----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:30:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.195850800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.479769150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.798042039999995 Atomic positions (fractional): *1 Se 0.98576007880428 0.25000000000000 0.09560053755522 78.960 2 Se 0.01423992119572 0.75000000000000 0.90439946244478 78.960 3 Se 0.48576007880428 0.25000000000000 0.40439946244478 78.960 4 Se 0.51423992119572 0.75000000000000 0.59560053755522 78.960 *5 Se 0.11492772555453 0.25000000000000 0.57199471154701 78.960 6 Se 0.88507227444547 0.75000000000000 0.42800528845299 78.960 7 Se 0.61492772555453 0.25000000000000 0.92800528845299 78.960 *8 Se 0.18891354531634 0.75000000000000 0.27798604968628 78.960 9 Se 0.31108645468366 0.25000000000000 0.77798604968628 78.960 10 Se 0.68891354531634 0.75000000000000 0.22201395031372 78.960 11 Se 0.81108645468366 0.25000000000000 0.72201395031372 78.960 12 Se 0.38507227444547 0.75000000000000 0.07199471154701 78.960 *13 Cd 0.12537460831361 0.75000000000000 0.13352743861496 112.411 14 Cd 0.62537460831362 0.75000000000000 0.36647256138504 112.411 15 Cd 0.87462539168638 0.25000000000000 0.86647256138504 112.411 16 Cd 0.37462539168638 0.25000000000000 0.63352743861496 112.411 *17 Ba 0.75854072310607 0.25000000000000 0.53967074427732 137.327 18 Ba 0.74145927689393 0.75000000000000 0.03967074427732 137.327 19 Ba 0.25854072310607 0.25000000000000 0.96032925572268 137.327 20 Ba 0.24145927689393 0.75000000000000 0.46032925572268 137.327 *21 Ba 0.42367758922691 0.25000000000000 0.21440943951008 137.327 22 Ba 0.57632241077309 0.75000000000000 0.78559056048992 137.327 23 Ba 0.92367758922691 0.25000000000000 0.28559056048992 137.327 24 Ba 0.07632241077309 0.75000000000000 0.71440943951008 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.195850800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.479769150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.798042039999995 Atomic positions (fractional): *1 Se 0.98576007880428 0.25000000000000 0.09560053755522 78.960 > 1 2 Se 0.01423992119572 0.75000000000000 0.90439946244478 78.960 > 2 3 Se 0.48576007880428 0.25000000000000 0.40439946244478 78.960 > 3 4 Se 0.51423992119572 0.75000000000000 0.59560053755522 78.960 > 4 *5 Se 0.11492772555453 0.25000000000000 0.57199471154701 78.960 > 5 6 Se 0.88507227444547 0.75000000000000 0.42800528845299 78.960 > 6 7 Se 0.61492772555453 0.25000000000000 0.92800528845299 78.960 > 7 *8 Se 0.18891354531634 0.75000000000000 0.27798604968628 78.960 > 8 9 Se 0.31108645468366 0.25000000000000 0.77798604968628 78.960 > 9 10 Se 0.68891354531634 0.75000000000000 0.22201395031372 78.960 > 10 11 Se 0.81108645468366 0.25000000000000 0.72201395031372 78.960 > 11 12 Se 0.38507227444547 0.75000000000000 0.07199471154701 78.960 > 12 *13 Cd 0.12537460831361 0.75000000000000 0.13352743861496 112.411 > 13 14 Cd 0.62537460831362 0.75000000000000 0.36647256138504 112.411 > 14 15 Cd 0.87462539168638 0.25000000000000 0.86647256138504 112.411 > 15 16 Cd 0.37462539168638 0.25000000000000 0.63352743861496 112.411 > 16 *17 Ba 0.75854072310607 0.25000000000000 0.53967074427732 137.327 > 17 18 Ba 0.74145927689393 0.75000000000000 0.03967074427732 137.327 > 18 19 Ba 0.25854072310607 0.25000000000000 0.96032925572268 137.327 > 19 20 Ba 0.24145927689393 0.75000000000000 0.46032925572268 137.327 > 20 *21 Ba 0.42367758922691 0.25000000000000 0.21440943951008 137.327 > 21 22 Ba 0.57632241077309 0.75000000000000 0.78559056048992 137.327 > 22 23 Ba 0.92367758922691 0.25000000000000 0.28559056048992 137.327 > 23 24 Ba 0.07632241077309 0.75000000000000 0.71440943951008 137.327 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.391701600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.439307450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.798042039999995 Atomic positions (fractional): *1 Se 0.49288003940214 0.08333333333333 0.09560053755522 78.960 > 1 2 Se 0.99288003940214 0.08333333333333 0.09560053755522 78.960 > 1 3 Se 0.49288003940214 0.41666666666667 0.09560053755522 78.960 > 1 4 Se 0.99288003940214 0.41666666666667 0.09560053755522 78.960 > 1 5 Se 0.49288003940214 0.75000000000000 0.09560053755522 78.960 > 1 6 Se 0.99288003940214 0.75000000000000 0.09560053755522 78.960 > 1 7 Se 0.00711996059786 0.25000000000000 0.90439946244478 78.960 > 2 8 Se 0.50711996059786 0.25000000000000 0.90439946244478 78.960 > 2 9 Se 0.00711996059786 0.58333333333333 0.90439946244478 78.960 > 2 10 Se 0.50711996059786 0.58333333333333 0.90439946244478 78.960 > 2 11 Se 0.00711996059786 0.91666666666667 0.90439946244478 78.960 > 2 12 Se 0.50711996059786 0.91666666666667 0.90439946244478 78.960 > 2 13 Se 0.24288003940214 0.08333333333333 0.40439946244478 78.960 > 3 14 Se 0.74288003940214 0.08333333333333 0.40439946244478 78.960 > 3 15 Se 0.24288003940214 0.41666666666667 0.40439946244478 78.960 > 3 16 Se 0.74288003940214 0.41666666666667 0.40439946244478 78.960 > 3 17 Se 0.24288003940214 0.75000000000000 0.40439946244478 78.960 > 3 18 Se 0.74288003940214 0.75000000000000 0.40439946244478 78.960 > 3 19 Se 0.25711996059786 0.25000000000000 0.59560053755522 78.960 > 4 20 Se 0.75711996059786 0.25000000000000 0.59560053755522 78.960 > 4 21 Se 0.25711996059786 0.58333333333333 0.59560053755522 78.960 > 4 22 Se 0.75711996059786 0.58333333333333 0.59560053755522 78.960 > 4 23 Se 0.25711996059786 0.91666666666667 0.59560053755522 78.960 > 4 24 Se 0.75711996059786 0.91666666666667 0.59560053755522 78.960 > 4 *25 Se 0.05746386277727 0.08333333333333 0.57199471154701 78.960 > 5 26 Se 0.55746386277727 0.08333333333333 0.57199471154701 78.960 > 5 27 Se 0.05746386277727 0.41666666666667 0.57199471154701 78.960 > 5 28 Se 0.55746386277727 0.41666666666667 0.57199471154701 78.960 > 5 29 Se 0.05746386277727 0.75000000000000 0.57199471154701 78.960 > 5 30 Se 0.55746386277727 0.75000000000000 0.57199471154701 78.960 > 5 31 Se 0.44253613722273 0.25000000000000 0.42800528845299 78.960 > 6 32 Se 0.94253613722273 0.25000000000000 0.42800528845299 78.960 > 6 33 Se 0.44253613722273 0.58333333333333 0.42800528845299 78.960 > 6 34 Se 0.94253613722273 0.58333333333333 0.42800528845299 78.960 > 6 35 Se 0.44253613722273 0.91666666666667 0.42800528845299 78.960 > 6 36 Se 0.94253613722273 0.91666666666667 0.42800528845299 78.960 > 6 37 Se 0.30746386277727 0.08333333333333 0.92800528845299 78.960 > 7 38 Se 0.80746386277727 0.08333333333333 0.92800528845299 78.960 > 7 39 Se 0.30746386277727 0.41666666666667 0.92800528845299 78.960 > 7 40 Se 0.80746386277727 0.41666666666667 0.92800528845299 78.960 > 7 41 Se 0.30746386277727 0.75000000000000 0.92800528845299 78.960 > 7 42 Se 0.80746386277727 0.75000000000000 0.92800528845299 78.960 > 7 *43 Se 0.09445677265817 0.25000000000000 0.27798604968628 78.960 > 8 44 Se 0.59445677265817 0.25000000000000 0.27798604968628 78.960 > 8 45 Se 0.09445677265817 0.58333333333333 0.27798604968628 78.960 > 8 46 Se 0.59445677265817 0.58333333333333 0.27798604968628 78.960 > 8 47 Se 0.09445677265817 0.91666666666667 0.27798604968628 78.960 > 8 48 Se 0.59445677265817 0.91666666666667 0.27798604968628 78.960 > 8 49 Se 0.15554322734183 0.08333333333333 0.77798604968628 78.960 > 9 50 Se 0.65554322734183 0.08333333333333 0.77798604968628 78.960 > 9 51 Se 0.15554322734183 0.41666666666667 0.77798604968628 78.960 > 9 52 Se 0.65554322734183 0.41666666666667 0.77798604968628 78.960 > 9 53 Se 0.15554322734183 0.75000000000000 0.77798604968628 78.960 > 9 54 Se 0.65554322734183 0.75000000000000 0.77798604968628 78.960 > 9 55 Se 0.34445677265817 0.25000000000000 0.22201395031372 78.960 > 10 56 Se 0.84445677265817 0.25000000000000 0.22201395031372 78.960 > 10 57 Se 0.34445677265817 0.58333333333333 0.22201395031372 78.960 > 10 58 Se 0.84445677265817 0.58333333333333 0.22201395031372 78.960 > 10 59 Se 0.34445677265817 0.91666666666667 0.22201395031372 78.960 > 10 60 Se 0.84445677265817 0.91666666666667 0.22201395031372 78.960 > 10 61 Se 0.40554322734183 0.08333333333333 0.72201395031372 78.960 > 11 62 Se 0.90554322734183 0.08333333333333 0.72201395031372 78.960 > 11 63 Se 0.40554322734183 0.41666666666667 0.72201395031372 78.960 > 11 64 Se 0.90554322734183 0.41666666666667 0.72201395031372 78.960 > 11 65 Se 0.40554322734183 0.75000000000000 0.72201395031372 78.960 > 11 66 Se 0.90554322734183 0.75000000000000 0.72201395031372 78.960 > 11 67 Se 0.19253613722273 0.25000000000000 0.07199471154701 78.960 > 12 68 Se 0.69253613722273 0.25000000000000 0.07199471154701 78.960 > 12 69 Se 0.19253613722273 0.58333333333333 0.07199471154701 78.960 > 12 70 Se 0.69253613722273 0.58333333333333 0.07199471154701 78.960 > 12 71 Se 0.19253613722273 0.91666666666667 0.07199471154701 78.960 > 12 72 Se 0.69253613722273 0.91666666666667 0.07199471154701 78.960 > 12 *73 Cd 0.06268730415681 0.25000000000000 0.13352743861496 112.411 > 13 74 Cd 0.56268730415681 0.25000000000000 0.13352743861496 112.411 > 13 75 Cd 0.06268730415681 0.58333333333333 0.13352743861496 112.411 > 13 76 Cd 0.56268730415681 0.58333333333333 0.13352743861496 112.411 > 13 77 Cd 0.06268730415681 0.91666666666667 0.13352743861496 112.411 > 13 78 Cd 0.56268730415681 0.91666666666667 0.13352743861496 112.411 > 13 79 Cd 0.31268730415681 0.25000000000000 0.36647256138504 112.411 > 14 80 Cd 0.81268730415681 0.25000000000000 0.36647256138504 112.411 > 14 81 Cd 0.31268730415681 0.58333333333333 0.36647256138504 112.411 > 14 82 Cd 0.81268730415681 0.58333333333333 0.36647256138504 112.411 > 14 83 Cd 0.31268730415681 0.91666666666667 0.36647256138504 112.411 > 14 84 Cd 0.81268730415681 0.91666666666667 0.36647256138504 112.411 > 14 85 Cd 0.43731269584319 0.08333333333333 0.86647256138504 112.411 > 15 86 Cd 0.93731269584319 0.08333333333333 0.86647256138504 112.411 > 15 87 Cd 0.43731269584319 0.41666666666667 0.86647256138504 112.411 > 15 88 Cd 0.93731269584319 0.41666666666667 0.86647256138504 112.411 > 15 89 Cd 0.43731269584319 0.75000000000000 0.86647256138504 112.411 > 15 90 Cd 0.93731269584319 0.75000000000000 0.86647256138504 112.411 > 15 91 Cd 0.18731269584319 0.08333333333333 0.63352743861496 112.411 > 16 92 Cd 0.68731269584319 0.08333333333333 0.63352743861496 112.411 > 16 93 Cd 0.18731269584319 0.41666666666667 0.63352743861496 112.411 > 16 94 Cd 0.68731269584319 0.41666666666667 0.63352743861496 112.411 > 16 95 Cd 0.18731269584319 0.75000000000000 0.63352743861496 112.411 > 16 96 Cd 0.68731269584319 0.75000000000000 0.63352743861496 112.411 > 16 *97 Ba 0.37927036155304 0.08333333333333 0.53967074427732 137.327 > 17 98 Ba 0.87927036155304 0.08333333333333 0.53967074427732 137.327 > 17 99 Ba 0.37927036155304 0.41666666666667 0.53967074427732 137.327 > 17 100 Ba 0.87927036155304 0.41666666666667 0.53967074427732 137.327 > 17 101 Ba 0.37927036155304 0.75000000000000 0.53967074427732 137.327 > 17 102 Ba 0.87927036155304 0.75000000000000 0.53967074427732 137.327 > 17 103 Ba 0.37072963844696 0.25000000000000 0.03967074427732 137.327 > 18 104 Ba 0.87072963844696 0.25000000000000 0.03967074427732 137.327 > 18 105 Ba 0.37072963844696 0.58333333333333 0.03967074427732 137.327 > 18 106 Ba 0.87072963844696 0.58333333333333 0.03967074427732 137.327 > 18 107 Ba 0.37072963844696 0.91666666666667 0.03967074427732 137.327 > 18 108 Ba 0.87072963844696 0.91666666666667 0.03967074427732 137.327 > 18 109 Ba 0.12927036155304 0.08333333333333 0.96032925572268 137.327 > 19 110 Ba 0.62927036155304 0.08333333333333 0.96032925572268 137.327 > 19 111 Ba 0.12927036155304 0.41666666666667 0.96032925572268 137.327 > 19 112 Ba 0.62927036155304 0.41666666666667 0.96032925572268 137.327 > 19 113 Ba 0.12927036155304 0.75000000000000 0.96032925572268 137.327 > 19 114 Ba 0.62927036155304 0.75000000000000 0.96032925572268 137.327 > 19 115 Ba 0.12072963844696 0.25000000000000 0.46032925572268 137.327 > 20 116 Ba 0.62072963844696 0.25000000000000 0.46032925572268 137.327 > 20 117 Ba 0.12072963844696 0.58333333333333 0.46032925572268 137.327 > 20 118 Ba 0.62072963844696 0.58333333333333 0.46032925572268 137.327 > 20 119 Ba 0.12072963844696 0.91666666666667 0.46032925572268 137.327 > 20 120 Ba 0.62072963844696 0.91666666666667 0.46032925572268 137.327 > 20 *121 Ba 0.21183879461346 0.08333333333333 0.21440943951008 137.327 > 21 122 Ba 0.71183879461346 0.08333333333333 0.21440943951008 137.327 > 21 123 Ba 0.21183879461346 0.41666666666667 0.21440943951008 137.327 > 21 124 Ba 0.71183879461346 0.41666666666667 0.21440943951008 137.327 > 21 125 Ba 0.21183879461346 0.75000000000000 0.21440943951008 137.327 > 21 126 Ba 0.71183879461346 0.75000000000000 0.21440943951008 137.327 > 21 127 Ba 0.28816120538654 0.25000000000000 0.78559056048992 137.327 > 22 128 Ba 0.78816120538654 0.25000000000000 0.78559056048992 137.327 > 22 129 Ba 0.28816120538654 0.58333333333333 0.78559056048992 137.327 > 22 130 Ba 0.78816120538654 0.58333333333333 0.78559056048992 137.327 > 22 131 Ba 0.28816120538654 0.91666666666667 0.78559056048992 137.327 > 22 132 Ba 0.78816120538654 0.91666666666667 0.78559056048992 137.327 > 22 133 Ba 0.46183879461346 0.08333333333333 0.28559056048992 137.327 > 23 134 Ba 0.96183879461346 0.08333333333333 0.28559056048992 137.327 > 23 135 Ba 0.46183879461346 0.41666666666667 0.28559056048992 137.327 > 23 136 Ba 0.96183879461346 0.41666666666667 0.28559056048992 137.327 > 23 137 Ba 0.46183879461346 0.75000000000000 0.28559056048992 137.327 > 23 138 Ba 0.96183879461346 0.75000000000000 0.28559056048992 137.327 > 23 139 Ba 0.03816120538654 0.25000000000000 0.71440943951008 137.327 > 24 140 Ba 0.53816120538654 0.25000000000000 0.71440943951008 137.327 > 24 141 Ba 0.03816120538654 0.58333333333333 0.71440943951008 137.327 > 24 142 Ba 0.53816120538654 0.58333333333333 0.71440943951008 137.327 > 24 143 Ba 0.03816120538654 0.91666666666667 0.71440943951008 137.327 > 24 144 Ba 0.53816120538654 0.91666666666667 0.71440943951008 137.327 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8456384 0.0000000 0.0000000 0.0000000 7.3262666 0.0000000 0.0000000 0.0000000 6.9752454 -------------------------- Born effective charges -------------------------- 1 Se -2.2026327 0.0000000 -0.2100884 0.0000000 -3.3801742 0.0000000 -0.1331386 0.0000000 -1.9873403 2 Se -2.2026327 0.0000000 -0.2100884 0.0000000 -3.3801742 0.0000000 -0.1331386 0.0000000 -1.9873403 3 Se -2.2026327 0.0000000 0.2100884 0.0000000 -3.3801742 0.0000000 0.1331386 0.0000000 -1.9873403 4 Se -2.2026327 0.0000000 0.2100884 0.0000000 -3.3801742 0.0000000 0.1331386 0.0000000 -1.9873403 5 Se -2.7349923 0.0000000 -0.0600899 0.0000000 -2.1876933 0.0000000 -0.0722626 0.0000000 -2.3748814 6 Se -2.7349923 0.0000000 -0.0600899 0.0000000 -2.1876933 0.0000000 -0.0722626 0.0000000 -2.3748814 7 Se -2.7349923 0.0000000 0.0600899 0.0000000 -2.1876933 0.0000000 0.0722626 0.0000000 -2.3748814 8 Se -2.3920389 0.0000000 0.0313688 0.0000000 -2.2911286 0.0000000 -0.1104200 0.0000000 -2.8207359 9 Se -2.3920389 0.0000000 -0.0313688 0.0000000 -2.2911286 0.0000000 0.1104200 0.0000000 -2.8207359 10 Se -2.3920389 0.0000000 -0.0313688 0.0000000 -2.2911286 0.0000000 0.1104200 0.0000000 -2.8207359 11 Se -2.3920389 0.0000000 0.0313688 0.0000000 -2.2911286 0.0000000 -0.1104200 0.0000000 -2.8207359 12 Se -2.7349923 0.0000000 0.0600899 0.0000000 -2.1876933 0.0000000 0.0722626 0.0000000 -2.3748814 13 Cd 1.8406262 0.0000000 0.0120049 0.0000000 2.4172534 0.0000000 -0.0213660 0.0000000 1.9028555 14 Cd 1.8406262 0.0000000 -0.0120049 0.0000000 2.4172534 0.0000000 0.0213660 0.0000000 1.9028555 15 Cd 1.8406262 0.0000000 0.0120049 0.0000000 2.4172534 0.0000000 -0.0213660 0.0000000 1.9028555 16 Cd 1.8406262 0.0000000 -0.0120049 0.0000000 2.4172534 0.0000000 0.0213660 0.0000000 1.9028555 17 Ba 2.9398690 0.0000000 -0.0381481 0.0000000 2.4608756 0.0000000 -0.1192451 0.0000000 3.0017696 18 Ba 2.9398690 0.0000000 0.0381481 0.0000000 2.4608756 0.0000000 0.1192451 0.0000000 3.0017696 19 Ba 2.9398690 0.0000000 0.0381481 0.0000000 2.4608756 0.0000000 0.1192451 0.0000000 3.0017696 20 Ba 2.9398690 0.0000000 -0.0381481 0.0000000 2.4608756 0.0000000 -0.1192451 0.0000000 3.0017696 21 Ba 2.5491687 0.0000000 0.3301918 0.0000000 2.9808672 0.0000000 0.4900212 0.0000000 2.2783325 22 Ba 2.5491687 0.0000000 0.3301918 0.0000000 2.9808672 0.0000000 0.4900212 0.0000000 2.2783325 23 Ba 2.5491687 0.0000000 -0.3301918 0.0000000 2.9808672 0.0000000 -0.4900212 0.0000000 2.2783325 24 Ba 2.5491687 0.0000000 -0.3301918 0.0000000 2.9808672 0.0000000 -0.4900212 0.0000000 2.2783325 ---------------------------------------------------------------------------- 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: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 19), data: (576, 31) @ (31, 19) |-- (76, 68), data: True |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.806 Solver_block: 200 / 400 - Time: 0.753 Solver_block: 300 / 400 - Time: 0.747 Solver_block: 400 / 400 - Time: 0.755 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.136 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 19), data: (576, 31) @ (31, 19) |-- (76, 68), data: True |-- (250, 239), data: True |-- (250, 238), 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 02:31:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:31:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.195850800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.479769150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.798042039999995 Atomic positions (fractional): 1 Se 0.98576007880428 0.25000000000000 0.09560053755522 78.960 2 Se 0.01423992119572 0.75000000000000 0.90439946244478 78.960 3 Se 0.48576007880428 0.25000000000000 0.40439946244478 78.960 4 Se 0.51423992119572 0.75000000000000 0.59560053755522 78.960 5 Se 0.11492772555453 0.25000000000000 0.57199471154701 78.960 6 Se 0.88507227444547 0.75000000000000 0.42800528845299 78.960 7 Se 0.61492772555453 0.25000000000000 0.92800528845299 78.960 8 Se 0.18891354531634 0.75000000000000 0.27798604968628 78.960 9 Se 0.31108645468366 0.25000000000000 0.77798604968628 78.960 10 Se 0.68891354531634 0.75000000000000 0.22201395031372 78.960 11 Se 0.81108645468366 0.25000000000000 0.72201395031372 78.960 12 Se 0.38507227444547 0.75000000000000 0.07199471154701 78.960 13 Cd 0.12537460831361 0.75000000000000 0.13352743861496 112.411 14 Cd 0.62537460831362 0.75000000000000 0.36647256138504 112.411 15 Cd 0.87462539168638 0.25000000000000 0.86647256138504 112.411 16 Cd 0.37462539168638 0.25000000000000 0.63352743861496 112.411 17 Ba 0.75854072310607 0.25000000000000 0.53967074427732 137.327 18 Ba 0.74145927689393 0.75000000000000 0.03967074427732 137.327 19 Ba 0.25854072310607 0.25000000000000 0.96032925572268 137.327 20 Ba 0.24145927689393 0.75000000000000 0.46032925572268 137.327 21 Ba 0.42367758922691 0.25000000000000 0.21440943951008 137.327 22 Ba 0.57632241077309 0.75000000000000 0.78559056048992 137.327 23 Ba 0.92367758922691 0.25000000000000 0.28559056048992 137.327 24 Ba 0.07632241077309 0.75000000000000 0.71440943951008 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.391701600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.439307450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.798042039999995 Atomic positions (fractional): 1 Se 0.49288003940214 0.08333333333333 0.09560053755522 78.960 > 1 2 Se 0.99288003940214 0.08333333333333 0.09560053755522 78.960 > 1 3 Se 0.49288003940214 0.41666666666667 0.09560053755522 78.960 > 1 4 Se 0.99288003940214 0.41666666666667 0.09560053755522 78.960 > 1 5 Se 0.49288003940214 0.75000000000000 0.09560053755522 78.960 > 1 6 Se 0.99288003940214 0.75000000000000 0.09560053755522 78.960 > 1 7 Se 0.00711996059786 0.25000000000000 0.90439946244478 78.960 > 7 8 Se 0.50711996059786 0.25000000000000 0.90439946244478 78.960 > 7 9 Se 0.00711996059786 0.58333333333333 0.90439946244478 78.960 > 7 10 Se 0.50711996059786 0.58333333333333 0.90439946244478 78.960 > 7 11 Se 0.00711996059786 0.91666666666667 0.90439946244478 78.960 > 7 12 Se 0.50711996059786 0.91666666666667 0.90439946244478 78.960 > 7 13 Se 0.24288003940214 0.08333333333333 0.40439946244478 78.960 > 13 14 Se 0.74288003940214 0.08333333333333 0.40439946244478 78.960 > 13 15 Se 0.24288003940214 0.41666666666667 0.40439946244478 78.960 > 13 16 Se 0.74288003940214 0.41666666666667 0.40439946244478 78.960 > 13 17 Se 0.24288003940214 0.75000000000000 0.40439946244478 78.960 > 13 18 Se 0.74288003940214 0.75000000000000 0.40439946244478 78.960 > 13 19 Se 0.25711996059786 0.25000000000000 0.59560053755522 78.960 > 19 20 Se 0.75711996059786 0.25000000000000 0.59560053755522 78.960 > 19 21 Se 0.25711996059786 0.58333333333333 0.59560053755522 78.960 > 19 22 Se 0.75711996059786 0.58333333333333 0.59560053755522 78.960 > 19 23 Se 0.25711996059786 0.91666666666667 0.59560053755522 78.960 > 19 24 Se 0.75711996059786 0.91666666666667 0.59560053755522 78.960 > 19 25 Se 0.05746386277727 0.08333333333333 0.57199471154701 78.960 > 25 26 Se 0.55746386277727 0.08333333333333 0.57199471154701 78.960 > 25 27 Se 0.05746386277727 0.41666666666667 0.57199471154701 78.960 > 25 28 Se 0.55746386277727 0.41666666666667 0.57199471154701 78.960 > 25 29 Se 0.05746386277727 0.75000000000000 0.57199471154701 78.960 > 25 30 Se 0.55746386277727 0.75000000000000 0.57199471154701 78.960 > 25 31 Se 0.44253613722273 0.25000000000000 0.42800528845299 78.960 > 31 32 Se 0.94253613722273 0.25000000000000 0.42800528845299 78.960 > 31 33 Se 0.44253613722273 0.58333333333333 0.42800528845299 78.960 > 31 34 Se 0.94253613722273 0.58333333333333 0.42800528845299 78.960 > 31 35 Se 0.44253613722273 0.91666666666667 0.42800528845299 78.960 > 31 36 Se 0.94253613722273 0.91666666666667 0.42800528845299 78.960 > 31 37 Se 0.30746386277727 0.08333333333333 0.92800528845299 78.960 > 37 38 Se 0.80746386277727 0.08333333333333 0.92800528845299 78.960 > 37 39 Se 0.30746386277727 0.41666666666667 0.92800528845299 78.960 > 37 40 Se 0.80746386277727 0.41666666666667 0.92800528845299 78.960 > 37 41 Se 0.30746386277727 0.75000000000000 0.92800528845299 78.960 > 37 42 Se 0.80746386277727 0.75000000000000 0.92800528845299 78.960 > 37 43 Se 0.09445677265817 0.25000000000000 0.27798604968628 78.960 > 43 44 Se 0.59445677265817 0.25000000000000 0.27798604968628 78.960 > 43 45 Se 0.09445677265817 0.58333333333333 0.27798604968628 78.960 > 43 46 Se 0.59445677265817 0.58333333333333 0.27798604968628 78.960 > 43 47 Se 0.09445677265817 0.91666666666667 0.27798604968628 78.960 > 43 48 Se 0.59445677265817 0.91666666666667 0.27798604968628 78.960 > 43 49 Se 0.15554322734183 0.08333333333333 0.77798604968628 78.960 > 49 50 Se 0.65554322734183 0.08333333333333 0.77798604968628 78.960 > 49 51 Se 0.15554322734183 0.41666666666667 0.77798604968628 78.960 > 49 52 Se 0.65554322734183 0.41666666666667 0.77798604968628 78.960 > 49 53 Se 0.15554322734183 0.75000000000000 0.77798604968628 78.960 > 49 54 Se 0.65554322734183 0.75000000000000 0.77798604968628 78.960 > 49 55 Se 0.34445677265817 0.25000000000000 0.22201395031372 78.960 > 55 56 Se 0.84445677265817 0.25000000000000 0.22201395031372 78.960 > 55 57 Se 0.34445677265817 0.58333333333333 0.22201395031372 78.960 > 55 58 Se 0.84445677265817 0.58333333333333 0.22201395031372 78.960 > 55 59 Se 0.34445677265817 0.91666666666667 0.22201395031372 78.960 > 55 60 Se 0.84445677265817 0.91666666666667 0.22201395031372 78.960 > 55 61 Se 0.40554322734183 0.08333333333333 0.72201395031372 78.960 > 61 62 Se 0.90554322734183 0.08333333333333 0.72201395031372 78.960 > 61 63 Se 0.40554322734183 0.41666666666667 0.72201395031372 78.960 > 61 64 Se 0.90554322734183 0.41666666666667 0.72201395031372 78.960 > 61 65 Se 0.40554322734183 0.75000000000000 0.72201395031372 78.960 > 61 66 Se 0.90554322734183 0.75000000000000 0.72201395031372 78.960 > 61 67 Se 0.19253613722273 0.25000000000000 0.07199471154701 78.960 > 67 68 Se 0.69253613722273 0.25000000000000 0.07199471154701 78.960 > 67 69 Se 0.19253613722273 0.58333333333333 0.07199471154701 78.960 > 67 70 Se 0.69253613722273 0.58333333333333 0.07199471154701 78.960 > 67 71 Se 0.19253613722273 0.91666666666667 0.07199471154701 78.960 > 67 72 Se 0.69253613722273 0.91666666666667 0.07199471154701 78.960 > 67 73 Cd 0.06268730415681 0.25000000000000 0.13352743861496 112.411 > 73 74 Cd 0.56268730415681 0.25000000000000 0.13352743861496 112.411 > 73 75 Cd 0.06268730415681 0.58333333333333 0.13352743861496 112.411 > 73 76 Cd 0.56268730415681 0.58333333333333 0.13352743861496 112.411 > 73 77 Cd 0.06268730415681 0.91666666666667 0.13352743861496 112.411 > 73 78 Cd 0.56268730415681 0.91666666666667 0.13352743861496 112.411 > 73 79 Cd 0.31268730415681 0.25000000000000 0.36647256138504 112.411 > 79 80 Cd 0.81268730415681 0.25000000000000 0.36647256138504 112.411 > 79 81 Cd 0.31268730415681 0.58333333333333 0.36647256138504 112.411 > 79 82 Cd 0.81268730415681 0.58333333333333 0.36647256138504 112.411 > 79 83 Cd 0.31268730415681 0.91666666666667 0.36647256138504 112.411 > 79 84 Cd 0.81268730415681 0.91666666666667 0.36647256138504 112.411 > 79 85 Cd 0.43731269584319 0.08333333333333 0.86647256138504 112.411 > 85 86 Cd 0.93731269584319 0.08333333333333 0.86647256138504 112.411 > 85 87 Cd 0.43731269584319 0.41666666666667 0.86647256138504 112.411 > 85 88 Cd 0.93731269584319 0.41666666666667 0.86647256138504 112.411 > 85 89 Cd 0.43731269584319 0.75000000000000 0.86647256138504 112.411 > 85 90 Cd 0.93731269584319 0.75000000000000 0.86647256138504 112.411 > 85 91 Cd 0.18731269584319 0.08333333333333 0.63352743861496 112.411 > 91 92 Cd 0.68731269584319 0.08333333333333 0.63352743861496 112.411 > 91 93 Cd 0.18731269584319 0.41666666666667 0.63352743861496 112.411 > 91 94 Cd 0.68731269584319 0.41666666666667 0.63352743861496 112.411 > 91 95 Cd 0.18731269584319 0.75000000000000 0.63352743861496 112.411 > 91 96 Cd 0.68731269584319 0.75000000000000 0.63352743861496 112.411 > 91 97 Ba 0.37927036155304 0.08333333333333 0.53967074427732 137.327 > 97 98 Ba 0.87927036155304 0.08333333333333 0.53967074427732 137.327 > 97 99 Ba 0.37927036155304 0.41666666666667 0.53967074427732 137.327 > 97 100 Ba 0.87927036155304 0.41666666666667 0.53967074427732 137.327 > 97 101 Ba 0.37927036155304 0.75000000000000 0.53967074427732 137.327 > 97 102 Ba 0.87927036155304 0.75000000000000 0.53967074427732 137.327 > 97 103 Ba 0.37072963844696 0.25000000000000 0.03967074427732 137.327 > 103 104 Ba 0.87072963844696 0.25000000000000 0.03967074427732 137.327 > 103 105 Ba 0.37072963844696 0.58333333333333 0.03967074427732 137.327 > 103 106 Ba 0.87072963844696 0.58333333333333 0.03967074427732 137.327 > 103 107 Ba 0.37072963844696 0.91666666666667 0.03967074427732 137.327 > 103 108 Ba 0.87072963844696 0.91666666666667 0.03967074427732 137.327 > 103 109 Ba 0.12927036155304 0.08333333333333 0.96032925572268 137.327 > 109 110 Ba 0.62927036155304 0.08333333333333 0.96032925572268 137.327 > 109 111 Ba 0.12927036155304 0.41666666666667 0.96032925572268 137.327 > 109 112 Ba 0.62927036155304 0.41666666666667 0.96032925572268 137.327 > 109 113 Ba 0.12927036155304 0.75000000000000 0.96032925572268 137.327 > 109 114 Ba 0.62927036155304 0.75000000000000 0.96032925572268 137.327 > 109 115 Ba 0.12072963844696 0.25000000000000 0.46032925572268 137.327 > 115 116 Ba 0.62072963844696 0.25000000000000 0.46032925572268 137.327 > 115 117 Ba 0.12072963844696 0.58333333333333 0.46032925572268 137.327 > 115 118 Ba 0.62072963844696 0.58333333333333 0.46032925572268 137.327 > 115 119 Ba 0.12072963844696 0.91666666666667 0.46032925572268 137.327 > 115 120 Ba 0.62072963844696 0.91666666666667 0.46032925572268 137.327 > 115 121 Ba 0.21183879461346 0.08333333333333 0.21440943951008 137.327 > 121 122 Ba 0.71183879461346 0.08333333333333 0.21440943951008 137.327 > 121 123 Ba 0.21183879461346 0.41666666666667 0.21440943951008 137.327 > 121 124 Ba 0.71183879461346 0.41666666666667 0.21440943951008 137.327 > 121 125 Ba 0.21183879461346 0.75000000000000 0.21440943951008 137.327 > 121 126 Ba 0.71183879461346 0.75000000000000 0.21440943951008 137.327 > 121 127 Ba 0.28816120538654 0.25000000000000 0.78559056048992 137.327 > 127 128 Ba 0.78816120538654 0.25000000000000 0.78559056048992 137.327 > 127 129 Ba 0.28816120538654 0.58333333333333 0.78559056048992 137.327 > 127 130 Ba 0.78816120538654 0.58333333333333 0.78559056048992 137.327 > 127 131 Ba 0.28816120538654 0.91666666666667 0.78559056048992 137.327 > 127 132 Ba 0.78816120538654 0.91666666666667 0.78559056048992 137.327 > 127 133 Ba 0.46183879461346 0.08333333333333 0.28559056048992 137.327 > 133 134 Ba 0.96183879461346 0.08333333333333 0.28559056048992 137.327 > 133 135 Ba 0.46183879461346 0.41666666666667 0.28559056048992 137.327 > 133 136 Ba 0.96183879461346 0.41666666666667 0.28559056048992 137.327 > 133 137 Ba 0.46183879461346 0.75000000000000 0.28559056048992 137.327 > 133 138 Ba 0.96183879461346 0.75000000000000 0.28559056048992 137.327 > 133 139 Ba 0.03816120538654 0.25000000000000 0.71440943951008 137.327 > 139 140 Ba 0.53816120538654 0.25000000000000 0.71440943951008 137.327 > 139 141 Ba 0.03816120538654 0.58333333333333 0.71440943951008 137.327 > 139 142 Ba 0.53816120538654 0.58333333333333 0.71440943951008 137.327 > 139 143 Ba 0.03816120538654 0.91666666666667 0.71440943951008 137.327 > 139 144 Ba 0.53816120538654 0.91666666666667 0.71440943951008 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8456384 0.0000000 0.0000000 0.0000000 7.3262666 0.0000000 0.0000000 0.0000000 6.9752454 -------------------------- Born effective charges -------------------------- 1 Se -2.2026327 0.0000000 -0.2100884 0.0000000 -3.3801742 0.0000000 -0.1331386 0.0000000 -1.9873403 2 Se -2.2026327 0.0000000 -0.2100884 0.0000000 -3.3801742 0.0000000 -0.1331386 0.0000000 -1.9873403 3 Se -2.2026327 0.0000000 0.2100884 0.0000000 -3.3801742 0.0000000 0.1331386 0.0000000 -1.9873403 4 Se -2.2026327 0.0000000 0.2100884 0.0000000 -3.3801742 0.0000000 0.1331386 0.0000000 -1.9873403 5 Se -2.7349923 0.0000000 -0.0600899 0.0000000 -2.1876933 0.0000000 -0.0722626 0.0000000 -2.3748814 6 Se -2.7349923 0.0000000 -0.0600899 0.0000000 -2.1876933 0.0000000 -0.0722626 0.0000000 -2.3748814 7 Se -2.7349923 0.0000000 0.0600899 0.0000000 -2.1876933 0.0000000 0.0722626 0.0000000 -2.3748814 8 Se -2.3920389 0.0000000 0.0313688 0.0000000 -2.2911286 0.0000000 -0.1104200 0.0000000 -2.8207359 9 Se -2.3920389 0.0000000 -0.0313688 0.0000000 -2.2911286 0.0000000 0.1104200 0.0000000 -2.8207359 10 Se -2.3920389 0.0000000 -0.0313688 0.0000000 -2.2911286 0.0000000 0.1104200 0.0000000 -2.8207359 11 Se -2.3920389 0.0000000 0.0313688 0.0000000 -2.2911286 0.0000000 -0.1104200 0.0000000 -2.8207359 12 Se -2.7349923 0.0000000 0.0600899 0.0000000 -2.1876933 0.0000000 0.0722626 0.0000000 -2.3748814 13 Cd 1.8406262 0.0000000 0.0120049 0.0000000 2.4172534 0.0000000 -0.0213660 0.0000000 1.9028555 14 Cd 1.8406262 0.0000000 -0.0120049 0.0000000 2.4172534 0.0000000 0.0213660 0.0000000 1.9028555 15 Cd 1.8406262 0.0000000 0.0120049 0.0000000 2.4172534 0.0000000 -0.0213660 0.0000000 1.9028555 16 Cd 1.8406262 0.0000000 -0.0120049 0.0000000 2.4172534 0.0000000 0.0213660 0.0000000 1.9028555 17 Ba 2.9398690 0.0000000 -0.0381481 0.0000000 2.4608756 0.0000000 -0.1192451 0.0000000 3.0017696 18 Ba 2.9398690 0.0000000 0.0381481 0.0000000 2.4608756 0.0000000 0.1192451 0.0000000 3.0017696 19 Ba 2.9398690 0.0000000 0.0381481 0.0000000 2.4608756 0.0000000 0.1192451 0.0000000 3.0017696 20 Ba 2.9398690 0.0000000 -0.0381481 0.0000000 2.4608756 0.0000000 -0.1192451 0.0000000 3.0017696 21 Ba 2.5491687 0.0000000 0.3301918 0.0000000 2.9808672 0.0000000 0.4900212 0.0000000 2.2783325 22 Ba 2.5491687 0.0000000 0.3301918 0.0000000 2.9808672 0.0000000 0.4900212 0.0000000 2.2783325 23 Ba 2.5491687 0.0000000 -0.3301918 0.0000000 2.9808672 0.0000000 -0.4900212 0.0000000 2.2783325 24 Ba 2.5491687 0.0000000 -0.3301918 0.0000000 2.9808672 0.0000000 -0.4900212 0.0000000 2.2783325 ---------------------------------------------------------------------------- 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[ 25, 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[ 43, 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[ 73, 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[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (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 02:31:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:31:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.195850800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.479769150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.798042039999995 Atomic positions (fractional): 1 Se 0.98576007880428 0.25000000000000 0.09560053755522 78.960 2 Se 0.01423992119572 0.75000000000000 0.90439946244478 78.960 3 Se 0.48576007880428 0.25000000000000 0.40439946244478 78.960 4 Se 0.51423992119572 0.75000000000000 0.59560053755522 78.960 5 Se 0.11492772555453 0.25000000000000 0.57199471154701 78.960 6 Se 0.88507227444547 0.75000000000000 0.42800528845299 78.960 7 Se 0.61492772555453 0.25000000000000 0.92800528845299 78.960 8 Se 0.18891354531634 0.75000000000000 0.27798604968628 78.960 9 Se 0.31108645468366 0.25000000000000 0.77798604968628 78.960 10 Se 0.68891354531634 0.75000000000000 0.22201395031372 78.960 11 Se 0.81108645468366 0.25000000000000 0.72201395031372 78.960 12 Se 0.38507227444547 0.75000000000000 0.07199471154701 78.960 13 Cd 0.12537460831361 0.75000000000000 0.13352743861496 112.411 14 Cd 0.62537460831362 0.75000000000000 0.36647256138504 112.411 15 Cd 0.87462539168638 0.25000000000000 0.86647256138504 112.411 16 Cd 0.37462539168638 0.25000000000000 0.63352743861496 112.411 17 Ba 0.75854072310607 0.25000000000000 0.53967074427732 137.327 18 Ba 0.74145927689393 0.75000000000000 0.03967074427732 137.327 19 Ba 0.25854072310607 0.25000000000000 0.96032925572268 137.327 20 Ba 0.24145927689393 0.75000000000000 0.46032925572268 137.327 21 Ba 0.42367758922691 0.25000000000000 0.21440943951008 137.327 22 Ba 0.57632241077309 0.75000000000000 0.78559056048992 137.327 23 Ba 0.92367758922691 0.25000000000000 0.28559056048992 137.327 24 Ba 0.07632241077309 0.75000000000000 0.71440943951008 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.391701600000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.439307450000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.798042039999995 Atomic positions (fractional): 1 Se 0.49288003940214 0.08333333333333 0.09560053755522 78.960 > 1 2 Se 0.99288003940214 0.08333333333333 0.09560053755522 78.960 > 1 3 Se 0.49288003940214 0.41666666666667 0.09560053755522 78.960 > 1 4 Se 0.99288003940214 0.41666666666667 0.09560053755522 78.960 > 1 5 Se 0.49288003940214 0.75000000000000 0.09560053755522 78.960 > 1 6 Se 0.99288003940214 0.75000000000000 0.09560053755522 78.960 > 1 7 Se 0.00711996059786 0.25000000000000 0.90439946244478 78.960 > 7 8 Se 0.50711996059786 0.25000000000000 0.90439946244478 78.960 > 7 9 Se 0.00711996059786 0.58333333333333 0.90439946244478 78.960 > 7 10 Se 0.50711996059786 0.58333333333333 0.90439946244478 78.960 > 7 11 Se 0.00711996059786 0.91666666666667 0.90439946244478 78.960 > 7 12 Se 0.50711996059786 0.91666666666667 0.90439946244478 78.960 > 7 13 Se 0.24288003940214 0.08333333333333 0.40439946244478 78.960 > 13 14 Se 0.74288003940214 0.08333333333333 0.40439946244478 78.960 > 13 15 Se 0.24288003940214 0.41666666666667 0.40439946244478 78.960 > 13 16 Se 0.74288003940214 0.41666666666667 0.40439946244478 78.960 > 13 17 Se 0.24288003940214 0.75000000000000 0.40439946244478 78.960 > 13 18 Se 0.74288003940214 0.75000000000000 0.40439946244478 78.960 > 13 19 Se 0.25711996059786 0.25000000000000 0.59560053755522 78.960 > 19 20 Se 0.75711996059786 0.25000000000000 0.59560053755522 78.960 > 19 21 Se 0.25711996059786 0.58333333333333 0.59560053755522 78.960 > 19 22 Se 0.75711996059786 0.58333333333333 0.59560053755522 78.960 > 19 23 Se 0.25711996059786 0.91666666666667 0.59560053755522 78.960 > 19 24 Se 0.75711996059786 0.91666666666667 0.59560053755522 78.960 > 19 25 Se 0.05746386277727 0.08333333333333 0.57199471154701 78.960 > 25 26 Se 0.55746386277727 0.08333333333333 0.57199471154701 78.960 > 25 27 Se 0.05746386277727 0.41666666666667 0.57199471154701 78.960 > 25 28 Se 0.55746386277727 0.41666666666667 0.57199471154701 78.960 > 25 29 Se 0.05746386277727 0.75000000000000 0.57199471154701 78.960 > 25 30 Se 0.55746386277727 0.75000000000000 0.57199471154701 78.960 > 25 31 Se 0.44253613722273 0.25000000000000 0.42800528845299 78.960 > 31 32 Se 0.94253613722273 0.25000000000000 0.42800528845299 78.960 > 31 33 Se 0.44253613722273 0.58333333333333 0.42800528845299 78.960 > 31 34 Se 0.94253613722273 0.58333333333333 0.42800528845299 78.960 > 31 35 Se 0.44253613722273 0.91666666666667 0.42800528845299 78.960 > 31 36 Se 0.94253613722273 0.91666666666667 0.42800528845299 78.960 > 31 37 Se 0.30746386277727 0.08333333333333 0.92800528845299 78.960 > 37 38 Se 0.80746386277727 0.08333333333333 0.92800528845299 78.960 > 37 39 Se 0.30746386277727 0.41666666666667 0.92800528845299 78.960 > 37 40 Se 0.80746386277727 0.41666666666667 0.92800528845299 78.960 > 37 41 Se 0.30746386277727 0.75000000000000 0.92800528845299 78.960 > 37 42 Se 0.80746386277727 0.75000000000000 0.92800528845299 78.960 > 37 43 Se 0.09445677265817 0.25000000000000 0.27798604968628 78.960 > 43 44 Se 0.59445677265817 0.25000000000000 0.27798604968628 78.960 > 43 45 Se 0.09445677265817 0.58333333333333 0.27798604968628 78.960 > 43 46 Se 0.59445677265817 0.58333333333333 0.27798604968628 78.960 > 43 47 Se 0.09445677265817 0.91666666666667 0.27798604968628 78.960 > 43 48 Se 0.59445677265817 0.91666666666667 0.27798604968628 78.960 > 43 49 Se 0.15554322734183 0.08333333333333 0.77798604968628 78.960 > 49 50 Se 0.65554322734183 0.08333333333333 0.77798604968628 78.960 > 49 51 Se 0.15554322734183 0.41666666666667 0.77798604968628 78.960 > 49 52 Se 0.65554322734183 0.41666666666667 0.77798604968628 78.960 > 49 53 Se 0.15554322734183 0.75000000000000 0.77798604968628 78.960 > 49 54 Se 0.65554322734183 0.75000000000000 0.77798604968628 78.960 > 49 55 Se 0.34445677265817 0.25000000000000 0.22201395031372 78.960 > 55 56 Se 0.84445677265817 0.25000000000000 0.22201395031372 78.960 > 55 57 Se 0.34445677265817 0.58333333333333 0.22201395031372 78.960 > 55 58 Se 0.84445677265817 0.58333333333333 0.22201395031372 78.960 > 55 59 Se 0.34445677265817 0.91666666666667 0.22201395031372 78.960 > 55 60 Se 0.84445677265817 0.91666666666667 0.22201395031372 78.960 > 55 61 Se 0.40554322734183 0.08333333333333 0.72201395031372 78.960 > 61 62 Se 0.90554322734183 0.08333333333333 0.72201395031372 78.960 > 61 63 Se 0.40554322734183 0.41666666666667 0.72201395031372 78.960 > 61 64 Se 0.90554322734183 0.41666666666667 0.72201395031372 78.960 > 61 65 Se 0.40554322734183 0.75000000000000 0.72201395031372 78.960 > 61 66 Se 0.90554322734183 0.75000000000000 0.72201395031372 78.960 > 61 67 Se 0.19253613722273 0.25000000000000 0.07199471154701 78.960 > 67 68 Se 0.69253613722273 0.25000000000000 0.07199471154701 78.960 > 67 69 Se 0.19253613722273 0.58333333333333 0.07199471154701 78.960 > 67 70 Se 0.69253613722273 0.58333333333333 0.07199471154701 78.960 > 67 71 Se 0.19253613722273 0.91666666666667 0.07199471154701 78.960 > 67 72 Se 0.69253613722273 0.91666666666667 0.07199471154701 78.960 > 67 73 Cd 0.06268730415681 0.25000000000000 0.13352743861496 112.411 > 73 74 Cd 0.56268730415681 0.25000000000000 0.13352743861496 112.411 > 73 75 Cd 0.06268730415681 0.58333333333333 0.13352743861496 112.411 > 73 76 Cd 0.56268730415681 0.58333333333333 0.13352743861496 112.411 > 73 77 Cd 0.06268730415681 0.91666666666667 0.13352743861496 112.411 > 73 78 Cd 0.56268730415681 0.91666666666667 0.13352743861496 112.411 > 73 79 Cd 0.31268730415681 0.25000000000000 0.36647256138504 112.411 > 79 80 Cd 0.81268730415681 0.25000000000000 0.36647256138504 112.411 > 79 81 Cd 0.31268730415681 0.58333333333333 0.36647256138504 112.411 > 79 82 Cd 0.81268730415681 0.58333333333333 0.36647256138504 112.411 > 79 83 Cd 0.31268730415681 0.91666666666667 0.36647256138504 112.411 > 79 84 Cd 0.81268730415681 0.91666666666667 0.36647256138504 112.411 > 79 85 Cd 0.43731269584319 0.08333333333333 0.86647256138504 112.411 > 85 86 Cd 0.93731269584319 0.08333333333333 0.86647256138504 112.411 > 85 87 Cd 0.43731269584319 0.41666666666667 0.86647256138504 112.411 > 85 88 Cd 0.93731269584319 0.41666666666667 0.86647256138504 112.411 > 85 89 Cd 0.43731269584319 0.75000000000000 0.86647256138504 112.411 > 85 90 Cd 0.93731269584319 0.75000000000000 0.86647256138504 112.411 > 85 91 Cd 0.18731269584319 0.08333333333333 0.63352743861496 112.411 > 91 92 Cd 0.68731269584319 0.08333333333333 0.63352743861496 112.411 > 91 93 Cd 0.18731269584319 0.41666666666667 0.63352743861496 112.411 > 91 94 Cd 0.68731269584319 0.41666666666667 0.63352743861496 112.411 > 91 95 Cd 0.18731269584319 0.75000000000000 0.63352743861496 112.411 > 91 96 Cd 0.68731269584319 0.75000000000000 0.63352743861496 112.411 > 91 97 Ba 0.37927036155304 0.08333333333333 0.53967074427732 137.327 > 97 98 Ba 0.87927036155304 0.08333333333333 0.53967074427732 137.327 > 97 99 Ba 0.37927036155304 0.41666666666667 0.53967074427732 137.327 > 97 100 Ba 0.87927036155304 0.41666666666667 0.53967074427732 137.327 > 97 101 Ba 0.37927036155304 0.75000000000000 0.53967074427732 137.327 > 97 102 Ba 0.87927036155304 0.75000000000000 0.53967074427732 137.327 > 97 103 Ba 0.37072963844696 0.25000000000000 0.03967074427732 137.327 > 103 104 Ba 0.87072963844696 0.25000000000000 0.03967074427732 137.327 > 103 105 Ba 0.37072963844696 0.58333333333333 0.03967074427732 137.327 > 103 106 Ba 0.87072963844696 0.58333333333333 0.03967074427732 137.327 > 103 107 Ba 0.37072963844696 0.91666666666667 0.03967074427732 137.327 > 103 108 Ba 0.87072963844696 0.91666666666667 0.03967074427732 137.327 > 103 109 Ba 0.12927036155304 0.08333333333333 0.96032925572268 137.327 > 109 110 Ba 0.62927036155304 0.08333333333333 0.96032925572268 137.327 > 109 111 Ba 0.12927036155304 0.41666666666667 0.96032925572268 137.327 > 109 112 Ba 0.62927036155304 0.41666666666667 0.96032925572268 137.327 > 109 113 Ba 0.12927036155304 0.75000000000000 0.96032925572268 137.327 > 109 114 Ba 0.62927036155304 0.75000000000000 0.96032925572268 137.327 > 109 115 Ba 0.12072963844696 0.25000000000000 0.46032925572268 137.327 > 115 116 Ba 0.62072963844696 0.25000000000000 0.46032925572268 137.327 > 115 117 Ba 0.12072963844696 0.58333333333333 0.46032925572268 137.327 > 115 118 Ba 0.62072963844696 0.58333333333333 0.46032925572268 137.327 > 115 119 Ba 0.12072963844696 0.91666666666667 0.46032925572268 137.327 > 115 120 Ba 0.62072963844696 0.91666666666667 0.46032925572268 137.327 > 115 121 Ba 0.21183879461346 0.08333333333333 0.21440943951008 137.327 > 121 122 Ba 0.71183879461346 0.08333333333333 0.21440943951008 137.327 > 121 123 Ba 0.21183879461346 0.41666666666667 0.21440943951008 137.327 > 121 124 Ba 0.71183879461346 0.41666666666667 0.21440943951008 137.327 > 121 125 Ba 0.21183879461346 0.75000000000000 0.21440943951008 137.327 > 121 126 Ba 0.71183879461346 0.75000000000000 0.21440943951008 137.327 > 121 127 Ba 0.28816120538654 0.25000000000000 0.78559056048992 137.327 > 127 128 Ba 0.78816120538654 0.25000000000000 0.78559056048992 137.327 > 127 129 Ba 0.28816120538654 0.58333333333333 0.78559056048992 137.327 > 127 130 Ba 0.78816120538654 0.58333333333333 0.78559056048992 137.327 > 127 131 Ba 0.28816120538654 0.91666666666667 0.78559056048992 137.327 > 127 132 Ba 0.78816120538654 0.91666666666667 0.78559056048992 137.327 > 127 133 Ba 0.46183879461346 0.08333333333333 0.28559056048992 137.327 > 133 134 Ba 0.96183879461346 0.08333333333333 0.28559056048992 137.327 > 133 135 Ba 0.46183879461346 0.41666666666667 0.28559056048992 137.327 > 133 136 Ba 0.96183879461346 0.41666666666667 0.28559056048992 137.327 > 133 137 Ba 0.46183879461346 0.75000000000000 0.28559056048992 137.327 > 133 138 Ba 0.96183879461346 0.75000000000000 0.28559056048992 137.327 > 133 139 Ba 0.03816120538654 0.25000000000000 0.71440943951008 137.327 > 139 140 Ba 0.53816120538654 0.25000000000000 0.71440943951008 137.327 > 139 141 Ba 0.03816120538654 0.58333333333333 0.71440943951008 137.327 > 139 142 Ba 0.53816120538654 0.58333333333333 0.71440943951008 137.327 > 139 143 Ba 0.03816120538654 0.91666666666667 0.71440943951008 137.327 > 139 144 Ba 0.53816120538654 0.91666666666667 0.71440943951008 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.8456384 0.0000000 0.0000000 0.0000000 7.3262666 0.0000000 0.0000000 0.0000000 6.9752454 -------------------------- Born effective charges -------------------------- 1 Se -2.2026327 0.0000000 -0.2100884 0.0000000 -3.3801742 0.0000000 -0.1331386 0.0000000 -1.9873403 2 Se -2.2026327 0.0000000 -0.2100884 0.0000000 -3.3801742 0.0000000 -0.1331386 0.0000000 -1.9873403 3 Se -2.2026327 0.0000000 0.2100884 0.0000000 -3.3801742 0.0000000 0.1331386 0.0000000 -1.9873403 4 Se -2.2026327 0.0000000 0.2100884 0.0000000 -3.3801742 0.0000000 0.1331386 0.0000000 -1.9873403 5 Se -2.7349923 0.0000000 -0.0600899 0.0000000 -2.1876933 0.0000000 -0.0722626 0.0000000 -2.3748814 6 Se -2.7349923 0.0000000 -0.0600899 0.0000000 -2.1876933 0.0000000 -0.0722626 0.0000000 -2.3748814 7 Se -2.7349923 0.0000000 0.0600899 0.0000000 -2.1876933 0.0000000 0.0722626 0.0000000 -2.3748814 8 Se -2.3920389 0.0000000 0.0313688 0.0000000 -2.2911286 0.0000000 -0.1104200 0.0000000 -2.8207359 9 Se -2.3920389 0.0000000 -0.0313688 0.0000000 -2.2911286 0.0000000 0.1104200 0.0000000 -2.8207359 10 Se -2.3920389 0.0000000 -0.0313688 0.0000000 -2.2911286 0.0000000 0.1104200 0.0000000 -2.8207359 11 Se -2.3920389 0.0000000 0.0313688 0.0000000 -2.2911286 0.0000000 -0.1104200 0.0000000 -2.8207359 12 Se -2.7349923 0.0000000 0.0600899 0.0000000 -2.1876933 0.0000000 0.0722626 0.0000000 -2.3748814 13 Cd 1.8406262 0.0000000 0.0120049 0.0000000 2.4172534 0.0000000 -0.0213660 0.0000000 1.9028555 14 Cd 1.8406262 0.0000000 -0.0120049 0.0000000 2.4172534 0.0000000 0.0213660 0.0000000 1.9028555 15 Cd 1.8406262 0.0000000 0.0120049 0.0000000 2.4172534 0.0000000 -0.0213660 0.0000000 1.9028555 16 Cd 1.8406262 0.0000000 -0.0120049 0.0000000 2.4172534 0.0000000 0.0213660 0.0000000 1.9028555 17 Ba 2.9398690 0.0000000 -0.0381481 0.0000000 2.4608756 0.0000000 -0.1192451 0.0000000 3.0017696 18 Ba 2.9398690 0.0000000 0.0381481 0.0000000 2.4608756 0.0000000 0.1192451 0.0000000 3.0017696 19 Ba 2.9398690 0.0000000 0.0381481 0.0000000 2.4608756 0.0000000 0.1192451 0.0000000 3.0017696 20 Ba 2.9398690 0.0000000 -0.0381481 0.0000000 2.4608756 0.0000000 -0.1192451 0.0000000 3.0017696 21 Ba 2.5491687 0.0000000 0.3301918 0.0000000 2.9808672 0.0000000 0.4900212 0.0000000 2.2783325 22 Ba 2.5491687 0.0000000 0.3301918 0.0000000 2.9808672 0.0000000 0.4900212 0.0000000 2.2783325 23 Ba 2.5491687 0.0000000 -0.3301918 0.0000000 2.9808672 0.0000000 -0.4900212 0.0000000 2.2783325 24 Ba 2.5491687 0.0000000 -0.3301918 0.0000000 2.9808672 0.0000000 -0.4900212 0.0000000 2.2783325 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (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 ... [ 5 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 293, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.429 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 4.997 ( 0.000 0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.556 ( 0.000 0.000 0.000) 0.000 5.585 ( 0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 5.978 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 19.061 0.000 0.000) 19.061 0.463 ( 20.295 0.000 0.000) 20.295 0.700 ( 31.264 0.000 0.000) 31.264 1.012 ( 3.175 0.000 0.000) 3.175 1.039 ( -0.913 0.000 0.000) 0.913 1.042 ( 10.709 0.000 0.000) 10.709 1.166 ( 8.684 0.000 0.000) 8.684 1.480 ( -7.960 0.000 0.000) 7.960 1.512 ( -9.356 0.000 0.000) 9.356 1.513 ( -2.099 0.000 0.000) 2.099 1.522 ( -1.089 0.000 0.000) 1.089 1.552 ( 3.126 0.000 0.000) 3.126 1.657 ( 4.736 0.000 0.000) 4.736 1.669 ( 5.145 0.000 0.000) 5.145 1.753 ( 11.525 0.000 0.000) 11.525 1.798 ( -5.434 0.000 0.000) 5.434 1.839 ( 4.059 0.000 0.000) 4.059 1.913 ( -2.285 0.000 0.000) 2.285 1.996 ( -0.007 0.000 0.000) 0.007 2.012 ( -1.600 0.000 0.000) 1.600 2.071 ( 7.751 0.000 0.000) 7.751 2.075 ( 0.798 0.000 0.000) 0.798 2.151 ( -1.833 0.000 0.000) 1.833 2.166 ( 6.567 0.000 0.000) 6.567 2.172 ( -8.056 0.000 0.000) 8.056 2.263 ( -4.431 0.000 0.000) 4.431 2.277 ( -5.456 0.000 0.000) 5.456 2.339 ( -0.573 0.000 0.000) 0.573 2.340 ( -0.645 0.000 0.000) 0.645 2.419 ( -0.651 0.000 0.000) 0.651 2.473 ( -1.361 0.000 0.000) 1.361 2.489 ( -5.008 0.000 0.000) 5.008 2.552 ( -2.127 0.000 0.000) 2.127 2.655 ( 1.014 0.000 0.000) 1.014 2.739 ( -8.251 0.000 0.000) 8.251 2.915 ( -0.982 0.000 0.000) 0.982 2.920 ( 3.423 0.000 0.000) 3.423 2.923 ( 3.541 0.000 0.000) 3.541 2.949 ( -6.060 0.000 0.000) 6.060 3.009 ( -10.835 0.000 0.000) 10.835 3.057 ( -0.550 0.000 0.000) 0.550 3.067 ( -0.289 0.000 0.000) 0.289 3.103 ( 0.499 0.000 0.000) 0.499 3.208 ( -1.039 0.000 0.000) 1.039 3.344 ( 0.189 0.000 0.000) 0.189 3.380 ( -0.570 0.000 0.000) 0.570 3.396 ( 0.667 0.000 0.000) 0.667 3.428 ( 0.084 0.000 0.000) 0.084 3.467 ( -0.083 0.000 0.000) 0.083 3.537 ( 0.712 0.000 0.000) 0.712 3.668 ( -2.086 0.000 0.000) 2.086 3.773 ( -3.304 0.000 0.000) 3.304 4.002 ( 3.029 0.000 0.000) 3.029 4.060 ( 1.685 0.000 0.000) 1.685 4.101 ( 2.551 0.000 0.000) 2.551 4.345 ( -3.447 0.000 0.000) 3.447 4.574 ( 1.488 0.000 0.000) 1.488 4.576 ( 1.658 0.000 0.000) 1.658 4.643 ( 4.260 0.000 0.000) 4.260 4.819 ( -0.731 0.000 0.000) 0.731 4.990 ( 0.070 0.000 0.000) 0.070 4.997 ( -0.076 0.000 0.000) 0.076 5.105 ( 0.075 0.000 0.000) 0.075 5.110 ( -0.040 0.000 0.000) 0.040 5.211 ( 1.498 0.000 0.000) 1.498 5.248 ( 1.102 0.000 0.000) 1.102 5.248 ( 0.574 0.000 0.000) 0.574 5.454 ( -5.169 0.000 0.000) 5.169 5.679 ( 4.497 0.000 0.000) 4.497 5.719 ( 4.108 0.000 0.000) 4.108 5.845 ( -0.432 0.000 0.000) 0.432 5.964 ( -1.378 0.000 0.000) 1.378 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 17.565 0.000 0.000) 17.565 0.855 ( 14.781 0.000 0.000) 14.781 1.048 ( -2.135 0.000 0.000) 2.135 1.101 ( 6.347 0.000 0.000) 6.347 1.167 ( -11.856 0.000 0.000) 11.856 1.265 ( -3.868 0.000 0.000) 3.868 1.317 ( 16.547 0.000 0.000) 16.547 1.372 ( 7.411 0.000 0.000) 7.411 1.403 ( 13.206 0.000 0.000) 13.206 1.445 ( -3.119 0.000 0.000) 3.119 1.510 ( 1.993 0.000 0.000) 1.993 1.536 ( -5.532 0.000 0.000) 5.532 1.654 ( -7.707 0.000 0.000) 7.707 1.788 ( 7.033 0.000 0.000) 7.033 1.812 ( -11.368 0.000 0.000) 11.368 1.843 ( 8.199 0.000 0.000) 8.199 1.928 ( 0.215 0.000 0.000) 0.215 1.949 ( -6.536 0.000 0.000) 6.536 1.958 ( 4.963 0.000 0.000) 4.963 1.992 ( -0.017 0.000 0.000) 0.017 2.016 ( -3.082 0.000 0.000) 3.082 2.066 ( -5.121 0.000 0.000) 5.121 2.096 ( 1.512 0.000 0.000) 1.512 2.158 ( -4.309 0.000 0.000) 4.309 2.167 ( 2.234 0.000 0.000) 2.234 2.202 ( 3.357 0.000 0.000) 3.357 2.285 ( 2.925 0.000 0.000) 2.925 2.290 ( -6.168 0.000 0.000) 6.168 2.356 ( 1.429 0.000 0.000) 1.429 2.380 ( -0.413 0.000 0.000) 0.413 2.421 ( 1.269 0.000 0.000) 1.269 2.483 ( -1.624 0.000 0.000) 1.624 2.515 ( 2.025 0.000 0.000) 2.025 2.602 ( -4.871 0.000 0.000) 4.871 2.658 ( 0.609 0.000 0.000) 0.609 2.779 ( -9.334 0.000 0.000) 9.334 2.842 ( -2.054 0.000 0.000) 2.054 2.867 ( -3.101 0.000 0.000) 3.101 2.991 ( 2.794 0.000 0.000) 2.794 3.001 ( 3.096 0.000 0.000) 3.096 3.037 ( -1.409 0.000 0.000) 1.409 3.049 ( -1.414 0.000 0.000) 1.414 3.110 ( 0.935 0.000 0.000) 0.935 3.155 ( -2.875 0.000 0.000) 2.875 3.352 ( 0.534 0.000 0.000) 0.534 3.366 ( -0.710 0.000 0.000) 0.710 3.413 ( 0.772 0.000 0.000) 0.772 3.426 ( -0.355 0.000 0.000) 0.355 3.472 ( 0.668 0.000 0.000) 0.668 3.503 ( -2.252 0.000 0.000) 2.252 3.659 ( 0.994 0.000 0.000) 0.994 3.703 ( -2.913 0.000 0.000) 2.913 4.060 ( 2.091 0.000 0.000) 2.091 4.084 ( 0.043 0.000 0.000) 0.043 4.176 ( 4.013 0.000 0.000) 4.013 4.263 ( -3.898 0.000 0.000) 3.898 4.602 ( 0.879 0.000 0.000) 0.879 4.604 ( 0.717 0.000 0.000) 0.717 4.741 ( 3.889 0.000 0.000) 3.889 4.798 ( -1.477 0.000 0.000) 1.477 4.992 ( 0.114 0.000 0.000) 0.114 4.994 ( -0.118 0.000 0.000) 0.118 5.107 ( 0.104 0.000 0.000) 0.104 5.109 ( -0.083 0.000 0.000) 0.083 5.247 ( 1.251 0.000 0.000) 1.251 5.257 ( 0.118 0.000 0.000) 0.118 5.281 ( 2.246 0.000 0.000) 2.246 5.352 ( -4.114 0.000 0.000) 4.114 5.764 ( 3.176 0.000 0.000) 3.176 5.804 ( 1.133 0.000 0.000) 1.133 5.840 ( 1.868 0.000 0.000) 1.868 5.914 ( -3.192 0.000 0.000) 3.192 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.000 18.761 0.000) 18.761 0.437 ( 0.000 21.295 0.000) 21.295 0.694 ( 0.000 33.242 0.000) 33.242 0.969 ( 0.000 1.373 0.000) 1.373 1.008 ( 0.000 9.378 0.000) 9.378 1.085 ( 0.000 0.853 0.000) 0.853 1.168 ( 0.000 9.224 0.000) 9.224 1.534 ( 0.000 2.301 0.000) 2.301 1.541 ( 0.000 3.528 0.000) 3.528 1.554 ( 0.000 -0.819 0.000) 0.819 1.642 ( 0.000 0.144 0.000) 0.144 1.662 ( 0.000 11.090 0.000) 11.090 1.666 ( 0.000 10.922 0.000) 10.922 1.707 ( 0.000 10.749 0.000) 10.749 1.745 ( 0.000 3.789 0.000) 3.789 1.870 ( 0.000 0.117 0.000) 0.117 1.882 ( 0.000 1.369 0.000) 1.369 1.929 ( 0.000 -0.712 0.000) 0.712 1.937 ( 0.000 5.441 0.000) 5.441 1.995 ( 0.000 0.248 0.000) 0.248 2.073 ( 0.000 3.892 0.000) 3.892 2.130 ( 0.000 6.521 0.000) 6.521 2.142 ( 0.000 4.954 0.000) 4.954 2.162 ( 0.000 0.294 0.000) 0.294 2.278 ( 0.000 -1.364 0.000) 1.364 2.289 ( 0.000 -2.306 0.000) 2.306 2.328 ( 0.000 -1.132 0.000) 1.132 2.351 ( 0.000 1.963 0.000) 1.963 2.370 ( 0.000 0.629 0.000) 0.629 2.421 ( 0.000 -0.184 0.000) 0.184 2.483 ( 0.000 -0.752 0.000) 0.752 2.509 ( 0.000 -2.017 0.000) 2.017 2.550 ( 0.000 -1.940 0.000) 1.940 2.630 ( 0.000 0.012 0.000) 0.012 2.726 ( 0.000 -4.843 0.000) 4.843 2.794 ( 0.000 -2.133 0.000) 2.133 2.857 ( 0.000 -1.251 0.000) 1.251 2.946 ( 0.000 0.391 0.000) 0.391 2.958 ( 0.000 3.605 0.000) 3.605 3.024 ( 0.000 -4.415 0.000) 4.415 3.175 ( 0.000 5.960 0.000) 5.960 3.182 ( 0.000 0.670 0.000) 0.670 3.184 ( 0.000 0.674 0.000) 0.674 3.189 ( 0.000 8.639 0.000) 8.639 3.387 ( 0.000 3.143 0.000) 3.143 3.416 ( 0.000 1.902 0.000) 1.902 3.433 ( 0.000 0.078 0.000) 0.078 3.462 ( 0.000 -0.675 0.000) 0.675 3.473 ( 0.000 3.631 0.000) 3.631 3.486 ( 0.000 -0.373 0.000) 0.373 3.666 ( 0.000 -2.727 0.000) 2.727 3.800 ( 0.000 -2.166 0.000) 2.166 4.012 ( 0.000 -2.631 0.000) 2.631 4.041 ( 0.000 -2.826 0.000) 2.826 4.050 ( 0.000 0.356 0.000) 0.356 4.316 ( 0.000 -5.880 0.000) 5.880 4.526 ( 0.000 -2.030 0.000) 2.030 4.554 ( 0.000 0.281 0.000) 0.281 4.569 ( 0.000 -2.445 0.000) 2.445 4.585 ( 0.000 -1.965 0.000) 1.965 5.061 ( 0.000 5.175 0.000) 5.175 5.065 ( 0.000 -0.850 0.000) 0.850 5.143 ( 0.000 2.853 0.000) 2.853 5.188 ( 0.000 -0.544 0.000) 0.544 5.221 ( 0.000 7.446 0.000) 7.446 5.237 ( 0.000 -0.243 0.000) 0.243 5.458 ( 0.000 -1.505 0.000) 1.505 5.534 ( 0.000 -2.127 0.000) 2.127 5.564 ( 0.000 -1.998 0.000) 1.998 5.641 ( 0.000 -2.588 0.000) 2.588 5.823 ( 0.000 -0.805 0.000) 0.805 5.935 ( 0.000 -3.850 0.000) 3.850 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.09 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 12.037 10.146 0.000) 15.742 0.551 ( 12.902 11.288 0.000) 17.143 0.981 ( 3.112 2.736 0.000) 4.144 1.018 ( 15.711 14.310 0.000) 21.251 1.056 ( 9.974 11.191 0.000) 14.991 1.176 ( 5.970 6.279 0.000) 8.665 1.305 ( 9.457 10.442 0.000) 14.088 1.460 ( -8.360 -0.496 0.000) 8.375 1.535 ( -3.360 2.570 0.000) 4.230 1.549 ( -4.348 3.959 0.000) 5.880 1.596 ( -3.113 3.254 0.000) 4.503 1.636 ( 1.719 6.329 0.000) 6.558 1.671 ( 1.813 5.802 0.000) 6.079 1.764 ( 3.653 5.592 0.000) 6.679 1.775 ( -2.049 1.376 0.000) 2.468 1.847 ( 5.416 5.559 0.000) 7.761 1.852 ( 2.581 2.833 0.000) 3.832 1.897 ( -2.436 -0.744 0.000) 2.547 2.009 ( 2.098 0.946 0.000) 2.301 2.015 ( 0.307 2.157 0.000) 2.179 2.107 ( 1.547 4.500 0.000) 4.759 2.138 ( -2.978 -0.035 0.000) 2.978 2.169 ( 2.267 5.364 0.000) 5.823 2.193 ( -3.869 -0.379 0.000) 3.887 2.224 ( 7.405 6.016 0.000) 9.541 2.282 ( -5.353 1.388 0.000) 5.530 2.293 ( -2.158 2.484 0.000) 3.290 2.324 ( 0.169 -0.954 0.000) 0.969 2.336 ( -1.350 -0.279 0.000) 1.379 2.414 ( -0.637 -0.003 0.000) 0.637 2.449 ( -1.067 -1.314 0.000) 1.692 2.493 ( -2.500 0.082 0.000) 2.501 2.516 ( -2.266 -2.706 0.000) 3.529 2.639 ( 0.706 -1.321 0.000) 1.498 2.763 ( -6.583 2.378 0.000) 6.999 2.821 ( 0.897 -6.032 0.000) 6.098 2.839 ( -1.454 -3.757 0.000) 4.029 2.925 ( 1.545 -0.136 0.000) 1.551 2.971 ( 0.367 1.832 0.000) 1.868 3.006 ( 0.336 -3.365 0.000) 3.382 3.066 ( -5.614 5.032 0.000) 7.539 3.150 ( -1.381 6.426 0.000) 6.573 3.199 ( -0.453 7.396 0.000) 7.410 3.200 ( -0.823 -0.189 0.000) 0.844 3.378 ( -0.058 2.243 0.000) 2.244 3.432 ( -0.403 1.951 0.000) 1.993 3.434 ( 0.905 3.040 0.000) 3.172 3.454 ( -0.461 -1.163 0.000) 1.251 3.484 ( 0.468 3.815 0.000) 3.843 3.526 ( 1.532 -0.842 0.000) 1.748 3.627 ( -2.431 -2.704 0.000) 3.636 3.783 ( -3.316 -0.247 0.000) 3.325 3.980 ( -0.894 -0.938 0.000) 1.296 4.028 ( 1.278 -2.965 0.000) 3.228 4.069 ( 2.409 -2.991 0.000) 3.841 4.287 ( -2.769 -5.375 0.000) 6.046 4.551 ( 1.454 -2.062 0.000) 2.523 4.568 ( 0.968 -0.540 0.000) 1.109 4.606 ( 3.502 -3.349 0.000) 4.846 4.669 ( 4.228 -6.378 0.000) 7.652 5.060 ( -0.079 5.195 0.000) 5.195 5.065 ( 0.058 1.003 0.000) 1.005 5.146 ( 0.198 3.083 0.000) 3.090 5.187 ( -0.684 3.974 0.000) 4.033 5.220 ( 0.722 2.105 0.000) 2.226 5.239 ( 0.144 -0.786 0.000) 0.800 5.328 ( -5.908 4.533 0.000) 7.446 5.436 ( -5.028 -1.666 0.000) 5.297 5.652 ( 4.291 -2.489 0.000) 4.960 5.693 ( 4.034 -2.500 0.000) 4.745 5.816 ( -0.539 -2.029 0.000) 2.099 5.923 ( -1.241 -3.737 0.000) 3.937 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.09 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 18.383 0.218 0.000) 18.384 0.861 ( 14.656 4.569 0.000) 15.352 1.106 ( 5.422 5.854 0.000) 7.979 1.147 ( -7.529 0.713 0.000) 7.563 1.224 ( -6.031 8.161 0.000) 10.148 1.278 ( 7.259 -1.810 0.000) 7.482 1.331 ( -7.045 4.618 0.000) 8.424 1.398 ( -0.465 -1.880 0.000) 1.937 1.419 ( 3.620 10.102 0.000) 10.731 1.508 ( -8.405 -2.059 0.000) 8.654 1.580 ( 6.299 6.555 0.000) 9.091 1.645 ( 9.379 13.407 0.000) 16.362 1.679 ( -4.881 2.327 0.000) 5.407 1.806 ( 7.234 1.398 0.000) 7.368 1.853 ( -1.841 3.182 0.000) 3.676 1.900 ( 6.436 4.886 0.000) 8.081 1.955 ( -2.524 2.781 0.000) 3.756 1.955 ( 4.943 2.236 0.000) 5.426 1.988 ( -2.620 1.574 0.000) 3.057 2.026 ( -5.778 2.266 0.000) 6.207 2.029 ( 1.000 2.747 0.000) 2.923 2.122 ( -5.357 6.352 0.000) 8.309 2.142 ( 1.319 3.567 0.000) 3.803 2.166 ( -1.964 0.455 0.000) 2.016 2.186 ( 1.008 1.808 0.000) 2.070 2.241 ( -1.533 2.573 0.000) 2.995 2.338 ( 2.700 2.028 0.000) 3.377 2.350 ( 1.336 3.024 0.000) 3.305 2.370 ( 1.018 3.200 0.000) 3.358 2.386 ( -2.714 1.943 0.000) 3.338 2.412 ( -0.564 0.426 0.000) 0.707 2.467 ( -1.664 -0.686 0.000) 1.799 2.506 ( 5.282 0.319 0.000) 5.292 2.610 ( -5.364 1.304 0.000) 5.520 2.638 ( 0.901 -1.550 0.000) 1.793 2.780 ( -1.165 -3.715 0.000) 3.893 2.780 ( -7.106 -1.852 0.000) 7.344 2.815 ( -5.284 -0.838 0.000) 5.350 3.022 ( 3.019 1.453 0.000) 3.350 3.042 ( 1.494 -0.792 0.000) 1.691 3.074 ( 3.033 6.051 0.000) 6.769 3.119 ( -1.400 5.677 0.000) 5.847 3.162 ( -1.870 1.222 0.000) 2.234 3.166 ( -2.099 5.939 0.000) 6.299 3.390 ( 1.026 2.527 0.000) 2.727 3.415 ( -1.127 3.470 0.000) 3.648 3.449 ( 0.324 -1.594 0.000) 1.627 3.452 ( 0.539 2.100 0.000) 2.168 3.486 ( -0.173 4.225 0.000) 4.228 3.503 ( -2.175 1.575 0.000) 2.686 3.621 ( 1.663 -3.060 0.000) 3.483 3.686 ( -4.230 -1.012 0.000) 4.349 4.013 ( 2.196 -3.929 0.000) 4.501 4.043 ( -0.303 -3.691 0.000) 3.704 4.138 ( 3.611 -3.680 0.000) 5.155 4.216 ( -3.487 -4.515 0.000) 5.704 4.577 ( 0.870 -2.168 0.000) 2.336 4.584 ( 0.316 -1.699 0.000) 1.728 4.688 ( 3.103 -4.639 0.000) 5.581 4.719 ( 0.380 -5.799 0.000) 5.811 5.060 ( 0.143 5.319 0.000) 5.321 5.065 ( -0.171 4.391 0.000) 4.394 5.152 ( 0.407 3.643 0.000) 3.666 5.165 ( -0.882 4.645 0.000) 4.728 5.242 ( 0.159 -1.294 0.000) 1.303 5.249 ( 0.177 0.462 0.000) 0.495 5.268 ( 1.131 -0.937 0.000) 1.469 5.336 ( -4.053 -1.463 0.000) 4.309 5.734 ( 3.068 -2.756 0.000) 4.124 5.773 ( 0.965 -2.776 0.000) 2.939 5.810 ( 1.710 -2.714 0.000) 3.208 5.878 ( -2.913 -3.351 0.000) 4.441 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 17.997 0.000) 17.997 0.856 ( 0.000 19.723 0.000) 19.723 1.063 ( 0.000 7.795 0.000) 7.795 1.134 ( 0.000 4.050 0.000) 4.050 1.200 ( 0.000 13.252 0.000) 13.252 1.369 ( 0.000 26.570 0.000) 26.570 1.383 ( 0.000 10.938 0.000) 10.938 1.569 ( 0.000 2.105 0.000) 2.105 1.584 ( 0.000 3.287 0.000) 3.287 1.649 ( 0.000 6.948 0.000) 6.948 1.685 ( 0.000 6.001 0.000) 6.001 1.793 ( 0.000 1.882 0.000) 1.882 1.813 ( 0.000 2.572 0.000) 2.572 1.846 ( 0.000 0.031 0.000) 0.031 1.901 ( 0.000 6.970 0.000) 6.970 1.902 ( 0.000 0.304 0.000) 0.304 1.985 ( 0.000 -1.301 0.000) 1.301 2.005 ( 0.000 13.575 0.000) 13.575 2.035 ( 0.000 10.855 0.000) 10.855 2.088 ( 0.000 8.072 0.000) 8.072 2.131 ( 0.000 1.527 0.000) 1.527 2.193 ( 0.000 0.826 0.000) 0.826 2.219 ( 0.000 -4.517 0.000) 4.517 2.236 ( 0.000 0.340 0.000) 0.340 2.267 ( 0.000 6.188 0.000) 6.188 2.278 ( 0.000 6.933 0.000) 6.933 2.350 ( 0.000 5.438 0.000) 5.438 2.350 ( 0.000 -2.270 0.000) 2.270 2.393 ( 0.000 0.993 0.000) 0.993 2.445 ( 0.000 2.035 0.000) 2.035 2.480 ( 0.000 0.660 0.000) 0.660 2.500 ( 0.000 3.270 0.000) 3.270 2.507 ( 0.000 -2.038 0.000) 2.038 2.657 ( 0.000 3.200 0.000) 3.200 2.664 ( 0.000 -0.813 0.000) 0.813 2.773 ( 0.000 -0.600 0.000) 0.600 2.835 ( 0.000 -0.200 0.000) 0.200 2.904 ( 0.000 -7.121 0.000) 7.121 2.939 ( 0.000 -0.869 0.000) 0.869 3.001 ( 0.000 0.938 0.000) 0.938 3.223 ( 0.000 3.041 0.000) 3.041 3.228 ( 0.000 3.375 0.000) 3.375 3.314 ( 0.000 6.851 0.000) 6.851 3.349 ( 0.000 5.529 0.000) 5.529 3.400 ( 0.000 -2.487 0.000) 2.487 3.408 ( 0.000 -2.209 0.000) 2.209 3.441 ( 0.000 -1.309 0.000) 1.309 3.444 ( 0.000 2.118 0.000) 2.118 3.528 ( 0.000 3.715 0.000) 3.715 3.548 ( 0.000 3.066 0.000) 3.066 3.660 ( 0.000 2.691 0.000) 2.691 3.743 ( 0.000 -3.246 0.000) 3.246 3.943 ( 0.000 -3.822 0.000) 3.822 3.965 ( 0.000 -4.323 0.000) 4.323 4.058 ( 0.000 0.468 0.000) 0.468 4.178 ( 0.000 -6.849 0.000) 6.849 4.484 ( 0.000 -1.515 0.000) 1.515 4.512 ( 0.000 -2.737 0.000) 2.737 4.552 ( 0.000 -1.236 0.000) 1.236 4.562 ( 0.000 0.474 0.000) 0.474 5.053 ( 0.000 -0.356 0.000) 0.356 5.159 ( 0.000 3.680 0.000) 3.680 5.173 ( 0.000 -0.892 0.000) 0.892 5.203 ( 0.000 2.212 0.000) 2.212 5.235 ( 0.000 0.317 0.000) 0.317 5.362 ( 0.000 5.562 0.000) 5.562 5.421 ( 0.000 -1.749 0.000) 1.749 5.479 ( 0.000 -2.935 0.000) 2.935 5.509 ( 0.000 -3.329 0.000) 3.329 5.570 ( 0.000 -4.236 0.000) 4.236 5.794 ( 0.000 -2.093 0.000) 2.093 5.838 ( 0.000 -5.381 0.000) 5.381 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.18 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.771 18.577 0.000) 18.593 0.825 ( 6.115 14.796 0.000) 16.009 1.120 ( 5.727 9.995 0.000) 11.519 1.173 ( -0.147 9.423 0.000) 9.424 1.253 ( 8.742 2.078 0.000) 8.986 1.416 ( 2.302 11.044 0.000) 11.281 1.497 ( -2.875 5.840 0.000) 6.510 1.579 ( 9.938 13.786 0.000) 16.995 1.591 ( -0.915 2.817 0.000) 2.962 1.633 ( -3.624 5.495 0.000) 6.583 1.646 ( -13.420 0.862 0.000) 13.448 1.748 ( 5.913 8.695 0.000) 10.514 1.795 ( -5.198 -0.453 0.000) 5.218 1.826 ( 2.837 5.036 0.000) 5.780 1.856 ( 4.499 4.833 0.000) 6.603 1.894 ( -0.411 2.292 0.000) 2.328 2.000 ( -1.186 9.109 0.000) 9.186 2.010 ( 0.562 6.656 0.000) 6.680 2.077 ( 1.161 1.748 0.000) 2.099 2.088 ( 0.787 5.436 0.000) 5.493 2.149 ( -0.899 0.929 0.000) 1.293 2.182 ( -0.989 2.353 0.000) 2.552 2.187 ( 2.596 3.787 0.000) 4.591 2.265 ( -0.945 4.193 0.000) 4.299 2.296 ( 0.262 0.401 0.000) 0.479 2.320 ( 1.728 1.131 0.000) 2.065 2.330 ( -2.060 -0.058 0.000) 2.061 2.365 ( 0.093 2.995 0.000) 2.997 2.406 ( 5.575 9.070 0.000) 10.646 2.447 ( -1.976 1.537 0.000) 2.503 2.451 ( -0.482 4.249 0.000) 4.277 2.488 ( -0.372 2.295 0.000) 2.325 2.488 ( 0.165 -0.068 0.000) 0.179 2.618 ( -0.326 -0.132 0.000) 0.352 2.757 ( -1.571 -3.339 0.000) 3.690 2.764 ( 1.597 0.295 0.000) 1.624 2.824 ( -4.491 1.826 0.000) 4.848 2.920 ( 3.040 -4.834 0.000) 5.711 2.936 ( 2.906 1.636 0.000) 3.335 2.997 ( -0.996 1.026 0.000) 1.430 3.177 ( -2.667 5.464 0.000) 6.080 3.226 ( 0.051 2.869 0.000) 2.870 3.290 ( -1.846 6.900 0.000) 7.143 3.359 ( -0.100 6.668 0.000) 6.669 3.384 ( -0.368 -1.867 0.000) 1.903 3.416 ( -1.491 -2.097 0.000) 2.573 3.443 ( 1.447 -3.452 0.000) 3.743 3.444 ( 0.034 0.271 0.000) 0.273 3.534 ( 0.766 2.814 0.000) 2.917 3.571 ( 1.180 4.083 0.000) 4.250 3.639 ( -1.577 3.904 0.000) 4.211 3.749 ( -0.115 -2.716 0.000) 2.719 3.951 ( 0.514 -4.308 0.000) 4.339 3.980 ( -4.989 0.738 0.000) 5.044 3.985 ( 1.601 -5.138 0.000) 5.382 4.150 ( -2.575 -7.411 0.000) 7.846 4.505 ( 1.215 -1.979 0.000) 2.322 4.530 ( 2.103 -3.370 0.000) 3.972 4.553 ( -0.127 -1.155 0.000) 1.162 4.586 ( 1.758 -1.954 0.000) 2.629 5.068 ( 1.391 -0.212 0.000) 1.407 5.161 ( 0.143 3.997 0.000) 4.000 5.187 ( 1.292 -1.020 0.000) 1.646 5.209 ( 0.644 1.800 0.000) 1.912 5.224 ( -0.903 0.082 0.000) 0.906 5.324 ( -2.797 4.579 0.000) 5.366 5.370 ( -3.877 0.229 0.000) 3.883 5.394 ( -4.547 -2.224 0.000) 5.062 5.586 ( 3.903 -3.813 0.000) 5.456 5.625 ( 3.986 -3.945 0.000) 5.609 5.773 ( -1.615 -2.416 0.000) 2.906 5.828 ( -1.033 -5.317 0.000) 5.417 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.18 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 11.150 7.547 0.000) 13.464 1.005 ( 9.494 8.757 0.000) 12.916 1.230 ( -7.968 3.803 0.000) 8.829 1.236 ( -1.407 7.340 0.000) 7.474 1.271 ( -1.930 2.144 0.000) 2.885 1.316 ( 1.381 6.094 0.000) 6.248 1.472 ( -5.638 1.966 0.000) 5.971 1.483 ( -5.963 9.173 0.000) 10.941 1.500 ( 4.358 5.052 0.000) 6.672 1.614 ( 1.552 6.825 0.000) 7.000 1.706 ( -0.732 5.403 0.000) 5.452 1.734 ( -1.718 3.658 0.000) 4.041 1.836 ( 4.974 3.859 0.000) 6.295 1.905 ( 1.657 0.747 0.000) 1.818 1.923 ( 7.928 10.356 0.000) 13.042 1.966 ( 1.829 3.277 0.000) 3.753 2.006 ( -3.615 1.329 0.000) 3.851 2.060 ( -3.194 4.954 0.000) 5.895 2.081 ( 4.890 7.159 0.000) 8.669 2.088 ( -1.725 3.867 0.000) 4.235 2.099 ( 2.321 2.429 0.000) 3.360 2.182 ( 0.166 1.696 0.000) 1.704 2.234 ( 1.429 6.844 0.000) 6.992 2.256 ( 1.123 4.964 0.000) 5.090 2.261 ( -3.565 4.417 0.000) 5.676 2.290 ( -0.364 3.400 0.000) 3.419 2.334 ( 0.992 -0.752 0.000) 1.245 2.383 ( -1.269 -1.266 0.000) 1.793 2.383 ( -0.685 0.442 0.000) 0.816 2.397 ( -2.899 2.218 0.000) 3.650 2.498 ( 1.852 1.338 0.000) 2.285 2.507 ( 0.383 5.179 0.000) 5.193 2.599 ( 1.563 5.170 0.000) 5.401 2.642 ( 7.768 6.662 0.000) 10.234 2.657 ( -4.130 1.607 0.000) 4.432 2.736 ( -4.314 2.586 0.000) 5.029 2.751 ( 0.058 1.584 0.000) 1.585 2.887 ( -7.726 5.799 0.000) 9.661 3.004 ( 2.907 -2.845 0.000) 4.067 3.013 ( 1.871 -2.322 0.000) 2.982 3.207 ( 4.720 6.508 0.000) 8.039 3.226 ( 0.329 4.733 0.000) 4.745 3.246 ( -1.853 6.400 0.000) 6.663 3.315 ( -3.915 7.695 0.000) 8.633 3.387 ( 0.451 -2.326 0.000) 2.370 3.395 ( -0.414 -2.813 0.000) 2.843 3.446 ( 0.147 -1.529 0.000) 1.536 3.453 ( -0.324 -2.692 0.000) 2.712 3.565 ( 1.576 2.623 0.000) 3.060 3.581 ( -0.193 4.895 0.000) 4.899 3.620 ( 0.841 4.657 0.000) 4.732 3.694 ( -4.589 1.591 0.000) 4.857 3.930 ( 0.481 -3.628 0.000) 3.659 3.951 ( -0.695 -4.963 0.000) 5.011 4.029 ( 2.352 -6.981 0.000) 7.366 4.086 ( -2.907 -8.031 0.000) 8.541 4.528 ( 0.965 -2.364 0.000) 2.553 4.546 ( -0.600 -1.947 0.000) 2.037 4.586 ( 2.291 -4.406 0.000) 4.966 4.611 ( 0.136 -4.109 0.000) 4.112 5.111 ( 2.299 0.378 0.000) 2.330 5.154 ( -1.253 2.635 0.000) 2.918 5.214 ( 0.757 0.555 0.000) 0.939 5.227 ( 2.149 -1.011 0.000) 2.375 5.234 ( 1.659 2.331 0.000) 2.861 5.262 ( -2.488 2.703 0.000) 3.674 5.287 ( -3.165 2.262 0.000) 3.890 5.301 ( -3.801 -1.535 0.000) 4.100 5.663 ( 3.066 -3.971 0.000) 5.017 5.702 ( 1.424 -4.074 0.000) 4.315 5.742 ( 0.078 -3.748 0.000) 3.748 5.790 ( -2.405 -4.984 0.000) 5.534 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 0.000 15.666 0.000) 15.666 1.225 ( 0.000 16.431 0.000) 16.431 1.243 ( 0.000 6.455 0.000) 6.455 1.261 ( 0.000 10.948 0.000) 10.948 1.406 ( 0.000 6.840 0.000) 6.840 1.586 ( 0.000 8.505 0.000) 8.505 1.621 ( 0.000 2.304 0.000) 2.304 1.673 ( 0.000 5.731 0.000) 5.731 1.718 ( 0.000 10.066 0.000) 10.066 1.812 ( 0.000 8.431 0.000) 8.431 1.817 ( 0.000 -1.749 0.000) 1.749 1.820 ( 0.000 2.669 0.000) 2.669 1.867 ( 0.000 3.855 0.000) 3.855 1.893 ( 0.000 -1.107 0.000) 1.107 1.928 ( 0.000 -3.443 0.000) 3.443 1.960 ( 0.000 -0.669 0.000) 0.669 2.024 ( 0.000 19.585 0.000) 19.585 2.064 ( 0.000 -2.568 0.000) 2.568 2.121 ( 0.000 -4.282 0.000) 4.282 2.122 ( 0.000 -4.388 0.000) 4.388 2.200 ( 0.000 0.438 0.000) 0.438 2.234 ( 0.000 6.095 0.000) 6.095 2.245 ( 0.000 8.665 0.000) 8.665 2.293 ( 0.000 -1.988 0.000) 1.988 2.322 ( 0.000 1.896 0.000) 1.896 2.330 ( 0.000 3.401 0.000) 3.401 2.378 ( 0.000 2.671 0.000) 2.671 2.397 ( 0.000 -0.110 0.000) 0.110 2.472 ( 0.000 -1.537 0.000) 1.537 2.504 ( 0.000 3.869 0.000) 3.869 2.555 ( 0.000 5.452 0.000) 5.452 2.563 ( 0.000 3.190 0.000) 3.190 2.646 ( 0.000 16.209 0.000) 16.209 2.730 ( 0.000 8.724 0.000) 8.724 2.736 ( 0.000 -4.357 0.000) 4.357 2.752 ( 0.000 -0.877 0.000) 0.877 2.795 ( 0.000 6.081 0.000) 6.081 2.875 ( 0.000 2.515 0.000) 2.515 2.901 ( 0.000 -1.883 0.000) 1.883 3.013 ( 0.000 0.251 0.000) 0.251 3.287 ( 0.000 2.928 0.000) 2.928 3.291 ( 0.000 2.018 0.000) 2.018 3.338 ( 0.000 -1.681 0.000) 1.681 3.367 ( 0.000 -1.216 0.000) 1.216 3.373 ( 0.000 -1.266 0.000) 1.266 3.377 ( 0.000 -1.914 0.000) 1.914 3.462 ( 0.000 4.241 0.000) 4.241 3.546 ( 0.000 5.576 0.000) 5.576 3.589 ( 0.000 1.536 0.000) 1.536 3.595 ( 0.000 2.575 0.000) 2.575 3.683 ( 0.000 -2.207 0.000) 2.207 3.734 ( 0.000 3.550 0.000) 3.550 3.875 ( 0.000 -2.413 0.000) 2.413 3.879 ( 0.000 -3.831 0.000) 3.831 4.057 ( 0.000 -5.127 0.000) 5.127 4.072 ( 0.000 0.893 0.000) 0.893 4.480 ( 0.000 0.083 0.000) 0.083 4.485 ( 0.000 1.906 0.000) 1.906 4.537 ( 0.000 -0.033 0.000) 0.033 4.568 ( 0.000 0.072 0.000) 0.072 5.050 ( 0.000 0.074 0.000) 0.074 5.153 ( 0.000 -1.092 0.000) 1.092 5.202 ( 0.000 0.721 0.000) 0.721 5.224 ( 0.000 0.506 0.000) 0.506 5.244 ( 0.000 -0.205 0.000) 0.205 5.369 ( 0.000 -2.202 0.000) 2.202 5.425 ( 0.000 -2.372 0.000) 2.372 5.435 ( 0.000 -3.844 0.000) 3.844 5.459 ( 0.000 2.895 0.000) 2.895 5.476 ( 0.000 -4.780 0.000) 4.780 5.723 ( 0.000 -6.045 0.000) 6.045 5.736 ( 0.000 -3.562 0.000) 3.562 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.27 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 2.200 14.295 0.000) 14.464 1.161 ( -4.213 15.406 0.000) 15.972 1.294 ( 4.469 2.662 0.000) 5.202 1.347 ( 6.290 11.385 0.000) 13.007 1.369 ( -2.188 8.921 0.000) 9.186 1.563 ( -4.698 7.405 0.000) 8.770 1.642 ( -1.810 1.366 0.000) 2.268 1.656 ( -9.227 0.861 0.000) 9.267 1.659 ( 1.418 5.762 0.000) 5.934 1.737 ( 0.873 8.743 0.000) 8.786 1.779 ( -2.818 -0.162 0.000) 2.822 1.785 ( -0.533 5.631 0.000) 5.656 1.854 ( 1.553 3.843 0.000) 4.145 1.918 ( -1.779 -0.149 0.000) 1.785 1.938 ( 5.381 4.802 0.000) 7.212 2.025 ( 0.516 -2.199 0.000) 2.258 2.066 ( 0.297 -0.166 0.000) 0.340 2.090 ( 2.895 7.444 0.000) 7.987 2.109 ( 2.990 0.246 0.000) 3.000 2.156 ( 0.299 -0.662 0.000) 0.727 2.176 ( 0.962 7.344 0.000) 7.406 2.244 ( -2.036 0.091 0.000) 2.038 2.267 ( -3.439 0.161 0.000) 3.443 2.282 ( -0.772 0.194 0.000) 0.796 2.319 ( 1.056 3.611 0.000) 3.762 2.371 ( 0.945 2.718 0.000) 2.877 2.378 ( 2.153 1.830 0.000) 2.826 2.393 ( 1.398 0.730 0.000) 1.577 2.451 ( 0.750 1.943 0.000) 2.083 2.511 ( -3.020 2.797 0.000) 4.116 2.560 ( -2.169 4.772 0.000) 5.242 2.567 ( 3.490 4.186 0.000) 5.450 2.675 ( -0.502 7.712 0.000) 7.728 2.707 ( 5.595 14.506 0.000) 15.547 2.729 ( -0.523 2.061 0.000) 2.127 2.792 ( 1.695 -2.684 0.000) 3.175 2.837 ( -2.542 -0.381 0.000) 2.570 2.861 ( 4.684 4.371 0.000) 6.407 2.965 ( 5.476 1.369 0.000) 5.644 3.029 ( -1.027 1.047 0.000) 1.466 3.272 ( -0.849 3.713 0.000) 3.809 3.299 ( 0.997 3.712 0.000) 3.844 3.338 ( 0.176 -1.333 0.000) 1.345 3.356 ( -0.851 -2.092 0.000) 2.258 3.373 ( 0.501 -2.216 0.000) 2.272 3.382 ( -0.606 -1.463 0.000) 1.584 3.425 ( -1.945 4.531 0.000) 4.931 3.538 ( -1.332 6.259 0.000) 6.399 3.594 ( 0.208 2.457 0.000) 2.466 3.630 ( 2.696 1.645 0.000) 3.158 3.693 ( 0.895 -2.244 0.000) 2.415 3.727 ( -0.502 3.909 0.000) 3.941 3.871 ( -0.368 -3.501 0.000) 3.520 3.879 ( -0.107 -4.265 0.000) 4.266 3.992 ( -4.950 -2.185 0.000) 5.411 4.022 ( -4.523 -2.494 0.000) 5.165 4.483 ( 0.334 -0.003 0.000) 0.334 4.503 ( 1.433 1.125 0.000) 1.822 4.531 ( -0.567 -0.464 0.000) 0.732 4.572 ( 0.129 -0.048 0.000) 0.138 5.065 ( 1.354 -0.020 0.000) 1.354 5.164 ( 1.037 -1.215 0.000) 1.597 5.200 ( -0.763 -0.714 0.000) 1.045 5.217 ( -0.113 1.637 0.000) 1.641 5.240 ( -0.040 -0.482 0.000) 0.483 5.343 ( -2.179 -1.507 0.000) 2.649 5.357 ( -3.222 -1.369 0.000) 3.501 5.391 ( -3.261 0.763 0.000) 3.349 5.504 ( 3.451 -4.169 0.000) 5.412 5.547 ( 3.474 -3.333 0.000) 4.814 5.712 ( -2.046 -3.608 0.000) 4.148 5.713 ( -0.950 -6.069 0.000) 6.143 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.27 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 1.338 10.498 0.000) 10.583 1.172 ( -0.025 7.157 0.000) 7.157 1.330 ( -0.824 7.324 0.000) 7.371 1.351 ( 0.468 6.497 0.000) 6.513 1.438 ( -4.913 11.107 0.000) 12.145 1.457 ( -1.508 5.840 0.000) 6.032 1.545 ( 1.790 5.846 0.000) 6.114 1.592 ( 5.102 4.284 0.000) 6.662 1.649 ( -3.967 4.088 0.000) 5.696 1.719 ( -3.068 5.981 0.000) 6.722 1.802 ( 1.563 5.094 0.000) 5.329 1.838 ( 1.191 6.098 0.000) 6.213 1.880 ( 1.265 -2.808 0.000) 3.080 1.887 ( 1.853 2.011 0.000) 2.735 2.020 ( -1.502 -0.151 0.000) 1.509 2.028 ( -0.600 2.647 0.000) 2.714 2.081 ( 2.024 3.229 0.000) 3.811 2.098 ( -1.777 -0.208 0.000) 1.790 2.104 ( 0.713 -0.624 0.000) 0.948 2.168 ( -1.759 2.786 0.000) 3.294 2.209 ( 1.942 -1.581 0.000) 2.504 2.230 ( 1.817 0.648 0.000) 1.929 2.258 ( 3.524 4.516 0.000) 5.729 2.264 ( -0.334 -0.121 0.000) 0.356 2.300 ( -1.547 1.001 0.000) 1.842 2.364 ( -4.492 0.022 0.000) 4.492 2.383 ( -0.546 1.135 0.000) 1.260 2.390 ( -1.456 2.422 0.000) 2.826 2.469 ( 1.038 2.202 0.000) 2.434 2.504 ( -1.612 2.098 0.000) 2.645 2.527 ( 3.165 10.999 0.000) 11.445 2.587 ( -2.232 4.920 0.000) 5.402 2.721 ( 5.475 8.436 0.000) 10.056 2.758 ( 3.090 7.763 0.000) 8.356 2.804 ( -0.179 3.806 0.000) 3.810 2.832 ( -1.038 2.430 0.000) 2.642 2.864 ( 6.524 8.563 0.000) 10.765 2.942 ( 2.521 -1.169 0.000) 2.779 2.952 ( -3.735 0.593 0.000) 3.782 3.014 ( -2.618 3.380 0.000) 4.275 3.308 ( 3.644 3.108 0.000) 4.790 3.322 ( 1.051 2.352 0.000) 2.576 3.337 ( -0.955 0.016 0.000) 0.955 3.352 ( -1.263 -0.390 0.000) 1.322 3.358 ( 2.250 2.040 0.000) 3.037 3.387 ( 1.030 -1.745 0.000) 2.026 3.401 ( -0.909 1.410 0.000) 1.677 3.473 ( -4.822 6.049 0.000) 7.736 3.621 ( 2.261 2.393 0.000) 3.293 3.662 ( -0.456 2.680 0.000) 2.719 3.715 ( 0.729 0.110 0.000) 0.738 3.719 ( -0.095 3.919 0.000) 3.920 3.861 ( -0.286 -4.107 0.000) 4.117 3.877 ( 0.264 -6.093 0.000) 6.098 3.888 ( -3.456 -1.835 0.000) 3.913 3.916 ( -3.868 -6.325 0.000) 7.414 4.495 ( 0.786 -0.433 0.000) 0.897 4.514 ( -0.887 -0.665 0.000) 1.109 4.539 ( 1.662 -0.069 0.000) 1.664 4.566 ( -0.746 -0.448 0.000) 0.870 5.107 ( 2.366 -0.332 0.000) 2.389 5.160 ( -2.379 -0.697 0.000) 2.479 5.196 ( 1.850 -1.584 0.000) 2.435 5.229 ( -0.082 -0.566 0.000) 0.572 5.243 ( 0.823 -0.241 0.000) 0.857 5.287 ( -2.621 -0.121 0.000) 2.624 5.305 ( -0.790 1.064 0.000) 1.325 5.329 ( -2.341 1.213 0.000) 2.637 5.578 ( 3.196 -4.434 0.000) 5.465 5.612 ( 1.878 -4.642 0.000) 5.007 5.661 ( -1.935 -4.297 0.000) 4.713 5.681 ( -1.918 -5.826 0.000) 6.134 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 0.000 7.001 0.000) 7.001 1.409 ( 0.000 10.913 0.000) 10.913 1.477 ( 0.000 9.632 0.000) 9.632 1.501 ( 0.000 3.602 0.000) 3.602 1.514 ( 0.000 11.814 0.000) 11.814 1.615 ( 0.000 -3.433 0.000) 3.433 1.694 ( 0.000 1.481 0.000) 1.481 1.763 ( 0.000 2.680 0.000) 2.680 1.785 ( 0.000 -1.276 0.000) 1.276 1.844 ( 0.000 -1.686 0.000) 1.686 1.877 ( 0.000 3.647 0.000) 3.647 1.898 ( 0.000 -0.587 0.000) 0.587 1.927 ( 0.000 -1.633 0.000) 1.633 1.932 ( 0.000 3.894 0.000) 3.894 1.936 ( 0.000 9.866 0.000) 9.866 1.995 ( 0.000 6.010 0.000) 6.010 2.042 ( 0.000 1.782 0.000) 1.782 2.047 ( 0.000 -2.828 0.000) 2.828 2.067 ( 0.000 -1.370 0.000) 1.370 2.192 ( 0.000 1.144 0.000) 1.144 2.202 ( 0.000 -2.820 0.000) 2.820 2.217 ( 0.000 2.424 0.000) 2.424 2.350 ( 0.000 0.861 0.000) 0.861 2.364 ( 0.000 4.635 0.000) 4.635 2.366 ( 0.000 -1.672 0.000) 1.672 2.376 ( 0.000 0.738 0.000) 0.738 2.397 ( 0.000 -0.718 0.000) 0.718 2.418 ( 0.000 -2.984 0.000) 2.984 2.476 ( 0.000 5.615 0.000) 5.615 2.558 ( 0.000 -2.396 0.000) 2.396 2.561 ( 0.000 0.744 0.000) 0.744 2.593 ( 0.000 -1.368 0.000) 1.368 2.669 ( 0.000 3.436 0.000) 3.436 2.760 ( 0.000 -0.309 0.000) 0.309 2.790 ( 0.000 -5.724 0.000) 5.724 2.857 ( 0.000 5.689 0.000) 5.689 2.961 ( 0.000 1.700 0.000) 1.700 3.002 ( 0.000 -1.333 0.000) 1.333 3.025 ( 0.000 13.960 0.000) 13.960 3.037 ( 0.000 15.707 0.000) 15.707 3.324 ( 0.000 -2.252 0.000) 2.252 3.327 ( 0.000 3.958 0.000) 3.958 3.338 ( 0.000 -1.548 0.000) 1.548 3.345 ( 0.000 1.866 0.000) 1.866 3.356 ( 0.000 1.519 0.000) 1.519 3.383 ( 0.000 4.146 0.000) 4.146 3.527 ( 0.000 1.770 0.000) 1.770 3.599 ( 0.000 1.796 0.000) 1.796 3.629 ( 0.000 0.866 0.000) 0.866 3.662 ( 0.000 0.019 0.000) 0.019 3.671 ( 0.000 5.175 0.000) 5.175 3.775 ( 0.000 -0.365 0.000) 0.365 3.827 ( 0.000 -0.752 0.000) 0.752 3.848 ( 0.000 -0.541 0.000) 0.541 3.949 ( 0.000 -6.278 0.000) 6.278 4.075 ( 0.000 -1.420 0.000) 1.420 4.522 ( 0.000 3.847 0.000) 3.847 4.557 ( 0.000 4.641 0.000) 4.641 4.558 ( 0.000 2.059 0.000) 2.059 4.573 ( 0.000 0.727 0.000) 0.727 5.056 ( 0.000 0.511 0.000) 0.511 5.128 ( 0.000 -1.330 0.000) 1.330 5.200 ( 0.000 -0.587 0.000) 0.587 5.216 ( 0.000 -1.375 0.000) 1.375 5.245 ( 0.000 0.789 0.000) 0.789 5.323 ( 0.000 -2.197 0.000) 2.197 5.357 ( 0.000 -3.713 0.000) 3.713 5.381 ( 0.000 -1.810 0.000) 1.810 5.382 ( 0.000 -4.375 0.000) 4.375 5.498 ( 0.000 1.199 0.000) 1.199 5.592 ( 0.000 -6.756 0.000) 6.756 5.654 ( 0.000 -4.275 0.000) 4.275 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.36 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -1.429 5.411 0.000) 5.596 1.391 ( -5.330 7.446 0.000) 9.158 1.399 ( 2.353 10.330 0.000) 10.594 1.548 ( 3.920 7.584 0.000) 8.537 1.549 ( -0.745 9.163 0.000) 9.194 1.623 ( 0.087 -2.655 0.000) 2.656 1.682 ( -0.980 0.136 0.000) 0.989 1.701 ( -4.009 3.510 0.000) 5.329 1.730 ( -2.947 4.577 0.000) 5.444 1.782 ( -1.528 -0.338 0.000) 1.565 1.880 ( -0.729 4.454 0.000) 4.513 1.911 ( 0.925 5.165 0.000) 5.247 1.920 ( 0.870 0.372 0.000) 0.946 1.962 ( 0.703 6.371 0.000) 6.409 1.982 ( 1.133 -2.608 0.000) 2.843 2.045 ( 3.493 5.354 0.000) 6.393 2.065 ( 1.270 -0.540 0.000) 1.380 2.074 ( 2.759 -1.986 0.000) 3.399 2.096 ( -4.432 1.413 0.000) 4.652 2.137 ( 4.487 -1.509 0.000) 4.734 2.196 ( -0.446 -1.694 0.000) 1.752 2.232 ( -6.337 -1.438 0.000) 6.498 2.290 ( 2.965 2.252 0.000) 3.724 2.305 ( -2.804 -0.156 0.000) 2.808 2.375 ( -2.283 0.831 0.000) 2.430 2.387 ( 1.981 0.921 0.000) 2.184 2.425 ( 2.258 2.405 0.000) 3.299 2.429 ( -1.186 1.502 0.000) 1.914 2.478 ( 2.933 -0.357 0.000) 2.954 2.528 ( -5.006 -0.843 0.000) 5.076 2.607 ( 2.150 0.210 0.000) 2.161 2.662 ( 3.381 -6.371 0.000) 7.212 2.704 ( 4.746 8.962 0.000) 10.141 2.730 ( 1.679 -3.794 0.000) 4.149 2.851 ( 2.273 0.546 0.000) 2.338 2.857 ( -0.730 6.216 0.000) 6.259 2.988 ( 0.861 -0.458 0.000) 0.976 2.998 ( -0.478 11.625 0.000) 11.634 3.007 ( 1.222 -2.239 0.000) 2.550 3.025 ( -1.405 8.991 0.000) 9.100 3.318 ( 0.444 -0.192 0.000) 0.484 3.336 ( 0.561 2.909 0.000) 2.962 3.356 ( 0.767 2.739 0.000) 2.844 3.365 ( 1.946 2.742 0.000) 3.362 3.380 ( 1.748 2.072 0.000) 2.711 3.393 ( 0.411 4.659 0.000) 4.677 3.493 ( -1.869 2.184 0.000) 2.874 3.618 ( 0.358 0.739 0.000) 0.821 3.628 ( 0.261 0.999 0.000) 1.033 3.665 ( 0.276 2.023 0.000) 2.041 3.681 ( 1.176 2.508 0.000) 2.770 3.773 ( -0.365 -0.247 0.000) 0.441 3.810 ( -1.444 -0.905 0.000) 1.704 3.844 ( -0.203 -0.419 0.000) 0.466 3.891 ( -4.933 -5.806 0.000) 7.619 4.022 ( -4.524 -0.920 0.000) 4.617 4.521 ( -0.065 3.650 0.000) 3.651 4.545 ( -0.711 1.882 0.000) 2.012 4.563 ( 0.488 4.226 0.000) 4.254 4.583 ( 0.437 1.330 0.000) 1.400 5.069 ( 1.160 0.435 0.000) 1.239 5.138 ( 0.910 -1.338 0.000) 1.618 5.183 ( -1.338 -0.916 0.000) 1.622 5.212 ( -0.487 -1.738 0.000) 1.805 5.245 ( 0.088 1.327 0.000) 1.330 5.305 ( -1.456 -1.991 0.000) 2.466 5.329 ( -1.441 -1.519 0.000) 2.094 5.364 ( -1.439 -2.976 0.000) 3.306 5.421 ( 2.630 -3.795 0.000) 4.617 5.504 ( 0.548 -0.923 0.000) 1.073 5.581 ( -0.976 -6.847 0.000) 6.916 5.629 ( -2.197 -4.312 0.000) 4.840 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.36 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -1.949 7.870 0.000) 8.108 1.310 ( -1.910 6.802 0.000) 7.065 1.471 ( 2.448 5.437 0.000) 5.962 1.509 ( -2.001 7.776 0.000) 8.030 1.587 ( 1.941 5.599 0.000) 5.926 1.628 ( 0.348 5.108 0.000) 5.120 1.649 ( -2.235 -1.583 0.000) 2.739 1.661 ( -2.923 9.949 0.000) 10.369 1.713 ( 4.979 3.820 0.000) 6.275 1.816 ( 3.280 -1.799 0.000) 3.741 1.843 ( -3.941 1.726 0.000) 4.302 1.892 ( -5.482 5.021 0.000) 7.434 1.932 ( 0.312 0.635 0.000) 0.707 1.935 ( 0.513 2.054 0.000) 2.117 1.984 ( 0.525 -2.960 0.000) 3.006 2.026 ( -0.548 -1.577 0.000) 1.670 2.081 ( -1.200 0.285 0.000) 1.233 2.111 ( -1.297 2.473 0.000) 2.792 2.140 ( 4.353 2.025 0.000) 4.801 2.185 ( 2.013 -1.671 0.000) 2.616 2.185 ( 2.179 3.485 0.000) 4.111 2.210 ( -0.778 0.734 0.000) 1.070 2.274 ( 0.612 0.273 0.000) 0.670 2.312 ( -2.195 0.710 0.000) 2.307 2.348 ( 1.060 1.871 0.000) 2.151 2.387 ( -2.958 1.347 0.000) 3.250 2.419 ( 0.492 2.089 0.000) 2.146 2.438 ( -0.329 3.009 0.000) 3.027 2.484 ( 1.281 0.444 0.000) 1.356 2.509 ( -0.249 -0.000 0.000) 0.249 2.648 ( 2.234 -1.422 0.000) 2.648 2.691 ( -0.767 -1.124 0.000) 1.360 2.769 ( 0.811 -2.429 0.000) 2.560 2.771 ( 0.479 0.478 0.000) 0.676 2.887 ( 4.206 5.366 0.000) 6.818 2.905 ( 2.457 1.903 0.000) 3.108 2.979 ( -1.934 3.160 0.000) 3.704 2.994 ( -2.108 0.646 0.000) 2.205 3.020 ( 1.040 -2.158 0.000) 2.396 3.021 ( 1.002 3.509 0.000) 3.650 3.339 ( 1.326 2.763 0.000) 3.065 3.359 ( 0.609 3.025 0.000) 3.086 3.376 ( 0.203 5.182 0.000) 5.186 3.390 ( -0.494 5.183 0.000) 5.207 3.417 ( 2.288 3.292 0.000) 4.009 3.424 ( 4.784 3.114 0.000) 5.709 3.460 ( -1.561 2.958 0.000) 3.344 3.562 ( -5.714 1.708 0.000) 5.964 3.656 ( 2.420 1.072 0.000) 2.647 3.696 ( 1.274 -0.447 0.000) 1.350 3.706 ( 1.107 1.502 0.000) 1.866 3.751 ( -1.735 -0.907 0.000) 1.958 3.773 ( -1.531 -1.192 0.000) 1.940 3.780 ( -3.514 -3.899 0.000) 5.248 3.852 ( 1.214 0.302 0.000) 1.251 3.913 ( -4.507 0.178 0.000) 4.511 4.522 ( 0.249 3.074 0.000) 3.084 4.531 ( -0.550 2.372 0.000) 2.435 4.575 ( 0.588 3.195 0.000) 3.248 4.585 ( -0.239 2.093 0.000) 2.107 5.104 ( 1.914 0.068 0.000) 1.916 5.147 ( -1.914 -0.601 0.000) 2.006 5.166 ( 1.493 -1.458 0.000) 2.087 5.196 ( -1.070 -1.860 0.000) 2.146 5.250 ( 0.455 0.482 0.000) 0.663 5.271 ( -1.445 -1.153 0.000) 1.848 5.311 ( 0.017 -0.414 0.000) 0.414 5.330 ( -1.488 -1.033 0.000) 1.811 5.486 ( 3.193 -4.415 0.000) 5.448 5.520 ( 0.755 -4.174 0.000) 4.242 5.554 ( -1.244 -6.477 0.000) 6.596 5.568 ( -3.076 -4.647 0.000) 5.573 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 0.000 2.969 0.000) 2.969 1.509 ( 0.000 -4.244 0.000) 4.244 1.576 ( 0.000 4.002 0.000) 4.002 1.619 ( 0.000 9.066 0.000) 9.066 1.654 ( 0.000 6.079 0.000) 6.079 1.659 ( 0.000 -3.705 0.000) 3.705 1.700 ( 0.000 6.349 0.000) 6.349 1.756 ( 0.000 -2.233 0.000) 2.233 1.777 ( 0.000 -1.404 0.000) 1.404 1.785 ( 0.000 -5.185 0.000) 5.185 1.902 ( 0.000 0.720 0.000) 0.720 1.909 ( 0.000 -0.198 0.000) 0.198 1.947 ( 0.000 3.270 0.000) 3.270 1.989 ( 0.000 0.654 0.000) 0.654 2.012 ( 0.000 -0.429 0.000) 0.429 2.032 ( 0.000 -2.009 0.000) 2.009 2.059 ( 0.000 1.518 0.000) 1.518 2.077 ( 0.000 2.664 0.000) 2.664 2.102 ( 0.000 4.387 0.000) 4.387 2.197 ( 0.000 -4.414 0.000) 4.414 2.204 ( 0.000 2.994 0.000) 2.994 2.288 ( 0.000 -4.565 0.000) 4.565 2.297 ( 0.000 7.044 0.000) 7.044 2.356 ( 0.000 0.146 0.000) 0.146 2.366 ( 0.000 0.873 0.000) 0.873 2.398 ( 0.000 -0.628 0.000) 0.628 2.428 ( 0.000 3.324 0.000) 3.324 2.454 ( 0.000 3.204 0.000) 3.204 2.458 ( 0.000 -3.259 0.000) 3.259 2.484 ( 0.000 -4.323 0.000) 4.323 2.537 ( 0.000 -1.711 0.000) 1.711 2.560 ( 0.000 -1.775 0.000) 1.775 2.697 ( 0.000 -2.564 0.000) 2.564 2.707 ( 0.000 -3.257 0.000) 3.257 2.809 ( 0.000 6.460 0.000) 6.460 2.896 ( 0.000 -1.678 0.000) 1.678 2.960 ( 0.000 -0.542 0.000) 0.542 2.969 ( 0.000 -1.464 0.000) 1.464 3.221 ( 0.000 1.709 0.000) 1.709 3.221 ( 0.000 1.592 0.000) 1.592 3.365 ( 0.000 0.609 0.000) 0.609 3.370 ( 0.000 0.240 0.000) 0.240 3.370 ( 0.000 5.008 0.000) 5.008 3.374 ( 0.000 7.424 0.000) 7.424 3.442 ( 0.000 5.326 0.000) 5.326 3.483 ( 0.000 2.601 0.000) 2.601 3.552 ( 0.000 2.521 0.000) 2.521 3.629 ( 0.000 -0.349 0.000) 0.349 3.649 ( 0.000 2.258 0.000) 2.258 3.675 ( 0.000 1.289 0.000) 1.289 3.726 ( 0.000 -3.858 0.000) 3.858 3.764 ( 0.000 -4.697 0.000) 4.697 3.827 ( 0.000 4.096 0.000) 4.096 3.831 ( 0.000 0.482 0.000) 0.482 3.840 ( 0.000 -0.400 0.000) 0.400 3.988 ( 0.000 -7.158 0.000) 7.158 4.600 ( 0.000 1.425 0.000) 1.425 4.602 ( 0.000 1.512 0.000) 1.512 4.610 ( 0.000 3.808 0.000) 3.808 4.635 ( 0.000 1.867 0.000) 1.867 5.072 ( 0.000 1.052 0.000) 1.052 5.099 ( 0.000 -1.518 0.000) 1.518 5.189 ( 0.000 -0.308 0.000) 0.308 5.192 ( 0.000 -0.718 0.000) 0.718 5.258 ( 0.000 0.550 0.000) 0.550 5.289 ( 0.000 -2.711 0.000) 2.711 5.290 ( 0.000 -0.669 0.000) 0.669 5.308 ( 0.000 -2.526 0.000) 2.526 5.376 ( 0.000 2.023 0.000) 2.023 5.460 ( 0.000 -5.787 0.000) 5.787 5.523 ( 0.000 1.677 0.000) 1.677 5.574 ( 0.000 -3.371 0.000) 3.371 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.20 0.45 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 0.640 4.612 0.000) 4.656 1.513 ( -3.802 5.388 0.000) 6.594 1.536 ( 1.406 -2.440 0.000) 2.816 1.600 ( -0.220 5.960 0.000) 5.964 1.615 ( -2.791 -4.376 0.000) 5.190 1.662 ( -0.141 3.213 0.000) 3.216 1.725 ( -0.327 6.680 0.000) 6.688 1.740 ( -0.653 -1.736 0.000) 1.855 1.764 ( 0.845 -0.767 0.000) 1.141 1.796 ( 0.126 0.827 0.000) 0.837 1.904 ( -0.987 -0.849 0.000) 1.302 1.907 ( 0.653 -0.403 0.000) 0.767 1.932 ( -4.367 -3.042 0.000) 5.321 1.932 ( 0.615 -1.816 0.000) 1.918 2.042 ( -1.968 4.152 0.000) 4.595 2.063 ( 4.569 0.975 0.000) 4.672 2.091 ( 0.764 0.899 0.000) 1.180 2.100 ( 4.696 -2.111 0.000) 5.148 2.134 ( 0.097 2.401 0.000) 2.403 2.159 ( -2.881 1.557 0.000) 3.275 2.212 ( 0.801 2.860 0.000) 2.970 2.274 ( -1.099 -2.562 0.000) 2.788 2.280 ( 0.055 6.303 0.000) 6.304 2.337 ( 0.689 2.907 0.000) 2.988 2.383 ( -0.945 -0.121 0.000) 0.953 2.414 ( 0.937 -3.656 0.000) 3.774 2.430 ( 0.062 2.762 0.000) 2.763 2.451 ( 2.423 0.037 0.000) 2.423 2.467 ( 0.520 0.257 0.000) 0.580 2.518 ( -1.692 0.909 0.000) 1.921 2.526 ( 1.456 -6.347 0.000) 6.512 2.574 ( 2.147 -3.414 0.000) 4.033 2.682 ( 1.214 1.672 0.000) 2.066 2.781 ( 3.096 -6.173 0.000) 6.906 2.848 ( 2.524 5.034 0.000) 5.631 2.909 ( 0.639 -0.738 0.000) 0.976 2.960 ( -0.059 -0.427 0.000) 0.431 2.975 ( 0.869 -1.550 0.000) 1.777 3.126 ( -6.137 1.621 0.000) 6.347 3.132 ( -6.077 1.295 0.000) 6.213 3.375 ( 0.954 1.023 0.000) 1.399 3.381 ( 1.360 0.444 0.000) 1.430 3.411 ( 2.702 7.254 0.000) 7.740 3.452 ( 4.079 3.081 0.000) 5.112 3.463 ( 1.781 4.717 0.000) 5.042 3.496 ( 0.997 2.769 0.000) 2.943 3.533 ( -1.339 2.981 0.000) 3.268 3.622 ( -1.229 -1.401 0.000) 1.864 3.652 ( 0.340 2.444 0.000) 2.468 3.680 ( 0.325 0.827 0.000) 0.888 3.728 ( 0.010 -3.567 0.000) 3.567 3.746 ( -1.477 -5.585 0.000) 5.777 3.802 ( -1.736 6.181 0.000) 6.421 3.819 ( -1.051 0.833 0.000) 1.341 3.835 ( -0.356 -0.701 0.000) 0.786 3.950 ( -3.217 -6.196 0.000) 6.982 4.595 ( -0.073 2.396 0.000) 2.397 4.608 ( -0.233 3.881 0.000) 3.888 4.613 ( 0.598 0.833 0.000) 1.025 4.635 ( -0.020 1.675 0.000) 1.675 5.083 ( 1.019 1.006 0.000) 1.432 5.110 ( 0.947 -1.468 0.000) 1.747 5.169 ( -1.340 -0.201 0.000) 1.355 5.180 ( -0.954 -1.211 0.000) 1.541 5.271 ( 0.752 1.087 0.000) 1.322 5.276 ( -1.064 -0.437 0.000) 1.150 5.297 ( 0.242 -1.575 0.000) 1.593 5.300 ( -0.626 -2.678 0.000) 2.750 5.377 ( 0.565 0.541 0.000) 0.782 5.448 ( -0.902 -5.691 0.000) 5.762 5.505 ( -1.566 1.079 0.000) 1.901 5.550 ( -2.177 -3.256 0.000) 3.916 ======================= Grid point 27 (18/36) ======================= q-point: ( 0.40 0.45 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -0.788 6.550 0.000) 6.597 1.452 ( -1.512 6.637 0.000) 6.807 1.544 ( 0.321 -0.177 0.000) 0.366 1.565 ( -1.661 -3.688 0.000) 4.045 1.621 ( 0.631 0.426 0.000) 0.761 1.664 ( -3.427 4.468 0.000) 5.631 1.677 ( 3.328 -1.995 0.000) 3.880 1.766 ( -3.816 -4.222 0.000) 5.691 1.796 ( 2.866 5.684 0.000) 6.365 1.819 ( 5.335 1.038 0.000) 5.435 1.839 ( -1.767 4.390 0.000) 4.733 1.928 ( 1.825 -2.087 0.000) 2.772 1.929 ( 0.034 0.486 0.000) 0.487 1.941 ( 0.255 -1.443 0.000) 1.465 1.957 ( -4.963 -0.092 0.000) 4.964 2.015 ( -5.761 -0.496 0.000) 5.782 2.125 ( 1.320 3.671 0.000) 3.901 2.149 ( 0.032 1.101 0.000) 1.102 2.169 ( 1.509 0.292 0.000) 1.537 2.174 ( 2.981 -0.025 0.000) 2.981 2.244 ( 1.009 2.094 0.000) 2.324 2.274 ( 2.894 -0.574 0.000) 2.950 2.290 ( -1.354 3.543 0.000) 3.792 2.339 ( -2.423 -0.970 0.000) 2.610 2.372 ( 2.457 5.856 0.000) 6.351 2.414 ( -1.322 2.419 0.000) 2.757 2.463 ( 2.740 2.193 0.000) 3.509 2.481 ( 1.270 -2.203 0.000) 2.543 2.500 ( 0.868 -1.087 0.000) 1.391 2.514 ( -0.659 3.739 0.000) 3.797 2.545 ( 1.142 -8.934 0.000) 9.007 2.578 ( -1.327 -3.156 0.000) 3.424 2.748 ( 4.104 1.111 0.000) 4.251 2.837 ( 2.928 -6.232 0.000) 6.885 2.841 ( -3.747 3.621 0.000) 5.211 2.908 ( -1.718 -2.386 0.000) 2.940 2.983 ( 2.037 -0.521 0.000) 2.103 2.989 ( 0.297 -0.913 0.000) 0.960 3.006 ( -3.069 0.919 0.000) 3.203 3.034 ( -2.755 -1.313 0.000) 3.051 3.411 ( 2.086 1.736 0.000) 2.714 3.428 ( 2.867 0.090 0.000) 2.868 3.445 ( -0.387 5.082 0.000) 5.097 3.482 ( -1.008 1.621 0.000) 1.909 3.511 ( 2.215 4.059 0.000) 4.624 3.521 ( 1.207 4.397 0.000) 4.560 3.531 ( 0.278 3.581 0.000) 3.592 3.565 ( -3.043 0.312 0.000) 3.059 3.668 ( 1.247 0.979 0.000) 1.585 3.687 ( 0.647 -0.230 0.000) 0.687 3.708 ( -1.869 -2.696 0.000) 3.280 3.716 ( -1.199 -2.416 0.000) 2.697 3.780 ( -0.096 4.507 0.000) 4.508 3.793 ( -1.089 1.993 0.000) 2.271 3.836 ( 0.738 -1.890 0.000) 2.029 3.875 ( -2.929 -3.908 0.000) 4.884 4.597 ( 0.172 3.245 0.000) 3.250 4.602 ( -0.273 3.789 0.000) 3.799 4.625 ( 0.450 0.834 0.000) 0.948 4.632 ( -0.219 1.250 0.000) 1.269 5.111 ( 1.380 0.738 0.000) 1.565 5.136 ( 1.262 -1.510 0.000) 1.968 5.140 ( -1.299 0.162 0.000) 1.309 5.159 ( -0.956 -1.607 0.000) 1.870 5.258 ( -0.257 0.375 0.000) 0.455 5.269 ( -0.919 1.390 0.000) 1.666 5.291 ( -0.014 -2.434 0.000) 2.434 5.296 ( -0.189 -0.996 0.000) 1.013 5.416 ( 2.740 -1.865 0.000) 3.314 5.438 ( 0.392 -4.163 0.000) 4.182 5.464 ( -1.959 -0.849 0.000) 2.135 5.487 ( -3.302 -2.901 0.000) 4.395 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.000 0.000 18.881) 18.881 0.367 ( 0.000 0.000 18.999) 18.999 0.630 ( 0.000 0.000 32.805) 32.805 0.699 ( 0.000 0.000 -15.904) 15.904 0.701 ( 0.000 0.000 -17.411) 17.411 1.208 ( 0.000 0.000 -27.318) 27.318 1.234 ( 0.000 0.000 10.034) 10.034 1.288 ( 0.000 0.000 12.747) 12.747 1.407 ( 0.000 0.000 -8.141) 8.141 1.495 ( 0.000 0.000 -8.786) 8.786 1.536 ( 0.000 0.000 -0.040) 0.040 1.537 ( 0.000 0.000 -0.372) 0.372 1.600 ( 0.000 0.000 3.202) 3.202 1.651 ( 0.000 0.000 -1.425) 1.425 1.685 ( 0.000 0.000 3.889) 3.889 1.773 ( 0.000 0.000 -5.424) 5.424 1.909 ( 0.000 0.000 2.663) 2.663 1.926 ( 0.000 0.000 4.769) 4.769 1.974 ( 0.000 0.000 -2.426) 2.426 1.998 ( 0.000 0.000 -0.518) 0.518 2.016 ( 0.000 0.000 -1.545) 1.545 2.037 ( 0.000 0.000 -1.647) 1.647 2.228 ( 0.000 0.000 8.099) 8.099 2.277 ( 0.000 0.000 2.312) 2.312 2.293 ( 0.000 0.000 0.985) 0.985 2.307 ( 0.000 0.000 -0.459) 0.459 2.319 ( 0.000 0.000 -2.568) 2.568 2.338 ( 0.000 0.000 -3.400) 3.400 2.400 ( 0.000 0.000 6.946) 6.946 2.408 ( 0.000 0.000 3.625) 3.625 2.488 ( 0.000 0.000 -5.382) 5.382 2.564 ( 0.000 0.000 -6.968) 6.968 2.621 ( 0.000 0.000 7.201) 7.201 2.668 ( 0.000 0.000 1.731) 1.731 2.802 ( 0.000 0.000 0.561) 0.561 2.860 ( 0.000 0.000 -3.991) 3.991 2.875 ( 0.000 0.000 0.029) 0.029 2.876 ( 0.000 0.000 -0.031) 0.031 2.977 ( 0.000 0.000 4.240) 4.240 3.062 ( 0.000 0.000 -3.299) 3.299 3.064 ( 0.000 0.000 0.083) 0.083 3.066 ( 0.000 0.000 -0.161) 0.161 3.162 ( 0.000 0.000 -0.316) 0.316 3.176 ( 0.000 0.000 -0.837) 0.837 3.349 ( 0.000 0.000 0.737) 0.737 3.367 ( 0.000 0.000 -1.076) 1.076 3.407 ( 0.000 0.000 0.926) 0.926 3.421 ( 0.000 0.000 -0.544) 0.544 3.443 ( 0.000 0.000 0.710) 0.710 3.460 ( 0.000 0.000 -0.883) 0.883 3.710 ( 0.000 0.000 0.698) 0.698 3.746 ( 0.000 0.000 -3.439) 3.439 3.954 ( 0.000 0.000 5.412) 5.412 4.037 ( 0.000 0.000 -3.353) 3.353 4.398 ( 0.000 0.000 1.439) 1.439 4.421 ( 0.000 0.000 -0.834) 0.834 4.562 ( 0.000 0.000 0.475) 0.475 4.578 ( 0.000 0.000 -1.286) 1.286 4.581 ( 0.000 0.000 1.755) 1.755 4.609 ( 0.000 0.000 -0.870) 0.870 4.991 ( 0.000 0.000 0.200) 0.200 4.995 ( 0.000 0.000 -0.213) 0.213 5.106 ( 0.000 0.000 0.171) 0.171 5.109 ( 0.000 0.000 -0.158) 0.158 5.113 ( 0.000 0.000 1.496) 1.496 5.154 ( 0.000 0.000 -2.731) 2.731 5.340 ( 0.000 0.000 4.449) 4.449 5.424 ( 0.000 0.000 -4.229) 4.229 5.617 ( 0.000 0.000 2.366) 2.366 5.654 ( 0.000 0.000 -1.437) 1.437 5.971 ( 0.000 0.000 0.202) 0.202 5.976 ( 0.000 0.000 -0.202) 0.202 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 12.963 0.000 10.669) 16.789 0.578 ( 15.423 0.000 10.844) 18.854 0.758 ( 5.671 0.000 -15.973) 16.950 0.816 ( 8.970 0.000 -13.467) 16.181 0.964 ( 22.853 0.000 20.998) 31.035 1.233 ( 7.242 0.000 3.158) 7.901 1.336 ( 3.781 0.000 10.766) 11.411 1.425 ( -2.623 0.000 -2.983) 3.972 1.458 ( 4.474 0.000 -11.693) 12.520 1.491 ( -1.515 0.000 -3.916) 4.198 1.527 ( -0.557 0.000 0.768) 0.949 1.531 ( -1.617 0.000 -2.998) 3.406 1.571 ( 3.498 0.000 -5.290) 6.342 1.592 ( 1.299 0.000 -6.287) 6.419 1.669 ( 1.751 0.000 6.946) 7.164 1.788 ( 3.885 0.000 -4.997) 6.330 1.868 ( -4.251 0.000 5.084) 6.627 1.958 ( -3.258 0.000 -4.230) 5.339 1.981 ( 2.047 0.000 4.712) 5.138 2.020 ( 0.543 0.000 1.750) 1.832 2.057 ( 2.489 0.000 -2.120) 3.269 2.057 ( 3.089 0.000 -2.251) 3.821 2.193 ( -3.037 0.000 4.091) 5.096 2.206 ( -6.423 0.000 2.638) 6.944 2.248 ( -4.962 0.000 -1.603) 5.215 2.252 ( -0.094 0.000 0.214) 0.233 2.273 ( -3.264 0.000 -0.758) 3.351 2.307 ( -2.135 0.000 -3.844) 4.398 2.383 ( -1.460 0.000 4.157) 4.406 2.405 ( 1.231 0.000 7.474) 7.575 2.466 ( -1.403 0.000 -3.028) 3.337 2.535 ( -1.938 0.000 -2.549) 3.202 2.610 ( -3.783 0.000 5.441) 6.627 2.654 ( 0.307 0.000 1.535) 1.565 2.782 ( -7.488 0.000 3.870) 8.429 2.857 ( -3.061 0.000 -4.497) 5.440 2.906 ( -2.891 0.000 -2.049) 3.543 2.921 ( 3.452 0.000 0.085) 3.453 2.922 ( 3.511 0.000 -0.075) 3.512 2.954 ( -3.067 0.000 -4.751) 5.655 3.059 ( -0.468 0.000 0.212) 0.514 3.064 ( -0.337 0.000 -0.266) 0.429 3.141 ( -3.045 0.000 2.315) 3.825 3.178 ( -2.350 0.000 -2.080) 3.138 3.350 ( 0.103 0.000 0.658) 0.666 3.366 ( -0.111 0.000 -0.968) 0.974 3.409 ( 0.243 0.000 0.876) 0.909 3.423 ( 0.117 0.000 -0.538) 0.551 3.468 ( 0.956 0.000 0.389) 1.033 3.493 ( 3.047 0.000 -2.524) 3.956 3.658 ( -3.304 0.000 1.265) 3.538 3.714 ( -2.576 0.000 -4.251) 4.970 4.021 ( 4.380 0.000 3.454) 5.578 4.079 ( 3.168 0.000 -2.247) 3.884 4.229 ( -6.069 0.000 8.458) 10.410 4.326 ( -4.768 0.000 -2.485) 5.377 4.578 ( 1.363 0.000 0.396) 1.419 4.582 ( 0.925 0.000 0.128) 0.933 4.665 ( 5.190 0.000 2.861) 5.926 4.750 ( 3.566 0.000 -5.587) 6.628 4.991 ( 0.036 0.000 0.162) 0.166 4.995 ( -0.037 0.000 -0.171) 0.175 5.106 ( 0.043 0.000 0.138) 0.144 5.109 ( -0.014 0.000 -0.129) 0.130 5.163 ( 2.145 0.000 -1.762) 2.776 5.176 ( 1.667 0.000 -2.602) 3.090 5.334 ( -0.099 0.000 4.426) 4.427 5.410 ( -1.845 0.000 -3.565) 4.014 5.684 ( 4.649 0.000 1.119) 4.781 5.708 ( 4.221 0.000 -1.132) 4.370 5.916 ( -2.979 0.000 3.607) 4.678 5.955 ( -1.809 0.000 -1.026) 2.080 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 16.213 0.000 2.401) 16.390 0.898 ( 11.935 0.000 4.276) 12.678 0.945 ( 10.412 0.000 -9.711) 14.237 0.993 ( 4.319 0.000 -5.012) 6.616 1.185 ( -13.032 0.000 1.051) 13.074 1.234 ( -12.181 0.000 -3.933) 12.801 1.382 ( -0.266 0.000 1.463) 1.487 1.423 ( -3.940 0.000 -2.359) 4.592 1.443 ( 14.532 0.000 10.321) 17.824 1.499 ( 16.874 0.000 7.763) 18.574 1.561 ( 4.711 0.000 4.857) 6.767 1.633 ( -3.650 0.000 5.751) 6.812 1.644 ( 0.388 0.000 -2.627) 2.656 1.707 ( 3.768 0.000 -6.148) 7.211 1.794 ( -0.295 0.000 2.176) 2.196 1.819 ( 5.932 0.000 -4.376) 7.372 1.871 ( -4.774 0.000 -5.152) 7.024 1.875 ( 5.316 0.000 -7.723) 9.375 2.000 ( 0.873 0.000 4.857) 4.934 2.030 ( 0.635 0.000 2.654) 2.728 2.068 ( -1.564 0.000 0.856) 1.783 2.086 ( -1.290 0.000 1.183) 1.750 2.086 ( -1.588 0.000 -1.810) 2.408 2.128 ( -4.439 0.000 2.889) 5.297 2.137 ( -4.286 0.000 -2.188) 4.812 2.161 ( -0.763 0.000 1.466) 1.653 2.234 ( -4.339 0.000 -4.212) 6.047 2.260 ( -5.460 0.000 -7.097) 8.954 2.367 ( 1.005 0.000 2.222) 2.438 2.404 ( -1.776 0.000 -0.082) 1.778 2.430 ( -1.191 0.000 2.473) 2.745 2.469 ( -3.233 0.000 -1.719) 3.662 2.565 ( 2.758 0.000 3.194) 4.220 2.620 ( -0.261 0.000 -2.330) 2.345 2.680 ( -2.039 0.000 5.170) 5.557 2.754 ( -4.850 0.000 -2.382) 5.403 2.881 ( 0.188 0.000 4.609) 4.612 2.920 ( -1.811 0.000 2.656) 3.215 2.993 ( 2.827 0.000 0.207) 2.834 2.998 ( 2.958 0.000 -0.245) 2.968 3.040 ( -1.342 0.000 0.327) 1.381 3.046 ( -1.363 0.000 -0.298) 1.396 3.082 ( -1.162 0.000 -2.232) 2.516 3.100 ( -2.872 0.000 -4.429) 5.278 3.355 ( 0.296 0.000 0.310) 0.428 3.362 ( -0.296 0.000 -0.368) 0.472 3.417 ( 0.383 0.000 0.342) 0.513 3.423 ( -0.151 0.000 -0.278) 0.316 3.491 ( 1.166 0.000 2.063) 2.369 3.519 ( -0.870 0.000 0.726) 1.133 3.613 ( 0.082 0.000 -2.130) 2.132 3.651 ( -2.818 0.000 -4.283) 5.127 4.102 ( 2.760 0.000 3.502) 4.459 4.141 ( 0.079 0.000 2.827) 2.828 4.168 ( 1.478 0.000 0.511) 1.564 4.235 ( -3.534 0.000 -3.055) 4.672 4.601 ( 0.607 0.000 -0.100) 0.615 4.602 ( 0.586 0.000 -0.145) 0.603 4.761 ( 3.072 0.000 1.743) 3.532 4.789 ( 0.337 0.000 -1.028) 1.082 4.992 ( 0.058 0.000 0.063) 0.085 4.994 ( -0.058 0.000 -0.064) 0.086 5.108 ( 0.056 0.000 0.052) 0.076 5.109 ( -0.038 0.000 -0.050) 0.063 5.194 ( 0.917 0.000 -2.215) 2.397 5.201 ( 0.365 0.000 -2.839) 2.862 5.339 ( 0.655 0.000 2.716) 2.794 5.365 ( -1.772 0.000 0.032) 1.772 5.778 ( 3.748 0.000 1.406) 4.003 5.803 ( 3.628 0.000 -0.844) 3.725 5.861 ( -1.928 0.000 2.293) 2.996 5.900 ( -3.167 0.000 -1.505) 3.506 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 12.546 11.957) 17.331 0.559 ( 0.000 15.344 11.132) 18.957 0.768 ( 0.000 6.526 -14.568) 15.963 0.802 ( 0.000 9.407 -12.595) 15.720 0.945 ( 0.000 24.722 21.090) 32.496 1.252 ( 0.000 2.513 9.565) 9.890 1.297 ( 0.000 5.704 2.507) 6.231 1.410 ( 0.000 13.605 -18.267) 22.777 1.455 ( 0.000 4.375 -5.223) 6.813 1.507 ( 0.000 1.303 -5.040) 5.206 1.605 ( 0.000 1.025 3.677) 3.817 1.647 ( 0.000 4.430 0.476) 4.456 1.665 ( 0.000 10.105 -0.627) 10.124 1.673 ( 0.000 4.826 -1.515) 5.058 1.726 ( 0.000 5.918 1.149) 6.028 1.788 ( 0.000 2.705 -4.620) 5.353 1.884 ( 0.000 -0.650 2.182) 2.277 1.942 ( 0.000 -0.676 -2.548) 2.636 1.989 ( 0.000 3.850 3.720) 5.354 2.008 ( 0.000 0.669 1.136) 1.319 2.092 ( 0.000 4.677 -2.080) 5.118 2.093 ( 0.000 4.006 -0.940) 4.115 2.227 ( 0.000 -1.421 3.813) 4.069 2.236 ( 0.000 1.556 3.790) 4.097 2.293 ( 0.000 -0.741 0.497) 0.892 2.301 ( 0.000 -1.213 0.183) 1.227 2.331 ( 0.000 -0.442 -1.954) 2.003 2.336 ( 0.000 1.966 -1.254) 2.332 2.398 ( 0.000 0.033 1.335) 1.335 2.408 ( 0.000 0.859 8.616) 8.659 2.457 ( 0.000 -2.425 -4.293) 4.931 2.555 ( 0.000 -0.228 -4.978) 4.983 2.591 ( 0.000 -1.657 4.694) 4.978 2.595 ( 0.000 -2.464 1.384) 2.826 2.740 ( 0.000 -3.611 3.526) 5.047 2.816 ( 0.000 -1.335 0.286) 1.366 2.855 ( 0.000 -1.668 -0.150) 1.674 2.896 ( 0.000 -0.662 -5.752) 5.790 2.981 ( 0.000 -0.554 3.094) 3.144 3.031 ( 0.000 -2.903 -1.105) 3.106 3.134 ( 0.000 3.971 -0.559) 4.011 3.157 ( 0.000 3.556 -1.768) 3.971 3.202 ( 0.000 5.803 0.438) 5.820 3.203 ( 0.000 5.012 0.351) 5.024 3.392 ( 0.000 2.786 0.606) 2.851 3.408 ( 0.000 2.053 -0.866) 2.228 3.438 ( 0.000 0.044 0.551) 0.553 3.452 ( 0.000 0.040 -0.869) 0.870 3.469 ( 0.000 2.982 -0.342) 3.002 3.469 ( 0.000 1.831 -0.625) 1.935 3.692 ( 0.000 -0.803 2.804) 2.917 3.771 ( 0.000 0.804 -4.983) 5.048 3.938 ( 0.000 -1.234 2.724) 2.990 4.008 ( 0.000 -2.774 -3.298) 4.310 4.220 ( 0.000 -8.729 7.023) 11.203 4.300 ( 0.000 -7.441 -2.059) 7.720 4.536 ( 0.000 -2.148 0.881) 2.321 4.554 ( 0.000 -2.149 -1.035) 2.385 4.566 ( 0.000 -0.229 1.084) 1.108 4.584 ( 0.000 -1.492 -0.557) 1.593 5.069 ( 0.000 1.791 1.530) 2.356 5.093 ( 0.000 2.972 2.244) 3.724 5.119 ( 0.000 0.031 -3.217) 3.217 5.136 ( 0.000 3.652 -2.224) 4.276 5.233 ( 0.000 8.166 1.553) 8.313 5.281 ( 0.000 4.398 -0.460) 4.422 5.369 ( 0.000 4.607 -4.177) 6.218 5.411 ( 0.000 -1.208 -3.850) 4.035 5.595 ( 0.000 -2.107 2.280) 3.104 5.631 ( 0.000 -2.284 -1.350) 2.653 5.895 ( 0.000 -4.944 3.032) 5.800 5.928 ( 0.000 -4.174 -0.876) 4.265 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.09 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 7.543 10.211 11.036) 16.821 0.647 ( 11.787 8.459 9.447) 17.313 0.835 ( 4.276 7.616 -12.926) 15.600 0.857 ( 8.333 4.895 -11.867) 15.304 1.183 ( 15.087 16.600 13.786) 26.330 1.316 ( 4.287 3.718 7.453) 9.368 1.381 ( 1.060 3.481 1.228) 3.841 1.431 ( 1.761 5.029 -1.606) 5.565 1.478 ( 0.645 3.743 -4.148) 5.625 1.554 ( -0.536 4.678 0.662) 4.754 1.598 ( -0.298 4.240 -5.328) 6.816 1.626 ( -0.775 4.475 -2.307) 5.094 1.655 ( 0.686 7.888 -1.583) 8.075 1.672 ( 3.139 8.148 -5.429) 10.282 1.707 ( 3.433 7.412 1.318) 8.274 1.792 ( 3.333 1.614 -4.335) 5.702 1.861 ( -3.577 -0.403 4.588) 5.832 1.949 ( -3.118 0.142 -3.063) 4.373 1.989 ( 1.569 0.361 3.343) 3.710 2.043 ( 2.276 1.455 -0.857) 2.834 2.063 ( 0.189 2.830 1.419) 3.172 2.131 ( 0.376 3.922 -3.324) 5.155 2.195 ( -2.259 1.786 3.302) 4.381 2.222 ( -3.153 -0.553 1.853) 3.699 2.268 ( -3.355 1.747 -0.662) 3.840 2.278 ( -4.076 1.861 -0.205) 4.485 2.288 ( 2.205 1.850 -0.730) 2.969 2.306 ( -1.241 -0.229 -3.398) 3.625 2.374 ( -1.361 -0.026 2.759) 3.076 2.408 ( 0.344 0.906 5.807) 5.887 2.451 ( -0.279 -0.479 -1.819) 1.902 2.512 ( -1.701 -1.284 -1.220) 2.456 2.582 ( -1.867 -1.612 5.009) 5.584 2.641 ( 0.306 -0.907 0.223) 0.983 2.777 ( 1.415 -4.189 0.774) 4.489 2.801 ( -5.152 1.335 2.848) 6.036 2.841 ( -2.330 -3.073 -1.541) 4.153 2.914 ( -1.651 -1.021 -5.293) 5.638 2.945 ( 2.573 0.907 0.882) 2.867 2.974 ( 0.265 0.545 -1.928) 2.021 3.109 ( -2.500 2.056 3.043) 4.443 3.157 ( -1.702 1.856 -0.607) 2.591 3.169 ( -1.504 6.584 -0.705) 6.791 3.191 ( -1.529 5.363 -1.285) 5.723 3.390 ( -0.002 2.534 1.089) 2.758 3.412 ( -0.036 2.607 -1.170) 2.857 3.451 ( 0.706 1.133 0.846) 1.580 3.455 ( 0.482 -0.372 0.319) 0.688 3.475 ( 0.385 2.959 -0.629) 3.050 3.492 ( 1.867 0.975 -2.565) 3.319 3.647 ( -3.436 -0.232 2.871) 4.484 3.726 ( -3.662 1.210 -4.965) 6.287 3.986 ( 3.572 -3.045 3.172) 5.664 4.046 ( 2.947 -3.167 -2.471) 4.982 4.152 ( -3.488 -5.533 7.265) 9.776 4.255 ( -3.364 -6.027 -3.565) 7.769 4.555 ( 1.143 -2.000 0.340) 2.328 4.562 ( 0.633 -1.615 -0.412) 1.783 4.623 ( 4.208 -3.051 1.595) 5.437 4.654 ( 4.347 -4.898 -1.455) 6.709 5.067 ( -0.229 3.466 0.998) 3.614 5.079 ( -0.795 3.427 0.641) 3.576 5.135 ( 0.848 1.649 -1.178) 2.196 5.142 ( 0.662 2.310 -2.280) 3.312 5.216 ( -1.213 5.912 0.883) 6.099 5.254 ( -2.212 5.808 -2.931) 6.872 5.325 ( -1.250 -0.555 3.292) 3.565 5.394 ( -2.147 -1.470 -3.461) 4.330 5.660 ( 4.357 -2.283 1.072) 5.034 5.683 ( 4.033 -2.403 -1.078) 4.817 5.869 ( -1.847 -3.723 3.351) 5.339 5.912 ( -1.486 -3.877 -1.298) 4.350 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.09 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 13.173 3.536 3.452) 14.069 0.948 ( 12.661 4.727 2.711) 13.784 0.995 ( 9.398 3.352 -6.012) 11.650 1.078 ( 8.658 6.714 -4.449) 11.825 1.209 ( -7.871 1.418 -0.592) 8.019 1.246 ( -7.626 0.740 -4.166) 8.721 1.334 ( -10.289 -0.393 1.998) 10.488 1.388 ( -6.527 3.634 -2.810) 7.981 1.506 ( 6.222 3.656 9.934) 12.279 1.620 ( 0.244 3.403 7.042) 7.825 1.641 ( 3.928 5.034 3.977) 7.522 1.674 ( 3.473 7.071 -1.776) 8.075 1.728 ( 8.407 5.112 0.752) 9.868 1.744 ( 1.073 5.804 1.634) 6.124 1.805 ( 2.410 1.849 -2.975) 4.252 1.863 ( 1.861 2.851 -1.832) 3.866 1.871 ( -2.074 1.542 -5.066) 5.687 1.949 ( 10.936 8.040 -5.796) 14.759 2.026 ( 0.747 2.217 2.932) 3.751 2.066 ( 0.163 4.017 3.715) 5.474 2.082 ( 0.736 1.563 -0.951) 1.972 2.091 ( -3.048 0.730 0.474) 3.170 2.134 ( -2.710 3.974 -0.588) 4.846 2.146 ( -2.577 1.863 -0.540) 3.226 2.183 ( -2.287 2.882 1.055) 3.828 2.204 ( -2.476 3.711 -0.956) 4.563 2.274 ( -2.511 2.797 -2.164) 4.337 2.315 ( -3.374 3.650 -5.763) 7.610 2.364 ( 1.415 0.188 1.008) 1.748 2.388 ( -1.067 -1.101 -0.702) 1.686 2.445 ( -3.571 2.644 1.724) 4.766 2.461 ( -2.980 0.229 -0.532) 3.036 2.555 ( 3.686 -0.149 3.189) 4.876 2.607 ( 0.077 -0.659 -2.120) 2.222 2.684 ( -3.219 0.556 4.579) 5.625 2.748 ( -5.202 -0.716 -2.244) 5.710 2.815 ( 1.455 -4.154 4.295) 6.150 2.864 ( -2.339 -2.715 1.493) 3.882 3.016 ( 2.683 0.468 -0.150) 2.728 3.035 ( 1.844 -0.333 -1.144) 2.195 3.081 ( 1.275 5.029 0.897) 5.265 3.113 ( -1.085 3.408 -1.846) 4.025 3.128 ( -1.944 5.628 -0.775) 6.005 3.147 ( -2.491 6.258 -1.703) 6.948 3.394 ( 0.446 2.557 0.502) 2.644 3.406 ( -0.516 2.846 -0.716) 2.980 3.462 ( 0.330 2.929 0.705) 3.031 3.466 ( 0.296 0.735 1.085) 1.343 3.485 ( 1.067 2.169 0.848) 2.562 3.520 ( -0.625 0.893 0.101) 1.095 3.586 ( -0.384 -1.733 -1.013) 2.044 3.637 ( -3.919 -0.544 -4.196) 5.767 4.057 ( 2.584 -4.149 3.686) 6.123 4.098 ( -1.131 -4.093 4.268) 6.020 4.120 ( 2.721 -4.270 -1.681) 5.335 4.184 ( -3.001 -4.756 -3.400) 6.572 4.574 ( 0.503 -2.257 -0.248) 2.326 4.575 ( 0.376 -2.103 -0.474) 2.188 4.706 ( 2.657 -4.644 1.354) 5.519 4.721 ( 1.362 -5.305 -0.117) 5.478 5.061 ( -0.123 4.998 0.177) 5.002 5.065 ( -0.441 4.810 -0.078) 4.831 5.151 ( 0.742 3.290 -0.049) 3.373 5.159 ( 0.387 3.533 -0.805) 3.644 5.196 ( -0.207 0.988 -1.011) 1.429 5.213 ( -1.450 1.726 -2.455) 3.333 5.319 ( 0.483 -1.889 2.555) 3.214 5.345 ( -1.905 -1.880 -0.149) 2.681 5.748 ( 3.468 -2.811 1.328) 4.658 5.771 ( 3.161 -2.953 -0.787) 4.397 5.828 ( -1.476 -2.955 1.981) 3.852 5.864 ( -2.808 -3.305 -1.461) 4.576 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 15.779 4.694) 16.463 0.885 ( 0.000 15.163 0.628) 15.176 0.969 ( 0.000 13.336 -4.844) 14.188 1.028 ( 0.000 11.731 -6.403) 13.365 1.334 ( 0.000 7.318 8.523) 11.233 1.423 ( 0.000 6.972 0.968) 7.039 1.482 ( 0.000 22.117 10.815) 24.619 1.561 ( 0.000 5.623 -2.541) 6.170 1.564 ( 0.000 4.274 -1.529) 4.539 1.636 ( 0.000 4.002 0.486) 4.032 1.697 ( 0.000 6.033 0.938) 6.106 1.746 ( 0.000 5.726 -6.535) 8.689 1.760 ( 0.000 3.157 -2.010) 3.743 1.815 ( 0.000 15.247 -10.339) 18.422 1.879 ( 0.000 0.108 2.859) 2.861 1.920 ( 0.000 2.620 -0.553) 2.678 1.938 ( 0.000 9.254 2.887) 9.694 1.982 ( 0.000 4.304 -1.395) 4.525 2.036 ( 0.000 4.647 0.598) 4.685 2.068 ( 0.000 3.674 -1.954) 4.162 2.135 ( 0.000 1.546 1.828) 2.394 2.180 ( 0.000 2.562 -2.960) 3.915 2.214 ( 0.000 0.807 1.767) 1.943 2.241 ( 0.000 -2.539 -0.262) 2.552 2.300 ( 0.000 0.008 2.473) 2.473 2.319 ( 0.000 3.708 1.303) 3.930 2.336 ( 0.000 2.760 -1.511) 3.146 2.362 ( 0.000 -0.403 -3.055) 3.081 2.428 ( 0.000 1.930 0.011) 1.930 2.435 ( 0.000 1.221 -1.539) 1.964 2.454 ( 0.000 5.124 7.943) 9.452 2.561 ( 0.000 -0.029 3.084) 3.084 2.583 ( 0.000 2.992 -5.977) 6.684 2.586 ( 0.000 1.313 3.051) 3.322 2.677 ( 0.000 -2.931 4.880) 5.692 2.803 ( 0.000 -3.099 -0.054) 3.100 2.837 ( 0.000 1.219 -0.082) 1.222 2.848 ( 0.000 -1.433 -5.207) 5.401 2.949 ( 0.000 -2.102 0.982) 2.320 2.974 ( 0.000 -1.707 -1.719) 2.422 3.215 ( 0.000 4.034 -0.077) 4.034 3.222 ( 0.000 3.691 -0.538) 3.730 3.334 ( 0.000 6.015 1.344) 6.163 3.349 ( 0.000 5.667 -0.221) 5.671 3.404 ( 0.000 -2.274 0.416) 2.312 3.411 ( 0.000 -1.742 -0.104) 1.745 3.440 ( 0.000 0.012 0.023) 0.026 3.442 ( 0.000 1.911 -0.137) 1.916 3.525 ( 0.000 3.596 -0.130) 3.599 3.531 ( 0.000 3.167 -0.922) 3.299 3.704 ( 0.000 1.489 3.480) 3.785 3.748 ( 0.000 -2.663 -0.436) 2.698 3.911 ( 0.000 -1.622 -1.068) 1.942 3.936 ( 0.000 -3.925 -2.597) 4.706 4.102 ( 0.000 -3.542 3.307) 4.846 4.156 ( 0.000 -6.173 -2.217) 6.559 4.492 ( 0.000 -1.739 0.662) 1.861 4.504 ( 0.000 -2.234 -0.621) 2.319 4.559 ( 0.000 -0.987 0.483) 1.099 4.563 ( 0.000 -0.051 0.005) 0.051 5.068 ( 0.000 -0.279 1.596) 1.621 5.114 ( 0.000 -0.322 -3.333) 3.348 5.176 ( 0.000 3.228 1.595) 3.601 5.204 ( 0.000 2.693 -1.047) 2.890 5.293 ( 0.000 -0.643 4.433) 4.479 5.368 ( 0.000 2.748 -1.964) 3.377 5.384 ( 0.000 0.412 -0.150) 0.439 5.432 ( 0.000 0.765 -3.602) 3.683 5.537 ( 0.000 -3.387 2.026) 3.946 5.566 ( 0.000 -3.928 -0.830) 4.014 5.808 ( 0.000 -3.799 1.232) 3.994 5.830 ( 0.000 -5.135 -0.887) 5.211 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.18 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 4.097 13.805 5.865) 15.549 0.901 ( 3.007 15.177 6.567) 16.808 1.017 ( 4.794 10.358 -9.308) 14.728 1.051 ( 3.185 12.669 -7.115) 14.875 1.369 ( 3.116 3.179 5.816) 7.324 1.435 ( 1.655 7.101 -0.834) 7.339 1.448 ( -6.865 4.316 0.594) 8.131 1.549 ( -3.567 3.401 -5.065) 7.067 1.631 ( 3.131 6.372 4.167) 8.233 1.663 ( 4.188 5.691 5.055) 8.688 1.729 ( 1.193 9.281 -0.608) 9.377 1.739 ( -4.805 4.619 1.181) 6.769 1.770 ( -0.256 2.461 -1.187) 2.744 1.821 ( 4.317 9.241 0.063) 10.199 1.835 ( 1.582 3.687 -0.665) 4.067 1.930 ( -1.054 3.897 4.481) 6.031 1.953 ( 5.419 13.750 -6.450) 16.126 2.018 ( 0.942 5.243 -4.438) 6.934 2.027 ( 0.399 5.895 2.553) 6.437 2.082 ( 1.197 3.375 -2.863) 4.585 2.147 ( 2.069 4.480 1.623) 5.195 2.185 ( -1.289 -1.429 -0.481) 1.984 2.189 ( -2.521 0.914 1.074) 2.889 2.226 ( 0.074 0.754 -1.763) 1.919 2.298 ( -0.407 1.130 -0.438) 1.278 2.316 ( -1.094 2.659 -0.434) 2.908 2.317 ( -1.616 1.673 -0.716) 2.434 2.337 ( 0.668 2.543 -1.447) 3.001 2.405 ( -1.185 2.769 0.923) 3.150 2.434 ( -1.703 1.158 -1.404) 2.493 2.486 ( 1.494 4.110 3.425) 5.555 2.527 ( -1.320 2.384 0.419) 2.757 2.575 ( 2.013 2.206 4.297) 5.233 2.630 ( 0.018 -0.013 0.429) 0.429 2.710 ( 1.821 -1.698 1.804) 3.075 2.793 ( -3.826 -1.532 -1.488) 4.382 2.835 ( -0.776 0.340 1.579) 1.792 2.891 ( 4.252 -3.493 -3.927) 6.760 2.943 ( 1.086 1.089 1.068) 1.873 2.968 ( -0.540 1.604 -1.705) 2.402 3.184 ( -1.895 4.796 0.741) 5.210 3.204 ( -0.678 3.739 -1.389) 4.046 3.311 ( -1.907 6.381 1.552) 6.839 3.341 ( -1.008 6.453 -1.523) 6.706 3.401 ( -0.135 -1.536 1.221) 1.967 3.415 ( -0.624 -2.207 -0.224) 2.305 3.428 ( 0.067 -0.912 0.040) 0.916 3.446 ( 0.737 -0.717 -0.965) 1.410 3.537 ( 0.896 3.709 0.669) 3.874 3.557 ( 1.390 4.116 -1.135) 4.491 3.679 ( -2.114 2.807 3.435) 4.914 3.738 ( -1.577 -0.793 -1.966) 2.642 3.921 ( 1.009 -2.934 0.374) 3.125 3.959 ( 1.846 -5.067 -2.470) 5.931 4.050 ( -3.416 -4.053 4.309) 6.831 4.121 ( -2.868 -6.540 -2.941) 7.723 4.509 ( 1.034 -2.068 0.360) 2.340 4.518 ( 1.057 -2.405 -0.635) 2.702 4.571 ( 1.152 -1.928 1.083) 2.493 4.584 ( 1.685 -2.003 -0.308) 2.636 5.081 ( 1.162 -0.125 1.392) 1.818 5.123 ( 0.664 0.017 -3.036) 3.108 5.181 ( 0.561 3.149 1.267) 3.441 5.206 ( 0.217 2.775 -1.056) 2.977 5.283 ( -0.712 -1.285 3.956) 4.220 5.331 ( -3.048 4.359 0.776) 5.375 5.346 ( -2.754 -0.453 -2.161) 3.530 5.366 ( -4.113 0.269 -2.378) 4.759 5.598 ( 3.810 -3.629 1.075) 5.371 5.618 ( 3.763 -3.784 -0.833) 5.401 5.791 ( -1.450 -3.819 1.569) 4.376 5.818 ( -1.149 -5.057 -1.077) 5.296 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.18 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 8.364 8.489 5.509) 13.129 1.059 ( 8.645 6.426 5.275) 11.994 1.117 ( 4.365 8.832 -8.448) 12.978 1.193 ( 3.587 3.408 -7.009) 8.579 1.259 ( -3.983 6.895 2.476) 8.339 1.336 ( -8.286 5.690 -2.376) 10.329 1.370 ( -6.032 3.910 0.793) 7.232 1.457 ( -8.005 3.515 -4.791) 9.969 1.618 ( 3.990 5.317 7.845) 10.283 1.695 ( 2.860 2.630 4.259) 5.765 1.746 ( -0.166 4.961 3.104) 5.854 1.757 ( 2.171 3.607 0.688) 4.266 1.851 ( 2.234 5.215 -0.137) 5.675 1.873 ( 0.216 7.115 -0.590) 7.143 1.891 ( -0.162 4.162 -5.105) 6.589 1.946 ( 0.907 5.887 -1.777) 6.216 1.970 ( 1.444 5.745 1.433) 6.094 2.065 ( 1.449 2.098 -1.554) 2.986 2.088 ( -0.009 1.369 2.119) 2.523 2.118 ( 0.442 2.913 2.164) 3.656 2.151 ( 2.209 2.661 -0.016) 3.459 2.173 ( 0.648 4.961 2.099) 5.425 2.185 ( 2.934 5.196 -3.367) 6.852 2.231 ( 0.040 4.111 -2.063) 4.599 2.273 ( -0.669 4.349 0.500) 4.428 2.299 ( 0.346 4.094 -1.861) 4.510 2.303 ( -0.905 2.609 1.196) 3.009 2.351 ( -2.666 1.753 -3.129) 4.469 2.389 ( -0.345 2.619 0.141) 2.645 2.393 ( 1.174 3.885 0.057) 4.059 2.516 ( -1.109 4.127 1.243) 4.451 2.526 ( -0.969 1.985 1.016) 2.431 2.593 ( 1.963 3.315 0.166) 3.857 2.610 ( 2.840 1.610 -1.193) 3.476 2.706 ( -4.791 1.725 1.216) 5.235 2.726 ( -4.246 1.566 -1.051) 4.646 2.792 ( 1.951 2.733 4.977) 6.003 2.874 ( -3.984 3.374 -2.361) 5.730 3.000 ( 2.333 -2.215 -0.488) 3.253 3.002 ( 1.768 -1.261 -0.446) 2.217 3.203 ( 3.489 6.149 -0.125) 7.071 3.210 ( 1.337 5.701 -0.909) 5.925 3.261 ( -2.381 6.455 1.296) 7.001 3.293 ( -3.366 6.980 -1.898) 7.979 3.397 ( 0.018 -1.824 0.771) 1.980 3.403 ( -0.396 -2.179 0.435) 2.257 3.443 ( 1.143 -2.247 0.536) 2.577 3.461 ( 0.037 -3.108 -0.374) 3.131 3.560 ( 1.343 4.064 0.351) 4.294 3.577 ( 0.434 4.336 -0.837) 4.437 3.630 ( -1.425 5.117 1.407) 5.495 3.669 ( -3.980 3.207 -2.280) 5.597 3.953 ( 1.770 -5.531 2.554) 6.344 3.992 ( -1.740 -5.889 3.087) 6.873 4.006 ( 2.080 -6.614 -1.953) 7.203 4.057 ( -2.611 -7.309 -2.842) 8.265 4.526 ( 0.520 -2.132 -0.069) 2.196 4.531 ( 0.069 -1.968 -0.746) 2.106 4.606 ( 1.482 -4.423 1.174) 4.810 4.615 ( 0.730 -4.348 0.148) 4.412 5.113 ( 1.576 0.500 0.454) 1.714 5.133 ( -0.040 0.968 -1.621) 1.889 5.206 ( 1.775 2.604 0.265) 3.162 5.218 ( 1.129 2.703 -0.724) 3.018 5.258 ( -2.949 2.135 0.481) 3.672 5.267 ( -2.693 0.867 -0.311) 2.846 5.280 ( -0.580 0.717 1.217) 1.527 5.302 ( -1.925 -1.521 -0.540) 2.512 5.675 ( 3.091 -4.092 1.115) 5.247 5.696 ( 2.606 -4.258 -0.796) 5.055 5.754 ( -1.393 -4.079 1.285) 4.498 5.779 ( -2.269 -4.760 -1.120) 5.390 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 0.000 14.619 1.407) 14.686 1.166 ( 0.000 13.160 -4.299) 13.845 1.248 ( 0.000 9.598 0.651) 9.620 1.262 ( 0.000 13.752 -0.512) 13.761 1.479 ( 0.000 5.908 6.477) 8.767 1.561 ( 0.000 5.678 -0.925) 5.753 1.650 ( 0.000 5.183 -2.287) 5.665 1.661 ( 0.000 4.180 -2.354) 4.797 1.734 ( 0.000 6.761 1.895) 7.021 1.734 ( 0.000 4.902 -0.532) 4.930 1.801 ( 0.000 2.744 -1.144) 2.973 1.823 ( 0.000 4.957 -3.024) 5.807 1.839 ( 0.000 1.219 2.038) 2.375 1.889 ( 0.000 -1.631 -3.038) 3.448 1.996 ( 0.000 0.296 6.488) 6.494 1.996 ( 0.000 0.156 3.408) 3.411 2.048 ( 0.000 -0.324 -0.955) 1.008 2.065 ( 0.000 5.164 1.071) 5.274 2.137 ( 0.000 -1.961 -2.821) 3.435 2.145 ( 0.000 3.447 3.427) 4.861 2.165 ( 0.000 9.850 -4.944) 11.021 2.204 ( 0.000 -1.325 4.713) 4.896 2.227 ( 0.000 11.623 -1.502) 11.719 2.309 ( 0.000 0.964 -5.472) 5.556 2.340 ( 0.000 3.684 2.394) 4.394 2.368 ( 0.000 3.182 -0.052) 3.182 2.369 ( 0.000 0.313 2.123) 2.146 2.377 ( 0.000 1.409 -0.567) 1.519 2.445 ( 0.000 1.649 -0.896) 1.877 2.469 ( 0.000 1.409 -0.579) 1.524 2.594 ( 0.000 -1.284 2.212) 2.558 2.598 ( 0.000 3.138 3.009) 4.347 2.641 ( 0.000 8.117 -0.583) 8.138 2.677 ( 0.000 -6.676 -5.128) 8.418 2.708 ( 0.000 10.829 -1.311) 10.909 2.716 ( 0.000 9.229 -2.111) 9.467 2.837 ( 0.000 -0.536 2.750) 2.802 2.882 ( 0.000 -2.801 -1.841) 3.352 2.928 ( 0.000 4.738 3.927) 6.154 2.989 ( 0.000 2.733 -2.366) 3.615 3.288 ( 0.000 3.081 0.173) 3.085 3.291 ( 0.000 2.649 -0.062) 2.650 3.343 ( 0.000 -2.110 0.544) 2.179 3.356 ( 0.000 -1.754 -0.760) 1.912 3.378 ( 0.000 -1.120 0.295) 1.158 3.379 ( 0.000 -1.466 0.134) 1.472 3.509 ( 0.000 5.131 3.417) 6.165 3.548 ( 0.000 6.302 -0.486) 6.321 3.579 ( 0.000 1.350 -0.282) 1.379 3.587 ( 0.000 1.943 -0.679) 2.058 3.692 ( 0.000 -2.076 1.232) 2.414 3.726 ( 0.000 0.481 -1.453) 1.531 3.865 ( 0.000 -2.704 -0.541) 2.758 3.870 ( 0.000 -2.039 -0.560) 2.115 4.059 ( 0.000 -3.449 0.235) 3.457 4.066 ( 0.000 -0.436 -0.485) 0.652 4.484 ( 0.000 0.666 0.266) 0.717 4.486 ( 0.000 1.530 0.050) 1.531 4.545 ( 0.000 -0.231 0.803) 0.836 4.561 ( 0.000 -0.133 -0.725) 0.737 5.065 ( 0.000 0.023 1.565) 1.565 5.108 ( 0.000 -0.282 -2.943) 2.956 5.212 ( 0.000 0.404 0.956) 1.037 5.231 ( 0.000 -0.090 -0.852) 0.857 5.278 ( 0.000 -0.656 3.569) 3.629 5.340 ( 0.000 -1.866 -2.751) 3.324 5.424 ( 0.000 -1.272 0.021) 1.272 5.427 ( 0.000 -0.715 -0.314) 0.781 5.475 ( 0.000 -1.517 0.845) 1.736 5.480 ( 0.000 -4.214 0.193) 4.219 5.723 ( 0.000 -5.416 0.135) 5.417 5.730 ( 0.000 -4.118 -0.520) 4.151 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.27 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 1.686 13.047 1.720) 13.268 1.182 ( 0.996 11.114 -1.407) 11.247 1.254 ( 0.044 12.003 0.394) 12.010 1.309 ( 3.915 11.687 -3.008) 12.687 1.452 ( -0.888 5.190 5.627) 7.707 1.535 ( -5.460 4.665 -3.116) 7.828 1.562 ( -2.694 4.488 -1.087) 5.346 1.631 ( -5.250 4.743 -5.366) 8.880 1.721 ( -3.327 3.256 3.766) 5.988 1.764 ( 1.674 4.768 2.020) 5.442 1.774 ( 0.403 2.654 0.554) 2.741 1.802 ( -0.758 2.890 -0.786) 3.089 1.854 ( 3.991 3.914 1.010) 5.681 1.907 ( 4.807 4.592 -2.994) 7.290 1.951 ( -1.261 0.790 4.509) 4.748 2.024 ( 0.000 -0.583 -1.907) 1.994 2.090 ( 1.210 -0.251 2.454) 2.748 2.114 ( -0.111 -0.834 2.501) 2.639 2.134 ( -0.260 -1.198 0.372) 1.281 2.149 ( 0.307 5.318 -1.078) 5.435 2.165 ( -0.821 1.717 0.640) 2.008 2.199 ( -1.793 1.852 -4.508) 5.193 2.268 ( 2.565 7.687 1.527) 8.247 2.287 ( -0.094 6.254 -0.554) 6.280 2.340 ( -1.191 1.653 0.383) 2.073 2.343 ( -0.039 0.859 0.073) 0.863 2.387 ( 1.746 2.914 0.024) 3.397 2.405 ( 3.628 4.187 -0.927) 5.617 2.444 ( -0.090 0.396 1.630) 1.680 2.497 ( 1.102 4.802 -3.156) 5.851 2.566 ( -1.035 1.885 3.566) 4.165 2.602 ( -1.375 2.732 1.891) 3.596 2.643 ( -0.461 2.850 -2.764) 3.997 2.666 ( 0.218 6.098 -2.290) 6.517 2.750 ( 3.340 6.180 0.186) 7.028 2.768 ( 4.209 0.302 -1.691) 4.546 2.841 ( 0.276 1.529 0.478) 1.626 2.852 ( 1.459 2.494 -0.661) 2.964 2.991 ( 3.379 2.674 2.251) 4.861 3.024 ( 0.663 2.401 -0.871) 2.639 3.276 ( -0.568 3.911 0.367) 3.969 3.287 ( 0.313 3.940 -0.868) 4.047 3.341 ( -0.220 -1.383 0.463) 1.475 3.355 ( -0.335 -1.895 -0.928) 2.137 3.367 ( -0.256 -1.651 0.767) 1.838 3.381 ( -0.074 -1.624 -0.492) 1.699 3.468 ( -2.514 4.512 3.376) 6.171 3.521 ( -2.053 5.449 -1.944) 6.139 3.608 ( 1.350 3.000 1.246) 3.518 3.626 ( 2.521 2.234 -0.503) 3.406 3.699 ( 0.696 -2.162 0.996) 2.480 3.725 ( -0.114 1.214 -0.919) 1.527 3.860 ( -0.390 -3.643 -0.569) 3.708 3.866 ( -0.350 -2.775 -0.868) 2.929 4.001 ( -4.607 -2.017 0.762) 5.087 4.015 ( -4.362 -2.494 -0.666) 5.069 4.488 ( 0.380 0.314 0.472) 0.682 4.497 ( 0.780 0.826 -0.445) 1.220 4.544 ( -0.029 -0.472 1.142) 1.236 4.564 ( 0.152 -0.266 -0.803) 0.859 5.078 ( 1.193 -0.037 1.411) 1.848 5.118 ( 0.856 -0.280 -2.795) 2.937 5.213 ( 0.102 -0.267 0.875) 0.920 5.231 ( -0.043 -0.427 -0.836) 0.939 5.263 ( -1.040 -0.240 3.232) 3.404 5.316 ( -1.914 -1.291 -2.286) 3.249 5.369 ( -2.986 -0.573 0.721) 3.125 5.382 ( -3.028 0.419 -0.685) 3.132 5.519 ( 3.158 -3.973 1.273) 5.233 5.540 ( 3.256 -3.557 -0.772) 4.884 5.710 ( -1.583 -4.479 -0.092) 4.752 5.711 ( -1.234 -5.267 -0.134) 5.411 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.27 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 1.948 9.221 4.234) 10.331 1.209 ( 0.316 7.538 3.152) 8.176 1.276 ( 1.752 7.484 -3.883) 8.611 1.340 ( -2.474 8.950 -6.990) 11.623 1.402 ( -1.860 7.848 3.103) 8.642 1.451 ( -4.783 6.504 1.206) 8.163 1.490 ( 1.869 6.551 -2.961) 7.428 1.558 ( -2.546 5.381 -5.475) 8.088 1.699 ( 2.588 3.697 5.343) 6.994 1.758 ( 0.525 4.434 0.366) 4.480 1.841 ( 1.027 4.778 2.353) 5.424 1.851 ( 1.560 4.797 1.955) 5.410 1.916 ( 1.030 0.776 2.802) 3.084 1.934 ( 0.494 1.837 3.789) 4.239 1.983 ( 0.339 3.086 -2.794) 4.177 2.017 ( -1.457 1.312 -3.218) 3.768 2.053 ( -0.895 0.027 -0.022) 0.896 2.071 ( -1.804 -0.430 -0.490) 1.918 2.101 ( 0.733 -0.611 -1.617) 1.878 2.137 ( -1.130 -3.670 -4.833) 6.173 2.203 ( 2.052 3.479 1.308) 4.246 2.217 ( 1.464 1.889 1.161) 2.657 2.265 ( 0.018 3.362 1.769) 3.799 2.287 ( -1.580 2.050 -0.500) 2.636 2.327 ( 1.278 3.023 2.033) 3.861 2.360 ( 0.584 2.859 -1.398) 3.236 2.386 ( -1.911 2.595 0.609) 3.280 2.408 ( -2.237 2.079 -0.395) 3.079 2.483 ( 0.850 1.411 2.334) 2.857 2.509 ( -0.408 -1.671 0.375) 1.761 2.540 ( 0.302 7.949 1.553) 8.105 2.576 ( -2.148 2.970 -1.298) 3.888 2.698 ( 6.125 7.213 -1.482) 9.578 2.713 ( 5.690 9.436 -3.055) 11.434 2.803 ( -1.050 5.515 0.420) 5.630 2.823 ( -2.452 5.787 -1.343) 6.427 2.882 ( 4.538 4.495 1.783) 6.632 2.916 ( 2.656 0.636 -1.386) 3.062 2.991 ( -1.826 1.851 1.801) 3.163 3.010 ( -2.046 2.482 -0.355) 3.237 3.304 ( 2.436 3.123 -0.028) 3.960 3.312 ( 1.247 2.933 -0.753) 3.275 3.337 ( 0.177 0.426 0.273) 0.536 3.347 ( -0.115 -0.327 -0.668) 0.753 3.370 ( 0.901 -0.127 0.967) 1.328 3.386 ( 0.806 -1.333 -0.563) 1.656 3.418 ( -1.845 2.975 2.234) 4.153 3.460 ( -3.733 4.433 -1.645) 6.024 3.631 ( 1.070 2.790 1.151) 3.203 3.654 ( -0.297 2.742 -0.928) 2.910 3.719 ( 0.694 1.150 0.413) 1.405 3.724 ( -0.015 2.746 0.057) 2.747 3.856 ( 0.393 -4.359 -0.165) 4.379 3.864 ( 0.642 -5.050 -0.931) 5.175 3.900 ( -3.676 -3.200 0.948) 4.965 3.914 ( -3.910 -5.313 -0.407) 6.610 4.499 ( 0.541 -0.208 0.351) 0.678 4.507 ( -0.059 -0.146 -0.509) 0.533 4.550 ( 0.630 -0.745 0.858) 1.299 4.563 ( -0.338 -0.742 -0.407) 0.911 5.113 ( 1.817 -0.150 0.731) 1.964 5.136 ( 0.243 -0.122 -1.657) 1.679 5.208 ( -0.296 -2.252 0.770) 2.398 5.223 ( -0.917 -1.835 -0.756) 2.186 5.258 ( 0.790 0.864 1.383) 1.812 5.280 ( -0.868 0.663 -0.783) 1.344 5.312 ( -1.762 0.755 0.613) 2.013 5.323 ( -2.158 1.045 -0.520) 2.454 5.587 ( 2.889 -4.529 0.909) 5.449 5.605 ( 2.275 -4.633 -0.761) 5.217 5.665 ( -2.015 -4.714 0.468) 5.148 5.675 ( -1.969 -5.491 -0.507) 5.855 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 9.556 2.128) 9.790 1.401 ( 0.000 6.743 0.697) 6.779 1.418 ( 0.000 11.167 -3.294) 11.642 1.464 ( 0.000 4.214 -4.829) 6.409 1.569 ( 0.000 3.799 6.128) 7.210 1.641 ( 0.000 4.070 2.447) 4.749 1.729 ( 0.000 2.603 -4.551) 5.243 1.737 ( 0.000 2.949 -2.970) 4.185 1.797 ( 0.000 1.231 1.807) 2.186 1.805 ( 0.000 1.090 1.849) 2.146 1.863 ( 0.000 0.798 0.196) 0.822 1.890 ( 0.000 4.645 -0.387) 4.661 1.924 ( 0.000 5.135 -0.559) 5.165 1.943 ( 0.000 4.278 -2.383) 4.897 1.952 ( 0.000 -2.787 3.004) 4.098 2.001 ( 0.000 -0.760 0.639) 0.992 2.030 ( 0.000 -1.930 0.382) 1.968 2.045 ( 0.000 -0.918 -0.228) 0.946 2.111 ( 0.000 2.544 1.677) 3.046 2.174 ( 0.000 -0.248 2.855) 2.866 2.182 ( 0.000 2.036 -3.846) 4.351 2.259 ( 0.000 -3.189 -6.537) 7.274 2.325 ( 0.000 -0.170 7.585) 7.587 2.347 ( 0.000 0.549 1.813) 1.894 2.375 ( 0.000 0.884 -1.515) 1.754 2.404 ( 0.000 2.276 1.866) 2.943 2.409 ( 0.000 2.765 2.454) 3.697 2.438 ( 0.000 0.179 -1.278) 1.290 2.521 ( 0.000 0.981 2.475) 2.663 2.529 ( 0.000 1.609 -1.462) 2.174 2.557 ( 0.000 -1.564 -1.120) 1.924 2.580 ( 0.000 0.515 -6.392) 6.413 2.638 ( 0.000 1.247 4.718) 4.880 2.756 ( 0.000 0.004 -6.252) 6.252 2.775 ( 0.000 -0.905 1.067) 1.399 2.793 ( 0.000 -0.474 -1.290) 1.374 2.981 ( 0.000 8.222 -0.127) 8.223 2.990 ( 0.000 7.995 -0.082) 7.995 3.046 ( 0.000 9.648 1.801) 9.815 3.063 ( 0.000 7.093 0.970) 7.159 3.315 ( 0.000 -0.498 -0.474) 0.687 3.315 ( 0.000 -2.056 -0.503) 2.116 3.341 ( 0.000 1.867 0.036) 1.868 3.342 ( 0.000 2.173 -0.158) 2.179 3.377 ( 0.000 2.269 1.414) 2.673 3.389 ( 0.000 3.466 0.170) 3.470 3.575 ( 0.000 0.733 4.386) 4.447 3.600 ( 0.000 1.496 -0.013) 1.496 3.611 ( 0.000 1.495 -0.668) 1.638 3.658 ( 0.000 4.340 -1.931) 4.750 3.681 ( 0.000 0.596 1.111) 1.261 3.717 ( 0.000 -1.345 -3.956) 4.178 3.831 ( 0.000 -0.801 0.446) 0.917 3.842 ( 0.000 -0.715 -0.582) 0.922 3.994 ( 0.000 -3.913 3.488) 5.242 4.052 ( 0.000 -1.966 -2.397) 3.100 4.533 ( 0.000 3.740 1.017) 3.876 4.551 ( 0.000 4.249 -0.691) 4.305 4.560 ( 0.000 1.940 0.256) 1.957 4.567 ( 0.000 1.168 -0.470) 1.259 5.069 ( 0.000 0.321 1.288) 1.328 5.102 ( 0.000 -0.390 -2.081) 2.117 5.204 ( 0.000 -0.817 0.411) 0.915 5.213 ( 0.000 -1.286 -0.397) 1.345 5.268 ( 0.000 -0.367 1.909) 1.944 5.303 ( 0.000 -1.723 -1.691) 2.415 5.366 ( 0.000 -3.695 0.562) 3.738 5.373 ( 0.000 -3.601 -0.301) 3.613 5.414 ( 0.000 -2.138 2.622) 3.383 5.467 ( 0.000 -0.612 -2.704) 2.772 5.612 ( 0.000 -5.214 1.671) 5.476 5.642 ( 0.000 -4.377 -1.283) 4.561 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.36 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -1.701 7.682 0.466) 7.882 1.381 ( 0.539 9.993 -1.672) 10.147 1.423 ( -2.287 5.149 2.740) 6.265 1.480 ( 1.036 3.591 -3.720) 5.274 1.570 ( 1.203 5.070 1.703) 5.482 1.625 ( -2.502 5.699 -2.451) 6.689 1.656 ( -2.888 5.307 1.618) 6.255 1.723 ( -3.203 3.999 -3.019) 5.947 1.791 ( -1.922 2.852 5.279) 6.300 1.811 ( 2.094 0.372 3.884) 4.428 1.860 ( 0.992 2.968 -3.035) 4.360 1.884 ( -0.333 4.419 -0.689) 4.485 1.921 ( 1.781 2.086 0.987) 2.915 1.949 ( 0.407 -0.672 -1.150) 1.393 1.978 ( 1.255 -0.915 -0.861) 1.776 2.012 ( 0.467 -0.546 -3.262) 3.340 2.073 ( 1.949 0.615 1.373) 2.463 2.089 ( 2.669 -1.635 1.121) 3.325 2.098 ( -2.659 3.741 1.584) 4.855 2.167 ( -0.897 0.178 0.686) 1.143 2.183 ( -1.572 -0.488 -3.028) 3.447 2.209 ( 0.787 1.036 -1.007) 1.645 2.328 ( -1.290 -0.052 4.251) 4.443 2.356 ( -0.067 0.547 3.844) 3.883 2.366 ( -1.376 -0.284 -0.397) 1.460 2.388 ( 0.523 2.066 0.831) 2.287 2.436 ( 0.635 1.607 -0.191) 1.738 2.439 ( 1.470 0.222 0.621) 1.611 2.465 ( 1.023 1.071 -0.564) 1.584 2.530 ( -2.744 -1.462 -3.591) 4.750 2.577 ( -0.623 -1.639 -0.987) 2.012 2.609 ( -0.136 -1.844 -2.264) 2.923 2.702 ( 6.306 3.706 1.051) 7.389 2.733 ( 3.964 1.469 -1.377) 4.446 2.847 ( 3.584 1.073 1.181) 3.923 2.875 ( 3.430 1.522 -0.531) 3.790 2.945 ( -1.625 7.613 -1.153) 7.869 2.960 ( -1.910 5.205 -1.766) 5.819 3.052 ( 0.080 4.555 2.261) 5.086 3.065 ( -0.423 3.803 1.159) 3.998 3.322 ( 0.839 -0.222 0.470) 0.987 3.338 ( 0.872 1.244 -1.013) 1.826 3.343 ( 1.250 2.702 0.457) 3.012 3.356 ( 1.473 2.763 -0.738) 3.217 3.390 ( 0.682 3.810 0.399) 3.891 3.393 ( 0.152 4.309 0.064) 4.313 3.527 ( -2.535 1.381 3.192) 4.303 3.587 ( -1.784 0.882 -2.561) 3.243 3.651 ( 2.309 0.767 1.041) 2.646 3.663 ( 1.135 1.957 -0.218) 2.272 3.687 ( 0.353 1.944 0.919) 2.179 3.726 ( 0.336 -0.868 -3.146) 3.281 3.816 ( -1.283 -0.796 0.676) 1.654 3.832 ( -0.762 -0.804 -0.937) 1.451 3.941 ( -4.321 -3.263 3.656) 6.533 4.000 ( -4.389 -1.457 -2.293) 5.162 4.529 ( -0.244 3.465 0.752) 3.554 4.542 ( -0.567 2.730 -0.444) 2.823 4.566 ( 0.474 3.046 0.393) 3.108 4.577 ( 0.465 1.697 -0.603) 1.860 5.080 ( 1.074 0.274 1.201) 1.634 5.112 ( 0.902 -0.362 -2.007) 2.230 5.191 ( -1.062 -1.327 0.678) 1.830 5.205 ( -0.721 -1.629 -0.662) 1.901 5.266 ( -0.085 0.311 1.649) 1.680 5.293 ( -0.758 -1.107 -1.105) 1.738 5.341 ( -1.707 -2.053 0.884) 2.812 5.356 ( -1.503 -2.618 -0.721) 3.104 5.440 ( 2.053 -3.639 1.840) 4.566 5.480 ( 1.075 -2.479 -2.096) 3.420 5.597 ( -1.359 -5.438 1.311) 5.756 5.620 ( -1.940 -4.504 -0.992) 5.004 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.36 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -0.532 7.254 2.509) 7.694 1.348 ( -2.380 6.159 2.861) 7.196 1.428 ( 1.993 6.339 -3.418) 7.473 1.467 ( -1.615 4.258 -4.572) 6.453 1.578 ( -0.389 5.194 0.434) 5.227 1.587 ( -1.021 7.034 1.451) 7.254 1.628 ( 0.732 7.767 -2.259) 8.122 1.661 ( -2.208 6.087 -2.850) 7.074 1.793 ( 2.530 3.972 6.083) 7.693 1.850 ( -0.550 2.078 2.299) 3.148 1.883 ( 1.301 -0.347 2.563) 2.895 1.896 ( 1.520 0.685 0.326) 1.699 1.919 ( -1.726 -3.469 -1.038) 4.012 1.947 ( 0.420 0.001 0.562) 0.702 1.983 ( -1.927 -3.275 -1.923) 4.259 2.004 ( -3.926 1.078 -0.080) 4.072 2.052 ( 2.905 1.320 -1.322) 3.454 2.103 ( -0.776 1.784 -2.109) 2.870 2.109 ( 0.598 4.021 -1.440) 4.313 2.120 ( -0.537 3.799 -2.198) 4.421 2.221 ( 2.464 -1.115 2.148) 3.453 2.244 ( 0.835 -0.052 0.631) 1.048 2.310 ( 0.365 1.528 2.014) 2.554 2.330 ( -1.253 1.514 0.254) 1.981 2.372 ( 1.335 0.933 3.483) 3.845 2.408 ( 0.702 2.105 0.136) 2.223 2.427 ( -2.687 1.405 2.178) 3.734 2.445 ( -1.422 2.154 0.648) 2.661 2.482 ( 1.214 -0.093 -0.194) 1.233 2.495 ( 0.678 0.600 -1.328) 1.607 2.583 ( 0.391 -2.031 -4.116) 4.606 2.597 ( -0.653 -1.918 -5.386) 5.754 2.823 ( 3.570 0.146 3.317) 4.875 2.828 ( 2.628 2.756 2.452) 4.529 2.886 ( 0.488 2.517 0.218) 2.573 2.925 ( -0.834 2.001 -0.576) 2.243 2.934 ( 3.844 2.198 -0.443) 4.450 2.978 ( 2.552 1.427 -2.261) 3.696 3.027 ( -2.584 0.441 1.042) 2.821 3.035 ( -2.033 0.710 0.262) 2.169 3.346 ( 1.248 3.028 0.648) 3.339 3.357 ( 1.075 3.202 -0.366) 3.398 3.375 ( -0.300 5.152 0.188) 5.164 3.386 ( -0.553 5.284 -0.658) 5.353 3.411 ( 2.557 2.694 -0.221) 3.721 3.415 ( 3.502 2.868 -0.654) 4.573 3.478 ( -1.911 2.333 1.937) 3.584 3.526 ( -3.973 1.407 -2.887) 5.109 3.682 ( 0.574 2.107 1.735) 2.789 3.699 ( 0.061 1.713 -0.018) 1.714 3.705 ( 2.233 -0.579 0.238) 2.319 3.724 ( 0.074 -1.422 -1.487) 2.059 3.787 ( -0.943 -1.325 1.367) 2.125 3.807 ( -2.102 -2.659 0.143) 3.393 3.857 ( -1.377 0.071 1.539) 2.066 3.896 ( -4.138 -0.076 -1.779) 4.505 4.526 ( 0.045 2.931 0.358) 2.953 4.531 ( -0.367 2.553 -0.083) 2.581 4.576 ( 0.392 2.861 0.136) 2.891 4.581 ( -0.046 2.283 -0.350) 2.310 5.112 ( 1.690 0.061 0.881) 1.907 5.135 ( 0.586 -0.067 -1.305) 1.432 5.165 ( -0.757 -1.766 0.511) 1.988 5.182 ( -1.314 -1.805 -1.091) 2.485 5.268 ( 0.353 0.170 1.328) 1.385 5.280 ( -0.465 -0.533 0.380) 0.803 5.309 ( -0.706 -0.885 0.082) 1.135 5.321 ( -1.441 -1.081 -0.843) 1.989 5.494 ( 2.703 -4.554 0.767) 5.351 5.510 ( 1.549 -4.532 -0.858) 4.865 5.559 ( -1.893 -5.740 0.363) 6.055 5.565 ( -2.738 -4.929 -0.277) 5.645 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 0.000 0.675 -0.294) 0.736 1.453 ( 0.000 -2.061 -3.159) 3.772 1.605 ( 0.000 8.582 -0.846) 8.624 1.609 ( 0.000 6.360 -1.560) 6.548 1.642 ( 0.000 3.612 5.401) 6.497 1.727 ( 0.000 1.117 -1.395) 1.786 1.765 ( 0.000 -1.106 1.363) 1.755 1.768 ( 0.000 -0.718 1.262) 1.452 1.784 ( 0.000 0.275 6.426) 6.432 1.812 ( 0.000 -0.194 2.418) 2.425 1.883 ( 0.000 1.100 -0.815) 1.369 1.903 ( 0.000 -1.163 -0.142) 1.171 1.953 ( 0.000 0.054 -3.757) 3.757 1.959 ( 0.000 -1.872 -5.572) 5.878 1.973 ( 0.000 2.178 0.350) 2.205 1.993 ( 0.000 0.097 0.520) 0.529 2.006 ( 0.000 0.593 -2.077) 2.160 2.035 ( 0.000 -2.090 -3.793) 4.331 2.142 ( 0.000 0.998 2.505) 2.697 2.172 ( 0.000 -1.992 -0.969) 2.215 2.269 ( 0.000 6.340 1.364) 6.486 2.283 ( 0.000 4.619 -0.975) 4.721 2.336 ( 0.000 1.647 5.023) 5.286 2.365 ( 0.000 0.763 0.418) 0.870 2.374 ( 0.000 -0.440 -0.553) 0.707 2.394 ( 0.000 -3.608 0.056) 3.608 2.450 ( 0.000 1.902 2.718) 3.317 2.471 ( 0.000 1.106 1.304) 1.709 2.480 ( 0.000 -1.214 1.116) 1.649 2.483 ( 0.000 -1.062 -0.043) 1.063 2.533 ( 0.000 -2.073 -0.127) 2.077 2.560 ( 0.000 -2.719 -0.876) 2.857 2.652 ( 0.000 -1.100 -3.230) 3.412 2.672 ( 0.000 -3.495 -2.728) 4.433 2.792 ( 0.000 2.186 -0.110) 2.188 2.821 ( 0.000 -0.291 -3.574) 3.585 3.020 ( 0.000 -0.100 2.836) 2.838 3.024 ( 0.000 -0.371 2.642) 2.668 3.223 ( 0.000 1.984 0.294) 2.006 3.225 ( 0.000 1.560 0.224) 1.577 3.351 ( 0.000 6.003 -0.734) 6.048 3.352 ( 0.000 6.589 -0.948) 6.656 3.379 ( 0.000 0.728 0.472) 0.868 3.386 ( 0.000 3.395 0.119) 3.397 3.443 ( 0.000 2.320 0.161) 2.325 3.453 ( 0.000 -0.090 -1.434) 1.437 3.570 ( 0.000 -0.089 1.501) 1.503 3.613 ( 0.000 -2.475 -2.354) 3.416 3.660 ( 0.000 2.483 0.832) 2.619 3.676 ( 0.000 -0.566 -1.584) 1.682 3.710 ( 0.000 3.680 3.204) 4.879 3.771 ( 0.000 6.557 -2.762) 7.115 3.813 ( 0.000 -2.336 1.345) 2.696 3.833 ( 0.000 -0.402 -0.744) 0.846 3.892 ( 0.000 -4.232 4.088) 5.885 3.961 ( 0.000 -6.786 -2.835) 7.354 4.597 ( 0.000 1.840 -0.175) 1.848 4.597 ( 0.000 1.521 -0.203) 1.534 4.621 ( 0.000 2.967 0.722) 3.053 4.632 ( 0.000 2.272 -0.338) 2.298 5.078 ( 0.000 0.589 0.598) 0.840 5.091 ( 0.000 -0.654 -0.713) 0.967 5.190 ( 0.000 -0.414 0.086) 0.423 5.192 ( 0.000 -0.620 -0.087) 0.626 5.263 ( 0.000 0.054 0.515) 0.518 5.275 ( 0.000 -0.885 -0.764) 1.169 5.301 ( 0.000 -2.171 0.456) 2.218 5.307 ( 0.000 -2.418 -0.196) 2.426 5.394 ( 0.000 0.579 1.771) 1.863 5.434 ( 0.000 -2.609 -2.162) 3.388 5.542 ( 0.000 -0.967 1.425) 1.722 5.565 ( 0.000 -2.804 -0.925) 2.953 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.45 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 1.195 2.376 0.225) 2.669 1.480 ( 1.763 -0.967 -3.356) 3.912 1.541 ( -3.726 5.904 1.575) 7.157 1.566 ( -2.758 6.336 -1.374) 7.045 1.639 ( -0.509 1.063 1.738) 2.100 1.685 ( -2.635 -1.163 -2.086) 3.556 1.761 ( -0.979 3.818 3.015) 4.962 1.773 ( 0.090 0.851 2.476) 2.620 1.792 ( 0.248 -0.167 3.685) 3.697 1.826 ( 0.697 -1.408 2.567) 3.009 1.874 ( -1.444 0.568 -1.258) 1.998 1.910 ( 0.027 -0.897 -0.476) 1.016 1.914 ( -0.760 -0.802 0.207) 1.124 1.933 ( -1.913 -1.482 -1.509) 2.852 1.981 ( 1.622 1.536 -4.301) 4.846 1.994 ( 2.427 -0.367 -5.763) 6.265 2.082 ( 4.041 0.681 0.926) 4.202 2.097 ( 2.846 -0.059 -0.409) 2.876 2.173 ( 1.757 0.733 2.556) 3.187 2.184 ( -0.524 1.330 1.476) 2.055 2.225 ( -3.309 3.517 0.078) 4.830 2.256 ( -0.675 4.186 -1.998) 4.687 2.313 ( -2.360 -1.628 2.439) 3.764 2.354 ( -1.247 -0.496 -0.752) 1.539 2.385 ( 1.756 1.200 2.704) 3.440 2.401 ( 1.649 -2.372 -0.789) 2.994 2.413 ( -0.035 1.256 -0.288) 1.289 2.450 ( -0.583 -0.733 -1.725) 1.963 2.500 ( 1.613 3.223 3.350) 4.921 2.524 ( -0.145 0.728 0.538) 0.917 2.539 ( -0.882 -1.288 0.517) 1.644 2.580 ( 1.120 -1.457 -1.218) 2.205 2.660 ( 3.220 -2.486 0.147) 4.071 2.721 ( 3.891 -4.490 -4.474) 7.438 2.857 ( 4.250 1.150 0.569) 4.440 2.878 ( 3.675 -0.550 -1.824) 4.139 2.989 ( -2.445 0.173 1.558) 2.905 2.996 ( -2.574 -0.329 0.924) 2.755 3.137 ( -5.621 1.499 0.855) 5.880 3.141 ( -5.703 1.184 0.570) 5.853 3.378 ( 1.307 1.922 -0.005) 2.324 3.382 ( 0.947 1.409 0.162) 1.705 3.403 ( 3.028 6.023 0.064) 6.742 3.435 ( 2.906 4.963 -2.419) 6.239 3.472 ( 2.676 2.048 1.028) 3.523 3.483 ( 2.284 1.584 -0.238) 2.789 3.546 ( -1.818 1.112 1.142) 2.418 3.586 ( -2.023 -1.395 -2.815) 3.736 3.668 ( 0.136 0.962 0.847) 1.289 3.680 ( 0.342 -0.033 -0.745) 0.821 3.720 ( 0.579 2.069 2.414) 3.232 3.769 ( -0.191 5.476 -2.342) 5.959 3.799 ( -1.196 -2.301 1.845) 3.183 3.823 ( -0.956 -0.204 -0.817) 1.274 3.862 ( -2.194 -3.064 3.410) 5.082 3.924 ( -2.997 -5.813 -2.611) 7.042 4.596 ( 0.056 2.299 0.126) 2.303 4.601 ( 0.127 2.328 -0.393) 2.365 4.622 ( 0.107 2.189 0.608) 2.274 4.632 ( -0.024 1.951 -0.339) 1.980 5.089 ( 0.989 0.572 0.568) 1.276 5.102 ( 0.951 -0.619 -0.699) 1.333 5.172 ( -1.272 -0.443 0.247) 1.370 5.177 ( -1.083 -0.944 -0.297) 1.467 5.273 ( 0.400 0.486 0.198) 0.660 5.276 ( -0.315 -0.170 -0.037) 0.360 5.297 ( -0.260 -1.936 0.057) 1.954 5.299 ( -0.301 -2.369 -0.082) 2.390 5.392 ( 0.158 -0.427 1.460) 1.529 5.425 ( -0.529 -2.969 -1.868) 3.548 5.521 ( -1.791 -1.205 1.248) 2.494 5.542 ( -2.067 -2.780 -0.806) 3.556 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.45 0.33) 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -0.218 4.696 1.057) 4.818 1.467 ( -1.709 5.308 0.933) 5.654 1.512 ( -0.000 0.332 -2.736) 2.756 1.520 ( -1.087 1.984 -2.180) 3.142 1.639 ( 0.718 1.121 1.514) 2.016 1.664 ( -0.417 0.960 -0.662) 1.239 1.709 ( -0.992 -1.317 2.071) 2.647 1.744 ( -2.666 -2.195 -1.600) 3.806 1.835 ( 1.001 1.651 1.439) 2.408 1.847 ( 0.251 5.203 2.460) 5.761 1.852 ( 3.352 0.554 2.316) 4.112 1.914 ( 1.853 -0.694 -1.901) 2.744 1.924 ( 0.509 0.393 -0.108) 0.652 1.932 ( 0.275 -0.829 -0.663) 1.096 1.966 ( -3.165 0.987 1.329) 3.571 2.008 ( -3.579 -1.148 -1.894) 4.209 2.103 ( 1.261 3.219 0.021) 3.457 2.140 ( 0.151 1.126 -1.989) 2.291 2.173 ( -0.538 -1.275 1.238) 1.856 2.188 ( -0.648 -0.676 -0.321) 0.990 2.211 ( 2.918 4.595 0.215) 5.447 2.256 ( -0.168 2.863 -3.228) 4.318 2.303 ( 1.333 -2.478 2.189) 3.565 2.332 ( -0.864 -1.445 -0.648) 1.804 2.406 ( 1.266 2.453 2.391) 3.652 2.443 ( 1.773 0.470 -1.531) 2.389 2.454 ( -2.306 1.268 0.884) 2.776 2.462 ( 1.348 -1.017 -1.409) 2.199 2.488 ( 2.934 1.453 1.893) 3.782 2.527 ( 0.170 -0.875 -0.421) 0.985 2.540 ( -0.355 0.930 0.762) 1.254 2.569 ( -1.707 0.492 -1.969) 2.652 2.766 ( 5.286 -2.570 2.134) 6.253 2.811 ( 4.458 -5.148 -2.115) 7.131 2.878 ( -4.297 0.751 2.641) 5.099 2.913 ( -4.206 -2.092 -0.243) 4.704 2.956 ( 3.467 0.306 -1.106) 3.652 2.969 ( 1.786 -1.023 -1.563) 2.584 3.026 ( -3.645 0.014 1.051) 3.793 3.037 ( -3.843 -0.767 -0.053) 3.919 3.412 ( 2.128 1.584 0.223) 2.662 3.421 ( 2.368 1.021 -0.596) 2.647 3.452 ( 0.264 3.687 0.796) 3.781 3.475 ( -0.669 1.920 -1.172) 2.347 3.507 ( 1.077 4.263 -0.040) 4.397 3.520 ( -0.156 2.589 -0.540) 2.650 3.524 ( 0.742 4.513 0.631) 4.617 3.548 ( -0.930 1.694 -1.413) 2.394 3.679 ( 1.730 -0.582 0.961) 2.063 3.692 ( 1.016 -1.502 -0.365) 1.849 3.718 ( -1.035 0.698 1.988) 2.347 3.742 ( -2.799 -0.488 0.196) 2.848 3.780 ( -0.096 2.219 0.607) 2.302 3.792 ( -1.314 1.508 -0.254) 2.016 3.835 ( 0.038 -2.216 0.400) 2.252 3.859 ( -2.256 -3.568 -1.539) 4.493 4.598 ( 0.136 3.214 0.151) 3.220 4.601 ( -0.098 3.456 -0.101) 3.459 4.626 ( 0.211 1.123 0.150) 1.152 4.630 ( -0.130 1.305 -0.213) 1.328 5.116 ( 1.335 0.374 0.496) 1.473 5.128 ( 1.258 -0.661 -0.674) 1.573 5.144 ( -1.225 -0.211 0.392) 1.303 5.153 ( -1.076 -1.031 -0.536) 1.584 5.265 ( -0.041 -0.128 0.710) 0.723 5.276 ( -0.385 0.198 0.243) 0.496 5.284 ( -0.407 -1.309 -0.207) 1.387 5.293 ( -0.594 -1.158 -0.439) 1.374 5.419 ( 2.329 -2.112 0.383) 3.167 5.429 ( 1.221 -2.987 -0.632) 3.288 5.472 ( -2.471 -1.936 0.656) 3.207 5.483 ( -3.078 -2.681 -0.428) 4.104 =================== 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 3/11880 10.0 220.378 272.642 296.000 0.000 0.000 0.000 3/11880 20.0 35.534 53.093 34.539 0.000 0.000 0.000 3/11880 30.0 14.521 23.389 13.368 0.000 0.000 0.000 3/11880 40.0 8.709 14.393 7.831 0.000 0.000 0.000 3/11880 50.0 6.186 10.340 5.486 0.000 0.000 0.000 3/11880 60.0 4.806 8.087 4.224 0.000 0.000 0.000 3/11880 70.0 3.941 6.662 3.442 0.000 0.000 0.000 3/11880 80.0 3.348 5.680 2.911 0.000 0.000 0.000 3/11880 90.0 2.917 4.960 2.527 0.000 0.000 0.000 3/11880 100.0 2.587 4.410 2.236 0.000 0.000 0.000 3/11880 110.0 2.327 3.974 2.007 0.000 0.000 0.000 3/11880 120.0 2.116 3.619 1.822 0.000 0.000 0.000 3/11880 130.0 1.941 3.325 1.669 0.000 0.000 0.000 3/11880 140.0 1.794 3.076 1.541 0.000 0.000 0.000 3/11880 150.0 1.668 2.863 1.432 0.000 0.000 0.000 3/11880 160.0 1.559 2.678 1.337 0.000 0.000 0.000 3/11880 170.0 1.464 2.516 1.255 0.000 0.000 0.000 3/11880 180.0 1.380 2.374 1.182 0.000 0.000 0.000 3/11880 190.0 1.305 2.246 1.117 0.000 0.000 0.000 3/11880 200.0 1.238 2.132 1.060 0.000 0.000 0.000 3/11880 210.0 1.178 2.029 1.008 0.000 0.000 0.000 3/11880 220.0 1.124 1.936 0.961 0.000 0.000 0.000 3/11880 230.0 1.074 1.851 0.918 0.000 0.000 0.000 3/11880 240.0 1.028 1.774 0.879 0.000 0.000 0.000 3/11880 250.0 0.987 1.702 0.843 0.000 0.000 0.000 3/11880 260.0 0.948 1.636 0.810 0.000 0.000 0.000 3/11880 270.0 0.913 1.576 0.780 0.000 0.000 0.000 3/11880 280.0 0.880 1.519 0.751 0.000 0.000 0.000 3/11880 290.0 0.849 1.467 0.725 0.000 0.000 0.000 3/11880 300.0 0.821 1.418 0.701 0.000 0.000 0.000 3/11880 310.0 0.794 1.372 0.678 0.000 0.000 0.000 3/11880 320.0 0.769 1.329 0.656 0.000 0.000 0.000 3/11880 330.0 0.746 1.289 0.636 0.000 0.000 0.000 3/11880 340.0 0.724 1.251 0.618 0.000 0.000 0.000 3/11880 350.0 0.703 1.215 0.600 0.000 0.000 0.000 3/11880 360.0 0.683 1.182 0.583 0.000 0.000 0.000 3/11880 370.0 0.665 1.150 0.567 0.000 0.000 0.000 3/11880 380.0 0.647 1.120 0.552 0.000 0.000 0.000 3/11880 390.0 0.631 1.091 0.538 0.000 0.000 0.000 3/11880 400.0 0.615 1.064 0.524 0.000 0.000 0.000 3/11880 410.0 0.600 1.038 0.512 0.000 0.000 0.000 3/11880 420.0 0.585 1.013 0.499 0.000 0.000 0.000 3/11880 430.0 0.572 0.990 0.488 0.000 0.000 0.000 3/11880 440.0 0.559 0.967 0.477 0.000 0.000 0.000 3/11880 450.0 0.546 0.946 0.466 0.000 0.000 0.000 3/11880 460.0 0.535 0.925 0.456 0.000 0.000 0.000 3/11880 470.0 0.523 0.906 0.446 0.000 0.000 0.000 3/11880 480.0 0.512 0.887 0.437 0.000 0.000 0.000 3/11880 490.0 0.502 0.869 0.428 0.000 0.000 0.000 3/11880 500.0 0.492 0.852 0.419 0.000 0.000 0.000 3/11880 510.0 0.482 0.835 0.411 0.000 0.000 0.000 3/11880 520.0 0.473 0.819 0.403 0.000 0.000 0.000 3/11880 530.0 0.464 0.804 0.395 0.000 0.000 0.000 3/11880 540.0 0.455 0.789 0.388 0.000 0.000 0.000 3/11880 550.0 0.447 0.774 0.381 0.000 0.000 0.000 3/11880 560.0 0.439 0.761 0.374 0.000 0.000 0.000 3/11880 570.0 0.431 0.747 0.368 0.000 0.000 0.000 3/11880 580.0 0.424 0.735 0.361 0.000 0.000 0.000 3/11880 590.0 0.417 0.722 0.355 0.000 0.000 0.000 3/11880 600.0 0.410 0.710 0.349 0.000 0.000 0.000 3/11880 610.0 0.403 0.699 0.344 0.000 0.000 0.000 3/11880 620.0 0.397 0.687 0.338 0.000 0.000 0.000 3/11880 630.0 0.390 0.676 0.333 0.000 0.000 0.000 3/11880 640.0 0.384 0.666 0.327 0.000 0.000 0.000 3/11880 650.0 0.378 0.656 0.322 0.000 0.000 0.000 3/11880 660.0 0.373 0.646 0.318 0.000 0.000 0.000 3/11880 670.0 0.367 0.636 0.313 0.000 0.000 0.000 3/11880 680.0 0.362 0.627 0.308 0.000 0.000 0.000 3/11880 690.0 0.356 0.618 0.304 0.000 0.000 0.000 3/11880 700.0 0.351 0.609 0.299 0.000 0.000 0.000 3/11880 710.0 0.346 0.601 0.295 0.000 0.000 0.000 3/11880 720.0 0.342 0.592 0.291 0.000 0.000 0.000 3/11880 730.0 0.337 0.584 0.287 0.000 0.000 0.000 3/11880 740.0 0.332 0.576 0.283 0.000 0.000 0.000 3/11880 750.0 0.328 0.569 0.279 0.000 0.000 0.000 3/11880 760.0 0.324 0.561 0.276 0.000 0.000 0.000 3/11880 770.0 0.319 0.554 0.272 0.000 0.000 0.000 3/11880 780.0 0.315 0.547 0.269 0.000 0.000 0.000 3/11880 790.0 0.311 0.540 0.265 0.000 0.000 0.000 3/11880 800.0 0.307 0.533 0.262 0.000 0.000 0.000 3/11880 810.0 0.304 0.527 0.259 0.000 0.000 0.000 3/11880 820.0 0.300 0.520 0.256 0.000 0.000 0.000 3/11880 830.0 0.296 0.514 0.253 0.000 0.000 0.000 3/11880 840.0 0.293 0.508 0.250 0.000 0.000 0.000 3/11880 850.0 0.289 0.502 0.247 0.000 0.000 0.000 3/11880 860.0 0.286 0.496 0.244 0.000 0.000 0.000 3/11880 870.0 0.283 0.490 0.241 0.000 0.000 0.000 3/11880 880.0 0.280 0.485 0.238 0.000 0.000 0.000 3/11880 890.0 0.276 0.479 0.236 0.000 0.000 0.000 3/11880 900.0 0.273 0.474 0.233 0.000 0.000 0.000 3/11880 910.0 0.270 0.469 0.230 0.000 0.000 0.000 3/11880 920.0 0.267 0.464 0.228 0.000 0.000 0.000 3/11880 930.0 0.265 0.459 0.225 0.000 0.000 0.000 3/11880 940.0 0.262 0.454 0.223 0.000 0.000 0.000 3/11880 950.0 0.259 0.449 0.221 0.000 0.000 0.000 3/11880 960.0 0.256 0.445 0.218 0.000 0.000 0.000 3/11880 970.0 0.254 0.440 0.216 0.000 0.000 0.000 3/11880 980.0 0.251 0.436 0.214 0.000 0.000 0.000 3/11880 990.0 0.249 0.431 0.212 0.000 0.000 0.000 3/11880 1000.0 0.246 0.427 0.210 0.000 0.000 0.000 3/11880 Thermal conductivity related properties were written into "kappa-m5113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:34:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|