----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:15:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 21.680418690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.053020680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.196251410000000 Atomic positions (fractional): *1 Se 0.56974031661335 0.25000000000000 0.94768349404366 78.960 2 Se 0.43025968338665 0.75000000000000 0.05231650595634 78.960 3 Se 0.93025968338665 0.75000000000000 0.44768349404366 78.960 4 Se 0.06974031661335 0.25000000000000 0.55231650595634 78.960 *5 Se 0.95398721867867 0.75000000000000 0.76529483374516 78.960 6 Se 0.04601278132133 0.25000000000000 0.23470516625484 78.960 7 Se 0.54601278132133 0.25000000000000 0.26529483374516 78.960 8 Se 0.45398721867867 0.75000000000000 0.73470516625484 78.960 *9 Se 0.82742247499593 0.25000000000000 0.95348544808639 78.960 10 Se 0.17257752500407 0.75000000000000 0.04651455191361 78.960 11 Se 0.67257752500407 0.75000000000000 0.45348544808639 78.960 12 Se 0.32742247499593 0.25000000000000 0.54651455191361 78.960 *13 Se 0.68548380286391 0.75000000000000 0.12910231674022 78.960 14 Se 0.31451619713609 0.25000000000000 0.87089768325978 78.960 15 Se 0.81451619713609 0.25000000000000 0.62910231674022 78.960 16 Se 0.18548380286391 0.75000000000000 0.37089768325978 78.960 *17 Se 0.19822281284811 0.75000000000000 0.69203081957855 78.960 18 Se 0.80177718715189 0.25000000000000 0.30796918042145 78.960 19 Se 0.30177718715189 0.25000000000000 0.19203081957855 78.960 20 Se 0.69822281284811 0.75000000000000 0.80796918042145 78.960 *21 Cs 0.09290864738405 0.25000000000000 0.84961460806704 132.905 22 Cs 0.90709135261595 0.75000000000000 0.15038539193296 132.905 23 Cs 0.40709135261595 0.75000000000000 0.34961460806704 132.905 24 Cs 0.59290864738405 0.25000000000000 0.65038539193296 132.905 *25 Er 0.82655242703377 0.75000000000000 0.79975005836936 167.259 26 Er 0.17344757296623 0.25000000000000 0.20024994163064 167.259 27 Er 0.67344757296623 0.25000000000000 0.29975005836936 167.259 28 Er 0.32655242703377 0.75000000000000 0.70024994163064 167.259 *29 Er 0.69908028247886 0.25000000000000 0.96058994481547 167.259 30 Er 0.30091971752114 0.75000000000000 0.03941005518453 167.259 31 Er 0.80091971752114 0.75000000000000 0.46058994481547 167.259 32 Er 0.19908028247886 0.25000000000000 0.53941005518453 167.259 *33 Er 0.05393871232811 0.75000000000000 0.39168608772178 167.259 34 Er 0.94606128767189 0.25000000000000 0.60831391227822 167.259 35 Er 0.44606128767189 0.25000000000000 0.89168608772178 167.259 36 Er 0.55393871232811 0.75000000000000 0.10831391227822 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 21.680418690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.053020680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.196251410000000 Atomic positions (fractional): *1 Se 0.56974031661335 0.25000000000000 0.94768349404366 78.960 > 1 2 Se 0.43025968338665 0.75000000000000 0.05231650595634 78.960 > 2 3 Se 0.93025968338665 0.75000000000000 0.44768349404366 78.960 > 3 4 Se 0.06974031661335 0.25000000000000 0.55231650595634 78.960 > 4 *5 Se 0.95398721867867 0.75000000000000 0.76529483374516 78.960 > 5 6 Se 0.04601278132133 0.25000000000000 0.23470516625484 78.960 > 6 7 Se 0.54601278132133 0.25000000000000 0.26529483374516 78.960 > 7 8 Se 0.45398721867867 0.75000000000000 0.73470516625484 78.960 > 8 *9 Se 0.82742247499593 0.25000000000000 0.95348544808639 78.960 > 9 10 Se 0.17257752500407 0.75000000000000 0.04651455191361 78.960 > 10 11 Se 0.67257752500407 0.75000000000000 0.45348544808639 78.960 > 11 12 Se 0.32742247499593 0.25000000000000 0.54651455191361 78.960 > 12 *13 Se 0.68548380286391 0.75000000000000 0.12910231674022 78.960 > 13 14 Se 0.31451619713609 0.25000000000000 0.87089768325978 78.960 > 14 15 Se 0.81451619713609 0.25000000000000 0.62910231674022 78.960 > 15 16 Se 0.18548380286391 0.75000000000000 0.37089768325978 78.960 > 16 *17 Se 0.19822281284811 0.75000000000000 0.69203081957855 78.960 > 17 18 Se 0.80177718715189 0.25000000000000 0.30796918042145 78.960 > 18 19 Se 0.30177718715189 0.25000000000000 0.19203081957855 78.960 > 19 20 Se 0.69822281284811 0.75000000000000 0.80796918042145 78.960 > 20 *21 Cs 0.09290864738405 0.25000000000000 0.84961460806704 132.905 > 21 22 Cs 0.90709135261595 0.75000000000000 0.15038539193296 132.905 > 22 23 Cs 0.40709135261595 0.75000000000000 0.34961460806704 132.905 > 23 24 Cs 0.59290864738405 0.25000000000000 0.65038539193296 132.905 > 24 *25 Er 0.82655242703377 0.75000000000000 0.79975005836936 167.259 > 25 26 Er 0.17344757296623 0.25000000000000 0.20024994163064 167.259 > 26 27 Er 0.67344757296623 0.25000000000000 0.29975005836936 167.259 > 27 28 Er 0.32655242703377 0.75000000000000 0.70024994163064 167.259 > 28 *29 Er 0.69908028247886 0.25000000000000 0.96058994481547 167.259 > 29 30 Er 0.30091971752114 0.75000000000000 0.03941005518453 167.259 > 30 31 Er 0.80091971752114 0.75000000000000 0.46058994481547 167.259 > 31 32 Er 0.19908028247886 0.25000000000000 0.53941005518453 167.259 > 32 *33 Er 0.05393871232811 0.75000000000000 0.39168608772178 167.259 > 33 34 Er 0.94606128767189 0.25000000000000 0.60831391227822 167.259 > 34 35 Er 0.44606128767189 0.25000000000000 0.89168608772178 167.259 > 35 36 Er 0.55393871232811 0.75000000000000 0.10831391227822 167.259 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.680418690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.212082720000005 0.000000000000000 c 0.000000000000000 0.000000000000000 12.196251410000000 Atomic positions (fractional): *1 Se 0.56974031661335 0.06250000000000 0.94768349404366 78.960 > 1 2 Se 0.56974031661335 0.31250000000000 0.94768349404366 78.960 > 1 3 Se 0.56974031661335 0.56250000000000 0.94768349404366 78.960 > 1 4 Se 0.56974031661335 0.81250000000000 0.94768349404366 78.960 > 1 5 Se 0.43025968338665 0.18750000000000 0.05231650595634 78.960 > 2 6 Se 0.43025968338665 0.43750000000000 0.05231650595634 78.960 > 2 7 Se 0.43025968338665 0.68750000000000 0.05231650595634 78.960 > 2 8 Se 0.43025968338665 0.93750000000000 0.05231650595634 78.960 > 2 9 Se 0.93025968338665 0.18750000000000 0.44768349404366 78.960 > 3 10 Se 0.93025968338665 0.43750000000000 0.44768349404366 78.960 > 3 11 Se 0.93025968338665 0.68750000000000 0.44768349404366 78.960 > 3 12 Se 0.93025968338665 0.93750000000000 0.44768349404366 78.960 > 3 13 Se 0.06974031661335 0.06250000000000 0.55231650595634 78.960 > 4 14 Se 0.06974031661335 0.31250000000000 0.55231650595634 78.960 > 4 15 Se 0.06974031661335 0.56250000000000 0.55231650595634 78.960 > 4 16 Se 0.06974031661335 0.81250000000000 0.55231650595634 78.960 > 4 *17 Se 0.95398721867867 0.18750000000000 0.76529483374516 78.960 > 5 18 Se 0.95398721867867 0.43750000000000 0.76529483374516 78.960 > 5 19 Se 0.95398721867867 0.68750000000000 0.76529483374516 78.960 > 5 20 Se 0.95398721867867 0.93750000000000 0.76529483374516 78.960 > 5 21 Se 0.04601278132133 0.06250000000000 0.23470516625484 78.960 > 6 22 Se 0.04601278132133 0.31250000000000 0.23470516625484 78.960 > 6 23 Se 0.04601278132133 0.56250000000000 0.23470516625484 78.960 > 6 24 Se 0.04601278132133 0.81250000000000 0.23470516625484 78.960 > 6 25 Se 0.54601278132133 0.06250000000000 0.26529483374516 78.960 > 7 26 Se 0.54601278132133 0.31250000000000 0.26529483374516 78.960 > 7 27 Se 0.54601278132133 0.56250000000000 0.26529483374516 78.960 > 7 28 Se 0.54601278132133 0.81250000000000 0.26529483374516 78.960 > 7 29 Se 0.45398721867867 0.18750000000000 0.73470516625484 78.960 > 8 30 Se 0.45398721867867 0.43750000000000 0.73470516625484 78.960 > 8 31 Se 0.45398721867867 0.68750000000000 0.73470516625484 78.960 > 8 32 Se 0.45398721867867 0.93750000000000 0.73470516625484 78.960 > 8 *33 Se 0.82742247499593 0.06250000000000 0.95348544808639 78.960 > 9 34 Se 0.82742247499593 0.31250000000000 0.95348544808639 78.960 > 9 35 Se 0.82742247499593 0.56250000000000 0.95348544808639 78.960 > 9 36 Se 0.82742247499593 0.81250000000000 0.95348544808639 78.960 > 9 37 Se 0.17257752500407 0.18750000000000 0.04651455191361 78.960 > 10 38 Se 0.17257752500407 0.43750000000000 0.04651455191361 78.960 > 10 39 Se 0.17257752500407 0.68750000000000 0.04651455191361 78.960 > 10 40 Se 0.17257752500407 0.93750000000000 0.04651455191361 78.960 > 10 41 Se 0.67257752500407 0.18750000000000 0.45348544808639 78.960 > 11 42 Se 0.67257752500407 0.43750000000000 0.45348544808639 78.960 > 11 43 Se 0.67257752500407 0.68750000000000 0.45348544808639 78.960 > 11 44 Se 0.67257752500407 0.93750000000000 0.45348544808639 78.960 > 11 45 Se 0.32742247499593 0.06250000000000 0.54651455191361 78.960 > 12 46 Se 0.32742247499593 0.31250000000000 0.54651455191361 78.960 > 12 47 Se 0.32742247499593 0.56250000000000 0.54651455191361 78.960 > 12 48 Se 0.32742247499593 0.81250000000000 0.54651455191361 78.960 > 12 *49 Se 0.68548380286391 0.18750000000000 0.12910231674022 78.960 > 13 50 Se 0.68548380286391 0.43750000000000 0.12910231674022 78.960 > 13 51 Se 0.68548380286391 0.68750000000000 0.12910231674022 78.960 > 13 52 Se 0.68548380286391 0.93750000000000 0.12910231674022 78.960 > 13 53 Se 0.31451619713609 0.06250000000000 0.87089768325978 78.960 > 14 54 Se 0.31451619713609 0.31250000000000 0.87089768325978 78.960 > 14 55 Se 0.31451619713609 0.56250000000000 0.87089768325978 78.960 > 14 56 Se 0.31451619713609 0.81250000000000 0.87089768325978 78.960 > 14 57 Se 0.81451619713609 0.06250000000000 0.62910231674022 78.960 > 15 58 Se 0.81451619713609 0.31250000000000 0.62910231674022 78.960 > 15 59 Se 0.81451619713609 0.56250000000000 0.62910231674022 78.960 > 15 60 Se 0.81451619713609 0.81250000000000 0.62910231674022 78.960 > 15 61 Se 0.18548380286391 0.18750000000000 0.37089768325978 78.960 > 16 62 Se 0.18548380286391 0.43750000000000 0.37089768325978 78.960 > 16 63 Se 0.18548380286391 0.68750000000000 0.37089768325978 78.960 > 16 64 Se 0.18548380286391 0.93750000000000 0.37089768325978 78.960 > 16 *65 Se 0.19822281284811 0.18750000000000 0.69203081957855 78.960 > 17 66 Se 0.19822281284811 0.43750000000000 0.69203081957855 78.960 > 17 67 Se 0.19822281284811 0.68750000000000 0.69203081957855 78.960 > 17 68 Se 0.19822281284811 0.93750000000000 0.69203081957855 78.960 > 17 69 Se 0.80177718715189 0.06250000000000 0.30796918042145 78.960 > 18 70 Se 0.80177718715189 0.31250000000000 0.30796918042145 78.960 > 18 71 Se 0.80177718715189 0.56250000000000 0.30796918042145 78.960 > 18 72 Se 0.80177718715189 0.81250000000000 0.30796918042145 78.960 > 18 73 Se 0.30177718715189 0.06250000000000 0.19203081957855 78.960 > 19 74 Se 0.30177718715189 0.31250000000000 0.19203081957855 78.960 > 19 75 Se 0.30177718715189 0.56250000000000 0.19203081957855 78.960 > 19 76 Se 0.30177718715189 0.81250000000000 0.19203081957855 78.960 > 19 77 Se 0.69822281284811 0.18750000000000 0.80796918042145 78.960 > 20 78 Se 0.69822281284811 0.43750000000000 0.80796918042145 78.960 > 20 79 Se 0.69822281284811 0.68750000000000 0.80796918042145 78.960 > 20 80 Se 0.69822281284811 0.93750000000000 0.80796918042145 78.960 > 20 *81 Cs 0.09290864738405 0.06250000000000 0.84961460806704 132.905 > 21 82 Cs 0.09290864738405 0.31250000000000 0.84961460806704 132.905 > 21 83 Cs 0.09290864738405 0.56250000000000 0.84961460806704 132.905 > 21 84 Cs 0.09290864738405 0.81250000000000 0.84961460806704 132.905 > 21 85 Cs 0.90709135261595 0.18750000000000 0.15038539193296 132.905 > 22 86 Cs 0.90709135261595 0.43750000000000 0.15038539193296 132.905 > 22 87 Cs 0.90709135261595 0.68750000000000 0.15038539193296 132.905 > 22 88 Cs 0.90709135261595 0.93750000000000 0.15038539193296 132.905 > 22 89 Cs 0.40709135261595 0.18750000000000 0.34961460806704 132.905 > 23 90 Cs 0.40709135261595 0.43750000000000 0.34961460806704 132.905 > 23 91 Cs 0.40709135261595 0.68750000000000 0.34961460806704 132.905 > 23 92 Cs 0.40709135261595 0.93750000000000 0.34961460806704 132.905 > 23 93 Cs 0.59290864738405 0.06250000000000 0.65038539193296 132.905 > 24 94 Cs 0.59290864738405 0.31250000000000 0.65038539193296 132.905 > 24 95 Cs 0.59290864738405 0.56250000000000 0.65038539193296 132.905 > 24 96 Cs 0.59290864738405 0.81250000000000 0.65038539193296 132.905 > 24 *97 Er 0.82655242703377 0.18750000000000 0.79975005836936 167.259 > 25 98 Er 0.82655242703377 0.43750000000000 0.79975005836936 167.259 > 25 99 Er 0.82655242703377 0.68750000000000 0.79975005836936 167.259 > 25 100 Er 0.82655242703377 0.93750000000000 0.79975005836936 167.259 > 25 101 Er 0.17344757296623 0.06250000000000 0.20024994163064 167.259 > 26 102 Er 0.17344757296623 0.31250000000000 0.20024994163064 167.259 > 26 103 Er 0.17344757296623 0.56250000000000 0.20024994163064 167.259 > 26 104 Er 0.17344757296623 0.81250000000000 0.20024994163064 167.259 > 26 105 Er 0.67344757296623 0.06250000000000 0.29975005836936 167.259 > 27 106 Er 0.67344757296623 0.31250000000000 0.29975005836936 167.259 > 27 107 Er 0.67344757296623 0.56250000000000 0.29975005836936 167.259 > 27 108 Er 0.67344757296623 0.81250000000000 0.29975005836936 167.259 > 27 109 Er 0.32655242703377 0.18750000000000 0.70024994163064 167.259 > 28 110 Er 0.32655242703377 0.43750000000000 0.70024994163064 167.259 > 28 111 Er 0.32655242703377 0.68750000000000 0.70024994163064 167.259 > 28 112 Er 0.32655242703377 0.93750000000000 0.70024994163064 167.259 > 28 *113 Er 0.69908028247886 0.06250000000000 0.96058994481547 167.259 > 29 114 Er 0.69908028247886 0.31250000000000 0.96058994481547 167.259 > 29 115 Er 0.69908028247886 0.56250000000000 0.96058994481547 167.259 > 29 116 Er 0.69908028247886 0.81250000000000 0.96058994481547 167.259 > 29 117 Er 0.30091971752114 0.18750000000000 0.03941005518453 167.259 > 30 118 Er 0.30091971752114 0.43750000000000 0.03941005518453 167.259 > 30 119 Er 0.30091971752114 0.68750000000000 0.03941005518453 167.259 > 30 120 Er 0.30091971752114 0.93750000000000 0.03941005518453 167.259 > 30 121 Er 0.80091971752114 0.18750000000000 0.46058994481547 167.259 > 31 122 Er 0.80091971752114 0.43750000000000 0.46058994481547 167.259 > 31 123 Er 0.80091971752114 0.68750000000000 0.46058994481547 167.259 > 31 124 Er 0.80091971752114 0.93750000000000 0.46058994481547 167.259 > 31 125 Er 0.19908028247886 0.06250000000000 0.53941005518453 167.259 > 32 126 Er 0.19908028247886 0.31250000000000 0.53941005518453 167.259 > 32 127 Er 0.19908028247886 0.56250000000000 0.53941005518453 167.259 > 32 128 Er 0.19908028247886 0.81250000000000 0.53941005518453 167.259 > 32 *129 Er 0.05393871232811 0.18750000000000 0.39168608772178 167.259 > 33 130 Er 0.05393871232811 0.43750000000000 0.39168608772178 167.259 > 33 131 Er 0.05393871232811 0.68750000000000 0.39168608772178 167.259 > 33 132 Er 0.05393871232811 0.93750000000000 0.39168608772178 167.259 > 33 133 Er 0.94606128767189 0.06250000000000 0.60831391227822 167.259 > 34 134 Er 0.94606128767189 0.31250000000000 0.60831391227822 167.259 > 34 135 Er 0.94606128767189 0.56250000000000 0.60831391227822 167.259 > 34 136 Er 0.94606128767189 0.81250000000000 0.60831391227822 167.259 > 34 137 Er 0.44606128767189 0.06250000000000 0.89168608772178 167.259 > 35 138 Er 0.44606128767189 0.31250000000000 0.89168608772178 167.259 > 35 139 Er 0.44606128767189 0.56250000000000 0.89168608772178 167.259 > 35 140 Er 0.44606128767189 0.81250000000000 0.89168608772178 167.259 > 35 141 Er 0.55393871232811 0.18750000000000 0.10831391227822 167.259 > 36 142 Er 0.55393871232811 0.43750000000000 0.10831391227822 167.259 > 36 143 Er 0.55393871232811 0.68750000000000 0.10831391227822 167.259 > 36 144 Er 0.55393871232811 0.93750000000000 0.10831391227822 167.259 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4234332 0.0000000 0.0000000 0.0000000 7.4381070 0.0000000 0.0000000 0.0000000 5.7935737 -------------------------- Born effective charges -------------------------- 1 Se -3.7777929 0.0000000 -0.5493742 0.0000000 -2.3381890 0.0000000 0.0080498 0.0000000 -1.6584588 2 Se -3.7777929 0.0000000 -0.5493742 0.0000000 -2.3381890 0.0000000 0.0080498 0.0000000 -1.6584588 3 Se -3.7777929 0.0000000 0.5493742 0.0000000 -2.3381890 0.0000000 -0.0080498 0.0000000 -1.6584588 4 Se -3.7777929 0.0000000 0.5493742 0.0000000 -2.3381890 0.0000000 -0.0080498 0.0000000 -1.6584588 5 Se -2.5817667 0.0000000 0.5475314 0.0000000 -2.8793214 0.0000000 0.3069554 0.0000000 -1.8785973 6 Se -2.5817667 0.0000000 0.5475314 0.0000000 -2.8793214 0.0000000 0.3069554 0.0000000 -1.8785973 7 Se -2.5817667 0.0000000 -0.5475314 0.0000000 -2.8793214 0.0000000 -0.3069554 0.0000000 -1.8785973 8 Se -2.5817667 0.0000000 -0.5475314 0.0000000 -2.8793214 0.0000000 -0.3069554 0.0000000 -1.8785973 9 Se -2.0630478 0.0000000 0.3551110 0.0000000 -2.8846797 0.0000000 0.4392998 0.0000000 -2.2963301 10 Se -2.0630478 0.0000000 0.3551110 0.0000000 -2.8846797 0.0000000 0.4392998 0.0000000 -2.2963301 11 Se -2.0630478 0.0000000 -0.3551110 0.0000000 -2.8846797 0.0000000 -0.4392998 0.0000000 -2.2963301 12 Se -2.0630478 0.0000000 -0.3551110 0.0000000 -2.8846797 0.0000000 -0.4392998 0.0000000 -2.2963301 13 Se -1.7497759 0.0000000 -0.1605920 0.0000000 -3.6670831 0.0000000 0.1143108 0.0000000 -2.6433748 14 Se -1.7497759 0.0000000 -0.1605920 0.0000000 -3.6670831 0.0000000 0.1143108 0.0000000 -2.6433748 15 Se -1.7497759 0.0000000 0.1605920 0.0000000 -3.6670831 0.0000000 -0.1143108 0.0000000 -2.6433748 16 Se -1.7497759 0.0000000 0.1605920 0.0000000 -3.6670831 0.0000000 -0.1143108 0.0000000 -2.6433748 17 Se -2.2610903 0.0000000 -0.5685122 0.0000000 -2.9861716 0.0000000 -0.6581013 0.0000000 -2.0613458 18 Se -2.2610903 0.0000000 -0.5685122 0.0000000 -2.9861716 0.0000000 -0.6581013 0.0000000 -2.0613458 19 Se -2.2610903 0.0000000 0.5685122 0.0000000 -2.9861716 0.0000000 0.6581013 0.0000000 -2.0613458 20 Se -2.2610903 0.0000000 0.5685122 0.0000000 -2.9861716 0.0000000 0.6581013 0.0000000 -2.0613458 21 Cs 1.6012602 0.0000000 0.3169336 0.0000000 1.1722109 0.0000000 0.4008979 0.0000000 1.7855273 22 Cs 1.6012602 0.0000000 0.3169336 0.0000000 1.1722109 0.0000000 0.4008979 0.0000000 1.7855273 23 Cs 1.6012602 0.0000000 -0.3169336 0.0000000 1.1722109 0.0000000 -0.4008979 0.0000000 1.7855273 24 Cs 1.6012602 0.0000000 -0.3169336 0.0000000 1.1722109 0.0000000 -0.4008979 0.0000000 1.7855273 25 Er 3.3541197 0.0000000 -1.3669174 0.0000000 4.4792201 0.0000000 -1.5250445 0.0000000 3.3247412 26 Er 3.3541197 0.0000000 -1.3669174 0.0000000 4.4792201 0.0000000 -1.5250445 0.0000000 3.3247412 27 Er 3.3541197 0.0000000 1.3669174 0.0000000 4.4792201 0.0000000 1.5250445 0.0000000 3.3247412 28 Er 3.3541197 0.0000000 1.3669174 0.0000000 4.4792201 0.0000000 1.5250445 0.0000000 3.3247412 29 Er 3.8325990 0.0000000 -0.9504423 0.0000000 4.6427415 0.0000000 -1.2938023 0.0000000 3.0583038 30 Er 3.8325990 0.0000000 -0.9504423 0.0000000 4.6427415 0.0000000 -1.2938023 0.0000000 3.0583038 31 Er 3.8325990 0.0000000 0.9504423 0.0000000 4.6427415 0.0000000 1.2938023 0.0000000 3.0583038 32 Er 3.8325990 0.0000000 0.9504423 0.0000000 4.6427415 0.0000000 1.2938023 0.0000000 3.0583038 33 Er 3.6454948 0.0000000 -1.1272621 0.0000000 4.4612724 0.0000000 -0.4939856 0.0000000 2.3695346 34 Er 3.6454948 0.0000000 -1.1272621 0.0000000 4.4612724 0.0000000 -0.4939856 0.0000000 2.3695346 35 Er 3.6454948 0.0000000 1.1272621 0.0000000 4.4612724 0.0000000 0.4939856 0.0000000 2.3695346 36 Er 3.6454948 0.0000000 1.1272621 0.0000000 4.4612724 0.0000000 0.4939856 0.0000000 2.3695346 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3132 Number of blocks in projector: 3132 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: 810 Use submatrix version of eigh solver. (1) Block: 500 / 810 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 810 / 810 (1) 294 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 450 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 450 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 450 Use standard eigh solver. Tree of FC basis block matrices: - (3132, 3087), data: False |-- (450, 441), data: True |-- (450, 441), data: True |-- (450, 441), data: True |-- (486, 486), data: True |-- (486, 486), data: True |-- (810, 792), data: False |-- (810, 16), data: (810, 34) @ (34, 16) |-- (310, 294), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.255 Solver_block: 200 / 560 - Time: 2.356 Solver_block: 300 / 560 - Time: 1.417 Solver_block: 400 / 560 - Time: 1.068 Solver_block: 500 / 560 - Time: 0.907 Solver_block: 560 / 560 - Time: 0.616 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.131 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3132 Number of blocks in projector: 3132 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: 810 Use submatrix version of eigh solver. (1) Block: 500 / 810 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 810 / 810 (1) 294 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 450 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 450 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 450 Use standard eigh solver. Tree of FC basis block matrices: - (3132, 3087), data: False |-- (450, 441), data: True |-- (450, 441), data: True |-- (450, 441), data: True |-- (486, 486), data: True |-- (486, 486), data: True |-- (810, 792), data: False |-- (810, 16), data: (810, 34) @ (34, 16) |-- (310, 294), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 03:16:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:16:49]------------------------- 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 21.680418690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.053020680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.196251410000000 Atomic positions (fractional): 1 Se 0.56974031661335 0.25000000000000 0.94768349404366 78.960 2 Se 0.43025968338665 0.75000000000000 0.05231650595634 78.960 3 Se 0.93025968338665 0.75000000000000 0.44768349404366 78.960 4 Se 0.06974031661335 0.25000000000000 0.55231650595634 78.960 5 Se 0.95398721867867 0.75000000000000 0.76529483374516 78.960 6 Se 0.04601278132133 0.25000000000000 0.23470516625484 78.960 7 Se 0.54601278132133 0.25000000000000 0.26529483374516 78.960 8 Se 0.45398721867867 0.75000000000000 0.73470516625484 78.960 9 Se 0.82742247499593 0.25000000000000 0.95348544808639 78.960 10 Se 0.17257752500407 0.75000000000000 0.04651455191361 78.960 11 Se 0.67257752500407 0.75000000000000 0.45348544808639 78.960 12 Se 0.32742247499593 0.25000000000000 0.54651455191361 78.960 13 Se 0.68548380286391 0.75000000000000 0.12910231674022 78.960 14 Se 0.31451619713609 0.25000000000000 0.87089768325978 78.960 15 Se 0.81451619713609 0.25000000000000 0.62910231674022 78.960 16 Se 0.18548380286391 0.75000000000000 0.37089768325978 78.960 17 Se 0.19822281284811 0.75000000000000 0.69203081957855 78.960 18 Se 0.80177718715189 0.25000000000000 0.30796918042145 78.960 19 Se 0.30177718715189 0.25000000000000 0.19203081957855 78.960 20 Se 0.69822281284811 0.75000000000000 0.80796918042145 78.960 21 Cs 0.09290864738405 0.25000000000000 0.84961460806704 132.905 22 Cs 0.90709135261595 0.75000000000000 0.15038539193296 132.905 23 Cs 0.40709135261595 0.75000000000000 0.34961460806704 132.905 24 Cs 0.59290864738405 0.25000000000000 0.65038539193296 132.905 25 Er 0.82655242703377 0.75000000000000 0.79975005836936 167.259 26 Er 0.17344757296623 0.25000000000000 0.20024994163064 167.259 27 Er 0.67344757296623 0.25000000000000 0.29975005836936 167.259 28 Er 0.32655242703377 0.75000000000000 0.70024994163064 167.259 29 Er 0.69908028247886 0.25000000000000 0.96058994481547 167.259 30 Er 0.30091971752114 0.75000000000000 0.03941005518453 167.259 31 Er 0.80091971752114 0.75000000000000 0.46058994481547 167.259 32 Er 0.19908028247886 0.25000000000000 0.53941005518453 167.259 33 Er 0.05393871232811 0.75000000000000 0.39168608772178 167.259 34 Er 0.94606128767189 0.25000000000000 0.60831391227822 167.259 35 Er 0.44606128767189 0.25000000000000 0.89168608772178 167.259 36 Er 0.55393871232811 0.75000000000000 0.10831391227822 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.680418690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.212082720000005 0.000000000000000 c 0.000000000000000 0.000000000000000 12.196251410000000 Atomic positions (fractional): 1 Se 0.56974031661335 0.06250000000000 0.94768349404366 78.960 > 1 2 Se 0.56974031661335 0.31250000000000 0.94768349404366 78.960 > 1 3 Se 0.56974031661335 0.56250000000000 0.94768349404366 78.960 > 1 4 Se 0.56974031661335 0.81250000000000 0.94768349404366 78.960 > 1 5 Se 0.43025968338665 0.18750000000000 0.05231650595634 78.960 > 5 6 Se 0.43025968338665 0.43750000000000 0.05231650595634 78.960 > 5 7 Se 0.43025968338665 0.68750000000000 0.05231650595634 78.960 > 5 8 Se 0.43025968338665 0.93750000000000 0.05231650595634 78.960 > 5 9 Se 0.93025968338665 0.18750000000000 0.44768349404366 78.960 > 9 10 Se 0.93025968338665 0.43750000000000 0.44768349404366 78.960 > 9 11 Se 0.93025968338665 0.68750000000000 0.44768349404366 78.960 > 9 12 Se 0.93025968338665 0.93750000000000 0.44768349404366 78.960 > 9 13 Se 0.06974031661335 0.06250000000000 0.55231650595634 78.960 > 13 14 Se 0.06974031661335 0.31250000000000 0.55231650595634 78.960 > 13 15 Se 0.06974031661335 0.56250000000000 0.55231650595634 78.960 > 13 16 Se 0.06974031661335 0.81250000000000 0.55231650595634 78.960 > 13 17 Se 0.95398721867867 0.18750000000000 0.76529483374516 78.960 > 17 18 Se 0.95398721867867 0.43750000000000 0.76529483374516 78.960 > 17 19 Se 0.95398721867867 0.68750000000000 0.76529483374516 78.960 > 17 20 Se 0.95398721867867 0.93750000000000 0.76529483374516 78.960 > 17 21 Se 0.04601278132133 0.06250000000000 0.23470516625484 78.960 > 21 22 Se 0.04601278132133 0.31250000000000 0.23470516625484 78.960 > 21 23 Se 0.04601278132133 0.56250000000000 0.23470516625484 78.960 > 21 24 Se 0.04601278132133 0.81250000000000 0.23470516625484 78.960 > 21 25 Se 0.54601278132133 0.06250000000000 0.26529483374516 78.960 > 25 26 Se 0.54601278132133 0.31250000000000 0.26529483374516 78.960 > 25 27 Se 0.54601278132133 0.56250000000000 0.26529483374516 78.960 > 25 28 Se 0.54601278132133 0.81250000000000 0.26529483374516 78.960 > 25 29 Se 0.45398721867867 0.18750000000000 0.73470516625484 78.960 > 29 30 Se 0.45398721867867 0.43750000000000 0.73470516625484 78.960 > 29 31 Se 0.45398721867867 0.68750000000000 0.73470516625484 78.960 > 29 32 Se 0.45398721867867 0.93750000000000 0.73470516625484 78.960 > 29 33 Se 0.82742247499593 0.06250000000000 0.95348544808639 78.960 > 33 34 Se 0.82742247499593 0.31250000000000 0.95348544808639 78.960 > 33 35 Se 0.82742247499593 0.56250000000000 0.95348544808639 78.960 > 33 36 Se 0.82742247499593 0.81250000000000 0.95348544808639 78.960 > 33 37 Se 0.17257752500407 0.18750000000000 0.04651455191361 78.960 > 37 38 Se 0.17257752500407 0.43750000000000 0.04651455191361 78.960 > 37 39 Se 0.17257752500407 0.68750000000000 0.04651455191361 78.960 > 37 40 Se 0.17257752500407 0.93750000000000 0.04651455191361 78.960 > 37 41 Se 0.67257752500407 0.18750000000000 0.45348544808639 78.960 > 41 42 Se 0.67257752500407 0.43750000000000 0.45348544808639 78.960 > 41 43 Se 0.67257752500407 0.68750000000000 0.45348544808639 78.960 > 41 44 Se 0.67257752500407 0.93750000000000 0.45348544808639 78.960 > 41 45 Se 0.32742247499593 0.06250000000000 0.54651455191361 78.960 > 45 46 Se 0.32742247499593 0.31250000000000 0.54651455191361 78.960 > 45 47 Se 0.32742247499593 0.56250000000000 0.54651455191361 78.960 > 45 48 Se 0.32742247499593 0.81250000000000 0.54651455191361 78.960 > 45 49 Se 0.68548380286391 0.18750000000000 0.12910231674022 78.960 > 49 50 Se 0.68548380286391 0.43750000000000 0.12910231674022 78.960 > 49 51 Se 0.68548380286391 0.68750000000000 0.12910231674022 78.960 > 49 52 Se 0.68548380286391 0.93750000000000 0.12910231674022 78.960 > 49 53 Se 0.31451619713609 0.06250000000000 0.87089768325978 78.960 > 53 54 Se 0.31451619713609 0.31250000000000 0.87089768325978 78.960 > 53 55 Se 0.31451619713609 0.56250000000000 0.87089768325978 78.960 > 53 56 Se 0.31451619713609 0.81250000000000 0.87089768325978 78.960 > 53 57 Se 0.81451619713609 0.06250000000000 0.62910231674022 78.960 > 57 58 Se 0.81451619713609 0.31250000000000 0.62910231674022 78.960 > 57 59 Se 0.81451619713609 0.56250000000000 0.62910231674022 78.960 > 57 60 Se 0.81451619713609 0.81250000000000 0.62910231674022 78.960 > 57 61 Se 0.18548380286391 0.18750000000000 0.37089768325978 78.960 > 61 62 Se 0.18548380286391 0.43750000000000 0.37089768325978 78.960 > 61 63 Se 0.18548380286391 0.68750000000000 0.37089768325978 78.960 > 61 64 Se 0.18548380286391 0.93750000000000 0.37089768325978 78.960 > 61 65 Se 0.19822281284811 0.18750000000000 0.69203081957855 78.960 > 65 66 Se 0.19822281284811 0.43750000000000 0.69203081957855 78.960 > 65 67 Se 0.19822281284811 0.68750000000000 0.69203081957855 78.960 > 65 68 Se 0.19822281284811 0.93750000000000 0.69203081957855 78.960 > 65 69 Se 0.80177718715189 0.06250000000000 0.30796918042145 78.960 > 69 70 Se 0.80177718715189 0.31250000000000 0.30796918042145 78.960 > 69 71 Se 0.80177718715189 0.56250000000000 0.30796918042145 78.960 > 69 72 Se 0.80177718715189 0.81250000000000 0.30796918042145 78.960 > 69 73 Se 0.30177718715189 0.06250000000000 0.19203081957855 78.960 > 73 74 Se 0.30177718715189 0.31250000000000 0.19203081957855 78.960 > 73 75 Se 0.30177718715189 0.56250000000000 0.19203081957855 78.960 > 73 76 Se 0.30177718715189 0.81250000000000 0.19203081957855 78.960 > 73 77 Se 0.69822281284811 0.18750000000000 0.80796918042145 78.960 > 77 78 Se 0.69822281284811 0.43750000000000 0.80796918042145 78.960 > 77 79 Se 0.69822281284811 0.68750000000000 0.80796918042145 78.960 > 77 80 Se 0.69822281284811 0.93750000000000 0.80796918042145 78.960 > 77 81 Cs 0.09290864738405 0.06250000000000 0.84961460806704 132.905 > 81 82 Cs 0.09290864738405 0.31250000000000 0.84961460806704 132.905 > 81 83 Cs 0.09290864738405 0.56250000000000 0.84961460806704 132.905 > 81 84 Cs 0.09290864738405 0.81250000000000 0.84961460806704 132.905 > 81 85 Cs 0.90709135261595 0.18750000000000 0.15038539193296 132.905 > 85 86 Cs 0.90709135261595 0.43750000000000 0.15038539193296 132.905 > 85 87 Cs 0.90709135261595 0.68750000000000 0.15038539193296 132.905 > 85 88 Cs 0.90709135261595 0.93750000000000 0.15038539193296 132.905 > 85 89 Cs 0.40709135261595 0.18750000000000 0.34961460806704 132.905 > 89 90 Cs 0.40709135261595 0.43750000000000 0.34961460806704 132.905 > 89 91 Cs 0.40709135261595 0.68750000000000 0.34961460806704 132.905 > 89 92 Cs 0.40709135261595 0.93750000000000 0.34961460806704 132.905 > 89 93 Cs 0.59290864738405 0.06250000000000 0.65038539193296 132.905 > 93 94 Cs 0.59290864738405 0.31250000000000 0.65038539193296 132.905 > 93 95 Cs 0.59290864738405 0.56250000000000 0.65038539193296 132.905 > 93 96 Cs 0.59290864738405 0.81250000000000 0.65038539193296 132.905 > 93 97 Er 0.82655242703377 0.18750000000000 0.79975005836936 167.259 > 97 98 Er 0.82655242703377 0.43750000000000 0.79975005836936 167.259 > 97 99 Er 0.82655242703377 0.68750000000000 0.79975005836936 167.259 > 97 100 Er 0.82655242703377 0.93750000000000 0.79975005836936 167.259 > 97 101 Er 0.17344757296623 0.06250000000000 0.20024994163064 167.259 > 101 102 Er 0.17344757296623 0.31250000000000 0.20024994163064 167.259 > 101 103 Er 0.17344757296623 0.56250000000000 0.20024994163064 167.259 > 101 104 Er 0.17344757296623 0.81250000000000 0.20024994163064 167.259 > 101 105 Er 0.67344757296623 0.06250000000000 0.29975005836936 167.259 > 105 106 Er 0.67344757296623 0.31250000000000 0.29975005836936 167.259 > 105 107 Er 0.67344757296623 0.56250000000000 0.29975005836936 167.259 > 105 108 Er 0.67344757296623 0.81250000000000 0.29975005836936 167.259 > 105 109 Er 0.32655242703377 0.18750000000000 0.70024994163064 167.259 > 109 110 Er 0.32655242703377 0.43750000000000 0.70024994163064 167.259 > 109 111 Er 0.32655242703377 0.68750000000000 0.70024994163064 167.259 > 109 112 Er 0.32655242703377 0.93750000000000 0.70024994163064 167.259 > 109 113 Er 0.69908028247886 0.06250000000000 0.96058994481547 167.259 > 113 114 Er 0.69908028247886 0.31250000000000 0.96058994481547 167.259 > 113 115 Er 0.69908028247886 0.56250000000000 0.96058994481547 167.259 > 113 116 Er 0.69908028247886 0.81250000000000 0.96058994481547 167.259 > 113 117 Er 0.30091971752114 0.18750000000000 0.03941005518453 167.259 > 117 118 Er 0.30091971752114 0.43750000000000 0.03941005518453 167.259 > 117 119 Er 0.30091971752114 0.68750000000000 0.03941005518453 167.259 > 117 120 Er 0.30091971752114 0.93750000000000 0.03941005518453 167.259 > 117 121 Er 0.80091971752114 0.18750000000000 0.46058994481547 167.259 > 121 122 Er 0.80091971752114 0.43750000000000 0.46058994481547 167.259 > 121 123 Er 0.80091971752114 0.68750000000000 0.46058994481547 167.259 > 121 124 Er 0.80091971752114 0.93750000000000 0.46058994481547 167.259 > 121 125 Er 0.19908028247886 0.06250000000000 0.53941005518453 167.259 > 125 126 Er 0.19908028247886 0.31250000000000 0.53941005518453 167.259 > 125 127 Er 0.19908028247886 0.56250000000000 0.53941005518453 167.259 > 125 128 Er 0.19908028247886 0.81250000000000 0.53941005518453 167.259 > 125 129 Er 0.05393871232811 0.18750000000000 0.39168608772178 167.259 > 129 130 Er 0.05393871232811 0.43750000000000 0.39168608772178 167.259 > 129 131 Er 0.05393871232811 0.68750000000000 0.39168608772178 167.259 > 129 132 Er 0.05393871232811 0.93750000000000 0.39168608772178 167.259 > 129 133 Er 0.94606128767189 0.06250000000000 0.60831391227822 167.259 > 133 134 Er 0.94606128767189 0.31250000000000 0.60831391227822 167.259 > 133 135 Er 0.94606128767189 0.56250000000000 0.60831391227822 167.259 > 133 136 Er 0.94606128767189 0.81250000000000 0.60831391227822 167.259 > 133 137 Er 0.44606128767189 0.06250000000000 0.89168608772178 167.259 > 137 138 Er 0.44606128767189 0.31250000000000 0.89168608772178 167.259 > 137 139 Er 0.44606128767189 0.56250000000000 0.89168608772178 167.259 > 137 140 Er 0.44606128767189 0.81250000000000 0.89168608772178 167.259 > 137 141 Er 0.55393871232811 0.18750000000000 0.10831391227822 167.259 > 141 142 Er 0.55393871232811 0.43750000000000 0.10831391227822 167.259 > 141 143 Er 0.55393871232811 0.68750000000000 0.10831391227822 167.259 > 141 144 Er 0.55393871232811 0.93750000000000 0.10831391227822 167.259 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4234332 0.0000000 0.0000000 0.0000000 7.4381070 0.0000000 0.0000000 0.0000000 5.7935737 -------------------------- Born effective charges -------------------------- 1 Se -3.7777929 0.0000000 -0.5493742 0.0000000 -2.3381890 0.0000000 0.0080498 0.0000000 -1.6584588 2 Se -3.7777929 0.0000000 -0.5493742 0.0000000 -2.3381890 0.0000000 0.0080498 0.0000000 -1.6584588 3 Se -3.7777929 0.0000000 0.5493742 0.0000000 -2.3381890 0.0000000 -0.0080498 0.0000000 -1.6584588 4 Se -3.7777929 0.0000000 0.5493742 0.0000000 -2.3381890 0.0000000 -0.0080498 0.0000000 -1.6584588 5 Se -2.5817667 0.0000000 0.5475314 0.0000000 -2.8793214 0.0000000 0.3069554 0.0000000 -1.8785973 6 Se -2.5817667 0.0000000 0.5475314 0.0000000 -2.8793214 0.0000000 0.3069554 0.0000000 -1.8785973 7 Se -2.5817667 0.0000000 -0.5475314 0.0000000 -2.8793214 0.0000000 -0.3069554 0.0000000 -1.8785973 8 Se -2.5817667 0.0000000 -0.5475314 0.0000000 -2.8793214 0.0000000 -0.3069554 0.0000000 -1.8785973 9 Se -2.0630478 0.0000000 0.3551110 0.0000000 -2.8846797 0.0000000 0.4392998 0.0000000 -2.2963301 10 Se -2.0630478 0.0000000 0.3551110 0.0000000 -2.8846797 0.0000000 0.4392998 0.0000000 -2.2963301 11 Se -2.0630478 0.0000000 -0.3551110 0.0000000 -2.8846797 0.0000000 -0.4392998 0.0000000 -2.2963301 12 Se -2.0630478 0.0000000 -0.3551110 0.0000000 -2.8846797 0.0000000 -0.4392998 0.0000000 -2.2963301 13 Se -1.7497759 0.0000000 -0.1605920 0.0000000 -3.6670831 0.0000000 0.1143108 0.0000000 -2.6433748 14 Se -1.7497759 0.0000000 -0.1605920 0.0000000 -3.6670831 0.0000000 0.1143108 0.0000000 -2.6433748 15 Se -1.7497759 0.0000000 0.1605920 0.0000000 -3.6670831 0.0000000 -0.1143108 0.0000000 -2.6433748 16 Se -1.7497759 0.0000000 0.1605920 0.0000000 -3.6670831 0.0000000 -0.1143108 0.0000000 -2.6433748 17 Se -2.2610903 0.0000000 -0.5685122 0.0000000 -2.9861716 0.0000000 -0.6581013 0.0000000 -2.0613458 18 Se -2.2610903 0.0000000 -0.5685122 0.0000000 -2.9861716 0.0000000 -0.6581013 0.0000000 -2.0613458 19 Se -2.2610903 0.0000000 0.5685122 0.0000000 -2.9861716 0.0000000 0.6581013 0.0000000 -2.0613458 20 Se -2.2610903 0.0000000 0.5685122 0.0000000 -2.9861716 0.0000000 0.6581013 0.0000000 -2.0613458 21 Cs 1.6012602 0.0000000 0.3169336 0.0000000 1.1722109 0.0000000 0.4008979 0.0000000 1.7855273 22 Cs 1.6012602 0.0000000 0.3169336 0.0000000 1.1722109 0.0000000 0.4008979 0.0000000 1.7855273 23 Cs 1.6012602 0.0000000 -0.3169336 0.0000000 1.1722109 0.0000000 -0.4008979 0.0000000 1.7855273 24 Cs 1.6012602 0.0000000 -0.3169336 0.0000000 1.1722109 0.0000000 -0.4008979 0.0000000 1.7855273 25 Er 3.3541197 0.0000000 -1.3669174 0.0000000 4.4792201 0.0000000 -1.5250445 0.0000000 3.3247412 26 Er 3.3541197 0.0000000 -1.3669174 0.0000000 4.4792201 0.0000000 -1.5250445 0.0000000 3.3247412 27 Er 3.3541197 0.0000000 1.3669174 0.0000000 4.4792201 0.0000000 1.5250445 0.0000000 3.3247412 28 Er 3.3541197 0.0000000 1.3669174 0.0000000 4.4792201 0.0000000 1.5250445 0.0000000 3.3247412 29 Er 3.8325990 0.0000000 -0.9504423 0.0000000 4.6427415 0.0000000 -1.2938023 0.0000000 3.0583038 30 Er 3.8325990 0.0000000 -0.9504423 0.0000000 4.6427415 0.0000000 -1.2938023 0.0000000 3.0583038 31 Er 3.8325990 0.0000000 0.9504423 0.0000000 4.6427415 0.0000000 1.2938023 0.0000000 3.0583038 32 Er 3.8325990 0.0000000 0.9504423 0.0000000 4.6427415 0.0000000 1.2938023 0.0000000 3.0583038 33 Er 3.6454948 0.0000000 -1.1272621 0.0000000 4.4612724 0.0000000 -0.4939856 0.0000000 2.3695346 34 Er 3.6454948 0.0000000 -1.1272621 0.0000000 4.4612724 0.0000000 -0.4939856 0.0000000 2.3695346 35 Er 3.6454948 0.0000000 1.1272621 0.0000000 4.4612724 0.0000000 0.4939856 0.0000000 2.3695346 36 Er 3.6454948 0.0000000 1.1272621 0.0000000 4.4612724 0.0000000 0.4939856 0.0000000 2.3695346 ---------------------------------------------------------------------------- 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] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:17:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:17:39]------------------------- 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 21.680418690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.053020680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.196251410000000 Atomic positions (fractional): 1 Se 0.56974031661335 0.25000000000000 0.94768349404366 78.960 2 Se 0.43025968338665 0.75000000000000 0.05231650595634 78.960 3 Se 0.93025968338665 0.75000000000000 0.44768349404366 78.960 4 Se 0.06974031661335 0.25000000000000 0.55231650595634 78.960 5 Se 0.95398721867867 0.75000000000000 0.76529483374516 78.960 6 Se 0.04601278132133 0.25000000000000 0.23470516625484 78.960 7 Se 0.54601278132133 0.25000000000000 0.26529483374516 78.960 8 Se 0.45398721867867 0.75000000000000 0.73470516625484 78.960 9 Se 0.82742247499593 0.25000000000000 0.95348544808639 78.960 10 Se 0.17257752500407 0.75000000000000 0.04651455191361 78.960 11 Se 0.67257752500407 0.75000000000000 0.45348544808639 78.960 12 Se 0.32742247499593 0.25000000000000 0.54651455191361 78.960 13 Se 0.68548380286391 0.75000000000000 0.12910231674022 78.960 14 Se 0.31451619713609 0.25000000000000 0.87089768325978 78.960 15 Se 0.81451619713609 0.25000000000000 0.62910231674022 78.960 16 Se 0.18548380286391 0.75000000000000 0.37089768325978 78.960 17 Se 0.19822281284811 0.75000000000000 0.69203081957855 78.960 18 Se 0.80177718715189 0.25000000000000 0.30796918042145 78.960 19 Se 0.30177718715189 0.25000000000000 0.19203081957855 78.960 20 Se 0.69822281284811 0.75000000000000 0.80796918042145 78.960 21 Cs 0.09290864738405 0.25000000000000 0.84961460806704 132.905 22 Cs 0.90709135261595 0.75000000000000 0.15038539193296 132.905 23 Cs 0.40709135261595 0.75000000000000 0.34961460806704 132.905 24 Cs 0.59290864738405 0.25000000000000 0.65038539193296 132.905 25 Er 0.82655242703377 0.75000000000000 0.79975005836936 167.259 26 Er 0.17344757296623 0.25000000000000 0.20024994163064 167.259 27 Er 0.67344757296623 0.25000000000000 0.29975005836936 167.259 28 Er 0.32655242703377 0.75000000000000 0.70024994163064 167.259 29 Er 0.69908028247886 0.25000000000000 0.96058994481547 167.259 30 Er 0.30091971752114 0.75000000000000 0.03941005518453 167.259 31 Er 0.80091971752114 0.75000000000000 0.46058994481547 167.259 32 Er 0.19908028247886 0.25000000000000 0.53941005518453 167.259 33 Er 0.05393871232811 0.75000000000000 0.39168608772178 167.259 34 Er 0.94606128767189 0.25000000000000 0.60831391227822 167.259 35 Er 0.44606128767189 0.25000000000000 0.89168608772178 167.259 36 Er 0.55393871232811 0.75000000000000 0.10831391227822 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.680418690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.212082720000005 0.000000000000000 c 0.000000000000000 0.000000000000000 12.196251410000000 Atomic positions (fractional): 1 Se 0.56974031661335 0.06250000000000 0.94768349404366 78.960 > 1 2 Se 0.56974031661335 0.31250000000000 0.94768349404366 78.960 > 1 3 Se 0.56974031661335 0.56250000000000 0.94768349404366 78.960 > 1 4 Se 0.56974031661335 0.81250000000000 0.94768349404366 78.960 > 1 5 Se 0.43025968338665 0.18750000000000 0.05231650595634 78.960 > 5 6 Se 0.43025968338665 0.43750000000000 0.05231650595634 78.960 > 5 7 Se 0.43025968338665 0.68750000000000 0.05231650595634 78.960 > 5 8 Se 0.43025968338665 0.93750000000000 0.05231650595634 78.960 > 5 9 Se 0.93025968338665 0.18750000000000 0.44768349404366 78.960 > 9 10 Se 0.93025968338665 0.43750000000000 0.44768349404366 78.960 > 9 11 Se 0.93025968338665 0.68750000000000 0.44768349404366 78.960 > 9 12 Se 0.93025968338665 0.93750000000000 0.44768349404366 78.960 > 9 13 Se 0.06974031661335 0.06250000000000 0.55231650595634 78.960 > 13 14 Se 0.06974031661335 0.31250000000000 0.55231650595634 78.960 > 13 15 Se 0.06974031661335 0.56250000000000 0.55231650595634 78.960 > 13 16 Se 0.06974031661335 0.81250000000000 0.55231650595634 78.960 > 13 17 Se 0.95398721867867 0.18750000000000 0.76529483374516 78.960 > 17 18 Se 0.95398721867867 0.43750000000000 0.76529483374516 78.960 > 17 19 Se 0.95398721867867 0.68750000000000 0.76529483374516 78.960 > 17 20 Se 0.95398721867867 0.93750000000000 0.76529483374516 78.960 > 17 21 Se 0.04601278132133 0.06250000000000 0.23470516625484 78.960 > 21 22 Se 0.04601278132133 0.31250000000000 0.23470516625484 78.960 > 21 23 Se 0.04601278132133 0.56250000000000 0.23470516625484 78.960 > 21 24 Se 0.04601278132133 0.81250000000000 0.23470516625484 78.960 > 21 25 Se 0.54601278132133 0.06250000000000 0.26529483374516 78.960 > 25 26 Se 0.54601278132133 0.31250000000000 0.26529483374516 78.960 > 25 27 Se 0.54601278132133 0.56250000000000 0.26529483374516 78.960 > 25 28 Se 0.54601278132133 0.81250000000000 0.26529483374516 78.960 > 25 29 Se 0.45398721867867 0.18750000000000 0.73470516625484 78.960 > 29 30 Se 0.45398721867867 0.43750000000000 0.73470516625484 78.960 > 29 31 Se 0.45398721867867 0.68750000000000 0.73470516625484 78.960 > 29 32 Se 0.45398721867867 0.93750000000000 0.73470516625484 78.960 > 29 33 Se 0.82742247499593 0.06250000000000 0.95348544808639 78.960 > 33 34 Se 0.82742247499593 0.31250000000000 0.95348544808639 78.960 > 33 35 Se 0.82742247499593 0.56250000000000 0.95348544808639 78.960 > 33 36 Se 0.82742247499593 0.81250000000000 0.95348544808639 78.960 > 33 37 Se 0.17257752500407 0.18750000000000 0.04651455191361 78.960 > 37 38 Se 0.17257752500407 0.43750000000000 0.04651455191361 78.960 > 37 39 Se 0.17257752500407 0.68750000000000 0.04651455191361 78.960 > 37 40 Se 0.17257752500407 0.93750000000000 0.04651455191361 78.960 > 37 41 Se 0.67257752500407 0.18750000000000 0.45348544808639 78.960 > 41 42 Se 0.67257752500407 0.43750000000000 0.45348544808639 78.960 > 41 43 Se 0.67257752500407 0.68750000000000 0.45348544808639 78.960 > 41 44 Se 0.67257752500407 0.93750000000000 0.45348544808639 78.960 > 41 45 Se 0.32742247499593 0.06250000000000 0.54651455191361 78.960 > 45 46 Se 0.32742247499593 0.31250000000000 0.54651455191361 78.960 > 45 47 Se 0.32742247499593 0.56250000000000 0.54651455191361 78.960 > 45 48 Se 0.32742247499593 0.81250000000000 0.54651455191361 78.960 > 45 49 Se 0.68548380286391 0.18750000000000 0.12910231674022 78.960 > 49 50 Se 0.68548380286391 0.43750000000000 0.12910231674022 78.960 > 49 51 Se 0.68548380286391 0.68750000000000 0.12910231674022 78.960 > 49 52 Se 0.68548380286391 0.93750000000000 0.12910231674022 78.960 > 49 53 Se 0.31451619713609 0.06250000000000 0.87089768325978 78.960 > 53 54 Se 0.31451619713609 0.31250000000000 0.87089768325978 78.960 > 53 55 Se 0.31451619713609 0.56250000000000 0.87089768325978 78.960 > 53 56 Se 0.31451619713609 0.81250000000000 0.87089768325978 78.960 > 53 57 Se 0.81451619713609 0.06250000000000 0.62910231674022 78.960 > 57 58 Se 0.81451619713609 0.31250000000000 0.62910231674022 78.960 > 57 59 Se 0.81451619713609 0.56250000000000 0.62910231674022 78.960 > 57 60 Se 0.81451619713609 0.81250000000000 0.62910231674022 78.960 > 57 61 Se 0.18548380286391 0.18750000000000 0.37089768325978 78.960 > 61 62 Se 0.18548380286391 0.43750000000000 0.37089768325978 78.960 > 61 63 Se 0.18548380286391 0.68750000000000 0.37089768325978 78.960 > 61 64 Se 0.18548380286391 0.93750000000000 0.37089768325978 78.960 > 61 65 Se 0.19822281284811 0.18750000000000 0.69203081957855 78.960 > 65 66 Se 0.19822281284811 0.43750000000000 0.69203081957855 78.960 > 65 67 Se 0.19822281284811 0.68750000000000 0.69203081957855 78.960 > 65 68 Se 0.19822281284811 0.93750000000000 0.69203081957855 78.960 > 65 69 Se 0.80177718715189 0.06250000000000 0.30796918042145 78.960 > 69 70 Se 0.80177718715189 0.31250000000000 0.30796918042145 78.960 > 69 71 Se 0.80177718715189 0.56250000000000 0.30796918042145 78.960 > 69 72 Se 0.80177718715189 0.81250000000000 0.30796918042145 78.960 > 69 73 Se 0.30177718715189 0.06250000000000 0.19203081957855 78.960 > 73 74 Se 0.30177718715189 0.31250000000000 0.19203081957855 78.960 > 73 75 Se 0.30177718715189 0.56250000000000 0.19203081957855 78.960 > 73 76 Se 0.30177718715189 0.81250000000000 0.19203081957855 78.960 > 73 77 Se 0.69822281284811 0.18750000000000 0.80796918042145 78.960 > 77 78 Se 0.69822281284811 0.43750000000000 0.80796918042145 78.960 > 77 79 Se 0.69822281284811 0.68750000000000 0.80796918042145 78.960 > 77 80 Se 0.69822281284811 0.93750000000000 0.80796918042145 78.960 > 77 81 Cs 0.09290864738405 0.06250000000000 0.84961460806704 132.905 > 81 82 Cs 0.09290864738405 0.31250000000000 0.84961460806704 132.905 > 81 83 Cs 0.09290864738405 0.56250000000000 0.84961460806704 132.905 > 81 84 Cs 0.09290864738405 0.81250000000000 0.84961460806704 132.905 > 81 85 Cs 0.90709135261595 0.18750000000000 0.15038539193296 132.905 > 85 86 Cs 0.90709135261595 0.43750000000000 0.15038539193296 132.905 > 85 87 Cs 0.90709135261595 0.68750000000000 0.15038539193296 132.905 > 85 88 Cs 0.90709135261595 0.93750000000000 0.15038539193296 132.905 > 85 89 Cs 0.40709135261595 0.18750000000000 0.34961460806704 132.905 > 89 90 Cs 0.40709135261595 0.43750000000000 0.34961460806704 132.905 > 89 91 Cs 0.40709135261595 0.68750000000000 0.34961460806704 132.905 > 89 92 Cs 0.40709135261595 0.93750000000000 0.34961460806704 132.905 > 89 93 Cs 0.59290864738405 0.06250000000000 0.65038539193296 132.905 > 93 94 Cs 0.59290864738405 0.31250000000000 0.65038539193296 132.905 > 93 95 Cs 0.59290864738405 0.56250000000000 0.65038539193296 132.905 > 93 96 Cs 0.59290864738405 0.81250000000000 0.65038539193296 132.905 > 93 97 Er 0.82655242703377 0.18750000000000 0.79975005836936 167.259 > 97 98 Er 0.82655242703377 0.43750000000000 0.79975005836936 167.259 > 97 99 Er 0.82655242703377 0.68750000000000 0.79975005836936 167.259 > 97 100 Er 0.82655242703377 0.93750000000000 0.79975005836936 167.259 > 97 101 Er 0.17344757296623 0.06250000000000 0.20024994163064 167.259 > 101 102 Er 0.17344757296623 0.31250000000000 0.20024994163064 167.259 > 101 103 Er 0.17344757296623 0.56250000000000 0.20024994163064 167.259 > 101 104 Er 0.17344757296623 0.81250000000000 0.20024994163064 167.259 > 101 105 Er 0.67344757296623 0.06250000000000 0.29975005836936 167.259 > 105 106 Er 0.67344757296623 0.31250000000000 0.29975005836936 167.259 > 105 107 Er 0.67344757296623 0.56250000000000 0.29975005836936 167.259 > 105 108 Er 0.67344757296623 0.81250000000000 0.29975005836936 167.259 > 105 109 Er 0.32655242703377 0.18750000000000 0.70024994163064 167.259 > 109 110 Er 0.32655242703377 0.43750000000000 0.70024994163064 167.259 > 109 111 Er 0.32655242703377 0.68750000000000 0.70024994163064 167.259 > 109 112 Er 0.32655242703377 0.93750000000000 0.70024994163064 167.259 > 109 113 Er 0.69908028247886 0.06250000000000 0.96058994481547 167.259 > 113 114 Er 0.69908028247886 0.31250000000000 0.96058994481547 167.259 > 113 115 Er 0.69908028247886 0.56250000000000 0.96058994481547 167.259 > 113 116 Er 0.69908028247886 0.81250000000000 0.96058994481547 167.259 > 113 117 Er 0.30091971752114 0.18750000000000 0.03941005518453 167.259 > 117 118 Er 0.30091971752114 0.43750000000000 0.03941005518453 167.259 > 117 119 Er 0.30091971752114 0.68750000000000 0.03941005518453 167.259 > 117 120 Er 0.30091971752114 0.93750000000000 0.03941005518453 167.259 > 117 121 Er 0.80091971752114 0.18750000000000 0.46058994481547 167.259 > 121 122 Er 0.80091971752114 0.43750000000000 0.46058994481547 167.259 > 121 123 Er 0.80091971752114 0.68750000000000 0.46058994481547 167.259 > 121 124 Er 0.80091971752114 0.93750000000000 0.46058994481547 167.259 > 121 125 Er 0.19908028247886 0.06250000000000 0.53941005518453 167.259 > 125 126 Er 0.19908028247886 0.31250000000000 0.53941005518453 167.259 > 125 127 Er 0.19908028247886 0.56250000000000 0.53941005518453 167.259 > 125 128 Er 0.19908028247886 0.81250000000000 0.53941005518453 167.259 > 125 129 Er 0.05393871232811 0.18750000000000 0.39168608772178 167.259 > 129 130 Er 0.05393871232811 0.43750000000000 0.39168608772178 167.259 > 129 131 Er 0.05393871232811 0.68750000000000 0.39168608772178 167.259 > 129 132 Er 0.05393871232811 0.93750000000000 0.39168608772178 167.259 > 129 133 Er 0.94606128767189 0.06250000000000 0.60831391227822 167.259 > 133 134 Er 0.94606128767189 0.31250000000000 0.60831391227822 167.259 > 133 135 Er 0.94606128767189 0.56250000000000 0.60831391227822 167.259 > 133 136 Er 0.94606128767189 0.81250000000000 0.60831391227822 167.259 > 133 137 Er 0.44606128767189 0.06250000000000 0.89168608772178 167.259 > 137 138 Er 0.44606128767189 0.31250000000000 0.89168608772178 167.259 > 137 139 Er 0.44606128767189 0.56250000000000 0.89168608772178 167.259 > 137 140 Er 0.44606128767189 0.81250000000000 0.89168608772178 167.259 > 137 141 Er 0.55393871232811 0.18750000000000 0.10831391227822 167.259 > 141 142 Er 0.55393871232811 0.43750000000000 0.10831391227822 167.259 > 141 143 Er 0.55393871232811 0.68750000000000 0.10831391227822 167.259 > 141 144 Er 0.55393871232811 0.93750000000000 0.10831391227822 167.259 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4234332 0.0000000 0.0000000 0.0000000 7.4381070 0.0000000 0.0000000 0.0000000 5.7935737 -------------------------- Born effective charges -------------------------- 1 Se -3.7777929 0.0000000 -0.5493742 0.0000000 -2.3381890 0.0000000 0.0080498 0.0000000 -1.6584588 2 Se -3.7777929 0.0000000 -0.5493742 0.0000000 -2.3381890 0.0000000 0.0080498 0.0000000 -1.6584588 3 Se -3.7777929 0.0000000 0.5493742 0.0000000 -2.3381890 0.0000000 -0.0080498 0.0000000 -1.6584588 4 Se -3.7777929 0.0000000 0.5493742 0.0000000 -2.3381890 0.0000000 -0.0080498 0.0000000 -1.6584588 5 Se -2.5817667 0.0000000 0.5475314 0.0000000 -2.8793214 0.0000000 0.3069554 0.0000000 -1.8785973 6 Se -2.5817667 0.0000000 0.5475314 0.0000000 -2.8793214 0.0000000 0.3069554 0.0000000 -1.8785973 7 Se -2.5817667 0.0000000 -0.5475314 0.0000000 -2.8793214 0.0000000 -0.3069554 0.0000000 -1.8785973 8 Se -2.5817667 0.0000000 -0.5475314 0.0000000 -2.8793214 0.0000000 -0.3069554 0.0000000 -1.8785973 9 Se -2.0630478 0.0000000 0.3551110 0.0000000 -2.8846797 0.0000000 0.4392998 0.0000000 -2.2963301 10 Se -2.0630478 0.0000000 0.3551110 0.0000000 -2.8846797 0.0000000 0.4392998 0.0000000 -2.2963301 11 Se -2.0630478 0.0000000 -0.3551110 0.0000000 -2.8846797 0.0000000 -0.4392998 0.0000000 -2.2963301 12 Se -2.0630478 0.0000000 -0.3551110 0.0000000 -2.8846797 0.0000000 -0.4392998 0.0000000 -2.2963301 13 Se -1.7497759 0.0000000 -0.1605920 0.0000000 -3.6670831 0.0000000 0.1143108 0.0000000 -2.6433748 14 Se -1.7497759 0.0000000 -0.1605920 0.0000000 -3.6670831 0.0000000 0.1143108 0.0000000 -2.6433748 15 Se -1.7497759 0.0000000 0.1605920 0.0000000 -3.6670831 0.0000000 -0.1143108 0.0000000 -2.6433748 16 Se -1.7497759 0.0000000 0.1605920 0.0000000 -3.6670831 0.0000000 -0.1143108 0.0000000 -2.6433748 17 Se -2.2610903 0.0000000 -0.5685122 0.0000000 -2.9861716 0.0000000 -0.6581013 0.0000000 -2.0613458 18 Se -2.2610903 0.0000000 -0.5685122 0.0000000 -2.9861716 0.0000000 -0.6581013 0.0000000 -2.0613458 19 Se -2.2610903 0.0000000 0.5685122 0.0000000 -2.9861716 0.0000000 0.6581013 0.0000000 -2.0613458 20 Se -2.2610903 0.0000000 0.5685122 0.0000000 -2.9861716 0.0000000 0.6581013 0.0000000 -2.0613458 21 Cs 1.6012602 0.0000000 0.3169336 0.0000000 1.1722109 0.0000000 0.4008979 0.0000000 1.7855273 22 Cs 1.6012602 0.0000000 0.3169336 0.0000000 1.1722109 0.0000000 0.4008979 0.0000000 1.7855273 23 Cs 1.6012602 0.0000000 -0.3169336 0.0000000 1.1722109 0.0000000 -0.4008979 0.0000000 1.7855273 24 Cs 1.6012602 0.0000000 -0.3169336 0.0000000 1.1722109 0.0000000 -0.4008979 0.0000000 1.7855273 25 Er 3.3541197 0.0000000 -1.3669174 0.0000000 4.4792201 0.0000000 -1.5250445 0.0000000 3.3247412 26 Er 3.3541197 0.0000000 -1.3669174 0.0000000 4.4792201 0.0000000 -1.5250445 0.0000000 3.3247412 27 Er 3.3541197 0.0000000 1.3669174 0.0000000 4.4792201 0.0000000 1.5250445 0.0000000 3.3247412 28 Er 3.3541197 0.0000000 1.3669174 0.0000000 4.4792201 0.0000000 1.5250445 0.0000000 3.3247412 29 Er 3.8325990 0.0000000 -0.9504423 0.0000000 4.6427415 0.0000000 -1.2938023 0.0000000 3.0583038 30 Er 3.8325990 0.0000000 -0.9504423 0.0000000 4.6427415 0.0000000 -1.2938023 0.0000000 3.0583038 31 Er 3.8325990 0.0000000 0.9504423 0.0000000 4.6427415 0.0000000 1.2938023 0.0000000 3.0583038 32 Er 3.8325990 0.0000000 0.9504423 0.0000000 4.6427415 0.0000000 1.2938023 0.0000000 3.0583038 33 Er 3.6454948 0.0000000 -1.1272621 0.0000000 4.4612724 0.0000000 -0.4939856 0.0000000 2.3695346 34 Er 3.6454948 0.0000000 -1.1272621 0.0000000 4.4612724 0.0000000 -0.4939856 0.0000000 2.3695346 35 Er 3.6454948 0.0000000 1.1272621 0.0000000 4.4612724 0.0000000 0.4939856 0.0000000 2.3695346 36 Er 3.6454948 0.0000000 1.1272621 0.0000000 4.4612724 0.0000000 0.4939856 0.0000000 2.3695346 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 2 12 4 ] 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: 0.41, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 42 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 0.640 ( 0.000 0.000 0.000) 0.000 0.661 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 1.018 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.905 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.527 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.047 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.386 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.417 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 5.607 ( 0.000 0.000 0.000) 0.000 5.688 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 6.119 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.299 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( -16.251 0.000 0.000) 16.251 0.399 ( 16.251 0.000 0.000) 16.251 0.403 ( -14.816 0.000 0.000) 14.816 0.403 ( 14.816 0.000 0.000) 14.816 0.685 ( -24.920 0.000 0.000) 24.920 0.685 ( 24.920 0.000 0.000) 24.920 0.930 ( -6.640 0.000 0.000) 6.640 0.930 ( 6.640 0.000 0.000) 6.640 1.117 ( -7.808 0.000 0.000) 7.808 1.117 ( 7.808 0.000 0.000) 7.808 1.186 ( -5.691 0.000 0.000) 5.691 1.186 ( 5.691 0.000 0.000) 5.691 1.276 ( -0.020 0.000 0.000) 0.020 1.276 ( 0.020 0.000 0.000) 0.020 1.328 ( -3.017 0.000 0.000) 3.017 1.328 ( 3.017 0.000 0.000) 3.017 1.392 ( -6.670 0.000 0.000) 6.670 1.392 ( 6.670 0.000 0.000) 6.670 1.464 ( -1.070 0.000 0.000) 1.070 1.464 ( 1.070 0.000 0.000) 1.070 1.521 ( -0.156 0.000 0.000) 0.156 1.521 ( 0.156 0.000 0.000) 0.156 1.639 ( -5.021 0.000 0.000) 5.021 1.639 ( 5.021 0.000 0.000) 5.021 1.666 ( -5.715 0.000 0.000) 5.715 1.666 ( 5.715 0.000 0.000) 5.715 1.718 ( -5.135 0.000 0.000) 5.135 1.718 ( 5.135 0.000 0.000) 5.135 1.935 ( -2.315 0.000 0.000) 2.315 1.935 ( 2.315 0.000 0.000) 2.315 1.992 ( -6.453 0.000 0.000) 6.453 1.992 ( 6.453 0.000 0.000) 6.453 2.011 ( -5.636 0.000 0.000) 5.636 2.011 ( 5.636 0.000 0.000) 5.636 2.075 ( -0.076 0.000 0.000) 0.076 2.075 ( 0.076 0.000 0.000) 0.076 2.102 ( -5.111 0.000 0.000) 5.111 2.102 ( 5.111 0.000 0.000) 5.111 2.450 ( -4.365 0.000 0.000) 4.365 2.450 ( 4.365 0.000 0.000) 4.365 2.471 ( -6.951 0.000 0.000) 6.951 2.471 ( 6.951 0.000 0.000) 6.951 2.860 ( -6.668 0.000 0.000) 6.668 2.860 ( 6.668 0.000 0.000) 6.668 3.133 ( -4.828 0.000 0.000) 4.828 3.133 ( 4.828 0.000 0.000) 4.828 3.416 ( -3.964 0.000 0.000) 3.964 3.416 ( 3.964 0.000 0.000) 3.964 3.601 ( -0.774 0.000 0.000) 0.774 3.601 ( 0.774 0.000 0.000) 0.774 3.665 ( -0.334 0.000 0.000) 0.334 3.665 ( 0.334 0.000 0.000) 0.334 3.829 ( -0.258 0.000 0.000) 0.258 3.829 ( 0.258 0.000 0.000) 0.258 3.876 ( -1.266 0.000 0.000) 1.266 3.876 ( 1.266 0.000 0.000) 1.266 3.907 ( -0.173 0.000 0.000) 0.173 3.907 ( 0.173 0.000 0.000) 0.173 3.920 ( -0.023 0.000 0.000) 0.023 3.920 ( 0.023 0.000 0.000) 0.023 3.995 ( -1.225 0.000 0.000) 1.225 3.995 ( 1.225 0.000 0.000) 1.225 4.024 ( -1.798 0.000 0.000) 1.798 4.024 ( 1.798 0.000 0.000) 1.798 4.139 ( -1.182 0.000 0.000) 1.182 4.139 ( 1.182 0.000 0.000) 1.182 4.183 ( -2.666 0.000 0.000) 2.666 4.183 ( 2.666 0.000 0.000) 2.666 4.310 ( -0.631 0.000 0.000) 0.631 4.310 ( 0.631 0.000 0.000) 0.631 4.318 ( -0.166 0.000 0.000) 0.166 4.318 ( 0.166 0.000 0.000) 0.166 4.336 ( -0.001 0.000 0.000) 0.001 4.336 ( 0.001 0.000 0.000) 0.001 4.431 ( -0.010 0.000 0.000) 0.010 4.431 ( 0.010 0.000 0.000) 0.010 4.433 ( -0.626 0.000 0.000) 0.626 4.433 ( 0.626 0.000 0.000) 0.626 4.458 ( -3.243 0.000 0.000) 3.243 4.458 ( 3.243 0.000 0.000) 3.243 4.463 ( -0.038 0.000 0.000) 0.038 4.463 ( 0.038 0.000 0.000) 0.038 4.559 ( -4.124 0.000 0.000) 4.124 4.559 ( 4.124 0.000 0.000) 4.124 4.659 ( -0.347 0.000 0.000) 0.347 4.659 ( 0.347 0.000 0.000) 0.347 4.869 ( -3.656 0.000 0.000) 3.656 4.869 ( 3.656 0.000 0.000) 3.656 5.006 ( -0.738 0.000 0.000) 0.738 5.006 ( 0.738 0.000 0.000) 0.738 5.061 ( -0.988 0.000 0.000) 0.988 5.061 ( 0.988 0.000 0.000) 0.988 5.217 ( -5.002 0.000 0.000) 5.002 5.217 ( 5.002 0.000 0.000) 5.002 5.287 ( -0.829 0.000 0.000) 0.829 5.287 ( 0.829 0.000 0.000) 0.829 5.479 ( -4.596 0.000 0.000) 4.596 5.479 ( 4.596 0.000 0.000) 4.596 5.540 ( -5.237 0.000 0.000) 5.237 5.540 ( 5.237 0.000 0.000) 5.237 5.656 ( -5.529 0.000 0.000) 5.529 5.656 ( 5.529 0.000 0.000) 5.529 5.736 ( -0.012 0.000 0.000) 0.012 5.736 ( 0.012 0.000 0.000) 0.012 6.015 ( -4.832 0.000 0.000) 4.832 6.015 ( 4.832 0.000 0.000) 4.832 6.451 ( -7.255 0.000 0.000) 7.255 6.451 ( 7.255 0.000 0.000) 7.255 ======================= Grid point 3 (3/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 17.012 0.000) 17.012 0.405 ( 0.000 19.779 0.000) 19.779 0.738 ( 0.000 33.107 0.000) 33.107 0.749 ( 0.000 10.711 0.000) 10.711 0.856 ( 0.000 11.858 0.000) 11.858 0.900 ( 0.000 4.862 0.000) 4.862 0.983 ( 0.000 5.123 0.000) 5.123 1.050 ( 0.000 9.292 0.000) 9.292 1.074 ( 0.000 3.189 0.000) 3.189 1.250 ( 0.000 0.051 0.000) 0.051 1.263 ( 0.000 2.081 0.000) 2.081 1.288 ( 0.000 6.653 0.000) 6.653 1.338 ( 0.000 4.815 0.000) 4.815 1.343 ( 0.000 3.349 0.000) 3.349 1.386 ( 0.000 5.180 0.000) 5.180 1.388 ( 0.000 6.859 0.000) 6.859 1.428 ( 0.000 1.056 0.000) 1.056 1.499 ( 0.000 1.443 0.000) 1.443 1.513 ( 0.000 6.119 0.000) 6.119 1.527 ( 0.000 1.129 0.000) 1.129 1.553 ( 0.000 10.272 0.000) 10.272 1.563 ( 0.000 1.052 0.000) 1.052 1.625 ( 0.000 8.785 0.000) 8.785 1.640 ( 0.000 6.223 0.000) 6.223 1.649 ( 0.000 8.583 0.000) 8.583 1.801 ( 0.000 3.791 0.000) 3.791 1.803 ( 0.000 1.278 0.000) 1.278 1.832 ( 0.000 0.996 0.000) 0.996 1.871 ( 0.000 9.401 0.000) 9.401 1.873 ( 0.000 0.123 0.000) 0.123 1.945 ( 0.000 2.551 0.000) 2.551 2.008 ( 0.000 -1.585 0.000) 1.585 2.033 ( 0.000 10.932 0.000) 10.932 2.043 ( 0.000 -1.756 0.000) 1.756 2.101 ( 0.000 9.407 0.000) 9.407 2.120 ( 0.000 0.245 0.000) 0.245 2.171 ( 0.000 6.881 0.000) 6.881 2.250 ( 0.000 6.059 0.000) 6.059 2.331 ( 0.000 -0.092 0.000) 0.092 2.369 ( 0.000 -1.063 0.000) 1.063 2.466 ( 0.000 -1.264 0.000) 1.264 2.733 ( 0.000 0.887 0.000) 0.887 2.745 ( 0.000 0.670 0.000) 0.670 2.834 ( 0.000 1.221 0.000) 1.221 3.075 ( 0.000 -1.041 0.000) 1.041 3.191 ( 0.000 -1.141 0.000) 1.141 3.310 ( 0.000 -2.819 0.000) 2.819 3.427 ( 0.000 -2.476 0.000) 2.476 3.602 ( 0.000 0.012 0.000) 0.012 3.694 ( 0.000 2.151 0.000) 2.151 3.706 ( 0.000 1.479 0.000) 1.479 3.712 ( 0.000 3.574 0.000) 3.574 3.822 ( 0.000 0.388 0.000) 0.388 3.847 ( 0.000 0.434 0.000) 0.434 3.850 ( 0.000 1.124 0.000) 1.124 3.921 ( 0.000 0.696 0.000) 0.696 3.940 ( 0.000 4.498 0.000) 4.498 3.944 ( 0.000 4.108 0.000) 4.108 3.997 ( 0.000 1.183 0.000) 1.183 4.007 ( 0.000 6.945 0.000) 6.945 4.012 ( 0.000 8.224 0.000) 8.224 4.051 ( 0.000 -0.065 0.000) 0.065 4.064 ( 0.000 2.545 0.000) 2.545 4.129 ( 0.000 -0.975 0.000) 0.975 4.135 ( 0.000 -0.895 0.000) 0.895 4.136 ( 0.000 3.485 0.000) 3.485 4.245 ( 0.000 0.950 0.000) 0.950 4.276 ( 0.000 2.048 0.000) 2.048 4.285 ( 0.000 -0.390 0.000) 0.390 4.306 ( 0.000 2.148 0.000) 2.148 4.308 ( 0.000 0.543 0.000) 0.543 4.362 ( 0.000 3.590 0.000) 3.590 4.365 ( 0.000 3.745 0.000) 3.745 4.382 ( 0.000 -0.203 0.000) 0.203 4.401 ( 0.000 0.631 0.000) 0.631 4.408 ( 0.000 -1.074 0.000) 1.074 4.472 ( 0.000 0.523 0.000) 0.523 4.491 ( 0.000 3.714 0.000) 3.714 4.494 ( 0.000 5.073 0.000) 5.073 4.495 ( 0.000 3.298 0.000) 3.298 4.507 ( 0.000 2.773 0.000) 2.773 4.517 ( 0.000 1.576 0.000) 1.576 4.528 ( 0.000 3.422 0.000) 3.422 4.673 ( 0.000 1.726 0.000) 1.726 4.691 ( 0.000 3.789 0.000) 3.789 4.795 ( 0.000 -1.380 0.000) 1.380 4.820 ( 0.000 0.266 0.000) 0.266 4.915 ( 0.000 -0.647 0.000) 0.647 4.971 ( 0.000 -2.951 0.000) 2.951 5.007 ( 0.000 -1.828 0.000) 1.828 5.045 ( 0.000 -0.022 0.000) 0.022 5.092 ( 0.000 -1.308 0.000) 1.308 5.123 ( 0.000 1.997 0.000) 1.997 5.248 ( 0.000 -2.830 0.000) 2.830 5.323 ( 0.000 -5.174 0.000) 5.174 5.348 ( 0.000 -4.650 0.000) 4.650 5.349 ( 0.000 -3.416 0.000) 3.416 5.378 ( 0.000 -3.107 0.000) 3.107 5.534 ( 0.000 -6.789 0.000) 6.789 5.538 ( 0.000 -6.152 0.000) 6.152 5.566 ( 0.000 -0.880 0.000) 0.880 5.621 ( 0.000 -6.279 0.000) 6.279 5.697 ( 0.000 -5.074 0.000) 5.074 5.917 ( 0.000 -2.985 0.000) 2.985 5.993 ( 0.000 0.358 0.000) 0.358 6.066 ( 0.000 -4.664 0.000) 4.664 6.088 ( 0.000 -3.848 0.000) 3.848 6.289 ( 0.000 -1.018 0.000) 1.018 ======================= Grid point 4 (4/42) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -2.648 12.773 0.000) 13.045 0.539 ( 2.648 12.773 0.000) 13.045 0.594 ( -1.204 11.640 0.000) 11.703 0.594 ( 1.204 11.640 0.000) 11.703 0.939 ( -6.765 15.119 0.000) 16.564 0.939 ( 6.765 15.119 0.000) 16.564 0.996 ( -11.881 12.474 0.000) 17.227 0.996 ( 11.881 12.474 0.000) 17.227 1.182 ( -6.681 3.624 0.000) 7.600 1.182 ( 6.681 3.624 0.000) 7.600 1.262 ( -1.775 8.750 0.000) 8.928 1.262 ( 1.775 8.750 0.000) 8.928 1.319 ( -2.663 1.727 0.000) 3.174 1.319 ( 2.663 1.727 0.000) 3.174 1.372 ( -1.092 3.010 0.000) 3.202 1.372 ( 1.092 3.010 0.000) 3.202 1.436 ( -1.606 5.063 0.000) 5.312 1.436 ( 1.606 5.063 0.000) 5.312 1.480 ( -0.089 3.472 0.000) 3.473 1.480 ( 0.089 3.472 0.000) 3.473 1.583 ( -2.239 4.559 0.000) 5.079 1.583 ( 2.239 4.559 0.000) 5.079 1.642 ( -6.416 1.007 0.000) 6.495 1.642 ( 6.416 1.007 0.000) 6.495 1.709 ( -0.598 3.852 0.000) 3.898 1.709 ( 0.598 3.852 0.000) 3.898 1.826 ( -2.372 8.971 0.000) 9.279 1.826 ( 2.372 8.971 0.000) 9.279 1.969 ( -3.107 -1.528 0.000) 3.462 1.969 ( 3.107 -1.528 0.000) 3.462 1.995 ( -2.077 1.801 0.000) 2.749 1.995 ( 2.077 1.801 0.000) 2.749 2.014 ( -7.886 2.782 0.000) 8.362 2.014 ( 7.886 2.782 0.000) 8.362 2.093 ( -1.967 6.326 0.000) 6.624 2.093 ( 1.967 6.326 0.000) 6.624 2.206 ( -3.010 6.813 0.000) 7.449 2.206 ( 3.010 6.813 0.000) 7.449 2.415 ( -1.046 -1.580 0.000) 1.895 2.415 ( 1.046 -1.580 0.000) 1.895 2.480 ( -10.802 1.582 0.000) 10.917 2.480 ( 10.802 1.582 0.000) 10.917 2.842 ( -6.211 -0.125 0.000) 6.213 2.842 ( 6.211 -0.125 0.000) 6.213 3.121 ( -5.202 -0.922 0.000) 5.283 3.121 ( 5.202 -0.922 0.000) 5.283 3.379 ( -3.588 -2.649 0.000) 4.460 3.379 ( 3.588 -2.649 0.000) 4.460 3.630 ( -2.894 1.678 0.000) 3.345 3.630 ( 2.894 1.678 0.000) 3.345 3.711 ( -0.080 3.246 0.000) 3.247 3.711 ( 0.080 3.246 0.000) 3.247 3.818 ( -0.534 0.670 0.000) 0.857 3.818 ( 0.534 0.670 0.000) 0.857 3.892 ( -1.808 0.788 0.000) 1.972 3.892 ( 1.808 0.788 0.000) 1.972 3.946 ( -0.260 4.139 0.000) 4.148 3.946 ( 0.260 4.139 0.000) 4.148 4.001 ( -0.016 6.434 0.000) 6.434 4.001 ( 0.016 6.434 0.000) 6.434 4.022 ( -1.539 1.555 0.000) 2.188 4.022 ( 1.539 1.555 0.000) 2.188 4.107 ( -2.774 2.540 0.000) 3.762 4.107 ( 2.774 2.540 0.000) 3.762 4.136 ( -0.266 0.600 0.000) 0.656 4.136 ( 0.266 0.600 0.000) 0.656 4.239 ( -1.986 3.893 0.000) 4.370 4.239 ( 1.986 3.893 0.000) 4.370 4.297 ( -0.563 -0.527 0.000) 0.771 4.297 ( 0.563 -0.527 0.000) 0.771 4.325 ( -0.534 0.502 0.000) 0.733 4.325 ( 0.534 0.502 0.000) 0.733 4.364 ( -0.126 3.728 0.000) 3.730 4.364 ( 0.126 3.728 0.000) 3.730 4.442 ( -0.723 0.074 0.000) 0.726 4.442 ( 0.723 0.074 0.000) 0.726 4.485 ( -0.333 3.060 0.000) 3.078 4.485 ( 0.333 3.060 0.000) 3.078 4.501 ( -0.206 2.540 0.000) 2.548 4.501 ( 0.206 2.540 0.000) 2.548 4.512 ( -0.729 2.963 0.000) 3.052 4.512 ( 0.729 2.963 0.000) 3.052 4.585 ( -5.848 3.764 0.000) 6.955 4.585 ( 5.848 3.764 0.000) 6.955 4.708 ( -3.276 2.561 0.000) 4.158 4.708 ( 3.276 2.561 0.000) 4.158 4.863 ( -2.934 -0.476 0.000) 2.972 4.863 ( 2.934 -0.476 0.000) 2.972 4.988 ( -1.046 -1.916 0.000) 2.183 4.988 ( 1.046 -1.916 0.000) 2.183 5.065 ( -1.048 -0.017 0.000) 1.048 5.065 ( 1.048 -0.017 0.000) 1.048 5.199 ( -3.494 -2.071 0.000) 4.062 5.199 ( 3.494 -2.071 0.000) 4.062 5.265 ( -1.127 -1.613 0.000) 1.968 5.265 ( 1.127 -1.613 0.000) 1.968 5.444 ( -0.143 -5.171 0.000) 5.173 5.444 ( 0.143 -5.171 0.000) 5.173 5.514 ( -0.888 -3.151 0.000) 3.274 5.514 ( 0.888 -3.151 0.000) 3.274 5.616 ( -5.953 -5.438 0.000) 8.063 5.616 ( 5.953 -5.438 0.000) 8.063 5.695 ( -5.056 -1.075 0.000) 5.169 5.695 ( 5.056 -1.075 0.000) 5.169 5.994 ( -4.670 -2.038 0.000) 5.095 5.994 ( 4.670 -2.038 0.000) 5.095 6.329 ( -1.514 -7.906 0.000) 8.050 6.329 ( 1.514 -7.906 0.000) 8.050 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 16.512 0.000) 16.512 0.803 ( 0.000 18.559 0.000) 18.559 0.983 ( 0.000 11.837 0.000) 11.837 1.033 ( 0.000 6.944 0.000) 6.944 1.050 ( 0.000 9.461 0.000) 9.461 1.136 ( 0.000 3.370 0.000) 3.370 1.152 ( 0.000 10.089 0.000) 10.089 1.264 ( 0.000 1.982 0.000) 1.982 1.292 ( 0.000 11.344 0.000) 11.344 1.324 ( 0.000 11.097 0.000) 11.097 1.380 ( 0.000 18.089 0.000) 18.089 1.414 ( 0.000 1.915 0.000) 1.915 1.422 ( 0.000 3.743 0.000) 3.743 1.438 ( 0.000 5.336 0.000) 5.336 1.446 ( 0.000 7.203 0.000) 7.203 1.524 ( 0.000 2.382 0.000) 2.382 1.527 ( 0.000 5.730 0.000) 5.730 1.567 ( 0.000 8.184 0.000) 8.184 1.572 ( 0.000 3.399 0.000) 3.399 1.599 ( 0.000 2.593 0.000) 2.593 1.613 ( 0.000 3.925 0.000) 3.925 1.733 ( 0.000 5.236 0.000) 5.236 1.824 ( 0.000 5.449 0.000) 5.449 1.832 ( 0.000 4.237 0.000) 4.237 1.856 ( 0.000 9.375 0.000) 9.375 1.865 ( 0.000 3.110 0.000) 3.110 1.865 ( 0.000 5.889 0.000) 5.889 1.879 ( 0.000 8.996 0.000) 8.996 1.965 ( 0.000 8.499 0.000) 8.499 1.979 ( 0.000 -1.389 0.000) 1.389 2.018 ( 0.000 4.650 0.000) 4.650 2.048 ( 0.000 6.771 0.000) 6.771 2.148 ( 0.000 13.233 0.000) 13.233 2.189 ( 0.000 6.812 0.000) 6.812 2.210 ( 0.000 -0.579 0.000) 0.579 2.211 ( 0.000 4.896 0.000) 4.896 2.335 ( 0.000 8.895 0.000) 8.895 2.381 ( 0.000 5.230 0.000) 5.230 2.412 ( 0.000 9.033 0.000) 9.033 2.465 ( 0.000 11.610 0.000) 11.610 2.468 ( 0.000 3.165 0.000) 3.165 2.801 ( 0.000 5.141 0.000) 5.141 2.811 ( 0.000 7.244 0.000) 7.244 2.884 ( 0.000 3.741 0.000) 3.741 3.057 ( 0.000 -0.275 0.000) 0.275 3.165 ( 0.000 -1.264 0.000) 1.264 3.228 ( 0.000 -5.020 0.000) 5.020 3.374 ( 0.000 -2.895 0.000) 2.895 3.643 ( 0.000 3.671 0.000) 3.671 3.739 ( 0.000 1.472 0.000) 1.472 3.749 ( 0.000 3.102 0.000) 3.102 3.784 ( 0.000 3.247 0.000) 3.247 3.844 ( 0.000 1.649 0.000) 1.649 3.861 ( 0.000 0.206 0.000) 0.206 3.910 ( 0.000 4.169 0.000) 4.169 3.931 ( 0.000 0.249 0.000) 0.249 4.012 ( 0.000 0.814 0.000) 0.814 4.022 ( 0.000 2.997 0.000) 2.997 4.036 ( 0.000 3.907 0.000) 3.907 4.053 ( 0.000 -0.248 0.000) 0.248 4.088 ( 0.000 0.581 0.000) 0.581 4.107 ( 0.000 -0.575 0.000) 0.575 4.111 ( 0.000 -0.434 0.000) 0.434 4.127 ( 0.000 4.359 0.000) 4.359 4.208 ( 0.000 7.686 0.000) 7.686 4.239 ( 0.000 2.845 0.000) 2.845 4.244 ( 0.000 -1.304 0.000) 1.304 4.264 ( 0.000 -1.315 0.000) 1.315 4.302 ( 0.000 3.921 0.000) 3.921 4.340 ( 0.000 1.783 0.000) 1.783 4.376 ( 0.000 -1.941 0.000) 1.941 4.382 ( 0.000 0.558 0.000) 0.558 4.390 ( 0.000 3.144 0.000) 3.144 4.416 ( 0.000 0.941 0.000) 0.941 4.426 ( 0.000 0.758 0.000) 0.758 4.451 ( 0.000 4.021 0.000) 4.021 4.475 ( 0.000 -0.116 0.000) 0.116 4.477 ( 0.000 0.580 0.000) 0.580 4.562 ( 0.000 2.143 0.000) 2.143 4.566 ( 0.000 1.904 0.000) 1.904 4.576 ( 0.000 2.684 0.000) 2.684 4.603 ( 0.000 4.668 0.000) 4.668 4.684 ( 0.000 9.796 0.000) 9.796 4.692 ( 0.000 0.337 0.000) 0.337 4.725 ( 0.000 -0.760 0.000) 0.760 4.826 ( 0.000 -0.129 0.000) 0.129 4.832 ( 0.000 4.363 0.000) 4.363 4.875 ( 0.000 -6.166 0.000) 6.166 4.906 ( 0.000 -0.343 0.000) 0.343 4.940 ( 0.000 -4.684 0.000) 4.684 5.058 ( 0.000 1.682 0.000) 1.682 5.063 ( 0.000 -1.415 0.000) 1.415 5.162 ( 0.000 -4.546 0.000) 4.546 5.169 ( 0.000 1.447 0.000) 1.447 5.188 ( 0.000 -6.944 0.000) 6.944 5.229 ( 0.000 -6.284 0.000) 6.284 5.265 ( 0.000 -3.684 0.000) 3.684 5.318 ( 0.000 -4.794 0.000) 4.794 5.360 ( 0.000 -6.940 0.000) 6.940 5.375 ( 0.000 -8.822 0.000) 8.822 5.420 ( 0.000 -11.804 0.000) 11.804 5.453 ( 0.000 -9.176 0.000) 9.176 5.668 ( 0.000 1.215 0.000) 1.215 5.846 ( 0.000 -3.891 0.000) 3.891 5.961 ( 0.000 -4.766 0.000) 4.766 5.983 ( 0.000 -1.400 0.000) 1.400 5.998 ( 0.000 -4.699 0.000) 4.699 6.253 ( 0.000 -2.589 0.000) 2.589 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -9.076 12.898 0.000) 15.772 0.814 ( 9.076 12.898 0.000) 15.772 0.881 ( -4.961 15.468 0.000) 16.244 0.881 ( 4.961 15.468 0.000) 16.244 1.093 ( -2.274 7.094 0.000) 7.450 1.093 ( 2.274 7.094 0.000) 7.450 1.263 ( -1.818 4.815 0.000) 5.147 1.263 ( 1.818 4.815 0.000) 5.147 1.336 ( -0.679 5.967 0.000) 6.005 1.336 ( 0.679 5.967 0.000) 6.005 1.387 ( -0.675 5.419 0.000) 5.461 1.387 ( 0.675 5.419 0.000) 5.461 1.438 ( -1.296 8.267 0.000) 8.368 1.438 ( 1.296 8.267 0.000) 8.368 1.499 ( -3.622 10.054 0.000) 10.686 1.499 ( 3.622 10.054 0.000) 10.686 1.556 ( -1.088 4.879 0.000) 4.999 1.556 ( 1.088 4.879 0.000) 4.999 1.586 ( -1.118 4.925 0.000) 5.051 1.586 ( 1.118 4.925 0.000) 5.051 1.703 ( -0.355 9.099 0.000) 9.106 1.703 ( 0.355 9.099 0.000) 9.106 1.721 ( -5.083 7.625 0.000) 9.163 1.721 ( 5.083 7.625 0.000) 9.163 1.792 ( -4.058 4.205 0.000) 5.843 1.792 ( 4.058 4.205 0.000) 5.843 1.930 ( -1.734 0.018 0.000) 1.734 1.930 ( 1.734 0.018 0.000) 1.734 1.983 ( -0.281 3.341 0.000) 3.352 1.983 ( 0.281 3.341 0.000) 3.352 2.072 ( -1.100 5.980 0.000) 6.081 2.072 ( 1.100 5.980 0.000) 6.081 2.164 ( -1.905 10.956 0.000) 11.120 2.164 ( 1.905 10.956 0.000) 11.120 2.212 ( -0.003 2.067 0.000) 2.067 2.212 ( 0.003 2.067 0.000) 2.067 2.350 ( -1.159 7.999 0.000) 8.082 2.350 ( 1.159 7.999 0.000) 8.082 2.466 ( -0.410 6.738 0.000) 6.751 2.466 ( 0.410 6.738 0.000) 6.751 2.579 ( -10.741 8.705 0.000) 13.826 2.579 ( 10.741 8.705 0.000) 13.826 2.880 ( -4.959 4.212 0.000) 6.506 2.880 ( 4.959 4.212 0.000) 6.506 3.101 ( -4.835 -0.898 0.000) 4.918 3.101 ( 4.835 -0.898 0.000) 4.918 3.312 ( -4.522 -3.892 0.000) 5.966 3.312 ( 4.522 -3.892 0.000) 5.966 3.680 ( -2.839 3.127 0.000) 4.224 3.680 ( 2.839 3.127 0.000) 4.224 3.776 ( -0.691 2.867 0.000) 2.949 3.776 ( 0.691 2.867 0.000) 2.949 3.850 ( -0.613 1.680 0.000) 1.788 3.850 ( 0.613 1.680 0.000) 1.788 3.916 ( -0.685 1.692 0.000) 1.825 3.916 ( 0.685 1.692 0.000) 1.825 4.020 ( -0.611 1.692 0.000) 1.798 4.020 ( 0.611 1.692 0.000) 1.798 4.044 ( -0.270 2.089 0.000) 2.106 4.044 ( 0.270 2.089 0.000) 2.106 4.097 ( -0.705 1.743 0.000) 1.880 4.097 ( 0.705 1.743 0.000) 1.880 4.116 ( -0.897 0.078 0.000) 0.900 4.116 ( 0.897 0.078 0.000) 0.900 4.218 ( -0.018 3.763 0.000) 3.763 4.218 ( 0.018 3.763 0.000) 3.763 4.289 ( -1.899 0.971 0.000) 2.133 4.289 ( 1.899 0.971 0.000) 2.133 4.304 ( -2.421 2.204 0.000) 3.274 4.304 ( 2.421 2.204 0.000) 3.274 4.350 ( -1.460 1.482 0.000) 2.080 4.350 ( 1.460 1.482 0.000) 2.080 4.434 ( -0.870 -0.229 0.000) 0.900 4.434 ( 0.870 -0.229 0.000) 0.900 4.440 ( -0.834 2.346 0.000) 2.490 4.440 ( 0.834 2.346 0.000) 2.490 4.486 ( -0.041 0.185 0.000) 0.189 4.486 ( 0.041 0.185 0.000) 0.189 4.564 ( -0.128 2.167 0.000) 2.171 4.564 ( 0.128 2.167 0.000) 2.171 4.592 ( -1.063 3.408 0.000) 3.570 4.592 ( 1.063 3.408 0.000) 3.570 4.713 ( -1.380 1.784 0.000) 2.255 4.713 ( 1.380 1.784 0.000) 2.255 4.735 ( -4.636 6.521 0.000) 8.001 4.735 ( 4.636 6.521 0.000) 8.001 4.842 ( -1.079 -2.530 0.000) 2.751 4.842 ( 1.079 -2.530 0.000) 2.751 4.927 ( -0.897 -3.230 0.000) 3.352 4.927 ( 0.897 -3.230 0.000) 3.352 5.053 ( -0.776 -1.090 0.000) 1.338 5.053 ( 0.776 -1.090 0.000) 1.338 5.131 ( -0.348 -3.663 0.000) 3.680 5.131 ( 0.348 -3.663 0.000) 3.680 5.243 ( -1.695 -1.238 0.000) 2.099 5.243 ( 1.695 -1.238 0.000) 2.099 5.299 ( -1.185 -7.723 0.000) 7.814 5.299 ( 1.185 -7.723 0.000) 7.814 5.391 ( -1.976 -7.916 0.000) 8.159 5.391 ( 1.976 -7.916 0.000) 8.159 5.432 ( -2.417 -9.872 0.000) 10.164 5.432 ( 2.417 -9.872 0.000) 10.164 5.710 ( -5.329 0.986 0.000) 5.420 5.710 ( 5.329 0.986 0.000) 5.420 5.934 ( -3.906 -3.687 0.000) 5.372 5.934 ( 3.906 -3.687 0.000) 5.372 6.196 ( -5.905 -5.116 0.000) 7.813 6.196 ( 5.905 -5.116 0.000) 7.813 ======================= Grid point 9 (7/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.000 12.136 0.000) 12.136 1.124 ( 0.000 8.488 0.000) 8.488 1.181 ( 0.000 6.554 0.000) 6.554 1.184 ( 0.000 11.035 0.000) 11.035 1.199 ( 0.000 3.098 0.000) 3.098 1.258 ( 0.000 9.563 0.000) 9.563 1.356 ( 0.000 7.635 0.000) 7.635 1.374 ( 0.000 10.300 0.000) 10.300 1.430 ( 0.000 3.563 0.000) 3.563 1.498 ( 0.000 3.357 0.000) 3.357 1.498 ( 0.000 8.121 0.000) 8.121 1.515 ( 0.000 4.149 0.000) 4.149 1.524 ( 0.000 8.968 0.000) 8.968 1.562 ( 0.000 4.516 0.000) 4.516 1.629 ( 0.000 4.635 0.000) 4.635 1.634 ( 0.000 4.827 0.000) 4.827 1.634 ( 0.000 7.058 0.000) 7.058 1.640 ( 0.000 3.080 0.000) 3.080 1.664 ( 0.000 3.901 0.000) 3.901 1.690 ( 0.000 3.117 0.000) 3.117 1.701 ( 0.000 5.152 0.000) 5.152 1.858 ( 0.000 -0.216 0.000) 0.216 1.867 ( 0.000 1.264 0.000) 1.264 1.898 ( 0.000 3.735 0.000) 3.735 1.949 ( 0.000 2.118 0.000) 2.118 1.958 ( 0.000 0.534 0.000) 0.534 1.973 ( 0.000 3.313 0.000) 3.313 1.998 ( 0.000 4.579 0.000) 4.579 2.035 ( 0.000 16.395 0.000) 16.395 2.099 ( 0.000 3.861 0.000) 3.861 2.170 ( 0.000 2.272 0.000) 2.272 2.204 ( 0.000 3.445 0.000) 3.445 2.242 ( 0.000 7.849 0.000) 7.849 2.338 ( 0.000 7.340 0.000) 7.340 2.340 ( 0.000 7.157 0.000) 7.157 2.391 ( 0.000 9.785 0.000) 9.785 2.515 ( 0.000 10.746 0.000) 10.746 2.525 ( 0.000 9.086 0.000) 9.086 2.595 ( 0.000 7.230 0.000) 7.230 2.614 ( 0.000 9.593 0.000) 9.593 2.720 ( 0.000 11.498 0.000) 11.498 2.918 ( 0.000 4.219 0.000) 4.219 2.979 ( 0.000 4.153 0.000) 4.153 3.006 ( 0.000 10.041 0.000) 10.041 3.090 ( 0.000 4.283 0.000) 4.283 3.113 ( 0.000 -5.124 0.000) 5.124 3.143 ( 0.000 -0.702 0.000) 0.702 3.310 ( 0.000 -3.142 0.000) 3.142 3.730 ( 0.000 4.296 0.000) 4.296 3.760 ( 0.000 0.533 0.000) 0.533 3.816 ( 0.000 2.930 0.000) 2.930 3.825 ( 0.000 -0.544 0.000) 0.544 3.849 ( 0.000 0.036 0.000) 0.036 3.887 ( 0.000 2.558 0.000) 2.558 3.931 ( 0.000 -0.347 0.000) 0.347 3.997 ( 0.000 3.482 0.000) 3.482 4.025 ( 0.000 -1.996 0.000) 1.996 4.027 ( 0.000 0.525 0.000) 0.525 4.066 ( 0.000 1.434 0.000) 1.434 4.076 ( 0.000 0.486 0.000) 0.486 4.101 ( 0.000 0.158 0.000) 0.158 4.124 ( 0.000 1.352 0.000) 1.352 4.125 ( 0.000 2.994 0.000) 2.994 4.199 ( 0.000 -2.405 0.000) 2.405 4.202 ( 0.000 3.041 0.000) 3.041 4.236 ( 0.000 -1.201 0.000) 1.201 4.247 ( 0.000 -0.428 0.000) 0.428 4.314 ( 0.000 2.361 0.000) 2.361 4.332 ( 0.000 -2.253 0.000) 2.253 4.339 ( 0.000 -1.122 0.000) 1.122 4.352 ( 0.000 -5.043 0.000) 5.043 4.368 ( 0.000 1.744 0.000) 1.744 4.445 ( 0.000 4.208 0.000) 4.208 4.447 ( 0.000 1.355 0.000) 1.355 4.451 ( 0.000 1.217 0.000) 1.217 4.498 ( 0.000 1.169 0.000) 1.169 4.503 ( 0.000 1.545 0.000) 1.545 4.519 ( 0.000 2.358 0.000) 2.358 4.534 ( 0.000 -3.141 0.000) 3.141 4.571 ( 0.000 -0.437 0.000) 0.437 4.621 ( 0.000 -4.285 0.000) 4.285 4.644 ( 0.000 2.198 0.000) 2.198 4.725 ( 0.000 0.083 0.000) 0.083 4.736 ( 0.000 -5.743 0.000) 5.743 4.739 ( 0.000 3.995 0.000) 3.995 4.810 ( 0.000 0.663 0.000) 0.663 4.851 ( 0.000 4.690 0.000) 4.690 4.869 ( 0.000 -0.820 0.000) 0.820 4.878 ( 0.000 -0.713 0.000) 0.713 4.891 ( 0.000 -1.036 0.000) 1.036 5.027 ( 0.000 -2.767 0.000) 2.767 5.085 ( 0.000 -2.430 0.000) 2.430 5.087 ( 0.000 -2.456 0.000) 2.456 5.098 ( 0.000 -2.033 0.000) 2.033 5.125 ( 0.000 -8.888 0.000) 8.888 5.134 ( 0.000 -3.171 0.000) 3.171 5.146 ( 0.000 1.460 0.000) 1.460 5.176 ( 0.000 -9.813 0.000) 9.813 5.217 ( 0.000 -5.515 0.000) 5.515 5.243 ( 0.000 -1.338 0.000) 1.338 5.291 ( 0.000 -4.289 0.000) 4.289 5.333 ( 0.000 0.214 0.000) 0.214 5.687 ( 0.000 0.063 0.000) 0.063 5.757 ( 0.000 -4.919 0.000) 4.919 5.885 ( 0.000 -2.773 0.000) 2.773 5.897 ( 0.000 -5.130 0.000) 5.130 5.935 ( 0.000 -3.240 0.000) 3.240 6.176 ( 0.000 -5.096 0.000) 5.096 ======================= Grid point 10 (8/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -4.345 9.123 0.000) 10.105 1.046 ( 4.345 9.123 0.000) 10.105 1.169 ( -1.027 10.117 0.000) 10.169 1.169 ( 1.027 10.117 0.000) 10.169 1.236 ( -0.994 7.715 0.000) 7.779 1.236 ( 0.994 7.715 0.000) 7.779 1.367 ( -0.932 5.445 0.000) 5.524 1.367 ( 0.932 5.445 0.000) 5.524 1.454 ( -0.926 6.983 0.000) 7.045 1.454 ( 0.926 6.983 0.000) 7.045 1.502 ( -0.850 6.270 0.000) 6.327 1.502 ( 0.850 6.270 0.000) 6.327 1.588 ( -1.198 4.771 0.000) 4.919 1.588 ( 1.198 4.771 0.000) 4.919 1.613 ( -1.991 3.638 0.000) 4.147 1.613 ( 1.991 3.638 0.000) 4.147 1.650 ( -0.988 4.961 0.000) 5.058 1.650 ( 0.988 4.961 0.000) 5.058 1.686 ( -0.302 5.647 0.000) 5.655 1.686 ( 0.302 5.647 0.000) 5.655 1.782 ( -3.713 0.642 0.000) 3.768 1.782 ( 3.713 0.642 0.000) 3.768 1.830 ( -1.071 3.822 0.000) 3.969 1.830 ( 1.071 3.822 0.000) 3.969 1.944 ( -0.822 1.838 0.000) 2.013 1.944 ( 0.822 1.838 0.000) 2.013 2.029 ( -1.599 4.341 0.000) 4.626 2.029 ( 1.599 4.341 0.000) 4.626 2.091 ( -0.064 10.586 0.000) 10.587 2.091 ( 0.064 10.586 0.000) 10.587 2.175 ( -3.522 5.655 0.000) 6.662 2.175 ( 3.522 5.655 0.000) 6.662 2.233 ( -2.539 3.194 0.000) 4.081 2.233 ( 2.539 3.194 0.000) 4.081 2.401 ( -3.832 10.123 0.000) 10.824 2.401 ( 3.832 10.123 0.000) 10.824 2.528 ( -0.066 8.766 0.000) 8.767 2.528 ( 0.066 8.766 0.000) 8.767 2.629 ( -6.543 7.917 0.000) 10.270 2.629 ( 6.543 7.917 0.000) 10.270 2.770 ( -8.041 7.819 0.000) 11.216 2.770 ( 8.041 7.819 0.000) 11.216 3.019 ( -1.114 8.427 0.000) 8.500 3.019 ( 1.114 8.427 0.000) 8.500 3.089 ( -3.743 -0.086 0.000) 3.744 3.089 ( 3.743 -0.086 0.000) 3.744 3.229 ( -5.779 -3.606 0.000) 6.812 3.229 ( 5.779 -3.606 0.000) 6.812 3.742 ( -1.042 2.409 0.000) 2.624 3.742 ( 1.042 2.409 0.000) 2.624 3.822 ( -0.388 1.724 0.000) 1.767 3.822 ( 0.388 1.724 0.000) 1.767 3.866 ( -1.354 -0.000 0.000) 1.354 3.866 ( 1.354 -0.000 0.000) 1.354 3.963 ( -2.125 2.548 0.000) 3.318 3.963 ( 2.125 2.548 0.000) 3.318 4.026 ( -0.163 -0.480 0.000) 0.507 4.026 ( 0.163 -0.480 0.000) 0.507 4.080 ( -0.381 0.820 0.000) 0.904 4.080 ( 0.381 0.820 0.000) 0.904 4.117 ( -0.666 1.127 0.000) 1.309 4.117 ( 0.666 1.127 0.000) 1.309 4.136 ( -1.707 1.525 0.000) 2.289 4.136 ( 1.707 1.525 0.000) 2.289 4.232 ( -0.548 -0.539 0.000) 0.769 4.232 ( 0.548 -0.539 0.000) 0.769 4.307 ( -2.084 -0.038 0.000) 2.084 4.307 ( 2.084 -0.038 0.000) 2.084 4.314 ( -0.639 -1.351 0.000) 1.494 4.314 ( 0.639 -1.351 0.000) 1.494 4.366 ( -1.275 -0.661 0.000) 1.436 4.366 ( 1.275 -0.661 0.000) 1.436 4.457 ( -0.021 2.066 0.000) 2.066 4.457 ( 0.021 2.066 0.000) 2.066 4.473 ( -2.164 1.829 0.000) 2.833 4.473 ( 2.164 1.829 0.000) 2.833 4.515 ( -0.503 1.625 0.000) 1.701 4.515 ( 0.503 1.625 0.000) 1.701 4.547 ( -1.519 -3.426 0.000) 3.748 4.547 ( 1.519 -3.426 0.000) 3.748 4.631 ( -0.953 -0.229 0.000) 0.980 4.631 ( 0.953 -0.229 0.000) 0.980 4.725 ( -0.174 -1.476 0.000) 1.487 4.725 ( 0.174 -1.476 0.000) 1.487 4.778 ( -2.222 1.301 0.000) 2.575 4.778 ( 2.222 1.301 0.000) 2.575 4.868 ( -0.871 2.759 0.000) 2.893 4.868 ( 0.871 2.759 0.000) 2.893 4.886 ( -0.442 -1.059 0.000) 1.147 4.886 ( 0.442 -1.059 0.000) 1.147 5.027 ( -1.475 -1.951 0.000) 2.445 5.027 ( 1.475 -1.951 0.000) 2.445 5.076 ( -0.297 -1.418 0.000) 1.448 5.076 ( 0.297 -1.418 0.000) 1.448 5.139 ( -1.145 -7.226 0.000) 7.316 5.139 ( 1.145 -7.226 0.000) 7.316 5.170 ( -1.511 -4.205 0.000) 4.468 5.170 ( 1.511 -4.205 0.000) 4.468 5.234 ( -2.880 -5.499 0.000) 6.208 5.234 ( 2.880 -5.499 0.000) 6.208 5.329 ( -2.388 -0.922 0.000) 2.560 5.329 ( 2.388 -0.922 0.000) 2.560 5.713 ( -2.690 -1.104 0.000) 2.907 5.713 ( 2.690 -1.104 0.000) 2.907 5.851 ( -2.648 -4.127 0.000) 4.903 5.851 ( 2.648 -4.127 0.000) 4.903 6.098 ( -6.425 -4.981 0.000) 8.129 6.098 ( 6.425 -4.981 0.000) 8.129 ======================= Grid point 12 (9/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 5.173 0.000) 5.173 1.199 ( 0.000 1.458 0.000) 1.458 1.252 ( 0.000 0.970 0.000) 0.970 1.256 ( 0.000 1.890 0.000) 1.890 1.413 ( 0.000 8.578 0.000) 8.578 1.432 ( 0.000 7.538 0.000) 7.538 1.522 ( 0.000 5.069 0.000) 5.069 1.523 ( 0.000 3.739 0.000) 3.739 1.524 ( 0.000 6.594 0.000) 6.594 1.554 ( 0.000 2.204 0.000) 2.204 1.581 ( 0.000 4.237 0.000) 4.237 1.638 ( 0.000 1.221 0.000) 1.221 1.694 ( 0.000 7.868 0.000) 7.868 1.700 ( 0.000 9.324 0.000) 9.324 1.717 ( 0.000 2.137 0.000) 2.137 1.720 ( 0.000 5.686 0.000) 5.686 1.741 ( 0.000 5.633 0.000) 5.633 1.756 ( 0.000 8.031 0.000) 8.031 1.759 ( 0.000 3.573 0.000) 3.573 1.776 ( 0.000 6.286 0.000) 6.286 1.813 ( 0.000 5.495 0.000) 5.495 1.841 ( 0.000 0.712 0.000) 0.712 1.883 ( 0.000 0.813 0.000) 0.813 1.937 ( 0.000 0.930 0.000) 0.930 2.000 ( 0.000 3.089 0.000) 3.089 2.022 ( 0.000 4.103 0.000) 4.103 2.027 ( 0.000 2.389 0.000) 2.389 2.063 ( 0.000 1.946 0.000) 1.946 2.158 ( 0.000 1.965 0.000) 1.965 2.193 ( 0.000 1.262 0.000) 1.262 2.275 ( 0.000 4.866 0.000) 4.866 2.298 ( 0.000 4.147 0.000) 4.147 2.309 ( 0.000 0.986 0.000) 0.986 2.453 ( 0.000 3.420 0.000) 3.420 2.520 ( 0.000 1.560 0.000) 1.560 2.534 ( 0.000 11.982 0.000) 11.982 2.688 ( 0.000 6.447 0.000) 6.447 2.701 ( 0.000 5.361 0.000) 5.361 2.789 ( 0.000 6.805 0.000) 6.805 2.797 ( 0.000 12.386 0.000) 12.386 2.891 ( 0.000 3.637 0.000) 3.637 2.907 ( 0.000 -8.048 0.000) 8.048 2.971 ( 0.000 2.940 0.000) 2.940 3.109 ( 0.000 -0.116 0.000) 0.116 3.146 ( 0.000 5.134 0.000) 5.134 3.195 ( 0.000 5.278 0.000) 5.278 3.202 ( 0.000 5.068 0.000) 5.068 3.253 ( 0.000 -2.237 0.000) 2.237 3.764 ( 0.000 0.047 0.000) 0.047 3.796 ( 0.000 -0.833 0.000) 0.833 3.806 ( 0.000 2.862 0.000) 2.862 3.852 ( 0.000 0.582 0.000) 0.582 3.855 ( 0.000 -0.006 0.000) 0.006 3.914 ( 0.000 -1.117 0.000) 1.117 3.930 ( 0.000 0.629 0.000) 0.629 3.992 ( 0.000 -1.057 0.000) 1.057 4.020 ( 0.000 -1.597 0.000) 1.597 4.035 ( 0.000 0.446 0.000) 0.446 4.075 ( 0.000 -0.395 0.000) 0.395 4.094 ( 0.000 1.644 0.000) 1.644 4.111 ( 0.000 0.632 0.000) 0.632 4.144 ( 0.000 0.389 0.000) 0.389 4.173 ( 0.000 0.020 0.000) 0.020 4.194 ( 0.000 2.582 0.000) 2.582 4.208 ( 0.000 -2.761 0.000) 2.761 4.217 ( 0.000 -1.342 0.000) 1.342 4.247 ( 0.000 -3.126 0.000) 3.126 4.256 ( 0.000 0.491 0.000) 0.491 4.288 ( 0.000 -1.929 0.000) 1.929 4.293 ( 0.000 -3.068 0.000) 3.068 4.336 ( 0.000 0.604 0.000) 0.604 4.382 ( 0.000 -5.368 0.000) 5.368 4.411 ( 0.000 0.470 0.000) 0.470 4.433 ( 0.000 -1.731 0.000) 1.731 4.497 ( 0.000 0.823 0.000) 0.823 4.525 ( 0.000 0.856 0.000) 0.856 4.534 ( 0.000 1.753 0.000) 1.753 4.546 ( 0.000 3.095 0.000) 3.095 4.546 ( 0.000 3.513 0.000) 3.513 4.586 ( 0.000 1.669 0.000) 1.669 4.587 ( 0.000 1.763 0.000) 1.763 4.658 ( 0.000 -0.180 0.000) 0.180 4.660 ( 0.000 -1.591 0.000) 1.591 4.683 ( 0.000 -3.951 0.000) 3.951 4.814 ( 0.000 2.869 0.000) 2.869 4.838 ( 0.000 1.462 0.000) 1.462 4.854 ( 0.000 0.241 0.000) 0.241 4.873 ( 0.000 -0.771 0.000) 0.771 4.874 ( 0.000 -0.060 0.000) 0.060 4.880 ( 0.000 -2.130 0.000) 2.130 4.938 ( 0.000 -2.120 0.000) 2.120 5.003 ( 0.000 -2.102 0.000) 2.102 5.027 ( 0.000 -2.249 0.000) 2.249 5.061 ( 0.000 -0.953 0.000) 0.953 5.080 ( 0.000 -0.380 0.000) 0.380 5.089 ( 0.000 -0.422 0.000) 0.422 5.091 ( 0.000 -0.487 0.000) 0.487 5.146 ( 0.000 -1.335 0.000) 1.335 5.181 ( 0.000 -2.038 0.000) 2.038 5.205 ( 0.000 2.179 0.000) 2.179 5.273 ( 0.000 -0.803 0.000) 0.803 5.341 ( 0.000 0.510 0.000) 0.510 5.635 ( 0.000 -7.111 0.000) 7.111 5.651 ( 0.000 -4.119 0.000) 4.119 5.793 ( 0.000 -4.507 0.000) 4.507 5.828 ( 0.000 -3.155 0.000) 3.155 5.855 ( 0.000 -4.321 0.000) 4.321 6.044 ( 0.000 -7.524 0.000) 7.524 ======================= Grid point 13 (10/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -0.850 3.917 0.000) 4.008 1.179 ( 0.850 3.917 0.000) 4.008 1.256 ( -0.197 1.151 0.000) 1.167 1.256 ( 0.197 1.151 0.000) 1.167 1.421 ( -0.629 7.745 0.000) 7.771 1.421 ( 0.629 7.745 0.000) 7.771 1.482 ( -0.086 5.283 0.000) 5.284 1.482 ( 0.086 5.283 0.000) 5.284 1.581 ( -1.821 1.688 0.000) 2.483 1.581 ( 1.821 1.688 0.000) 2.483 1.621 ( -3.642 7.943 0.000) 8.738 1.621 ( 3.642 7.943 0.000) 8.738 1.664 ( -2.721 4.674 0.000) 5.409 1.664 ( 2.721 4.674 0.000) 5.409 1.743 ( -1.209 7.057 0.000) 7.160 1.743 ( 1.209 7.057 0.000) 7.160 1.761 ( -0.023 3.532 0.000) 3.532 1.761 ( 0.023 3.532 0.000) 3.532 1.772 ( -1.398 2.337 0.000) 2.723 1.772 ( 1.398 2.337 0.000) 2.723 1.808 ( -0.019 5.538 0.000) 5.538 1.808 ( 0.019 5.538 0.000) 5.538 1.903 ( -1.996 2.844 0.000) 3.475 1.903 ( 1.996 2.844 0.000) 3.475 1.996 ( -0.052 3.231 0.000) 3.231 1.996 ( 0.052 3.231 0.000) 3.231 2.084 ( -0.461 1.855 0.000) 1.911 2.084 ( 0.461 1.855 0.000) 1.911 2.155 ( -0.938 1.187 0.000) 1.513 2.155 ( 0.938 1.187 0.000) 1.513 2.299 ( -0.468 2.648 0.000) 2.689 2.299 ( 0.468 2.648 0.000) 2.689 2.347 ( -4.748 4.823 0.000) 6.768 2.347 ( 4.748 4.823 0.000) 6.768 2.601 ( -2.168 7.404 0.000) 7.715 2.601 ( 2.168 7.404 0.000) 7.715 2.696 ( -0.900 7.259 0.000) 7.314 2.696 ( 0.900 7.259 0.000) 7.314 2.735 ( -5.459 3.006 0.000) 6.232 2.735 ( 5.459 3.006 0.000) 6.232 2.880 ( -2.515 3.258 0.000) 4.116 2.880 ( 2.515 3.258 0.000) 4.116 3.090 ( -2.761 -0.165 0.000) 2.766 3.090 ( 2.761 -0.165 0.000) 2.766 3.159 ( -2.652 3.783 0.000) 4.620 3.159 ( 2.652 3.783 0.000) 4.620 3.210 ( -1.345 2.840 0.000) 3.143 3.210 ( 1.345 2.840 0.000) 3.143 3.765 ( -0.302 0.226 0.000) 0.377 3.765 ( 0.302 0.226 0.000) 0.377 3.852 ( -0.040 0.546 0.000) 0.548 3.852 ( 0.040 0.546 0.000) 0.548 3.864 ( -2.100 0.517 0.000) 2.163 3.864 ( 2.100 0.517 0.000) 2.163 3.993 ( -2.453 -0.749 0.000) 2.565 3.993 ( 2.453 -0.749 0.000) 2.565 4.014 ( -1.431 -0.260 0.000) 1.454 4.014 ( 1.431 -0.260 0.000) 1.454 4.090 ( -0.712 0.708 0.000) 1.004 4.090 ( 0.712 0.708 0.000) 1.004 4.143 ( -1.923 0.771 0.000) 2.072 4.143 ( 1.923 0.771 0.000) 2.072 4.163 ( -1.705 1.077 0.000) 2.017 4.163 ( 1.705 1.077 0.000) 2.017 4.214 ( -0.213 -2.283 0.000) 2.293 4.214 ( 0.213 -2.283 0.000) 2.293 4.258 ( -0.712 -2.015 0.000) 2.137 4.258 ( 0.712 -2.015 0.000) 2.137 4.307 ( -2.572 -1.346 0.000) 2.903 4.307 ( 2.572 -1.346 0.000) 2.903 4.329 ( -2.066 -2.471 0.000) 3.221 4.329 ( 2.066 -2.471 0.000) 3.221 4.445 ( -3.009 -1.348 0.000) 3.297 4.445 ( 3.009 -1.348 0.000) 3.297 4.497 ( -2.378 0.417 0.000) 2.414 4.497 ( 2.378 0.417 0.000) 2.414 4.542 ( -0.099 3.259 0.000) 3.260 4.542 ( 0.099 3.259 0.000) 3.260 4.555 ( -0.937 2.150 0.000) 2.346 4.555 ( 0.937 2.150 0.000) 2.346 4.624 ( -1.729 0.506 0.000) 1.801 4.624 ( 1.729 0.506 0.000) 1.801 4.681 ( -0.478 -2.147 0.000) 2.200 4.681 ( 0.478 -2.147 0.000) 2.200 4.828 ( -0.812 1.994 0.000) 2.153 4.828 ( 0.812 1.994 0.000) 2.153 4.862 ( -0.625 -0.845 0.000) 1.051 4.862 ( 0.625 -0.845 0.000) 1.051 4.877 ( -0.247 -0.982 0.000) 1.012 4.877 ( 0.247 -0.982 0.000) 1.012 4.962 ( -2.020 -1.533 0.000) 2.536 4.962 ( 2.020 -1.533 0.000) 2.536 5.053 ( -1.087 -2.348 0.000) 2.588 5.053 ( 1.087 -2.348 0.000) 2.588 5.073 ( -0.247 0.522 0.000) 0.577 5.073 ( 0.247 0.522 0.000) 0.577 5.136 ( -2.199 -0.301 0.000) 2.219 5.136 ( 2.199 -0.301 0.000) 2.219 5.173 ( -0.123 -0.511 0.000) 0.526 5.173 ( 0.123 -0.511 0.000) 0.526 5.320 ( -2.617 -0.636 0.000) 2.693 5.320 ( 2.617 -0.636 0.000) 2.693 5.644 ( -0.607 -5.855 0.000) 5.886 5.644 ( 0.607 -5.855 0.000) 5.886 5.778 ( -0.112 -2.810 0.000) 2.813 5.778 ( 0.112 -2.810 0.000) 2.813 5.980 ( -5.163 -6.488 0.000) 8.292 5.980 ( 5.163 -6.488 0.000) 8.292 ======================= Grid point 15 (11/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 0.000 0.499 0.000) 0.499 1.230 ( 0.000 1.075 0.000) 1.075 1.251 ( 0.000 -0.582 0.000) 0.582 1.261 ( 0.000 -1.137 0.000) 1.137 1.530 ( 0.000 3.265 0.000) 3.265 1.555 ( 0.000 4.112 0.000) 4.112 1.566 ( 0.000 0.780 0.000) 0.780 1.600 ( 0.000 1.388 0.000) 1.388 1.612 ( 0.000 3.901 0.000) 3.901 1.641 ( 0.000 5.140 0.000) 5.140 1.666 ( 0.000 2.689 0.000) 2.689 1.672 ( 0.000 4.232 0.000) 4.232 1.739 ( 0.000 2.334 0.000) 2.334 1.749 ( 0.000 -1.862 0.000) 1.862 1.797 ( 0.000 0.464 0.000) 0.464 1.826 ( 0.000 3.683 0.000) 3.683 1.829 ( 0.000 2.673 0.000) 2.673 1.865 ( 0.000 4.849 0.000) 4.849 1.866 ( 0.000 -0.790 0.000) 0.790 1.904 ( 0.000 5.682 0.000) 5.682 1.923 ( 0.000 5.509 0.000) 5.509 1.956 ( 0.000 -0.065 0.000) 0.065 1.966 ( 0.000 7.396 0.000) 7.396 1.983 ( 0.000 10.625 0.000) 10.625 2.070 ( 0.000 4.175 0.000) 4.175 2.074 ( 0.000 2.305 0.000) 2.305 2.080 ( 0.000 0.528 0.000) 0.528 2.095 ( 0.000 2.779 0.000) 2.779 2.173 ( 0.000 -0.600 0.000) 0.600 2.213 ( 0.000 0.338 0.000) 0.338 2.307 ( 0.000 -1.928 0.000) 1.928 2.308 ( 0.000 -0.380 0.000) 0.380 2.373 ( 0.000 3.403 0.000) 3.403 2.479 ( 0.000 -3.419 0.000) 3.419 2.484 ( 0.000 -0.098 0.000) 0.098 2.632 ( 0.000 -7.190 0.000) 7.190 2.788 ( 0.000 4.274 0.000) 4.274 2.790 ( 0.000 3.556 0.000) 3.556 2.863 ( 0.000 6.801 0.000) 6.801 2.871 ( 0.000 1.052 0.000) 1.052 2.895 ( 0.000 -1.443 0.000) 1.443 3.013 ( 0.000 7.829 0.000) 7.829 3.027 ( 0.000 1.000 0.000) 1.000 3.104 ( 0.000 -0.033 0.000) 0.033 3.221 ( 0.000 -0.722 0.000) 0.722 3.233 ( 0.000 3.166 0.000) 3.166 3.257 ( 0.000 0.693 0.000) 0.693 3.273 ( 0.000 1.717 0.000) 1.717 3.771 ( 0.000 0.758 0.000) 0.758 3.807 ( 0.000 1.776 0.000) 1.776 3.843 ( 0.000 -1.211 0.000) 1.211 3.843 ( 0.000 0.591 0.000) 0.591 3.855 ( 0.000 0.076 0.000) 0.076 3.899 ( 0.000 -0.172 0.000) 0.172 3.911 ( 0.000 -1.396 0.000) 1.396 3.949 ( 0.000 -4.287 0.000) 4.287 3.983 ( 0.000 0.334 0.000) 0.334 4.052 ( 0.000 1.281 0.000) 1.281 4.074 ( 0.000 0.403 0.000) 0.403 4.118 ( 0.000 -5.227 0.000) 5.227 4.118 ( 0.000 -0.146 0.000) 0.146 4.129 ( 0.000 1.335 0.000) 1.335 4.147 ( 0.000 -3.132 0.000) 3.132 4.156 ( 0.000 0.863 0.000) 0.863 4.176 ( 0.000 -0.100 0.000) 0.100 4.211 ( 0.000 -0.689 0.000) 0.689 4.227 ( 0.000 -2.075 0.000) 2.075 4.254 ( 0.000 -0.873 0.000) 0.873 4.255 ( 0.000 -1.151 0.000) 1.151 4.258 ( 0.000 -5.087 0.000) 5.087 4.265 ( 0.000 2.195 0.000) 2.195 4.343 ( 0.000 -0.656 0.000) 0.656 4.420 ( 0.000 0.511 0.000) 0.511 4.421 ( 0.000 0.698 0.000) 0.698 4.553 ( 0.000 1.819 0.000) 1.819 4.554 ( 0.000 2.860 0.000) 2.860 4.572 ( 0.000 1.785 0.000) 1.785 4.604 ( 0.000 2.436 0.000) 2.436 4.614 ( 0.000 -1.536 0.000) 1.536 4.619 ( 0.000 2.846 0.000) 2.846 4.622 ( 0.000 1.039 0.000) 1.039 4.627 ( 0.000 2.393 0.000) 2.393 4.655 ( 0.000 0.563 0.000) 0.563 4.657 ( 0.000 0.168 0.000) 0.168 4.819 ( 0.000 -2.339 0.000) 2.339 4.830 ( 0.000 -1.768 0.000) 1.768 4.835 ( 0.000 -2.191 0.000) 2.191 4.860 ( 0.000 -0.387 0.000) 0.387 4.882 ( 0.000 2.446 0.000) 2.446 4.928 ( 0.000 4.179 0.000) 4.179 4.987 ( 0.000 5.175 0.000) 5.175 4.988 ( 0.000 -1.721 0.000) 1.721 5.020 ( 0.000 -2.788 0.000) 2.788 5.021 ( 0.000 4.813 0.000) 4.813 5.086 ( 0.000 1.210 0.000) 1.210 5.100 ( 0.000 1.077 0.000) 1.077 5.121 ( 0.000 1.769 0.000) 1.769 5.128 ( 0.000 -0.832 0.000) 0.832 5.170 ( 0.000 2.284 0.000) 2.284 5.232 ( 0.000 -3.126 0.000) 3.126 5.252 ( 0.000 2.743 0.000) 2.743 5.347 ( 0.000 -0.222 0.000) 0.222 5.458 ( 0.000 -10.148 0.000) 10.148 5.511 ( 0.000 -8.928 0.000) 8.928 5.732 ( 0.000 -1.160 0.000) 1.160 5.757 ( 0.000 -3.245 0.000) 3.245 5.770 ( 0.000 -3.631 0.000) 3.631 5.881 ( 0.000 -7.719 0.000) 7.719 ======================= Grid point 16 (12/42) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.485 0.823 0.000) 0.956 1.221 ( 0.485 0.823 0.000) 0.956 1.257 ( -0.333 -0.823 0.000) 0.888 1.257 ( 0.333 -0.823 0.000) 0.888 1.536 ( -0.766 3.644 0.000) 3.723 1.536 ( 0.766 3.644 0.000) 3.723 1.586 ( -1.360 2.393 0.000) 2.752 1.586 ( 1.360 2.393 0.000) 2.752 1.603 ( -0.772 3.722 0.000) 3.801 1.603 ( 0.772 3.722 0.000) 3.801 1.727 ( -0.591 2.359 0.000) 2.432 1.727 ( 0.591 2.359 0.000) 2.432 1.744 ( -0.215 0.484 0.000) 0.529 1.744 ( 0.215 0.484 0.000) 0.529 1.800 ( -0.782 3.579 0.000) 3.664 1.800 ( 0.782 3.579 0.000) 3.664 1.837 ( -1.780 0.952 0.000) 2.019 1.837 ( 1.780 0.952 0.000) 2.019 1.877 ( -2.240 5.120 0.000) 5.588 1.877 ( 2.240 5.120 0.000) 5.588 1.919 ( -0.550 5.352 0.000) 5.380 1.919 ( 0.550 5.352 0.000) 5.380 2.002 ( -1.425 7.066 0.000) 7.208 2.002 ( 1.425 7.066 0.000) 7.208 2.069 ( -0.131 3.411 0.000) 3.413 2.069 ( 0.131 3.411 0.000) 3.413 2.100 ( -0.628 0.022 0.000) 0.629 2.100 ( 0.628 0.022 0.000) 0.629 2.173 ( -1.132 0.248 0.000) 1.159 2.173 ( 1.132 0.248 0.000) 1.159 2.318 ( -0.537 -2.170 0.000) 2.236 2.318 ( 0.537 -2.170 0.000) 2.236 2.397 ( -2.760 2.146 0.000) 3.496 2.397 ( 2.760 2.146 0.000) 3.496 2.579 ( -3.999 -6.005 0.000) 7.215 2.579 ( 3.999 -6.005 0.000) 7.215 2.788 ( -0.041 3.812 0.000) 3.812 2.788 ( 0.041 3.812 0.000) 3.812 2.872 ( -0.179 2.938 0.000) 2.944 2.872 ( 0.179 2.938 0.000) 2.944 2.933 ( -4.096 5.036 0.000) 6.492 2.933 ( 4.096 5.036 0.000) 6.492 3.083 ( -2.980 -0.701 0.000) 3.061 3.083 ( 2.980 -0.701 0.000) 3.061 3.216 ( -0.752 2.432 0.000) 2.546 3.216 ( 0.752 2.432 0.000) 2.546 3.265 ( -0.445 1.256 0.000) 1.333 3.265 ( 0.445 1.256 0.000) 1.333 3.778 ( -0.815 1.339 0.000) 1.568 3.778 ( 0.815 1.339 0.000) 1.568 3.847 ( -0.405 -0.522 0.000) 0.661 3.847 ( 0.405 -0.522 0.000) 0.661 3.880 ( -1.337 0.528 0.000) 1.437 3.880 ( 1.337 0.528 0.000) 1.437 3.939 ( -1.079 -3.461 0.000) 3.626 3.939 ( 1.079 -3.461 0.000) 3.626 4.013 ( -2.175 0.340 0.000) 2.201 4.013 ( 2.175 0.340 0.000) 2.201 4.112 ( -1.113 -0.605 0.000) 1.267 4.112 ( 1.113 -0.605 0.000) 1.267 4.121 ( -0.883 -1.567 0.000) 1.798 4.121 ( 0.883 -1.567 0.000) 1.798 4.158 ( -0.233 -0.841 0.000) 0.872 4.158 ( 0.233 -0.841 0.000) 0.872 4.184 ( -1.608 0.100 0.000) 1.611 4.184 ( 1.608 0.100 0.000) 1.611 4.232 ( -0.970 -3.518 0.000) 3.649 4.232 ( 0.970 -3.518 0.000) 3.649 4.251 ( -0.504 0.728 0.000) 0.886 4.251 ( 0.504 0.728 0.000) 0.886 4.305 ( -2.727 -1.071 0.000) 2.930 4.305 ( 2.727 -1.071 0.000) 2.930 4.458 ( -3.869 1.882 0.000) 4.303 4.458 ( 3.869 1.882 0.000) 4.303 4.501 ( -4.470 -0.082 0.000) 4.471 4.501 ( 4.470 -0.082 0.000) 4.471 4.602 ( -0.336 2.126 0.000) 2.153 4.602 ( 0.336 2.126 0.000) 2.153 4.609 ( -0.565 3.012 0.000) 3.065 4.609 ( 0.565 3.012 0.000) 3.065 4.642 ( -1.181 0.865 0.000) 1.464 4.642 ( 1.181 0.865 0.000) 1.464 4.662 ( -0.835 0.416 0.000) 0.933 4.662 ( 0.835 0.416 0.000) 0.933 4.826 ( -1.125 -1.429 0.000) 1.818 4.826 ( 1.125 -1.429 0.000) 1.818 4.841 ( -0.712 -2.407 0.000) 2.510 4.841 ( 0.712 -2.407 0.000) 2.510 4.900 ( -1.173 3.048 0.000) 3.266 4.900 ( 1.173 3.048 0.000) 3.266 5.001 ( -0.359 3.008 0.000) 3.029 5.001 ( 0.359 3.008 0.000) 3.029 5.012 ( -0.020 0.664 0.000) 0.665 5.012 ( 0.020 0.664 0.000) 0.665 5.093 ( -0.470 1.190 0.000) 1.279 5.093 ( 0.470 1.190 0.000) 1.279 5.127 ( -0.138 -0.553 0.000) 0.570 5.127 ( 0.138 -0.553 0.000) 0.570 5.203 ( -2.725 3.486 0.000) 4.425 5.203 ( 2.725 3.486 0.000) 4.425 5.288 ( -3.942 -2.891 0.000) 4.888 5.288 ( 3.942 -2.891 0.000) 4.888 5.487 ( -1.785 -8.839 0.000) 9.017 5.487 ( 1.785 -8.839 0.000) 9.017 5.733 ( -0.263 -1.333 0.000) 1.359 5.733 ( 0.263 -1.333 0.000) 1.359 5.841 ( -3.183 -6.472 0.000) 7.213 5.841 ( 3.183 -6.472 0.000) 7.213 ======================= Grid point 18 (13/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 0.000 -1.267 0.000) 1.267 1.232 ( 0.000 1.267 0.000) 1.267 1.240 ( 0.000 -0.351 0.000) 0.351 1.240 ( 0.000 0.351 0.000) 0.351 1.567 ( 0.000 -0.670 0.000) 0.670 1.567 ( 0.000 0.670 0.000) 0.670 1.600 ( 0.000 -0.839 0.000) 0.839 1.600 ( 0.000 0.839 0.000) 0.839 1.691 ( 0.000 -3.094 0.000) 3.094 1.691 ( 0.000 3.094 0.000) 3.094 1.709 ( 0.000 -0.060 0.000) 0.060 1.709 ( 0.000 0.060 0.000) 0.060 1.757 ( 0.000 -3.048 0.000) 3.048 1.757 ( 0.000 3.048 0.000) 3.048 1.804 ( 0.000 -4.034 0.000) 4.034 1.804 ( 0.000 4.034 0.000) 4.034 1.885 ( 0.000 -1.869 0.000) 1.869 1.885 ( 0.000 1.869 0.000) 1.869 1.900 ( 0.000 -3.672 0.000) 3.672 1.900 ( 0.000 3.672 0.000) 3.672 2.011 ( 0.000 -3.580 0.000) 3.580 2.011 ( 0.000 3.580 0.000) 3.580 2.023 ( 0.000 -2.750 0.000) 2.750 2.023 ( 0.000 2.750 0.000) 2.750 2.140 ( 0.000 -1.564 0.000) 1.564 2.140 ( 0.000 1.564 0.000) 1.564 2.144 ( 0.000 -1.372 0.000) 1.372 2.144 ( 0.000 1.372 0.000) 1.372 2.193 ( 0.000 -7.853 0.000) 7.853 2.193 ( 0.000 7.853 0.000) 7.853 2.254 ( 0.000 -5.053 0.000) 5.053 2.254 ( 0.000 5.053 0.000) 5.053 2.462 ( 0.000 -5.291 0.000) 5.291 2.462 ( 0.000 -0.179 0.000) 0.179 2.462 ( 0.000 0.179 0.000) 0.179 2.462 ( 0.000 5.290 0.000) 5.290 2.851 ( 0.000 -2.326 0.000) 2.326 2.851 ( 0.000 2.326 0.000) 2.326 2.855 ( 0.000 -2.460 0.000) 2.460 2.855 ( 0.000 2.460 0.000) 2.460 2.995 ( 0.000 -4.291 0.000) 4.291 2.995 ( 0.000 4.291 0.000) 4.291 3.100 ( 0.000 -1.099 0.000) 1.099 3.100 ( 0.000 1.099 0.000) 1.099 3.237 ( 0.000 -1.932 0.000) 1.932 3.237 ( 0.000 1.932 0.000) 1.932 3.277 ( 0.000 -1.105 0.000) 1.105 3.277 ( 0.000 1.105 0.000) 1.105 3.800 ( 0.000 -2.081 0.000) 2.081 3.800 ( 0.000 2.081 0.000) 2.081 3.849 ( 0.000 -0.597 0.000) 0.597 3.849 ( 0.000 0.597 0.000) 0.597 3.869 ( 0.000 -2.805 0.000) 2.805 3.869 ( 0.000 2.805 0.000) 2.805 3.899 ( 0.000 -0.043 0.000) 0.043 3.899 ( 0.000 0.043 0.000) 0.043 4.020 ( 0.000 -3.522 0.000) 3.522 4.020 ( 0.000 3.522 0.000) 3.522 4.088 ( 0.000 -1.467 0.000) 1.467 4.088 ( 0.000 1.467 0.000) 1.467 4.098 ( 0.000 -0.731 0.000) 0.731 4.098 ( 0.000 0.732 0.000) 0.732 4.154 ( 0.000 -1.026 0.000) 1.026 4.154 ( 0.000 1.026 0.000) 1.026 4.190 ( 0.000 -1.550 0.000) 1.550 4.190 ( 0.000 1.550 0.000) 1.550 4.202 ( 0.000 -0.450 0.000) 0.450 4.202 ( 0.000 0.450 0.000) 0.450 4.244 ( 0.000 -0.040 0.000) 0.040 4.244 ( 0.000 0.040 0.000) 0.040 4.311 ( 0.000 -2.135 0.000) 2.135 4.311 ( 0.000 2.135 0.000) 2.135 4.433 ( 0.000 -0.076 0.000) 0.076 4.433 ( 0.000 0.076 0.000) 0.076 4.576 ( 0.000 -0.058 0.000) 0.058 4.576 ( 0.000 0.058 0.000) 0.058 4.603 ( 0.000 -0.373 0.000) 0.373 4.603 ( 0.000 0.373 0.000) 0.373 4.640 ( 0.000 -0.769 0.000) 0.769 4.640 ( 0.000 0.769 0.000) 0.769 4.647 ( 0.000 -1.125 0.000) 1.125 4.647 ( 0.000 1.125 0.000) 1.125 4.663 ( 0.000 -0.092 0.000) 0.092 4.663 ( 0.000 0.092 0.000) 0.092 4.797 ( 0.000 -0.496 0.000) 0.496 4.797 ( 0.000 0.496 0.000) 0.496 4.826 ( 0.000 -2.029 0.000) 2.029 4.826 ( 0.000 2.029 0.000) 2.029 4.946 ( 0.000 -3.556 0.000) 3.556 4.946 ( 0.000 3.556 0.000) 3.556 4.962 ( 0.000 -0.758 0.000) 0.758 4.962 ( 0.000 0.758 0.000) 0.758 5.104 ( 0.000 -1.490 0.000) 1.490 5.104 ( 0.000 1.490 0.000) 1.490 5.106 ( 0.000 -3.189 0.000) 3.189 5.106 ( 0.000 3.189 0.000) 3.189 5.139 ( 0.000 -4.138 0.000) 4.138 5.139 ( 0.000 4.138 0.000) 4.138 5.228 ( 0.000 -11.576 0.000) 11.576 5.228 ( 0.000 11.576 0.000) 11.576 5.315 ( 0.000 -9.307 0.000) 9.307 5.315 ( 0.000 9.307 0.000) 9.307 5.316 ( 0.000 -2.871 0.000) 2.871 5.316 ( 0.000 2.871 0.000) 2.871 5.723 ( 0.000 -0.433 0.000) 0.433 5.723 ( 0.000 0.433 0.000) 0.433 5.757 ( 0.000 -3.780 0.000) 3.780 5.757 ( 0.000 3.780 0.000) 3.780 ======================= Grid point 20 (14/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.276 -0.899 0.000) 0.941 1.236 ( 0.276 -0.899 0.000) 0.941 1.236 ( -0.276 0.899 0.000) 0.941 1.236 ( 0.276 0.899 0.000) 0.941 1.582 ( -1.028 -1.081 0.000) 1.492 1.582 ( 1.028 -1.081 0.000) 1.492 1.582 ( -1.028 1.081 0.000) 1.492 1.582 ( 1.028 1.081 0.000) 1.492 1.727 ( -1.228 -5.740 0.000) 5.870 1.727 ( 1.228 -5.740 0.000) 5.870 1.727 ( -1.228 5.740 0.000) 5.870 1.727 ( 1.228 5.740 0.000) 5.870 1.749 ( -0.847 -0.341 0.000) 0.913 1.749 ( -0.847 0.341 0.000) 0.913 1.749 ( 0.847 -0.341 0.000) 0.913 1.749 ( 0.847 0.341 0.000) 0.913 1.915 ( -0.675 -1.986 0.000) 2.097 1.915 ( 0.675 -1.986 0.000) 2.097 1.915 ( -0.675 1.986 0.000) 2.098 1.915 ( 0.675 1.986 0.000) 2.097 2.017 ( -0.326 -4.008 0.000) 4.021 2.017 ( 0.326 -4.008 0.000) 4.021 2.017 ( -0.326 4.008 0.000) 4.021 2.017 ( 0.326 4.008 0.000) 4.021 2.148 ( -0.165 -2.408 0.000) 2.413 2.148 ( 0.165 -2.408 0.000) 2.413 2.148 ( -0.165 2.408 0.000) 2.414 2.148 ( 0.165 2.408 0.000) 2.414 2.198 ( -2.018 -8.128 0.000) 8.375 2.198 ( 2.018 -8.128 0.000) 8.375 2.198 ( -2.018 8.128 0.000) 8.375 2.198 ( 2.018 8.128 0.000) 8.375 2.466 ( -0.061 -4.411 0.000) 4.412 2.466 ( 0.061 -4.411 0.000) 4.412 2.466 ( -0.061 4.411 0.000) 4.412 2.466 ( 0.061 4.411 0.000) 4.412 2.853 ( -0.108 -2.473 0.000) 2.475 2.853 ( 0.108 -2.473 0.000) 2.475 2.853 ( -0.108 2.473 0.000) 2.475 2.853 ( 0.108 2.473 0.000) 2.475 3.043 ( -3.479 -3.627 0.000) 5.026 3.043 ( 3.479 -3.627 0.000) 5.026 3.043 ( -3.479 3.627 0.000) 5.026 3.043 ( 3.479 3.627 0.000) 5.026 3.259 ( -1.280 -1.544 0.000) 2.006 3.259 ( 1.280 -1.544 0.000) 2.006 3.259 ( -1.280 1.544 0.000) 2.006 3.259 ( 1.280 1.544 0.000) 2.006 3.819 ( -1.471 -2.296 0.000) 2.726 3.819 ( 1.471 -2.296 0.000) 2.726 3.819 ( -1.471 2.296 0.000) 2.726 3.819 ( 1.471 2.296 0.000) 2.726 3.890 ( -0.787 -0.884 0.000) 1.183 3.890 ( 0.787 -0.884 0.000) 1.183 3.890 ( -0.787 0.884 0.000) 1.183 3.890 ( 0.787 0.884 0.000) 1.183 4.044 ( -1.743 -2.789 0.000) 3.289 4.044 ( 1.743 -2.789 0.000) 3.289 4.044 ( -1.743 2.789 0.000) 3.289 4.044 ( 1.743 2.789 0.000) 3.289 4.143 ( -1.549 -1.019 0.000) 1.854 4.143 ( 1.549 -1.019 0.000) 1.854 4.143 ( -1.549 1.019 0.000) 1.854 4.143 ( 1.549 1.019 0.000) 1.854 4.188 ( -0.582 -0.798 0.000) 0.987 4.188 ( 0.582 -0.798 0.000) 0.987 4.188 ( -0.582 0.798 0.000) 0.987 4.188 ( 0.582 0.798 0.000) 0.987 4.277 ( -2.254 -1.498 0.000) 2.706 4.277 ( 2.254 -1.498 0.000) 2.706 4.277 ( -2.254 1.498 0.000) 2.706 4.277 ( 2.254 1.498 0.000) 2.706 4.493 ( -4.308 -1.043 0.000) 4.432 4.493 ( -4.308 1.043 0.000) 4.432 4.493 ( 4.308 -1.043 0.000) 4.432 4.493 ( 4.308 1.043 0.000) 4.432 4.632 ( -0.690 -0.599 0.000) 0.914 4.632 ( 0.690 -0.599 0.000) 0.914 4.632 ( -0.690 0.599 0.000) 0.914 4.632 ( 0.690 0.599 0.000) 0.914 4.668 ( -0.676 -0.913 0.000) 1.136 4.668 ( 0.676 -0.913 0.000) 1.136 4.668 ( -0.676 0.913 0.000) 1.136 4.668 ( 0.676 0.913 0.000) 1.136 4.803 ( -1.137 -0.507 0.000) 1.245 4.803 ( -1.137 0.507 0.000) 1.245 4.803 ( 1.137 -0.507 0.000) 1.245 4.803 ( 1.137 0.507 0.000) 1.245 4.957 ( -0.497 -2.586 0.000) 2.634 4.957 ( 0.497 -2.586 0.000) 2.634 4.957 ( -0.497 2.586 0.000) 2.634 4.957 ( 0.497 2.586 0.000) 2.634 5.108 ( -0.141 -0.942 0.000) 0.953 5.108 ( 0.141 -0.942 0.000) 0.953 5.108 ( -0.141 0.942 0.000) 0.953 5.108 ( 0.141 0.942 0.000) 0.953 5.178 ( -3.175 -7.701 0.000) 8.330 5.178 ( 3.175 -7.701 0.000) 8.330 5.178 ( -3.175 7.701 0.000) 8.330 5.178 ( 3.175 7.701 0.000) 8.330 5.314 ( -0.006 -7.095 0.000) 7.095 5.314 ( 0.006 -7.095 0.000) 7.095 5.314 ( -0.006 7.095 0.000) 7.095 5.314 ( 0.006 7.095 0.000) 7.095 5.742 ( -1.112 -2.637 0.000) 2.861 5.742 ( 1.112 -2.637 0.000) 2.861 5.742 ( -1.112 2.637 0.000) 2.861 5.742 ( 1.112 2.637 0.000) 2.861 ======================= Grid point 39 (15/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.000 0.000 17.490) 17.490 0.412 ( 0.000 0.000 19.359) 19.359 0.491 ( 0.000 0.000 20.202) 20.202 0.697 ( 0.000 0.000 4.446) 4.446 0.741 ( 0.000 0.000 -5.905) 5.905 0.768 ( 0.000 0.000 9.351) 9.351 0.936 ( 0.000 0.000 -4.216) 4.216 0.949 ( 0.000 0.000 -1.091) 1.091 0.987 ( 0.000 0.000 -4.251) 4.251 1.081 ( 0.000 0.000 -9.121) 9.121 1.162 ( 0.000 0.000 -8.276) 8.276 1.195 ( 0.000 0.000 -1.964) 1.964 1.228 ( 0.000 0.000 -3.478) 3.478 1.231 ( 0.000 0.000 -3.798) 3.798 1.310 ( 0.000 0.000 -0.245) 0.245 1.310 ( 0.000 0.000 -5.515) 5.515 1.416 ( 0.000 0.000 -0.935) 0.935 1.417 ( 0.000 0.000 -1.352) 1.352 1.481 ( 0.000 0.000 8.235) 8.235 1.534 ( 0.000 0.000 3.216) 3.216 1.535 ( 0.000 0.000 1.117) 1.117 1.540 ( 0.000 0.000 0.401) 0.401 1.623 ( 0.000 0.000 10.107) 10.107 1.631 ( 0.000 0.000 4.684) 4.684 1.690 ( 0.000 0.000 5.899) 5.899 1.736 ( 0.000 0.000 -1.085) 1.085 1.774 ( 0.000 0.000 -3.114) 3.114 1.791 ( 0.000 0.000 0.808) 0.808 1.856 ( 0.000 0.000 2.933) 2.933 1.866 ( 0.000 0.000 -2.663) 2.663 1.904 ( 0.000 0.000 -1.446) 1.446 1.928 ( 0.000 0.000 3.054) 3.054 1.978 ( 0.000 0.000 1.263) 1.263 2.008 ( 0.000 0.000 -3.586) 3.586 2.053 ( 0.000 0.000 -1.987) 1.987 2.057 ( 0.000 0.000 -1.612) 1.612 2.171 ( 0.000 0.000 0.455) 0.455 2.262 ( 0.000 0.000 -1.918) 1.918 2.271 ( 0.000 0.000 -5.221) 5.221 2.426 ( 0.000 0.000 1.505) 1.505 2.503 ( 0.000 0.000 -0.936) 0.936 2.506 ( 0.000 0.000 -10.894) 10.894 2.833 ( 0.000 0.000 0.890) 0.890 2.864 ( 0.000 0.000 1.910) 1.910 3.110 ( 0.000 0.000 3.675) 3.675 3.265 ( 0.000 0.000 4.544) 4.544 3.307 ( 0.000 0.000 -3.109) 3.109 3.435 ( 0.000 0.000 -2.998) 2.998 3.594 ( 0.000 0.000 0.348) 0.348 3.611 ( 0.000 0.000 -0.286) 0.286 3.661 ( 0.000 0.000 0.158) 0.158 3.668 ( 0.000 0.000 -0.123) 0.123 3.832 ( 0.000 0.000 0.402) 0.402 3.846 ( 0.000 0.000 0.618) 0.618 3.848 ( 0.000 0.000 -0.244) 0.244 3.856 ( 0.000 0.000 3.023) 3.023 3.884 ( 0.000 0.000 -0.771) 0.771 3.905 ( 0.000 0.000 0.101) 0.101 3.910 ( 0.000 0.000 -0.032) 0.032 3.918 ( 0.000 0.000 -0.106) 0.106 3.919 ( 0.000 0.000 -0.146) 0.146 3.963 ( 0.000 0.000 -1.525) 1.525 4.020 ( 0.000 0.000 -2.871) 2.871 4.046 ( 0.000 0.000 -4.936) 4.936 4.146 ( 0.000 0.000 0.107) 0.107 4.155 ( 0.000 0.000 3.124) 3.124 4.205 ( 0.000 0.000 -0.893) 0.893 4.305 ( 0.000 0.000 -0.178) 0.178 4.319 ( 0.000 0.000 -3.053) 3.053 4.319 ( 0.000 0.000 0.272) 0.272 4.323 ( 0.000 0.000 0.175) 0.175 4.333 ( 0.000 0.000 -0.265) 0.265 4.333 ( 0.000 0.000 -0.222) 0.222 4.342 ( 0.000 0.000 3.514) 3.514 4.381 ( 0.000 0.000 -2.591) 2.591 4.421 ( 0.000 0.000 2.655) 2.655 4.436 ( 0.000 0.000 0.481) 0.481 4.437 ( 0.000 0.000 0.525) 0.525 4.451 ( 0.000 0.000 0.635) 0.635 4.458 ( 0.000 0.000 -0.388) 0.388 4.460 ( 0.000 0.000 -0.357) 0.357 4.476 ( 0.000 0.000 -0.040) 0.040 4.524 ( 0.000 0.000 -0.176) 0.176 4.574 ( 0.000 0.000 -3.579) 3.579 4.686 ( 0.000 0.000 1.918) 1.918 4.724 ( 0.000 0.000 3.698) 3.698 4.791 ( 0.000 0.000 -2.249) 2.249 4.872 ( 0.000 0.000 4.449) 4.449 4.969 ( 0.000 0.000 -3.437) 3.437 5.016 ( 0.000 0.000 0.079) 0.079 5.018 ( 0.000 0.000 -1.894) 1.894 5.145 ( 0.000 0.000 2.358) 2.358 5.180 ( 0.000 0.000 5.179) 5.179 5.202 ( 0.000 0.000 -5.700) 5.700 5.239 ( 0.000 0.000 5.777) 5.777 5.280 ( 0.000 0.000 -4.399) 4.399 5.374 ( 0.000 0.000 -2.398) 2.398 5.393 ( 0.000 0.000 -0.013) 0.013 5.474 ( 0.000 0.000 -3.876) 3.876 5.568 ( 0.000 0.000 -3.671) 3.671 5.637 ( 0.000 0.000 3.016) 3.016 5.658 ( 0.000 0.000 2.183) 2.183 5.804 ( 0.000 0.000 3.080) 3.080 5.919 ( 0.000 0.000 -2.866) 2.866 6.061 ( 0.000 0.000 1.719) 1.719 6.110 ( 0.000 0.000 -0.790) 0.790 6.158 ( 0.000 0.000 2.313) 2.313 6.280 ( 0.000 0.000 -2.327) 2.327 ======================= Grid point 40 (16/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( -15.549 0.000 -0.146) 15.550 0.360 ( 15.549 0.000 -0.146) 15.550 0.562 ( -10.695 0.000 12.867) 16.731 0.562 ( 10.695 0.000 12.867) 16.731 0.821 ( -2.894 0.000 1.180) 3.126 0.821 ( 2.894 0.000 1.180) 3.126 0.935 ( -14.662 0.000 7.944) 16.676 0.935 ( 14.662 0.000 7.944) 16.676 1.121 ( -7.542 0.000 -3.037) 8.130 1.121 ( 7.542 0.000 -3.037) 8.130 1.162 ( -7.681 0.000 -1.061) 7.753 1.162 ( 7.681 0.000 -1.061) 7.753 1.183 ( -0.784 0.000 -4.551) 4.618 1.183 ( 0.784 0.000 -4.551) 4.618 1.307 ( -0.290 0.000 -1.833) 1.856 1.307 ( 0.290 0.000 -1.833) 1.856 1.362 ( -7.844 0.000 -6.829) 10.400 1.362 ( 7.844 0.000 -6.829) 10.400 1.491 ( -1.935 0.000 6.794) 7.064 1.491 ( 1.935 0.000 6.794) 7.064 1.534 ( -0.240 0.000 0.817) 0.851 1.534 ( 0.240 0.000 0.817) 0.851 1.662 ( -2.692 0.000 1.730) 3.199 1.662 ( 2.692 0.000 1.730) 3.199 1.688 ( -3.392 0.000 1.397) 3.668 1.688 ( 3.392 0.000 1.397) 3.668 1.751 ( -3.332 0.000 2.999) 4.483 1.751 ( 3.332 0.000 2.999) 4.483 1.939 ( -3.099 0.000 -4.401) 5.383 1.939 ( 3.099 0.000 -4.401) 5.383 1.955 ( -1.636 0.000 1.918) 2.521 1.955 ( 1.636 0.000 1.918) 2.521 2.006 ( -4.705 0.000 -6.135) 7.732 2.006 ( 4.705 0.000 -6.135) 7.732 2.055 ( -0.137 0.000 -1.800) 1.805 2.055 ( 0.137 0.000 -1.800) 1.805 2.134 ( -5.149 0.000 5.215) 7.328 2.134 ( 5.149 0.000 5.215) 7.328 2.389 ( -5.132 0.000 -4.589) 6.884 2.389 ( 5.132 0.000 -4.589) 6.884 2.505 ( -6.208 0.000 2.857) 6.834 2.505 ( 6.208 0.000 2.857) 6.834 2.813 ( -5.759 0.000 -3.219) 6.598 2.813 ( 5.759 0.000 -3.219) 6.598 3.176 ( -4.480 0.000 3.171) 5.489 3.176 ( 4.480 0.000 3.171) 5.489 3.394 ( -3.357 0.000 -1.595) 3.717 3.394 ( 3.357 0.000 -1.595) 3.717 3.602 ( -0.560 0.000 0.107) 0.570 3.602 ( 0.560 0.000 0.107) 0.570 3.665 ( -0.252 0.000 -0.059) 0.258 3.665 ( 0.252 0.000 -0.059) 0.258 3.835 ( -0.268 0.000 0.474) 0.544 3.835 ( 0.268 0.000 0.474) 0.544 3.870 ( -1.028 0.000 -0.477) 1.133 3.870 ( 1.028 0.000 -0.477) 1.133 3.906 ( -3.425 0.000 -1.714) 3.830 3.906 ( 3.425 0.000 -1.714) 3.830 3.907 ( -0.150 0.000 0.057) 0.160 3.907 ( 0.150 0.000 0.057) 0.160 3.919 ( -0.030 0.000 -0.141) 0.144 3.919 ( 0.030 0.000 -0.141) 0.144 4.037 ( -0.404 0.000 -2.975) 3.002 4.037 ( 0.404 0.000 -2.975) 3.002 4.140 ( -2.435 0.000 -0.617) 2.511 4.140 ( 2.435 0.000 -0.617) 2.511 4.218 ( -2.703 0.000 3.186) 4.178 4.218 ( 2.703 0.000 3.186) 4.178 4.317 ( -0.451 0.000 -0.218) 0.501 4.317 ( 0.451 0.000 -0.218) 0.501 4.321 ( -0.125 0.000 0.223) 0.256 4.321 ( 0.125 0.000 0.223) 0.256 4.333 ( -0.025 0.000 -0.243) 0.245 4.333 ( 0.025 0.000 -0.243) 0.245 4.430 ( -2.734 0.000 -0.868) 2.868 4.430 ( 2.734 0.000 -0.868) 2.868 4.437 ( -0.045 0.000 0.501) 0.503 4.437 ( 0.045 0.000 0.501) 0.503 4.459 ( -0.060 0.000 -0.371) 0.375 4.459 ( 0.060 0.000 -0.371) 0.375 4.474 ( -1.498 0.000 1.957) 2.464 4.474 ( 1.498 0.000 1.957) 2.464 4.542 ( -2.384 0.000 -0.936) 2.561 4.542 ( 2.384 0.000 -0.936) 2.561 4.675 ( -0.768 0.000 1.813) 1.969 4.675 ( 0.768 0.000 1.813) 1.969 4.871 ( -0.365 0.000 -1.234) 1.286 4.871 ( 0.365 0.000 -1.234) 1.286 4.994 ( -1.197 0.000 -1.332) 1.790 4.994 ( 1.197 0.000 -1.332) 1.790 5.085 ( -3.116 0.000 -0.822) 3.222 5.085 ( 3.116 0.000 -0.822) 3.222 5.177 ( -1.075 0.000 -0.666) 1.265 5.177 ( 1.075 0.000 -0.666) 1.265 5.279 ( -1.809 0.000 3.337) 3.795 5.279 ( 1.809 0.000 3.337) 3.795 5.412 ( -2.667 0.000 -5.155) 5.804 5.412 ( 2.667 0.000 -5.155) 5.804 5.499 ( -5.240 0.000 -1.934) 5.586 5.499 ( 5.240 0.000 -1.934) 5.586 5.699 ( -5.051 0.000 1.973) 5.423 5.699 ( 5.051 0.000 1.973) 5.423 5.805 ( -5.753 0.000 3.405) 6.685 5.805 ( 5.753 0.000 3.405) 6.685 6.012 ( -4.217 0.000 -0.125) 4.219 6.012 ( 4.217 0.000 -0.125) 4.219 6.358 ( -1.438 0.000 -5.087) 5.286 6.358 ( 1.438 0.000 -5.087) 5.286 ======================= Grid point 42 (17/42) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 0.000 10.711 11.896) 16.007 0.536 ( 0.000 12.387 10.650) 16.336 0.771 ( 0.000 7.518 2.340) 7.873 0.802 ( 0.000 7.089 -4.340) 8.311 0.872 ( 0.000 21.884 7.540) 23.146 0.888 ( 0.000 10.791 2.666) 11.115 0.997 ( 0.000 2.474 -5.888) 6.387 1.056 ( 0.000 11.619 1.937) 11.779 1.067 ( 0.000 4.761 3.818) 6.103 1.157 ( 0.000 7.815 -6.877) 10.410 1.193 ( 0.000 7.154 -8.310) 10.965 1.267 ( 0.000 5.958 -1.998) 6.284 1.325 ( 0.000 7.664 -3.087) 8.262 1.333 ( 0.000 5.290 -1.268) 5.439 1.366 ( 0.000 4.263 0.776) 4.333 1.393 ( 0.000 -0.436 -1.713) 1.768 1.397 ( 0.000 5.629 -4.239) 7.047 1.437 ( 0.000 3.383 4.753) 5.834 1.501 ( 0.000 5.894 -4.219) 7.249 1.514 ( 0.000 0.636 1.669) 1.786 1.608 ( 0.000 3.142 5.625) 6.443 1.668 ( 0.000 6.469 3.624) 7.415 1.670 ( 0.000 5.703 5.393) 7.849 1.679 ( 0.000 1.555 5.336) 5.558 1.739 ( 0.000 8.806 3.321) 9.412 1.792 ( 0.000 2.253 -3.220) 3.930 1.799 ( 0.000 1.717 -0.677) 1.845 1.825 ( 0.000 0.109 1.352) 1.356 1.860 ( 0.000 9.358 -0.234) 9.361 1.880 ( 0.000 2.428 -1.637) 2.928 1.899 ( 0.000 1.630 -1.743) 2.386 1.958 ( 0.000 -1.328 -3.282) 3.540 2.050 ( 0.000 -0.503 0.028) 0.504 2.067 ( 0.000 10.521 2.911) 10.916 2.102 ( 0.000 9.404 0.614) 9.424 2.162 ( 0.000 5.992 -0.304) 6.000 2.188 ( 0.000 2.534 4.255) 4.952 2.241 ( 0.000 3.359 -1.683) 3.757 2.271 ( 0.000 0.317 -4.662) 4.673 2.401 ( 0.000 -1.589 1.502) 2.187 2.464 ( 0.000 -1.944 -0.312) 1.969 2.516 ( 0.000 1.813 -11.002) 11.150 2.839 ( 0.000 0.868 0.513) 1.008 2.861 ( 0.000 0.157 1.985) 1.991 3.089 ( 0.000 -1.724 2.921) 3.391 3.246 ( 0.000 -1.495 4.175) 4.435 3.274 ( 0.000 -2.990 -3.351) 4.491 3.402 ( 0.000 -2.267 -2.409) 3.308 3.614 ( 0.000 0.833 1.111) 1.388 3.679 ( 0.000 2.774 -1.728) 3.269 3.701 ( 0.000 2.743 0.564) 2.800 3.718 ( 0.000 3.730 -0.049) 3.730 3.844 ( 0.000 0.403 1.747) 1.793 3.859 ( 0.000 0.527 1.024) 1.152 3.860 ( 0.000 0.501 1.132) 1.238 3.909 ( 0.000 0.435 -1.423) 1.488 3.938 ( 0.000 4.325 -0.260) 4.333 3.942 ( 0.000 4.730 -0.062) 4.730 3.954 ( 0.000 5.155 -2.120) 5.574 3.999 ( 0.000 6.265 -1.102) 6.362 4.011 ( 0.000 6.999 0.352) 7.008 4.025 ( 0.000 3.153 -2.165) 3.825 4.041 ( 0.000 2.037 -1.077) 2.304 4.065 ( 0.000 1.294 -4.221) 4.415 4.147 ( 0.000 0.530 1.382) 1.480 4.179 ( 0.000 2.569 2.444) 3.546 4.250 ( 0.000 2.685 -0.850) 2.817 4.297 ( 0.000 -0.301 -0.528) 0.608 4.299 ( 0.000 -0.355 2.253) 2.281 4.301 ( 0.000 0.966 -0.019) 0.966 4.325 ( 0.000 -0.459 1.800) 1.857 4.364 ( 0.000 2.670 0.474) 2.711 4.384 ( 0.000 1.003 -2.001) 2.239 4.389 ( 0.000 4.443 2.076) 4.905 4.408 ( 0.000 0.633 2.125) 2.217 4.408 ( 0.000 0.388 -0.264) 0.469 4.460 ( 0.000 2.083 -1.141) 2.375 4.487 ( 0.000 2.369 -0.218) 2.379 4.491 ( 0.000 4.026 -0.112) 4.028 4.495 ( 0.000 2.179 -0.098) 2.182 4.496 ( 0.000 3.218 -0.990) 3.367 4.516 ( 0.000 2.167 -0.685) 2.272 4.530 ( 0.000 3.491 1.201) 3.692 4.616 ( 0.000 4.037 -3.367) 5.257 4.713 ( 0.000 1.868 1.252) 2.249 4.798 ( 0.000 0.592 -1.934) 2.023 4.835 ( 0.000 -0.585 2.600) 2.665 4.918 ( 0.000 3.491 1.013) 3.635 4.951 ( 0.000 -2.293 -1.829) 2.933 5.011 ( 0.000 -0.875 -0.656) 1.094 5.053 ( 0.000 2.400 0.119) 2.403 5.130 ( 0.000 -1.433 2.227) 2.648 5.178 ( 0.000 -0.128 3.815) 3.817 5.191 ( 0.000 -1.482 -3.224) 3.548 5.277 ( 0.000 0.891 -1.779) 1.990 5.279 ( 0.000 -0.139 -5.262) 5.263 5.333 ( 0.000 -3.619 -1.786) 4.036 5.342 ( 0.000 -4.404 0.243) 4.411 5.451 ( 0.000 -2.778 -5.171) 5.869 5.502 ( 0.000 -6.144 -3.202) 6.929 5.599 ( 0.000 -3.767 1.959) 4.246 5.622 ( 0.000 -3.060 1.078) 3.244 5.739 ( 0.000 -5.542 2.922) 6.266 5.857 ( 0.000 -5.260 -3.900) 6.549 5.997 ( 0.000 -3.569 1.231) 3.776 6.062 ( 0.000 -3.991 -1.465) 4.252 6.100 ( 0.000 -5.020 2.508) 5.611 6.257 ( 0.000 -2.023 -3.192) 3.779 ======================= Grid point 43 (18/42) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -9.423 13.723 1.306) 16.698 0.519 ( 9.423 13.723 1.306) 16.698 0.724 ( -7.804 10.122 9.258) 15.782 0.724 ( 7.804 10.122 9.258) 15.782 0.904 ( -2.346 4.529 -4.155) 6.579 0.904 ( 2.346 4.529 -4.155) 6.579 1.056 ( -7.482 14.354 3.587) 16.580 1.056 ( 7.482 14.354 3.587) 16.580 1.169 ( -6.020 5.140 0.386) 7.925 1.169 ( 6.020 5.140 0.386) 7.925 1.260 ( -2.623 7.722 -0.586) 8.176 1.260 ( 2.623 7.722 -0.586) 8.176 1.299 ( -0.599 8.221 -2.859) 8.725 1.299 ( 0.599 8.221 -2.859) 8.725 1.357 ( -2.305 4.194 -4.535) 6.593 1.357 ( 2.305 4.194 -4.535) 6.593 1.400 ( -2.487 5.046 -1.405) 5.798 1.400 ( 2.487 5.046 -1.405) 5.798 1.479 ( -3.123 0.907 5.085) 6.036 1.479 ( 3.123 0.907 5.085) 6.036 1.584 ( -1.337 3.493 0.670) 3.800 1.584 ( 1.337 3.493 0.670) 3.800 1.680 ( -2.007 1.934 2.633) 3.835 1.680 ( 2.007 1.934 2.633) 3.835 1.761 ( -3.337 4.624 3.128) 6.504 1.761 ( 3.337 4.624 3.128) 6.504 1.824 ( -1.985 7.921 0.020) 8.165 1.824 ( 1.985 7.921 0.020) 8.165 1.906 ( -2.172 -1.758 -4.267) 5.100 1.906 ( 2.172 -1.758 -4.267) 5.100 1.955 ( -3.709 0.613 -5.045) 6.291 1.955 ( 3.709 0.613 -5.045) 6.291 2.068 ( -3.876 6.532 2.759) 8.081 2.068 ( 3.876 6.532 2.759) 8.081 2.128 ( -3.322 4.491 3.756) 6.731 2.128 ( 3.322 4.491 3.756) 6.731 2.185 ( -2.747 6.217 -1.466) 6.953 2.185 ( 2.747 6.217 -1.466) 6.953 2.372 ( -4.212 -0.634 -3.954) 5.812 2.372 ( 4.212 -0.634 -3.954) 5.812 2.497 ( -6.800 -0.036 1.692) 7.008 2.497 ( 6.800 -0.036 1.692) 7.008 2.807 ( -5.372 0.236 -2.463) 5.914 2.807 ( 5.372 0.236 -2.463) 5.914 3.162 ( -4.764 -1.082 3.208) 5.845 3.162 ( 4.764 -1.082 3.208) 5.845 3.358 ( -3.441 -2.912 -1.856) 4.875 3.358 ( 3.441 -2.912 -1.856) 4.875 3.637 ( -2.140 2.132 0.597) 3.079 3.637 ( 2.140 2.132 0.597) 3.079 3.712 ( -0.412 3.505 0.104) 3.531 3.712 ( 0.412 3.505 0.104) 3.531 3.832 ( -0.159 0.564 1.421) 1.537 3.832 ( 0.159 0.564 1.421) 1.537 3.893 ( -1.248 0.733 -0.144) 1.455 3.893 ( 1.248 0.733 -0.144) 1.455 3.944 ( -0.213 4.285 -0.182) 4.294 3.944 ( 0.213 4.285 -0.182) 4.294 3.985 ( -2.030 5.063 -2.025) 5.819 3.985 ( 2.030 5.063 -2.025) 5.819 4.002 ( -0.292 5.619 -0.498) 5.648 4.002 ( 0.292 5.619 -0.498) 5.648 4.057 ( -0.353 1.455 -2.521) 2.932 4.057 ( 0.353 1.455 -2.521) 2.932 4.160 ( -2.282 2.439 0.385) 3.362 4.160 ( 2.282 2.439 0.385) 3.362 4.263 ( -2.071 2.743 1.977) 3.965 4.263 ( 2.071 2.743 1.977) 3.965 4.312 ( -0.846 -0.487 0.970) 1.377 4.312 ( 0.846 -0.487 0.970) 1.377 4.320 ( -0.373 0.350 -0.296) 0.591 4.320 ( 0.373 0.350 -0.296) 0.591 4.375 ( -0.374 3.725 0.816) 3.832 4.375 ( 0.374 3.725 0.816) 3.832 4.449 ( -0.751 0.257 0.316) 0.854 4.449 ( 0.751 0.257 0.316) 0.854 4.477 ( -0.488 3.096 -0.967) 3.280 4.477 ( 0.488 3.096 -0.967) 3.280 4.488 ( -0.507 2.263 -0.700) 2.423 4.488 ( 0.507 2.263 -0.700) 2.423 4.511 ( -0.537 2.725 -0.123) 2.780 4.511 ( 0.537 2.725 -0.123) 2.780 4.572 ( -3.403 4.184 -0.485) 5.415 4.572 ( 3.403 4.184 -0.485) 5.415 4.718 ( -1.829 2.718 1.106) 3.457 4.718 ( 1.829 2.718 1.106) 3.457 4.873 ( -1.448 -0.205 0.050) 1.463 4.873 ( 1.448 -0.205 0.050) 1.463 4.984 ( -1.481 -1.334 -0.240) 2.008 4.984 ( 1.481 -1.334 -0.240) 2.008 5.091 ( -2.068 0.126 0.493) 2.130 5.091 ( 2.068 0.126 0.493) 2.130 5.172 ( -0.802 -0.775 -1.320) 1.728 5.172 ( 0.802 -0.775 -1.320) 1.728 5.268 ( -1.718 -1.014 2.095) 2.893 5.268 ( 1.718 -1.014 2.095) 2.893 5.378 ( -1.649 -3.741 -5.128) 6.558 5.378 ( 1.649 -3.741 -5.128) 6.558 5.464 ( -2.984 -2.750 -2.684) 4.865 5.464 ( 2.984 -2.750 -2.684) 4.865 5.645 ( -3.939 -5.435 1.910) 6.978 5.645 ( 3.939 -5.435 1.910) 6.978 5.742 ( -4.747 -4.871 2.215) 7.153 5.742 ( 4.747 -4.871 2.215) 7.153 5.987 ( -3.639 -2.275 -0.376) 4.308 5.987 ( 3.639 -2.275 -0.376) 4.308 6.271 ( -3.052 -6.533 -3.755) 8.130 6.271 ( 3.052 -6.533 -3.755) 8.130 ======================= Grid point 45 (19/42) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 13.704 5.360) 14.715 0.834 ( 0.000 15.187 2.732) 15.431 0.967 ( 0.000 10.294 -0.617) 10.312 1.005 ( 0.000 11.030 -2.618) 11.336 1.027 ( 0.000 7.671 -1.438) 7.805 1.085 ( 0.000 5.115 -3.942) 6.458 1.167 ( 0.000 7.710 0.353) 7.718 1.251 ( 0.000 11.189 -3.500) 11.724 1.326 ( 0.000 2.652 4.060) 4.849 1.329 ( 0.000 8.128 0.111) 8.129 1.385 ( 0.000 6.519 -2.079) 6.842 1.396 ( 0.000 4.928 -0.977) 5.024 1.423 ( 0.000 10.939 2.131) 11.145 1.444 ( 0.000 5.687 -1.798) 5.964 1.482 ( 0.000 9.896 3.948) 10.654 1.491 ( 0.000 6.257 -0.859) 6.316 1.496 ( 0.000 5.638 -1.222) 5.768 1.570 ( 0.000 6.331 2.291) 6.733 1.578 ( 0.000 7.657 0.617) 7.681 1.620 ( 0.000 3.629 -0.705) 3.697 1.661 ( 0.000 2.294 2.195) 3.175 1.741 ( 0.000 2.276 0.863) 2.434 1.784 ( 0.000 3.404 -1.763) 3.833 1.785 ( 0.000 8.749 0.736) 8.780 1.831 ( 0.000 1.560 -1.008) 1.857 1.889 ( 0.000 2.771 -0.267) 2.784 1.904 ( 0.000 9.560 -0.127) 9.561 1.954 ( 0.000 6.509 3.369) 7.329 1.969 ( 0.000 3.035 2.061) 3.669 1.983 ( 0.000 9.172 0.513) 9.186 2.017 ( 0.000 9.802 -2.296) 10.068 2.055 ( 0.000 3.102 1.040) 3.272 2.121 ( 0.000 12.501 -0.196) 12.502 2.200 ( 0.000 -1.037 -0.564) 1.180 2.214 ( 0.000 5.132 1.536) 5.357 2.229 ( 0.000 3.045 1.067) 3.227 2.354 ( 0.000 8.720 1.186) 8.800 2.377 ( 0.000 6.183 0.297) 6.190 2.385 ( 0.000 9.995 -2.021) 10.197 2.453 ( 0.000 9.622 -1.011) 9.675 2.460 ( 0.000 4.856 -0.598) 4.893 2.630 ( 0.000 9.900 -9.228) 13.534 2.879 ( 0.000 3.329 -0.199) 3.335 2.895 ( 0.000 3.683 1.026) 3.823 3.054 ( 0.000 -1.350 1.490) 2.011 3.193 ( 0.000 -4.608 -3.097) 5.552 3.215 ( 0.000 -1.384 3.722) 3.971 3.352 ( 0.000 -2.678 -2.101) 3.404 3.659 ( 0.000 3.306 1.480) 3.622 3.727 ( 0.000 1.863 -1.126) 2.177 3.763 ( 0.000 3.026 1.082) 3.214 3.788 ( 0.000 2.927 0.150) 2.931 3.857 ( 0.000 0.935 1.111) 1.452 3.871 ( 0.000 0.127 0.706) 0.717 3.904 ( 0.000 3.471 -0.297) 3.484 3.920 ( 0.000 0.800 -0.855) 1.171 4.012 ( 0.000 1.494 0.128) 1.499 4.031 ( 0.000 3.336 0.499) 3.373 4.037 ( 0.000 4.454 -0.038) 4.454 4.061 ( 0.000 1.280 0.186) 1.293 4.066 ( 0.000 1.417 -1.274) 1.905 4.080 ( 0.000 0.839 -1.335) 1.576 4.102 ( 0.000 0.773 -0.572) 0.962 4.130 ( 0.000 3.783 -0.099) 3.784 4.223 ( 0.000 4.727 0.943) 4.820 4.238 ( 0.000 0.211 -0.175) 0.274 4.267 ( 0.000 -0.676 1.724) 1.852 4.292 ( 0.000 0.464 1.964) 2.018 4.312 ( 0.000 2.995 1.106) 3.193 4.334 ( 0.000 1.971 -0.383) 2.008 4.354 ( 0.000 2.445 -2.333) 3.380 4.372 ( 0.000 -1.354 -0.585) 1.475 4.381 ( 0.000 0.053 0.705) 0.707 4.417 ( 0.000 0.355 -0.085) 0.365 4.454 ( 0.000 1.344 1.890) 2.319 4.472 ( 0.000 2.861 1.004) 3.032 4.478 ( 0.000 0.709 0.023) 0.709 4.496 ( 0.000 1.724 1.954) 2.606 4.546 ( 0.000 1.978 -1.696) 2.606 4.560 ( 0.000 2.171 -0.702) 2.282 4.575 ( 0.000 3.771 0.281) 3.781 4.597 ( 0.000 4.615 -0.531) 4.645 4.685 ( 0.000 8.793 0.138) 8.794 4.693 ( 0.000 2.116 0.029) 2.116 4.741 ( 0.000 -0.089 1.352) 1.355 4.810 ( 0.000 0.151 -1.428) 1.436 4.833 ( 0.000 1.903 0.474) 1.962 4.867 ( 0.000 -5.538 -0.593) 5.569 4.938 ( 0.000 -0.650 2.342) 2.431 4.963 ( 0.000 -4.052 1.620) 4.364 5.072 ( 0.000 0.229 1.282) 1.302 5.091 ( 0.000 -2.198 1.513) 2.668 5.139 ( 0.000 -2.986 -0.186) 2.992 5.180 ( 0.000 0.002 0.477) 0.477 5.199 ( 0.000 -6.296 -0.058) 6.297 5.210 ( 0.000 -5.400 -0.822) 5.462 5.259 ( 0.000 -3.087 -1.108) 3.280 5.293 ( 0.000 -2.886 -2.273) 3.674 5.338 ( 0.000 -7.294 -1.908) 7.539 5.351 ( 0.000 -6.298 -0.960) 6.371 5.454 ( 0.000 -9.777 3.867) 10.514 5.510 ( 0.000 -7.784 4.170) 8.831 5.659 ( 0.000 -1.129 -1.347) 1.757 5.772 ( 0.000 -2.905 -7.816) 8.339 5.939 ( 0.000 -2.331 -1.845) 2.973 5.967 ( 0.000 -5.187 -2.030) 5.570 5.994 ( 0.000 -4.294 2.952) 5.211 6.203 ( 0.000 -3.121 -4.619) 5.574 ======================= Grid point 46 (20/42) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -5.884 14.538 1.646) 15.770 0.829 ( 5.884 14.538 1.646) 15.770 0.928 ( -5.877 10.215 3.816) 12.387 0.928 ( 5.877 10.215 3.816) 12.387 1.036 ( -2.433 8.476 -3.803) 9.604 1.036 ( 2.433 8.476 -3.803) 9.604 1.256 ( -3.996 6.855 -0.615) 7.959 1.256 ( 3.996 6.855 -0.615) 7.959 1.333 ( -3.312 5.362 -2.066) 6.632 1.333 ( 3.312 5.362 -2.066) 6.632 1.395 ( -2.284 5.321 -3.017) 6.530 1.395 ( 2.284 5.321 -3.017) 6.530 1.442 ( -1.966 5.335 1.672) 5.926 1.442 ( 1.966 5.335 1.672) 5.926 1.489 ( -1.068 6.143 -1.493) 6.412 1.489 ( 1.068 6.143 -1.493) 6.412 1.543 ( -2.694 8.875 3.296) 9.843 1.543 ( 2.694 8.875 3.296) 9.843 1.588 ( -6.104 6.507 1.023) 8.980 1.588 ( 6.104 6.507 1.023) 8.980 1.704 ( -2.588 9.300 1.297) 9.741 1.704 ( 2.588 9.300 1.297) 9.741 1.756 ( -2.938 5.369 1.340) 6.265 1.756 ( 2.938 5.369 1.340) 6.265 1.836 ( -2.104 4.630 1.932) 5.440 1.836 ( 2.104 4.630 1.932) 5.440 1.915 ( -0.345 3.122 -0.649) 3.207 1.915 ( 0.345 3.122 -0.649) 3.207 1.975 ( -1.003 4.445 -1.006) 4.666 1.975 ( 1.003 4.445 -1.006) 4.666 2.058 ( -1.865 7.664 -1.303) 7.995 2.058 ( 1.865 7.664 -1.303) 7.995 2.170 ( -2.212 5.853 1.160) 6.364 2.170 ( 2.212 5.853 1.160) 6.364 2.228 ( -0.528 1.455 0.625) 1.670 2.228 ( 0.528 1.455 0.625) 1.670 2.348 ( -0.136 9.984 -0.008) 9.985 2.348 ( 0.136 9.984 -0.008) 9.985 2.452 ( -0.295 7.987 -1.277) 8.093 2.452 ( 0.295 7.987 -1.277) 8.093 2.553 ( -7.722 7.418 -1.773) 10.853 2.553 ( 7.722 7.418 -1.773) 10.853 2.845 ( -3.994 3.795 -2.479) 6.041 2.845 ( 3.994 3.795 -2.479) 6.041 3.138 ( -4.979 -1.146 2.911) 5.880 3.138 ( 4.979 -1.146 2.911) 5.880 3.288 ( -4.592 -3.708 -2.068) 6.254 3.288 ( 4.592 -3.708 -2.068) 6.254 3.688 ( -2.128 2.735 0.602) 3.517 3.688 ( 2.128 2.735 0.602) 3.517 3.779 ( -0.615 2.827 0.267) 2.906 3.779 ( 0.615 2.827 0.267) 2.906 3.858 ( -0.606 1.388 0.796) 1.711 3.858 ( 0.606 1.388 0.796) 1.711 3.913 ( -0.543 1.670 -0.377) 1.796 3.913 ( 0.543 1.670 -0.377) 1.796 4.024 ( -0.815 2.239 0.358) 2.410 4.024 ( 0.815 2.239 0.358) 2.410 4.050 ( -0.628 2.803 0.275) 2.886 4.050 ( 0.628 2.803 0.275) 2.886 4.073 ( -0.451 1.478 -1.384) 2.074 4.073 ( 0.451 1.478 -1.384) 2.074 4.110 ( -1.108 2.161 -0.550) 2.490 4.110 ( 1.108 2.161 -0.550) 2.490 4.242 ( -1.045 2.396 1.581) 3.055 4.242 ( 1.045 2.396 1.581) 3.055 4.296 ( -2.663 0.005 -0.192) 2.670 4.296 ( 2.663 0.005 -0.192) 2.670 4.314 ( -1.247 3.084 1.061) 3.492 4.314 ( 1.247 3.084 1.061) 3.492 4.339 ( -1.169 0.827 -0.262) 1.455 4.339 ( 1.169 0.827 -0.262) 1.455 4.419 ( -0.794 -0.232 -0.563) 1.001 4.419 ( 0.794 -0.232 -0.563) 1.001 4.465 ( -0.393 1.508 1.124) 1.921 4.465 ( 0.393 1.508 1.124) 1.921 4.494 ( -0.713 1.320 0.887) 1.743 4.494 ( 0.713 1.320 0.887) 1.743 4.554 ( -0.490 2.324 -1.142) 2.636 4.554 ( 0.490 2.324 -1.142) 2.636 4.588 ( -0.821 3.904 -0.105) 3.991 4.588 ( 0.821 3.904 -0.105) 3.991 4.706 ( -0.495 5.681 -0.343) 5.713 4.706 ( 0.495 5.681 -0.343) 5.713 4.750 ( -2.387 2.065 1.039) 3.323 4.750 ( 2.387 2.065 1.039) 3.323 4.846 ( -1.001 -2.778 0.142) 2.956 4.846 ( 1.001 -2.778 0.142) 2.956 4.937 ( -0.979 -2.863 0.922) 3.163 4.937 ( 0.979 -2.863 0.922) 3.163 5.073 ( -1.181 -1.934 1.402) 2.665 5.073 ( 1.181 -1.934 1.402) 2.665 5.131 ( -0.472 -2.835 0.440) 2.908 5.131 ( 0.472 -2.835 0.440) 2.908 5.241 ( -0.676 -2.429 -0.731) 2.625 5.241 ( 0.676 -2.429 -0.731) 2.625 5.264 ( -2.224 -5.699 -2.056) 6.454 5.264 ( 2.224 -5.699 -2.056) 6.454 5.390 ( -1.411 -4.547 -0.746) 4.819 5.390 ( 1.411 -4.547 -0.746) 4.819 5.474 ( -3.017 -10.019 4.108) 11.242 5.474 ( 3.017 -10.019 4.108) 11.242 5.678 ( -3.435 -0.978 -3.369) 4.910 5.678 ( 3.435 -0.978 -3.369) 4.910 5.925 ( -2.325 -3.546 -0.363) 4.255 5.925 ( 2.325 -3.546 -0.363) 4.255 6.149 ( -5.352 -4.965 -3.596) 8.138 6.149 ( 5.352 -4.965 -3.596) 8.138 ======================= Grid point 48 (21/42) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 0.000 11.065 1.990) 11.243 1.113 ( 0.000 10.555 -1.500) 10.661 1.139 ( 0.000 5.607 -1.474) 5.798 1.178 ( 0.000 4.503 -1.749) 4.831 1.204 ( 0.000 9.551 0.378) 9.559 1.224 ( 0.000 9.771 -2.148) 10.005 1.363 ( 0.000 7.140 0.629) 7.168 1.398 ( 0.000 6.995 1.683) 7.195 1.404 ( 0.000 4.772 -1.568) 5.023 1.459 ( 0.000 4.563 -2.727) 5.316 1.511 ( 0.000 6.609 0.434) 6.623 1.534 ( 0.000 10.961 0.394) 10.968 1.555 ( 0.000 5.055 -0.764) 5.112 1.559 ( 0.000 4.920 2.544) 5.539 1.621 ( 0.000 3.742 1.440) 4.010 1.622 ( 0.000 5.543 -1.190) 5.669 1.623 ( 0.000 4.212 -0.438) 4.235 1.629 ( 0.000 6.411 -0.261) 6.416 1.704 ( 0.000 2.354 0.694) 2.454 1.719 ( 0.000 2.701 1.143) 2.933 1.739 ( 0.000 5.022 3.954) 6.392 1.844 ( 0.000 3.810 -1.804) 4.215 1.860 ( 0.000 1.095 -0.038) 1.096 1.885 ( 0.000 5.314 -1.615) 5.554 1.933 ( 0.000 5.061 -0.709) 5.110 1.934 ( 0.000 0.150 2.562) 2.566 1.967 ( 0.000 1.773 0.273) 1.794 2.031 ( 0.000 2.173 0.360) 2.203 2.111 ( 0.000 11.914 4.163) 12.621 2.156 ( 0.000 0.278 1.103) 1.137 2.163 ( 0.000 6.460 3.304) 7.256 2.193 ( 0.000 3.542 -0.812) 3.634 2.212 ( 0.000 7.677 -2.106) 7.961 2.300 ( 0.000 3.666 -2.762) 4.590 2.327 ( 0.000 7.887 -1.304) 7.995 2.401 ( 0.000 11.493 -3.947) 12.152 2.449 ( 0.000 6.479 1.300) 6.608 2.567 ( 0.000 9.628 2.664) 9.989 2.576 ( 0.000 9.281 -2.971) 9.745 2.670 ( 0.000 11.867 4.828) 12.811 2.702 ( 0.000 11.293 -2.112) 11.489 2.863 ( 0.000 10.125 -4.308) 11.004 2.972 ( 0.000 4.654 -0.388) 4.670 3.016 ( 0.000 7.111 -0.636) 7.140 3.049 ( 0.000 1.947 -1.170) 2.272 3.097 ( 0.000 -3.850 -1.371) 4.087 3.189 ( 0.000 -1.079 2.989) 3.178 3.293 ( 0.000 -2.879 -1.563) 3.276 3.732 ( 0.000 3.444 0.293) 3.457 3.754 ( 0.000 0.820 -0.517) 0.969 3.820 ( 0.000 2.203 0.234) 2.215 3.827 ( 0.000 0.673 -0.089) 0.678 3.859 ( 0.000 -0.922 1.007) 1.365 3.886 ( 0.000 2.001 -0.141) 2.006 3.938 ( 0.000 0.629 0.704) 0.944 3.981 ( 0.000 3.383 -1.158) 3.576 4.031 ( 0.000 0.131 1.058) 1.066 4.062 ( 0.000 -0.737 2.650) 2.750 4.077 ( 0.000 1.225 0.490) 1.319 4.088 ( 0.000 1.013 0.895) 1.352 4.098 ( 0.000 0.824 -0.312) 0.881 4.113 ( 0.000 2.899 -0.763) 2.998 4.127 ( 0.000 1.762 0.205) 1.773 4.190 ( 0.000 1.949 -1.855) 2.691 4.198 ( 0.000 -2.626 -0.055) 2.626 4.220 ( 0.000 -0.981 -0.917) 1.343 4.266 ( 0.000 -1.523 1.380) 2.056 4.311 ( 0.000 0.602 -0.606) 0.854 4.317 ( 0.000 -2.749 -1.246) 3.018 4.327 ( 0.000 -1.577 -0.361) 1.618 4.370 ( 0.000 -0.931 1.611) 1.861 4.385 ( 0.000 1.725 1.351) 2.191 4.426 ( 0.000 2.188 -0.932) 2.378 4.435 ( 0.000 1.542 -0.949) 1.810 4.477 ( 0.000 1.764 1.551) 2.349 4.503 ( 0.000 1.243 -0.301) 1.279 4.516 ( 0.000 1.369 1.774) 2.240 4.536 ( 0.000 -2.441 0.565) 2.506 4.543 ( 0.000 2.374 1.393) 2.753 4.577 ( 0.000 -0.044 0.213) 0.218 4.617 ( 0.000 -4.509 -0.352) 4.523 4.639 ( 0.000 1.307 -0.712) 1.489 4.719 ( 0.000 -1.944 -0.430) 1.992 4.727 ( 0.000 -5.677 -0.705) 5.721 4.746 ( 0.000 3.865 0.699) 3.928 4.798 ( 0.000 1.800 -1.254) 2.194 4.847 ( 0.000 2.372 -0.249) 2.385 4.852 ( 0.000 -0.671 -0.920) 1.138 4.888 ( 0.000 -1.850 0.949) 2.079 4.902 ( 0.000 -2.367 0.528) 2.425 5.035 ( 0.000 -3.559 0.352) 3.576 5.074 ( 0.000 -1.343 -1.194) 1.797 5.090 ( 0.000 -1.589 1.017) 1.886 5.101 ( 0.000 -2.659 0.306) 2.676 5.122 ( 0.000 -2.342 -0.752) 2.460 5.153 ( 0.000 -1.399 -0.459) 1.473 5.170 ( 0.000 -5.592 3.296) 6.491 5.199 ( 0.000 -4.020 0.231) 4.027 5.214 ( 0.000 -7.545 2.696) 8.012 5.250 ( 0.000 0.586 -0.260) 0.641 5.346 ( 0.000 -0.991 2.183) 2.398 5.356 ( 0.000 -6.176 5.310) 8.145 5.658 ( 0.000 -0.062 -3.008) 3.009 5.705 ( 0.000 -4.010 -5.347) 6.683 5.866 ( 0.000 -4.471 -1.290) 4.653 5.892 ( 0.000 -2.443 -2.881) 3.777 5.923 ( 0.000 -2.995 2.703) 4.034 6.125 ( 0.000 -4.695 -4.656) 6.612 ======================= Grid point 49 (22/42) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -3.662 8.440 1.457) 9.315 1.063 ( 3.662 8.440 1.457) 9.315 1.144 ( -1.478 8.631 -1.958) 8.972 1.144 ( 1.478 8.631 -1.958) 8.972 1.220 ( -0.528 9.206 -1.005) 9.276 1.220 ( 0.528 9.206 -1.005) 9.276 1.381 ( -1.266 4.960 1.157) 5.248 1.381 ( 1.266 4.960 1.157) 5.248 1.442 ( -2.578 5.632 -2.020) 6.515 1.442 ( 2.578 5.632 -2.020) 6.515 1.504 ( -0.480 7.041 0.143) 7.058 1.504 ( 0.480 7.041 0.143) 7.058 1.553 ( -2.630 5.847 -2.028) 6.725 1.553 ( 2.630 5.847 -2.028) 6.725 1.615 ( -0.631 5.601 0.664) 5.676 1.615 ( 0.631 5.601 0.664) 5.676 1.657 ( -2.021 4.163 0.213) 4.633 1.657 ( 2.021 4.163 0.213) 4.633 1.700 ( -0.059 5.004 1.462) 5.213 1.700 ( 0.059 5.004 1.462) 5.213 1.803 ( -2.526 1.589 1.847) 3.509 1.803 ( 2.526 1.589 1.847) 3.509 1.856 ( -2.100 4.483 1.564) 5.192 1.856 ( 2.100 4.483 1.564) 5.192 1.948 ( -0.894 1.981 0.365) 2.204 1.948 ( 0.894 1.981 0.365) 2.204 2.016 ( -2.946 1.490 -2.429) 4.099 2.016 ( 2.946 1.490 -2.429) 4.099 2.102 ( -2.137 9.628 3.147) 10.352 2.102 ( 2.137 9.628 3.147) 10.352 2.204 ( -1.919 3.971 0.798) 4.482 2.204 ( 1.919 3.971 0.798) 4.482 2.225 ( -2.830 6.564 0.249) 7.152 2.225 ( 2.830 6.564 0.249) 7.152 2.351 ( -3.407 7.943 -4.205) 9.611 2.351 ( 3.407 7.943 -4.205) 9.611 2.550 ( -2.475 8.462 1.696) 8.979 2.550 ( 2.475 8.462 1.696) 8.979 2.621 ( -4.025 8.980 -0.954) 9.886 2.621 ( 4.025 8.980 -0.954) 9.886 2.767 ( -5.880 10.103 -0.001) 11.690 2.767 ( 5.880 10.103 -0.001) 11.690 2.973 ( -1.668 8.201 -3.124) 8.933 2.973 ( 1.668 8.201 -3.124) 8.933 3.119 ( -4.021 -0.718 1.919) 4.513 3.119 ( 4.021 -0.718 1.919) 4.513 3.215 ( -5.362 -2.966 -1.223) 6.248 3.215 ( 5.362 -2.966 -1.223) 6.248 3.740 ( -0.757 2.088 -0.143) 2.225 3.740 ( 0.757 2.088 -0.143) 2.225 3.824 ( -0.269 1.511 0.059) 1.536 3.824 ( 0.269 1.511 0.059) 1.536 3.873 ( -0.943 0.230 0.617) 1.150 3.873 ( 0.943 0.230 0.617) 1.150 3.961 ( -1.443 2.559 -0.194) 2.945 3.961 ( 1.443 2.559 -0.194) 2.945 4.042 ( -0.845 0.002 1.519) 1.738 4.042 ( 0.845 0.002 1.519) 1.738 4.093 ( -0.269 0.959 1.149) 1.520 4.093 ( 0.269 0.959 1.149) 1.520 4.108 ( -0.419 1.966 -0.758) 2.148 4.108 ( 0.419 1.966 -0.758) 2.148 4.136 ( -1.392 0.952 -0.170) 1.695 4.136 ( 1.392 0.952 -0.170) 1.695 4.233 ( -0.526 -1.371 -0.417) 1.526 4.233 ( 0.526 -1.371 -0.417) 1.526 4.293 ( -2.078 -1.111 -0.930) 2.533 4.293 ( 2.078 -1.111 -0.930) 2.533 4.314 ( -0.423 -1.216 0.025) 1.287 4.314 ( 0.423 -1.216 0.025) 1.287 4.375 ( -0.779 -0.273 0.799) 1.149 4.375 ( 0.779 -0.273 0.799) 1.149 4.440 ( -1.497 3.102 -0.299) 3.457 4.440 ( 1.497 3.102 -0.299) 3.457 4.493 ( -0.965 1.299 0.147) 1.625 4.493 ( 0.965 1.299 0.147) 1.625 4.529 ( -1.044 1.014 1.793) 2.309 4.529 ( 1.044 1.014 1.793) 2.309 4.555 ( -1.477 -2.181 0.541) 2.689 4.555 ( 1.477 -2.181 0.541) 2.689 4.626 ( -0.930 -0.928 -0.411) 1.377 4.626 ( 0.930 -0.928 -0.411) 1.377 4.721 ( -0.243 -3.157 -0.384) 3.189 4.721 ( 0.243 -3.157 -0.384) 3.189 4.777 ( -1.960 1.901 -0.001) 2.730 4.777 ( 1.960 1.901 -0.001) 2.730 4.853 ( -0.936 1.806 -1.058) 2.293 4.853 ( 0.936 1.806 -1.058) 2.293 4.885 ( -0.433 -1.900 -0.210) 1.960 4.885 ( 0.433 -1.900 -0.210) 1.960 5.028 ( -0.972 -1.887 -0.022) 2.123 5.028 ( 0.972 -1.887 -0.022) 2.123 5.086 ( -0.128 -1.374 0.883) 1.638 5.086 ( 0.128 -1.374 0.883) 1.638 5.137 ( -0.582 -4.458 -1.008) 4.607 5.137 ( 0.582 -4.458 -1.008) 4.607 5.188 ( -1.461 -4.083 2.260) 4.890 5.188 ( 1.461 -4.083 2.260) 4.890 5.293 ( -4.761 -5.325 4.701) 8.551 5.293 ( 4.761 -5.325 4.701) 8.551 5.329 ( -2.507 -1.862 0.454) 3.156 5.329 ( 2.507 -1.862 0.454) 3.156 5.666 ( -1.438 -1.171 -4.568) 4.930 5.666 ( 1.438 -1.171 -4.568) 4.930 5.851 ( -1.300 -3.439 0.417) 3.699 5.851 ( 1.300 -3.439 0.417) 3.699 6.057 ( -5.522 -4.398 -3.276) 7.782 6.057 ( 5.522 -4.398 -3.276) 7.782 ======================= Grid point 51 (23/42) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 0.000 4.441 0.493) 4.468 1.200 ( 0.000 1.377 -0.089) 1.380 1.242 ( 0.000 2.119 -0.708) 2.234 1.249 ( 0.000 2.013 -0.558) 2.089 1.394 ( 0.000 8.242 -1.142) 8.321 1.413 ( 0.000 8.119 -1.740) 8.304 1.485 ( 0.000 6.350 -0.273) 6.356 1.515 ( 0.000 6.207 -0.471) 6.225 1.524 ( 0.000 4.383 -0.193) 4.388 1.570 ( 0.000 5.231 -1.957) 5.585 1.622 ( 0.000 2.888 2.241) 3.656 1.642 ( 0.000 1.685 0.192) 1.696 1.680 ( 0.000 3.579 0.816) 3.671 1.683 ( 0.000 6.646 0.300) 6.652 1.710 ( 0.000 7.597 0.701) 7.629 1.731 ( 0.000 4.519 -0.194) 4.523 1.748 ( 0.000 2.955 -0.874) 3.081 1.782 ( 0.000 6.280 -1.544) 6.467 1.783 ( 0.000 7.139 1.718) 7.343 1.801 ( 0.000 8.535 1.838) 8.730 1.807 ( 0.000 2.721 3.576) 4.493 1.870 ( 0.000 0.319 1.416) 1.452 1.878 ( 0.000 1.112 -0.215) 1.133 1.923 ( 0.000 0.865 -1.277) 1.543 2.004 ( 0.000 2.773 -1.016) 2.954 2.008 ( 0.000 2.877 -0.463) 2.914 2.009 ( 0.000 3.890 0.519) 3.925 2.075 ( 0.000 1.916 -2.072) 2.821 2.145 ( 0.000 -0.205 1.568) 1.581 2.233 ( 0.000 0.541 -2.769) 2.821 2.236 ( 0.000 2.348 3.075) 3.869 2.306 ( 0.000 4.974 0.861) 5.048 2.324 ( 0.000 3.726 -0.263) 3.735 2.458 ( 0.000 4.223 0.502) 4.253 2.459 ( 0.000 6.739 -1.573) 6.920 2.519 ( 0.000 5.674 -6.886) 8.922 2.645 ( 0.000 7.601 2.867) 8.123 2.735 ( 0.000 6.506 1.350) 6.645 2.753 ( 0.000 7.036 -2.992) 7.646 2.867 ( 0.000 4.126 -2.350) 4.748 2.892 ( 0.000 9.207 5.699) 10.828 2.951 ( 0.000 -4.352 4.079) 5.964 2.980 ( 0.000 2.922 0.420) 2.952 3.118 ( 0.000 2.572 0.353) 2.596 3.137 ( 0.000 5.227 -0.715) 5.275 3.159 ( 0.000 4.374 -3.207) 5.423 3.195 ( 0.000 3.322 -0.306) 3.336 3.241 ( 0.000 -2.057 -1.185) 2.374 3.765 ( 0.000 0.434 0.180) 0.470 3.792 ( 0.000 2.254 -1.025) 2.476 3.820 ( 0.000 -0.744 1.667) 1.825 3.843 ( 0.000 0.260 -0.701) 0.748 3.849 ( 0.000 -0.058 0.060) 0.083 3.924 ( 0.000 0.679 -0.930) 1.151 3.935 ( 0.000 -0.905 2.009) 2.204 4.013 ( 0.000 -0.905 -0.910) 1.283 4.015 ( 0.000 -1.252 1.824) 2.213 4.055 ( 0.000 0.137 2.098) 2.103 4.087 ( 0.000 0.033 0.698) 0.699 4.104 ( 0.000 0.536 1.157) 1.275 4.109 ( 0.000 0.331 -0.163) 0.369 4.148 ( 0.000 -1.010 -3.317) 3.468 4.160 ( 0.000 0.456 1.258) 1.338 4.166 ( 0.000 0.308 -0.653) 0.722 4.187 ( 0.000 -0.879 -2.623) 2.766 4.204 ( 0.000 -1.169 -0.707) 1.366 4.252 ( 0.000 -1.638 0.626) 1.753 4.271 ( 0.000 0.885 1.162) 1.461 4.285 ( 0.000 -1.933 -0.387) 1.972 4.325 ( 0.000 0.834 -1.033) 1.328 4.332 ( 0.000 -2.264 2.998) 3.757 4.400 ( 0.000 -5.024 1.440) 5.226 4.408 ( 0.000 0.359 -0.099) 0.372 4.435 ( 0.000 -0.604 0.435) 0.744 4.495 ( 0.000 -3.122 -0.737) 3.208 4.514 ( 0.000 0.176 -1.033) 1.048 4.524 ( 0.000 1.900 -0.301) 1.924 4.531 ( 0.000 2.113 -1.139) 2.401 4.557 ( 0.000 2.722 1.058) 2.920 4.591 ( 0.000 1.463 0.248) 1.484 4.593 ( 0.000 2.164 0.607) 2.248 4.640 ( 0.000 -0.794 -2.168) 2.309 4.642 ( 0.000 -1.760 -1.273) 2.172 4.660 ( 0.000 -2.116 -1.199) 2.432 4.821 ( 0.000 2.842 0.517) 2.888 4.837 ( 0.000 1.136 -0.103) 1.140 4.853 ( 0.000 0.299 -0.193) 0.356 4.856 ( 0.000 -1.765 -1.183) 2.125 4.864 ( 0.000 -0.319 -0.666) 0.738 4.864 ( 0.000 1.603 -0.663) 1.734 4.974 ( 0.000 -1.789 2.723) 3.258 5.035 ( 0.000 -1.714 0.510) 1.788 5.064 ( 0.000 -2.124 3.674) 4.244 5.074 ( 0.000 -0.660 0.678) 0.947 5.081 ( 0.000 -0.801 -0.559) 0.977 5.083 ( 0.000 -0.764 1.303) 1.511 5.128 ( 0.000 -1.287 -1.768) 2.187 5.139 ( 0.000 -1.764 4.482) 4.817 5.181 ( 0.000 0.316 0.327) 0.455 5.256 ( 0.000 -0.514 0.480) 0.703 5.268 ( 0.000 -2.442 2.466) 3.471 5.334 ( 0.000 -0.354 -0.555) 0.658 5.599 ( 0.000 -6.396 -3.066) 7.092 5.620 ( 0.000 -4.139 -2.921) 5.066 5.783 ( 0.000 -3.395 -0.108) 3.397 5.832 ( 0.000 -3.354 -1.830) 3.821 5.858 ( 0.000 -3.543 2.484) 4.327 6.008 ( 0.000 -6.617 -3.317) 7.402 ======================= Grid point 52 (24/42) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -0.796 3.356 0.515) 3.488 1.185 ( 0.796 3.356 0.515) 3.488 1.243 ( -0.467 2.032 -1.093) 2.354 1.243 ( 0.467 2.032 -1.093) 2.354 1.401 ( -0.582 7.663 -1.461) 7.822 1.401 ( 0.582 7.663 -1.461) 7.822 1.481 ( -0.642 5.390 0.510) 5.452 1.481 ( 0.642 5.390 0.510) 5.452 1.560 ( -2.155 5.308 -2.035) 6.080 1.560 ( 2.155 5.308 -2.035) 6.080 1.645 ( -1.494 4.744 1.400) 5.167 1.645 ( 1.494 4.744 1.400) 5.167 1.666 ( -2.570 5.104 0.375) 5.727 1.666 ( 2.570 5.104 0.375) 5.727 1.734 ( -1.192 5.597 0.185) 5.725 1.734 ( 1.192 5.597 0.185) 5.725 1.752 ( -1.928 3.879 -1.073) 4.463 1.752 ( 1.928 3.879 -1.073) 4.463 1.799 ( -0.605 5.861 1.733) 6.141 1.799 ( 0.605 5.861 1.733) 6.141 1.844 ( -1.781 2.725 2.646) 4.195 1.844 ( 1.781 2.725 2.646) 4.195 1.904 ( -1.609 1.422 0.033) 2.148 1.904 ( 1.609 1.422 0.033) 2.148 1.999 ( -0.363 2.913 0.389) 2.961 1.999 ( 0.363 2.913 0.389) 2.961 2.050 ( -1.948 2.316 -2.271) 3.784 2.050 ( 1.948 2.316 -2.271) 3.784 2.179 ( -2.424 1.063 1.635) 3.111 2.179 ( 2.424 1.063 1.635) 3.111 2.276 ( -1.994 2.688 -1.964) 3.880 2.276 ( 1.994 2.688 -1.964) 3.880 2.364 ( -3.001 3.991 1.411) 5.189 2.364 ( 3.001 3.991 1.411) 5.189 2.533 ( -2.261 8.026 -5.206) 9.830 2.533 ( 2.261 8.026 -5.206) 9.830 2.683 ( -3.764 4.637 1.726) 6.217 2.683 ( 3.764 4.637 1.726) 6.217 2.789 ( -2.907 6.685 0.112) 7.290 2.789 ( 2.907 6.685 0.112) 7.290 2.912 ( -1.221 3.794 4.093) 5.713 2.912 ( 1.221 3.794 4.093) 5.713 3.096 ( -4.043 -0.168 -0.033) 4.046 3.096 ( 4.043 -0.168 -0.033) 4.046 3.135 ( -0.659 4.911 -1.836) 5.284 3.135 ( 0.659 4.911 -1.836) 5.284 3.197 ( -1.507 1.780 -1.035) 2.551 3.197 ( 1.507 1.780 -1.035) 2.551 3.768 ( -0.494 0.770 0.197) 0.936 3.768 ( 0.494 0.770 0.197) 0.936 3.842 ( -0.148 0.261 -0.707) 0.769 3.842 ( 0.148 0.261 -0.707) 0.769 3.875 ( -2.159 0.027 0.973) 2.368 3.875 ( 2.159 0.027 0.973) 2.368 3.991 ( -2.038 -0.437 -0.284) 2.104 3.991 ( 2.038 -0.437 -0.284) 2.104 4.033 ( -1.283 -0.542 1.763) 2.247 4.033 ( 1.283 -0.542 1.763) 2.247 4.104 ( -0.425 0.437 1.167) 1.316 4.104 ( 0.425 0.437 1.167) 1.316 4.137 ( -1.477 0.591 -0.931) 1.843 4.137 ( 1.477 0.591 -0.931) 1.843 4.151 ( -0.545 -0.156 -0.987) 1.139 4.151 ( 0.545 -0.156 -0.987) 1.139 4.200 ( -0.561 -1.557 -1.025) 1.947 4.200 ( 0.561 -1.557 -1.025) 1.947 4.263 ( -0.655 -0.867 0.598) 1.240 4.263 ( 0.655 -0.867 0.598) 1.240 4.303 ( -1.392 -0.701 -0.629) 1.681 4.303 ( 1.392 -0.701 -0.629) 1.681 4.352 ( -1.805 -1.776 2.118) 3.301 4.352 ( 1.805 -1.776 2.118) 3.301 4.441 ( -2.879 -2.994 -0.040) 4.154 4.441 ( 2.879 -2.994 -0.040) 4.154 4.504 ( -2.337 0.348 0.068) 2.364 4.504 ( 2.337 0.348 0.068) 2.364 4.529 ( -0.441 1.843 -1.149) 2.217 4.529 ( 0.441 1.843 -1.149) 2.217 4.563 ( -1.069 1.736 1.143) 2.337 4.563 ( 1.069 1.736 1.143) 2.337 4.614 ( -1.366 0.636 -0.736) 1.677 4.614 ( 1.366 0.636 -0.736) 1.677 4.658 ( -0.703 -1.817 -2.035) 2.817 4.658 ( 0.703 -1.817 -2.035) 2.817 4.830 ( -0.576 1.774 0.179) 1.874 4.830 ( 0.576 1.774 0.179) 1.874 4.853 ( -0.110 0.058 -0.569) 0.583 4.853 ( 0.110 0.058 -0.569) 0.583 4.866 ( -0.021 0.057 -0.721) 0.724 4.866 ( 0.021 0.057 -0.721) 0.724 4.994 ( -1.994 -1.347 1.969) 3.109 4.994 ( 1.994 -1.347 1.969) 3.109 5.071 ( -0.072 -0.476 0.347) 0.593 5.071 ( 0.072 -0.476 0.347) 0.593 5.082 ( -0.493 -0.746 0.753) 1.170 5.082 ( 0.493 -0.746 0.753) 1.170 5.127 ( -0.759 -1.908 1.601) 2.604 5.127 ( 0.759 -1.908 1.601) 2.604 5.227 ( -2.745 -1.588 3.390) 4.642 5.227 ( 2.745 -1.588 3.390) 4.642 5.309 ( -2.672 -0.979 -0.951) 3.001 5.309 ( 2.672 -0.979 -0.951) 3.001 5.603 ( -0.938 -5.097 -3.438) 6.219 5.603 ( 0.938 -5.097 -3.438) 6.219 5.788 ( -1.064 -2.733 0.913) 3.072 5.788 ( 1.064 -2.733 0.913) 3.072 5.955 ( -4.215 -5.650 -2.046) 7.340 5.955 ( 4.215 -5.650 -2.046) 7.340 ======================= Grid point 54 (25/42) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 0.000 0.567 0.094) 0.575 1.226 ( 0.000 0.996 -0.301) 1.040 1.250 ( 0.000 -0.462 -0.019) 0.462 1.257 ( 0.000 -0.858 -0.335) 0.921 1.523 ( 0.000 4.245 -0.183) 4.249 1.543 ( 0.000 4.317 -0.514) 4.347 1.593 ( 0.000 2.432 1.740) 2.991 1.614 ( 0.000 1.486 0.804) 1.689 1.617 ( 0.000 4.261 0.330) 4.273 1.660 ( 0.000 3.539 -0.759) 3.619 1.661 ( 0.000 3.307 1.442) 3.607 1.677 ( 0.000 3.270 0.339) 3.287 1.743 ( 0.000 2.451 1.179) 2.720 1.748 ( 0.000 -0.132 -0.114) 0.174 1.774 ( 0.000 1.696 -1.533) 2.286 1.822 ( 0.000 1.531 0.477) 1.604 1.842 ( 0.000 4.069 -1.725) 4.420 1.857 ( 0.000 1.087 -0.742) 1.316 1.863 ( 0.000 2.603 1.364) 2.939 1.896 ( 0.000 4.033 -0.289) 4.044 1.915 ( 0.000 -1.176 -2.221) 2.513 1.922 ( 0.000 5.018 -2.352) 5.542 1.962 ( 0.000 4.237 1.432) 4.473 2.002 ( 0.000 9.011 0.529) 9.027 2.070 ( 0.000 3.651 0.054) 3.651 2.072 ( 0.000 4.707 0.049) 4.707 2.088 ( 0.000 3.135 -0.445) 3.167 2.090 ( 0.000 0.191 -0.687) 0.713 2.152 ( 0.000 0.540 0.714) 0.895 2.229 ( 0.000 -0.706 -2.902) 2.986 2.264 ( 0.000 0.222 3.358) 3.366 2.380 ( 0.000 1.270 2.140) 2.488 2.388 ( 0.000 3.340 1.094) 3.514 2.437 ( 0.000 -4.151 -3.621) 5.508 2.506 ( 0.000 0.774 2.186) 2.319 2.632 ( 0.000 -1.720 -1.532) 2.303 2.741 ( 0.000 4.800 1.354) 4.987 2.817 ( 0.000 1.647 -0.725) 1.800 2.842 ( 0.000 1.698 -1.874) 2.529 2.887 ( 0.000 -1.153 -1.730) 2.079 2.932 ( 0.000 3.524 5.411) 6.457 3.026 ( 0.000 1.036 -0.116) 1.043 3.042 ( 0.000 5.161 2.565) 5.764 3.116 ( 0.000 -0.866 0.995) 1.319 3.203 ( 0.000 0.039 -1.399) 1.399 3.224 ( 0.000 1.262 -2.935) 3.195 3.232 ( 0.000 2.344 -0.082) 2.345 3.260 ( 0.000 1.807 -1.159) 2.146 3.778 ( 0.000 0.899 0.638) 1.103 3.819 ( 0.000 0.914 1.082) 1.416 3.821 ( 0.000 0.346 -1.313) 1.358 3.845 ( 0.000 0.283 -0.311) 0.420 3.854 ( 0.000 0.458 0.170) 0.489 3.902 ( 0.000 -1.959 -0.931) 2.169 3.912 ( 0.000 -1.071 1.168) 1.585 3.951 ( 0.000 -4.068 -0.041) 4.068 3.997 ( 0.000 -0.117 1.250) 1.256 4.060 ( 0.000 0.189 0.772) 0.795 4.083 ( 0.000 -1.280 -0.878) 1.553 4.097 ( 0.000 -1.272 -0.742) 1.473 4.105 ( 0.000 -2.100 -1.368) 2.506 4.109 ( 0.000 -0.336 -0.644) 0.726 4.135 ( 0.000 -1.648 -0.506) 1.724 4.158 ( 0.000 -0.522 -0.322) 0.613 4.183 ( 0.000 0.765 0.936) 1.209 4.214 ( 0.000 0.397 -0.526) 0.659 4.228 ( 0.000 -0.944 0.177) 0.961 4.238 ( 0.000 -2.393 -0.489) 2.442 4.281 ( 0.000 -0.159 2.585) 2.590 4.297 ( 0.000 -0.747 2.530) 2.638 4.305 ( 0.000 -2.419 2.876) 3.758 4.339 ( 0.000 -0.899 -0.337) 0.960 4.417 ( 0.000 0.619 -0.150) 0.637 4.419 ( 0.000 1.356 -0.232) 1.375 4.523 ( 0.000 3.129 -2.600) 4.068 4.530 ( 0.000 1.242 -2.036) 2.385 4.560 ( 0.000 1.128 -2.544) 2.783 4.569 ( 0.000 1.925 -0.453) 1.977 4.611 ( 0.000 2.279 0.451) 2.323 4.623 ( 0.000 1.437 0.080) 1.439 4.631 ( 0.000 1.538 0.515) 1.622 4.639 ( 0.000 1.179 -0.025) 1.179 4.640 ( 0.000 0.893 -1.019) 1.355 4.657 ( 0.000 0.362 -0.169) 0.400 4.821 ( 0.000 -1.117 0.486) 1.218 4.826 ( 0.000 -1.771 -0.141) 1.776 4.855 ( 0.000 -0.404 0.840) 0.933 4.868 ( 0.000 1.877 0.323) 1.904 4.900 ( 0.000 1.836 1.584) 2.425 4.939 ( 0.000 3.010 1.087) 3.200 4.976 ( 0.000 3.221 -0.754) 3.308 4.997 ( 0.000 -2.055 0.481) 2.111 5.041 ( 0.000 0.277 3.057) 3.070 5.068 ( 0.000 1.262 1.875) 2.260 5.092 ( 0.000 1.094 0.693) 1.295 5.105 ( 0.000 2.343 -0.908) 2.513 5.110 ( 0.000 -0.465 -1.511) 1.581 5.111 ( 0.000 -0.402 2.030) 2.069 5.176 ( 0.000 -0.301 -1.042) 1.085 5.232 ( 0.000 -1.380 1.187) 1.820 5.252 ( 0.000 0.943 -0.692) 1.170 5.327 ( 0.000 -0.575 -1.854) 1.941 5.438 ( 0.000 -9.211 -1.218) 9.291 5.488 ( 0.000 -8.242 -2.081) 8.501 5.733 ( 0.000 -1.265 0.345) 1.311 5.763 ( 0.000 -3.018 -0.638) 3.084 5.779 ( 0.000 -3.670 1.789) 4.083 5.864 ( 0.000 -6.857 -1.618) 7.045 ======================= Grid point 55 (26/42) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.367 0.807 -0.026) 0.887 1.221 ( 0.367 0.807 -0.026) 0.887 1.253 ( -0.234 -0.580 -0.243) 0.671 1.253 ( 0.234 -0.580 -0.243) 0.671 1.528 ( -0.675 4.610 -0.328) 4.671 1.528 ( 0.675 4.610 -0.328) 4.671 1.596 ( -0.685 3.966 1.046) 4.159 1.596 ( 0.685 3.966 1.046) 4.159 1.626 ( -0.576 2.616 1.024) 2.868 1.626 ( 0.576 2.616 1.024) 2.868 1.716 ( -1.021 2.697 -0.853) 3.008 1.716 ( 1.021 2.697 -0.853) 3.008 1.749 ( -0.637 1.640 0.345) 1.793 1.749 ( 0.637 1.640 0.345) 1.793 1.787 ( -1.651 2.269 -0.871) 2.939 1.787 ( 1.651 2.269 -0.871) 2.939 1.824 ( -0.623 0.975 -0.132) 1.165 1.824 ( 0.623 0.975 -0.132) 1.165 1.892 ( -1.438 2.298 0.085) 2.712 1.892 ( 1.438 2.298 0.085) 2.712 1.923 ( -1.650 4.772 0.539) 5.078 1.923 ( 1.650 4.772 0.539) 5.078 1.988 ( -2.088 5.470 -1.270) 5.991 1.988 ( 2.088 5.470 -1.270) 5.991 2.069 ( -0.048 3.701 0.120) 3.703 2.069 ( 0.048 3.701 0.120) 3.703 2.091 ( -0.288 2.232 -0.568) 2.321 2.091 ( 0.288 2.232 -0.568) 2.321 2.189 ( -2.850 -0.087 1.170) 3.082 2.189 ( 2.850 -0.087 1.170) 3.082 2.291 ( -4.054 -1.561 -2.001) 4.783 2.291 ( 4.054 -1.561 -2.001) 4.783 2.424 ( -1.807 2.751 2.366) 4.053 2.424 ( 1.807 2.751 2.366) 4.053 2.585 ( -3.969 -2.719 -0.676) 4.858 2.585 ( 3.969 -2.719 -0.676) 4.858 2.771 ( -2.189 4.164 0.287) 4.714 2.771 ( 2.189 4.164 0.287) 4.714 2.869 ( -1.180 0.443 -1.377) 1.867 2.869 ( 1.180 0.443 -1.377) 1.867 2.972 ( -3.202 3.757 3.593) 6.105 2.972 ( 3.202 3.757 3.593) 6.105 3.084 ( -3.257 -0.873 -0.248) 3.381 3.084 ( 3.257 -0.873 -0.248) 3.381 3.208 ( -1.404 2.491 -0.564) 2.915 3.208 ( 1.404 2.491 -0.564) 2.915 3.245 ( -0.982 1.462 -1.752) 2.484 3.245 ( 0.982 1.462 -1.752) 2.484 3.786 ( -0.857 1.235 0.664) 1.644 3.786 ( 0.857 1.235 0.664) 1.644 3.840 ( -0.591 -0.392 -0.682) 0.984 3.840 ( 0.591 -0.392 -0.682) 0.984 3.877 ( -1.223 0.270 0.010) 1.252 3.877 ( 1.223 0.270 0.010) 1.252 3.943 ( -0.927 -3.300 0.208) 3.434 3.943 ( 0.927 -3.300 0.208) 3.434 4.026 ( -1.898 -0.043 0.965) 2.130 4.026 ( 1.898 -0.043 0.965) 2.130 4.100 ( -0.259 -2.377 -1.350) 2.746 4.100 ( 0.259 -2.377 -1.350) 2.746 4.123 ( -1.407 -0.147 0.185) 1.426 4.123 ( 1.407 -0.147 0.185) 1.426 4.138 ( -1.967 -0.386 -0.724) 2.131 4.138 ( 1.967 -0.386 -0.724) 2.131 4.192 ( -1.065 0.010 0.255) 1.095 4.192 ( 1.065 0.010 0.255) 1.095 4.234 ( -0.797 -2.752 0.180) 2.871 4.234 ( 0.797 -2.752 0.180) 2.871 4.277 ( -0.997 0.047 1.562) 1.854 4.277 ( 0.997 0.047 1.562) 1.854 4.318 ( -1.026 -1.225 1.395) 2.121 4.318 ( 1.026 -1.225 1.395) 2.121 4.448 ( -3.366 2.206 -0.606) 4.070 4.448 ( 3.366 2.206 -0.606) 4.070 4.495 ( -3.714 0.030 -1.015) 3.850 4.495 ( 3.714 0.030 -1.015) 3.850 4.584 ( -1.794 2.795 -1.177) 3.524 4.584 ( 1.794 2.795 -1.177) 3.524 4.603 ( -0.629 1.897 -0.123) 2.002 4.603 ( 0.629 1.897 -0.123) 2.002 4.638 ( -0.681 1.052 -0.404) 1.316 4.638 ( 0.681 1.052 -0.404) 1.316 4.653 ( -0.875 0.721 -0.933) 1.468 4.653 ( 0.875 0.721 -0.933) 1.468 4.837 ( -1.032 -0.704 0.973) 1.584 4.837 ( 1.032 -0.704 0.973) 1.584 4.858 ( -1.818 -0.448 0.778) 2.028 4.858 ( 1.818 -0.448 0.778) 2.028 4.905 ( -1.292 2.750 0.695) 3.116 4.905 ( 1.292 2.750 0.695) 3.116 4.992 ( -1.037 1.039 -0.152) 1.476 4.992 ( 1.037 1.039 -0.152) 1.476 5.053 ( -0.866 0.246 2.728) 2.873 5.053 ( 0.866 0.246 2.728) 2.873 5.097 ( -0.494 1.279 0.564) 1.483 5.097 ( 0.494 1.279 0.564) 1.483 5.109 ( -0.121 0.348 -1.175) 1.231 5.109 ( 0.121 0.348 -1.175) 1.231 5.216 ( -2.299 0.794 0.222) 2.442 5.216 ( 2.299 0.794 0.222) 2.442 5.276 ( -3.239 -2.297 -0.575) 4.013 5.276 ( 3.239 -2.297 -0.575) 4.013 5.464 ( -1.661 -8.034 -1.862) 8.412 5.464 ( 1.661 -8.034 -1.862) 8.412 5.741 ( -0.656 -1.599 0.604) 1.831 5.741 ( 0.656 -1.599 0.604) 1.831 5.832 ( -2.487 -5.820 -0.740) 6.372 5.832 ( 2.487 -5.820 -0.740) 6.372 ======================= Grid point 57 (27/42) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 0.000 -0.897 -0.035) 0.897 1.231 ( 0.000 0.897 -0.035) 0.897 1.240 ( 0.000 -0.255 0.002) 0.255 1.240 ( 0.000 0.255 0.002) 0.255 1.580 ( 0.000 -1.398 1.109) 1.784 1.580 ( 0.000 1.398 1.109) 1.784 1.605 ( 0.000 -1.206 0.336) 1.251 1.605 ( 0.000 1.206 0.336) 1.251 1.688 ( 0.000 -2.109 -0.138) 2.114 1.688 ( 0.000 2.109 -0.138) 2.114 1.713 ( 0.000 -0.336 0.372) 0.501 1.713 ( 0.000 0.336 0.372) 0.501 1.776 ( 0.000 -2.087 1.637) 2.653 1.776 ( 0.000 2.087 1.637) 2.653 1.804 ( 0.000 -3.303 0.043) 3.304 1.804 ( 0.000 3.303 0.043) 3.304 1.849 ( 0.000 -3.017 -2.126) 3.690 1.849 ( 0.000 3.017 -2.126) 3.690 1.909 ( 0.000 -1.039 -0.453) 1.134 1.909 ( 0.000 1.039 -0.453) 1.134 1.959 ( 0.000 -1.620 -2.799) 3.234 1.959 ( 0.000 1.620 -2.799) 3.234 2.034 ( 0.000 -2.708 -0.252) 2.719 2.034 ( 0.000 2.708 -0.252) 2.719 2.137 ( 0.000 -0.751 -0.041) 0.752 2.137 ( 0.000 0.751 -0.041) 0.752 2.148 ( 0.000 -1.483 0.446) 1.549 2.148 ( 0.000 1.483 0.446) 1.549 2.176 ( 0.000 -5.082 -0.772) 5.140 2.176 ( 0.000 5.082 -0.772) 5.140 2.294 ( 0.000 -4.955 2.093) 5.379 2.294 ( 0.000 4.955 2.093) 5.379 2.434 ( 0.000 -0.134 -0.199) 0.240 2.434 ( 0.000 0.134 -0.199) 0.240 2.533 ( 0.000 -3.954 3.834) 5.507 2.533 ( 0.000 3.954 3.834) 5.507 2.835 ( 0.000 -3.351 -1.907) 3.856 2.835 ( 0.000 3.351 -1.907) 3.856 2.845 ( 0.000 -1.252 -0.369) 1.305 2.845 ( 0.000 1.252 -0.369) 1.305 3.009 ( 0.000 -2.738 1.338) 3.047 3.009 ( 0.000 2.738 1.338) 3.047 3.100 ( 0.000 -0.993 0.015) 0.993 3.100 ( 0.000 0.993 0.015) 0.993 3.216 ( 0.000 -1.291 -1.704) 2.138 3.216 ( 0.000 1.291 -1.704) 2.138 3.268 ( 0.000 -0.800 -0.683) 1.052 3.268 ( 0.000 0.800 -0.683) 1.052 3.804 ( 0.000 -1.533 0.309) 1.563 3.804 ( 0.000 1.533 0.309) 1.563 3.848 ( 0.000 -0.721 -0.127) 0.732 3.848 ( 0.000 0.721 -0.127) 0.732 3.868 ( 0.000 -1.600 -0.067) 1.602 3.868 ( 0.000 1.600 -0.067) 1.602 3.897 ( 0.000 -0.048 -0.136) 0.144 3.897 ( 0.000 0.048 -0.136) 0.144 4.024 ( 0.000 -2.737 0.300) 2.753 4.024 ( 0.000 2.737 0.300) 2.753 4.068 ( 0.000 -0.858 -1.505) 1.733 4.068 ( 0.000 0.858 -1.505) 1.733 4.098 ( 0.000 -0.560 0.003) 0.560 4.098 ( 0.000 0.560 0.003) 0.560 4.134 ( 0.000 -0.978 -0.816) 1.274 4.134 ( 0.000 0.978 -0.816) 1.274 4.202 ( 0.000 -1.077 0.947) 1.434 4.202 ( 0.000 1.077 0.947) 1.434 4.217 ( 0.000 -0.029 0.318) 0.319 4.217 ( 0.000 0.029 0.318) 0.319 4.280 ( 0.000 -0.359 2.903) 2.925 4.280 ( 0.000 0.359 2.903) 2.925 4.310 ( 0.000 -1.509 -0.109) 1.513 4.310 ( 0.000 1.509 -0.109) 1.513 4.439 ( 0.000 -0.298 0.529) 0.608 4.439 ( 0.000 0.298 0.529) 0.608 4.549 ( 0.000 -0.358 -2.089) 2.120 4.549 ( 0.000 0.358 -2.089) 2.120 4.589 ( 0.000 -0.570 -1.041) 1.187 4.589 ( 0.000 0.570 -1.041) 1.187 4.643 ( 0.000 -0.047 0.244) 0.248 4.643 ( 0.000 0.047 0.244) 0.248 4.649 ( 0.000 -0.077 -0.196) 0.210 4.649 ( 0.000 0.077 -0.196) 0.210 4.656 ( 0.000 -0.632 -0.458) 0.781 4.656 ( 0.000 0.632 -0.458) 0.781 4.800 ( 0.000 -0.002 1.069) 1.069 4.800 ( 0.000 0.002 1.069) 1.069 4.867 ( 0.000 -1.758 2.424) 2.995 4.867 ( 0.000 1.758 2.424) 2.995 4.945 ( 0.000 -2.794 0.113) 2.797 4.945 ( 0.000 2.794 0.113) 2.797 4.971 ( 0.000 -0.212 0.484) 0.528 4.971 ( 0.000 0.212 0.484) 0.528 5.099 ( 0.000 -1.496 -0.650) 1.631 5.099 ( 0.000 1.496 -0.650) 1.631 5.107 ( 0.000 -1.041 0.067) 1.043 5.107 ( 0.000 1.041 0.067) 1.043 5.139 ( 0.000 -3.490 0.570) 3.536 5.139 ( 0.000 3.490 0.570) 3.536 5.217 ( 0.000 -9.680 -1.171) 9.751 5.217 ( 0.000 9.680 -1.171) 9.751 5.295 ( 0.000 -3.609 -1.083) 3.768 5.295 ( 0.000 3.609 -1.083) 3.768 5.315 ( 0.000 -5.943 -0.474) 5.962 5.315 ( 0.000 5.943 -0.474) 5.962 5.728 ( 0.000 -0.030 0.389) 0.390 5.728 ( 0.000 0.030 0.389) 0.390 5.755 ( 0.000 -2.929 -0.151) 2.933 5.755 ( 0.000 2.929 -0.151) 2.933 ======================= Grid point 59 (28/42) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.240 -0.853 -0.005) 0.886 1.236 ( 0.198 -0.850 -0.005) 0.873 1.236 ( -0.198 0.850 -0.005) 0.873 1.236 ( 0.240 0.853 -0.005) 0.886 1.592 ( -0.681 -1.829 0.805) 2.112 1.592 ( 0.571 -1.820 0.805) 2.070 1.592 ( -0.571 1.820 0.805) 2.070 1.592 ( 0.681 1.829 0.805) 2.112 1.731 ( -2.452 -4.247 0.339) 4.916 1.731 ( 2.391 -4.238 0.339) 4.878 1.731 ( -2.391 4.238 0.339) 4.878 1.731 ( 2.452 4.247 0.339) 4.916 1.756 ( -1.489 -1.173 0.721) 2.028 1.756 ( 1.253 -1.102 0.721) 1.818 1.756 ( -1.253 1.102 0.721) 1.818 1.756 ( 1.489 1.173 0.721) 2.028 1.888 ( -2.057 -2.676 -2.342) 4.108 1.888 ( 1.784 -2.627 -2.342) 3.946 1.888 ( -1.784 2.627 -2.342) 3.946 1.888 ( 2.057 2.676 -2.342) 4.108 2.003 ( -2.573 -2.519 -1.002) 3.737 2.003 ( 2.458 -2.490 -1.002) 3.639 2.003 ( -2.458 2.490 -1.002) 3.639 2.003 ( 2.573 2.519 -1.002) 3.737 2.146 ( -0.407 -1.625 0.009) 1.676 2.146 ( 0.174 -1.615 0.009) 1.624 2.146 ( -0.174 1.615 0.009) 1.624 2.146 ( 0.407 1.625 0.009) 1.676 2.209 ( -3.286 -5.135 0.644) 6.130 2.209 ( 2.097 -4.976 0.644) 5.438 2.209 ( -2.097 4.976 0.644) 5.438 2.209 ( 3.286 5.135 0.644) 6.130 2.497 ( -2.353 -4.346 2.433) 5.508 2.497 ( 1.149 -4.223 2.433) 5.007 2.497 ( -1.149 4.223 2.433) 5.007 2.497 ( 2.353 4.346 2.433) 5.508 2.840 ( -0.371 -2.548 -1.022) 2.771 2.840 ( 0.364 -2.548 -1.022) 2.769 2.840 ( -0.364 2.548 -1.022) 2.769 2.840 ( 0.371 2.548 -1.022) 2.771 3.047 ( -2.888 -2.815 0.341) 4.047 3.047 ( 2.344 -2.686 0.341) 3.581 3.047 ( -2.344 2.686 0.341) 3.581 3.047 ( 2.888 2.815 0.341) 4.047 3.246 ( -1.631 -1.129 -1.061) 2.250 3.246 ( 1.539 -1.096 -1.061) 2.167 3.246 ( -1.539 1.096 -1.061) 2.167 3.246 ( 1.631 1.129 -1.061) 2.250 3.819 ( -1.207 -1.705 0.000) 2.089 3.819 ( 1.143 -1.694 0.000) 2.043 3.819 ( -1.143 1.694 0.000) 2.043 3.819 ( 1.207 1.705 0.000) 2.089 3.891 ( -0.380 -1.332 0.076) 1.387 3.891 ( 0.051 -1.318 0.076) 1.322 3.891 ( -0.051 1.318 0.076) 1.322 3.891 ( 0.380 1.332 0.076) 1.387 4.045 ( -1.179 -2.069 0.050) 2.381 4.045 ( 0.887 -2.032 0.050) 2.218 4.045 ( -0.887 2.032 0.050) 2.218 4.045 ( 1.179 2.069 0.050) 2.381 4.128 ( -1.373 -0.441 -0.842) 1.670 4.128 ( -1.372 0.440 -0.842) 1.669 4.128 ( 1.372 -0.440 -0.842) 1.669 4.128 ( 1.373 0.441 -0.842) 1.670 4.196 ( -0.578 -0.728 0.546) 1.078 4.196 ( 0.518 -0.717 0.546) 1.040 4.196 ( -0.518 0.717 0.546) 1.040 4.196 ( 0.578 0.728 0.546) 1.078 4.293 ( -1.025 -1.137 1.098) 1.885 4.293 ( 0.925 -1.116 1.098) 1.819 4.293 ( -0.925 1.116 1.098) 1.819 4.293 ( 1.025 1.137 1.098) 1.885 4.490 ( -3.458 -1.218 -0.218) 3.673 4.490 ( -2.877 0.750 -0.218) 2.981 4.490 ( 2.877 -0.750 -0.218) 2.981 4.490 ( 3.458 1.218 -0.218) 3.673 4.623 ( -1.550 -0.479 -0.828) 1.822 4.623 ( -1.494 0.432 -0.828) 1.762 4.623 ( 1.494 -0.432 -0.828) 1.762 4.623 ( 1.550 0.479 -0.828) 1.822 4.655 ( -0.523 -0.836 -0.654) 1.183 4.655 ( 0.431 -0.822 -0.654) 1.136 4.655 ( -0.431 0.822 -0.654) 1.136 4.655 ( 0.523 0.836 -0.654) 1.183 4.833 ( -2.321 -1.006 2.202) 3.354 4.833 ( -1.656 0.592 2.202) 2.818 4.833 ( 1.656 -0.592 2.202) 2.818 4.833 ( 2.321 1.006 2.202) 3.354 4.958 ( -0.823 -2.714 0.171) 2.841 4.958 ( 0.788 -2.712 0.171) 2.829 4.958 ( -0.788 2.712 0.171) 2.829 4.958 ( 0.823 2.714 0.171) 2.841 5.106 ( -0.274 -1.019 -0.402) 1.129 5.106 ( 0.220 -1.016 -0.402) 1.114 5.106 ( -0.220 1.016 -0.402) 1.114 5.106 ( 0.274 1.019 -0.402) 1.129 5.173 ( -2.707 -6.193 -0.266) 6.764 5.173 ( 2.706 -6.193 -0.266) 6.763 5.173 ( -2.706 6.193 -0.266) 6.763 5.173 ( 2.707 6.193 -0.266) 6.764 5.306 ( -0.570 -6.207 -0.694) 6.272 5.306 ( 0.554 -6.207 -0.694) 6.270 5.306 ( -0.554 6.207 -0.694) 6.270 5.306 ( 0.570 6.207 -0.694) 6.272 5.743 ( -0.834 -2.277 0.079) 2.427 5.743 ( 0.761 -2.271 0.079) 2.396 5.743 ( -0.761 2.271 0.079) 2.396 5.743 ( 0.834 2.277 0.079) 2.427 ======================= Grid point 78 (29/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 0.000 -2.775) 2.775 0.680 ( 0.000 0.000 2.775) 2.775 0.717 ( 0.000 0.000 -11.996) 11.996 0.717 ( 0.000 0.000 11.996) 11.996 0.774 ( 0.000 0.000 -15.140) 15.140 0.774 ( 0.000 0.000 15.140) 15.140 0.837 ( 0.000 0.000 -9.153) 9.153 0.837 ( 0.000 0.000 9.153) 9.153 0.988 ( 0.000 0.000 -10.621) 10.621 0.988 ( 0.000 0.000 10.621) 10.621 1.119 ( 0.000 0.000 -8.338) 8.338 1.119 ( 0.000 0.000 8.338) 8.338 1.159 ( 0.000 0.000 -2.119) 2.119 1.159 ( 0.000 0.000 2.119) 2.119 1.290 ( 0.000 0.000 -1.275) 1.275 1.290 ( 0.000 0.000 1.275) 1.275 1.378 ( 0.000 0.000 -1.056) 1.056 1.378 ( 0.000 0.000 1.056) 1.056 1.546 ( 0.000 0.000 -0.032) 0.032 1.546 ( 0.000 0.000 0.032) 0.032 1.606 ( 0.000 0.000 -1.761) 1.761 1.606 ( 0.000 0.000 1.761) 1.761 1.702 ( 0.000 0.000 -2.375) 2.375 1.702 ( 0.000 0.000 2.375) 2.375 1.736 ( 0.000 0.000 -0.328) 0.328 1.736 ( 0.000 0.000 0.328) 0.328 1.786 ( 0.000 0.000 -3.635) 3.635 1.786 ( 0.000 0.000 3.635) 3.635 1.857 ( 0.000 0.000 -4.718) 4.718 1.857 ( 0.000 0.000 4.718) 4.718 1.942 ( 0.000 0.000 -2.663) 2.663 1.942 ( 0.000 0.000 2.663) 2.663 1.997 ( 0.000 0.000 -3.279) 3.279 1.997 ( 0.000 0.000 3.279) 3.279 2.015 ( 0.000 0.000 -2.210) 2.210 2.015 ( 0.000 0.000 2.210) 2.210 2.139 ( 0.000 0.000 -4.101) 4.101 2.139 ( 0.000 0.000 4.101) 4.101 2.322 ( 0.000 0.000 -5.150) 5.150 2.322 ( 0.000 0.000 5.150) 5.150 2.478 ( 0.000 0.000 -1.541) 1.541 2.478 ( 0.000 0.000 1.541) 1.541 2.857 ( 0.000 0.000 -1.313) 1.313 2.857 ( 0.000 0.000 1.313) 1.313 3.217 ( 0.000 0.000 -5.468) 5.468 3.217 ( 0.000 0.000 5.468) 5.468 3.359 ( 0.000 0.000 -4.306) 4.306 3.359 ( 0.000 0.000 4.306) 4.306 3.603 ( 0.000 0.000 -0.448) 0.448 3.603 ( 0.000 0.000 0.448) 0.448 3.665 ( 0.000 0.000 -0.203) 0.203 3.665 ( 0.000 0.000 0.203) 0.203 3.841 ( 0.000 0.000 -0.416) 0.416 3.841 ( 0.000 0.000 0.416) 0.416 3.864 ( 0.000 0.000 -1.058) 1.058 3.864 ( 0.000 0.000 1.058) 1.058 3.909 ( 0.000 0.000 -0.153) 0.153 3.909 ( 0.000 0.000 0.153) 0.153 3.916 ( 0.000 0.000 -0.022) 0.022 3.916 ( 0.000 0.000 0.022) 0.022 3.939 ( 0.000 0.000 -4.863) 4.863 3.939 ( 0.000 0.000 4.863) 4.863 3.966 ( 0.000 0.000 -1.876) 1.876 3.966 ( 0.000 0.000 1.876) 1.876 4.160 ( 0.000 0.000 -1.173) 1.173 4.160 ( 0.000 0.000 1.173) 1.173 4.249 ( 0.000 0.000 -3.583) 3.583 4.249 ( 0.000 0.000 3.583) 3.583 4.325 ( 0.000 0.000 -2.306) 2.306 4.325 ( 0.000 0.000 2.306) 2.306 4.326 ( 0.000 0.000 -0.370) 0.370 4.326 ( 0.000 0.000 0.370) 0.370 4.328 ( 0.000 0.000 -0.299) 0.299 4.328 ( 0.000 0.000 0.299) 0.299 4.413 ( 0.000 0.000 -3.144) 3.144 4.413 ( 0.000 0.000 3.144) 3.144 4.448 ( 0.000 0.000 -0.602) 0.602 4.448 ( 0.000 0.000 0.602) 0.602 4.450 ( 0.000 0.000 -0.616) 0.616 4.450 ( 0.000 0.000 0.616) 0.616 4.471 ( 0.000 0.000 -1.621) 1.621 4.471 ( 0.000 0.000 1.621) 1.621 4.528 ( 0.000 0.000 -0.793) 0.793 4.528 ( 0.000 0.000 0.793) 0.793 4.738 ( 0.000 0.000 -2.767) 2.767 4.738 ( 0.000 0.000 2.767) 2.767 4.836 ( 0.000 0.000 -7.478) 7.478 4.836 ( 0.000 0.000 7.478) 7.478 4.959 ( 0.000 0.000 -3.491) 3.491 4.959 ( 0.000 0.000 3.491) 3.491 5.069 ( 0.000 0.000 -4.928) 4.928 5.069 ( 0.000 0.000 4.928) 4.928 5.214 ( 0.000 0.000 -2.316) 2.316 5.214 ( 0.000 0.000 2.316) 2.316 5.303 ( 0.000 0.000 -3.828) 3.828 5.303 ( 0.000 0.000 3.828) 3.828 5.351 ( 0.000 0.000 -4.264) 4.264 5.351 ( 0.000 0.000 4.264) 4.264 5.476 ( 0.000 0.000 -4.015) 4.015 5.476 ( 0.000 0.000 4.015) 4.015 5.673 ( 0.000 0.000 -0.600) 0.600 5.673 ( 0.000 0.000 0.600) 0.600 5.862 ( 0.000 0.000 -2.644) 2.644 5.862 ( 0.000 0.000 2.644) 2.644 6.090 ( 0.000 0.000 -1.157) 1.157 6.090 ( 0.000 0.000 1.157) 1.157 6.219 ( 0.000 0.000 -3.284) 3.284 6.219 ( 0.000 0.000 3.284) 3.284 ======================= Grid point 80 (30/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -0.000 0.000 0.000) 0.000 0.386 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.783 ( -0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 -0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.187 ( -0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.192 ( -0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.239 ( -0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.276 ( -0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 -0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 -0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.686 ( -0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 -0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.863 ( -0.000 0.000 -0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 -0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 -0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.256 ( -0.000 0.000 0.000) 0.000 2.284 ( -0.000 0.000 -0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.545 ( -0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.774 ( -0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 3.218 ( -0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.372 ( -0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.603 ( -0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.664 ( -0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.843 ( -0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.862 ( -0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.913 ( -0.000 0.000 -0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.917 ( -0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.979 ( -0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 4.132 ( -0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 -0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.292 ( -0.000 0.000 0.000) 0.000 4.326 ( -0.000 0.000 -0.000) 0.000 4.326 ( 0.000 0.000 -0.000) 0.000 4.327 ( -0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.424 ( -0.000 0.000 0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 -0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 -0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.494 ( -0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.535 ( -0.000 0.000 0.000) 0.000 4.535 ( 0.000 0.000 0.000) 0.000 4.726 ( -0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.807 ( 0.000 0.000 -0.000) 0.000 4.807 ( 0.000 0.000 0.000) 0.000 5.004 ( -0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.038 ( -0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 -0.000) 0.000 5.230 ( 0.000 0.000 0.000) 0.000 5.230 ( 0.000 0.000 0.000) 0.000 5.300 ( -0.000 0.000 0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 5.369 ( -0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.460 ( -0.000 0.000 -0.000) 0.000 5.460 ( 0.000 0.000 -0.000) 0.000 5.723 ( -0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 5.835 ( -0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 0.000) 0.000 6.013 ( -0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 84 (31/42) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 5.007 -0.180) 5.010 0.725 ( 0.000 5.007 0.180) 5.010 0.756 ( 0.000 5.988 -4.796) 7.672 0.756 ( 0.000 5.988 4.796) 7.672 0.860 ( 0.000 6.130 -4.500) 7.605 0.860 ( 0.000 6.130 4.500) 7.605 1.005 ( 0.000 9.730 -6.603) 11.758 1.005 ( 0.000 9.730 6.603) 11.758 1.122 ( 0.000 11.843 -1.360) 11.921 1.122 ( 0.000 11.843 1.360) 11.921 1.175 ( 0.000 9.629 -5.515) 11.096 1.175 ( 0.000 9.629 5.515) 11.096 1.309 ( 0.000 9.895 -1.724) 10.044 1.309 ( 0.000 9.895 1.724) 10.044 1.367 ( 0.000 3.048 -0.149) 3.052 1.367 ( 0.000 3.048 0.149) 3.052 1.369 ( 0.000 4.753 -1.426) 4.962 1.369 ( 0.000 4.753 1.426) 4.962 1.558 ( 0.000 0.335 -0.225) 0.404 1.558 ( 0.000 0.335 0.225) 0.404 1.706 ( 0.000 5.741 -1.439) 5.919 1.706 ( 0.000 5.741 1.439) 5.919 1.731 ( 0.000 2.574 -1.460) 2.960 1.731 ( 0.000 2.574 1.460) 2.960 1.745 ( 0.000 2.430 -0.022) 2.430 1.745 ( 0.000 2.430 0.022) 2.430 1.808 ( 0.000 -1.340 -3.255) 3.520 1.808 ( 0.000 -1.340 3.255) 3.520 1.840 ( 0.000 5.833 -1.455) 6.012 1.840 ( 0.000 5.833 1.455) 6.012 1.928 ( 0.000 2.319 -0.943) 2.503 1.928 ( 0.000 2.319 0.943) 2.503 2.092 ( 0.000 4.300 -3.672) 5.655 2.092 ( 0.000 4.300 3.672) 5.655 2.134 ( 0.000 9.169 -1.970) 9.378 2.134 ( 0.000 9.169 1.970) 9.378 2.183 ( 0.000 5.556 -0.415) 5.571 2.183 ( 0.000 5.556 0.415) 5.571 2.310 ( 0.000 0.250 -6.701) 6.706 2.310 ( 0.000 0.250 6.701) 6.706 2.448 ( 0.000 -2.228 -1.131) 2.499 2.448 ( 0.000 -2.228 1.131) 2.499 2.857 ( 0.000 0.285 -1.122) 1.158 2.857 ( 0.000 0.285 1.122) 1.158 3.183 ( 0.000 -2.820 -5.149) 5.871 3.183 ( 0.000 -2.820 5.149) 5.871 3.334 ( 0.000 -1.915 -4.062) 4.491 3.334 ( 0.000 -1.915 4.062) 4.491 3.644 ( 0.000 2.515 -1.645) 3.005 3.644 ( 0.000 2.515 1.645) 3.005 3.713 ( 0.000 3.705 -0.452) 3.732 3.713 ( 0.000 3.705 0.452) 3.732 3.873 ( 0.000 0.714 -1.327) 1.507 3.873 ( 0.000 0.714 1.327) 1.507 3.882 ( 0.000 0.283 -0.041) 0.286 3.882 ( 0.000 0.283 0.041) 0.286 3.935 ( 0.000 4.069 -0.235) 4.076 3.935 ( 0.000 4.069 0.235) 4.076 3.960 ( 0.000 4.869 -2.336) 5.400 3.960 ( 0.000 4.869 2.336) 5.400 4.006 ( 0.000 3.467 -0.502) 3.503 4.006 ( 0.000 3.467 0.502) 3.503 4.023 ( 0.000 5.473 -0.895) 5.546 4.023 ( 0.000 5.473 0.895) 5.546 4.181 ( 0.000 2.065 -1.669) 2.655 4.181 ( 0.000 2.065 1.669) 2.655 4.270 ( 0.000 1.644 -1.831) 2.460 4.270 ( 0.000 1.644 1.831) 2.460 4.317 ( 0.000 0.145 -1.403) 1.411 4.317 ( 0.000 0.145 1.403) 1.411 4.344 ( 0.000 0.792 -0.532) 0.954 4.344 ( 0.000 0.792 0.532) 0.954 4.385 ( 0.000 2.529 -1.468) 2.924 4.385 ( 0.000 2.529 1.468) 2.924 4.437 ( 0.000 2.131 -1.904) 2.858 4.437 ( 0.000 2.131 1.904) 2.858 4.454 ( 0.000 2.337 -2.206) 3.214 4.454 ( 0.000 2.337 2.206) 3.214 4.490 ( 0.000 2.514 -0.076) 2.515 4.490 ( 0.000 2.514 0.076) 2.515 4.499 ( 0.000 2.068 -0.669) 2.174 4.499 ( 0.000 2.068 0.669) 2.174 4.562 ( 0.000 4.407 -1.898) 4.798 4.562 ( 0.000 4.407 1.898) 4.798 4.752 ( 0.000 1.211 -2.329) 2.625 4.752 ( 0.000 1.211 2.329) 2.625 4.891 ( 0.000 1.107 -3.468) 3.641 4.891 ( 0.000 1.107 3.468) 3.641 4.964 ( 0.000 1.690 -2.933) 3.385 4.964 ( 0.000 1.690 2.933) 3.385 5.087 ( 0.000 2.011 -3.603) 4.126 5.087 ( 0.000 2.011 3.603) 4.126 5.199 ( 0.000 -1.202 -1.607) 2.007 5.199 ( 0.000 -1.202 1.607) 2.007 5.275 ( 0.000 -2.632 -3.262) 4.191 5.275 ( 0.000 -2.632 3.262) 4.191 5.317 ( 0.000 -3.003 -2.671) 4.019 5.317 ( 0.000 -3.003 2.671) 4.019 5.425 ( 0.000 -4.559 -2.905) 5.406 5.425 ( 0.000 -4.559 2.905) 5.406 5.630 ( 0.000 -3.534 -0.718) 3.606 5.630 ( 0.000 -3.534 0.718) 3.606 5.792 ( 0.000 -6.910 -2.535) 7.360 5.792 ( 0.000 -6.910 2.535) 7.360 6.027 ( 0.000 -4.823 -1.640) 5.094 6.027 ( 0.000 -4.823 1.640) 5.094 6.175 ( 0.000 -3.803 -4.286) 5.730 6.175 ( 0.000 -3.803 4.286) 5.730 ======================= Grid point 86 (32/42) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -0.000 13.982 0.000) 13.982 0.559 ( 0.000 13.982 0.000) 13.982 0.813 ( -0.000 4.904 0.000) 4.904 0.813 ( 0.000 4.904 0.000) 4.904 0.936 ( 0.000 0.132 0.000) 0.132 0.936 ( 0.000 0.132 0.000) 0.132 0.993 ( 0.000 14.822 0.000) 14.822 0.993 ( -0.000 14.822 0.000) 14.822 1.197 ( -0.000 3.249 0.000) 3.249 1.197 ( 0.000 3.249 0.000) 3.249 1.218 ( -0.000 4.510 0.000) 4.510 1.218 ( 0.000 4.510 0.000) 4.510 1.305 ( -0.000 8.082 0.000) 8.082 1.305 ( 0.000 8.082 0.000) 8.082 1.305 ( -0.000 11.336 0.000) 11.336 1.305 ( 0.000 11.336 -0.000) 11.336 1.379 ( -0.000 8.743 0.000) 8.743 1.379 ( 0.000 8.743 0.000) 8.743 1.587 ( -0.000 3.415 -0.000) 3.415 1.587 ( 0.000 3.415 -0.000) 3.415 1.590 ( -0.000 -0.380 0.000) 0.380 1.590 ( 0.000 -0.380 0.000) 0.380 1.727 ( 0.000 2.894 0.000) 2.894 1.727 ( 0.000 2.894 0.000) 2.894 1.797 ( -0.000 1.449 -0.000) 1.449 1.797 ( 0.000 1.449 -0.000) 1.449 1.813 ( 0.000 4.685 0.000) 4.685 1.813 ( 0.000 4.685 0.000) 4.685 1.842 ( -0.000 3.760 0.000) 3.760 1.842 ( 0.000 3.760 0.000) 3.760 1.860 ( 0.000 1.544 -0.000) 1.544 1.860 ( 0.000 1.544 0.000) 1.544 2.114 ( 0.000 8.849 0.000) 8.849 2.114 ( 0.000 8.849 0.000) 8.849 2.130 ( 0.000 8.519 -0.000) 8.519 2.130 ( 0.000 8.519 0.000) 8.519 2.232 ( 0.000 -1.660 0.000) 1.660 2.232 ( 0.000 -1.660 0.000) 1.660 2.290 ( -0.000 1.470 0.000) 1.470 2.290 ( 0.000 1.470 0.000) 1.470 2.522 ( -0.000 -1.510 0.000) 1.510 2.522 ( 0.000 -1.510 0.000) 1.510 2.776 ( -0.000 0.572 0.000) 0.572 2.776 ( 0.000 0.572 0.000) 0.572 3.208 ( -0.000 -0.910 0.000) 0.910 3.208 ( 0.000 -0.910 0.000) 0.910 3.328 ( -0.000 -3.516 0.000) 3.516 3.328 ( 0.000 -3.516 0.000) 3.516 3.645 ( -0.000 2.650 0.000) 2.650 3.645 ( 0.000 2.650 0.000) 2.650 3.713 ( 0.000 3.651 0.000) 3.651 3.713 ( 0.000 3.651 0.000) 3.651 3.871 ( -0.000 -0.108 0.000) 0.108 3.871 ( 0.000 -0.108 0.000) 0.108 3.873 ( 0.000 0.894 -0.000) 0.894 3.873 ( -0.000 0.894 0.000) 0.894 3.941 ( -0.000 4.587 0.000) 4.587 3.941 ( 0.000 4.587 0.000) 4.587 3.956 ( -0.000 4.968 0.000) 4.968 3.956 ( 0.000 4.968 0.000) 4.968 4.001 ( -0.000 6.079 0.000) 6.079 4.001 ( 0.000 6.079 0.000) 6.079 4.025 ( -0.000 2.512 0.000) 2.512 4.025 ( 0.000 2.512 0.000) 2.512 4.162 ( -0.000 3.570 0.000) 3.570 4.162 ( 0.000 3.570 0.000) 3.570 4.293 ( 0.000 0.556 -0.000) 0.556 4.293 ( 0.000 0.556 0.000) 0.556 4.307 ( 0.000 1.826 0.000) 1.826 4.307 ( 0.000 1.826 0.000) 1.826 4.328 ( 0.000 0.109 0.000) 0.109 4.328 ( -0.000 0.109 0.000) 0.109 4.388 ( -0.000 3.726 0.000) 3.726 4.388 ( 0.000 3.726 0.000) 3.726 4.443 ( -0.000 2.688 0.000) 2.688 4.443 ( 0.000 2.688 0.000) 2.688 4.469 ( -0.000 1.013 0.000) 1.013 4.469 ( 0.000 1.013 0.000) 1.013 4.480 ( -0.000 1.544 0.000) 1.544 4.480 ( 0.000 1.544 0.000) 1.544 4.509 ( -0.000 2.619 0.000) 2.619 4.509 ( 0.000 2.619 0.000) 2.619 4.570 ( -0.000 4.292 0.000) 4.292 4.570 ( 0.000 4.292 0.000) 4.292 4.743 ( -0.000 1.407 0.000) 1.407 4.743 ( 0.000 1.407 0.000) 1.407 4.852 ( -0.000 2.255 0.000) 2.255 4.852 ( 0.000 2.255 0.000) 2.255 4.992 ( -0.000 -1.151 0.000) 1.151 4.992 ( 0.000 -1.151 0.000) 1.151 5.061 ( -0.000 2.553 0.000) 2.553 5.061 ( 0.000 2.553 0.000) 2.553 5.210 ( -0.000 -1.846 0.000) 1.846 5.210 ( 0.000 -1.846 0.000) 1.846 5.274 ( -0.000 -2.543 -0.000) 2.543 5.274 ( 0.000 -2.543 0.000) 2.543 5.333 ( -0.000 -3.308 0.000) 3.308 5.333 ( 0.000 -3.308 0.000) 3.308 5.422 ( -0.000 -3.006 0.000) 3.006 5.422 ( 0.000 -3.006 0.000) 3.006 5.670 ( -0.000 -4.558 0.000) 4.558 5.670 ( 0.000 -4.558 0.000) 4.558 5.760 ( -0.000 -7.033 0.000) 7.033 5.760 ( 0.000 -7.033 0.000) 7.033 5.985 ( -0.000 -2.437 0.000) 2.437 5.985 ( 0.000 -2.437 0.000) 2.437 6.228 ( 0.000 -6.285 0.000) 6.285 6.228 ( 0.000 -6.285 0.000) 6.285 ======================= Grid point 90 (33/42) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.000 8.942 -2.995) 9.430 0.865 ( 0.000 8.942 2.995) 9.430 0.956 ( 0.000 11.396 -1.101) 11.449 0.956 ( 0.000 11.396 1.101) 11.449 1.017 ( 0.000 7.845 -2.059) 8.111 1.017 ( 0.000 7.845 2.059) 8.111 1.184 ( 0.000 10.736 -2.197) 10.958 1.184 ( 0.000 10.736 2.197) 10.958 1.338 ( 0.000 5.233 -0.562) 5.264 1.338 ( 0.000 5.233 0.562) 5.264 1.392 ( 0.000 5.411 -1.933) 5.746 1.392 ( 0.000 5.411 1.933) 5.746 1.423 ( 0.000 9.093 -3.027) 9.583 1.423 ( 0.000 9.093 3.027) 9.583 1.488 ( 0.000 6.334 -0.298) 6.341 1.488 ( 0.000 6.334 0.298) 6.341 1.539 ( 0.000 5.238 -3.323) 6.203 1.539 ( 0.000 5.238 3.323) 6.203 1.634 ( 0.000 9.220 -0.484) 9.232 1.634 ( 0.000 9.220 0.484) 9.232 1.715 ( 0.000 -0.039 -2.375) 2.376 1.715 ( 0.000 -0.039 2.375) 2.376 1.788 ( 0.000 3.349 -1.465) 3.655 1.788 ( 0.000 3.349 1.465) 3.655 1.853 ( 0.000 5.702 -2.992) 6.439 1.853 ( 0.000 5.702 2.992) 6.439 1.912 ( 0.000 9.199 -2.990) 9.672 1.912 ( 0.000 9.199 2.990) 9.672 2.008 ( 0.000 5.794 -0.577) 5.823 2.008 ( 0.000 5.794 0.577) 5.823 2.024 ( 0.000 8.016 -1.505) 8.156 2.024 ( 0.000 8.016 1.505) 8.156 2.172 ( 0.000 4.702 -2.750) 5.447 2.172 ( 0.000 4.702 2.750) 5.447 2.237 ( 0.000 0.646 -0.483) 0.806 2.237 ( 0.000 0.646 0.483) 0.806 2.359 ( 0.000 10.747 -0.228) 10.749 2.359 ( 0.000 10.747 0.228) 10.749 2.424 ( 0.000 3.022 -2.546) 3.952 2.424 ( 0.000 3.022 2.546) 3.952 2.474 ( 0.000 13.515 -4.032) 14.104 2.474 ( 0.000 13.515 4.032) 14.104 2.885 ( 0.000 2.794 -0.803) 2.907 2.885 ( 0.000 2.794 0.803) 2.907 3.118 ( 0.000 -3.179 -3.871) 5.009 3.118 ( 0.000 -3.179 3.871) 5.009 3.292 ( 0.000 -2.050 -3.541) 4.092 3.292 ( 0.000 -2.050 3.541) 4.092 3.695 ( 0.000 2.506 -1.832) 3.104 3.695 ( 0.000 2.506 1.832) 3.104 3.783 ( 0.000 2.815 -0.713) 2.904 3.783 ( 0.000 2.815 0.713) 2.904 3.876 ( 0.000 -0.164 -0.414) 0.446 3.876 ( 0.000 -0.164 0.414) 0.446 3.905 ( 0.000 2.235 -0.447) 2.280 3.905 ( 0.000 2.235 0.447) 2.280 4.020 ( 0.000 3.290 -0.785) 3.383 4.020 ( 0.000 3.290 0.785) 3.383 4.044 ( 0.000 3.022 -0.905) 3.154 4.044 ( 0.000 3.022 0.905) 3.154 4.065 ( 0.000 2.951 -0.645) 3.021 4.065 ( 0.000 2.951 0.645) 3.021 4.114 ( 0.000 2.033 -1.281) 2.403 4.114 ( 0.000 2.033 1.281) 2.403 4.233 ( 0.000 0.653 -0.165) 0.674 4.233 ( 0.000 0.653 0.165) 0.674 4.305 ( 0.000 0.327 -1.892) 1.920 4.305 ( 0.000 0.327 1.892) 1.920 4.325 ( 0.000 2.670 -0.684) 2.756 4.325 ( 0.000 2.670 0.684) 2.756 4.347 ( 0.000 0.365 -1.738) 1.776 4.347 ( 0.000 0.365 1.738) 1.776 4.405 ( 0.000 -0.019 -1.125) 1.125 4.405 ( 0.000 -0.019 1.125) 1.125 4.476 ( 0.000 0.628 -0.291) 0.692 4.476 ( 0.000 0.628 0.291) 0.692 4.504 ( 0.000 2.894 -2.124) 3.590 4.504 ( 0.000 2.894 2.124) 3.590 4.535 ( 0.000 2.516 -1.659) 3.014 4.535 ( 0.000 2.516 1.659) 3.014 4.585 ( 0.000 4.304 -0.590) 4.344 4.585 ( 0.000 4.304 0.590) 4.344 4.690 ( 0.000 6.073 -0.299) 6.080 4.690 ( 0.000 6.073 0.299) 6.080 4.775 ( 0.000 0.352 -1.822) 1.856 4.775 ( 0.000 0.352 1.822) 1.856 4.851 ( 0.000 -2.860 -0.995) 3.028 4.851 ( 0.000 -2.860 0.995) 3.028 4.976 ( 0.000 -1.795 -0.852) 1.987 4.976 ( 0.000 -1.795 0.852) 1.987 5.093 ( 0.000 -2.324 -0.331) 2.347 5.093 ( 0.000 -2.324 0.331) 2.347 5.172 ( 0.000 -2.074 -0.355) 2.104 5.172 ( 0.000 -2.074 0.355) 2.104 5.203 ( 0.000 -4.290 -2.447) 4.939 5.203 ( 0.000 -4.290 2.447) 4.939 5.243 ( 0.000 -3.543 -2.152) 4.145 5.243 ( 0.000 -3.543 2.152) 4.145 5.329 ( 0.000 -4.142 -0.743) 4.208 5.329 ( 0.000 -4.142 0.743) 4.208 5.578 ( 0.000 -1.006 -5.531) 5.622 5.578 ( 0.000 -1.006 5.531) 5.622 5.607 ( 0.000 -9.080 -1.032) 9.138 5.607 ( 0.000 -9.080 1.032) 9.138 5.932 ( 0.000 -4.214 -0.870) 4.303 5.932 ( 0.000 -4.214 0.870) 4.303 6.089 ( 0.000 -4.094 -5.783) 7.086 6.089 ( 0.000 -4.094 5.783) 7.086 ======================= Grid point 92 (34/42) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.000 13.790 0.000) 13.790 0.862 ( 0.000 13.790 0.000) 13.790 0.958 ( -0.000 8.272 0.000) 8.272 0.958 ( 0.000 8.272 0.000) 8.272 1.010 ( 0.000 7.258 0.000) 7.258 1.010 ( 0.000 7.258 0.000) 7.258 1.257 ( -0.000 10.133 0.000) 10.133 1.257 ( 0.000 10.133 0.000) 10.133 1.303 ( -0.000 5.120 0.000) 5.120 1.303 ( 0.000 5.120 0.000) 5.120 1.307 ( -0.000 6.580 -0.000) 6.580 1.307 ( 0.000 6.580 0.000) 6.580 1.469 ( -0.000 3.146 0.000) 3.146 1.469 ( 0.000 3.146 0.000) 3.146 1.480 ( -0.000 7.866 0.000) 7.866 1.480 ( 0.000 7.866 0.000) 7.866 1.587 ( 0.000 7.958 0.000) 7.958 1.587 ( 0.000 7.958 0.000) 7.958 1.647 ( -0.000 1.321 0.000) 1.321 1.647 ( 0.000 1.321 0.000) 1.321 1.693 ( -0.000 9.942 0.000) 9.942 1.693 ( 0.000 9.942 0.000) 9.942 1.783 ( -0.000 4.055 0.000) 4.055 1.783 ( 0.000 4.055 0.000) 4.055 1.848 ( 0.000 4.195 0.000) 4.195 1.848 ( 0.000 4.195 0.000) 4.195 1.912 ( 0.000 8.977 0.000) 8.977 1.912 ( 0.000 8.977 0.000) 8.977 1.953 ( -0.000 6.332 0.000) 6.332 1.953 ( 0.000 6.332 0.000) 6.332 2.039 ( 0.000 9.697 0.000) 9.697 2.039 ( 0.000 9.697 0.000) 9.697 2.196 ( 0.000 -0.124 0.000) 0.124 2.196 ( -0.000 -0.124 0.000) 0.124 2.226 ( 0.000 0.868 0.000) 0.868 2.226 ( 0.000 0.868 0.000) 0.868 2.350 ( 0.000 12.382 0.000) 12.382 2.350 ( 0.000 12.382 0.000) 12.382 2.431 ( -0.000 10.199 0.000) 10.199 2.431 ( 0.000 10.199 0.000) 10.199 2.534 ( 0.000 5.166 0.000) 5.166 2.534 ( 0.000 5.166 0.000) 5.166 2.814 ( -0.000 3.518 0.000) 3.518 2.814 ( 0.000 3.518 0.000) 3.518 3.183 ( -0.000 -1.488 0.000) 1.488 3.183 ( 0.000 -1.488 0.000) 1.488 3.252 ( -0.000 -3.521 0.000) 3.521 3.252 ( 0.000 -3.521 0.000) 3.521 3.695 ( -0.000 2.307 0.000) 2.307 3.695 ( 0.000 2.307 0.000) 2.307 3.782 ( 0.000 2.828 0.000) 2.828 3.782 ( 0.000 2.828 0.000) 2.828 3.873 ( -0.000 0.235 0.000) 0.235 3.873 ( 0.000 0.235 0.000) 0.235 3.904 ( -0.000 2.326 0.000) 2.326 3.904 ( 0.000 2.326 0.000) 2.326 4.031 ( -0.000 3.221 -0.000) 3.221 4.031 ( 0.000 3.221 -0.000) 3.221 4.039 ( -0.000 3.085 0.000) 3.085 4.039 ( 0.000 3.085 0.000) 3.085 4.072 ( -0.000 2.212 0.000) 2.212 4.072 ( 0.000 2.212 0.000) 2.212 4.099 ( -0.000 2.861 0.000) 2.861 4.099 ( 0.000 2.861 0.000) 2.861 4.267 ( -0.000 3.555 0.000) 3.555 4.267 ( 0.000 3.555 0.000) 3.555 4.279 ( -0.000 -2.640 -0.000) 2.640 4.279 ( 0.000 -2.640 0.000) 2.640 4.328 ( 0.000 4.094 0.000) 4.094 4.328 ( 0.000 4.094 0.000) 4.094 4.347 ( 0.000 -0.327 0.000) 0.327 4.347 ( 0.000 -0.327 0.000) 0.327 4.412 ( 0.000 -0.525 0.000) 0.525 4.412 ( 0.000 -0.525 0.000) 0.525 4.476 ( -0.000 0.719 0.000) 0.719 4.476 ( 0.000 0.719 0.000) 0.719 4.516 ( -0.000 3.051 -0.000) 3.051 4.516 ( 0.000 3.051 -0.000) 3.051 4.528 ( -0.000 2.512 0.000) 2.512 4.528 ( 0.000 2.512 0.000) 2.512 4.588 ( -0.000 4.038 0.000) 4.038 4.588 ( 0.000 4.038 0.000) 4.038 4.702 ( -0.000 6.740 0.000) 6.740 4.702 ( 0.000 6.740 0.000) 6.740 4.764 ( -0.000 0.192 0.000) 0.192 4.764 ( 0.000 0.192 0.000) 0.192 4.845 ( 0.000 -2.322 0.000) 2.322 4.845 ( 0.000 -2.322 0.000) 2.322 4.951 ( -0.000 -3.014 0.000) 3.014 4.951 ( 0.000 -3.014 0.000) 3.014 5.083 ( -0.000 -2.079 0.000) 2.079 5.083 ( 0.000 -2.079 0.000) 2.079 5.161 ( -0.000 -2.766 0.000) 2.766 5.161 ( 0.000 -2.766 0.000) 2.766 5.197 ( -0.000 -4.471 -0.000) 4.471 5.197 ( 0.000 -4.471 -0.000) 4.471 5.257 ( -0.000 -3.185 0.000) 3.185 5.257 ( 0.000 -3.185 0.000) 3.185 5.377 ( 0.000 -1.643 0.000) 1.643 5.377 ( -0.000 -1.643 0.000) 1.643 5.574 ( -0.000 -9.981 0.000) 9.981 5.574 ( 0.000 -9.981 0.000) 9.981 5.584 ( 0.000 -2.239 -0.000) 2.239 5.584 ( -0.000 -2.239 -0.000) 2.239 5.925 ( 0.000 -3.094 0.000) 3.094 5.925 ( 0.000 -3.094 0.000) 3.094 6.102 ( 0.000 -5.338 0.000) 5.338 6.102 ( 0.000 -5.338 0.000) 5.338 ======================= Grid point 96 (35/42) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 9.430 -2.454) 9.744 1.066 ( 0.000 9.430 2.454) 9.744 1.142 ( 0.000 5.958 -1.341) 6.107 1.142 ( 0.000 5.958 1.341) 6.107 1.203 ( 0.000 10.227 -0.044) 10.227 1.203 ( 0.000 10.227 0.044) 10.227 1.380 ( 0.000 6.050 -0.986) 6.130 1.380 ( 0.000 6.050 0.986) 6.130 1.421 ( 0.000 3.740 -0.787) 3.822 1.421 ( 0.000 3.740 0.787) 3.822 1.520 ( 0.000 10.532 -0.942) 10.574 1.520 ( 0.000 10.532 0.942) 10.574 1.576 ( 0.000 4.678 -2.724) 5.414 1.576 ( 0.000 4.678 2.724) 5.414 1.605 ( 0.000 4.668 -1.705) 4.970 1.605 ( 0.000 4.668 1.705) 4.970 1.634 ( 0.000 6.418 -0.396) 6.430 1.634 ( 0.000 6.418 0.396) 6.430 1.721 ( 0.000 1.085 -0.986) 1.466 1.721 ( 0.000 1.085 0.986) 1.466 1.809 ( 0.000 6.214 -2.289) 6.622 1.809 ( 0.000 6.214 2.289) 6.622 1.867 ( 0.000 2.940 -0.450) 2.975 1.867 ( 0.000 2.940 0.450) 2.975 1.945 ( 0.000 2.592 -1.236) 2.872 1.945 ( 0.000 2.592 1.236) 2.872 2.006 ( 0.000 0.052 -2.657) 2.658 2.006 ( 0.000 0.052 2.657) 2.658 2.158 ( 0.000 9.857 -0.226) 9.860 2.158 ( 0.000 9.857 0.226) 9.860 2.177 ( 0.000 2.207 -0.716) 2.320 2.177 ( 0.000 2.207 0.716) 2.320 2.281 ( 0.000 4.555 -3.756) 5.904 2.281 ( 0.000 4.555 3.756) 5.904 2.288 ( 0.000 7.720 -0.464) 7.734 2.288 ( 0.000 7.720 0.464) 7.734 2.513 ( 0.000 8.826 -3.195) 9.386 2.513 ( 0.000 8.826 3.195) 9.386 2.635 ( 0.000 10.912 -3.840) 11.568 2.635 ( 0.000 10.912 3.840) 11.568 2.768 ( 0.000 13.507 -4.760) 14.321 2.768 ( 0.000 13.507 4.760) 14.321 2.980 ( 0.000 6.056 -1.357) 6.206 2.980 ( 0.000 6.056 1.357) 6.206 3.065 ( 0.000 -1.424 -1.512) 2.077 3.065 ( 0.000 -1.424 1.512) 2.077 3.249 ( 0.000 -2.171 -2.670) 3.441 3.249 ( 0.000 -2.171 2.670) 3.441 3.742 ( 0.000 1.916 -0.592) 2.005 3.742 ( 0.000 1.916 0.592) 2.005 3.823 ( 0.000 1.077 -0.188) 1.093 3.823 ( 0.000 1.077 0.188) 1.093 3.878 ( 0.000 0.453 -0.686) 0.822 3.878 ( 0.000 0.453 0.686) 0.822 3.958 ( 0.000 2.419 -1.089) 2.653 3.958 ( 0.000 2.419 1.089) 2.653 4.066 ( 0.000 1.232 -2.057) 2.398 4.066 ( 0.000 1.232 2.057) 2.398 4.088 ( 0.000 1.365 -0.501) 1.454 4.088 ( 0.000 1.365 0.501) 1.454 4.121 ( 0.000 2.056 -0.235) 2.070 4.121 ( 0.000 2.056 0.235) 2.070 4.130 ( 0.000 0.097 -2.535) 2.536 4.130 ( 0.000 0.097 2.535) 2.536 4.203 ( 0.000 -2.104 -0.663) 2.206 4.203 ( 0.000 -2.104 0.663) 2.206 4.293 ( 0.000 -1.236 -1.087) 1.646 4.293 ( 0.000 -1.236 1.087) 1.646 4.314 ( 0.000 -1.521 -0.738) 1.690 4.314 ( 0.000 -1.521 0.738) 1.690 4.400 ( 0.000 0.171 -0.708) 0.728 4.400 ( 0.000 0.171 0.708) 0.728 4.418 ( 0.000 2.401 -0.124) 2.404 4.418 ( 0.000 2.401 0.124) 2.404 4.496 ( 0.000 1.198 -0.427) 1.272 4.496 ( 0.000 1.198 0.427) 1.272 4.547 ( 0.000 0.994 -0.098) 0.999 4.547 ( 0.000 0.994 0.098) 0.999 4.566 ( 0.000 0.571 -1.302) 1.421 4.566 ( 0.000 0.571 1.302) 1.421 4.618 ( 0.000 -2.491 -0.764) 2.606 4.618 ( 0.000 -2.491 0.764) 2.606 4.716 ( 0.000 -4.667 -0.226) 4.672 4.716 ( 0.000 -4.667 0.226) 4.672 4.768 ( 0.000 3.023 -1.401) 3.332 4.768 ( 0.000 3.023 1.401) 3.332 4.843 ( 0.000 0.155 -0.021) 0.156 4.843 ( 0.000 0.155 0.021) 0.156 4.905 ( 0.000 -3.612 -0.399) 3.634 4.905 ( 0.000 -3.612 0.399) 3.634 5.047 ( 0.000 -1.248 -1.107) 1.668 5.047 ( 0.000 -1.248 1.107) 1.668 5.109 ( 0.000 -2.973 -0.466) 3.009 5.109 ( 0.000 -2.973 0.466) 3.009 5.123 ( 0.000 -2.516 -1.871) 3.135 5.123 ( 0.000 -2.516 1.871) 3.135 5.218 ( 0.000 0.313 -0.192) 0.367 5.218 ( 0.000 0.313 0.192) 0.367 5.236 ( 0.000 -4.430 -0.504) 4.458 5.236 ( 0.000 -4.430 0.504) 4.458 5.429 ( 0.000 -6.804 -1.901) 7.064 5.429 ( 0.000 -6.804 1.901) 7.064 5.598 ( 0.000 0.390 -0.618) 0.731 5.598 ( 0.000 0.390 0.618) 0.731 5.856 ( 0.000 -3.184 -0.554) 3.231 5.856 ( 0.000 -3.184 0.554) 3.231 6.011 ( 0.000 -3.685 -5.603) 6.707 6.011 ( 0.000 -3.685 5.603) 6.707 ======================= Grid point 98 (36/42) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 0.000 8.872 0.000) 8.872 1.089 ( 0.000 8.872 0.000) 8.872 1.113 ( -0.000 6.022 -0.000) 6.022 1.113 ( 0.000 6.022 0.000) 6.022 1.210 ( 0.000 10.182 0.000) 10.182 1.210 ( 0.000 10.182 0.000) 10.182 1.405 ( -0.000 3.930 -0.000) 3.930 1.405 ( 0.000 3.930 -0.000) 3.930 1.405 ( -0.000 5.413 0.000) 5.413 1.405 ( 0.000 5.413 0.000) 5.413 1.484 ( 0.000 10.015 0.000) 10.015 1.484 ( 0.000 10.015 0.000) 10.015 1.546 ( -0.000 6.218 0.000) 6.218 1.546 ( 0.000 6.218 0.000) 6.218 1.622 ( -0.000 6.290 0.000) 6.290 1.622 ( 0.000 6.290 0.000) 6.290 1.668 ( -0.000 1.575 0.000) 1.575 1.668 ( 0.000 1.575 0.000) 1.575 1.718 ( -0.000 4.838 0.000) 4.838 1.718 ( 0.000 4.838 0.000) 4.838 1.830 ( 0.000 4.548 0.000) 4.548 1.830 ( 0.000 4.548 0.000) 4.548 1.872 ( -0.000 3.252 0.000) 3.252 1.872 ( 0.000 3.252 0.000) 3.252 1.966 ( -0.000 3.991 0.000) 3.991 1.966 ( 0.000 3.991 0.000) 3.991 1.968 ( -0.000 0.582 -0.000) 0.582 1.968 ( 0.000 0.582 -0.000) 0.582 2.167 ( -0.000 5.872 -0.000) 5.872 2.167 ( 0.000 5.872 0.000) 5.872 2.190 ( 0.000 3.715 0.000) 3.715 2.190 ( 0.000 3.715 0.000) 3.715 2.260 ( 0.000 9.277 0.000) 9.277 2.260 ( -0.000 9.277 0.000) 9.277 2.267 ( 0.000 5.303 -0.000) 5.303 2.267 ( 0.000 5.303 0.000) 5.303 2.584 ( -0.000 7.060 -0.000) 7.060 2.584 ( 0.000 7.060 0.000) 7.060 2.593 ( -0.000 10.370 -0.000) 10.370 2.593 ( 0.000 10.370 0.000) 10.370 2.771 ( -0.000 13.294 0.000) 13.294 2.771 ( 0.000 13.294 0.000) 13.294 2.932 ( -0.000 7.718 0.000) 7.718 2.932 ( 0.000 7.718 0.000) 7.718 3.146 ( 0.000 -2.133 0.000) 2.133 3.146 ( 0.000 -2.133 0.000) 2.133 3.194 ( -0.000 -1.861 0.000) 1.861 3.194 ( 0.000 -1.861 0.000) 1.861 3.739 ( -0.000 1.839 0.000) 1.839 3.739 ( 0.000 1.839 0.000) 1.839 3.824 ( 0.000 1.135 0.000) 1.135 3.824 ( 0.000 1.135 0.000) 1.135 3.882 ( 0.000 0.660 0.000) 0.660 3.882 ( 0.000 0.660 0.000) 0.660 3.958 ( -0.000 2.518 0.000) 2.518 3.958 ( 0.000 2.518 0.000) 2.518 4.074 ( -0.000 1.166 -0.000) 1.166 4.074 ( 0.000 1.166 -0.000) 1.166 4.088 ( -0.000 1.611 0.000) 1.611 4.088 ( 0.000 1.611 0.000) 1.611 4.115 ( -0.000 1.770 -0.000) 1.770 4.115 ( 0.000 1.770 -0.000) 1.770 4.129 ( -0.000 0.348 0.000) 0.348 4.129 ( 0.000 0.348 0.000) 0.348 4.218 ( 0.000 -2.898 0.000) 2.898 4.218 ( 0.000 -2.898 0.000) 2.898 4.288 ( -0.000 -0.014 0.000) 0.014 4.288 ( 0.000 -0.014 0.000) 0.014 4.314 ( -0.000 -2.314 0.000) 2.314 4.314 ( 0.000 -2.314 0.000) 2.314 4.385 ( -0.000 -0.198 0.000) 0.198 4.385 ( 0.000 -0.198 0.000) 0.198 4.441 ( -0.000 3.765 0.000) 3.765 4.441 ( 0.000 3.765 0.000) 3.765 4.492 ( -0.000 0.423 0.000) 0.423 4.492 ( 0.000 0.423 0.000) 0.423 4.558 ( -0.000 0.152 -0.000) 0.152 4.558 ( 0.000 0.152 -0.000) 0.152 4.559 ( -0.000 0.948 0.000) 0.948 4.559 ( 0.000 0.948 0.000) 0.948 4.619 ( -0.000 -2.156 0.000) 2.156 4.619 ( 0.000 -2.156 0.000) 2.156 4.714 ( 0.000 -5.350 0.000) 5.350 4.714 ( 0.000 -5.350 0.000) 5.350 4.778 ( 0.000 2.621 0.000) 2.621 4.778 ( 0.000 2.621 0.000) 2.621 4.839 ( -0.000 1.142 0.000) 1.142 4.839 ( 0.000 1.142 0.000) 1.142 4.881 ( -0.000 -2.899 0.000) 2.899 4.881 ( 0.000 -2.899 0.000) 2.899 5.027 ( -0.000 -1.488 0.000) 1.488 5.027 ( 0.000 -1.488 0.000) 1.488 5.105 ( 0.000 -2.230 0.000) 2.230 5.105 ( 0.000 -2.230 0.000) 2.230 5.116 ( -0.000 -3.125 -0.000) 3.125 5.116 ( 0.000 -3.125 0.000) 3.125 5.218 ( -0.000 -1.214 0.000) 1.214 5.218 ( 0.000 -1.214 0.000) 1.214 5.320 ( 0.000 -3.292 0.000) 3.292 5.320 ( -0.000 -3.292 0.000) 3.292 5.392 ( -0.000 -6.923 0.000) 6.923 5.392 ( 0.000 -6.923 0.000) 6.923 5.582 ( -0.000 0.318 0.000) 0.318 5.582 ( 0.000 0.318 0.000) 0.318 5.863 ( 0.000 -2.964 0.000) 2.964 5.863 ( 0.000 -2.964 0.000) 2.964 6.011 ( 0.000 -3.875 0.000) 3.875 6.011 ( 0.000 -3.875 0.000) 3.875 ======================= Grid point 102 (37/42) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.000 2.663 -0.730) 2.761 1.190 ( 0.000 2.663 0.730) 2.761 1.238 ( 0.000 2.587 -0.389) 2.616 1.238 ( 0.000 2.587 0.389) 2.616 1.386 ( 0.000 8.123 -0.501) 8.138 1.386 ( 0.000 8.123 0.501) 8.138 1.506 ( 0.000 7.238 -1.131) 7.326 1.506 ( 0.000 7.238 1.131) 7.326 1.524 ( 0.000 5.655 -1.081) 5.758 1.524 ( 0.000 5.655 1.081) 5.758 1.639 ( 0.000 2.404 -0.551) 2.466 1.639 ( 0.000 2.404 0.551) 2.466 1.699 ( 0.000 4.286 -0.922) 4.384 1.699 ( 0.000 4.286 0.922) 4.384 1.726 ( 0.000 2.922 -1.561) 3.313 1.726 ( 0.000 2.922 1.561) 3.313 1.749 ( 0.000 7.523 -1.593) 7.689 1.749 ( 0.000 7.523 1.593) 7.689 1.811 ( 0.000 7.932 -0.814) 7.974 1.811 ( 0.000 7.932 0.814) 7.974 1.875 ( 0.000 0.303 -1.522) 1.552 1.875 ( 0.000 0.303 1.522) 1.552 1.886 ( 0.000 1.016 -1.739) 2.014 1.886 ( 0.000 1.016 1.739) 2.014 2.000 ( 0.000 2.580 -0.650) 2.661 2.000 ( 0.000 2.580 0.650) 2.661 2.028 ( 0.000 2.437 -1.509) 2.866 2.028 ( 0.000 2.437 1.509) 2.866 2.180 ( 0.000 -0.035 -2.052) 2.052 2.180 ( 0.000 -0.035 2.052) 2.052 2.303 ( 0.000 4.592 -1.600) 4.863 2.303 ( 0.000 4.592 1.600) 4.863 2.360 ( 0.000 2.478 -5.939) 6.435 2.360 ( 0.000 2.478 5.939) 6.435 2.467 ( 0.000 7.552 -0.151) 7.554 2.467 ( 0.000 7.552 0.151) 7.554 2.693 ( 0.000 7.667 -2.428) 8.043 2.693 ( 0.000 7.667 2.428) 8.043 2.799 ( 0.000 4.510 -3.951) 5.995 2.799 ( 0.000 4.510 3.951) 5.995 2.969 ( 0.000 4.421 -1.932) 4.824 2.969 ( 0.000 4.421 1.932) 4.824 3.059 ( 0.000 3.603 -5.471) 6.550 3.059 ( 0.000 3.603 5.471) 6.551 3.126 ( 0.000 5.115 -0.073) 5.116 3.126 ( 0.000 5.115 0.073) 5.116 3.210 ( 0.000 -1.058 -1.559) 1.884 3.210 ( 0.000 -1.058 1.559) 1.884 3.774 ( 0.000 1.220 -0.676) 1.394 3.774 ( 0.000 1.220 0.676) 1.394 3.832 ( 0.000 0.088 -0.244) 0.259 3.832 ( 0.000 0.088 0.244) 0.259 3.886 ( 0.000 -0.117 -2.547) 2.550 3.886 ( 0.000 -0.117 2.547) 2.550 3.982 ( 0.000 -0.532 -2.066) 2.134 3.982 ( 0.000 -0.532 2.066) 2.134 4.066 ( 0.000 -1.348 -3.325) 3.588 4.066 ( 0.000 -1.348 3.325) 3.588 4.099 ( 0.000 -0.175 -0.172) 0.246 4.099 ( 0.000 -0.175 0.172) 0.246 4.117 ( 0.000 -0.817 -2.637) 2.761 4.117 ( 0.000 -0.817 2.637) 2.761 4.146 ( 0.000 0.156 -0.963) 0.975 4.146 ( 0.000 0.156 0.963) 0.975 4.186 ( 0.000 0.491 -1.084) 1.190 4.186 ( 0.000 0.491 1.084) 1.190 4.270 ( 0.000 -1.892 -0.985) 2.133 4.270 ( 0.000 -1.892 0.985) 2.133 4.299 ( 0.000 1.406 -1.393) 1.979 4.299 ( 0.000 1.406 1.393) 1.979 4.390 ( 0.000 -1.246 -2.074) 2.419 4.390 ( 0.000 -1.246 2.074) 2.419 4.434 ( 0.000 -0.922 -1.340) 1.627 4.434 ( 0.000 -0.922 1.340) 1.627 4.485 ( 0.000 -4.039 -1.021) 4.167 4.485 ( 0.000 -4.040 1.021) 4.167 4.522 ( 0.000 0.878 -0.204) 0.901 4.522 ( 0.000 0.878 0.204) 0.901 4.589 ( 0.000 1.622 -1.771) 2.402 4.589 ( 0.000 1.622 1.771) 2.402 4.597 ( 0.000 0.672 -0.107) 0.680 4.597 ( 0.000 0.672 0.107) 0.680 4.638 ( 0.000 -0.926 -0.919) 1.305 4.638 ( 0.000 -0.926 0.919) 1.305 4.832 ( 0.000 2.459 -0.574) 2.525 4.832 ( 0.000 2.459 0.574) 2.525 4.843 ( 0.000 -1.646 -0.301) 1.673 4.843 ( 0.000 -1.646 0.301) 1.673 4.859 ( 0.000 1.909 -0.054) 1.910 4.859 ( 0.000 1.909 0.054) 1.910 5.027 ( 0.000 -1.328 -1.799) 2.236 5.027 ( 0.000 -1.328 1.799) 2.236 5.076 ( 0.000 -0.391 -0.018) 0.391 5.076 ( 0.000 -0.391 0.018) 0.391 5.090 ( 0.000 -1.097 -1.347) 1.737 5.090 ( 0.000 -1.097 1.347) 1.737 5.163 ( 0.000 -2.375 -2.911) 3.756 5.163 ( 0.000 -2.375 2.911) 3.756 5.223 ( 0.000 -0.587 -2.705) 2.768 5.223 ( 0.000 -0.587 2.705) 2.768 5.323 ( 0.000 -3.558 -0.897) 3.669 5.323 ( 0.000 -3.558 0.897) 3.669 5.563 ( 0.000 -3.952 -1.077) 4.096 5.563 ( 0.000 -3.952 1.077) 4.096 5.797 ( 0.000 -2.682 -1.350) 3.003 5.797 ( 0.000 -2.682 1.350) 3.003 5.926 ( 0.000 -4.688 -4.049) 6.194 5.926 ( 0.000 -4.688 4.049) 6.194 ======================= Grid point 104 (38/42) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 0.000 2.166 0.000) 2.166 1.194 ( 0.000 2.166 0.000) 2.166 1.226 ( 0.000 3.655 0.000) 3.655 1.226 ( 0.000 3.655 0.000) 3.655 1.383 ( 0.000 7.361 0.000) 7.361 1.383 ( 0.000 7.361 0.000) 7.361 1.501 ( 0.000 6.054 -0.000) 6.054 1.501 ( 0.000 6.054 0.000) 6.054 1.522 ( -0.000 5.865 0.000) 5.865 1.522 ( 0.000 5.865 0.000) 5.865 1.651 ( 0.000 4.630 0.000) 4.630 1.651 ( 0.000 4.630 0.000) 4.630 1.687 ( -0.000 5.561 0.000) 5.561 1.687 ( 0.000 5.561 0.000) 5.561 1.721 ( -0.000 3.822 0.000) 3.822 1.721 ( 0.000 3.822 0.000) 3.822 1.750 ( 0.000 5.756 0.000) 5.756 1.750 ( 0.000 5.756 0.000) 5.756 1.817 ( -0.000 5.661 0.000) 5.661 1.817 ( 0.000 5.661 0.000) 5.661 1.892 ( 0.000 0.963 -0.000) 0.963 1.892 ( -0.000 0.963 0.000) 0.963 1.893 ( -0.000 1.119 -0.000) 1.119 1.893 ( 0.000 1.119 0.000) 1.119 2.008 ( -0.000 1.811 0.000) 1.811 2.008 ( 0.000 1.811 0.000) 1.811 2.020 ( -0.000 3.403 -0.000) 3.403 2.020 ( 0.000 3.403 -0.000) 3.403 2.207 ( 0.000 0.353 0.000) 0.353 2.207 ( 0.000 0.353 0.000) 0.353 2.240 ( -0.000 2.078 0.000) 2.078 2.240 ( 0.000 2.078 0.000) 2.078 2.388 ( 0.000 4.877 0.000) 4.877 2.388 ( 0.000 4.877 0.000) 4.877 2.464 ( 0.000 7.724 -0.000) 7.724 2.464 ( 0.000 7.724 0.000) 7.724 2.722 ( -0.000 5.580 0.000) 5.580 2.722 ( 0.000 5.580 0.000) 5.580 2.764 ( 0.000 6.155 -0.000) 6.155 2.764 ( -0.000 6.155 0.000) 6.155 2.990 ( -0.000 7.184 0.000) 7.184 2.990 ( 0.000 7.184 0.000) 7.184 3.062 ( -0.000 0.600 -0.000) 0.600 3.062 ( 0.000 0.600 0.000) 0.600 3.125 ( -0.000 3.493 0.000) 3.493 3.125 ( 0.000 3.493 0.000) 3.493 3.182 ( 0.000 0.714 0.000) 0.714 3.182 ( -0.000 0.714 0.000) 0.714 3.770 ( -0.000 1.281 0.000) 1.281 3.770 ( 0.000 1.281 0.000) 1.281 3.833 ( -0.000 0.005 0.000) 0.005 3.833 ( 0.000 0.005 0.000) 0.005 3.890 ( -0.000 -0.188 0.000) 0.188 3.890 ( 0.000 -0.188 0.000) 0.188 3.985 ( -0.000 -0.446 0.000) 0.446 3.985 ( 0.000 -0.446 0.000) 0.446 4.073 ( 0.000 -1.513 0.000) 1.513 4.073 ( 0.000 -1.513 0.000) 1.513 4.099 ( -0.000 -0.493 0.000) 0.493 4.099 ( 0.000 -0.493 0.000) 0.493 4.130 ( -0.000 0.013 -0.000) 0.013 4.130 ( 0.000 0.013 -0.000) 0.013 4.133 ( -0.000 0.134 0.000) 0.134 4.133 ( 0.000 0.134 0.000) 0.134 4.189 ( -0.000 0.287 0.000) 0.287 4.189 ( 0.000 0.287 0.000) 0.287 4.280 ( -0.000 -0.314 0.000) 0.314 4.280 ( 0.000 -0.314 0.000) 0.314 4.285 ( -0.000 -0.942 -0.000) 0.942 4.285 ( 0.000 -0.942 -0.000) 0.942 4.381 ( -0.000 0.629 0.000) 0.629 4.381 ( 0.000 0.629 0.000) 0.629 4.457 ( -0.000 -5.252 0.000) 5.252 4.457 ( 0.000 -5.252 0.000) 5.252 4.474 ( -0.000 -1.958 -0.000) 1.958 4.474 ( 0.000 -1.958 -0.000) 1.958 4.528 ( -0.000 2.880 0.000) 2.880 4.528 ( 0.000 2.880 0.000) 2.880 4.586 ( -0.000 1.055 -0.000) 1.055 4.586 ( 0.000 1.055 0.000) 1.055 4.613 ( -0.000 -2.302 0.000) 2.302 4.613 ( 0.000 -2.302 0.000) 2.302 4.614 ( -0.000 1.265 -0.000) 1.265 4.614 ( 0.000 1.265 -0.000) 1.265 4.835 ( 0.000 1.738 -0.000) 1.738 4.835 ( 0.000 1.738 0.000) 1.738 4.843 ( -0.000 0.222 0.000) 0.222 4.843 ( 0.000 0.222 0.000) 0.222 4.859 ( -0.000 1.233 0.000) 1.233 4.859 ( 0.000 1.233 0.000) 1.233 5.015 ( -0.000 -0.668 0.000) 0.668 5.015 ( 0.000 -0.668 0.000) 0.668 5.077 ( 0.000 -0.621 0.000) 0.621 5.077 ( 0.000 -0.621 0.000) 0.621 5.080 ( -0.000 -0.260 -0.000) 0.260 5.080 ( 0.000 -0.260 0.000) 0.260 5.173 ( -0.000 -3.183 0.000) 3.183 5.173 ( 0.000 -3.183 0.000) 3.183 5.258 ( -0.000 -2.915 0.000) 2.915 5.258 ( 0.000 -2.915 0.000) 2.915 5.305 ( -0.000 -1.990 0.000) 1.990 5.305 ( 0.000 -1.990 0.000) 1.990 5.551 ( -0.000 -3.604 0.000) 3.604 5.551 ( 0.000 -3.604 0.000) 3.604 5.803 ( 0.000 -2.876 0.000) 2.876 5.803 ( 0.000 -2.876 0.000) 2.876 5.926 ( 0.000 -4.643 0.000) 4.643 5.926 ( 0.000 -4.643 0.000) 4.643 ======================= Grid point 108 (39/42) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.000 0.770 -0.297) 0.825 1.220 ( 0.000 0.770 0.297) 0.825 1.251 ( 0.000 -0.452 -0.161) 0.480 1.251 ( 0.000 -0.452 0.161) 0.480 1.530 ( 0.000 5.230 -0.714) 5.279 1.530 ( 0.000 5.230 0.714) 5.279 1.620 ( 0.000 1.990 -0.255) 2.006 1.620 ( 0.000 1.990 0.255) 2.006 1.633 ( 0.000 4.074 -1.634) 4.389 1.633 ( 0.000 4.074 1.634) 4.389 1.680 ( 0.000 3.262 -0.264) 3.273 1.680 ( 0.000 3.262 0.264) 3.273 1.750 ( 0.000 1.933 -0.598) 2.023 1.750 ( 0.000 1.933 0.598) 2.023 1.794 ( 0.000 2.234 -2.984) 3.727 1.794 ( 0.000 2.234 2.984) 3.727 1.839 ( 0.000 1.636 -1.223) 2.042 1.839 ( 0.000 1.636 1.223) 2.042 1.876 ( 0.000 -0.905 -0.540) 1.054 1.876 ( 0.000 -0.905 0.540) 1.054 1.895 ( 0.000 3.510 -0.304) 3.523 1.895 ( 0.000 3.510 0.304) 3.523 1.994 ( 0.000 4.905 -1.308) 5.077 1.994 ( 0.000 4.905 1.308) 5.077 2.069 ( 0.000 4.827 -0.124) 4.828 2.069 ( 0.000 4.827 0.124) 4.828 2.083 ( 0.000 3.032 -0.093) 3.033 2.083 ( 0.000 3.032 0.093) 3.033 2.184 ( 0.000 0.086 -1.803) 1.805 2.184 ( 0.000 0.086 1.803) 1.805 2.346 ( 0.000 -0.938 -4.554) 4.650 2.346 ( 0.000 -0.938 4.554) 4.650 2.400 ( 0.000 2.462 -0.011) 2.462 2.400 ( 0.000 2.462 0.011) 2.462 2.570 ( 0.000 2.458 -3.664) 4.412 2.570 ( 0.000 2.458 3.664) 4.412 2.806 ( 0.000 2.827 -2.321) 3.658 2.806 ( 0.000 2.827 2.321) 3.658 2.826 ( 0.000 -0.513 -2.883) 2.928 2.826 ( 0.000 -0.513 2.883) 2.928 3.011 ( 0.000 1.398 -1.897) 2.357 3.011 ( 0.000 1.398 1.897) 2.357 3.110 ( 0.000 -0.074 -3.107) 3.108 3.110 ( 0.000 -0.074 3.107) 3.108 3.177 ( 0.000 1.336 -0.262) 1.362 3.177 ( 0.000 1.337 0.262) 1.362 3.237 ( 0.000 2.163 -0.722) 2.281 3.237 ( 0.000 2.163 0.722) 2.281 3.795 ( 0.000 0.956 -1.072) 1.437 3.795 ( 0.000 0.956 1.072) 1.437 3.837 ( 0.000 0.454 -0.495) 0.672 3.837 ( 0.000 0.454 0.495) 0.672 3.873 ( 0.000 -0.721 -1.630) 1.782 3.873 ( 0.000 -0.721 1.630) 1.782 3.939 ( 0.000 -2.999 -1.128) 3.204 3.939 ( 0.000 -2.999 1.128) 3.204 4.034 ( 0.000 -1.107 -2.383) 2.627 4.034 ( 0.000 -1.107 2.383) 2.627 4.081 ( 0.000 -1.882 -1.043) 2.152 4.081 ( 0.000 -1.882 1.043) 2.152 4.099 ( 0.000 -0.488 -0.184) 0.521 4.099 ( 0.000 -0.488 0.184) 0.521 4.144 ( 0.000 -0.707 -0.934) 1.171 4.144 ( 0.000 -0.707 0.934) 1.171 4.201 ( 0.000 0.934 -0.641) 1.133 4.201 ( 0.000 0.934 0.641) 1.133 4.232 ( 0.000 -1.420 -0.197) 1.433 4.232 ( 0.000 -1.420 0.197) 1.433 4.318 ( 0.000 -0.408 -1.121) 1.193 4.318 ( 0.000 -0.408 1.121) 1.193 4.350 ( 0.000 -2.757 -0.828) 2.879 4.350 ( 0.000 -2.757 0.828) 2.879 4.412 ( 0.000 1.763 -0.234) 1.779 4.412 ( 0.000 1.763 0.234) 1.779 4.488 ( 0.000 2.544 -0.565) 2.606 4.488 ( 0.000 2.544 0.565) 2.606 4.548 ( 0.000 1.819 -1.076) 2.113 4.548 ( 0.000 1.819 1.076) 2.113 4.622 ( 0.000 1.513 -0.298) 1.543 4.622 ( 0.000 1.513 0.298) 1.543 4.629 ( 0.000 1.668 -0.400) 1.715 4.629 ( 0.000 1.668 0.400) 1.715 4.647 ( 0.000 0.657 -0.731) 0.982 4.647 ( 0.000 0.657 0.731) 0.982 4.826 ( 0.000 -0.315 -0.050) 0.319 4.826 ( 0.000 -0.315 0.050) 0.319 4.867 ( 0.000 1.344 -0.395) 1.401 4.867 ( 0.000 1.344 0.395) 1.401 4.934 ( 0.000 3.866 -1.461) 4.133 4.934 ( 0.000 3.866 1.461) 4.133 4.990 ( 0.000 -1.939 -1.309) 2.340 4.990 ( 0.000 -1.939 1.309) 2.340 5.082 ( 0.000 0.842 -0.867) 1.208 5.082 ( 0.000 0.842 0.867) 1.208 5.093 ( 0.000 1.383 -0.580) 1.499 5.093 ( 0.000 1.383 0.580) 1.499 5.124 ( 0.000 -0.853 -3.157) 3.271 5.124 ( 0.000 -0.853 3.157) 3.271 5.196 ( 0.000 -1.430 -4.548) 4.768 5.196 ( 0.000 -1.430 4.548) 4.768 5.279 ( 0.000 -1.073 -2.672) 2.880 5.279 ( 0.000 -1.073 2.672) 2.880 5.442 ( 0.000 -7.392 -1.737) 7.593 5.442 ( 0.000 -7.392 1.737) 7.593 5.747 ( 0.000 -1.913 -0.833) 2.086 5.747 ( 0.000 -1.913 0.833) 2.086 5.822 ( 0.000 -5.046 -2.247) 5.523 5.822 ( 0.000 -5.046 2.247) 5.523 ======================= Grid point 110 (40/42) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.000 0.780 0.000) 0.780 1.220 ( 0.000 0.780 0.000) 0.780 1.250 ( 0.000 -0.330 0.000) 0.330 1.250 ( 0.000 -0.330 0.000) 0.330 1.527 ( 0.000 5.719 0.000) 5.719 1.527 ( 0.000 5.719 0.000) 5.719 1.614 ( 0.000 1.764 -0.000) 1.764 1.614 ( -0.000 1.764 0.000) 1.764 1.630 ( 0.000 6.210 0.000) 6.210 1.630 ( 0.000 6.210 0.000) 6.210 1.704 ( -0.000 2.481 0.000) 2.481 1.704 ( 0.000 2.481 0.000) 2.481 1.758 ( -0.000 1.928 -0.000) 1.928 1.758 ( -0.000 1.928 0.000) 1.928 1.771 ( 0.000 1.057 0.000) 1.057 1.771 ( 0.000 1.057 0.000) 1.057 1.838 ( 0.000 2.029 0.000) 2.029 1.838 ( 0.000 2.029 0.000) 2.029 1.877 ( -0.000 -1.515 0.000) 1.515 1.877 ( 0.000 -1.515 0.000) 1.515 1.936 ( -0.000 4.517 0.000) 4.517 1.936 ( 0.000 4.517 0.000) 4.517 1.967 ( 0.000 3.936 0.000) 3.936 1.967 ( -0.000 3.936 0.000) 3.936 2.073 ( -0.000 4.243 0.000) 4.243 2.073 ( 0.000 4.243 0.000) 4.243 2.084 ( -0.000 3.680 0.000) 3.680 2.084 ( 0.000 3.680 0.000) 3.680 2.205 ( 0.000 -0.400 0.000) 0.400 2.205 ( 0.000 -0.400 0.000) 0.400 2.265 ( -0.000 -0.350 0.000) 0.350 2.265 ( 0.000 -0.350 0.000) 0.350 2.463 ( 0.000 3.026 0.000) 3.026 2.463 ( 0.000 3.026 0.000) 3.026 2.558 ( 0.000 1.352 0.000) 1.352 2.558 ( 0.000 1.352 0.000) 1.352 2.800 ( -0.000 2.190 0.000) 2.190 2.800 ( 0.000 2.190 0.000) 2.190 2.834 ( 0.000 0.634 -0.000) 0.634 2.834 ( 0.000 0.634 0.000) 0.634 3.037 ( -0.000 -0.369 0.000) 0.369 3.037 ( 0.000 -0.369 0.000) 0.369 3.063 ( -0.000 0.717 -0.000) 0.717 3.063 ( 0.000 0.717 -0.000) 0.717 3.209 ( -0.000 2.604 0.000) 2.604 3.209 ( 0.000 2.604 0.000) 2.604 3.213 ( -0.000 1.604 -0.000) 1.604 3.213 ( 0.000 1.604 -0.000) 1.604 3.796 ( -0.000 1.276 0.000) 1.276 3.796 ( 0.000 1.276 0.000) 1.276 3.830 ( 0.000 -0.332 0.000) 0.332 3.830 ( 0.000 -0.332 0.000) 0.332 3.880 ( -0.000 -0.281 0.000) 0.281 3.880 ( 0.000 -0.281 0.000) 0.281 3.944 ( -0.000 -2.907 0.000) 2.907 3.944 ( 0.000 -2.907 0.000) 2.907 4.041 ( 0.000 -0.926 0.000) 0.926 4.041 ( 0.000 -0.926 0.000) 0.926 4.078 ( -0.000 -1.433 -0.000) 1.433 4.078 ( 0.000 -1.433 -0.000) 1.433 4.127 ( -0.000 -0.516 0.000) 0.516 4.127 ( 0.000 -0.516 0.000) 0.516 4.131 ( -0.000 -0.495 0.000) 0.495 4.131 ( 0.000 -0.495 0.000) 0.495 4.195 ( -0.000 0.199 0.000) 0.199 4.195 ( 0.000 0.199 0.000) 0.199 4.236 ( -0.000 -2.746 0.000) 2.746 4.236 ( 0.000 -2.746 0.000) 2.746 4.294 ( -0.000 0.716 0.000) 0.716 4.294 ( 0.000 0.716 0.000) 0.716 4.343 ( -0.000 -2.840 0.000) 2.840 4.343 ( 0.000 -2.840 0.000) 2.840 4.454 ( -0.000 0.951 0.000) 0.951 4.454 ( 0.000 0.951 0.000) 0.951 4.460 ( -0.000 3.280 -0.000) 3.280 4.460 ( 0.000 3.280 -0.000) 3.280 4.585 ( -0.000 2.166 0.000) 2.166 4.585 ( 0.000 2.166 0.000) 2.166 4.592 ( -0.000 1.105 -0.000) 1.105 4.592 ( 0.000 1.105 -0.000) 1.105 4.631 ( -0.000 1.395 0.000) 1.395 4.631 ( 0.000 1.395 0.000) 1.395 4.641 ( -0.000 1.104 0.000) 1.104 4.641 ( 0.000 1.104 0.000) 1.104 4.854 ( -0.000 0.335 0.000) 0.335 4.854 ( -0.000 0.335 0.000) 0.335 4.859 ( 0.000 0.882 -0.000) 0.882 4.859 ( 0.000 0.882 0.000) 0.882 4.918 ( -0.000 3.513 0.000) 3.513 4.918 ( 0.000 3.513 0.000) 3.513 4.990 ( 0.000 -1.524 0.000) 1.524 4.990 ( -0.000 -1.524 0.000) 1.524 5.087 ( -0.000 1.295 -0.000) 1.295 5.087 ( 0.000 1.295 -0.000) 1.295 5.089 ( -0.000 0.615 0.000) 0.615 5.089 ( 0.000 0.615 0.000) 0.615 5.123 ( -0.000 -0.096 0.000) 0.096 5.123 ( 0.000 -0.096 0.000) 0.096 5.199 ( -0.000 -2.473 0.000) 2.473 5.199 ( 0.000 -2.473 0.000) 2.473 5.278 ( -0.000 -0.919 0.000) 0.919 5.278 ( 0.000 -0.919 0.000) 0.919 5.437 ( -0.000 -7.081 0.000) 7.081 5.437 ( 0.000 -7.081 0.000) 7.081 5.749 ( 0.000 -1.959 0.000) 1.959 5.749 ( 0.000 -1.959 0.000) 1.959 5.822 ( 0.000 -5.059 0.000) 5.059 5.822 ( 0.000 -5.059 0.000) 5.059 ======================= Grid point 114 (41/42) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 -0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 -0.000 -0.000) 0.000 1.597 ( 0.000 -0.000 0.000) 0.000 1.607 ( 0.000 0.000 -0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 -0.000 0.000) 0.000 1.792 ( 0.000 -0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 -0.001 0.000) 0.001 2.161 ( 0.000 0.001 0.000) 0.001 2.162 ( 0.000 -0.001 -0.000) 0.001 2.162 ( 0.000 0.001 -0.000) 0.001 2.315 ( 0.000 -0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 -0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 -0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 -0.000 0.000) 0.000 3.100 ( 0.000 -0.000 0.000) 0.000 3.192 ( 0.000 0.000 -0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 -0.000 -0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 -0.000 -0.000) 0.000 3.895 ( 0.000 -0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 -0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 -0.000 0.000) 0.000 4.217 ( 0.000 0.000 -0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 -0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 -0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 -0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 -0.000 0.000) 0.000 4.647 ( 0.000 -0.000 0.000) 0.000 4.653 ( 0.000 -0.000 0.000) 0.000 4.653 ( 0.000 -0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 -0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 -0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 -0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.179 ( 0.000 -0.000 -0.000) 0.000 5.179 ( 0.000 -0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 -0.000 0.000) 0.000 5.307 ( 0.000 -0.000 0.000) 0.000 5.734 ( 0.000 0.000 0.000) 0.000 5.734 ( 0.000 0.000 0.000) 0.000 5.752 ( 0.000 -0.000 0.000) 0.000 5.752 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 118 (42/42) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.057 -0.798 0.000) 0.800 1.236 ( -0.057 -0.798 0.000) 0.800 1.236 ( 0.057 0.798 0.000) 0.800 1.236 ( 0.057 0.798 0.000) 0.800 1.603 ( -0.021 -2.035 0.000) 2.035 1.603 ( -0.021 -2.035 0.000) 2.035 1.603 ( 0.021 2.035 0.000) 2.035 1.603 ( 0.021 2.035 0.000) 2.035 1.736 ( -1.575 -2.041 0.000) 2.578 1.736 ( -1.575 -2.041 0.000) 2.578 1.736 ( 1.575 2.041 0.000) 2.578 1.736 ( 1.575 2.041 0.000) 2.578 1.772 ( -1.785 -0.045 0.000) 1.786 1.772 ( -1.785 -0.045 0.000) 1.786 1.772 ( 1.785 0.045 0.000) 1.786 1.772 ( 1.785 0.045 0.000) 1.786 1.851 ( -1.040 -0.299 0.000) 1.082 1.851 ( -1.040 -0.299 0.000) 1.082 1.851 ( 1.040 0.299 0.000) 1.082 1.851 ( 1.040 0.299 0.000) 1.082 1.991 ( -2.408 -0.546 0.000) 2.469 1.991 ( -2.408 -0.546 0.000) 2.469 1.991 ( 2.408 0.546 0.000) 2.469 1.991 ( 2.408 0.546 0.000) 2.469 2.147 ( -0.273 -1.213 0.000) 1.243 2.147 ( -0.273 -1.213 0.000) 1.243 2.147 ( 0.273 1.213 0.000) 1.244 2.147 ( 0.273 1.213 0.000) 1.244 2.216 ( -2.424 -2.739 0.000) 3.658 2.216 ( -2.424 -2.739 0.000) 3.657 2.216 ( 2.424 2.739 0.000) 3.658 2.216 ( 2.424 2.739 0.000) 3.658 2.530 ( -2.452 -2.642 0.000) 3.604 2.530 ( -2.451 -2.642 0.000) 3.604 2.530 ( 2.452 2.642 0.000) 3.604 2.530 ( 2.452 2.642 0.000) 3.604 2.826 ( -0.912 -0.534 0.000) 1.057 2.826 ( -0.912 -0.534 0.000) 1.057 2.826 ( 0.912 0.534 0.000) 1.057 2.826 ( 0.912 0.534 0.000) 1.057 3.052 ( -1.372 -0.925 0.000) 1.655 3.052 ( -1.372 -0.925 0.000) 1.655 3.052 ( 1.372 0.925 0.000) 1.655 3.052 ( 1.372 0.925 0.000) 1.655 3.231 ( -2.052 -0.013 0.000) 2.052 3.231 ( -2.052 -0.013 0.000) 2.052 3.231 ( 2.052 0.013 0.000) 2.052 3.231 ( 2.052 0.013 0.000) 2.052 3.819 ( -0.498 -0.703 0.000) 0.861 3.819 ( -0.498 -0.703 0.000) 0.861 3.819 ( 0.498 0.703 0.000) 0.861 3.819 ( 0.498 0.703 0.000) 0.861 3.892 ( -0.109 -1.600 0.000) 1.604 3.892 ( -0.109 -1.600 0.000) 1.604 3.892 ( 0.109 1.600 0.000) 1.604 3.892 ( 0.109 1.600 0.000) 1.604 4.045 ( -0.094 -1.276 0.000) 1.279 4.045 ( -0.094 -1.276 0.000) 1.279 4.045 ( 0.094 1.276 0.000) 1.279 4.045 ( 0.094 1.276 0.000) 1.279 4.119 ( -1.591 -0.069 0.000) 1.593 4.119 ( -1.591 -0.069 0.000) 1.593 4.119 ( 1.591 0.069 0.000) 1.593 4.119 ( 1.591 0.069 0.000) 1.593 4.203 ( -0.053 -0.683 0.000) 0.685 4.203 ( -0.053 -0.683 0.000) 0.685 4.203 ( 0.053 0.683 0.000) 0.685 4.203 ( 0.053 0.683 0.000) 0.685 4.306 ( -0.079 -0.907 0.000) 0.911 4.306 ( -0.079 -0.907 0.000) 0.911 4.306 ( 0.079 0.907 0.000) 0.911 4.306 ( 0.079 0.907 0.000) 0.911 4.488 ( -1.755 -0.576 0.000) 1.847 4.488 ( -1.755 -0.576 0.000) 1.847 4.488 ( 1.755 0.576 -0.000) 1.847 4.488 ( 1.755 0.576 0.000) 1.847 4.610 ( -2.267 -0.000 0.000) 2.267 4.610 ( -2.267 -0.000 0.000) 2.267 4.610 ( 2.267 0.000 0.000) 2.267 4.610 ( 2.267 0.000 0.000) 2.267 4.650 ( -0.058 -0.344 0.000) 0.349 4.650 ( -0.058 -0.344 0.000) 0.349 4.650 ( 0.058 0.344 0.000) 0.349 4.650 ( 0.058 0.344 0.000) 0.349 4.862 ( -2.409 -0.178 0.000) 2.415 4.862 ( -2.409 -0.178 0.000) 2.415 4.862 ( 2.409 0.178 0.000) 2.415 4.862 ( 2.409 0.178 0.000) 2.415 4.961 ( -0.263 -1.128 0.000) 1.158 4.961 ( -0.263 -1.128 0.000) 1.158 4.961 ( 0.263 1.128 0.000) 1.158 4.961 ( 0.263 1.128 0.000) 1.158 5.097 ( -0.306 -0.474 0.000) 0.564 5.097 ( -0.306 -0.474 0.000) 0.564 5.097 ( 0.306 0.474 0.000) 0.564 5.097 ( 0.306 0.474 0.000) 0.564 5.172 ( -0.008 -1.464 0.000) 1.464 5.172 ( -0.008 -1.464 0.000) 1.464 5.172 ( 0.008 1.464 0.000) 1.464 5.172 ( 0.008 1.464 0.000) 1.464 5.296 ( -0.055 -4.649 0.000) 4.649 5.296 ( -0.055 -4.649 0.000) 4.649 5.296 ( 0.055 4.649 0.000) 4.649 5.296 ( 0.055 4.649 0.000) 4.649 5.744 ( -0.104 -1.844 0.000) 1.847 5.744 ( -0.104 -1.844 0.000) 1.847 5.744 ( 0.104 1.844 0.000) 1.847 5.744 ( 0.104 1.844 0.000) 1.847 =================== 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 3/10368 10.0 12.761 31.676 17.632 0.000 0.000 -0.000 3/10368 20.0 2.517 11.872 3.439 0.000 0.000 -0.000 3/10368 30.0 1.378 7.885 1.808 0.000 0.000 -0.000 3/10368 40.0 0.979 5.927 1.240 0.000 0.000 -0.000 3/10368 50.0 0.771 4.742 0.952 0.000 0.000 -0.000 3/10368 60.0 0.641 3.958 0.779 0.000 0.000 -0.000 3/10368 70.0 0.552 3.404 0.663 0.000 0.000 -0.000 3/10368 80.0 0.486 2.993 0.579 0.000 0.000 -0.000 3/10368 90.0 0.435 2.674 0.516 0.000 0.000 -0.000 3/10368 100.0 0.394 2.419 0.465 0.000 0.000 -0.000 3/10368 110.0 0.361 2.209 0.425 0.000 0.000 -0.000 3/10368 120.0 0.333 2.035 0.391 0.000 0.000 -0.000 3/10368 130.0 0.309 1.886 0.362 0.000 0.000 -0.000 3/10368 140.0 0.288 1.758 0.338 0.000 0.000 -0.000 3/10368 150.0 0.270 1.647 0.316 0.000 0.000 -0.000 3/10368 160.0 0.254 1.548 0.297 0.000 0.000 -0.000 3/10368 170.0 0.240 1.462 0.281 0.000 0.000 -0.000 3/10368 180.0 0.228 1.384 0.266 0.000 0.000 -0.000 3/10368 190.0 0.216 1.314 0.252 0.000 0.000 -0.000 3/10368 200.0 0.206 1.251 0.240 0.000 0.000 -0.000 3/10368 210.0 0.197 1.194 0.229 0.000 0.000 -0.000 3/10368 220.0 0.188 1.142 0.219 0.000 0.000 -0.000 3/10368 230.0 0.180 1.094 0.210 0.000 0.000 -0.000 3/10368 240.0 0.173 1.050 0.202 0.000 0.000 -0.000 3/10368 250.0 0.167 1.010 0.194 0.000 0.000 -0.000 3/10368 260.0 0.160 0.972 0.187 0.000 0.000 -0.000 3/10368 270.0 0.155 0.937 0.180 0.000 0.000 -0.000 3/10368 280.0 0.149 0.905 0.174 0.000 0.000 -0.000 3/10368 290.0 0.144 0.875 0.168 0.000 0.000 -0.000 3/10368 300.0 0.140 0.846 0.163 0.000 0.000 -0.000 3/10368 310.0 0.135 0.820 0.158 0.000 0.000 -0.000 3/10368 320.0 0.131 0.795 0.153 0.000 0.000 -0.000 3/10368 330.0 0.127 0.772 0.148 0.000 0.000 -0.000 3/10368 340.0 0.124 0.749 0.144 0.000 0.000 -0.000 3/10368 350.0 0.120 0.729 0.140 0.000 0.000 -0.000 3/10368 360.0 0.117 0.709 0.136 0.000 0.000 -0.000 3/10368 370.0 0.114 0.690 0.133 0.000 0.000 -0.000 3/10368 380.0 0.111 0.672 0.129 0.000 0.000 -0.000 3/10368 390.0 0.108 0.656 0.126 0.000 0.000 -0.000 3/10368 400.0 0.106 0.640 0.123 0.000 0.000 -0.000 3/10368 410.0 0.103 0.624 0.120 0.000 0.000 -0.000 3/10368 420.0 0.101 0.610 0.117 0.000 0.000 -0.000 3/10368 430.0 0.099 0.596 0.115 0.000 0.000 -0.000 3/10368 440.0 0.096 0.583 0.112 0.000 0.000 -0.000 3/10368 450.0 0.094 0.570 0.110 0.000 0.000 -0.000 3/10368 460.0 0.092 0.558 0.107 0.000 0.000 -0.000 3/10368 470.0 0.090 0.546 0.105 0.000 0.000 -0.000 3/10368 480.0 0.088 0.535 0.103 0.000 0.000 -0.000 3/10368 490.0 0.087 0.524 0.101 0.000 0.000 -0.000 3/10368 500.0 0.085 0.514 0.099 0.000 0.000 -0.000 3/10368 510.0 0.083 0.504 0.097 0.000 0.000 -0.000 3/10368 520.0 0.082 0.495 0.095 0.000 0.000 -0.000 3/10368 530.0 0.080 0.485 0.093 0.000 0.000 -0.000 3/10368 540.0 0.079 0.477 0.092 0.000 0.000 -0.000 3/10368 550.0 0.077 0.468 0.090 0.000 0.000 -0.000 3/10368 560.0 0.076 0.460 0.089 0.000 0.000 -0.000 3/10368 570.0 0.075 0.452 0.087 0.000 0.000 -0.000 3/10368 580.0 0.073 0.444 0.086 0.000 0.000 -0.000 3/10368 590.0 0.072 0.437 0.084 0.000 0.000 -0.000 3/10368 600.0 0.071 0.430 0.083 0.000 0.000 -0.000 3/10368 610.0 0.070 0.423 0.081 0.000 0.000 -0.000 3/10368 620.0 0.069 0.416 0.080 0.000 0.000 -0.000 3/10368 630.0 0.068 0.410 0.079 0.000 0.000 -0.000 3/10368 640.0 0.067 0.403 0.078 0.000 0.000 -0.000 3/10368 650.0 0.066 0.397 0.076 0.000 0.000 -0.000 3/10368 660.0 0.065 0.391 0.075 0.000 0.000 -0.000 3/10368 670.0 0.064 0.385 0.074 0.000 0.000 -0.000 3/10368 680.0 0.063 0.380 0.073 0.000 0.000 -0.000 3/10368 690.0 0.062 0.374 0.072 0.000 0.000 -0.000 3/10368 700.0 0.061 0.369 0.071 0.000 0.000 -0.000 3/10368 710.0 0.060 0.364 0.070 0.000 0.000 -0.000 3/10368 720.0 0.059 0.359 0.069 0.000 0.000 -0.000 3/10368 730.0 0.059 0.354 0.068 0.000 0.000 -0.000 3/10368 740.0 0.058 0.349 0.067 0.000 0.000 -0.000 3/10368 750.0 0.057 0.345 0.066 0.000 0.000 -0.000 3/10368 760.0 0.056 0.340 0.066 0.000 0.000 -0.000 3/10368 770.0 0.056 0.336 0.065 0.000 0.000 -0.000 3/10368 780.0 0.055 0.332 0.064 0.000 0.000 -0.000 3/10368 790.0 0.054 0.328 0.063 0.000 0.000 -0.000 3/10368 800.0 0.054 0.324 0.062 0.000 0.000 -0.000 3/10368 810.0 0.053 0.320 0.062 0.000 0.000 -0.000 3/10368 820.0 0.052 0.316 0.061 0.000 0.000 -0.000 3/10368 830.0 0.052 0.312 0.060 0.000 0.000 -0.000 3/10368 840.0 0.051 0.308 0.059 0.000 0.000 -0.000 3/10368 850.0 0.050 0.305 0.059 0.000 0.000 -0.000 3/10368 860.0 0.050 0.301 0.058 0.000 0.000 -0.000 3/10368 870.0 0.049 0.298 0.057 0.000 0.000 -0.000 3/10368 880.0 0.049 0.294 0.057 0.000 0.000 -0.000 3/10368 890.0 0.048 0.291 0.056 0.000 0.000 -0.000 3/10368 900.0 0.048 0.288 0.055 0.000 0.000 -0.000 3/10368 910.0 0.047 0.285 0.055 0.000 0.000 -0.000 3/10368 920.0 0.047 0.282 0.054 0.000 0.000 -0.000 3/10368 930.0 0.046 0.279 0.054 0.000 0.000 -0.000 3/10368 940.0 0.046 0.276 0.053 0.000 0.000 -0.000 3/10368 950.0 0.045 0.273 0.053 0.000 0.000 -0.000 3/10368 960.0 0.045 0.270 0.052 0.000 0.000 -0.000 3/10368 970.0 0.044 0.267 0.051 0.000 0.000 -0.000 3/10368 980.0 0.044 0.265 0.051 0.000 0.000 -0.000 3/10368 990.0 0.043 0.262 0.050 0.000 0.000 -0.000 3/10368 1000.0 0.043 0.259 0.050 0.000 0.000 -0.000 3/10368 Thermal conductivity related properties were written into "kappa-m2124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:24:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|