0.000) 2.893 1.260 ( 1.126 2.665 0.000) 2.893 1.297 ( -1.359 -0.651 0.000) 1.507 1.297 ( 1.359 -0.651 0.000) 1.507 1.389 ( -0.118 4.083 0.000) 4.085 1.389 ( 0.118 4.083 0.000) 4.085 1.399 ( -0.917 2.511 0.000) 2.673 1.399 ( 0.917 2.511 0.000) 2.673 1.518 ( -1.171 1.711 0.000) 2.073 1.518 ( 1.171 1.711 0.000) 2.073 1.579 ( -0.033 -2.353 0.000) 2.353 1.579 ( 0.033 -2.353 0.000) 2.353 1.609 ( -2.260 6.596 0.000) 6.973 1.609 ( 2.260 6.596 0.000) 6.973 1.696 ( -2.177 1.038 0.000) 2.412 1.696 ( 2.177 1.038 0.000) 2.412 1.752 ( -3.319 0.249 0.000) 3.329 1.752 ( 3.319 0.249 0.000) 3.329 1.808 ( -3.916 -2.236 0.000) 4.509 1.808 ( 3.916 -2.236 0.000) 4.509 1.875 ( -3.956 -2.557 0.000) 4.710 1.875 ( 3.956 -2.557 0.000) 4.710 1.928 ( -0.826 1.182 0.000) 1.442 1.928 ( 0.826 1.182 0.000) 1.442 2.008 ( -2.475 -1.966 0.000) 3.161 2.008 ( 2.475 -1.966 0.000) 3.161 2.073 ( -0.919 -2.321 0.000) 2.496 2.073 ( 0.919 -2.321 0.000) 2.496 2.216 ( -2.350 4.056 0.000) 4.687 2.216 ( 2.350 4.056 0.000) 4.687 2.230 ( -0.466 2.278 0.000) 2.325 2.230 ( 0.466 2.278 0.000) 2.325 2.501 ( -3.706 0.200 0.000) 3.711 2.501 ( 3.706 0.200 0.000) 3.711 2.551 ( -0.706 -2.358 0.000) 2.461 2.551 ( 0.706 -2.358 0.000) 2.461 2.571 ( -1.258 -4.249 0.000) 4.432 2.571 ( 1.258 -4.249 0.000) 4.432 2.591 ( -2.710 -6.375 0.000) 6.927 2.591 ( 2.710 -6.375 0.000) 6.927 2.903 ( -0.438 4.876 0.000) 4.896 2.903 ( 0.438 4.876 0.000) 4.896 2.996 ( -2.253 -3.725 0.000) 4.353 2.996 ( 2.253 -3.725 0.000) 4.353 3.134 ( -0.409 3.057 0.000) 3.084 3.134 ( 0.409 3.057 0.000) 3.084 3.138 ( -0.898 4.835 0.000) 4.918 3.138 ( 0.898 4.835 0.000) 4.918 3.227 ( -2.105 5.152 0.000) 5.565 3.227 ( 2.105 5.152 0.000) 5.565 3.330 ( -0.142 -1.758 0.000) 1.763 3.330 ( 0.142 -1.758 0.000) 1.763 3.387 ( -2.663 2.860 0.000) 3.908 3.387 ( 2.663 2.860 0.000) 3.908 3.418 ( -1.266 3.567 0.000) 3.785 3.418 ( 1.266 3.567 0.000) 3.785 3.450 ( -1.834 -0.359 0.000) 1.869 3.450 ( 1.834 -0.359 0.000) 1.869 3.487 ( -0.579 -1.298 0.000) 1.421 3.487 ( 0.579 -1.298 0.000) 1.421 3.523 ( -1.378 2.212 0.000) 2.606 3.523 ( 1.378 2.212 0.000) 2.606 3.563 ( -0.554 -0.460 0.000) 0.720 3.563 ( 0.554 -0.460 0.000) 0.720 3.590 ( -0.008 -1.928 0.000) 1.928 3.590 ( 0.008 -1.928 0.000) 1.928 3.623 ( -2.222 -5.083 0.000) 5.548 3.623 ( 2.222 -5.083 0.000) 5.548 3.744 ( -0.375 2.391 0.000) 2.420 3.744 ( 0.375 2.391 0.000) 2.420 3.795 ( -1.529 3.831 0.000) 4.125 3.795 ( 1.529 3.831 0.000) 4.125 3.826 ( -0.066 -4.652 0.000) 4.653 3.826 ( 0.066 -4.652 0.000) 4.653 3.904 ( -1.502 -6.089 0.000) 6.272 3.904 ( 1.502 -6.089 0.000) 6.272 4.086 ( -1.890 -0.291 0.000) 1.912 4.086 ( 1.890 -0.291 0.000) 1.912 4.092 ( -0.897 -0.918 0.000) 1.284 4.092 ( 0.897 -0.918 0.000) 1.284 4.336 ( -0.895 1.571 0.000) 1.808 4.336 ( 0.895 1.571 0.000) 1.808 4.375 ( -1.180 -2.239 0.000) 2.531 4.375 ( 1.180 -2.239 0.000) 2.531 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.334 ( 0.000 0.000 15.432) 15.432 0.393 ( 0.000 0.000 17.968) 17.968 0.628 ( 0.000 0.000 -9.830) 9.830 0.681 ( 0.000 0.000 29.054) 29.054 0.732 ( 0.000 0.000 -14.025) 14.025 1.013 ( 0.000 0.000 7.848) 7.848 1.048 ( 0.000 0.000 3.716) 3.716 1.051 ( 0.000 0.000 3.557) 3.557 1.084 ( 0.000 0.000 4.890) 4.890 1.134 ( 0.000 0.000 -3.707) 3.707 1.218 ( 0.000 0.000 4.361) 4.361 1.255 ( 0.000 0.000 0.294) 0.294 1.273 ( 0.000 0.000 -6.243) 6.243 1.278 ( 0.000 0.000 -0.077) 0.077 1.286 ( 0.000 0.000 0.687) 0.687 1.294 ( 0.000 0.000 -1.226) 1.226 1.317 ( 0.000 0.000 -25.141) 25.141 1.335 ( 0.000 0.000 -6.523) 6.523 1.421 ( 0.000 0.000 9.207) 9.207 1.649 ( 0.000 0.000 2.479) 2.479 1.726 ( 0.000 0.000 -3.498) 3.498 1.828 ( 0.000 0.000 -1.380) 1.380 1.890 ( 0.000 0.000 0.866) 0.866 1.896 ( 0.000 0.000 -1.841) 1.841 1.915 ( 0.000 0.000 -1.274) 1.274 1.944 ( 0.000 0.000 -3.568) 3.568 2.085 ( 0.000 0.000 -0.556) 0.556 2.117 ( 0.000 0.000 0.638) 0.638 2.135 ( 0.000 0.000 -0.883) 0.883 2.140 ( 0.000 0.000 -9.105) 9.105 2.223 ( 0.000 0.000 7.035) 7.035 2.346 ( 0.000 0.000 2.161) 2.161 2.347 ( 0.000 0.000 -1.875) 1.875 2.368 ( 0.000 0.000 4.019) 4.019 2.493 ( 0.000 0.000 -0.895) 0.895 2.524 ( 0.000 0.000 -1.241) 1.241 2.640 ( 0.000 0.000 1.558) 1.558 2.652 ( 0.000 0.000 1.903) 1.903 2.739 ( 0.000 0.000 2.591) 2.591 2.767 ( 0.000 0.000 0.337) 0.337 2.783 ( 0.000 0.000 -1.166) 1.166 2.795 ( 0.000 0.000 0.736) 0.736 2.854 ( 0.000 0.000 2.072) 2.072 2.884 ( 0.000 0.000 1.648) 1.648 2.885 ( 0.000 0.000 -0.817) 0.817 2.980 ( 0.000 0.000 2.842) 2.842 2.981 ( 0.000 0.000 -6.546) 6.546 3.015 ( 0.000 0.000 -1.398) 1.398 3.016 ( 0.000 0.000 -0.716) 0.716 3.031 ( 0.000 0.000 3.218) 3.218 3.042 ( 0.000 0.000 -2.008) 2.008 3.059 ( 0.000 0.000 -0.161) 0.161 3.184 ( 0.000 0.000 2.701) 2.701 3.220 ( 0.000 0.000 -0.307) 0.307 3.253 ( 0.000 0.000 -0.476) 0.476 3.255 ( 0.000 0.000 1.376) 1.376 3.257 ( 0.000 0.000 -0.884) 0.884 3.277 ( 0.000 0.000 1.215) 1.215 3.287 ( 0.000 0.000 1.183) 1.183 3.302 ( 0.000 0.000 -3.112) 3.112 3.316 ( 0.000 0.000 -0.733) 0.733 3.332 ( 0.000 0.000 -1.455) 1.455 3.333 ( 0.000 0.000 2.142) 2.142 3.383 ( 0.000 0.000 -2.155) 2.155 3.426 ( 0.000 0.000 4.190) 4.190 3.516 ( 0.000 0.000 -3.154) 3.154 3.575 ( 0.000 0.000 2.660) 2.660 3.614 ( 0.000 0.000 -1.027) 1.027 3.715 ( 0.000 0.000 2.066) 2.066 3.744 ( 0.000 0.000 -0.599) 0.599 3.828 ( 0.000 0.000 3.157) 3.157 3.934 ( 0.000 0.000 -6.172) 6.172 3.943 ( 0.000 0.000 3.268) 3.268 4.036 ( 0.000 0.000 -4.568) 4.568 4.128 ( 0.000 0.000 1.952) 1.952 4.206 ( 0.000 0.000 -3.816) 3.816 4.306 ( 0.000 0.000 1.850) 1.850 4.316 ( 0.000 0.000 1.124) 1.124 4.365 ( 0.000 0.000 4.043) 4.043 4.439 ( 0.000 0.000 6.399) 6.399 4.493 ( 0.000 0.000 -7.056) 7.056 4.551 ( 0.000 0.000 -3.860) 3.860 4.873 ( 0.000 0.000 6.741) 6.741 4.996 ( 0.000 0.000 -4.499) 4.499 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.482 ( 11.736 0.000 10.632) 15.836 0.511 ( 10.929 0.000 12.980) 16.969 0.691 ( 6.301 0.000 -8.744) 10.778 0.777 ( 3.764 0.000 -10.574) 11.224 0.841 ( 14.272 0.000 21.148) 25.513 0.906 ( -8.275 0.000 8.574) 11.916 0.980 ( -6.463 0.000 2.529) 6.940 0.983 ( -5.103 0.000 1.722) 5.386 1.079 ( -5.367 0.000 -5.211) 7.481 1.122 ( 2.598 0.000 6.600) 7.093 1.209 ( 0.295 0.000 4.417) 4.427 1.242 ( -3.428 0.000 2.223) 4.085 1.262 ( -1.241 0.000 -0.781) 1.466 1.292 ( 0.892 0.000 0.404) 0.980 1.294 ( 0.942 0.000 0.129) 0.951 1.308 ( 3.034 0.000 -5.558) 6.332 1.349 ( 1.658 0.000 -7.713) 7.889 1.402 ( 3.940 0.000 -13.885) 14.433 1.419 ( 0.649 0.000 0.152) 0.666 1.620 ( -3.377 0.000 -3.376) 4.775 1.666 ( -4.260 0.000 6.760) 7.991 1.839 ( -0.684 0.000 -5.662) 5.703 1.887 ( -0.777 0.000 -0.260) 0.820 1.923 ( 3.283 0.000 0.790) 3.377 1.933 ( -3.181 0.000 -2.172) 3.852 1.946 ( 3.136 0.000 -1.223) 3.366 2.039 ( -6.350 0.000 1.431) 6.510 2.061 ( -2.792 0.000 0.291) 2.808 2.082 ( -3.544 0.000 0.725) 3.617 2.100 ( -3.460 0.000 -0.904) 3.576 2.125 ( -5.606 0.000 -5.849) 8.102 2.152 ( -7.522 0.000 -10.166) 12.646 2.405 ( 0.797 0.000 6.897) 6.943 2.442 ( 2.783 0.000 0.887) 2.921 2.557 ( 4.730 0.000 2.034) 5.149 2.581 ( -4.370 0.000 4.972) 6.619 2.594 ( 4.258 0.000 2.074) 4.736 2.690 ( 2.578 0.000 -3.228) 4.131 2.775 ( 0.651 0.000 1.807) 1.921 2.793 ( 2.314 0.000 0.130) 2.318 2.804 ( 1.833 0.000 -0.868) 2.028 2.809 ( -3.862 0.000 -0.550) 3.901 2.857 ( 3.477 0.000 1.765) 3.899 2.859 ( 0.424 0.000 1.594) 1.650 2.885 ( -0.135 0.000 -0.829) 0.840 2.925 ( 0.855 0.000 -2.374) 2.523 2.978 ( -0.162 0.000 2.618) 2.623 2.996 ( -1.281 0.000 0.214) 1.299 3.023 ( 0.322 0.000 -1.615) 1.647 3.025 ( -1.466 0.000 2.416) 2.826 3.040 ( -0.275 0.000 -2.110) 2.128 3.062 ( -0.480 0.000 -0.937) 1.053 3.183 ( 0.047 0.000 2.634) 2.634 3.216 ( -0.904 0.000 1.392) 1.659 3.231 ( -0.795 0.000 -1.260) 1.490 3.248 ( -0.870 0.000 -0.704) 1.120 3.290 ( 0.680 0.000 0.702) 0.978 3.298 ( 0.844 0.000 -0.101) 0.850 3.299 ( -1.222 0.000 1.596) 2.010 3.316 ( 0.085 0.000 -0.261) 0.275 3.329 ( 1.164 0.000 -1.547) 1.936 3.330 ( -0.213 0.000 -1.173) 1.192 3.383 ( 3.266 0.000 0.120) 3.268 3.410 ( 1.114 0.000 -0.437) 1.197 3.456 ( 7.926 0.000 1.536) 8.073 3.537 ( 4.426 0.000 -3.269) 5.502 3.617 ( 3.279 0.000 2.905) 4.381 3.647 ( 2.260 0.000 1.267) 2.591 3.738 ( 1.167 0.000 4.249) 4.406 3.770 ( 1.487 0.000 1.571) 2.163 3.839 ( -2.094 0.000 0.729) 2.217 3.855 ( -0.540 0.000 0.769) 0.940 3.969 ( -4.297 0.000 -3.489) 5.536 3.978 ( -1.315 0.000 -3.070) 3.339 4.054 ( -4.459 0.000 -2.315) 5.024 4.094 ( -8.400 0.000 -4.804) 9.677 4.309 ( -0.251 0.000 3.355) 3.365 4.335 ( -1.608 0.000 5.198) 5.441 4.353 ( 2.580 0.000 -0.754) 2.688 4.454 ( -2.940 0.000 -5.131) 5.914 4.571 ( 8.548 0.000 1.039) 8.611 4.618 ( 5.546 0.000 -2.110) 5.934 4.834 ( -3.818 0.000 4.612) 5.987 4.884 ( -8.278 0.000 1.423) 8.400 ======================= Grid point 57 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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| 0.699 ( -11.539 0.000 8.601) 14.392 0.699 ( 11.539 0.000 8.601) 14.392 0.725 ( -10.507 0.000 6.195) 12.197 0.725 ( 10.507 0.000 6.195) 12.197 0.834 ( -8.046 0.000 -3.909) 8.945 0.834 ( 8.046 0.000 -3.909) 8.945 0.964 ( -5.795 0.000 -7.525) 9.498 0.964 ( 5.795 0.000 -7.525) 9.498 1.176 ( -2.580 0.000 6.367) 6.870 1.176 ( 2.580 0.000 6.367) 6.870 1.209 ( -17.340 0.000 11.489) 20.801 1.209 ( 17.340 0.000 11.489) 20.801 1.230 ( -1.742 0.000 2.518) 3.062 1.230 ( 1.742 0.000 2.518) 3.062 1.303 ( -0.186 0.000 -0.147) 0.237 1.303 ( 0.186 0.000 -0.147) 0.237 1.357 ( -0.849 0.000 -5.201) 5.270 1.357 ( 0.849 0.000 -5.201) 5.270 1.522 ( -4.560 0.000 -8.454) 9.605 1.522 ( 4.560 0.000 -8.454) 9.605 1.734 ( -9.493 0.000 -2.487) 9.813 1.734 ( 9.493 0.000 -2.487) 9.813 1.869 ( -2.521 0.000 -4.468) 5.130 1.869 ( 2.521 0.000 -4.468) 5.130 1.994 ( -2.972 0.000 0.128) 2.975 1.994 ( 2.972 0.000 0.128) 2.975 2.024 ( -1.581 0.000 0.087) 1.583 2.024 ( 1.581 0.000 0.087) 1.583 2.028 ( -2.854 0.000 -0.413) 2.884 2.028 ( 2.854 0.000 -0.413) 2.884 2.074 ( -1.931 0.000 -5.498) 5.828 2.074 ( 1.931 0.000 -5.498) 5.828 2.443 ( -2.966 0.000 5.018) 5.829 2.443 ( 2.966 0.000 5.018) 5.829 2.557 ( -2.185 0.000 0.650) 2.280 2.557 ( 2.185 0.000 0.650) 2.280 2.692 ( -5.062 0.000 2.076) 5.471 2.692 ( 5.062 0.000 2.076) 5.471 2.751 ( -1.839 0.000 -0.829) 2.018 2.751 ( 1.839 0.000 -0.829) 2.018 2.825 ( -0.400 0.000 -0.041) 0.402 2.825 ( 0.400 0.000 -0.041) 0.402 2.872 ( -1.156 0.000 -0.250) 1.183 2.872 ( 1.156 0.000 -0.250) 1.183 2.959 ( -4.523 0.000 0.432) 4.544 2.959 ( 4.523 0.000 0.432) 4.544 2.979 ( -0.397 0.000 1.821) 1.864 2.979 ( 0.397 0.000 1.821) 1.864 3.009 ( -4.532 0.000 0.429) 4.552 3.009 ( 4.532 0.000 0.429) 4.552 3.032 ( -0.569 0.000 -1.956) 2.037 3.032 ( 0.569 0.000 -1.956) 2.037 3.192 ( -1.039 0.000 2.220) 2.451 3.192 ( 1.039 0.000 2.220) 2.451 3.233 ( -0.583 0.000 -1.058) 1.208 3.233 ( 0.583 0.000 -1.058) 1.208 3.301 ( -0.414 0.000 -0.099) 0.426 3.301 ( 0.414 0.000 -0.099) 0.426 3.308 ( -2.055 0.000 0.387) 2.091 3.308 ( 2.055 0.000 0.387) 2.091 3.323 ( -0.547 0.000 -0.470) 0.721 3.323 ( 0.547 0.000 -0.470) 0.721 3.413 ( -1.562 0.000 -2.123) 2.636 3.413 ( 1.562 0.000 -2.123) 2.636 3.606 ( -5.874 0.000 3.821) 7.007 3.606 ( 5.874 0.000 3.821) 7.007 3.656 ( -1.577 0.000 1.207) 1.986 3.656 ( 1.577 0.000 1.207) 1.986 3.739 ( -2.847 0.000 4.313) 5.168 3.739 ( 2.847 0.000 4.313) 5.168 3.851 ( -7.701 0.000 -2.458) 8.084 3.851 ( 7.701 0.000 -2.458) 8.084 3.941 ( -6.222 0.000 -1.403) 6.378 3.941 ( 6.222 0.000 -1.403) 6.378 3.998 ( -2.785 0.000 -6.326) 6.912 3.998 ( 2.785 0.000 -6.326) 6.912 4.312 ( -0.712 0.000 4.195) 4.255 4.312 ( 0.712 0.000 4.195) 4.255 4.399 ( -2.718 0.000 -3.256) 4.241 4.399 ( 2.718 0.000 -3.256) 4.241 4.694 ( -1.695 0.000 1.558) 2.302 4.694 ( 1.695 0.000 1.558) 2.302 4.770 ( -0.929 0.000 1.351) 1.639 4.770 ( 0.929 0.000 1.351) 1.639 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 12.892 9.515) 16.023 0.507 ( 0.000 10.833 11.305) 15.657 0.714 ( 0.000 7.455 -10.153) 12.596 0.795 ( 0.000 3.722 -13.792) 14.286 0.975 ( 0.000 21.881 18.584) 28.708 1.025 ( 0.000 2.794 6.437) 7.017 1.069 ( 0.000 2.554 3.377) 4.234 1.097 ( 0.000 4.104 -0.377) 4.121 1.171 ( 0.000 3.460 -2.845) 4.479 1.181 ( 0.000 6.994 5.834) 9.108 1.222 ( 0.000 -0.554 0.417) 0.693 1.226 ( 0.000 3.786 2.120) 4.339 1.272 ( 0.000 0.252 -1.179) 1.205 1.307 ( 0.000 3.544 -4.966) 6.101 1.326 ( 0.000 3.308 -2.165) 3.953 1.368 ( 0.000 9.091 -3.170) 9.628 1.458 ( 0.000 5.360 1.843) 5.668 1.462 ( 0.000 7.572 -1.664) 7.752 1.546 ( 0.000 13.217 -4.430) 13.940 1.652 ( 0.000 -3.746 -1.315) 3.970 1.746 ( 0.000 7.339 7.161) 10.254 1.812 ( 0.000 -2.427 -2.950) 3.820 1.860 ( 0.000 0.188 -7.039) 7.042 1.871 ( 0.000 1.153 -1.907) 2.228 1.945 ( 0.000 -0.214 0.703) 0.735 1.982 ( 0.000 2.892 -3.894) 4.851 2.074 ( 0.000 -0.860 0.244) 0.894 2.097 ( 0.000 -1.292 1.256) 1.802 2.127 ( 0.000 -0.325 -1.398) 1.435 2.155 ( 0.000 1.659 -8.657) 8.814 2.327 ( 0.000 8.328 7.795) 11.407 2.362 ( 0.000 2.772 0.864) 2.904 2.372 ( 0.000 0.980 -0.296) 1.024 2.412 ( 0.000 -0.206 4.967) 4.971 2.458 ( 0.000 -5.710 -1.434) 5.887 2.484 ( 0.000 4.387 -5.986) 7.421 2.637 ( 0.000 -0.404 2.433) 2.466 2.638 ( 0.000 -1.513 4.293) 4.552 2.680 ( 0.000 -2.420 1.505) 2.850 2.704 ( 0.000 -4.503 0.273) 4.511 2.719 ( 0.000 -4.980 -0.707) 5.030 2.778 ( 0.000 -3.389 -2.948) 4.492 2.861 ( 0.000 -2.875 2.157) 3.594 2.878 ( 0.000 -2.009 0.318) 2.034 2.920 ( 0.000 2.159 -0.928) 2.350 2.944 ( 0.000 1.241 0.101) 1.245 2.966 ( 0.000 5.181 0.083) 5.182 2.975 ( 0.000 2.771 0.031) 2.771 3.074 ( 0.000 3.068 0.889) 3.194 3.114 ( 0.000 4.177 1.375) 4.397 3.129 ( 0.000 3.682 0.932) 3.798 3.131 ( 0.000 5.326 -0.555) 5.355 3.172 ( 0.000 -0.945 0.289) 0.988 3.208 ( 0.000 -1.160 -3.606) 3.788 3.294 ( 0.000 7.542 1.696) 7.730 3.308 ( 0.000 1.261 -0.302) 1.296 3.311 ( 0.000 1.517 -1.299) 1.997 3.330 ( 0.000 5.503 -1.620) 5.736 3.374 ( 0.000 6.693 1.605) 6.883 3.382 ( 0.000 7.121 0.084) 7.122 3.388 ( 0.000 3.621 3.117) 4.777 3.440 ( 0.000 6.685 3.439) 7.518 3.471 ( 0.000 7.226 -2.068) 7.516 3.502 ( 0.000 9.514 1.504) 9.632 3.509 ( 0.000 0.454 -3.303) 3.334 3.551 ( 0.000 6.070 -2.841) 6.702 3.573 ( 0.000 -0.171 1.940) 1.947 3.631 ( 0.000 2.795 -4.187) 5.034 3.708 ( 0.000 -1.061 1.825) 2.111 3.738 ( 0.000 -1.117 -0.706) 1.321 3.819 ( 0.000 -0.467 3.982) 4.009 3.934 ( 0.000 0.311 -6.142) 6.150 3.950 ( 0.000 1.066 2.096) 2.351 4.018 ( 0.000 -1.407 -3.407) 3.686 4.099 ( 0.000 -3.120 0.662) 3.189 4.152 ( 0.000 -5.188 -3.519) 6.269 4.263 ( 0.000 -3.680 2.772) 4.607 4.302 ( 0.000 -5.028 5.268) 7.282 4.345 ( 0.000 1.011 -5.460) 5.553 4.396 ( 0.000 -3.557 6.621) 7.517 4.431 ( 0.000 -5.302 -6.278) 8.218 4.508 ( 0.000 -3.968 -3.732) 5.447 4.774 ( 0.000 -8.287 4.735) 9.545 4.823 ( 0.000 -11.052 1.721) 11.185 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.25 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 8.118 8.387 10.043) 15.398 0.599 ( 9.598 9.367 7.145) 15.196 0.756 ( 4.422 6.062 -7.684) 10.740 0.846 ( 4.911 4.161 -11.777) 13.422 0.937 ( -7.752 4.153 6.226) 10.775 1.007 ( -4.904 4.589 0.092) 6.717 1.018 ( -7.077 5.073 2.637) 9.098 1.059 ( 0.674 8.322 4.505) 9.487 1.148 ( 2.105 8.414 7.106) 11.212 1.179 ( 2.246 6.745 3.850) 8.085 1.212 ( 0.000 3.193 4.147) 5.234 1.262 ( -0.300 1.696 -1.078) 2.032 1.278 ( -0.004 2.368 -0.118) 2.371 1.340 ( 3.780 3.211 -2.012) 5.353 1.353 ( 2.670 3.427 -2.869) 5.207 1.388 ( 1.456 7.530 -0.806) 7.711 1.430 ( -1.957 6.419 2.986) 7.345 1.500 ( 2.873 8.691 -2.346) 9.450 1.563 ( 0.608 9.572 -8.137) 12.578 1.628 ( -2.688 -0.021 -1.977) 3.336 1.715 ( -1.281 6.248 6.085) 8.815 1.821 ( -1.896 -1.635 -2.837) 3.784 1.853 ( 1.801 -1.070 -1.816) 2.772 1.887 ( 0.930 1.216 -3.211) 3.558 1.922 ( -3.954 -0.307 0.557) 4.005 1.963 ( -3.353 -1.099 -3.423) 4.916 2.012 ( -2.802 0.230 1.133) 3.031 2.095 ( -2.810 0.834 -3.074) 4.248 2.102 ( -1.367 1.641 -0.830) 2.291 2.110 ( -3.608 3.204 -1.511) 5.056 2.193 ( -3.936 6.333 -1.060) 7.531 2.260 ( -6.696 6.819 -6.233) 11.409 2.408 ( 0.711 -0.114 4.337) 4.396 2.437 ( 1.870 -0.844 -0.064) 2.053 2.516 ( 4.499 -2.311 2.104) 5.478 2.565 ( -0.391 -2.059 -1.114) 2.374 2.585 ( 0.547 0.523 6.381) 6.426 2.653 ( -0.410 -1.102 -0.026) 1.177 2.676 ( -0.158 -5.879 1.508) 6.072 2.720 ( 0.198 -3.622 -0.116) 3.629 2.772 ( 1.513 -4.428 -1.083) 4.803 2.783 ( 4.177 -3.669 -0.967) 5.643 2.842 ( -1.471 -1.207 3.940) 4.376 2.897 ( 1.002 -2.988 -0.355) 3.171 2.917 ( 1.663 2.998 0.004) 3.429 2.951 ( 0.577 3.456 -2.320) 4.202 2.972 ( 0.875 4.242 1.086) 4.466 2.994 ( 0.833 3.643 -0.325) 3.751 3.064 ( -0.813 3.430 1.039) 3.675 3.097 ( -1.255 4.640 -0.524) 4.836 3.115 ( -1.276 3.787 0.667) 4.051 3.122 ( -0.973 3.834 -0.087) 3.957 3.206 ( 2.773 -0.967 0.482) 2.976 3.245 ( 2.033 0.092 -2.927) 3.565 3.278 ( -0.423 3.726 0.622) 3.801 3.303 ( -1.196 3.290 -1.624) 3.859 3.337 ( 0.930 5.373 0.582) 5.484 3.348 ( 1.600 4.322 -0.152) 4.611 3.370 ( -0.317 7.222 1.206) 7.329 3.386 ( 0.448 6.174 0.166) 6.193 3.411 ( 1.185 2.785 2.436) 3.885 3.444 ( 0.820 6.138 0.074) 6.193 3.468 ( -1.479 7.413 -0.138) 7.560 3.482 ( -3.852 5.526 -1.641) 6.933 3.529 ( 4.243 6.597 0.148) 7.845 3.560 ( 5.912 3.237 -2.362) 7.142 3.619 ( 3.279 0.278 2.410) 4.079 3.657 ( 1.915 0.854 -0.020) 2.097 3.730 ( 1.643 -1.236 3.083) 3.706 3.759 ( 0.908 -1.057 0.958) 1.691 3.837 ( 2.266 -0.882 1.640) 2.933 3.860 ( -4.749 1.846 0.881) 5.171 3.972 ( -3.709 0.288 -3.593) 5.172 3.979 ( -0.983 0.113 -3.616) 3.749 4.038 ( -3.807 -1.196 -2.245) 4.578 4.057 ( -7.345 -3.673 -3.484) 8.920 4.287 ( -0.673 -4.217 4.331) 6.082 4.293 ( -1.214 -2.502 1.383) 3.106 4.313 ( 1.524 -2.492 0.515) 2.966 4.404 ( -2.522 -4.498 -5.257) 7.364 4.503 ( 6.998 -5.682 1.592) 9.154 4.557 ( 4.378 -5.375 -2.243) 7.287 4.742 ( -3.159 -7.829 3.174) 9.019 4.760 ( -5.487 -9.167 2.618) 10.999 ======================= Grid point 62 (24/36) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -6.070 6.016 6.562) 10.775 0.750 ( 6.070 6.016 6.562) 10.775 0.813 ( -6.188 5.346 4.125) 9.159 0.813 ( 6.188 5.346 4.125) 9.159 0.884 ( -5.048 4.758 -2.409) 7.343 0.884 ( 5.048 4.758 -2.409) 7.343 0.982 ( -5.951 3.196 -8.114) 10.558 0.982 ( 5.951 3.196 -8.114) 10.558 1.192 ( -1.714 2.737 4.903) 5.871 1.192 ( 1.714 2.737 4.903) 5.871 1.266 ( -0.604 2.396 -0.042) 2.471 1.266 ( 0.604 2.396 -0.042) 2.471 1.339 ( -8.027 9.020 7.310) 14.115 1.339 ( 8.027 9.020 7.310) 14.115 1.393 ( -1.748 6.147 0.573) 6.416 1.393 ( 1.748 6.147 0.573) 6.416 1.442 ( -6.185 8.159 -0.336) 10.244 1.442 ( 6.185 8.159 -0.336) 10.244 1.588 ( -2.479 6.071 -4.711) 8.075 1.588 ( 2.479 6.071 -4.711) 8.075 1.773 ( -6.408 2.053 -1.109) 6.820 1.773 ( 6.408 2.053 -1.109) 6.820 1.830 ( -0.849 -0.443 -2.530) 2.705 1.830 ( 0.849 -0.443 -2.530) 2.705 1.923 ( -1.606 -2.172 -0.480) 2.744 1.923 ( 1.606 -2.172 -0.480) 2.744 2.018 ( -2.687 1.932 -2.695) 4.268 2.018 ( 2.687 1.932 -2.695) 4.268 2.089 ( -0.154 3.286 -0.967) 3.429 2.089 ( 0.154 3.286 -0.967) 3.429 2.178 ( -1.901 6.234 -3.928) 7.610 2.178 ( 1.901 6.234 -3.928) 7.610 2.451 ( -2.918 0.438 3.115) 4.291 2.451 ( 2.918 0.438 3.115) 4.291 2.525 ( -1.702 -2.639 -0.120) 3.142 2.525 ( 1.702 -2.639 -0.120) 3.142 2.644 ( -1.690 -3.321 1.719) 4.104 2.644 ( 1.690 -3.321 1.719) 4.104 2.683 ( -1.738 -2.543 1.195) 3.304 2.683 ( 1.738 -2.543 1.195) 3.304 2.809 ( -1.331 -3.739 1.894) 4.398 2.809 ( 1.331 -3.739 1.894) 4.398 2.873 ( -3.326 -2.844 -1.173) 4.531 2.873 ( 3.326 -2.844 -1.173) 4.531 2.958 ( -1.771 2.580 0.202) 3.136 2.958 ( 1.771 2.580 0.202) 3.136 2.987 ( -1.829 4.715 -0.852) 5.129 2.987 ( 1.829 4.715 -0.852) 5.129 3.070 ( -1.735 4.040 0.621) 4.440 3.070 ( 1.735 4.040 0.621) 4.440 3.104 ( -0.463 3.470 0.359) 3.519 3.104 ( 0.463 3.470 0.359) 3.519 3.251 ( -1.846 1.133 0.045) 2.167 3.251 ( 1.846 1.133 0.045) 2.167 3.280 ( -1.073 2.388 -2.287) 3.476 3.280 ( 1.073 2.388 -2.287) 3.476 3.347 ( -0.647 5.848 1.208) 6.006 3.347 ( 0.647 5.848 1.208) 6.006 3.379 ( -0.895 7.778 0.089) 7.830 3.379 ( 0.895 7.778 0.089) 7.830 3.437 ( -1.314 5.547 -0.089) 5.701 3.437 ( 1.314 5.547 -0.089) 5.701 3.450 ( -0.366 5.130 -1.073) 5.254 3.450 ( 0.366 5.130 -1.073) 5.254 3.634 ( -4.886 1.591 3.498) 6.216 3.634 ( 4.886 1.591 3.498) 6.216 3.664 ( -1.034 1.180 1.445) 2.133 3.664 ( 1.034 1.180 1.445) 2.133 3.740 ( -3.332 -0.370 2.515) 4.191 3.740 ( 3.332 -0.370 2.515) 4.191 3.849 ( -7.534 0.607 -1.800) 7.770 3.849 ( 7.534 0.607 -1.800) 7.770 3.927 ( -6.131 -1.752 -0.757) 6.422 3.927 ( 6.131 -1.752 -0.757) 6.422 3.992 ( -2.409 0.419 -5.898) 6.385 3.992 ( 2.409 0.419 -5.898) 6.385 4.278 ( -0.166 -3.161 3.485) 4.708 4.278 ( 0.166 -3.161 3.485) 4.708 4.354 ( -2.564 -3.872 -3.136) 5.604 4.354 ( 2.564 -3.872 -3.136) 5.604 4.610 ( -2.458 -7.254 1.841) 7.877 4.610 ( 2.458 -7.254 1.841) 7.877 4.684 ( -0.814 -7.155 0.906) 7.258 4.684 ( 0.814 -7.155 0.906) 7.258 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.000 14.697 0.535) 14.707 0.784 ( 0.000 13.895 4.099) 14.487 0.888 ( 0.000 6.238 -8.704) 10.708 0.897 ( 0.000 9.344 -5.836) 11.017 1.130 ( 0.000 6.599 2.796) 7.167 1.143 ( 0.000 4.287 2.400) 4.913 1.198 ( 0.000 5.006 -0.616) 5.044 1.213 ( 0.000 5.266 -2.633) 5.887 1.244 ( 0.000 2.765 0.960) 2.927 1.271 ( 0.000 2.267 -1.148) 2.541 1.306 ( 0.000 4.638 4.129) 6.209 1.365 ( 0.000 7.772 4.047) 8.763 1.379 ( 0.000 4.570 -1.983) 4.982 1.434 ( 0.000 7.046 -0.834) 7.095 1.484 ( 0.000 12.877 7.853) 15.083 1.506 ( 0.000 2.861 3.127) 4.238 1.531 ( 0.000 5.541 1.708) 5.798 1.622 ( 0.000 0.298 5.497) 5.505 1.661 ( 0.000 2.592 -3.099) 4.040 1.694 ( 0.000 7.517 -2.706) 7.989 1.855 ( 0.000 3.324 0.049) 3.324 1.874 ( 0.000 1.143 -2.925) 3.140 1.899 ( 0.000 0.677 0.651) 0.939 1.930 ( 0.000 6.045 -2.628) 6.592 2.009 ( 0.000 9.526 1.128) 9.593 2.034 ( 0.000 1.709 -1.482) 2.262 2.075 ( 0.000 2.948 3.442) 4.532 2.116 ( 0.000 5.908 -2.270) 6.329 2.181 ( 0.000 5.731 -5.013) 7.615 2.204 ( 0.000 -0.034 -8.532) 8.532 2.312 ( 0.000 -1.201 -0.565) 1.327 2.320 ( 0.000 -5.026 -0.342) 5.037 2.419 ( 0.000 1.041 2.630) 2.828 2.470 ( 0.000 6.141 0.263) 6.146 2.505 ( 0.000 4.480 1.232) 4.646 2.514 ( 0.000 -6.827 -1.954) 7.101 2.554 ( 0.000 -4.769 0.096) 4.770 2.558 ( 0.000 -5.088 2.149) 5.523 2.671 ( 0.000 1.369 1.033) 1.715 2.688 ( 0.000 0.667 -1.058) 1.251 2.718 ( 0.000 6.684 0.411) 6.696 2.729 ( 0.000 -0.002 -1.214) 1.214 2.812 ( 0.000 -2.044 2.028) 2.879 2.817 ( 0.000 -1.218 1.405) 1.859 2.980 ( 0.000 2.509 1.527) 2.937 3.018 ( 0.000 3.442 -1.181) 3.639 3.030 ( 0.000 1.625 -0.886) 1.851 3.049 ( 0.000 2.361 -2.515) 3.449 3.121 ( 0.000 2.264 3.463) 4.137 3.168 ( 0.000 1.377 0.852) 1.619 3.176 ( 0.000 2.385 1.587) 2.864 3.201 ( 0.000 2.120 1.350) 2.513 3.202 ( 0.000 1.769 -0.206) 1.781 3.258 ( 0.000 4.851 -3.653) 6.073 3.331 ( 0.000 1.430 0.562) 1.536 3.339 ( 0.000 1.473 -0.998) 1.779 3.397 ( 0.000 1.389 3.076) 3.374 3.424 ( 0.000 3.250 0.994) 3.398 3.466 ( 0.000 4.969 -0.023) 4.969 3.494 ( 0.000 0.256 -2.495) 2.509 3.547 ( 0.000 6.239 2.240) 6.629 3.552 ( 0.000 3.307 -0.783) 3.399 3.562 ( 0.000 1.455 -1.189) 1.879 3.569 ( 0.000 2.466 -0.473) 2.511 3.577 ( 0.000 3.580 1.564) 3.906 3.607 ( 0.000 1.634 0.407) 1.684 3.654 ( 0.000 -3.252 1.267) 3.490 3.662 ( 0.000 0.303 1.520) 1.550 3.695 ( 0.000 1.575 -0.337) 1.611 3.720 ( 0.000 5.061 -1.823) 5.379 3.827 ( 0.000 1.356 5.147) 5.323 3.942 ( 0.000 -1.087 -2.024) 2.297 3.975 ( 0.000 -5.293 -3.962) 6.612 3.981 ( 0.000 -2.318 -0.208) 2.327 4.017 ( 0.000 -0.296 -1.783) 1.808 4.041 ( 0.000 -0.374 -5.002) 5.016 4.171 ( 0.000 -6.820 2.151) 7.151 4.181 ( 0.000 -4.223 1.517) 4.487 4.316 ( 0.000 -3.579 2.263) 4.234 4.330 ( 0.000 -2.594 -2.274) 3.450 4.335 ( 0.000 -2.392 0.345) 2.416 4.400 ( 0.000 -5.984 -2.214) 6.381 4.591 ( 0.000 -8.300 3.643) 9.064 4.642 ( 0.000 -6.316 -0.696) 6.354 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.25 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 3.433 11.100 3.525) 12.141 0.851 ( 4.759 13.352 1.662) 14.272 0.919 ( 2.573 8.911 -4.186) 10.176 0.930 ( 3.624 4.894 -8.471) 10.433 1.075 ( -5.445 8.034 2.332) 9.981 1.108 ( -6.360 5.864 0.859) 8.693 1.116 ( -3.432 5.414 1.156) 6.513 1.174 ( -4.282 4.654 -4.061) 7.516 1.256 ( 1.002 5.234 1.847) 5.639 1.300 ( 1.814 2.713 1.035) 3.424 1.319 ( 0.593 5.478 1.152) 5.629 1.353 ( -1.243 4.785 2.305) 5.454 1.391 ( 2.284 3.163 -0.170) 3.905 1.437 ( 0.437 5.805 -1.940) 6.137 1.499 ( -0.578 1.833 1.642) 2.527 1.513 ( 0.450 3.806 1.232) 4.026 1.550 ( 2.943 13.404 5.865) 14.924 1.619 ( 0.277 1.764 3.988) 4.370 1.667 ( 0.220 -0.990 0.791) 1.286 1.698 ( 0.347 5.779 -1.398) 5.956 1.826 ( -1.573 5.175 1.351) 5.575 1.865 ( -1.215 0.945 0.181) 1.550 1.890 ( -0.879 2.210 -0.506) 2.432 1.926 ( -4.552 0.296 0.894) 4.648 1.956 ( 0.702 7.683 -1.419) 7.845 2.034 ( -0.891 10.233 -5.439) 11.624 2.081 ( 1.779 5.813 2.619) 6.619 2.153 ( 0.962 6.722 -2.442) 7.216 2.185 ( 2.107 5.226 -4.759) 7.376 2.207 ( -0.849 5.928 -4.406) 7.434 2.290 ( -2.240 1.020 0.650) 2.546 2.339 ( 0.968 -3.839 -3.130) 5.047 2.372 ( -3.118 0.773 1.521) 3.554 2.424 ( -1.465 4.729 -0.589) 4.986 2.478 ( -2.891 -6.181 -0.804) 6.870 2.524 ( -1.898 1.013 -3.227) 3.878 2.580 ( 2.806 -4.525 2.230) 5.772 2.607 ( 3.098 0.733 1.366) 3.464 2.664 ( 1.160 -0.774 2.005) 2.443 2.683 ( -0.174 -0.940 -0.635) 1.148 2.702 ( -0.702 2.673 1.222) 3.021 2.729 ( -0.057 -1.138 -1.435) 1.832 2.801 ( -0.856 -1.718 3.205) 3.736 2.821 ( -0.476 -2.849 1.344) 3.186 2.984 ( 1.241 2.770 1.722) 3.489 3.031 ( 0.830 3.175 -2.081) 3.886 3.067 ( 2.290 3.618 -0.288) 4.291 3.080 ( 2.099 3.672 -0.934) 4.331 3.117 ( -0.785 1.935 3.061) 3.705 3.162 ( -0.075 0.486 0.841) 0.974 3.168 ( -1.259 2.293 0.010) 2.616 3.182 ( -0.603 2.168 0.233) 2.262 3.227 ( 1.471 2.469 0.292) 2.889 3.273 ( 1.881 2.880 -3.784) 5.114 3.322 ( -1.348 1.770 1.227) 2.540 3.346 ( -0.035 1.972 -1.077) 2.247 3.403 ( 1.440 0.086 2.307) 2.721 3.431 ( 1.347 2.871 1.081) 3.350 3.468 ( -0.633 3.030 -0.331) 3.113 3.489 ( -0.325 2.234 -0.891) 2.427 3.545 ( 0.258 3.927 1.570) 4.237 3.551 ( -0.183 4.442 0.855) 4.527 3.566 ( 0.691 1.269 -0.398) 1.499 3.578 ( 1.134 5.301 -1.536) 5.634 3.605 ( 2.148 -0.467 1.213) 2.511 3.631 ( 1.641 0.648 0.399) 1.809 3.671 ( 1.214 1.984 0.567) 2.394 3.672 ( 0.698 0.324 -0.057) 0.771 3.688 ( 0.190 1.612 1.833) 2.449 3.738 ( 1.617 0.496 -1.508) 2.266 3.811 ( -1.311 -1.001 3.156) 3.561 3.896 ( -4.322 -2.414 -3.411) 6.011 3.968 ( 1.953 -1.883 -0.403) 2.743 3.991 ( -2.807 0.949 -1.617) 3.375 4.000 ( -2.619 2.687 -1.104) 3.912 4.025 ( 0.890 0.636 -3.726) 3.883 4.159 ( -0.175 -7.145 2.178) 7.472 4.200 ( -0.030 -5.922 -1.428) 6.092 4.287 ( -1.369 -0.957 1.084) 1.991 4.305 ( -1.244 -3.577 -0.895) 3.891 4.389 ( 3.591 -4.423 1.259) 5.835 4.423 ( 2.207 -6.829 -1.005) 7.247 4.566 ( -2.439 -8.095 2.450) 8.803 4.598 ( -4.178 -5.731 -0.221) 7.096 ======================= Grid point 67 (27/36) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -5.174 6.476 2.506) 8.660 0.894 ( 5.174 6.476 2.506) 8.660 0.953 ( -1.563 8.957 0.841) 9.131 0.953 ( 1.563 8.957 0.841) 9.131 1.024 ( -1.779 8.393 -2.829) 9.034 1.024 ( 1.779 8.393 -2.829) 9.034 1.083 ( -3.085 6.034 -4.360) 8.058 1.083 ( 3.085 6.034 -4.360) 8.058 1.288 ( -2.211 6.245 3.686) 7.581 1.288 ( 2.211 6.245 3.686) 7.581 1.335 ( -1.081 3.951 0.417) 4.117 1.335 ( 1.081 3.951 0.417) 4.117 1.448 ( -1.224 3.026 -2.120) 3.893 1.448 ( 1.224 3.026 -2.120) 3.893 1.483 ( -0.964 1.302 -0.220) 1.635 1.483 ( 0.964 1.302 -0.220) 1.635 1.613 ( -1.959 5.540 4.433) 7.361 1.613 ( 1.959 5.540 4.433) 7.361 1.684 ( -1.456 0.572 1.870) 2.438 1.684 ( 1.456 0.572 1.870) 2.438 1.838 ( -2.495 5.622 2.668) 6.705 1.838 ( 2.495 5.622 2.668) 6.705 1.865 ( -0.462 2.854 0.662) 2.966 1.865 ( 0.462 2.854 0.662) 2.966 1.997 ( -2.758 7.771 -3.984) 9.158 1.997 ( 2.758 7.771 -3.984) 9.158 2.130 ( -3.098 8.838 -0.746) 9.395 2.130 ( 3.098 8.838 -0.746) 9.395 2.208 ( -1.539 9.504 -1.953) 9.824 2.208 ( 1.539 9.504 -1.953) 9.824 2.282 ( -3.419 2.782 -3.011) 5.338 2.282 ( 3.419 2.782 -3.011) 5.338 2.403 ( -3.402 -6.043 -1.775) 7.158 2.403 ( 3.402 -6.043 -1.775) 7.158 2.462 ( -3.333 -0.213 -1.567) 3.689 2.462 ( 3.333 -0.213 -1.567) 3.689 2.620 ( -1.438 -0.019 1.445) 2.039 2.620 ( 1.438 -0.019 1.445) 2.039 2.692 ( -1.000 1.300 1.839) 2.464 2.692 ( 1.000 1.300 1.839) 2.464 2.715 ( -1.879 -3.395 -0.007) 3.881 2.715 ( 1.879 -3.395 -0.007) 3.881 2.799 ( -1.185 -3.429 2.138) 4.211 2.799 ( 1.185 -3.429 2.138) 4.211 3.023 ( -2.032 2.785 0.094) 3.448 3.023 ( 2.032 2.785 0.094) 3.448 3.084 ( -0.996 3.164 -0.309) 3.331 3.084 ( 0.996 3.164 -0.309) 3.331 3.135 ( -2.291 2.077 0.972) 3.242 3.135 ( 2.291 2.077 0.972) 3.242 3.168 ( -0.899 2.956 0.078) 3.090 3.168 ( 0.899 2.956 0.078) 3.090 3.276 ( -3.340 1.817 1.463) 4.074 3.276 ( 3.340 1.817 1.463) 4.074 3.318 ( -2.420 1.987 -3.026) 4.355 3.318 ( 2.420 1.987 -3.026) 4.355 3.439 ( -2.091 0.315 1.113) 2.389 3.439 ( 2.091 0.315 1.113) 2.389 3.473 ( -1.632 3.321 0.084) 3.701 3.473 ( 1.632 3.321 0.084) 3.701 3.549 ( -0.259 3.974 1.670) 4.318 3.549 ( 0.259 3.974 1.670) 4.318 3.587 ( -0.999 3.784 -1.048) 4.051 3.587 ( 0.999 3.784 -1.048) 4.051 3.638 ( -1.080 -0.245 0.442) 1.193 3.638 ( 1.080 -0.245 0.442) 1.193 3.675 ( -0.786 -0.805 0.300) 1.164 3.675 ( 0.786 -0.805 0.300) 1.164 3.731 ( -2.793 1.644 2.130) 3.879 3.731 ( 2.793 1.644 2.130) 3.879 3.825 ( -3.087 -3.921 -3.493) 6.091 3.825 ( 3.087 -3.921 -3.493) 6.091 3.961 ( -0.706 5.553 1.507) 5.797 3.961 ( 0.706 5.553 1.507) 5.797 4.012 ( -2.128 0.515 -2.877) 3.616 4.012 ( 2.128 0.515 -2.877) 3.616 4.174 ( -1.751 -6.717 -0.239) 6.946 4.174 ( 1.751 -6.717 -0.239) 6.946 4.285 ( -0.761 -2.059 -0.495) 2.250 4.285 ( 0.761 -2.059 -0.495) 2.250 4.450 ( -1.255 -7.015 1.833) 7.359 4.450 ( 1.255 -7.015 1.833) 7.359 4.532 ( -0.746 -6.252 -0.008) 6.297 4.532 ( 0.746 -6.252 -0.008) 6.297 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.000 9.007 0.233) 9.010 1.074 ( 0.000 11.154 -1.023) 11.200 1.074 ( 0.000 9.675 -3.167) 10.180 1.084 ( 0.000 11.762 -2.472) 12.019 1.248 ( 0.000 5.317 3.090) 6.150 1.274 ( 0.000 6.796 1.552) 6.971 1.278 ( 0.000 3.669 0.719) 3.739 1.312 ( 0.000 4.725 0.331) 4.737 1.336 ( 0.000 5.129 -2.264) 5.606 1.357 ( 0.000 4.291 0.362) 4.307 1.399 ( 0.000 4.508 2.989) 5.409 1.478 ( 0.000 5.562 -2.711) 6.187 1.503 ( 0.000 1.810 1.400) 2.288 1.505 ( 0.000 3.219 0.880) 3.337 1.582 ( 0.000 7.245 -0.837) 7.293 1.592 ( 0.000 2.964 -0.754) 3.059 1.619 ( 0.000 4.532 3.433) 5.686 1.639 ( 0.000 0.344 1.211) 1.259 1.744 ( 0.000 1.776 1.019) 2.048 1.785 ( 0.000 0.971 2.399) 2.588 1.834 ( 0.000 -4.238 -1.392) 4.461 1.896 ( 0.000 1.173 -2.056) 2.367 1.897 ( 0.000 -0.698 2.104) 2.217 1.964 ( 0.000 -1.320 -3.879) 4.098 2.006 ( 0.000 -6.645 1.274) 6.766 2.059 ( 0.000 -5.838 -4.552) 7.403 2.166 ( 0.000 7.232 6.137) 9.485 2.242 ( 0.000 -2.563 -0.479) 2.607 2.263 ( 0.000 -4.600 -0.323) 4.611 2.286 ( 0.000 -0.291 3.405) 3.418 2.322 ( 0.000 3.074 1.317) 3.344 2.382 ( 0.000 5.630 -7.989) 9.773 2.420 ( 0.000 7.963 0.010) 7.963 2.421 ( 0.000 8.601 -3.162) 9.163 2.501 ( 0.000 3.747 2.702) 4.619 2.540 ( 0.000 2.742 0.636) 2.814 2.583 ( 0.000 2.576 -1.838) 3.164 2.593 ( 0.000 3.436 -0.912) 3.555 2.681 ( 0.000 -1.943 0.021) 1.943 2.684 ( 0.000 -0.563 0.389) 0.685 2.716 ( 0.000 -1.838 -3.098) 3.602 2.729 ( 0.000 -1.352 -2.948) 3.243 2.853 ( 0.000 1.575 2.078) 2.607 2.859 ( 0.000 2.742 2.911) 3.999 3.003 ( 0.000 0.330 2.711) 2.732 3.056 ( 0.000 0.032 -0.775) 0.776 3.057 ( 0.000 2.040 0.032) 2.040 3.090 ( 0.000 2.282 -3.153) 3.892 3.187 ( 0.000 3.239 2.412) 4.038 3.189 ( 0.000 1.564 0.999) 1.856 3.232 ( 0.000 4.021 0.589) 4.064 3.242 ( 0.000 1.816 -1.068) 2.106 3.247 ( 0.000 2.228 3.617) 4.248 3.344 ( 0.000 3.043 -2.095) 3.695 3.371 ( 0.000 1.685 0.149) 1.691 3.373 ( 0.000 2.605 1.026) 2.800 3.420 ( 0.000 1.161 2.421) 2.685 3.452 ( 0.000 -0.379 1.771) 1.811 3.501 ( 0.000 -1.609 -0.334) 1.644 3.503 ( 0.000 0.384 -1.968) 2.005 3.535 ( 0.000 -0.767 0.281) 0.817 3.537 ( 0.000 -1.591 -0.043) 1.592 3.574 ( 0.000 -1.725 0.064) 1.726 3.581 ( 0.000 -3.934 1.261) 4.131 3.602 ( 0.000 -1.489 0.743) 1.664 3.622 ( 0.000 1.066 -2.346) 2.577 3.635 ( 0.000 1.158 0.163) 1.170 3.640 ( 0.000 0.546 -0.707) 0.893 3.762 ( 0.000 1.517 2.533) 2.953 3.812 ( 0.000 1.295 -0.592) 1.424 3.837 ( 0.000 -0.930 -1.078) 1.424 3.842 ( 0.000 -4.121 -1.223) 4.299 3.915 ( 0.000 0.484 -0.790) 0.926 3.932 ( 0.000 -1.839 -1.461) 2.349 4.000 ( 0.000 -3.171 2.438) 4.000 4.045 ( 0.000 -5.137 -0.317) 5.146 4.092 ( 0.000 0.665 -2.728) 2.808 4.121 ( 0.000 -1.045 -4.314) 4.439 4.254 ( 0.000 -4.729 0.685) 4.779 4.272 ( 0.000 -1.369 -0.686) 1.531 4.308 ( 0.000 -1.296 2.137) 2.499 4.327 ( 0.000 0.826 0.332) 0.890 4.452 ( 0.000 -5.019 4.986) 7.074 4.536 ( 0.000 -4.578 -2.636) 5.283 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.25 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.225 9.351 0.208) 9.356 1.052 ( -0.306 7.691 -3.448) 8.434 1.107 ( 2.237 8.968 -0.283) 9.247 1.119 ( 1.979 11.266 -1.364) 11.519 1.192 ( -4.322 4.343 2.613) 6.661 1.251 ( -2.791 5.650 -0.737) 6.345 1.265 ( -1.629 7.481 -0.640) 7.683 1.275 ( -2.462 6.337 -2.069) 7.107 1.361 ( 1.264 3.655 2.372) 4.537 1.373 ( 3.339 5.395 -0.045) 6.345 1.413 ( 0.700 4.559 1.914) 4.994 1.458 ( -1.203 4.527 0.456) 4.707 1.498 ( -1.175 5.597 1.061) 5.816 1.511 ( 0.044 1.426 0.272) 1.452 1.558 ( -2.092 3.134 0.458) 3.796 1.578 ( -1.279 6.334 -2.409) 6.896 1.620 ( -0.145 0.879 2.798) 2.936 1.662 ( 2.094 1.884 1.542) 3.211 1.691 ( -3.873 -0.062 3.891) 5.490 1.761 ( -2.262 1.775 1.311) 3.160 1.847 ( 1.137 -2.267 -1.636) 3.018 1.889 ( 0.589 0.230 -0.627) 0.891 1.922 ( 0.165 0.167 -1.217) 1.239 1.939 ( -1.765 0.442 -1.879) 2.616 2.033 ( 2.390 -6.001 -1.306) 6.591 2.057 ( 1.078 -3.037 -2.897) 4.333 2.219 ( -1.428 -4.241 1.478) 4.713 2.228 ( 4.880 5.187 4.960) 8.679 2.276 ( 0.287 -4.420 -2.127) 4.914 2.335 ( 3.118 4.195 0.545) 5.256 2.350 ( 1.846 -1.129 0.650) 2.259 2.365 ( 0.570 9.885 -4.693) 10.958 2.438 ( -0.320 4.606 0.167) 4.620 2.450 ( 2.224 9.501 -0.500) 9.770 2.474 ( -0.438 4.806 1.091) 4.948 2.547 ( 0.640 2.236 0.878) 2.486 2.569 ( -0.994 3.940 -1.773) 4.433 2.629 ( 1.999 0.009 -1.681) 2.612 2.659 ( -2.277 -4.865 -0.235) 5.376 2.682 ( -1.726 1.456 -0.682) 2.359 2.685 ( -0.714 1.953 -0.054) 2.080 2.735 ( 0.335 1.644 -3.831) 4.182 2.812 ( -3.127 2.015 3.246) 4.937 2.828 ( -2.072 1.590 1.556) 3.041 3.014 ( 1.340 0.166 2.495) 2.837 3.064 ( 0.520 -0.045 -1.723) 1.801 3.101 ( 2.798 0.246 -0.305) 2.826 3.119 ( 1.687 -0.266 -1.242) 2.112 3.162 ( -2.820 2.384 2.569) 4.499 3.183 ( -2.246 2.272 0.768) 3.286 3.212 ( 0.430 1.562 -0.869) 1.839 3.216 ( 1.022 2.431 -0.065) 2.638 3.281 ( 1.335 2.368 1.311) 3.018 3.325 ( -1.551 1.616 -0.978) 2.444 3.372 ( -0.247 2.725 2.853) 3.953 3.396 ( -1.312 2.352 0.735) 2.792 3.404 ( 1.781 0.812 0.855) 2.136 3.457 ( -0.626 0.762 -1.250) 1.592 3.487 ( -0.082 -0.458 0.899) 1.012 3.512 ( -0.110 -0.748 -0.597) 0.964 3.528 ( 0.422 -3.848 -0.003) 3.871 3.531 ( -0.486 -0.892 -0.286) 1.055 3.574 ( 0.349 -1.607 1.828) 2.459 3.584 ( -0.012 -0.978 0.503) 1.100 3.610 ( 0.366 -0.942 -0.245) 1.040 3.627 ( 0.388 -0.451 2.202) 2.281 3.655 ( 2.909 0.299 -2.718) 3.993 3.690 ( 3.079 -0.556 -1.695) 3.558 3.751 ( -0.645 1.829 1.682) 2.568 3.797 ( -1.219 1.034 -0.286) 1.624 3.801 ( -2.691 0.217 -0.742) 2.800 3.823 ( -2.000 -2.733 -1.602) 3.746 3.940 ( 2.261 -1.279 0.035) 2.598 3.965 ( 2.717 -1.888 -2.394) 4.083 4.026 ( -0.170 -3.106 1.409) 3.415 4.039 ( 1.384 -3.385 0.883) 3.762 4.088 ( -1.594 2.064 -2.458) 3.583 4.099 ( -0.860 -2.063 -3.320) 4.002 4.241 ( -0.945 -4.138 0.260) 4.252 4.255 ( -1.354 -1.914 -0.816) 2.482 4.322 ( 1.318 -1.719 2.877) 3.601 4.352 ( 1.935 0.284 0.791) 2.110 4.433 ( -1.504 -4.541 3.729) 6.066 4.509 ( -2.811 -3.637 -2.611) 5.286 ======================= Grid point 72 (30/36) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -1.904 7.062 -0.084) 7.315 1.033 ( 1.904 7.062 -0.084) 7.315 1.144 ( -0.701 8.798 -0.129) 8.827 1.144 ( 0.701 8.798 -0.129) 8.827 1.163 ( -3.085 5.116 -2.758) 6.580 1.163 ( 3.085 5.116 -2.758) 6.580 1.256 ( -0.454 9.578 -0.066) 9.589 1.256 ( 0.454 9.578 -0.066) 9.589 1.397 ( -2.287 2.351 2.191) 3.945 1.397 ( 2.287 2.351 2.191) 3.945 1.440 ( -2.727 6.431 -0.732) 7.023 1.440 ( 2.727 6.431 -0.732) 7.023 1.483 ( -1.793 2.418 1.595) 3.407 1.483 ( 1.793 2.418 1.595) 3.407 1.548 ( -1.404 4.964 -0.806) 5.221 1.548 ( 1.404 4.964 -0.806) 5.221 1.635 ( -1.979 0.402 4.076) 4.549 1.635 ( 1.979 0.402 4.076) 4.549 1.713 ( -2.891 1.516 1.292) 3.511 1.713 ( 2.891 1.516 1.292) 3.511 1.878 ( -2.193 -0.045 -2.863) 3.606 1.878 ( 2.193 -0.045 -2.863) 3.606 1.919 ( -1.290 -0.371 -0.369) 1.392 1.919 ( 1.290 -0.371 -0.369) 1.392 2.071 ( -1.207 -2.023 -2.051) 3.123 2.071 ( 1.207 -2.023 -2.051) 3.123 2.227 ( -2.613 -7.202 -0.734) 7.697 2.227 ( 2.613 -7.202 -0.734) 7.697 2.334 ( -4.292 8.317 1.061) 9.419 2.334 ( 4.292 8.317 1.061) 9.419 2.370 ( -1.333 6.857 0.696) 7.020 2.370 ( 1.333 6.857 0.696) 7.020 2.454 ( -1.922 -2.107 1.136) 3.070 2.454 ( 1.922 -2.107 1.136) 3.070 2.512 ( -3.940 12.186 -1.813) 12.935 2.512 ( 3.940 12.186 -1.813) 12.935 2.600 ( -3.007 0.810 -0.652) 3.182 2.600 ( 3.007 0.810 -0.652) 3.182 2.637 ( -0.603 -2.989 -0.861) 3.168 2.637 ( 0.603 -2.989 -0.861) 3.168 2.730 ( -2.347 2.631 0.262) 3.536 2.730 ( 2.347 2.631 0.262) 3.536 2.790 ( -1.605 1.090 0.401) 1.981 2.790 ( 1.605 1.090 0.401) 1.981 3.055 ( -2.629 0.444 1.775) 3.203 3.055 ( 2.629 0.444 1.775) 3.203 3.104 ( -1.049 -0.451 -1.787) 2.121 3.104 ( 1.049 -0.451 -1.787) 2.121 3.162 ( -0.631 0.215 0.986) 1.190 3.162 ( 0.631 0.215 0.986) 1.190 3.228 ( -0.410 2.682 -0.114) 2.715 3.228 ( 0.410 2.682 -0.114) 2.715 3.308 ( -0.911 0.856 1.085) 1.656 3.308 ( 0.911 0.856 1.085) 1.656 3.368 ( -1.448 2.534 0.592) 2.978 3.368 ( 1.448 2.534 0.592) 2.978 3.433 ( -1.202 0.308 -0.889) 1.527 3.433 ( 1.202 0.308 -0.889) 1.527 3.505 ( -0.700 -0.125 -0.061) 0.714 3.505 ( 0.700 -0.125 -0.061) 0.714 3.529 ( -0.812 -3.064 0.389) 3.193 3.529 ( 0.812 -3.064 0.389) 3.193 3.581 ( -0.183 -0.701 2.062) 2.186 3.581 ( 0.183 -0.701 2.062) 2.186 3.621 ( -0.709 -0.813 0.743) 1.310 3.621 ( 0.709 -0.813 0.743) 1.310 3.708 ( -2.025 -0.680 -3.076) 3.745 3.708 ( 2.025 -0.680 -3.076) 3.745 3.762 ( -1.634 0.821 0.923) 2.048 3.762 ( 1.634 0.821 0.923) 2.048 3.786 ( -0.970 0.303 -0.904) 1.360 3.786 ( 0.970 0.303 -0.904) 1.360 3.986 ( -2.659 -3.058 0.580) 4.093 3.986 ( 2.659 -3.058 0.580) 4.093 4.023 ( -3.476 -1.604 -3.300) 5.054 4.023 ( 3.476 -1.604 -3.300) 5.054 4.089 ( -1.479 0.560 0.423) 1.637 4.089 ( 1.479 0.560 0.423) 1.637 4.235 ( -0.495 -3.355 -0.586) 3.442 4.235 ( 0.495 -3.355 -0.586) 3.442 4.353 ( -1.774 -2.092 4.003) 4.852 4.353 ( 1.774 -2.092 4.003) 4.852 4.447 ( -3.184 -2.416 -1.698) 4.343 4.447 ( 3.184 -2.416 -1.698) 4.343 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.000 6.865 3.544) 7.726 1.233 ( 0.000 7.301 0.559) 7.322 1.276 ( 0.000 7.598 -0.372) 7.607 1.303 ( 0.000 7.009 -3.051) 7.644 1.313 ( 0.000 1.757 3.105) 3.568 1.352 ( 0.000 2.472 1.316) 2.801 1.378 ( 0.000 1.577 3.461) 3.804 1.421 ( 0.000 4.182 -0.765) 4.252 1.421 ( 0.000 2.963 -2.793) 4.072 1.453 ( 0.000 7.294 -2.046) 7.576 1.485 ( 0.000 3.844 1.573) 4.153 1.540 ( 0.000 0.771 -1.021) 1.279 1.565 ( 0.000 2.904 -1.118) 3.111 1.583 ( 0.000 1.284 0.226) 1.303 1.637 ( 0.000 7.235 0.392) 7.246 1.673 ( 0.000 4.092 -0.914) 4.193 1.682 ( 0.000 -5.627 -0.566) 5.655 1.711 ( 0.000 -3.487 -1.902) 3.972 1.759 ( 0.000 4.013 0.365) 4.030 1.771 ( 0.000 4.260 -1.073) 4.393 1.823 ( 0.000 2.042 4.304) 4.764 1.853 ( 0.000 -3.310 -0.771) 3.398 1.893 ( 0.000 0.295 -1.778) 1.803 1.935 ( 0.000 3.411 -4.069) 5.310 1.966 ( 0.000 0.004 -0.426) 0.426 1.984 ( 0.000 0.420 0.008) 0.420 2.088 ( 0.000 -3.556 0.221) 3.563 2.113 ( 0.000 -4.791 -0.380) 4.806 2.189 ( 0.000 -1.657 3.932) 4.267 2.248 ( 0.000 -2.964 0.025) 2.964 2.419 ( 0.000 0.988 2.830) 2.998 2.448 ( 0.000 -6.200 5.245) 8.121 2.448 ( 0.000 -5.605 -0.317) 5.614 2.505 ( 0.000 -2.839 0.364) 2.862 2.543 ( 0.000 -2.673 -2.269) 3.506 2.544 ( 0.000 -5.969 -3.837) 7.096 2.588 ( 0.000 -2.296 0.942) 2.482 2.590 ( 0.000 -2.083 0.227) 2.096 2.649 ( 0.000 -1.899 -0.365) 1.934 2.688 ( 0.000 1.090 -2.789) 2.994 2.796 ( 0.000 7.978 2.075) 8.243 2.847 ( 0.000 12.394 -3.100) 12.776 2.902 ( 0.000 6.062 -0.974) 6.140 2.909 ( 0.000 7.357 -0.665) 7.387 3.016 ( 0.000 1.071 1.667) 1.981 3.036 ( 0.000 -0.791 -0.689) 1.049 3.138 ( 0.000 4.589 0.394) 4.606 3.154 ( 0.000 4.019 -1.297) 4.223 3.203 ( 0.000 -1.201 1.155) 1.666 3.221 ( 0.000 -0.013 -0.862) 0.862 3.278 ( 0.000 1.028 0.998) 1.433 3.289 ( 0.000 3.916 0.378) 3.934 3.359 ( 0.000 5.844 2.335) 6.293 3.369 ( 0.000 -0.443 2.107) 2.153 3.413 ( 0.000 0.271 2.914) 2.927 3.415 ( 0.000 2.527 0.144) 2.531 3.444 ( 0.000 1.235 -1.138) 1.679 3.445 ( 0.000 0.074 0.215) 0.228 3.476 ( 0.000 1.867 1.570) 2.439 3.494 ( 0.000 -1.629 -0.248) 1.648 3.528 ( 0.000 -0.597 0.220) 0.637 3.535 ( 0.000 0.147 0.905) 0.917 3.542 ( 0.000 1.135 -1.114) 1.590 3.565 ( 0.000 1.400 -1.020) 1.733 3.587 ( 0.000 -0.184 -0.203) 0.274 3.604 ( 0.000 -2.101 -2.787) 3.491 3.640 ( 0.000 -0.520 -0.576) 0.776 3.662 ( 0.000 1.279 -1.420) 1.911 3.752 ( 0.000 -1.620 4.167) 4.471 3.762 ( 0.000 -2.317 0.276) 2.333 3.778 ( 0.000 -2.606 -0.689) 2.695 3.851 ( 0.000 -0.446 -4.672) 4.694 3.882 ( 0.000 -3.301 0.578) 3.351 3.917 ( 0.000 -1.880 -2.416) 3.061 3.918 ( 0.000 -3.767 1.606) 4.095 3.946 ( 0.000 -4.370 -0.904) 4.463 4.057 ( 0.000 -2.689 0.666) 2.771 4.093 ( 0.000 -1.973 -3.059) 3.640 4.169 ( 0.000 -3.274 3.360) 4.691 4.226 ( 0.000 -3.330 -1.594) 3.691 4.314 ( 0.000 0.601 1.556) 1.667 4.339 ( 0.000 0.037 -0.624) 0.625 4.385 ( 0.000 -1.691 3.465) 3.856 4.446 ( 0.000 -3.907 -1.965) 4.373 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.25 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -1.013 6.652 1.828) 6.973 1.220 ( -2.597 7.421 -1.553) 8.014 1.260 ( -1.500 3.992 1.796) 4.627 1.280 ( 0.492 6.748 1.115) 6.857 1.305 ( -1.879 2.658 -1.711) 3.677 1.322 ( -2.325 5.181 -1.736) 5.938 1.375 ( 0.424 1.776 4.153) 4.537 1.407 ( 1.471 4.921 0.771) 5.193 1.448 ( -0.682 4.777 1.900) 5.186 1.474 ( 0.875 4.286 0.160) 4.378 1.500 ( -1.011 3.105 -0.989) 3.412 1.524 ( -1.885 0.784 -1.923) 2.804 1.561 ( 1.606 3.576 1.028) 4.052 1.583 ( 1.301 1.217 3.067) 3.547 1.627 ( -0.668 5.022 -1.005) 5.165 1.652 ( 0.448 1.394 0.653) 1.603 1.686 ( -0.123 0.735 -0.759) 1.064 1.711 ( -0.653 4.079 -1.992) 4.586 1.750 ( -0.708 3.173 -1.312) 3.506 1.794 ( 1.197 1.346 -0.748) 1.951 1.812 ( -1.075 1.869 -2.907) 3.620 1.834 ( -1.596 -2.307 -0.187) 2.811 1.879 ( -1.163 -2.593 -0.988) 3.008 1.913 ( -1.303 -0.717 -4.339) 4.586 2.016 ( 3.397 2.897 1.289) 4.647 2.030 ( 3.179 1.858 -1.007) 3.818 2.115 ( 3.427 -2.235 0.620) 4.138 2.149 ( 2.218 -3.416 -1.155) 4.234 2.206 ( 1.937 -4.378 2.985) 5.641 2.233 ( -0.704 -4.499 1.192) 4.707 2.373 ( -3.014 -7.986 4.762) 9.775 2.429 ( -4.381 -9.028 2.862) 10.435 2.479 ( 2.804 0.999 0.012) 2.977 2.497 ( 1.400 -0.653 1.593) 2.219 2.557 ( -0.257 0.273 -2.506) 2.534 2.564 ( 1.363 -1.410 -1.920) 2.744 2.604 ( 1.860 -1.824 0.472) 2.648 2.623 ( 2.353 -1.540 -1.462) 3.170 2.654 ( 1.328 -1.949 1.405) 2.746 2.699 ( 0.475 -2.869 -1.593) 3.315 2.810 ( 1.084 8.584 0.442) 8.663 2.842 ( -0.901 8.486 -1.945) 8.753 2.889 ( -1.116 8.333 -0.693) 8.436 2.895 ( -0.362 8.510 -1.569) 8.661 3.026 ( 0.933 1.251 0.997) 1.852 3.046 ( 0.857 -0.582 -1.096) 1.508 3.122 ( -1.825 2.126 0.572) 2.859 3.135 ( -1.987 2.307 -0.624) 3.108 3.191 ( -1.914 0.237 2.299) 3.001 3.231 ( -1.695 1.846 0.768) 2.621 3.234 ( 0.627 -0.243 -1.074) 1.267 3.257 ( -3.447 2.866 -2.347) 5.061 3.335 ( -0.024 3.219 2.501) 4.076 3.376 ( -0.898 3.530 0.165) 3.646 3.418 ( 0.065 1.576 2.912) 3.312 3.425 ( 0.116 1.940 1.325) 2.352 3.444 ( 0.223 0.525 0.816) 0.996 3.452 ( 0.630 -0.853 0.363) 1.121 3.481 ( 0.980 0.697 0.784) 1.435 3.484 ( -0.843 -0.486 -0.156) 0.985 3.514 ( -0.785 0.988 0.346) 1.308 3.532 ( -0.684 0.052 0.181) 0.710 3.550 ( 0.706 0.027 -1.273) 1.456 3.570 ( 0.093 0.088 -0.879) 0.888 3.602 ( 1.420 -0.100 0.588) 1.540 3.628 ( 0.784 -1.150 -0.339) 1.433 3.634 ( 0.802 -0.704 -1.690) 1.999 3.673 ( 0.523 -0.840 -2.756) 2.928 3.751 ( 0.147 -0.788 2.823) 2.934 3.757 ( -0.207 -2.006 1.298) 2.399 3.777 ( -0.309 -2.222 -0.422) 2.283 3.808 ( -2.515 -1.375 -1.955) 3.470 3.898 ( 0.804 -2.301 0.333) 2.460 3.924 ( 0.518 -3.874 -1.467) 4.174 3.947 ( 0.477 -3.184 -1.093) 3.400 3.960 ( 2.140 -4.235 -2.063) 5.174 4.064 ( 1.050 -1.857 0.860) 2.300 4.090 ( -0.045 -1.230 -2.016) 2.362 4.160 ( -0.706 -3.085 2.699) 4.159 4.206 ( -2.040 -3.217 -1.166) 3.984 4.320 ( 0.700 0.487 2.183) 2.343 4.354 ( 0.677 -0.357 0.086) 0.770 4.377 ( -0.013 -1.272 2.189) 2.532 4.436 ( -1.127 -3.271 -2.102) 4.048 ======================= Grid point 77 (33/36) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -1.471 6.234 -0.262) 6.410 1.174 ( 1.471 6.234 -0.262) 6.410 1.257 ( -1.381 4.358 -1.170) 4.719 1.257 ( 1.381 4.358 -1.170) 4.719 1.300 ( -1.265 5.835 1.245) 6.099 1.300 ( 1.265 5.835 1.245) 6.099 1.402 ( -2.269 2.529 3.482) 4.866 1.402 ( 2.269 2.529 3.482) 4.866 1.451 ( -2.262 4.450 -0.448) 5.011 1.451 ( 2.262 4.450 -0.448) 5.011 1.496 ( -1.140 2.182 0.179) 2.469 1.496 ( 1.140 2.182 0.179) 2.469 1.606 ( -1.725 2.031 2.022) 3.345 1.606 ( 1.725 2.031 2.022) 3.345 1.633 ( -2.848 4.353 1.551) 5.428 1.633 ( 2.848 4.353 1.551) 5.428 1.690 ( -1.062 5.454 -0.789) 5.613 1.690 ( 1.062 5.454 -0.789) 5.613 1.765 ( -2.138 2.850 -1.889) 4.033 1.765 ( 2.138 2.850 -1.889) 4.033 1.832 ( -0.659 -2.605 -5.416) 6.046 1.832 ( 0.659 -2.605 -5.416) 6.046 1.865 ( -2.317 -2.510 -2.999) 4.545 1.865 ( 2.317 -2.510 -2.999) 4.545 2.072 ( -0.515 2.266 1.275) 2.651 2.072 ( 0.515 2.266 1.275) 2.651 2.144 ( -0.915 0.702 0.011) 1.153 2.144 ( 0.915 0.702 0.011) 1.153 2.253 ( -1.102 -8.483 1.807) 8.743 2.253 ( 1.102 -8.483 1.807) 8.743 2.347 ( -2.467 -8.600 3.923) 9.769 2.347 ( 2.467 -8.600 3.923) 9.769 2.509 ( -1.859 0.767 1.057) 2.272 2.509 ( 1.859 0.767 1.057) 2.272 2.564 ( -1.463 0.398 -2.277) 2.736 2.564 ( 1.463 0.398 -2.277) 2.736 2.644 ( -1.307 -0.585 0.324) 1.469 2.644 ( 1.307 -0.585 0.324) 1.469 2.684 ( -2.262 -2.855 -0.122) 3.644 2.684 ( 2.262 -2.855 -0.122) 3.644 2.823 ( -0.710 4.696 -0.657) 4.794 2.823 ( 0.710 4.696 -0.657) 4.794 2.888 ( -0.671 12.630 -1.304) 12.715 2.888 ( 0.671 12.630 -1.304) 12.715 3.058 ( -2.432 0.312 0.928) 2.622 3.058 ( 2.432 0.312 0.928) 2.622 3.087 ( -2.254 -0.585 -1.126) 2.587 3.087 ( 2.254 -0.585 -1.126) 2.587 3.188 ( -2.051 2.769 0.517) 3.484 3.188 ( 2.051 2.769 0.517) 3.484 3.237 ( -0.271 -0.398 -1.110) 1.209 3.237 ( 0.271 -0.398 -1.110) 1.209 3.354 ( -1.520 3.655 0.510) 3.992 3.354 ( 1.520 3.655 0.510) 3.992 3.419 ( -0.718 2.325 2.873) 3.765 3.419 ( 0.718 2.325 2.873) 3.765 3.447 ( -0.105 0.447 -0.071) 0.464 3.447 ( 0.105 0.447 -0.071) 0.464 3.489 ( -0.884 -0.880 0.610) 1.389 3.489 ( 0.884 -0.880 0.610) 1.389 3.515 ( -0.937 0.635 0.265) 1.163 3.515 ( 0.937 0.635 0.265) 1.163 3.564 ( -0.625 -0.472 -1.013) 1.280 3.564 ( 0.625 -0.472 -1.013) 1.280 3.620 ( -0.605 0.159 0.966) 1.151 3.620 ( 0.605 0.159 0.966) 1.151 3.666 ( -1.320 -2.261 -2.588) 3.681 3.666 ( 1.320 -2.261 -2.588) 3.681 3.760 ( -0.259 -0.746 1.335) 1.551 3.760 ( 0.259 -0.746 1.335) 1.551 3.773 ( -0.920 -1.628 -0.426) 1.918 3.773 ( 0.920 -1.628 -0.426) 1.918 3.916 ( -1.050 -3.385 0.403) 3.567 3.916 ( 1.050 -3.385 0.403) 3.567 3.966 ( -1.072 -3.809 -3.177) 5.074 3.966 ( 1.072 -3.809 -3.177) 5.074 4.090 ( -0.784 -0.855 0.340) 1.209 4.090 ( 0.784 -0.855 0.340) 1.209 4.164 ( -1.737 -3.174 0.376) 3.638 4.164 ( 1.737 -3.174 0.376) 3.638 4.339 ( -1.290 0.058 2.892) 3.167 4.339 ( 1.290 0.058 2.892) 3.167 4.406 ( -2.032 -1.929 -1.745) 3.301 4.406 ( 2.032 -1.929 -1.745) 3.301 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 0.000 3.042 2.646) 4.032 1.341 ( 0.000 -0.030 -1.583) 1.584 1.345 ( 0.000 -0.627 0.950) 1.138 1.361 ( 0.000 -0.805 0.046) 0.806 1.379 ( 0.000 5.985 1.123) 6.089 1.389 ( 0.000 3.507 2.268) 4.176 1.410 ( 0.000 4.049 1.307) 4.254 1.472 ( 0.000 1.397 -1.452) 2.015 1.490 ( 0.000 1.059 -1.366) 1.729 1.509 ( 0.000 -3.113 -3.001) 4.324 1.530 ( 0.000 -1.022 2.422) 2.629 1.570 ( 0.000 0.588 1.375) 1.495 1.583 ( 0.000 -0.145 -0.195) 0.243 1.596 ( 0.000 -0.276 -4.569) 4.578 1.622 ( 0.000 1.292 0.035) 1.293 1.626 ( 0.000 -1.578 0.151) 1.585 1.678 ( 0.000 -2.821 -2.607) 3.841 1.691 ( 0.000 -1.817 -2.621) 3.189 1.832 ( 0.000 1.239 1.018) 1.603 1.832 ( 0.000 1.905 2.678) 3.287 1.865 ( 0.000 3.917 1.071) 4.061 1.877 ( 0.000 3.623 -0.434) 3.649 2.007 ( 0.000 7.879 0.715) 7.911 2.007 ( 0.000 7.326 0.200) 7.328 2.049 ( 0.000 4.953 -0.492) 4.977 2.051 ( 0.000 6.086 -0.045) 6.086 2.100 ( 0.000 2.982 1.645) 3.406 2.126 ( 0.000 2.293 -0.417) 2.330 2.203 ( 0.000 -1.325 2.029) 2.423 2.232 ( 0.000 -4.100 -0.575) 4.140 2.244 ( 0.000 -6.292 2.850) 6.907 2.267 ( 0.000 -6.385 1.385) 6.534 2.329 ( 0.000 -7.967 -3.590) 8.739 2.339 ( 0.000 -6.911 -2.955) 7.516 2.450 ( 0.000 -4.251 0.762) 4.319 2.457 ( 0.000 -3.829 -0.074) 3.830 2.489 ( 0.000 -2.869 0.205) 2.876 2.513 ( 0.000 -4.341 -0.923) 4.438 2.624 ( 0.000 -1.937 -0.373) 1.973 2.634 ( 0.000 -3.337 -1.418) 3.626 2.975 ( 0.000 7.937 3.629) 8.728 3.028 ( 0.000 0.085 0.111) 0.140 3.036 ( 0.000 1.032 0.476) 1.136 3.058 ( 0.000 7.240 -1.401) 7.374 3.110 ( 0.000 1.237 1.916) 2.280 3.113 ( 0.000 10.583 1.437) 10.680 3.144 ( 0.000 3.993 -1.200) 4.169 3.156 ( 0.000 -1.163 -0.783) 1.402 3.283 ( 0.000 1.631 -1.733) 2.380 3.293 ( 0.000 4.358 -0.155) 4.361 3.296 ( 0.000 5.402 -0.388) 5.416 3.304 ( 0.000 -2.911 -1.988) 3.526 3.333 ( 0.000 -2.460 0.342) 2.483 3.374 ( 0.000 -4.242 -1.638) 4.547 3.414 ( 0.000 -1.669 1.963) 2.576 3.445 ( 0.000 -2.733 0.952) 2.894 3.465 ( 0.000 0.023 -0.919) 0.920 3.470 ( 0.000 -1.512 0.030) 1.512 3.471 ( 0.000 2.221 0.519) 2.281 3.483 ( 0.000 1.408 -0.365) 1.454 3.545 ( 0.000 1.796 1.648) 2.438 3.560 ( 0.000 0.382 -0.681) 0.781 3.566 ( 0.000 2.977 1.936) 3.551 3.583 ( 0.000 -0.093 0.377) 0.389 3.583 ( 0.000 -0.424 0.443) 0.613 3.603 ( 0.000 2.274 0.450) 2.318 3.620 ( 0.000 -1.541 1.489) 2.142 3.667 ( 0.000 -1.639 -2.126) 2.684 3.733 ( 0.000 1.034 2.192) 2.423 3.747 ( 0.000 1.341 -1.303) 1.870 3.761 ( 0.000 2.245 0.379) 2.277 3.805 ( 0.000 -3.397 -0.643) 3.457 3.809 ( 0.000 -3.742 -2.384) 4.437 3.836 ( 0.000 -4.263 -3.019) 5.224 3.864 ( 0.000 -1.499 1.030) 1.819 3.876 ( 0.000 -2.756 -0.139) 2.760 4.025 ( 0.000 -0.018 0.878) 0.878 4.049 ( 0.000 -1.958 -1.594) 2.525 4.123 ( 0.000 -0.687 2.313) 2.413 4.152 ( 0.000 -3.144 0.017) 3.144 4.321 ( 0.000 0.314 0.317) 0.446 4.331 ( 0.000 -0.588 -0.496) 0.769 4.369 ( 0.000 -0.018 0.834) 0.834 4.386 ( 0.000 -1.807 -0.615) 1.909 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.25 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -0.296 4.264 2.210) 4.812 1.309 ( -2.090 1.530 1.194) 2.852 1.333 ( -0.732 0.819 2.859) 3.063 1.348 ( -1.025 3.928 -0.246) 4.067 1.374 ( -1.085 2.274 -0.799) 2.644 1.386 ( -0.273 2.200 1.745) 2.821 1.409 ( 0.219 0.244 -0.395) 0.514 1.447 ( -2.090 -0.885 -0.049) 2.270 1.493 ( -0.772 0.711 -0.089) 1.053 1.508 ( 0.416 -1.412 -1.562) 2.146 1.517 ( -0.683 -0.190 -2.509) 2.607 1.557 ( -0.567 -0.630 -1.770) 1.962 1.600 ( 1.646 1.961 1.800) 3.129 1.619 ( 1.807 2.028 -0.136) 2.720 1.635 ( 0.378 0.337 -1.810) 1.880 1.645 ( 2.938 0.034 -2.565) 3.900 1.682 ( 0.585 -2.249 -0.708) 2.429 1.704 ( 1.365 -3.140 -2.895) 4.484 1.840 ( -1.039 2.905 2.022) 3.688 1.856 ( -0.800 2.699 1.755) 3.318 1.863 ( -0.095 3.053 0.839) 3.167 1.885 ( 1.720 0.607 0.255) 1.842 1.924 ( -3.372 8.277 -0.477) 8.951 1.953 ( -1.726 6.230 -1.768) 6.703 2.062 ( -2.049 2.148 1.440) 3.300 2.091 ( 0.379 -3.905 4.484) 5.958 2.095 ( -1.911 1.171 -0.371) 2.272 2.149 ( 3.460 0.655 -0.395) 3.544 2.181 ( -0.737 -2.562 1.391) 3.007 2.199 ( -1.069 -3.788 -0.327) 3.949 2.232 ( 0.272 2.051 1.422) 2.511 2.252 ( -0.930 -0.179 0.329) 1.003 2.405 ( 5.062 -4.642 -0.611) 6.895 2.432 ( 6.446 -5.230 -2.157) 8.576 2.490 ( 3.404 -4.248 -0.729) 5.493 2.497 ( 2.915 -3.800 -1.031) 4.899 2.511 ( 2.915 -3.422 -0.118) 4.497 2.529 ( 1.539 -4.512 -1.535) 5.009 2.598 ( -2.113 -2.339 0.549) 3.199 2.616 ( -1.825 -3.959 -1.354) 4.565 2.962 ( -1.989 5.417 2.548) 6.308 2.985 ( -3.447 4.965 1.856) 6.323 3.022 ( -0.563 -0.877 1.235) 1.616 3.068 ( -1.406 3.100 -0.403) 3.428 3.090 ( -0.470 1.418 0.788) 1.689 3.103 ( -0.864 5.505 -2.306) 6.031 3.141 ( 0.869 6.304 0.635) 6.396 3.154 ( -1.202 1.353 -0.620) 1.913 3.246 ( -2.390 1.066 1.042) 2.817 3.278 ( -0.241 2.394 -2.321) 3.343 3.281 ( -2.050 4.839 0.022) 5.255 3.303 ( -0.758 1.536 -2.172) 2.765 3.354 ( 1.920 -1.589 0.676) 2.583 3.388 ( 1.199 -2.321 -1.189) 2.870 3.415 ( 0.192 -3.320 0.106) 3.327 3.437 ( -0.205 -3.055 -1.064) 3.242 3.457 ( -0.398 1.705 1.666) 2.417 3.472 ( -0.181 1.527 0.784) 1.726 3.478 ( 0.378 0.625 0.212) 0.761 3.486 ( -0.463 1.035 -0.374) 1.194 3.541 ( -0.306 1.448 1.719) 2.268 3.550 ( -0.748 1.140 -0.071) 1.365 3.564 ( -0.449 2.176 0.678) 2.323 3.576 ( -0.481 0.261 0.447) 0.707 3.594 ( 0.603 -0.279 1.012) 1.211 3.601 ( 0.448 -0.820 0.640) 1.133 3.622 ( 0.274 -1.563 1.076) 1.917 3.652 ( -1.200 -2.250 -1.503) 2.960 3.736 ( 0.109 1.612 0.011) 1.616 3.743 ( 0.074 0.607 -0.578) 0.841 3.767 ( -0.976 0.396 0.311) 1.098 3.779 ( 0.038 0.376 -1.112) 1.174 3.825 ( 0.360 -4.712 -0.416) 4.744 3.844 ( 1.383 -3.112 -1.215) 3.615 3.869 ( -0.164 -2.800 0.419) 2.836 3.886 ( 0.553 -3.336 -1.553) 3.721 4.045 ( 2.006 0.224 0.603) 2.106 4.061 ( 1.187 -1.190 -1.140) 2.031 4.116 ( -0.753 -0.903 1.750) 2.109 4.137 ( -1.480 -2.769 0.045) 3.139 4.329 ( 0.781 0.500 0.584) 1.096 4.343 ( 1.073 -0.717 -0.612) 1.428 4.363 ( -0.525 0.038 0.932) 1.071 4.382 ( -0.463 -1.796 -0.699) 1.982 ======================= Grid point 82 (36/36) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -0.200 4.500 2.075) 4.960 1.284 ( 0.200 4.500 2.075) 4.960 1.344 ( -1.191 2.074 0.764) 2.510 1.344 ( 1.191 2.074 0.764) 2.510 1.358 ( -1.593 1.164 1.049) 2.235 1.358 ( 1.593 1.164 1.049) 2.235 1.420 ( -0.692 -1.090 0.573) 1.412 1.420 ( 0.692 -1.090 0.573) 1.412 1.496 ( -0.777 1.634 -1.615) 2.425 1.496 ( 0.777 1.634 -1.615) 2.425 1.537 ( -1.647 -1.214 -3.554) 4.100 1.537 ( 1.647 -1.214 -3.554) 4.100 1.616 ( -0.480 2.646 1.204) 2.947 1.616 ( 0.480 2.646 1.204) 2.947 1.666 ( -0.822 -1.982 -2.476) 3.276 1.666 ( 0.822 -1.982 -2.476) 3.276 1.744 ( -3.789 2.413 0.040) 4.492 1.744 ( 3.789 2.413 0.040) 4.492 1.777 ( -3.465 -1.424 -1.278) 3.958 1.777 ( 3.465 -1.424 -1.278) 3.958 1.890 ( -0.934 5.202 1.978) 5.643 1.890 ( 0.934 5.202 1.978) 5.643 1.935 ( -1.492 6.549 -1.500) 6.882 1.935 ( 1.492 6.549 -1.500) 6.882 2.048 ( -1.452 -3.378 2.628) 4.519 2.048 ( 1.452 -3.378 2.628) 4.519 2.121 ( -2.855 -8.493 2.699) 9.358 2.121 ( 2.855 -8.493 2.699) 9.358 2.220 ( -1.758 3.451 0.272) 3.883 2.220 ( 1.758 3.451 0.272) 3.883 2.225 ( -1.722 2.408 -0.196) 2.967 2.225 ( 1.722 2.408 -0.196) 2.967 2.484 ( -3.222 -1.109 -0.520) 3.446 2.484 ( 3.222 -1.109 -0.520) 3.446 2.517 ( -1.606 -3.119 -2.951) 4.585 2.517 ( 1.606 -3.119 -2.951) 4.585 2.570 ( -1.657 -4.332 0.032) 4.638 2.570 ( 1.657 -4.332 0.032) 4.638 2.576 ( -2.328 -5.372 -0.561) 5.882 2.576 ( 2.328 -5.372 -0.561) 5.882 2.937 ( -0.734 5.074 2.211) 5.583 2.937 ( 0.734 5.074 2.211) 5.583 3.021 ( -1.627 -3.144 1.391) 3.803 3.021 ( 1.627 -3.144 1.391) 3.803 3.106 ( -1.549 5.783 -1.091) 6.085 3.106 ( 1.549 5.783 -1.091) 6.085 3.136 ( -0.668 3.075 -1.058) 3.320 3.136 ( 0.668 3.075 -1.058) 3.320 3.240 ( -1.587 4.426 1.227) 4.860 3.240 ( 1.587 4.426 1.227) 4.860 3.284 ( -0.905 2.123 -2.401) 3.330 3.284 ( 0.905 2.123 -2.401) 3.330 3.391 ( -1.525 -0.791 0.647) 1.835 3.391 ( 1.525 -0.791 0.647) 1.835 3.431 ( -1.084 -3.667 -0.785) 3.903 3.431 ( 1.084 -3.667 -0.785) 3.903 3.463 ( -0.910 1.182 0.552) 1.591 3.463 ( 0.910 1.182 0.552) 1.591 3.470 ( -0.379 1.418 0.080) 1.470 3.470 ( 0.379 1.418 0.080) 1.470 3.540 ( -0.604 2.013 0.733) 2.226 3.540 ( 0.604 2.013 0.733) 2.226 3.565 ( -0.619 0.753 0.391) 1.051 3.565 ( 0.619 0.753 0.391) 1.051 3.605 ( -0.299 -1.377 1.008) 1.733 3.605 ( 0.299 -1.377 1.008) 1.733 3.632 ( -0.959 -2.183 0.097) 2.386 3.632 ( 0.959 -2.183 0.097) 2.386 3.739 ( -0.477 0.692 0.176) 0.859 3.739 ( 0.477 0.692 0.176) 0.859 3.768 ( -1.022 0.328 -1.595) 1.922 3.768 ( 1.022 0.328 -1.595) 1.922 3.844 ( -1.258 -2.398 1.059) 2.908 3.844 ( 1.258 -2.398 1.059) 2.908 3.880 ( -1.045 -4.106 -1.732) 4.577 3.880 ( 1.045 -4.106 -1.732) 4.577 4.079 ( -0.340 0.338 -0.160) 0.506 4.079 ( 0.340 0.338 -0.160) 0.506 4.107 ( -0.846 -2.253 0.603) 2.481 4.107 ( 0.846 -2.253 0.603) 2.481 4.345 ( -0.866 0.632 0.730) 1.297 4.345 ( 0.866 0.632 0.730) 1.297 4.368 ( -1.022 -1.551 -0.561) 1.940 4.368 ( 1.022 -1.551 -0.561) 1.940 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/11088 10.0 169.038 246.841 179.029 0.000 0.000 0.000 3/11088 20.0 25.498 59.235 34.930 0.000 0.000 0.000 3/11088 30.0 10.027 25.826 13.815 0.000 0.000 0.000 3/11088 40.0 5.858 15.610 7.880 0.000 0.000 0.000 3/11088 50.0 4.121 11.161 5.415 0.000 0.000 0.000 3/11088 60.0 3.198 8.743 4.125 0.000 0.000 0.000 3/11088 70.0 2.629 7.227 3.343 0.000 0.000 0.000 3/11088 80.0 2.241 6.185 2.819 0.000 0.000 0.000 3/11088 90.0 1.958 5.419 2.443 0.000 0.000 0.000 3/11088 100.0 1.742 4.831 2.159 0.000 0.000 0.000 3/11088 110.0 1.570 4.363 1.937 0.000 0.000 0.000 3/11088 120.0 1.431 3.980 1.758 0.000 0.000 0.000 3/11088 130.0 1.315 3.662 1.611 0.000 0.000 0.000 3/11088 140.0 1.217 3.392 1.487 0.000 0.000 0.000 3/11088 150.0 1.133 3.160 1.381 0.000 0.000 0.000 3/11088 160.0 1.060 2.958 1.290 0.000 0.000 0.000 3/11088 170.0 0.996 2.781 1.210 0.000 0.000 0.000 3/11088 180.0 0.940 2.624 1.140 0.000 0.000 0.000 3/11088 190.0 0.890 2.485 1.078 0.000 0.000 0.000 3/11088 200.0 0.844 2.359 1.022 0.000 0.000 0.000 3/11088 210.0 0.804 2.246 0.972 0.000 0.000 0.000 3/11088 220.0 0.767 2.144 0.927 0.000 0.000 0.000 3/11088 230.0 0.733 2.050 0.885 0.000 0.000 0.000 3/11088 240.0 0.702 1.964 0.848 0.000 0.000 0.000 3/11088 250.0 0.674 1.885 0.813 0.000 0.000 0.000 3/11088 260.0 0.648 1.813 0.781 0.000 0.000 0.000 3/11088 270.0 0.624 1.746 0.752 0.000 0.000 0.000 3/11088 280.0 0.602 1.683 0.725 0.000 0.000 0.000 3/11088 290.0 0.581 1.625 0.699 0.000 0.000 0.000 3/11088 300.0 0.561 1.571 0.676 0.000 0.000 0.000 3/11088 310.0 0.543 1.520 0.654 0.000 0.000 0.000 3/11088 320.0 0.526 1.473 0.633 0.000 0.000 0.000 3/11088 330.0 0.510 1.428 0.614 0.000 0.000 0.000 3/11088 340.0 0.495 1.386 0.595 0.000 0.000 0.000 3/11088 350.0 0.481 1.347 0.578 0.000 0.000 0.000 3/11088 360.0 0.468 1.309 0.562 0.000 0.000 0.000 3/11088 370.0 0.455 1.274 0.547 0.000 0.000 0.000 3/11088 380.0 0.443 1.241 0.532 0.000 0.000 0.000 3/11088 390.0 0.432 1.209 0.519 0.000 0.000 0.000 3/11088 400.0 0.421 1.179 0.505 0.000 0.000 0.000 3/11088 410.0 0.411 1.150 0.493 0.000 0.000 0.000 3/11088 420.0 0.401 1.123 0.481 0.000 0.000 0.000 3/11088 430.0 0.392 1.097 0.470 0.000 0.000 0.000 3/11088 440.0 0.383 1.072 0.459 0.000 0.000 0.000 3/11088 450.0 0.374 1.048 0.449 0.000 0.000 0.000 3/11088 460.0 0.366 1.025 0.439 0.000 0.000 0.000 3/11088 470.0 0.358 1.004 0.430 0.000 0.000 0.000 3/11088 480.0 0.351 0.983 0.421 0.000 0.000 0.000 3/11088 490.0 0.344 0.963 0.412 0.000 0.000 0.000 3/11088 500.0 0.337 0.944 0.404 0.000 0.000 0.000 3/11088 510.0 0.330 0.925 0.396 0.000 0.000 0.000 3/11088 520.0 0.324 0.907 0.388 0.000 0.000 0.000 3/11088 530.0 0.318 0.890 0.381 0.000 0.000 0.000 3/11088 540.0 0.312 0.874 0.374 0.000 0.000 0.000 3/11088 550.0 0.306 0.858 0.367 0.000 0.000 0.000 3/11088 560.0 0.301 0.843 0.361 0.000 0.000 0.000 3/11088 570.0 0.295 0.828 0.354 0.000 0.000 0.000 3/11088 580.0 0.290 0.814 0.348 0.000 0.000 0.000 3/11088 590.0 0.285 0.800 0.342 0.000 0.000 0.000 3/11088 600.0 0.281 0.787 0.337 0.000 0.000 0.000 3/11088 610.0 0.276 0.774 0.331 0.000 0.000 0.000 3/11088 620.0 0.272 0.761 0.326 0.000 0.000 0.000 3/11088 630.0 0.267 0.749 0.321 0.000 0.000 0.000 3/11088 640.0 0.263 0.738 0.316 0.000 0.000 0.000 3/11088 650.0 0.259 0.726 0.311 0.000 0.000 0.000 3/11088 660.0 0.255 0.715 0.306 0.000 0.000 0.000 3/11088 670.0 0.251 0.705 0.301 0.000 0.000 0.000 3/11088 680.0 0.248 0.694 0.297 0.000 0.000 0.000 3/11088 690.0 0.244 0.684 0.293 0.000 0.000 0.000 3/11088 700.0 0.241 0.675 0.288 0.000 0.000 0.000 3/11088 710.0 0.237 0.665 0.284 0.000 0.000 0.000 3/11088 720.0 0.234 0.656 0.280 0.000 0.000 0.000 3/11088 730.0 0.231 0.647 0.277 0.000 0.000 0.000 3/11088 740.0 0.228 0.638 0.273 0.000 0.000 0.000 3/11088 750.0 0.225 0.630 0.269 0.000 0.000 0.000 3/11088 760.0 0.222 0.622 0.266 0.000 0.000 0.000 3/11088 770.0 0.219 0.614 0.262 0.000 0.000 0.000 3/11088 780.0 0.216 0.606 0.259 0.000 0.000 0.000 3/11088 790.0 0.213 0.598 0.256 0.000 0.000 0.000 3/11088 800.0 0.211 0.591 0.252 0.000 0.000 0.000 3/11088 810.0 0.208 0.583 0.249 0.000 0.000 0.000 3/11088 820.0 0.206 0.576 0.246 0.000 0.000 0.000 3/11088 830.0 0.203 0.569 0.243 0.000 0.000 0.000 3/11088 840.0 0.201 0.563 0.240 0.000 0.000 0.000 3/11088 850.0 0.198 0.556 0.238 0.000 0.000 0.000 3/11088 860.0 0.196 0.549 0.235 0.000 0.000 0.000 3/11088 870.0 0.194 0.543 0.232 0.000 0.000 0.000 3/11088 880.0 0.192 0.537 0.229 0.000 0.000 0.000 3/11088 890.0 0.189 0.531 0.227 0.000 0.000 0.000 3/11088 900.0 0.187 0.525 0.224 0.000 0.000 0.000 3/11088 910.0 0.185 0.519 0.222 0.000 0.000 0.000 3/11088 920.0 0.183 0.514 0.219 0.000 0.000 0.000 3/11088 930.0 0.181 0.508 0.217 0.000 0.000 0.000 3/11088 940.0 0.179 0.503 0.215 0.000 0.000 0.000 3/11088 950.0 0.177 0.498 0.213 0.000 0.000 0.000 3/11088 960.0 0.176 0.492 0.210 0.000 0.000 0.000 3/11088 970.0 0.174 0.487 0.208 0.000 0.000 0.000 3/11088 980.0 0.172 0.482 0.206 0.000 0.000 0.000 3/11088 990.0 0.170 0.477 0.204 0.000 0.000 0.000 3/11088 1000.0 0.169 0.473 0.202 0.000 0.000 0.000 3/11088 Thermal conductivity related properties were written into "kappa-m4113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:13:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|