----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:29:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.905130495000000 3.905130495000000 6.965533385000000 b 3.905130495000000 -3.905130495000000 6.965533385000000 c 3.905130495000000 3.905130495000000 -6.965533385000000 Atomic positions (fractional): *1 Cl 0.79930642335510 0.29930642335510 0.83093235340634 35.453 2 Cl 0.53162593005124 0.03162593005124 0.83093235340634 35.453 3 Cl 0.20069357664490 0.70069357664490 0.16906764659366 35.453 4 Cl 0.03162593005124 0.20069357664490 0.50000000000000 35.453 5 Cl 0.70069357664490 0.53162593005124 0.50000000000000 35.453 6 Cl 0.96837406994876 0.79930642335510 0.50000000000000 35.453 *7 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 8 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 9 Cl 0.46837406994876 0.96837406994876 0.16906764659366 35.453 10 Cl 0.29930642335510 0.46837406994876 0.50000000000000 35.453 *11 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 12 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 *13 Sn 0.66625078891771 0.83374921108229 0.50000000000000 118.710 14 Sn 0.83374921108229 0.33374921108229 0.16749842216458 118.710 15 Sn 0.33374921108229 0.16625078891771 0.50000000000000 118.710 16 Sn 0.16625078891771 0.66625078891771 0.83250157783542 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.810260990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.810260990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.931066769999999 Atomic positions (fractional): *1 Cl 0.16546617670317 0.66546617670317 0.13384024665193 35.453 > 1 2 Cl 0.66546617670317 0.16546617670317 0.36615975334807 35.453 > 2 3 Cl 0.33453382329683 0.83453382329683 0.36615975334807 35.453 > 3 4 Cl 0.83453382329683 0.66546617670317 0.36615975334807 35.453 > 4 5 Cl 0.16546617670317 0.33453382329683 0.36615975334807 35.453 > 5 6 Cl 0.66546617670317 0.83453382329683 0.13384024665193 35.453 > 6 *7 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 7 8 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 8 9 Cl 0.83453382329683 0.33453382329683 0.13384024665193 35.453 > 9 10 Cl 0.33453382329683 0.16546617670317 0.13384024665193 35.453 > 10 11 Cl 0.66546617670317 0.16546617670317 0.63384024665193 35.453 > 1 12 Cl 0.16546617670317 0.66546617670317 0.86615975334807 35.453 > 2 13 Cl 0.83453382329683 0.33453382329683 0.86615975334807 35.453 > 3 14 Cl 0.33453382329683 0.16546617670317 0.86615975334807 35.453 > 4 15 Cl 0.66546617670317 0.83453382329683 0.86615975334807 35.453 > 5 16 Cl 0.16546617670317 0.33453382329683 0.63384024665193 35.453 > 6 17 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 7 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 19 Cl 0.33453382329683 0.83453382329683 0.63384024665193 35.453 > 9 20 Cl 0.83453382329683 0.66546617670317 0.63384024665193 35.453 > 10 *21 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 11 22 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 12 23 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 11 24 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 12 *25 Sn 0.83374921108229 0.66625078891771 0.00000000000000 118.710 > 13 26 Sn 0.33374921108229 0.83374921108229 0.00000000000000 118.710 > 14 27 Sn 0.16625078891771 0.33374921108229 0.00000000000000 118.710 > 15 28 Sn 0.66625078891771 0.16625078891771 0.00000000000000 118.710 > 16 29 Sn 0.33374921108229 0.16625078891771 0.50000000000000 118.710 > 13 30 Sn 0.83374921108229 0.33374921108229 0.50000000000000 118.710 > 14 31 Sn 0.66625078891771 0.83374921108229 0.50000000000000 118.710 > 15 32 Sn 0.16625078891771 0.66625078891771 0.50000000000000 118.710 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.620521979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.620521979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.931066769999999 Atomic positions (fractional): *1 Cl 0.08273308835158 0.33273308835158 0.13384024665193 35.453 > 1 2 Cl 0.58273308835158 0.33273308835158 0.13384024665193 35.453 > 1 3 Cl 0.08273308835158 0.83273308835158 0.13384024665193 35.453 > 1 4 Cl 0.58273308835158 0.83273308835158 0.13384024665193 35.453 > 1 5 Cl 0.33273308835158 0.08273308835158 0.36615975334807 35.453 > 2 6 Cl 0.83273308835158 0.08273308835158 0.36615975334807 35.453 > 2 7 Cl 0.33273308835158 0.58273308835158 0.36615975334807 35.453 > 2 8 Cl 0.83273308835158 0.58273308835158 0.36615975334807 35.453 > 2 9 Cl 0.16726691164842 0.41726691164842 0.36615975334807 35.453 > 3 10 Cl 0.66726691164842 0.41726691164842 0.36615975334807 35.453 > 3 11 Cl 0.16726691164842 0.91726691164842 0.36615975334807 35.453 > 3 12 Cl 0.66726691164842 0.91726691164842 0.36615975334807 35.453 > 3 13 Cl 0.41726691164842 0.33273308835158 0.36615975334807 35.453 > 4 14 Cl 0.91726691164842 0.33273308835158 0.36615975334807 35.453 > 4 15 Cl 0.41726691164842 0.83273308835158 0.36615975334807 35.453 > 4 16 Cl 0.91726691164842 0.83273308835158 0.36615975334807 35.453 > 4 17 Cl 0.08273308835158 0.16726691164842 0.36615975334807 35.453 > 5 18 Cl 0.58273308835158 0.16726691164842 0.36615975334807 35.453 > 5 19 Cl 0.08273308835158 0.66726691164842 0.36615975334807 35.453 > 5 20 Cl 0.58273308835158 0.66726691164842 0.36615975334807 35.453 > 5 21 Cl 0.33273308835158 0.41726691164842 0.13384024665193 35.453 > 6 22 Cl 0.83273308835158 0.41726691164842 0.13384024665193 35.453 > 6 23 Cl 0.33273308835158 0.91726691164842 0.13384024665193 35.453 > 6 24 Cl 0.83273308835158 0.91726691164842 0.13384024665193 35.453 > 6 *25 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 7 26 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 7 27 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 7 28 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 7 29 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 8 30 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 8 31 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 8 32 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 8 33 Cl 0.41726691164842 0.16726691164842 0.13384024665193 35.453 > 9 34 Cl 0.91726691164842 0.16726691164842 0.13384024665193 35.453 > 9 35 Cl 0.41726691164842 0.66726691164842 0.13384024665193 35.453 > 9 36 Cl 0.91726691164842 0.66726691164842 0.13384024665193 35.453 > 9 37 Cl 0.16726691164842 0.08273308835158 0.13384024665193 35.453 > 10 38 Cl 0.66726691164842 0.08273308835158 0.13384024665193 35.453 > 10 39 Cl 0.16726691164842 0.58273308835158 0.13384024665193 35.453 > 10 40 Cl 0.66726691164842 0.58273308835158 0.13384024665193 35.453 > 10 41 Cl 0.33273308835158 0.08273308835158 0.63384024665193 35.453 > 1 42 Cl 0.83273308835158 0.08273308835158 0.63384024665193 35.453 > 1 43 Cl 0.33273308835158 0.58273308835158 0.63384024665193 35.453 > 1 44 Cl 0.83273308835158 0.58273308835158 0.63384024665193 35.453 > 1 45 Cl 0.08273308835158 0.33273308835158 0.86615975334807 35.453 > 2 46 Cl 0.58273308835158 0.33273308835158 0.86615975334807 35.453 > 2 47 Cl 0.08273308835158 0.83273308835158 0.86615975334807 35.453 > 2 48 Cl 0.58273308835158 0.83273308835158 0.86615975334807 35.453 > 2 49 Cl 0.41726691164842 0.16726691164842 0.86615975334807 35.453 > 3 50 Cl 0.91726691164842 0.16726691164842 0.86615975334807 35.453 > 3 51 Cl 0.41726691164842 0.66726691164842 0.86615975334807 35.453 > 3 52 Cl 0.91726691164842 0.66726691164842 0.86615975334807 35.453 > 3 53 Cl 0.16726691164842 0.08273308835158 0.86615975334807 35.453 > 4 54 Cl 0.66726691164842 0.08273308835158 0.86615975334807 35.453 > 4 55 Cl 0.16726691164842 0.58273308835158 0.86615975334807 35.453 > 4 56 Cl 0.66726691164842 0.58273308835158 0.86615975334807 35.453 > 4 57 Cl 0.33273308835158 0.41726691164842 0.86615975334807 35.453 > 5 58 Cl 0.83273308835158 0.41726691164842 0.86615975334807 35.453 > 5 59 Cl 0.33273308835158 0.91726691164842 0.86615975334807 35.453 > 5 60 Cl 0.83273308835158 0.91726691164842 0.86615975334807 35.453 > 5 61 Cl 0.08273308835158 0.16726691164842 0.63384024665193 35.453 > 6 62 Cl 0.58273308835158 0.16726691164842 0.63384024665193 35.453 > 6 63 Cl 0.08273308835158 0.66726691164842 0.63384024665193 35.453 > 6 64 Cl 0.58273308835158 0.66726691164842 0.63384024665193 35.453 > 6 65 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 7 66 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 7 67 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 7 68 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 7 69 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 70 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 8 71 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 8 72 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 8 73 Cl 0.16726691164842 0.41726691164842 0.63384024665193 35.453 > 9 74 Cl 0.66726691164842 0.41726691164842 0.63384024665193 35.453 > 9 75 Cl 0.16726691164842 0.91726691164842 0.63384024665193 35.453 > 9 76 Cl 0.66726691164842 0.91726691164842 0.63384024665193 35.453 > 9 77 Cl 0.41726691164842 0.33273308835158 0.63384024665193 35.453 > 10 78 Cl 0.91726691164842 0.33273308835158 0.63384024665193 35.453 > 10 79 Cl 0.41726691164842 0.83273308835158 0.63384024665193 35.453 > 10 80 Cl 0.91726691164842 0.83273308835158 0.63384024665193 35.453 > 10 *81 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 11 82 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 11 83 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 11 84 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 11 85 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 12 86 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 12 87 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 12 88 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 12 89 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 11 90 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 11 91 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 11 92 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 11 93 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 12 94 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 12 95 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 12 96 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 12 *97 Sn 0.41687460554115 0.33312539445885 0.00000000000000 118.710 > 13 98 Sn 0.91687460554114 0.33312539445885 0.00000000000000 118.710 > 13 99 Sn 0.41687460554115 0.83312539445886 0.00000000000000 118.710 > 13 100 Sn 0.91687460554114 0.83312539445886 0.00000000000000 118.710 > 13 101 Sn 0.16687460554115 0.41687460554115 0.00000000000000 118.710 > 14 102 Sn 0.66687460554115 0.41687460554115 0.00000000000000 118.710 > 14 103 Sn 0.16687460554115 0.91687460554114 0.00000000000000 118.710 > 14 104 Sn 0.66687460554115 0.91687460554114 0.00000000000000 118.710 > 14 105 Sn 0.08312539445885 0.16687460554115 0.00000000000000 118.710 > 15 106 Sn 0.58312539445885 0.16687460554115 0.00000000000000 118.710 > 15 107 Sn 0.08312539445885 0.66687460554115 0.00000000000000 118.710 > 15 108 Sn 0.58312539445885 0.66687460554115 0.00000000000000 118.710 > 15 109 Sn 0.33312539445885 0.08312539445885 0.00000000000000 118.710 > 16 110 Sn 0.83312539445886 0.08312539445885 0.00000000000000 118.710 > 16 111 Sn 0.33312539445885 0.58312539445885 0.00000000000000 118.710 > 16 112 Sn 0.83312539445886 0.58312539445885 0.00000000000000 118.710 > 16 113 Sn 0.16687460554115 0.08312539445885 0.50000000000000 118.710 > 13 114 Sn 0.66687460554115 0.08312539445885 0.50000000000000 118.710 > 13 115 Sn 0.16687460554115 0.58312539445885 0.50000000000000 118.710 > 13 116 Sn 0.66687460554115 0.58312539445885 0.50000000000000 118.710 > 13 117 Sn 0.41687460554115 0.16687460554115 0.50000000000000 118.710 > 14 118 Sn 0.91687460554114 0.16687460554115 0.50000000000000 118.710 > 14 119 Sn 0.41687460554115 0.66687460554115 0.50000000000000 118.710 > 14 120 Sn 0.91687460554114 0.66687460554115 0.50000000000000 118.710 > 14 121 Sn 0.33312539445885 0.41687460554115 0.50000000000000 118.710 > 15 122 Sn 0.83312539445886 0.41687460554115 0.50000000000000 118.710 > 15 123 Sn 0.33312539445885 0.91687460554114 0.50000000000000 118.710 > 15 124 Sn 0.83312539445886 0.91687460554114 0.50000000000000 118.710 > 15 125 Sn 0.08312539445885 0.33312539445885 0.50000000000000 118.710 > 16 126 Sn 0.58312539445885 0.33312539445885 0.50000000000000 118.710 > 16 127 Sn 0.08312539445885 0.83312539445886 0.50000000000000 118.710 > 16 128 Sn 0.58312539445885 0.83312539445886 0.50000000000000 118.710 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9770317 0.0000000 0.0000000 0.0000000 4.9770317 0.0000000 0.0000000 0.0000000 3.5167556 -------------------------- Born effective charges -------------------------- 1 Cl -1.6392400 -0.3222136 0.2333631 -0.3222136 -1.6392400 0.2333631 0.1076526 0.1076526 -1.3125126 2 Cl -1.6392400 -0.3222136 -0.2333631 -0.3222136 -1.6392400 -0.2333631 -0.1076526 -0.1076526 -1.3125126 3 Cl -1.6392400 -0.3222136 0.2333631 -0.3222136 -1.6392400 0.2333631 0.1076526 0.1076526 -1.3125126 4 Cl -1.6392400 0.3222136 0.2333631 0.3222136 -1.6392400 -0.2333631 0.1076526 -0.1076526 -1.3125126 5 Cl -1.6392400 0.3222136 -0.2333631 0.3222136 -1.6392400 0.2333631 -0.1076526 0.1076526 -1.3125126 6 Cl -1.6392400 0.3222136 0.2333631 0.3222136 -1.6392400 -0.2333631 0.1076526 -0.1076526 -1.3125126 7 Cl -2.8018801 -0.2155487 0.0000000 0.2155487 -2.8018801 0.0000000 0.0000000 0.0000000 -0.4604156 8 Cl -2.8018801 0.2155487 0.0000000 -0.2155487 -2.8018801 0.0000000 0.0000000 0.0000000 -0.4604156 9 Cl -1.6392400 -0.3222136 -0.2333631 -0.3222136 -1.6392400 -0.2333631 -0.1076526 -0.1076526 -1.3125126 10 Cl -1.6392400 0.3222136 -0.2333631 0.3222136 -1.6392400 0.2333631 -0.1076526 0.1076526 -1.3125126 11 K 1.2218450 0.0000000 0.0000000 0.0000000 1.2218450 0.0000000 0.0000000 0.0000000 1.6645923 12 K 1.2218450 0.0000000 0.0000000 0.0000000 1.2218450 0.0000000 0.0000000 0.0000000 1.6645923 13 Sn 4.0684975 0.0170901 0.0000000 0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 14 Sn 4.0684975 -0.0170901 0.0000000 -0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 15 Sn 4.0684975 0.0170901 0.0000000 0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 16 Sn 4.0684975 -0.0170901 0.0000000 -0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.698 Solver_block: 160 / 160 - Time: 0.453 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.166 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), 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 05:29:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:14]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.905130495000000 3.905130495000000 6.965533385000000 b 3.905130495000000 -3.905130495000000 6.965533385000000 c 3.905130495000000 3.905130495000000 -6.965533385000000 Atomic positions (fractional): 1 Cl 0.79930642335510 0.29930642335510 0.83093235340634 35.453 2 Cl 0.53162593005124 0.03162593005124 0.83093235340634 35.453 3 Cl 0.20069357664490 0.70069357664490 0.16906764659366 35.453 4 Cl 0.03162593005124 0.20069357664490 0.50000000000000 35.453 5 Cl 0.70069357664490 0.53162593005124 0.50000000000000 35.453 6 Cl 0.96837406994876 0.79930642335510 0.50000000000000 35.453 7 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 8 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 9 Cl 0.46837406994876 0.96837406994876 0.16906764659366 35.453 10 Cl 0.29930642335510 0.46837406994876 0.50000000000000 35.453 11 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 12 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 13 Sn 0.66625078891771 0.83374921108229 0.50000000000000 118.710 14 Sn 0.83374921108229 0.33374921108229 0.16749842216458 118.710 15 Sn 0.33374921108229 0.16625078891771 0.50000000000000 118.710 16 Sn 0.16625078891771 0.66625078891771 0.83250157783542 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.620521979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.620521979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.931066769999999 Atomic positions (fractional): 1 Cl 0.08273308835158 0.33273308835158 0.13384024665193 35.453 > 1 2 Cl 0.58273308835158 0.33273308835158 0.13384024665193 35.453 > 1 3 Cl 0.08273308835158 0.83273308835158 0.13384024665193 35.453 > 1 4 Cl 0.58273308835158 0.83273308835158 0.13384024665193 35.453 > 1 5 Cl 0.33273308835158 0.08273308835158 0.36615975334807 35.453 > 5 6 Cl 0.83273308835158 0.08273308835158 0.36615975334807 35.453 > 5 7 Cl 0.33273308835158 0.58273308835158 0.36615975334807 35.453 > 5 8 Cl 0.83273308835158 0.58273308835158 0.36615975334807 35.453 > 5 9 Cl 0.16726691164842 0.41726691164842 0.36615975334807 35.453 > 9 10 Cl 0.66726691164842 0.41726691164842 0.36615975334807 35.453 > 9 11 Cl 0.16726691164842 0.91726691164842 0.36615975334807 35.453 > 9 12 Cl 0.66726691164842 0.91726691164842 0.36615975334807 35.453 > 9 13 Cl 0.41726691164842 0.33273308835158 0.36615975334807 35.453 > 13 14 Cl 0.91726691164842 0.33273308835158 0.36615975334807 35.453 > 13 15 Cl 0.41726691164842 0.83273308835158 0.36615975334807 35.453 > 13 16 Cl 0.91726691164842 0.83273308835158 0.36615975334807 35.453 > 13 17 Cl 0.08273308835158 0.16726691164842 0.36615975334807 35.453 > 17 18 Cl 0.58273308835158 0.16726691164842 0.36615975334807 35.453 > 17 19 Cl 0.08273308835158 0.66726691164842 0.36615975334807 35.453 > 17 20 Cl 0.58273308835158 0.66726691164842 0.36615975334807 35.453 > 17 21 Cl 0.33273308835158 0.41726691164842 0.13384024665193 35.453 > 21 22 Cl 0.83273308835158 0.41726691164842 0.13384024665193 35.453 > 21 23 Cl 0.33273308835158 0.91726691164842 0.13384024665193 35.453 > 21 24 Cl 0.83273308835158 0.91726691164842 0.13384024665193 35.453 > 21 25 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 25 26 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 25 27 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 25 28 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 25 29 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 29 30 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 29 31 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 29 32 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 29 33 Cl 0.41726691164842 0.16726691164842 0.13384024665193 35.453 > 33 34 Cl 0.91726691164842 0.16726691164842 0.13384024665193 35.453 > 33 35 Cl 0.41726691164842 0.66726691164842 0.13384024665193 35.453 > 33 36 Cl 0.91726691164842 0.66726691164842 0.13384024665193 35.453 > 33 37 Cl 0.16726691164842 0.08273308835158 0.13384024665193 35.453 > 37 38 Cl 0.66726691164842 0.08273308835158 0.13384024665193 35.453 > 37 39 Cl 0.16726691164842 0.58273308835158 0.13384024665193 35.453 > 37 40 Cl 0.66726691164842 0.58273308835158 0.13384024665193 35.453 > 37 41 Cl 0.33273308835158 0.08273308835158 0.63384024665193 35.453 > 1 42 Cl 0.83273308835158 0.08273308835158 0.63384024665193 35.453 > 1 43 Cl 0.33273308835158 0.58273308835158 0.63384024665193 35.453 > 1 44 Cl 0.83273308835158 0.58273308835158 0.63384024665193 35.453 > 1 45 Cl 0.08273308835158 0.33273308835158 0.86615975334807 35.453 > 5 46 Cl 0.58273308835158 0.33273308835158 0.86615975334807 35.453 > 5 47 Cl 0.08273308835158 0.83273308835158 0.86615975334807 35.453 > 5 48 Cl 0.58273308835158 0.83273308835158 0.86615975334807 35.453 > 5 49 Cl 0.41726691164842 0.16726691164842 0.86615975334807 35.453 > 9 50 Cl 0.91726691164842 0.16726691164842 0.86615975334807 35.453 > 9 51 Cl 0.41726691164842 0.66726691164842 0.86615975334807 35.453 > 9 52 Cl 0.91726691164842 0.66726691164842 0.86615975334807 35.453 > 9 53 Cl 0.16726691164842 0.08273308835158 0.86615975334807 35.453 > 13 54 Cl 0.66726691164842 0.08273308835158 0.86615975334807 35.453 > 13 55 Cl 0.16726691164842 0.58273308835158 0.86615975334807 35.453 > 13 56 Cl 0.66726691164842 0.58273308835158 0.86615975334807 35.453 > 13 57 Cl 0.33273308835158 0.41726691164842 0.86615975334807 35.453 > 17 58 Cl 0.83273308835158 0.41726691164842 0.86615975334807 35.453 > 17 59 Cl 0.33273308835158 0.91726691164842 0.86615975334807 35.453 > 17 60 Cl 0.83273308835158 0.91726691164842 0.86615975334807 35.453 > 17 61 Cl 0.08273308835158 0.16726691164842 0.63384024665193 35.453 > 21 62 Cl 0.58273308835158 0.16726691164842 0.63384024665193 35.453 > 21 63 Cl 0.08273308835158 0.66726691164842 0.63384024665193 35.453 > 21 64 Cl 0.58273308835158 0.66726691164842 0.63384024665193 35.453 > 21 65 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 25 66 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 25 67 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 25 68 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 25 69 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 29 70 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 29 71 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 29 72 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 29 73 Cl 0.16726691164842 0.41726691164842 0.63384024665193 35.453 > 33 74 Cl 0.66726691164842 0.41726691164842 0.63384024665193 35.453 > 33 75 Cl 0.16726691164842 0.91726691164842 0.63384024665193 35.453 > 33 76 Cl 0.66726691164842 0.91726691164842 0.63384024665193 35.453 > 33 77 Cl 0.41726691164842 0.33273308835158 0.63384024665193 35.453 > 37 78 Cl 0.91726691164842 0.33273308835158 0.63384024665193 35.453 > 37 79 Cl 0.41726691164842 0.83273308835158 0.63384024665193 35.453 > 37 80 Cl 0.91726691164842 0.83273308835158 0.63384024665193 35.453 > 37 81 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 81 82 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 81 83 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 81 84 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 81 85 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 85 86 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 85 87 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 85 88 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 85 89 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 81 90 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 81 91 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 81 92 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 81 93 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 85 94 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 85 95 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 85 96 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 85 97 Sn 0.41687460554115 0.33312539445885 0.00000000000000 118.710 > 97 98 Sn 0.91687460554114 0.33312539445885 0.00000000000000 118.710 > 97 99 Sn 0.41687460554115 0.83312539445886 0.00000000000000 118.710 > 97 100 Sn 0.91687460554114 0.83312539445886 0.00000000000000 118.710 > 97 101 Sn 0.16687460554115 0.41687460554115 0.00000000000000 118.710 > 101 102 Sn 0.66687460554115 0.41687460554115 0.00000000000000 118.710 > 101 103 Sn 0.16687460554115 0.91687460554114 0.00000000000000 118.710 > 101 104 Sn 0.66687460554115 0.91687460554114 0.00000000000000 118.710 > 101 105 Sn 0.08312539445885 0.16687460554115 0.00000000000000 118.710 > 105 106 Sn 0.58312539445885 0.16687460554115 0.00000000000000 118.710 > 105 107 Sn 0.08312539445885 0.66687460554115 0.00000000000000 118.710 > 105 108 Sn 0.58312539445885 0.66687460554115 0.00000000000000 118.710 > 105 109 Sn 0.33312539445885 0.08312539445885 0.00000000000000 118.710 > 109 110 Sn 0.83312539445886 0.08312539445885 0.00000000000000 118.710 > 109 111 Sn 0.33312539445885 0.58312539445885 0.00000000000000 118.710 > 109 112 Sn 0.83312539445886 0.58312539445885 0.00000000000000 118.710 > 109 113 Sn 0.16687460554115 0.08312539445885 0.50000000000000 118.710 > 97 114 Sn 0.66687460554115 0.08312539445885 0.50000000000000 118.710 > 97 115 Sn 0.16687460554115 0.58312539445885 0.50000000000000 118.710 > 97 116 Sn 0.66687460554115 0.58312539445885 0.50000000000000 118.710 > 97 117 Sn 0.41687460554115 0.16687460554115 0.50000000000000 118.710 > 101 118 Sn 0.91687460554114 0.16687460554115 0.50000000000000 118.710 > 101 119 Sn 0.41687460554115 0.66687460554115 0.50000000000000 118.710 > 101 120 Sn 0.91687460554114 0.66687460554115 0.50000000000000 118.710 > 101 121 Sn 0.33312539445885 0.41687460554115 0.50000000000000 118.710 > 105 122 Sn 0.83312539445886 0.41687460554115 0.50000000000000 118.710 > 105 123 Sn 0.33312539445885 0.91687460554114 0.50000000000000 118.710 > 105 124 Sn 0.83312539445886 0.91687460554114 0.50000000000000 118.710 > 105 125 Sn 0.08312539445885 0.33312539445885 0.50000000000000 118.710 > 109 126 Sn 0.58312539445885 0.33312539445885 0.50000000000000 118.710 > 109 127 Sn 0.08312539445885 0.83312539445886 0.50000000000000 118.710 > 109 128 Sn 0.58312539445885 0.83312539445886 0.50000000000000 118.710 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9770317 0.0000000 0.0000000 0.0000000 4.9770317 0.0000000 0.0000000 0.0000000 3.5167556 -------------------------- Born effective charges -------------------------- 1 Cl -1.6392400 -0.3222136 0.2333631 -0.3222136 -1.6392400 0.2333631 0.1076526 0.1076526 -1.3125126 2 Cl -1.6392400 -0.3222136 -0.2333631 -0.3222136 -1.6392400 -0.2333631 -0.1076526 -0.1076526 -1.3125126 3 Cl -1.6392400 -0.3222136 0.2333631 -0.3222136 -1.6392400 0.2333631 0.1076526 0.1076526 -1.3125126 4 Cl -1.6392400 0.3222136 0.2333631 0.3222136 -1.6392400 -0.2333631 0.1076526 -0.1076526 -1.3125126 5 Cl -1.6392400 0.3222136 -0.2333631 0.3222136 -1.6392400 0.2333631 -0.1076526 0.1076526 -1.3125126 6 Cl -1.6392400 0.3222136 0.2333631 0.3222136 -1.6392400 -0.2333631 0.1076526 -0.1076526 -1.3125126 7 Cl -2.8018801 -0.2155487 0.0000000 0.2155487 -2.8018801 0.0000000 0.0000000 0.0000000 -0.4604156 8 Cl -2.8018801 0.2155487 0.0000000 -0.2155487 -2.8018801 0.0000000 0.0000000 0.0000000 -0.4604156 9 Cl -1.6392400 -0.3222136 -0.2333631 -0.3222136 -1.6392400 -0.2333631 -0.1076526 -0.1076526 -1.3125126 10 Cl -1.6392400 0.3222136 -0.2333631 0.3222136 -1.6392400 0.2333631 -0.1076526 0.1076526 -1.3125126 11 K 1.2218450 0.0000000 0.0000000 0.0000000 1.2218450 0.0000000 0.0000000 0.0000000 1.6645923 12 K 1.2218450 0.0000000 0.0000000 0.0000000 1.2218450 0.0000000 0.0000000 0.0000000 1.6645923 13 Sn 4.0684975 0.0170901 0.0000000 0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 14 Sn 4.0684975 -0.0170901 0.0000000 -0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 15 Sn 4.0684975 0.0170901 0.0000000 0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 16 Sn 4.0684975 -0.0170901 0.0000000 -0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 ---------------------------------------------------------------------------- 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 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 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 (zyz) 0.00000000 (zyz) 0.00000000 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 05:29:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.905130495000000 3.905130495000000 6.965533385000000 b 3.905130495000000 -3.905130495000000 6.965533385000000 c 3.905130495000000 3.905130495000000 -6.965533385000000 Atomic positions (fractional): 1 Cl 0.79930642335510 0.29930642335510 0.83093235340634 35.453 2 Cl 0.53162593005124 0.03162593005124 0.83093235340634 35.453 3 Cl 0.20069357664490 0.70069357664490 0.16906764659366 35.453 4 Cl 0.03162593005124 0.20069357664490 0.50000000000000 35.453 5 Cl 0.70069357664490 0.53162593005124 0.50000000000000 35.453 6 Cl 0.96837406994876 0.79930642335510 0.50000000000000 35.453 7 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 8 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 9 Cl 0.46837406994876 0.96837406994876 0.16906764659366 35.453 10 Cl 0.29930642335510 0.46837406994876 0.50000000000000 35.453 11 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 12 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 13 Sn 0.66625078891771 0.83374921108229 0.50000000000000 118.710 14 Sn 0.83374921108229 0.33374921108229 0.16749842216458 118.710 15 Sn 0.33374921108229 0.16625078891771 0.50000000000000 118.710 16 Sn 0.16625078891771 0.66625078891771 0.83250157783542 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.620521979999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.620521979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.931066769999999 Atomic positions (fractional): 1 Cl 0.08273308835158 0.33273308835158 0.13384024665193 35.453 > 1 2 Cl 0.58273308835158 0.33273308835158 0.13384024665193 35.453 > 1 3 Cl 0.08273308835158 0.83273308835158 0.13384024665193 35.453 > 1 4 Cl 0.58273308835158 0.83273308835158 0.13384024665193 35.453 > 1 5 Cl 0.33273308835158 0.08273308835158 0.36615975334807 35.453 > 5 6 Cl 0.83273308835158 0.08273308835158 0.36615975334807 35.453 > 5 7 Cl 0.33273308835158 0.58273308835158 0.36615975334807 35.453 > 5 8 Cl 0.83273308835158 0.58273308835158 0.36615975334807 35.453 > 5 9 Cl 0.16726691164842 0.41726691164842 0.36615975334807 35.453 > 9 10 Cl 0.66726691164842 0.41726691164842 0.36615975334807 35.453 > 9 11 Cl 0.16726691164842 0.91726691164842 0.36615975334807 35.453 > 9 12 Cl 0.66726691164842 0.91726691164842 0.36615975334807 35.453 > 9 13 Cl 0.41726691164842 0.33273308835158 0.36615975334807 35.453 > 13 14 Cl 0.91726691164842 0.33273308835158 0.36615975334807 35.453 > 13 15 Cl 0.41726691164842 0.83273308835158 0.36615975334807 35.453 > 13 16 Cl 0.91726691164842 0.83273308835158 0.36615975334807 35.453 > 13 17 Cl 0.08273308835158 0.16726691164842 0.36615975334807 35.453 > 17 18 Cl 0.58273308835158 0.16726691164842 0.36615975334807 35.453 > 17 19 Cl 0.08273308835158 0.66726691164842 0.36615975334807 35.453 > 17 20 Cl 0.58273308835158 0.66726691164842 0.36615975334807 35.453 > 17 21 Cl 0.33273308835158 0.41726691164842 0.13384024665193 35.453 > 21 22 Cl 0.83273308835158 0.41726691164842 0.13384024665193 35.453 > 21 23 Cl 0.33273308835158 0.91726691164842 0.13384024665193 35.453 > 21 24 Cl 0.83273308835158 0.91726691164842 0.13384024665193 35.453 > 21 25 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 25 26 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 25 27 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 25 28 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 25 29 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 29 30 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 29 31 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 29 32 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 29 33 Cl 0.41726691164842 0.16726691164842 0.13384024665193 35.453 > 33 34 Cl 0.91726691164842 0.16726691164842 0.13384024665193 35.453 > 33 35 Cl 0.41726691164842 0.66726691164842 0.13384024665193 35.453 > 33 36 Cl 0.91726691164842 0.66726691164842 0.13384024665193 35.453 > 33 37 Cl 0.16726691164842 0.08273308835158 0.13384024665193 35.453 > 37 38 Cl 0.66726691164842 0.08273308835158 0.13384024665193 35.453 > 37 39 Cl 0.16726691164842 0.58273308835158 0.13384024665193 35.453 > 37 40 Cl 0.66726691164842 0.58273308835158 0.13384024665193 35.453 > 37 41 Cl 0.33273308835158 0.08273308835158 0.63384024665193 35.453 > 1 42 Cl 0.83273308835158 0.08273308835158 0.63384024665193 35.453 > 1 43 Cl 0.33273308835158 0.58273308835158 0.63384024665193 35.453 > 1 44 Cl 0.83273308835158 0.58273308835158 0.63384024665193 35.453 > 1 45 Cl 0.08273308835158 0.33273308835158 0.86615975334807 35.453 > 5 46 Cl 0.58273308835158 0.33273308835158 0.86615975334807 35.453 > 5 47 Cl 0.08273308835158 0.83273308835158 0.86615975334807 35.453 > 5 48 Cl 0.58273308835158 0.83273308835158 0.86615975334807 35.453 > 5 49 Cl 0.41726691164842 0.16726691164842 0.86615975334807 35.453 > 9 50 Cl 0.91726691164842 0.16726691164842 0.86615975334807 35.453 > 9 51 Cl 0.41726691164842 0.66726691164842 0.86615975334807 35.453 > 9 52 Cl 0.91726691164842 0.66726691164842 0.86615975334807 35.453 > 9 53 Cl 0.16726691164842 0.08273308835158 0.86615975334807 35.453 > 13 54 Cl 0.66726691164842 0.08273308835158 0.86615975334807 35.453 > 13 55 Cl 0.16726691164842 0.58273308835158 0.86615975334807 35.453 > 13 56 Cl 0.66726691164842 0.58273308835158 0.86615975334807 35.453 > 13 57 Cl 0.33273308835158 0.41726691164842 0.86615975334807 35.453 > 17 58 Cl 0.83273308835158 0.41726691164842 0.86615975334807 35.453 > 17 59 Cl 0.33273308835158 0.91726691164842 0.86615975334807 35.453 > 17 60 Cl 0.83273308835158 0.91726691164842 0.86615975334807 35.453 > 17 61 Cl 0.08273308835158 0.16726691164842 0.63384024665193 35.453 > 21 62 Cl 0.58273308835158 0.16726691164842 0.63384024665193 35.453 > 21 63 Cl 0.08273308835158 0.66726691164842 0.63384024665193 35.453 > 21 64 Cl 0.58273308835158 0.66726691164842 0.63384024665193 35.453 > 21 65 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 25 66 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 25 67 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 25 68 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 25 69 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 29 70 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 29 71 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 29 72 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 29 73 Cl 0.16726691164842 0.41726691164842 0.63384024665193 35.453 > 33 74 Cl 0.66726691164842 0.41726691164842 0.63384024665193 35.453 > 33 75 Cl 0.16726691164842 0.91726691164842 0.63384024665193 35.453 > 33 76 Cl 0.66726691164842 0.91726691164842 0.63384024665193 35.453 > 33 77 Cl 0.41726691164842 0.33273308835158 0.63384024665193 35.453 > 37 78 Cl 0.91726691164842 0.33273308835158 0.63384024665193 35.453 > 37 79 Cl 0.41726691164842 0.83273308835158 0.63384024665193 35.453 > 37 80 Cl 0.91726691164842 0.83273308835158 0.63384024665193 35.453 > 37 81 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 81 82 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 81 83 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 81 84 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 81 85 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 85 86 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 85 87 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 85 88 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 85 89 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 81 90 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 81 91 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 81 92 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 81 93 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 85 94 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 85 95 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 85 96 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 85 97 Sn 0.41687460554115 0.33312539445885 0.00000000000000 118.710 > 97 98 Sn 0.91687460554114 0.33312539445885 0.00000000000000 118.710 > 97 99 Sn 0.41687460554115 0.83312539445886 0.00000000000000 118.710 > 97 100 Sn 0.91687460554114 0.83312539445886 0.00000000000000 118.710 > 97 101 Sn 0.16687460554115 0.41687460554115 0.00000000000000 118.710 > 101 102 Sn 0.66687460554115 0.41687460554115 0.00000000000000 118.710 > 101 103 Sn 0.16687460554115 0.91687460554114 0.00000000000000 118.710 > 101 104 Sn 0.66687460554115 0.91687460554114 0.00000000000000 118.710 > 101 105 Sn 0.08312539445885 0.16687460554115 0.00000000000000 118.710 > 105 106 Sn 0.58312539445885 0.16687460554115 0.00000000000000 118.710 > 105 107 Sn 0.08312539445885 0.66687460554115 0.00000000000000 118.710 > 105 108 Sn 0.58312539445885 0.66687460554115 0.00000000000000 118.710 > 105 109 Sn 0.33312539445885 0.08312539445885 0.00000000000000 118.710 > 109 110 Sn 0.83312539445886 0.08312539445885 0.00000000000000 118.710 > 109 111 Sn 0.33312539445885 0.58312539445885 0.00000000000000 118.710 > 109 112 Sn 0.83312539445886 0.58312539445885 0.00000000000000 118.710 > 109 113 Sn 0.16687460554115 0.08312539445885 0.50000000000000 118.710 > 97 114 Sn 0.66687460554115 0.08312539445885 0.50000000000000 118.710 > 97 115 Sn 0.16687460554115 0.58312539445885 0.50000000000000 118.710 > 97 116 Sn 0.66687460554115 0.58312539445885 0.50000000000000 118.710 > 97 117 Sn 0.41687460554115 0.16687460554115 0.50000000000000 118.710 > 101 118 Sn 0.91687460554114 0.16687460554115 0.50000000000000 118.710 > 101 119 Sn 0.41687460554115 0.66687460554115 0.50000000000000 118.710 > 101 120 Sn 0.91687460554114 0.66687460554115 0.50000000000000 118.710 > 101 121 Sn 0.33312539445885 0.41687460554115 0.50000000000000 118.710 > 105 122 Sn 0.83312539445886 0.41687460554115 0.50000000000000 118.710 > 105 123 Sn 0.33312539445885 0.91687460554114 0.50000000000000 118.710 > 105 124 Sn 0.83312539445886 0.91687460554114 0.50000000000000 118.710 > 105 125 Sn 0.08312539445885 0.33312539445885 0.50000000000000 118.710 > 109 126 Sn 0.58312539445885 0.33312539445885 0.50000000000000 118.710 > 109 127 Sn 0.08312539445885 0.83312539445886 0.50000000000000 118.710 > 109 128 Sn 0.58312539445885 0.83312539445886 0.50000000000000 118.710 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9770317 0.0000000 0.0000000 0.0000000 4.9770317 0.0000000 0.0000000 0.0000000 3.5167556 -------------------------- Born effective charges -------------------------- 1 Cl -1.6392400 -0.3222136 0.2333631 -0.3222136 -1.6392400 0.2333631 0.1076526 0.1076526 -1.3125126 2 Cl -1.6392400 -0.3222136 -0.2333631 -0.3222136 -1.6392400 -0.2333631 -0.1076526 -0.1076526 -1.3125126 3 Cl -1.6392400 -0.3222136 0.2333631 -0.3222136 -1.6392400 0.2333631 0.1076526 0.1076526 -1.3125126 4 Cl -1.6392400 0.3222136 0.2333631 0.3222136 -1.6392400 -0.2333631 0.1076526 -0.1076526 -1.3125126 5 Cl -1.6392400 0.3222136 -0.2333631 0.3222136 -1.6392400 0.2333631 -0.1076526 0.1076526 -1.3125126 6 Cl -1.6392400 0.3222136 0.2333631 0.3222136 -1.6392400 -0.2333631 0.1076526 -0.1076526 -1.3125126 7 Cl -2.8018801 -0.2155487 0.0000000 0.2155487 -2.8018801 0.0000000 0.0000000 0.0000000 -0.4604156 8 Cl -2.8018801 0.2155487 0.0000000 -0.2155487 -2.8018801 0.0000000 0.0000000 0.0000000 -0.4604156 9 Cl -1.6392400 -0.3222136 -0.2333631 -0.3222136 -1.6392400 -0.2333631 -0.1076526 -0.1076526 -1.3125126 10 Cl -1.6392400 0.3222136 -0.2333631 0.3222136 -1.6392400 0.2333631 -0.1076526 0.1076526 -1.3125126 11 K 1.2218450 0.0000000 0.0000000 0.0000000 1.2218450 0.0000000 0.0000000 0.0000000 1.6645923 12 K 1.2218450 0.0000000 0.0000000 0.0000000 1.2218450 0.0000000 0.0000000 0.0000000 1.6645923 13 Sn 4.0684975 0.0170901 0.0000000 0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 14 Sn 4.0684975 -0.0170901 0.0000000 -0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 15 Sn 4.0684975 0.0170901 0.0000000 0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 16 Sn 4.0684975 -0.0170901 0.0000000 -0.0170901 4.0684975 0.0000000 0.0000000 0.0000000 2.0229368 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zyz) 0.00000000 (zyz) 0.00000000 (zzy) 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 ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] 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: 0.55, Number of G-points: 291, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.688 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.843 ( 0.000 0.000 0.000) 0.000 5.843 ( 0.000 0.000 0.000) 0.000 6.361 ( 0.000 0.000 0.000) 0.000 6.361 ( 0.000 0.000 0.000) 0.000 6.375 ( 0.000 0.000 0.000) 0.000 6.534 ( 0.000 0.000 0.000) 0.000 7.199 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 0.000 -7.855 1.650) 8.027 0.873 ( -0.000 7.855 -1.650) 8.027 1.150 ( 0.000 -11.205 -2.269) 11.433 1.150 ( -0.000 11.206 2.269) 11.433 1.356 ( 0.000 2.332 -2.625) 3.512 1.356 ( -0.000 -2.332 2.625) 3.512 1.512 ( 0.000 -4.626 -0.760) 4.688 1.512 ( -0.000 4.626 0.760) 4.688 1.893 ( 0.000 -11.280 3.778) 11.896 1.893 ( -0.000 11.280 -3.778) 11.896 2.045 ( 0.000 -8.512 -1.023) 8.573 2.045 ( -0.000 8.512 1.023) 8.573 2.190 ( 0.000 -4.848 2.207) 5.327 2.190 ( -0.000 4.848 -2.207) 5.327 2.275 ( 0.000 -6.895 -3.370) 7.675 2.275 ( -0.000 6.895 3.370) 7.675 2.357 ( 0.000 -5.195 -2.029) 5.577 2.357 ( -0.000 5.195 2.029) 5.577 2.601 ( 0.000 -5.390 -0.993) 5.480 2.601 ( -0.000 5.390 0.993) 5.480 2.806 ( 0.000 -8.917 -1.145) 8.991 2.806 ( -0.000 8.917 1.145) 8.991 2.961 ( 0.000 -1.689 -0.901) 1.914 2.961 ( -0.000 1.689 0.901) 1.914 3.217 ( 0.000 -2.297 0.215) 2.307 3.217 ( -0.000 2.297 -0.215) 2.307 3.353 ( 0.000 -1.610 0.758) 1.779 3.353 ( -0.000 1.610 -0.758) 1.779 3.449 ( 0.000 -1.348 -5.676) 5.834 3.449 ( -0.000 1.348 5.676) 5.834 3.667 ( 0.000 1.524 -2.635) 3.044 3.667 ( -0.000 -1.524 2.635) 3.044 4.220 ( 0.000 -7.024 0.235) 7.027 4.220 ( -0.000 7.024 -0.235) 7.027 4.409 ( 0.000 -2.571 1.577) 3.016 4.409 ( -0.000 2.571 -1.577) 3.016 5.000 ( 0.000 -7.635 0.830) 7.680 5.000 ( -0.000 7.635 -0.830) 7.680 5.305 ( 0.000 3.637 -6.071) 7.077 5.305 ( -0.000 -3.637 6.071) 7.077 5.572 ( 0.000 -5.017 -3.285) 5.997 5.572 ( -0.000 5.017 3.285) 5.997 6.182 ( 0.000 1.360 -1.783) 2.243 6.182 ( -0.000 -1.360 1.783) 2.243 6.501 ( 0.000 10.985 -8.657) 13.986 6.501 ( -0.000 -10.985 8.657) 13.986 7.122 ( 0.000 4.643 -4.993) 6.818 7.122 ( -0.000 -4.643 4.993) 6.818 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 4.234 -6.514 -3.566) 8.549 0.853 ( -1.592 -10.276 -2.622) 10.724 1.112 ( 5.276 6.877 -4.094) 9.586 1.246 ( -5.755 4.133 -0.132) 7.087 1.307 ( -0.003 -3.222 -0.719) 3.301 1.346 ( -0.961 -3.683 -1.602) 4.130 1.482 ( 0.889 2.559 -1.997) 3.365 1.560 ( -3.721 1.457 -0.401) 4.016 1.672 ( 1.831 -10.404 -3.275) 11.059 1.738 ( -0.498 -8.045 -2.730) 8.510 1.881 ( -4.432 -2.898 1.181) 5.425 2.092 ( 1.003 -0.298 -1.092) 1.512 2.203 ( 3.492 -0.850 -7.209) 8.055 2.254 ( 1.846 -4.631 -4.945) 7.021 2.283 ( -4.480 10.281 -2.995) 11.608 2.323 ( -4.940 7.882 3.045) 9.788 2.393 ( -0.938 6.234 4.194) 7.571 2.476 ( 2.027 -4.236 -4.845) 6.747 2.575 ( -5.302 0.371 3.622) 6.432 2.662 ( 4.678 1.935 4.260) 6.617 2.776 ( 1.508 4.762 0.494) 5.019 2.871 ( -2.403 0.850 1.010) 2.741 2.962 ( -1.619 1.806 2.843) 3.737 2.998 ( -1.226 5.061 1.988) 5.574 3.131 ( -0.906 -6.063 4.519) 7.616 3.271 ( 0.768 0.053 2.842) 2.944 3.311 ( 1.730 -2.895 2.482) 4.188 3.415 ( 1.863 1.051 -2.921) 3.621 3.431 ( 1.722 -0.094 1.614) 2.362 3.498 ( 0.347 1.542 -0.187) 1.592 3.680 ( 0.451 1.306 -2.319) 2.700 3.695 ( -0.321 0.503 -1.776) 1.874 4.039 ( 1.766 -9.005 -2.315) 9.464 4.304 ( 2.875 -1.471 -3.123) 4.493 4.409 ( 5.309 -2.824 5.214) 7.959 4.475 ( -2.211 4.448 0.635) 5.007 4.725 ( -3.067 -9.211 0.724) 9.735 5.070 ( 6.336 -3.503 5.162) 8.892 5.220 ( -5.554 0.262 1.618) 5.790 5.423 ( 1.838 2.674 -1.349) 3.514 5.509 ( 2.258 -3.193 -2.340) 4.557 5.708 ( 2.627 3.571 5.355) 6.952 6.051 ( -0.614 -7.017 7.544) 10.321 6.170 ( -2.507 2.200 0.824) 3.436 6.266 ( -6.507 -3.401 0.804) 7.386 6.667 ( -2.888 6.612 -9.881) 12.235 7.090 ( 1.134 0.055 4.420) 4.563 7.220 ( 0.727 2.258 -1.744) 2.944 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 10.764 10.764 0.000) 15.222 0.512 ( 10.209 10.209 0.000) 14.437 0.944 ( 19.062 19.062 0.000) 26.958 1.080 ( -0.020 -0.020 0.000) 0.028 1.217 ( -2.767 -2.767 0.000) 3.913 1.251 ( 1.602 1.602 0.000) 2.265 1.410 ( -0.682 -0.682 0.000) 0.965 1.570 ( 0.431 0.431 0.000) 0.609 1.713 ( -6.216 -6.216 0.000) 8.790 1.725 ( 4.135 4.135 0.000) 5.848 1.780 ( -6.818 -6.818 0.000) 9.642 1.948 ( 2.271 2.271 0.000) 3.212 1.960 ( 5.069 5.069 0.000) 7.169 2.039 ( 0.874 0.874 0.000) 1.236 2.435 ( -0.909 -0.909 0.000) 1.286 2.441 ( -7.004 -7.004 0.000) 9.905 2.483 ( -2.824 -2.824 0.000) 3.994 2.635 ( -1.306 -1.306 0.000) 1.848 2.645 ( 1.079 1.079 0.000) 1.526 2.792 ( -1.608 -1.608 0.000) 2.274 2.870 ( -3.901 -3.901 0.000) 5.516 2.937 ( -4.195 -4.195 0.000) 5.932 3.131 ( -7.201 -7.201 0.000) 10.184 3.191 ( 1.278 1.278 0.000) 1.808 3.217 ( 2.370 2.370 0.000) 3.352 3.254 ( 0.435 0.435 0.000) 0.615 3.300 ( 2.703 2.703 0.000) 3.823 3.353 ( 0.150 0.150 0.000) 0.212 3.414 ( 1.872 1.872 0.000) 2.647 3.448 ( 0.559 0.559 0.000) 0.791 3.506 ( -0.926 -0.926 0.000) 1.310 3.835 ( -3.492 -3.492 0.000) 4.938 3.865 ( 3.687 3.687 0.000) 5.214 4.178 ( 2.771 2.771 0.000) 3.919 4.446 ( 6.023 6.023 0.000) 8.517 4.558 ( 4.526 4.526 0.000) 6.401 4.599 ( -3.993 -3.993 0.000) 5.647 5.218 ( 4.260 4.260 0.000) 6.024 5.270 ( -4.483 -4.483 0.000) 6.340 5.437 ( -1.041 -1.041 0.000) 1.472 5.657 ( -0.468 -0.468 0.000) 0.662 5.862 ( 0.783 0.783 0.000) 1.108 6.038 ( 6.691 6.691 0.000) 9.462 6.259 ( -4.299 -4.299 0.000) 6.080 6.343 ( -1.676 -1.676 0.000) 2.370 6.414 ( -5.281 -5.281 0.000) 7.468 7.110 ( -1.485 -1.485 0.000) 2.101 7.312 ( 1.341 1.341 0.000) 1.896 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 2.272 2.272 0.000) 3.213 0.917 ( 9.772 9.772 0.000) 13.819 1.100 ( -7.353 -7.353 0.000) 10.398 1.180 ( 0.572 0.572 0.000) 0.809 1.249 ( 4.830 4.830 0.000) 6.830 1.300 ( 0.673 0.673 0.000) 0.951 1.420 ( -6.551 -6.551 0.000) 9.264 1.534 ( -0.335 -0.335 0.000) 0.474 1.585 ( 5.331 5.331 0.000) 7.539 1.833 ( 1.697 1.697 0.000) 2.400 1.857 ( 9.419 9.419 0.000) 13.321 2.017 ( -10.563 -10.563 0.000) 14.938 2.076 ( 0.908 0.908 0.000) 1.284 2.146 ( 5.103 5.103 0.000) 7.217 2.279 ( -2.850 -2.850 0.000) 4.030 2.290 ( -5.906 -5.906 0.000) 8.352 2.300 ( 8.766 8.766 0.000) 12.397 2.514 ( -10.691 -10.691 0.000) 15.119 2.639 ( -0.403 -0.403 0.000) 0.569 2.656 ( 0.221 0.221 0.000) 0.312 2.732 ( -1.547 -1.547 0.000) 2.187 2.867 ( 1.920 1.920 0.000) 2.716 2.908 ( -4.294 -4.294 0.000) 6.072 3.291 ( -7.201 -7.201 0.000) 10.183 3.300 ( -2.331 -2.331 0.000) 3.297 3.310 ( 1.638 1.638 0.000) 2.316 3.313 ( 2.972 2.972 0.000) 4.202 3.349 ( 3.093 3.093 0.000) 4.374 3.432 ( -0.624 -0.624 0.000) 0.882 3.449 ( 3.306 3.306 0.000) 4.676 3.488 ( 2.654 2.654 0.000) 3.754 3.799 ( 1.101 1.101 0.000) 1.558 4.060 ( 3.723 3.723 0.000) 5.265 4.320 ( 3.713 3.713 0.000) 5.250 4.378 ( -5.840 -5.840 0.000) 8.259 4.682 ( 1.091 1.091 0.000) 1.542 4.707 ( 5.738 5.738 0.000) 8.115 4.964 ( -9.078 -9.078 0.000) 12.839 5.308 ( -0.204 -0.204 0.000) 0.289 5.473 ( 2.688 2.688 0.000) 3.802 5.608 ( -1.910 -1.910 0.000) 2.702 5.898 ( 0.723 0.723 0.000) 1.023 6.080 ( -3.114 -3.114 0.000) 4.403 6.117 ( -7.078 -7.078 0.000) 10.010 6.223 ( -3.675 -3.675 0.000) 5.198 6.300 ( 4.052 4.052 0.000) 5.731 7.072 ( -0.619 -0.619 0.000) 0.876 7.343 ( 0.512 0.512 0.000) 0.724 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.457 ( -0.000 -0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.693 ( -0.000 -0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.027 ( -0.000 -0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.419 ( -0.000 -0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.458 ( -0.000 -0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.586 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.914 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.391 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 7.359 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 0.000 -10.504 -8.560) 13.550 0.493 ( 0.000 -15.226 -6.647) 16.614 0.775 ( 0.000 -24.531 -10.212) 26.571 1.106 ( -0.000 8.539 -3.700) 9.306 1.327 ( 0.000 -9.437 -0.449) 9.448 1.375 ( 0.000 -0.205 -1.836) 1.848 1.408 ( 0.000 0.322 -0.925) 0.979 1.418 ( -0.000 2.246 0.022) 2.246 1.676 ( 0.000 -7.894 4.127) 8.908 1.817 ( -0.000 9.583 0.356) 9.590 1.884 ( 0.000 2.882 -2.508) 3.821 1.914 ( 0.000 -4.927 0.899) 5.008 1.995 ( 0.000 -4.660 -6.352) 7.878 2.065 ( 0.000 -0.380 -5.571) 5.584 2.294 ( -0.000 -11.174 11.739) 16.206 2.488 ( -0.000 7.304 -2.733) 7.799 2.533 ( -0.000 6.737 3.301) 7.502 2.595 ( 0.000 -1.119 -0.868) 1.416 2.681 ( 0.000 0.429 -2.196) 2.237 2.821 ( -0.000 2.533 1.700) 3.050 2.884 ( -0.000 10.786 3.671) 11.394 2.956 ( -0.000 1.421 2.377) 2.769 3.065 ( -0.000 -0.198 8.432) 8.434 3.144 ( -0.000 -3.547 5.726) 6.736 3.223 ( -0.000 3.310 0.630) 3.370 3.262 ( -0.000 4.705 -1.000) 4.810 3.321 ( -0.000 -2.523 3.211) 4.084 3.324 ( 0.000 -1.645 -3.243) 3.637 3.404 ( 0.000 0.369 -3.421) 3.441 3.487 ( 0.000 -1.294 -2.952) 3.223 3.550 ( 0.000 -6.498 -3.709) 7.482 3.793 ( 0.000 -8.258 3.386) 8.925 3.842 ( -0.000 6.519 4.748) 8.065 4.157 ( 0.000 -2.872 -1.356) 3.176 4.305 ( 0.000 -5.115 2.209) 5.572 4.552 ( 0.000 -10.049 0.234) 10.052 4.635 ( -0.000 3.875 0.877) 3.973 4.887 ( -0.000 -19.226 20.710) 28.259 5.361 ( 0.000 0.655 -1.068) 1.253 5.433 ( -0.000 -2.216 6.900) 7.248 5.456 ( -0.000 1.660 0.083) 1.662 5.802 ( -0.000 1.694 2.690) 3.179 5.952 ( 0.000 -11.387 4.869) 12.384 6.276 ( -0.000 2.394 2.910) 3.769 6.347 ( -0.000 1.564 -1.068) 1.894 6.543 ( 0.000 -4.696 -2.125) 5.154 7.212 ( 0.000 0.720 -1.584) 1.740 7.263 ( -0.000 9.421 -2.811) 9.832 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -0.000 12.366 0.986) 12.405 0.816 ( -0.000 14.418 2.822) 14.692 0.972 ( 0.000 -5.055 2.936) 5.846 1.249 ( -0.000 13.938 3.418) 14.351 1.343 ( 0.000 1.007 -1.286) 1.633 1.350 ( 0.000 -2.741 0.172) 2.746 1.401 ( -0.000 0.830 2.372) 2.513 1.638 ( 0.000 -5.958 -1.056) 6.051 1.670 ( -0.000 1.886 -0.073) 1.888 1.677 ( -0.000 15.312 3.648) 15.741 1.947 ( -0.000 4.799 -0.947) 4.891 2.010 ( -0.000 4.767 2.061) 5.194 2.044 ( -0.000 0.779 4.995) 5.056 2.195 ( -0.000 8.876 3.843) 9.672 2.277 ( 0.000 -10.377 1.843) 10.539 2.378 ( 0.000 -5.219 2.530) 5.800 2.396 ( 0.000 -0.044 -6.593) 6.593 2.573 ( 0.000 -9.638 0.075) 9.638 2.600 ( 0.000 -1.133 -3.007) 3.213 2.708 ( 0.000 -5.372 -0.184) 5.375 2.764 ( 0.000 -1.636 -3.461) 3.828 2.928 ( 0.000 -0.855 0.466) 0.974 3.014 ( 0.000 -10.187 1.584) 10.309 3.059 ( 0.000 -1.599 -7.053) 7.232 3.214 ( 0.000 2.246 -3.638) 4.276 3.274 ( 0.000 0.776 -0.667) 1.024 3.348 ( -0.000 -1.417 5.555) 5.733 3.352 ( -0.000 0.867 1.094) 1.396 3.376 ( 0.000 -0.693 -4.325) 4.380 3.536 ( -0.000 2.924 -0.434) 2.956 3.595 ( -0.000 -0.545 6.641) 6.664 3.702 ( 0.000 -5.725 -1.994) 6.063 4.000 ( -0.000 11.507 -0.299) 11.511 4.225 ( -0.000 2.788 1.206) 3.037 4.400 ( -0.000 3.234 -1.987) 3.796 4.519 ( 0.000 -6.510 -0.510) 6.530 4.799 ( -0.000 12.101 -1.153) 12.156 5.087 ( 0.000 1.803 -4.879) 5.202 5.323 ( 0.000 -3.302 1.760) 3.742 5.421 ( 0.000 -1.177 -9.074) 9.150 5.450 ( -0.000 1.263 1.651) 2.079 5.728 ( 0.000 -4.916 -1.142) 5.047 6.201 ( 0.000 6.451 -6.291) 9.011 6.229 ( 0.000 -2.589 -2.607) 3.674 6.351 ( -0.000 6.735 1.052) 6.817 6.502 ( -0.000 -6.734 11.036) 12.928 7.168 ( 0.000 -3.888 1.707) 4.246 7.174 ( 0.000 -0.014 -5.120) 5.120 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 4.745 -4.805 0.054) 6.753 0.976 ( 4.877 10.397 -2.612) 11.777 1.040 ( -6.035 6.230 2.030) 8.909 1.123 ( -5.303 -4.857 -1.559) 7.358 1.360 ( 1.861 0.276 -0.322) 1.908 1.393 ( -3.080 -2.574 -0.976) 4.131 1.440 ( -2.698 5.674 1.867) 6.555 1.483 ( -0.139 2.047 -0.959) 2.265 1.874 ( 2.015 -3.464 2.350) 4.646 1.940 ( -4.265 6.386 0.476) 7.694 1.971 ( -1.887 0.912 0.767) 2.231 2.019 ( -1.969 4.596 0.632) 5.040 2.078 ( -5.239 -0.814 -1.290) 5.457 2.150 ( -2.264 3.815 1.234) 4.605 2.239 ( -4.341 -2.582 -3.161) 5.959 2.273 ( 3.875 3.085 0.919) 5.037 2.422 ( 2.029 -1.031 -0.041) 2.277 2.449 ( 1.156 1.838 -0.022) 2.172 2.605 ( -0.799 -3.904 1.572) 4.284 2.636 ( 2.407 0.133 -2.198) 3.262 2.747 ( 0.719 2.702 -0.098) 2.798 2.851 ( -1.630 0.518 -1.376) 2.196 2.916 ( -1.244 -1.995 2.386) 3.350 2.967 ( 0.264 -7.048 -3.311) 7.791 3.224 ( -1.882 -6.265 -0.184) 6.544 3.276 ( 1.957 -0.759 -1.442) 2.547 3.307 ( 2.333 -1.868 4.085) 5.061 3.387 ( 2.289 -0.839 2.720) 3.653 3.420 ( 5.242 2.392 -1.019) 5.851 3.482 ( -2.473 -0.203 -0.241) 2.493 3.638 ( -1.651 4.737 0.830) 5.085 3.703 ( 3.321 -0.020 -0.549) 3.366 4.223 ( -1.204 8.718 -0.023) 8.801 4.255 ( 0.622 -4.426 -2.146) 4.959 4.371 ( 0.359 -2.699 3.387) 4.345 4.491 ( 4.899 -1.272 -2.386) 5.596 4.920 ( -5.628 -10.087 0.701) 11.573 4.973 ( -4.336 9.575 -1.855) 10.674 5.249 ( 1.961 -5.709 3.006) 6.744 5.459 ( 1.668 0.902 -7.402) 7.641 5.530 ( 2.087 3.867 3.761) 5.784 5.661 ( 4.336 -6.114 -1.788) 7.705 6.089 ( -3.063 -7.179 3.932) 8.740 6.144 ( -4.322 -0.468 -0.191) 4.351 6.313 ( -4.944 -5.167 5.116) 8.793 6.584 ( -5.276 14.908 -6.181) 16.979 7.057 ( 1.446 -4.644 4.320) 6.505 7.244 ( 2.863 0.604 -4.124) 5.056 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 11.210 6.224 -0.336) 12.826 0.802 ( 11.937 -0.522 -2.653) 12.240 1.049 ( -5.521 6.666 -2.586) 9.033 1.252 ( -1.080 -5.655 0.698) 5.799 1.289 ( 4.316 -0.665 -1.370) 4.576 1.306 ( 5.702 -1.585 -2.376) 6.377 1.473 ( -4.094 3.841 0.713) 5.659 1.557 ( 1.629 -5.660 -0.282) 5.897 1.600 ( 6.516 -1.509 -2.809) 7.254 1.719 ( 8.251 2.270 -0.541) 8.574 1.888 ( 5.441 -4.834 -0.217) 7.281 2.049 ( 2.213 3.909 -3.021) 5.413 2.087 ( 1.192 3.135 -4.763) 5.825 2.192 ( 8.247 0.878 -2.579) 8.686 2.233 ( -10.704 -5.356 -1.596) 12.075 2.369 ( -3.871 -1.836 -1.215) 4.453 2.397 ( -4.661 -4.706 0.564) 6.648 2.492 ( -4.383 2.726 5.600) 7.615 2.638 ( -0.361 -2.447 2.048) 3.211 2.735 ( -2.315 2.373 2.345) 4.061 2.769 ( -7.291 -1.306 0.334) 7.415 2.861 ( -1.358 -3.536 -1.923) 4.249 2.984 ( -4.667 -3.330 0.200) 5.736 3.085 ( -3.261 3.189 6.751) 8.148 3.226 ( 4.759 0.313 5.552) 7.319 3.316 ( -0.249 1.717 -1.046) 2.026 3.341 ( -0.812 -0.898 1.142) 1.665 3.355 ( 0.822 2.513 -0.134) 2.647 3.407 ( -1.078 3.097 -3.123) 4.529 3.500 ( 0.844 -2.704 -0.794) 2.942 3.571 ( -0.024 -1.917 -6.830) 7.094 3.729 ( -2.193 1.963 2.744) 4.024 4.018 ( 9.430 1.415 -0.431) 9.545 4.260 ( 2.663 3.027 -1.627) 4.347 4.479 ( -4.384 -0.785 0.927) 4.550 4.487 ( 0.007 4.516 2.183) 5.016 4.743 ( 10.700 -3.578 1.130) 11.338 5.115 ( -7.077 -2.031 0.475) 7.378 5.279 ( 2.985 -0.080 2.312) 3.777 5.449 ( 1.133 1.488 0.657) 1.982 5.494 ( -1.758 2.941 5.183) 6.213 5.783 ( -4.629 4.322 2.501) 6.809 6.156 ( 1.093 -3.245 3.633) 4.992 6.193 ( -3.136 -3.207 2.167) 4.982 6.285 ( 10.515 -4.482 1.262) 11.500 6.467 ( -7.756 -4.053 -11.703) 14.613 7.110 ( -0.658 -1.101 -1.484) 1.961 7.255 ( -1.333 3.046 4.492) 5.588 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.586 -0.586 0.117) 0.837 0.914 ( 5.377 -5.377 -1.381) 7.729 1.092 ( -8.283 8.283 -0.986) 11.755 1.222 ( -1.513 1.513 -0.943) 2.338 1.293 ( -0.871 0.871 1.277) 1.774 1.413 ( 2.506 -2.506 -2.332) 4.243 1.453 ( -4.803 4.803 -2.448) 7.220 1.587 ( -1.411 1.411 -4.498) 4.921 1.717 ( -1.406 1.406 3.905) 4.382 1.825 ( 8.630 -8.630 1.362) 12.280 1.884 ( 3.147 -3.147 -9.475) 10.468 2.066 ( -0.665 0.665 1.827) 2.054 2.066 ( -10.978 10.978 2.194) 15.679 2.150 ( -10.539 10.539 -2.310) 15.082 2.266 ( 1.396 -1.396 9.482) 9.686 2.345 ( -4.364 4.364 0.527) 6.195 2.464 ( 1.603 -1.603 -9.205) 9.480 2.481 ( 2.213 -2.213 -1.469) 3.457 2.575 ( 1.551 -1.551 0.012) 2.194 2.748 ( -1.758 1.758 1.782) 3.058 2.790 ( -1.355 1.355 3.076) 3.624 2.821 ( 8.561 -8.561 -5.324) 13.227 2.852 ( -5.724 5.724 -0.602) 8.118 2.991 ( 0.896 -0.896 4.333) 4.515 2.996 ( -0.034 0.034 2.047) 2.048 3.276 ( 1.569 -1.569 -0.267) 2.234 3.340 ( 5.123 -5.123 2.923) 7.812 3.369 ( 3.181 -3.181 3.900) 5.953 3.475 ( -1.845 1.845 -0.984) 2.789 3.584 ( 1.918 -1.918 -1.955) 3.343 3.667 ( -4.158 4.158 0.221) 5.884 3.749 ( 1.752 -1.752 -1.926) 3.138 4.133 ( 2.520 -2.520 -2.792) 4.527 4.309 ( -5.209 5.209 0.127) 7.367 4.410 ( 4.382 -4.382 5.891) 8.551 4.523 ( 4.568 -4.568 -2.387) 6.887 4.688 ( 0.374 -0.374 -0.185) 0.560 5.055 ( -8.363 8.363 -2.829) 12.161 5.169 ( 7.487 -7.487 3.963) 11.306 5.482 ( -0.549 0.549 -4.261) 4.331 5.638 ( -0.038 0.038 5.193) 5.193 5.643 ( 5.975 -5.975 -2.458) 8.800 5.929 ( 2.929 -2.929 8.210) 9.196 6.108 ( -2.787 2.787 0.879) 4.038 6.146 ( -1.989 1.989 -0.635) 2.883 6.689 ( -10.505 10.505 -7.431) 16.611 7.031 ( 3.225 -3.225 6.051) 7.577 7.288 ( 0.824 -0.824 -3.290) 3.490 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 1.949 -7.487 -1.905) 7.967 0.966 ( -1.060 -8.019 1.844) 8.296 1.065 ( -7.721 8.139 -0.626) 11.236 1.106 ( 8.280 6.015 1.245) 10.310 1.312 ( -3.060 -2.497 -0.709) 4.013 1.350 ( 3.940 -1.648 0.815) 4.348 1.424 ( 4.204 -1.070 -1.415) 4.563 1.515 ( 1.644 2.260 2.910) 4.035 1.800 ( -1.724 -6.920 -1.409) 7.270 1.818 ( 5.103 -5.524 -3.266) 8.199 1.902 ( 5.113 -5.001 3.267) 7.863 2.022 ( -0.319 2.812 -0.143) 2.834 2.041 ( -3.260 -1.170 3.076) 4.632 2.050 ( -6.472 -3.048 2.548) 7.595 2.209 ( 4.291 -0.046 -3.469) 5.518 2.362 ( -2.777 0.634 -3.793) 4.744 2.424 ( 1.799 1.231 -3.856) 4.430 2.506 ( 3.312 3.489 1.481) 5.033 2.567 ( 1.060 0.073 0.534) 1.189 2.655 ( 4.441 -1.292 3.416) 5.750 2.792 ( -1.218 -0.700 0.215) 1.421 2.805 ( -1.549 -1.902 -1.762) 3.020 2.903 ( 2.593 2.802 -1.882) 4.257 3.027 ( -9.305 5.029 6.140) 12.230 3.137 ( -6.559 -5.493 -1.362) 8.664 3.289 ( 1.421 -0.341 4.358) 4.596 3.395 ( 0.029 2.720 -2.433) 3.649 3.438 ( 0.810 -1.175 -0.362) 1.472 3.452 ( -3.557 4.228 -3.030) 6.302 3.557 ( 3.871 5.887 2.007) 7.326 3.574 ( 3.710 -3.192 -5.500) 7.362 3.772 ( -0.379 2.319 3.423) 4.152 4.180 ( 6.284 -2.436 -0.649) 6.771 4.226 ( -5.576 -2.683 1.875) 6.466 4.436 ( 1.656 4.950 -4.996) 7.225 4.612 ( -3.267 5.644 2.770) 7.086 4.779 ( -7.838 -6.854 -0.949) 10.455 4.864 ( 9.045 -5.105 3.309) 10.901 5.291 ( -3.378 1.534 -2.827) 4.664 5.479 ( -0.816 0.006 6.506) 6.557 5.592 ( 3.777 3.356 -4.782) 6.956 5.779 ( -5.996 5.943 3.737) 9.232 6.022 ( -4.759 -2.473 -4.956) 7.303 6.065 ( 0.253 -2.311 -0.767) 2.448 6.186 ( -5.102 -5.999 -3.529) 8.629 6.437 ( 11.830 -7.676 6.062) 15.350 7.091 ( -1.862 1.341 -4.963) 5.468 7.298 ( -0.175 1.850 4.345) 4.725 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -8.228 8.228 5.633) 12.928 0.566 ( -8.634 8.634 5.308) 13.314 1.007 ( -16.802 16.802 5.963) 24.498 1.121 ( 0.191 -0.191 4.432) 4.441 1.213 ( 1.453 -1.453 0.168) 2.062 1.281 ( 0.106 -0.106 2.692) 2.696 1.420 ( -0.127 0.127 1.193) 1.206 1.562 ( -0.251 0.251 -0.669) 0.757 1.637 ( -0.483 0.483 -4.694) 4.744 1.717 ( 5.874 -5.874 0.481) 8.321 1.869 ( 2.912 -2.912 4.466) 6.075 1.967 ( -3.415 3.415 2.361) 5.376 2.016 ( -4.773 4.773 5.317) 8.592 2.081 ( -0.998 0.998 4.827) 5.029 2.360 ( -1.767 1.767 -5.219) 5.786 2.480 ( 5.873 -5.873 2.247) 8.604 2.487 ( 3.848 -3.848 0.433) 5.459 2.583 ( 1.160 -1.160 -5.572) 5.808 2.633 ( 1.369 -1.369 -0.956) 2.160 2.791 ( 2.802 -2.802 -1.421) 4.209 2.865 ( 1.592 -1.592 -0.389) 2.285 2.919 ( 3.291 -3.291 -1.976) 5.056 3.098 ( 1.553 -1.553 -4.537) 5.041 3.119 ( -2.077 2.077 -7.798) 8.332 3.148 ( 4.650 -4.650 -1.057) 6.661 3.277 ( -1.765 1.765 -0.091) 2.497 3.336 ( -0.920 0.920 -3.695) 3.918 3.336 ( -1.467 1.467 4.099) 4.595 3.435 ( -0.349 0.349 2.947) 2.988 3.474 ( -0.076 0.076 2.566) 2.568 3.572 ( -1.344 1.344 5.109) 5.451 3.783 ( 2.250 -2.250 -4.075) 5.170 3.867 ( -3.851 3.851 -0.493) 5.468 4.192 ( -2.959 2.959 1.660) 4.502 4.410 ( -5.863 5.863 -3.919) 9.171 4.562 ( -4.190 4.190 0.418) 5.940 4.593 ( 3.624 -3.624 -0.635) 5.164 5.090 ( -10.476 10.476 -14.551) 20.767 5.279 ( 4.459 -4.459 0.935) 6.375 5.439 ( 0.443 -0.443 0.065) 0.629 5.510 ( -2.031 2.031 -7.233) 7.782 5.828 ( -0.615 0.615 -3.646) 3.748 6.014 ( -6.418 6.418 -4.357) 10.068 6.251 ( 2.220 -2.220 -2.635) 4.099 6.265 ( 4.177 -4.177 0.609) 5.938 6.572 ( 0.909 -0.909 8.043) 8.146 7.141 ( 3.271 -3.271 3.049) 5.540 7.274 ( 0.132 -0.132 -2.896) 2.902 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 -5.927 -5.677) 8.207 0.877 ( 0.000 -12.243 -3.680) 12.784 1.048 ( 0.000 6.576 -5.284) 8.436 1.284 ( 0.000 -6.795 0.348) 6.804 1.322 ( -0.000 0.268 0.903) 0.942 1.363 ( 0.000 0.744 -1.681) 1.838 1.462 ( 0.000 -1.015 -4.016) 4.142 1.619 ( -0.000 1.567 0.803) 1.761 1.665 ( 0.000 -1.249 0.691) 1.427 1.760 ( 0.000 -13.025 -5.042) 13.967 1.931 ( 0.000 -4.680 1.140) 4.817 2.072 ( 0.000 -4.673 -4.634) 6.581 2.155 ( 0.000 0.159 -7.174) 7.175 2.259 ( 0.000 1.226 -2.717) 2.980 2.271 ( -0.000 -1.969 3.265) 3.813 2.344 ( -0.000 9.289 -1.456) 9.402 2.444 ( 0.000 -2.899 -4.236) 5.133 2.538 ( -0.000 12.825 3.028) 13.178 2.538 ( -0.000 3.921 3.231) 5.081 2.694 ( -0.000 0.857 3.512) 3.615 2.697 ( -0.000 2.667 1.209) 2.928 2.923 ( -0.000 -1.919 1.486) 2.427 2.942 ( -0.000 0.728 5.433) 5.481 3.047 ( -0.000 8.561 -1.433) 8.680 3.140 ( -0.000 -4.466 3.945) 5.959 3.236 ( -0.000 -0.129 3.060) 3.063 3.304 ( -0.000 -2.757 3.361) 4.347 3.375 ( 0.000 0.496 -1.178) 1.278 3.441 ( 0.000 0.441 -3.668) 3.694 3.493 ( -0.000 2.317 4.747) 5.282 3.666 ( -0.000 1.617 1.509) 2.211 3.704 ( 0.000 0.542 -5.121) 5.150 4.014 ( 0.000 -10.958 -2.422) 11.223 4.265 ( 0.000 -2.070 -3.249) 3.852 4.349 ( -0.000 -3.852 3.576) 5.256 4.503 ( -0.000 5.686 1.334) 5.840 4.778 ( 0.000 -11.425 1.085) 11.477 4.962 ( 0.000 -11.304 7.480) 13.555 5.322 ( -0.000 4.673 2.116) 5.130 5.373 ( 0.000 1.938 -3.721) 4.196 5.484 ( 0.000 -2.882 -1.823) 3.411 5.675 ( -0.000 4.036 4.392) 5.965 6.066 ( -0.000 -10.052 8.430) 13.119 6.200 ( -0.000 1.138 1.046) 1.546 6.356 ( 0.000 -1.539 0.277) 1.564 6.676 ( 0.000 1.215 -7.474) 7.572 7.087 ( -0.000 4.752 3.593) 5.957 7.208 ( 0.000 2.980 -2.620) 3.968 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( -0.000 15.594 0.000) 15.594 0.424 ( -0.000 18.596 0.000) 18.596 0.662 ( -0.000 29.910 0.000) 29.910 1.071 ( 0.000 -8.717 -0.000) 8.717 1.324 ( -0.000 11.972 0.000) 11.972 1.361 ( 0.000 -0.390 -0.000) 0.390 1.398 ( 0.000 -3.052 -0.000) 3.052 1.418 ( 0.000 -2.288 -0.000) 2.288 1.744 ( -0.000 13.521 0.000) 13.521 1.818 ( 0.000 -8.437 -0.000) 8.437 1.841 ( 0.000 -7.825 -0.000) 7.825 1.924 ( -0.000 4.057 0.000) 4.057 1.926 ( -0.000 0.333 0.000) 0.333 2.016 ( 0.000 -0.225 -0.000) 0.225 2.460 ( 0.000 -7.396 -0.000) 7.396 2.463 ( -0.000 5.140 0.000) 5.140 2.562 ( 0.000 -8.764 -0.000) 8.764 2.587 ( -0.000 2.910 0.000) 2.910 2.607 ( 0.000 -2.590 -0.000) 2.590 2.839 ( 0.000 -1.582 -0.000) 1.582 2.920 ( 0.000 -11.472 -0.000) 11.472 2.977 ( 0.000 -1.956 -0.000) 1.956 3.171 ( -0.000 0.292 0.000) 0.292 3.223 ( -0.000 1.935 0.000) 1.935 3.231 ( -0.000 0.849 0.000) 0.849 3.240 ( 0.000 -9.816 -0.000) 9.816 3.270 ( -0.000 3.418 0.000) 3.418 3.320 ( 0.000 -0.141 -0.000) 0.141 3.393 ( -0.000 3.462 0.000) 3.462 3.455 ( -0.000 2.025 0.000) 2.025 3.503 ( -0.000 4.380 0.000) 4.380 3.837 ( -0.000 2.753 0.000) 2.753 3.886 ( 0.000 -7.198 -0.000) 7.198 4.145 ( -0.000 2.757 0.000) 2.757 4.325 ( -0.000 4.741 0.000) 4.741 4.555 ( -0.000 10.735 0.000) 10.735 4.643 ( 0.000 -4.099 -0.000) 4.099 5.116 ( -0.000 2.082 0.000) 2.082 5.352 ( 0.000 -0.827 -0.000) 0.827 5.457 ( 0.000 -2.383 -0.000) 2.383 5.622 ( 0.000 -3.503 -0.000) 3.503 5.810 ( 0.000 -3.018 -0.000) 3.018 6.000 ( -0.000 12.736 0.000) 12.736 6.335 ( 0.000 -2.315 -0.000) 2.315 6.362 ( 0.000 -1.074 -0.000) 1.074 6.472 ( 0.000 -5.676 -0.000) 5.676 7.197 ( 0.000 -0.565 -0.000) 0.565 7.225 ( 0.000 -0.002 -0.000) 0.002 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 6.617 12.953 0.000) 14.546 0.774 ( -0.356 12.878 -0.000) 12.883 1.025 ( 6.966 -4.808 0.000) 8.464 1.262 ( -1.850 1.076 -0.000) 2.140 1.272 ( -2.160 6.419 -0.000) 6.772 1.280 ( -3.240 4.018 -0.000) 5.162 1.485 ( 5.487 -3.665 0.000) 6.598 1.549 ( -5.414 10.813 -0.000) 12.092 1.582 ( -3.257 -5.836 -0.000) 6.684 1.713 ( 2.664 8.897 -0.000) 9.287 1.884 ( -5.760 8.113 -0.000) 9.950 2.015 ( 4.060 0.737 0.000) 4.126 2.046 ( 2.969 2.332 0.000) 3.775 2.165 ( 1.077 11.209 -0.000) 11.261 2.222 ( -4.353 -9.771 -0.000) 10.697 2.342 ( -1.475 -7.367 0.000) 7.513 2.421 ( -6.455 -4.023 -0.000) 7.606 2.567 ( 2.796 -4.629 0.000) 5.408 2.636 ( 1.501 -2.017 0.000) 2.514 2.742 ( -4.866 -5.099 -0.000) 7.048 2.797 ( 4.439 -2.741 0.000) 5.217 2.829 ( -7.019 -2.274 -0.000) 7.378 2.983 ( -2.257 -5.892 -0.000) 6.309 3.200 ( 2.386 -3.834 0.000) 4.516 3.229 ( 3.579 0.230 0.000) 3.587 3.323 ( 3.516 -0.763 0.000) 3.598 3.332 ( -0.372 4.130 -0.000) 4.146 3.350 ( 4.264 2.048 0.000) 4.731 3.422 ( -4.168 -6.447 -0.000) 7.677 3.457 ( -1.743 1.683 -0.000) 2.423 3.500 ( -2.685 4.465 -0.000) 5.210 3.758 ( 2.525 -3.448 0.000) 4.273 4.014 ( 0.974 9.430 -0.000) 9.480 4.245 ( 2.807 3.146 0.000) 4.217 4.482 ( -3.671 -6.652 -0.000) 7.598 4.512 ( 7.574 1.489 0.000) 7.719 4.756 ( -3.571 11.356 -0.000) 11.904 5.117 ( -3.870 -8.101 -0.000) 8.978 5.293 ( 0.504 0.223 0.000) 0.551 5.437 ( 0.684 1.279 0.000) 1.450 5.597 ( 2.800 -3.536 0.000) 4.510 5.797 ( 6.024 -5.309 0.000) 8.030 6.186 ( -6.051 -2.673 -0.000) 6.615 6.245 ( -4.718 -5.764 -0.000) 7.449 6.305 ( -3.303 -1.735 -0.000) 3.731 6.306 ( -2.028 11.801 -0.000) 11.974 7.092 ( -1.993 -1.417 -0.000) 2.445 7.304 ( 3.331 -1.310 0.000) 3.580 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 5.940 -5.940 -5.006) 9.778 0.669 ( 3.174 -3.174 -10.377) 11.307 1.105 ( 12.141 -12.141 -3.871) 17.601 1.231 ( 0.086 -0.086 -7.165) 7.166 1.234 ( -1.205 1.205 -2.285) 2.851 1.329 ( -1.963 1.963 -2.166) 3.522 1.452 ( 2.252 -2.252 -2.112) 3.821 1.558 ( -0.062 0.062 -0.580) 0.587 1.600 ( 1.368 -1.368 -1.291) 2.326 1.725 ( -5.022 5.022 -0.143) 7.104 1.905 ( -2.487 2.487 0.234) 3.525 2.030 ( 4.484 -4.484 -4.346) 7.687 2.113 ( 4.577 -4.577 -3.685) 7.448 2.207 ( 0.995 -0.995 -8.657) 8.770 2.297 ( 7.713 -7.713 -0.253) 10.910 2.442 ( -0.780 0.780 8.973) 9.041 2.505 ( -6.285 6.285 -0.653) 8.912 2.526 ( -5.629 5.629 -2.496) 8.342 2.609 ( -1.367 1.367 2.169) 2.906 2.738 ( -5.209 5.209 3.633) 8.214 2.837 ( 1.542 -1.542 2.984) 3.696 2.865 ( -1.469 1.469 4.131) 4.624 2.990 ( 2.606 -2.606 5.623) 6.723 3.005 ( 0.805 -0.805 5.162) 5.286 3.148 ( -6.588 6.588 -0.627) 9.337 3.259 ( 1.087 -1.087 5.074) 5.302 3.262 ( 0.717 -0.717 1.367) 1.702 3.413 ( 1.680 -1.680 -4.001) 4.653 3.443 ( -1.103 1.103 2.294) 2.774 3.524 ( -0.718 0.718 -2.660) 2.847 3.653 ( 3.636 -3.636 -3.577) 6.264 3.715 ( -1.457 1.457 3.834) 4.352 3.879 ( 6.185 -6.185 -3.096) 9.278 4.236 ( 3.412 -3.412 -3.110) 5.741 4.317 ( 4.998 -4.998 5.926) 9.224 4.563 ( -0.814 0.814 0.867) 1.441 4.583 ( 1.424 -1.424 -0.202) 2.023 4.834 ( 13.713 -13.713 10.638) 22.119 5.305 ( -4.377 4.377 -1.988) 6.501 5.439 ( 0.655 -0.655 -0.635) 1.123 5.471 ( 1.338 -1.338 -0.321) 1.919 5.741 ( 0.277 -0.277 5.658) 5.672 5.898 ( 5.512 -5.512 7.628) 10.906 6.228 ( -2.217 2.217 0.764) 3.227 6.276 ( -3.977 3.977 -0.596) 5.656 6.660 ( 5.572 -5.572 -2.181) 8.176 7.198 ( -7.385 7.385 -2.671) 10.781 7.251 ( -1.148 1.148 -0.725) 1.778 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -7.464 2.185 -0.000) 7.777 0.983 ( -8.350 -0.887 -0.000) 8.397 1.059 ( 8.336 -7.174 0.000) 10.998 1.119 ( 5.392 8.064 0.000) 9.701 1.306 ( -2.655 -3.488 -0.000) 4.384 1.358 ( -1.546 5.032 -0.000) 5.264 1.410 ( -1.174 5.112 -0.000) 5.245 1.544 ( 2.722 2.676 0.000) 3.817 1.784 ( -3.977 11.731 -0.000) 12.387 1.794 ( -8.400 -8.549 -0.000) 11.985 1.949 ( -5.246 7.868 -0.000) 9.456 1.997 ( 5.377 -3.937 0.000) 6.664 2.035 ( 0.615 -0.133 0.000) 0.630 2.154 ( -0.322 -0.939 0.000) 0.993 2.168 ( -5.346 -4.882 -0.000) 7.240 2.281 ( -5.634 -5.244 -0.000) 7.697 2.383 ( 4.663 7.032 0.000) 8.437 2.508 ( 4.160 8.537 0.000) 9.497 2.646 ( 1.354 0.120 0.000) 1.359 2.655 ( 1.198 -0.269 0.000) 1.228 2.748 ( -5.006 3.110 -0.000) 5.893 2.817 ( -4.045 -3.780 -0.000) 5.537 2.884 ( 5.897 0.669 0.000) 5.935 3.096 ( 2.612 -10.190 0.000) 10.520 3.138 ( -2.861 -8.431 0.000) 8.903 3.301 ( 3.790 -1.614 0.000) 4.119 3.407 ( 1.395 -0.123 0.000) 1.400 3.408 ( 5.093 -2.368 0.000) 5.617 3.433 ( -1.365 1.694 -0.000) 2.175 3.511 ( -6.708 7.352 -0.000) 9.952 3.577 ( 5.870 3.708 0.000) 6.943 3.802 ( 3.130 -0.831 0.000) 3.238 4.174 ( -2.535 6.405 -0.000) 6.888 4.249 ( -3.558 -5.662 -0.000) 6.687 4.383 ( 5.025 1.515 0.000) 5.248 4.635 ( 5.033 -2.940 0.000) 5.829 4.771 ( -6.823 -7.593 -0.000) 10.208 4.900 ( -3.894 8.963 -0.000) 9.772 5.265 ( 1.700 -4.030 0.000) 4.374 5.543 ( 3.068 3.378 0.000) 4.563 5.555 ( -0.614 -2.075 0.000) 2.164 5.813 ( 7.247 -6.774 0.000) 9.920 5.956 ( -4.037 -7.397 -0.000) 8.427 6.055 ( -3.364 0.656 -0.000) 3.427 6.161 ( -4.244 -1.981 -0.000) 4.683 6.496 ( -7.597 12.389 -0.000) 14.533 7.042 ( 1.161 -2.495 0.000) 2.752 7.339 ( 1.863 -0.606 0.000) 1.959 ======================= Grid point 34 (19/42) ======================= q-point: ( 0.58 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -8.327 5.229 -1.748) 9.987 0.933 ( 8.327 5.229 1.748) 9.987 1.084 ( -6.260 -5.714 -0.799) 8.514 1.084 ( 6.260 -5.714 0.799) 8.514 1.370 ( -1.880 0.116 -1.039) 2.151 1.370 ( 1.880 0.116 1.039) 2.151 1.466 ( -2.628 -2.514 -0.071) 3.637 1.466 ( 2.628 -2.514 0.071) 3.637 1.922 ( -4.315 0.857 -2.391) 5.007 1.922 ( 4.315 0.857 2.391) 5.007 1.999 ( 6.400 -3.306 -2.303) 7.563 1.999 ( -6.400 -3.306 2.303) 7.563 2.112 ( -1.254 -7.302 -3.965) 8.403 2.112 ( 1.254 -7.302 3.965) 8.403 2.249 ( 2.974 1.801 -3.097) 4.656 2.249 ( -2.974 1.801 3.097) 4.656 2.436 ( -2.007 3.723 -0.106) 4.231 2.436 ( 2.007 3.723 0.106) 4.231 2.622 ( -4.250 0.902 -1.190) 4.504 2.622 ( 4.250 0.902 1.190) 4.504 2.778 ( 1.770 -1.002 -3.974) 4.464 2.778 ( -1.770 -1.002 3.974) 4.464 2.947 ( -0.284 -1.162 -0.718) 1.395 2.947 ( 0.284 -1.162 0.718) 1.395 3.238 ( -3.102 -0.073 -1.863) 3.619 3.238 ( 3.102 -0.073 1.863) 3.619 3.373 ( -2.788 3.452 -3.039) 5.378 3.373 ( 2.788 3.452 3.039) 5.378 3.456 ( -0.328 0.303 -2.704) 2.741 3.456 ( 0.328 0.303 2.704) 2.741 3.672 ( 0.550 0.512 -2.512) 2.622 3.672 ( -0.550 0.512 2.512) 2.622 4.229 ( -7.541 -0.138 0.537) 7.561 4.229 ( 7.541 -0.138 -0.537) 7.561 4.435 ( -0.115 2.959 -3.557) 4.628 4.435 ( 0.115 2.959 3.557) 4.628 4.940 ( -10.046 -5.130 -1.555) 11.387 4.940 ( 10.046 -5.130 1.555) 11.387 5.331 ( -4.609 1.996 -6.012) 7.834 5.331 ( 4.609 1.996 6.012) 7.834 5.605 ( 5.310 3.085 -4.069) 7.367 5.605 ( -5.310 3.085 4.069) 7.367 6.134 ( -1.674 -3.738 -1.163) 4.258 6.134 ( 1.674 -3.738 1.163) 4.258 6.445 ( -11.641 -5.067 -8.561) 15.313 6.445 ( 11.641 -5.067 8.561) 15.313 7.152 ( -2.944 2.288 -5.651) 6.771 7.152 ( 2.944 2.288 5.651) 6.771 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -1.414 1.414 1.288) 2.379 0.898 ( -7.872 7.872 0.140) 11.134 1.081 ( 7.973 -7.973 -0.052) 11.275 1.202 ( 0.754 -0.754 1.079) 1.517 1.308 ( 0.071 -0.071 0.129) 0.163 1.350 ( -3.303 3.303 3.859) 6.059 1.419 ( 4.786 -4.786 1.073) 6.853 1.528 ( 1.460 -1.460 1.632) 2.632 1.717 ( -4.623 4.623 6.429) 9.169 1.793 ( 1.714 -1.714 -1.760) 2.995 1.845 ( -8.332 8.332 -0.778) 11.809 2.081 ( 8.285 -8.285 1.960) 11.879 2.116 ( 2.781 -2.781 -0.649) 3.986 2.130 ( 9.732 -9.732 -4.826) 14.584 2.270 ( -1.572 1.572 8.193) 8.490 2.334 ( -2.987 2.987 2.877) 5.111 2.455 ( 0.124 -0.124 -0.247) 0.303 2.456 ( -1.111 1.111 -7.429) 7.593 2.547 ( -3.331 3.331 4.216) 6.322 2.699 ( 6.857 -6.857 5.108) 10.961 2.778 ( -5.028 5.028 -1.762) 7.325 2.842 ( 1.277 -1.277 -1.659) 2.452 2.872 ( 3.365 -3.365 -1.663) 5.041 3.052 ( 0.533 -0.533 -4.476) 4.539 3.093 ( -1.520 1.520 -6.496) 6.842 3.256 ( 1.495 -1.495 0.928) 2.309 3.399 ( -5.331 5.331 -3.159) 8.174 3.433 ( -0.151 0.151 -1.763) 1.776 3.447 ( 0.261 -0.261 2.104) 2.136 3.538 ( -1.344 1.344 2.810) 3.393 3.666 ( 0.296 -0.296 4.748) 4.766 3.703 ( 0.054 -0.054 -1.433) 1.435 4.090 ( -3.550 3.550 1.768) 5.323 4.312 ( 3.599 -3.599 -0.148) 5.092 4.466 ( -2.566 2.566 3.619) 5.125 4.536 ( -4.595 4.595 -7.495) 9.920 4.685 ( -0.725 0.725 0.166) 1.038 5.005 ( 8.822 -8.822 2.376) 12.701 5.265 ( -5.763 5.763 -5.754) 9.976 5.427 ( 1.595 -1.595 0.689) 2.359 5.582 ( -4.627 4.627 4.031) 7.685 5.747 ( 0.008 -0.008 -6.348) 6.348 6.071 ( -0.961 0.961 -5.505) 5.670 6.129 ( 2.196 -2.196 1.341) 3.382 6.143 ( 0.488 -0.488 -4.190) 4.247 6.526 ( 9.578 -9.578 10.394) 17.074 7.140 ( -2.987 2.987 -3.831) 5.702 7.225 ( 0.418 -0.418 1.493) 1.605 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 0.000 -3.357 -0.583) 3.407 0.920 ( -0.000 11.367 -2.979) 11.751 1.110 ( -0.000 11.928 1.987) 12.093 1.184 ( 0.000 -10.546 -1.295) 10.625 1.325 ( 0.000 -1.265 0.732) 1.462 1.413 ( 0.000 2.490 -3.492) 4.289 1.485 ( -0.000 6.635 2.056) 6.946 1.510 ( 0.000 -2.211 1.081) 2.461 1.830 ( 0.000 -11.295 2.857) 11.651 1.954 ( -0.000 11.739 -2.939) 12.101 2.021 ( -0.000 13.071 1.428) 13.149 2.053 ( 0.000 -5.073 0.306) 5.083 2.115 ( -0.000 1.829 4.503) 4.861 2.197 ( -0.000 5.571 0.092) 5.571 2.232 ( -0.000 5.370 1.591) 5.601 2.344 ( 0.000 -8.209 -3.889) 9.083 2.378 ( 0.000 -0.740 -3.221) 3.305 2.407 ( 0.000 -1.658 -1.324) 2.122 2.591 ( 0.000 -5.722 2.105) 6.096 2.604 ( -0.000 4.946 -2.872) 5.720 2.786 ( -0.000 3.300 2.114) 3.919 2.841 ( 0.000 -6.773 -1.440) 6.924 2.937 ( -0.000 2.585 1.188) 2.845 2.974 ( 0.000 -5.961 -1.737) 6.209 3.226 ( 0.000 -5.496 -0.971) 5.581 3.228 ( 0.000 -0.657 -0.684) 0.948 3.332 ( -0.000 0.502 6.800) 6.818 3.342 ( 0.000 -2.901 0.394) 2.928 3.365 ( -0.000 0.864 -0.477) 0.987 3.531 ( 0.000 -3.365 -3.363) 4.757 3.611 ( -0.000 1.876 2.934) 3.482 3.688 ( -0.000 4.506 0.258) 4.513 4.234 ( -0.000 9.573 -0.941) 9.620 4.236 ( 0.000 -3.073 -1.878) 3.601 4.379 ( 0.000 -5.603 1.709) 5.858 4.434 ( 0.000 0.116 -1.102) 1.108 4.990 ( 0.000 -9.210 0.298) 9.215 5.019 ( -0.000 4.922 -1.043) 5.031 5.226 ( -0.000 -3.260 2.698) 4.231 5.435 ( 0.000 1.582 -7.766) 7.926 5.507 ( -0.000 3.769 3.368) 5.054 5.612 ( 0.000 -5.493 -1.019) 5.587 6.126 ( 0.000 -8.046 4.495) 9.216 6.201 ( 0.000 -1.692 -0.534) 1.774 6.368 ( -0.000 -3.649 5.131) 6.296 6.643 ( -0.000 15.299 -6.339) 16.560 7.041 ( 0.000 -7.355 3.674) 8.222 7.206 ( 0.000 2.210 -3.802) 4.397 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 0.000 -0.000 -14.029) 14.029 0.268 ( 0.000 -0.000 -14.029) 14.029 0.428 ( 0.000 -0.000 -22.997) 22.997 1.190 ( 0.000 -0.000 -0.292) 0.292 1.190 ( 0.000 -0.000 -0.292) 0.292 1.321 ( 0.000 -0.000 -3.420) 3.420 1.385 ( 0.000 -0.000 -2.635) 2.635 1.385 ( 0.000 -0.000 -2.635) 2.635 1.448 ( -0.000 0.000 0.053) 0.053 1.503 ( -0.000 0.000 3.568) 3.568 1.950 ( 0.000 -0.000 -4.385) 4.385 1.952 ( 0.000 -0.000 -0.781) 0.781 1.952 ( 0.000 -0.000 -0.781) 0.781 1.996 ( -0.000 0.000 0.800) 0.800 2.059 ( 0.000 -0.000 -5.535) 5.535 2.570 ( 0.000 -0.000 -2.264) 2.264 2.570 ( 0.000 -0.000 -2.264) 2.264 2.623 ( -0.000 0.000 5.327) 5.327 2.623 ( -0.000 0.000 5.327) 5.327 2.846 ( -0.000 0.000 0.053) 0.053 2.974 ( -0.000 0.000 2.673) 2.673 3.039 ( -0.000 0.000 5.007) 5.007 3.099 ( -0.000 0.000 6.393) 6.393 3.099 ( -0.000 0.000 6.393) 6.393 3.216 ( -0.000 0.000 0.419) 0.419 3.301 ( 0.000 -0.000 -4.072) 4.072 3.301 ( 0.000 -0.000 -4.072) 4.072 3.331 ( -0.000 0.000 1.142) 1.142 3.365 ( 0.000 -0.000 -0.442) 0.442 3.471 ( 0.000 -0.000 -3.838) 3.838 3.476 ( 0.000 -0.000 -3.789) 3.789 3.476 ( 0.000 -0.000 -3.789) 3.789 3.929 ( -0.000 0.000 5.880) 5.880 4.123 ( 0.000 -0.000 -1.115) 1.115 4.212 ( 0.000 -0.000 -0.165) 0.165 4.424 ( 0.000 -0.000 -0.893) 0.893 4.424 ( 0.000 -0.000 -0.893) 0.893 4.679 ( -0.000 0.000 1.057) 1.057 5.366 ( 0.000 -0.000 -0.853) 0.853 5.366 ( 0.000 -0.000 -0.853) 0.853 5.489 ( -0.000 0.000 1.139) 1.139 5.812 ( -0.000 0.000 3.332) 3.332 5.812 ( -0.000 0.000 3.332) 3.332 6.366 ( 0.000 -0.000 -0.489) 0.489 6.366 ( 0.000 -0.000 -0.489) 0.489 6.372 ( -0.000 0.000 0.334) 0.334 7.217 ( 0.000 -0.000 -1.831) 1.831 7.462 ( 0.000 -0.000 -0.270) 0.270 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.869 -1.204 -4.904) 5.124 0.887 ( -3.078 -8.885 -1.141) 9.472 1.181 ( 2.811 7.362 -3.179) 8.497 1.246 ( -2.993 5.076 0.622) 5.925 1.320 ( -1.507 -2.568 -0.665) 3.051 1.363 ( 1.127 -1.152 -0.632) 1.731 1.537 ( -1.931 1.891 -3.470) 4.398 1.579 ( -0.349 2.165 -1.768) 2.817 1.677 ( 3.918 -5.266 1.402) 6.711 1.801 ( -3.583 -7.458 0.165) 8.275 1.887 ( -1.820 -6.013 -5.038) 8.053 2.086 ( -1.957 -0.335 1.266) 2.355 2.243 ( 0.514 0.078 6.099) 6.121 2.268 ( -6.401 11.591 1.117) 13.288 2.328 ( -0.534 1.898 -4.157) 4.600 2.386 ( 2.386 2.572 -7.108) 7.927 2.392 ( -3.630 7.492 -4.013) 9.242 2.492 ( -0.500 -2.157 0.784) 2.349 2.535 ( 0.777 4.798 2.803) 5.610 2.653 ( 4.236 -4.436 -2.627) 6.673 2.743 ( 2.438 -3.225 2.175) 4.591 2.836 ( -1.629 0.114 2.424) 2.923 2.896 ( 1.394 1.884 3.487) 4.202 3.000 ( -5.516 7.901 -1.275) 9.720 3.077 ( -1.606 -6.720 1.374) 7.044 3.222 ( 3.342 -4.739 2.560) 6.339 3.260 ( 1.718 -3.132 2.868) 4.581 3.333 ( -1.226 -0.277 6.185) 6.311 3.472 ( 5.231 1.654 -2.237) 5.924 3.514 ( 0.808 2.244 -0.809) 2.519 3.682 ( 2.699 -0.321 -0.038) 2.718 3.748 ( -1.969 1.763 -1.708) 3.147 4.106 ( 0.871 -7.023 -4.822) 8.564 4.309 ( 3.444 -4.310 5.190) 7.574 4.365 ( 1.185 0.840 -3.052) 3.380 4.458 ( 0.134 1.197 1.232) 1.723 4.718 ( -2.364 -7.886 0.155) 8.234 4.979 ( 8.472 -11.149 3.824) 14.516 5.229 ( -6.723 6.261 -1.602) 9.325 5.477 ( 1.204 0.415 -4.061) 4.256 5.544 ( 3.105 -4.368 -1.302) 5.515 5.610 ( 1.752 2.918 4.975) 6.028 5.908 ( -0.293 -8.559 7.586) 11.440 6.157 ( -2.244 1.936 0.530) 3.011 6.256 ( -6.450 -0.637 0.305) 6.488 6.805 ( 1.051 -0.435 -5.204) 5.327 7.012 ( -2.708 6.810 3.271) 8.025 7.266 ( 1.093 1.012 -2.375) 2.804 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 2.005 2.005 -1.855) 3.388 0.908 ( 9.355 9.355 0.859) 13.258 1.092 ( -7.540 -7.540 0.821) 10.695 1.186 ( 0.188 0.188 -0.685) 0.735 1.272 ( 4.428 4.428 -2.509) 6.746 1.313 ( 0.411 0.411 -1.106) 1.249 1.415 ( -5.816 -5.816 0.331) 8.232 1.524 ( -0.782 -0.782 0.711) 1.315 1.619 ( 5.257 5.257 -3.842) 8.368 1.822 ( 0.084 0.084 1.142) 1.149 1.854 ( 8.850 8.850 0.279) 12.518 2.035 ( -10.530 -10.530 -2.021) 15.029 2.135 ( 1.465 1.465 -5.987) 6.336 2.142 ( 1.713 1.713 1.114) 2.666 2.228 ( -7.989 -7.989 5.411) 12.527 2.272 ( 5.076 5.076 -2.386) 7.565 2.392 ( 3.265 3.265 -6.590) 8.047 2.548 ( -3.668 -3.668 0.174) 5.191 2.562 ( -0.366 -0.366 5.671) 5.694 2.622 ( -5.017 -5.017 -0.839) 7.145 2.805 ( 0.928 0.928 -2.684) 2.988 2.846 ( 0.806 0.806 1.403) 1.808 2.897 ( -4.014 -4.014 1.075) 5.777 3.165 ( -0.642 -0.642 7.981) 8.033 3.210 ( 2.072 2.072 6.251) 6.904 3.263 ( -4.816 -4.816 1.743) 7.030 3.387 ( 1.947 1.947 -3.613) 4.542 3.422 ( -0.191 -0.191 -2.580) 2.594 3.450 ( 4.941 4.941 1.200) 7.090 3.494 ( 0.831 0.831 -1.633) 2.012 3.532 ( -0.597 -0.597 -8.472) 8.514 3.764 ( 1.087 1.087 3.508) 3.830 4.068 ( 3.728 3.728 -0.788) 5.330 4.315 ( -0.139 -0.139 0.315) 0.372 4.406 ( -1.620 -1.620 -2.795) 3.614 4.656 ( 5.274 5.274 5.310) 9.156 4.683 ( 0.998 0.998 -0.085) 1.413 4.974 ( -9.036 -9.036 -1.096) 12.826 5.312 ( 1.035 1.035 -0.060) 1.465 5.494 ( 1.823 1.823 2.404) 3.525 5.524 ( 0.630 0.630 2.321) 2.486 5.850 ( 0.300 0.300 4.721) 4.740 6.100 ( -2.638 -2.638 -1.720) 4.108 6.113 ( -3.893 -3.893 0.761) 5.558 6.246 ( 3.628 3.628 4.888) 7.086 6.335 ( -7.460 -7.460 -9.711) 14.339 7.107 ( 0.088 0.088 -3.465) 3.467 7.294 ( 0.765 0.765 4.953) 5.069 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.000 0.000 -1.787) 1.787 0.859 ( 0.000 0.000 1.497) 1.497 1.184 ( 0.000 0.000 0.150) 0.150 1.198 ( 0.000 0.000 0.679) 0.679 1.291 ( 0.000 0.000 -1.024) 1.024 1.335 ( 0.000 0.000 0.982) 0.982 1.368 ( 0.000 0.000 -2.880) 2.880 1.558 ( 0.000 0.000 5.991) 5.991 1.679 ( 0.000 0.000 -3.781) 3.781 1.766 ( 0.000 0.000 -2.884) 2.884 1.851 ( 0.000 0.000 4.452) 4.452 1.969 ( 0.000 0.000 8.099) 8.099 2.048 ( 0.000 0.000 -0.953) 0.953 2.089 ( 0.000 0.000 1.051) 1.051 2.202 ( 0.000 0.000 -6.098) 6.098 2.324 ( 0.000 0.000 -10.135) 10.135 2.499 ( 0.000 0.000 9.375) 9.375 2.514 ( 0.000 0.000 -5.379) 5.379 2.602 ( -0.000 -0.000 -1.576) 1.576 2.638 ( -0.000 -0.000 5.839) 5.839 2.761 ( 0.000 0.000 -3.005) 3.005 2.765 ( 0.000 0.000 -0.819) 0.819 3.010 ( 0.000 0.000 1.358) 1.358 3.011 ( -0.000 -0.000 -4.937) 4.937 3.122 ( 0.000 0.000 7.678) 7.678 3.255 ( 0.000 0.000 6.864) 6.864 3.426 ( 0.000 0.000 -0.708) 0.708 3.427 ( 0.000 0.000 -1.855) 1.855 3.510 ( 0.000 0.000 -3.028) 3.028 3.534 ( 0.000 0.000 -8.974) 8.974 3.628 ( 0.000 0.000 2.250) 2.250 3.796 ( 0.000 0.000 4.262) 4.262 4.147 ( 0.000 0.000 -0.695) 0.695 4.189 ( 0.000 0.000 1.396) 1.396 4.517 ( 0.000 0.000 -5.996) 5.996 4.678 ( 0.000 0.000 -0.367) 0.367 4.694 ( 0.000 0.000 0.339) 0.339 4.790 ( 0.000 0.000 6.529) 6.529 5.307 ( 0.000 0.000 -2.540) 2.540 5.474 ( 0.000 0.000 5.823) 5.823 5.638 ( 0.000 0.000 -5.117) 5.117 5.855 ( 0.000 0.000 5.333) 5.333 6.000 ( -0.000 -0.000 -9.132) 9.132 6.049 ( 0.000 0.000 -2.489) 2.489 6.109 ( 0.000 0.000 0.774) 0.774 6.328 ( 0.000 0.000 6.540) 6.540 7.106 ( 0.000 0.000 -5.152) 5.152 7.318 ( 0.000 0.000 4.358) 4.358 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -0.000 14.549 0.000) 14.549 0.788 ( -0.000 15.646 0.000) 15.646 0.946 ( 0.000 -4.409 -0.000) 4.409 1.208 ( -0.000 16.936 0.000) 16.936 1.346 ( 0.000 -0.992 -0.000) 0.992 1.357 ( -0.000 1.794 0.000) 1.794 1.383 ( 0.000 -1.303 -0.000) 1.303 1.635 ( -0.000 2.894 0.000) 2.894 1.656 ( -0.000 4.285 0.000) 4.285 1.671 ( -0.000 1.611 0.000) 1.611 1.974 ( -0.000 9.778 0.000) 9.778 1.979 ( 0.000 -3.804 -0.000) 3.804 1.993 ( -0.000 4.602 0.000) 4.602 2.154 ( -0.000 14.666 0.000) 14.666 2.258 ( 0.000 -10.768 -0.000) 10.768 2.356 ( 0.000 -9.526 -0.000) 9.526 2.513 ( 0.000 -1.309 -0.000) 1.309 2.521 ( 0.000 -5.374 -0.000) 5.374 2.629 ( -0.000 0.733 0.000) 0.733 2.710 ( 0.000 -8.222 -0.000) 8.222 2.798 ( 0.000 -1.835 -0.000) 1.835 2.921 ( 0.000 -2.535 -0.000) 2.535 2.996 ( 0.000 -10.671 -0.000) 10.671 3.194 ( -0.000 1.304 0.000) 1.304 3.199 ( 0.000 -5.401 -0.000) 5.401 3.250 ( -0.000 0.144 0.000) 0.144 3.304 ( -0.000 0.493 0.000) 0.493 3.342 ( -0.000 2.529 0.000) 2.529 3.467 ( 0.000 -6.553 -0.000) 6.553 3.486 ( -0.000 4.750 0.000) 4.750 3.535 ( -0.000 5.576 0.000) 5.576 3.721 ( 0.000 -7.937 -0.000) 7.937 4.005 ( -0.000 11.194 0.000) 11.194 4.215 ( -0.000 3.314 0.000) 3.314 4.418 ( -0.000 3.192 0.000) 3.192 4.523 ( 0.000 -6.874 -0.000) 6.874 4.811 ( -0.000 12.472 0.000) 12.472 5.126 ( 0.000 -2.510 -0.000) 2.510 5.308 ( 0.000 -3.750 -0.000) 3.750 5.434 ( -0.000 0.398 0.000) 0.398 5.548 ( 0.000 -2.395 -0.000) 2.395 5.722 ( 0.000 -4.948 -0.000) 4.948 6.272 ( 0.000 -3.354 -0.000) 3.354 6.302 ( 0.000 -9.899 -0.000) 9.899 6.328 ( -0.000 17.171 0.000) 17.171 6.337 ( 0.000 -1.062 -0.000) 1.062 7.152 ( 0.000 -4.243 -0.000) 4.243 7.228 ( -0.000 0.315 0.000) 0.315 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.000 -5.476 -12.498) 13.645 0.622 ( 0.000 -10.678 -6.811) 12.665 0.954 ( 0.000 -15.091 -8.439) 17.290 1.192 ( 0.000 7.209 -5.499) 9.067 1.345 ( 0.000 -3.123 -1.360) 3.406 1.413 ( -0.000 1.942 -0.400) 1.983 1.421 ( 0.000 -5.800 -0.480) 5.820 1.438 ( 0.000 -1.495 -4.294) 4.547 1.641 ( 0.000 -6.616 -0.611) 6.644 1.801 ( -0.000 7.785 1.300) 7.893 1.914 ( -0.000 2.461 -0.478) 2.507 1.919 ( 0.000 -13.672 -2.113) 13.835 2.118 ( 0.000 -3.735 -7.483) 8.364 2.120 ( 0.000 -12.216 7.506) 14.338 2.204 ( 0.000 -2.492 -9.075) 9.411 2.441 ( -0.000 2.036 6.689) 6.992 2.546 ( -0.000 7.102 -2.949) 7.690 2.619 ( -0.000 2.762 -1.695) 3.240 2.622 ( -0.000 -8.583 8.327) 11.958 2.792 ( -0.000 4.974 1.533) 5.205 2.813 ( -0.000 10.873 3.433) 11.402 2.894 ( -0.000 -0.351 4.322) 4.337 2.930 ( -0.000 1.191 5.531) 5.658 3.044 ( -0.000 -4.068 5.036) 6.474 3.210 ( -0.000 1.581 1.011) 1.876 3.237 ( -0.000 1.052 4.039) 4.174 3.284 ( -0.000 4.894 -0.357) 4.907 3.374 ( 0.000 -0.461 -2.360) 2.405 3.455 ( 0.000 0.082 -1.996) 1.998 3.532 ( 0.000 1.234 -1.067) 1.631 3.612 ( 0.000 -8.763 -2.956) 9.249 3.732 ( -0.000 3.992 6.389) 7.534 3.783 ( 0.000 -12.022 -2.578) 12.295 4.195 ( 0.000 -3.356 -2.769) 4.351 4.253 ( -0.000 -3.959 3.142) 5.054 4.551 ( 0.000 -8.391 -0.112) 8.391 4.611 ( -0.000 3.312 1.719) 3.731 4.639 ( 0.000 -15.845 6.625) 17.174 5.391 ( 0.000 0.101 -2.255) 2.258 5.391 ( -0.000 1.003 -0.210) 1.024 5.454 ( -0.000 0.027 0.183) 0.185 5.727 ( -0.000 0.924 5.198) 5.280 5.842 ( -0.000 -9.119 6.918) 11.446 6.249 ( -0.000 3.818 0.771) 3.895 6.364 ( -0.000 0.963 -0.648) 1.161 6.555 ( 0.000 -9.137 0.056) 9.137 7.249 ( 0.000 0.975 -2.262) 2.463 7.309 ( -0.000 12.277 -2.346) 12.499 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 4.334 -3.357 0.000) 5.483 1.004 ( 4.503 11.386 0.000) 12.244 1.020 ( -6.135 6.861 -0.000) 9.204 1.137 ( -5.108 -5.113 -0.000) 7.227 1.372 ( 3.491 0.671 0.000) 3.555 1.401 ( -5.330 -5.259 -0.000) 7.488 1.414 ( -3.368 7.149 -0.000) 7.903 1.494 ( 1.859 5.346 0.000) 5.660 1.851 ( 1.966 -2.614 0.000) 3.271 1.933 ( -3.139 10.700 -0.000) 11.151 1.959 ( -6.208 -8.698 -0.000) 10.687 2.016 ( 1.125 8.717 -0.000) 8.789 2.102 ( -7.775 8.288 -0.000) 11.364 2.126 ( 2.854 0.135 0.000) 2.857 2.252 ( 3.947 3.107 0.000) 5.023 2.292 ( -5.503 -3.618 -0.000) 6.586 2.403 ( -2.074 -6.190 0.000) 6.528 2.459 ( 0.964 7.053 -0.000) 7.119 2.598 ( 3.244 -0.094 0.000) 3.245 2.667 ( -3.677 -2.171 -0.000) 4.270 2.743 ( 6.355 -0.925 0.000) 6.422 2.846 ( -2.488 0.558 -0.000) 2.550 2.891 ( -2.743 -0.216 -0.000) 2.751 3.026 ( 1.603 -11.146 0.000) 11.261 3.236 ( 1.389 0.526 0.000) 1.486 3.238 ( -3.004 -8.584 -0.000) 9.094 3.289 ( 4.706 -2.795 0.000) 5.474 3.364 ( 2.073 -2.768 0.000) 3.458 3.431 ( 6.050 3.654 0.000) 7.068 3.480 ( -3.091 1.255 -0.000) 3.336 3.635 ( -4.042 7.384 -0.000) 8.417 3.703 ( 5.914 -1.465 0.000) 6.093 4.224 ( -1.815 9.514 -0.000) 9.686 4.292 ( 2.992 0.618 0.000) 3.055 4.325 ( -2.935 -7.817 -0.000) 8.350 4.513 ( 5.505 -1.594 0.000) 5.731 4.914 ( -5.789 -10.178 -0.000) 11.709 4.993 ( -3.844 9.453 -0.000) 10.205 5.222 ( 1.856 -6.182 0.000) 6.455 5.489 ( 1.669 3.280 0.000) 3.680 5.548 ( 1.143 -1.102 0.000) 1.587 5.670 ( 5.274 -6.098 0.000) 8.063 6.036 ( -2.900 -10.565 0.000) 10.956 6.145 ( -4.522 -0.996 -0.000) 4.631 6.271 ( -4.819 -1.357 -0.000) 5.006 6.644 ( -5.416 16.517 -0.000) 17.383 7.014 ( 1.063 -6.077 0.000) 6.169 7.284 ( 3.011 -0.287 0.000) 3.025 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.174 -0.174 0.000) 0.246 0.931 ( 3.915 -3.915 0.000) 5.537 1.103 ( -8.396 8.396 -0.000) 11.873 1.231 ( -1.736 1.736 -0.000) 2.455 1.279 ( -0.567 0.567 -0.000) 0.802 1.432 ( 1.653 -1.653 0.000) 2.337 1.484 ( -5.657 5.657 -0.000) 8.000 1.642 ( -1.559 1.559 -0.000) 2.205 1.669 ( -0.836 0.836 -0.000) 1.183 1.808 ( 9.221 -9.221 0.000) 13.040 2.025 ( -4.447 4.447 -0.000) 6.288 2.045 ( -0.030 0.030 -0.000) 0.042 2.071 ( -2.563 2.563 -0.000) 3.624 2.099 ( 0.013 -0.013 0.000) 0.019 2.171 ( -10.745 10.745 -0.000) 15.196 2.341 ( -5.429 5.429 -0.000) 7.677 2.480 ( -0.997 0.997 -0.000) 1.409 2.589 ( 2.586 -2.586 0.000) 3.657 2.618 ( 1.713 -1.713 0.000) 2.422 2.654 ( 0.378 -0.378 0.000) 0.535 2.755 ( -0.190 0.190 -0.000) 0.269 2.872 ( -7.136 7.136 -0.000) 10.092 2.885 ( 8.792 -8.792 0.000) 12.433 2.950 ( 0.828 -0.828 0.000) 1.171 2.978 ( 0.237 -0.237 0.000) 0.335 3.260 ( 1.732 -1.732 0.000) 2.449 3.311 ( 5.132 -5.132 0.000) 7.258 3.340 ( 5.608 -5.608 0.000) 7.931 3.483 ( -2.436 2.436 -0.000) 3.444 3.602 ( 2.077 -2.077 0.000) 2.937 3.668 ( -6.139 6.139 -0.000) 8.682 3.762 ( 3.025 -3.025 0.000) 4.278 4.166 ( 1.509 -1.509 0.000) 2.134 4.308 ( -5.668 5.668 -0.000) 8.016 4.350 ( 4.633 -4.633 0.000) 6.553 4.545 ( 5.052 -5.052 0.000) 7.145 4.690 ( 0.206 -0.206 0.000) 0.292 5.085 ( -8.097 8.097 -0.000) 11.452 5.133 ( 7.907 -7.907 0.000) 11.183 5.535 ( 0.023 -0.023 0.000) 0.033 5.586 ( 0.025 -0.025 0.000) 0.035 5.664 ( 6.540 -6.540 0.000) 9.249 5.839 ( 2.736 -2.736 0.000) 3.869 6.100 ( -2.875 2.875 -0.000) 4.066 6.152 ( -1.927 1.927 -0.000) 2.725 6.767 ( -12.152 12.152 -0.000) 17.186 6.964 ( 4.675 -4.675 0.000) 6.612 7.320 ( 1.262 -1.262 0.000) 1.785 ======================= Grid point 61 (30/42) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -2.841 -7.641 -1.930) 8.377 0.924 ( 2.841 -7.641 1.930) 8.377 1.082 ( -8.470 7.341 -1.245) 11.277 1.082 ( 8.470 7.341 1.245) 11.277 1.331 ( -2.873 -2.078 -1.221) 3.750 1.331 ( 2.873 -2.078 1.221) 3.750 1.460 ( -1.396 0.288 -2.192) 2.614 1.460 ( 1.396 0.288 2.192) 2.614 1.838 ( -4.282 -5.972 -2.585) 7.790 1.838 ( 4.282 -5.972 2.585) 7.790 1.915 ( 7.372 -6.053 -6.052) 11.297 1.915 ( -7.372 -6.053 6.052) 11.297 2.044 ( -5.971 1.655 0.595) 6.225 2.044 ( 5.971 1.655 -0.595) 6.225 2.304 ( 2.308 2.513 -6.414) 7.265 2.304 ( -2.308 2.513 6.414) 7.265 2.509 ( -4.128 2.497 -2.203) 5.304 2.509 ( 4.128 2.497 2.203) 5.304 2.582 ( -3.524 -2.428 -2.515) 4.964 2.582 ( 3.524 -2.428 2.515) 4.964 2.802 ( 1.017 0.365 -1.927) 2.210 2.802 ( -1.017 0.365 1.927) 2.210 2.943 ( 5.126 2.474 -2.540) 6.233 2.943 ( -5.126 2.474 2.540) 6.233 3.195 ( -4.413 -3.466 -4.927) 7.467 3.195 ( 4.413 -3.466 4.927) 7.467 3.434 ( -0.276 0.427 -1.109) 1.220 3.434 ( 0.276 0.427 1.109) 1.220 3.508 ( -3.830 5.075 -3.126) 7.085 3.508 ( 3.830 5.075 3.126) 7.085 3.684 ( 0.549 0.381 -6.019) 6.056 3.684 ( -0.549 0.381 6.019) 6.056 4.197 ( -5.921 -2.334 1.232) 6.483 4.197 ( 5.921 -2.334 -1.232) 6.483 4.535 ( 2.812 5.841 -5.429) 8.456 4.535 ( -2.812 5.841 5.429) 8.456 4.809 ( -8.814 -6.622 -2.402) 11.283 4.809 ( 8.814 -6.622 2.402) 11.283 5.366 ( -2.173 0.954 -5.408) 5.905 5.366 ( 2.173 0.954 5.408) 5.905 5.691 ( 4.785 4.297 -5.698) 8.592 5.691 ( -4.785 4.297 5.698) 8.592 6.070 ( -0.785 -1.209 -0.598) 1.560 6.070 ( 0.785 -1.209 0.598) 1.560 6.302 ( -10.422 -7.758 -8.223) 15.376 6.302 ( 10.422 -7.758 8.223) 15.376 7.198 ( -0.990 1.687 -6.330) 6.625 7.198 ( 0.990 1.687 6.330) 6.625 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 1.371 -7.300) 7.427 0.935 ( 0.000 -11.194 -2.418) 11.453 1.143 ( -0.000 8.193 -4.430) 9.314 1.248 ( 0.000 -4.411 3.060) 5.368 1.316 ( -0.000 1.020 -0.329) 1.072 1.390 ( 0.000 -1.092 -0.865) 1.394 1.540 ( 0.000 0.979 -4.413) 4.520 1.611 ( -0.000 1.512 0.101) 1.515 1.644 ( -0.000 0.709 1.521) 1.678 1.836 ( 0.000 -10.175 -2.196) 10.409 1.907 ( 0.000 -6.287 0.485) 6.306 2.126 ( 0.000 -2.398 0.192) 2.406 2.255 ( 0.000 -2.423 -1.202) 2.705 2.264 ( 0.000 -5.754 -3.811) 6.901 2.318 ( 0.000 5.514 -6.253) 8.337 2.363 ( -0.000 9.372 0.065) 9.372 2.475 ( -0.000 8.835 1.137) 8.908 2.494 ( -0.000 13.471 1.294) 13.533 2.508 ( 0.000 -1.458 0.904) 1.716 2.658 ( -0.000 -3.296 3.400) 4.736 2.681 ( 0.000 -5.902 -2.744) 6.508 2.868 ( -0.000 -3.233 4.322) 5.397 2.882 ( -0.000 3.992 0.488) 4.021 3.059 ( -0.000 7.017 0.565) 7.039 3.091 ( 0.000 -6.326 1.308) 6.460 3.180 ( 0.000 -3.882 2.588) 4.666 3.245 ( -0.000 -2.653 3.023) 4.022 3.377 ( -0.000 3.088 4.975) 5.855 3.397 ( -0.000 2.033 0.932) 2.237 3.485 ( 0.000 -0.981 -1.434) 1.738 3.651 ( -0.000 1.592 0.279) 1.616 3.770 ( 0.000 0.792 -2.282) 2.415 4.090 ( 0.000 -8.909 -5.516) 10.479 4.277 ( -0.000 -5.260 4.352) 6.827 4.333 ( 0.000 -2.052 -3.978) 4.476 4.470 ( -0.000 5.112 2.277) 5.596 4.764 ( 0.000 -10.914 0.467) 10.924 4.860 ( 0.000 -14.117 3.596) 14.567 5.316 ( -0.000 6.619 -0.761) 6.662 5.452 ( 0.000 -0.131 -4.771) 4.773 5.510 ( 0.000 -3.839 -1.008) 3.969 5.589 ( -0.000 3.289 4.515) 5.586 5.914 ( -0.000 -10.433 7.767) 13.006 6.186 ( -0.000 0.650 0.541) 0.846 6.347 ( -0.000 0.689 0.552) 0.883 6.759 ( 0.000 -8.190 -2.097) 8.454 7.060 ( -0.000 13.111 -0.208) 13.112 7.252 ( 0.000 1.970 -1.980) 2.793 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 4.018 -4.018 -2.188) 6.089 0.866 ( -0.236 0.236 -10.702) 10.707 1.129 ( 8.711 -8.711 1.443) 12.404 1.283 ( -1.714 1.714 -2.521) 3.497 1.342 ( -0.075 0.075 -4.461) 4.462 1.354 ( -2.605 2.605 -0.852) 3.781 1.492 ( 3.726 -3.726 -2.764) 5.950 1.595 ( -0.632 0.632 -3.667) 3.774 1.662 ( 2.451 -2.451 -3.097) 4.648 1.716 ( -3.709 3.709 1.204) 5.381 1.896 ( -2.346 2.346 -1.193) 3.525 2.053 ( 1.994 -1.994 2.705) 3.907 2.184 ( 9.892 -9.892 -6.900) 15.598 2.253 ( -0.683 0.683 10.278) 10.323 2.373 ( 8.273 -8.273 -4.853) 12.666 2.382 ( 1.667 -1.667 -9.365) 9.657 2.517 ( 4.578 -4.578 4.683) 7.991 2.521 ( -8.633 8.633 -0.850) 12.238 2.571 ( -3.972 3.972 0.915) 5.691 2.697 ( -7.920 7.920 0.266) 11.204 2.764 ( -0.266 0.266 7.182) 7.191 2.785 ( 0.192 -0.192 1.927) 1.946 2.930 ( 0.757 -0.757 2.752) 2.953 2.937 ( 3.986 -3.986 0.348) 5.648 3.153 ( -0.134 0.134 6.242) 6.244 3.167 ( -4.821 4.821 -1.465) 6.974 3.233 ( -1.788 1.788 1.771) 3.087 3.378 ( -3.805 3.805 4.109) 6.771 3.472 ( 2.280 -2.280 -2.407) 4.024 3.562 ( -1.341 1.341 -1.476) 2.404 3.650 ( 2.075 -2.075 2.724) 4.004 3.701 ( 4.315 -4.315 -1.842) 6.375 3.968 ( 7.311 -7.311 -5.620) 11.769 4.216 ( 2.269 -2.269 5.011) 5.950 4.295 ( 3.994 -3.994 -3.054) 6.421 4.536 ( -3.212 3.212 1.763) 4.873 4.595 ( 3.678 -3.678 -0.683) 5.246 4.716 ( 10.852 -10.852 3.372) 15.713 5.348 ( -4.306 4.306 -2.639) 6.637 5.463 ( 1.501 -1.501 -1.359) 2.520 5.485 ( 1.691 -1.691 -1.449) 2.796 5.639 ( 0.017 -0.017 5.194) 5.194 5.764 ( 4.419 -4.419 6.700) 9.163 6.215 ( -2.415 2.415 0.627) 3.472 6.285 ( -3.849 3.849 -0.300) 5.451 6.673 ( 7.861 -7.861 0.126) 11.118 7.235 ( -9.492 9.492 -1.623) 13.521 7.281 ( -0.425 0.425 -1.725) 1.827 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 0.000 -0.000 -9.985) 9.985 0.487 ( 0.000 -0.000 -9.985) 9.985 0.809 ( 0.000 -0.000 -18.907) 18.907 1.211 ( 0.000 -0.000 -2.457) 2.457 1.211 ( 0.000 -0.000 -2.457) 2.457 1.384 ( 0.000 -0.000 -3.072) 3.072 1.431 ( -0.000 0.000 3.982) 3.982 1.447 ( -0.000 0.000 0.075) 0.075 1.467 ( 0.000 -0.000 -6.308) 6.308 1.467 ( 0.000 -0.000 -6.308) 6.308 1.952 ( -0.000 0.000 0.855) 0.855 1.952 ( -0.000 0.000 0.855) 0.855 1.978 ( -0.000 0.000 1.213) 1.213 2.067 ( 0.000 -0.000 -8.324) 8.324 2.187 ( 0.000 -0.000 -8.241) 8.241 2.469 ( -0.000 0.000 9.889) 9.889 2.469 ( -0.000 0.000 9.889) 9.889 2.648 ( 0.000 -0.000 -4.446) 4.446 2.648 ( 0.000 -0.000 -4.446) 4.446 2.845 ( -0.000 0.000 0.062) 0.062 2.900 ( -0.000 0.000 5.560) 5.560 2.925 ( -0.000 0.000 6.990) 6.990 2.994 ( -0.000 0.000 5.049) 5.049 2.994 ( -0.000 0.000 5.049) 5.049 3.207 ( -0.000 0.000 0.525) 0.525 3.323 ( 0.000 -0.000 -0.095) 0.095 3.366 ( 0.000 -0.000 -3.134) 3.134 3.366 ( 0.000 -0.000 -3.134) 3.134 3.374 ( 0.000 -0.000 -0.557) 0.557 3.536 ( 0.000 -0.000 -3.179) 3.179 3.546 ( 0.000 -0.000 -3.536) 3.536 3.546 ( 0.000 -0.000 -3.536) 3.536 3.787 ( -0.000 0.000 9.346) 9.346 4.155 ( 0.000 -0.000 -2.341) 2.341 4.215 ( 0.000 -0.000 -0.136) 0.136 4.446 ( 0.000 -0.000 -1.444) 1.444 4.446 ( 0.000 -0.000 -1.444) 1.444 4.651 ( -0.000 0.000 1.960) 1.960 5.390 ( 0.000 -0.000 -1.802) 1.802 5.390 ( 0.000 -0.000 -1.802) 1.802 5.463 ( -0.000 0.000 1.537) 1.537 5.733 ( -0.000 0.000 5.200) 5.200 5.733 ( -0.000 0.000 5.200) 5.200 6.364 ( -0.000 0.000 0.463) 0.463 6.376 ( 0.000 -0.000 -0.505) 0.505 6.376 ( 0.000 -0.000 -0.505) 0.505 7.258 ( 0.000 -0.000 -2.477) 2.477 7.468 ( 0.000 -0.000 -0.376) 0.376 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 0.000 -1.113 -0.000) 1.113 0.952 ( -0.000 12.583 0.000) 12.583 1.090 ( -0.000 12.092 0.000) 12.092 1.195 ( 0.000 -10.396 -0.000) 10.396 1.324 ( 0.000 -0.852 -0.000) 0.852 1.459 ( -0.000 7.805 0.000) 7.805 1.473 ( -0.000 7.148 0.000) 7.148 1.473 ( 0.000 -5.817 -0.000) 5.817 1.803 ( 0.000 -11.323 -0.000) 11.323 1.993 ( -0.000 19.284 0.000) 19.284 2.005 ( -0.000 14.843 0.000) 14.843 2.029 ( 0.000 -10.189 -0.000) 10.189 2.078 ( -0.000 2.011 0.000) 2.011 2.207 ( -0.000 12.068 0.000) 12.068 2.208 ( 0.000 -3.853 -0.000) 3.853 2.389 ( 0.000 -6.632 -0.000) 6.632 2.409 ( -0.000 4.889 0.000) 4.889 2.416 ( 0.000 -4.347 -0.000) 4.347 2.561 ( 0.000 -5.880 -0.000) 5.880 2.668 ( -0.000 6.478 0.000) 6.478 2.738 ( 0.000 -4.300 -0.000) 4.300 2.842 ( 0.000 -3.642 -0.000) 3.642 2.928 ( -0.000 3.950 0.000) 3.950 3.014 ( 0.000 -11.476 -0.000) 11.476 3.234 ( -0.000 2.520 0.000) 2.520 3.234 ( 0.000 -1.172 -0.000) 1.172 3.254 ( 0.000 -7.547 -0.000) 7.547 3.339 ( 0.000 -4.288 -0.000) 4.288 3.370 ( -0.000 0.484 0.000) 0.484 3.564 ( 0.000 -5.796 -0.000) 5.796 3.581 ( -0.000 4.005 0.000) 4.005 3.679 ( -0.000 7.203 0.000) 7.203 4.244 ( -0.000 10.425 0.000) 10.425 4.262 ( -0.000 0.316 0.000) 0.316 4.358 ( 0.000 -8.343 -0.000) 8.343 4.444 ( 0.000 -0.821 -0.000) 0.821 4.988 ( 0.000 -9.678 -0.000) 9.678 5.030 ( -0.000 3.045 0.000) 3.045 5.203 ( 0.000 -2.019 -0.000) 2.019 5.473 ( -0.000 2.987 0.000) 2.987 5.529 ( 0.000 -0.085 -0.000) 0.085 5.611 ( 0.000 -5.232 -0.000) 5.232 6.068 ( 0.000 -11.558 -0.000) 11.558 6.205 ( 0.000 -2.495 -0.000) 2.495 6.325 ( -0.000 0.116 0.000) 0.116 6.705 ( -0.000 17.666 0.000) 17.666 7.005 ( 0.000 -9.420 -0.000) 9.420 7.242 ( -0.000 1.060 0.000) 1.060 ======================= Grid point 83 (35/42) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -3.849 -9.017 -0.000) 9.804 0.904 ( -1.006 2.398 -0.000) 2.600 1.213 ( 2.155 7.423 -0.000) 7.729 1.233 ( -0.891 3.208 -0.000) 3.330 1.325 ( -4.743 -2.290 -0.000) 5.267 1.372 ( 3.448 0.290 0.000) 3.460 1.575 ( -2.938 4.695 -0.000) 5.538 1.609 ( 0.994 4.315 -0.000) 4.428 1.651 ( 4.390 -6.865 0.000) 8.148 1.782 ( -4.776 -6.729 -0.000) 8.251 1.972 ( 3.442 -6.320 0.000) 7.196 2.076 ( -2.580 -2.107 -0.000) 3.331 2.150 ( -4.863 -3.266 -0.000) 5.858 2.256 ( -7.106 14.260 -0.000) 15.932 2.368 ( -5.059 6.466 -0.000) 8.210 2.432 ( -2.932 6.594 -0.000) 7.216 2.458 ( 2.347 7.957 -0.000) 8.296 2.484 ( 3.840 0.940 0.000) 3.953 2.555 ( 5.454 -3.346 0.000) 6.399 2.617 ( 1.181 -1.824 0.000) 2.173 2.758 ( 2.811 -12.121 0.000) 12.442 2.795 ( -1.393 -2.572 -0.000) 2.925 2.869 ( 0.293 7.552 -0.000) 7.557 3.016 ( -4.688 8.217 -0.000) 9.460 3.071 ( -2.361 -5.924 -0.000) 6.377 3.194 ( 5.229 -10.858 0.000) 12.052 3.229 ( 1.930 -2.580 0.000) 3.222 3.265 ( -1.638 1.477 -0.000) 2.206 3.494 ( 6.815 1.920 0.000) 7.080 3.521 ( -0.288 2.262 -0.000) 2.280 3.682 ( 3.563 -1.260 0.000) 3.779 3.762 ( -2.743 2.694 -0.000) 3.845 4.176 ( -1.529 -4.784 0.000) 5.022 4.238 ( 4.621 -6.425 0.000) 7.914 4.403 ( -3.060 6.970 -0.000) 7.612 4.439 ( 4.484 -5.120 0.000) 6.806 4.717 ( -2.082 -7.367 0.000) 7.656 4.945 ( 8.313 -12.267 0.000) 14.819 5.249 ( -6.394 7.457 -0.000) 9.823 5.532 ( 0.652 -0.742 0.000) 0.987 5.550 ( 3.498 -3.749 0.000) 5.128 5.559 ( 1.802 1.567 0.000) 2.388 5.826 ( -0.356 -8.543 0.000) 8.551 6.152 ( -2.227 1.802 -0.000) 2.865 6.253 ( -6.210 -0.021 -0.000) 6.210 6.851 ( 5.545 -8.572 0.000) 10.209 6.984 ( -7.504 14.806 -0.000) 16.599 7.289 ( 1.427 0.487 0.000) 1.508 ======================= Grid point 90 (36/42) ======================= q-point: ( 0.75 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -0.000 -0.000 -2.314) 2.314 0.823 ( -0.000 -0.000 2.314) 2.314 1.187 ( -0.000 -0.000 -0.463) 0.463 1.187 ( 0.000 0.000 0.463) 0.463 1.314 ( -0.000 -0.000 -1.340) 1.340 1.314 ( -0.000 -0.000 1.340) 1.340 1.446 ( -0.000 -0.000 -5.735) 5.735 1.446 ( 0.000 0.000 5.735) 5.735 1.762 ( -0.000 -0.000 -5.123) 5.123 1.762 ( 0.000 0.000 5.123) 5.123 1.844 ( -0.000 -0.000 -5.729) 5.729 1.844 ( -0.000 -0.000 5.729) 5.729 2.068 ( 0.000 0.000 -1.227) 1.227 2.068 ( -0.000 -0.000 1.227) 1.227 2.336 ( -0.000 -0.000 -8.519) 8.519 2.336 ( -0.000 -0.000 8.519) 8.519 2.499 ( 0.000 0.000 -9.134) 9.134 2.499 ( -0.000 -0.000 9.134) 9.134 2.599 ( -0.000 -0.000 -2.792) 2.792 2.599 ( -0.000 -0.000 2.792) 2.792 2.779 ( -0.000 -0.000 -0.380) 0.380 2.779 ( -0.000 -0.000 0.380) 0.380 3.016 ( -0.000 -0.000 -3.146) 3.146 3.016 ( -0.000 -0.000 3.146) 3.146 3.126 ( -0.000 -0.000 -7.244) 7.244 3.126 ( 0.000 0.000 7.244) 7.244 3.438 ( -0.000 -0.000 -0.355) 0.355 3.438 ( -0.000 -0.000 0.355) 0.355 3.574 ( -0.000 -0.000 -3.605) 3.605 3.574 ( 0.000 0.000 3.605) 3.605 3.687 ( -0.000 -0.000 -7.632) 7.632 3.687 ( -0.000 -0.000 7.632) 7.632 4.164 ( 0.000 0.000 -1.191) 1.191 4.164 ( -0.000 -0.000 1.191) 1.191 4.651 ( -0.000 -0.000 -8.273) 8.273 4.651 ( 0.000 0.000 8.273) 8.273 4.686 ( -0.000 -0.000 -0.498) 0.498 4.686 ( -0.000 -0.000 0.498) 0.498 5.374 ( -0.000 -0.000 -4.857) 4.857 5.374 ( -0.000 -0.000 4.857) 4.857 5.746 ( -0.000 -0.000 -6.441) 6.441 5.746 ( -0.000 -0.000 6.441) 6.441 6.088 ( -0.000 -0.000 -1.674) 1.674 6.088 ( 0.000 0.000 1.674) 1.674 6.177 ( -0.000 -0.000 -9.788) 9.788 6.177 ( -0.000 -0.000 9.788) 9.788 7.216 ( 0.000 0.000 -6.508) 6.508 7.216 ( 0.000 0.000 6.508) 6.508 ======================= Grid point 98 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.000 -8.373 -3.585) 9.108 0.814 ( 0.000 -9.679 -8.844) 13.112 1.061 ( 0.000 -2.148 -3.563) 4.160 1.283 ( 0.000 5.094 -3.844) 6.381 1.365 ( -0.000 2.682 -0.861) 2.817 1.418 ( -0.000 1.816 -0.234) 1.831 1.439 ( 0.000 -10.958 -1.737) 11.094 1.540 ( 0.000 -2.439 -6.613) 7.049 1.681 ( 0.000 -5.831 -2.596) 6.382 1.767 ( -0.000 4.830 2.863) 5.615 1.910 ( -0.000 2.779 -0.042) 2.780 1.972 ( 0.000 -22.565 0.792) 22.579 2.046 ( 0.000 -5.266 -3.788) 6.487 2.219 ( -0.000 -0.510 0.564) 0.760 2.327 ( 0.000 -2.289 -1.095) 2.537 2.384 ( 0.000 -6.010 -7.693) 9.762 2.418 ( -0.000 -13.799 12.112) 18.360 2.589 ( -0.000 9.538 -0.531) 9.553 2.650 ( -0.000 6.337 -1.471) 6.506 2.739 ( -0.000 5.362 5.484) 7.670 2.774 ( -0.000 10.649 0.850) 10.682 2.828 ( -0.000 -0.444 1.896) 1.947 2.869 ( -0.000 -1.753 1.517) 2.318 2.974 ( 0.000 -4.274 2.558) 4.981 3.152 ( -0.000 5.554 3.635) 6.638 3.209 ( -0.000 0.617 0.301) 0.686 3.290 ( -0.000 7.129 -0.206) 7.132 3.407 ( 0.000 0.457 -1.269) 1.349 3.484 ( 0.000 1.106 -1.206) 1.636 3.491 ( -0.000 5.710 4.984) 7.579 3.652 ( 0.000 -10.553 -1.535) 10.664 3.666 ( -0.000 -0.609 0.789) 0.997 3.850 ( 0.000 -14.294 -3.717) 14.769 4.204 ( -0.000 -0.097 2.159) 2.161 4.248 ( 0.000 -4.103 -2.728) 4.927 4.555 ( 0.000 -5.563 -0.263) 5.570 4.578 ( -0.000 1.642 1.724) 2.381 4.583 ( 0.000 -9.938 0.979) 9.987 5.413 ( 0.000 2.258 -1.808) 2.893 5.439 ( 0.000 -0.693 -2.467) 2.562 5.453 ( 0.000 -1.584 -0.527) 1.669 5.632 ( -0.000 0.823 4.866) 4.935 5.720 ( -0.000 -7.116 6.228) 9.456 6.239 ( -0.000 4.407 0.441) 4.429 6.370 ( -0.000 1.067 -0.129) 1.075 6.552 ( 0.000 -9.459 0.216) 9.461 7.285 ( 0.000 1.082 -1.605) 1.936 7.344 ( -0.000 11.208 -1.442) 11.300 ======================= Grid point 110 (38/42) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.000 5.950 0.000) 5.950 0.957 ( 0.000 -11.044 -0.000) 11.044 1.184 ( -0.000 8.706 0.000) 8.706 1.208 ( 0.000 -6.382 -0.000) 6.382 1.324 ( -0.000 1.230 0.000) 1.230 1.396 ( 0.000 -1.056 -0.000) 1.056 1.599 ( -0.000 3.935 0.000) 3.935 1.612 ( -0.000 2.985 0.000) 2.985 1.616 ( 0.000 -0.191 -0.000) 0.191 1.836 ( 0.000 -7.725 -0.000) 7.725 1.920 ( 0.000 -8.368 -0.000) 8.368 2.111 ( 0.000 -4.010 -0.000) 4.010 2.253 ( 0.000 -5.757 -0.000) 5.757 2.329 ( -0.000 12.634 0.000) 12.634 2.351 ( 0.000 -6.391 -0.000) 6.391 2.411 ( -0.000 15.742 0.000) 15.742 2.455 ( 0.000 -4.127 -0.000) 4.127 2.481 ( -0.000 8.320 0.000) 8.320 2.488 ( -0.000 13.617 0.000) 13.617 2.608 ( 0.000 -9.321 -0.000) 9.321 2.736 ( 0.000 -13.544 -0.000) 13.544 2.805 ( 0.000 -0.476 -0.000) 0.476 2.898 ( -0.000 11.526 0.000) 11.526 3.037 ( 0.000 -0.600 -0.000) 0.600 3.085 ( 0.000 -7.446 -0.000) 7.446 3.161 ( 0.000 -4.800 -0.000) 4.800 3.213 ( 0.000 -0.679 -0.000) 0.679 3.309 ( -0.000 4.603 0.000) 4.603 3.399 ( -0.000 1.410 0.000) 1.410 3.497 ( 0.000 -1.294 -0.000) 1.294 3.650 ( -0.000 2.218 0.000) 2.218 3.790 ( -0.000 1.143 0.000) 1.143 4.184 ( 0.000 -8.892 -0.000) 8.892 4.197 ( 0.000 -5.186 -0.000) 5.186 4.384 ( 0.000 -4.584 -0.000) 4.584 4.435 ( -0.000 7.359 0.000) 7.359 4.760 ( 0.000 -10.724 -0.000) 10.724 4.829 ( 0.000 -14.194 -0.000) 14.194 5.328 ( -0.000 7.241 0.000) 7.241 5.510 ( 0.000 -3.994 -0.000) 3.994 5.517 ( 0.000 -1.251 -0.000) 1.251 5.542 ( -0.000 2.906 0.000) 2.906 5.830 ( 0.000 -10.206 -0.000) 10.206 6.181 ( -0.000 0.480 0.000) 0.480 6.342 ( -0.000 1.281 0.000) 1.281 6.774 ( 0.000 -11.365 -0.000) 11.365 7.067 ( -0.000 15.889 0.000) 15.889 7.271 ( -0.000 1.514 0.000) 1.514 ======================= Grid point 114 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 3.363 -3.363 0.000) 4.756 1.005 ( -6.042 6.042 -0.000) 8.544 1.076 ( 12.140 -12.140 0.000) 17.168 1.307 ( -1.600 1.600 -0.000) 2.262 1.362 ( -2.904 2.904 -0.000) 4.107 1.381 ( -0.150 0.150 -0.000) 0.212 1.534 ( 4.797 -4.797 0.000) 6.783 1.660 ( -4.281 4.281 -0.000) 6.054 1.669 ( 1.006 -1.006 0.000) 1.423 1.684 ( 0.235 -0.235 0.000) 0.332 1.956 ( -1.074 1.074 -0.000) 1.519 2.015 ( 3.231 -3.231 0.000) 4.569 2.114 ( -0.635 0.635 -0.000) 0.899 2.303 ( 6.152 -6.152 0.000) 8.701 2.361 ( 13.138 -13.138 0.000) 18.579 2.479 ( 7.090 -7.090 0.000) 10.027 2.512 ( 2.807 -2.807 0.000) 3.969 2.529 ( -9.558 9.558 -0.000) 13.517 2.557 ( -4.517 4.517 -0.000) 6.388 2.655 ( -0.910 0.910 -0.000) 1.286 2.706 ( -8.312 8.312 -0.000) 11.755 2.770 ( -1.522 1.522 -0.000) 2.152 2.907 ( 0.655 -0.655 0.000) 0.926 2.950 ( 7.667 -7.667 0.000) 10.843 3.078 ( -3.818 3.818 -0.000) 5.400 3.192 ( 0.537 -0.537 0.000) 0.760 3.206 ( -7.285 7.285 -0.000) 10.303 3.332 ( -4.512 4.512 -0.000) 6.381 3.494 ( 2.588 -2.588 0.000) 3.660 3.575 ( -1.608 1.608 -0.000) 2.273 3.626 ( 2.841 -2.841 0.000) 4.018 3.718 ( 4.604 -4.604 0.000) 6.511 4.036 ( 10.648 -10.648 0.000) 15.058 4.157 ( -1.717 1.717 -0.000) 2.428 4.327 ( 4.482 -4.482 0.000) 6.338 4.516 ( -3.587 3.587 -0.000) 5.073 4.602 ( 3.728 -3.728 0.000) 5.272 4.689 ( 9.627 -9.627 0.000) 13.615 5.379 ( -4.426 4.426 -0.000) 6.259 5.473 ( 2.454 -2.454 0.000) 3.470 5.511 ( 1.353 -1.353 0.000) 1.914 5.584 ( 0.071 -0.071 0.000) 0.101 5.692 ( 3.863 -3.863 0.000) 5.464 6.209 ( -2.508 2.508 -0.000) 3.547 6.287 ( -3.807 3.807 -0.000) 5.384 6.670 ( 8.051 -8.051 0.000) 11.385 7.251 ( -9.501 9.501 -0.000) 13.437 7.298 ( -0.282 0.282 -0.000) 0.399 ======================= Grid point 128 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.000 -0.000 -4.619) 4.619 0.618 ( 0.000 -0.000 -4.619) 4.619 1.086 ( 0.000 -0.000 -11.306) 11.306 1.278 ( 0.000 -0.000 -4.382) 4.382 1.278 ( 0.000 -0.000 -4.382) 4.382 1.371 ( -0.000 0.000 2.430) 2.430 1.423 ( 0.000 -0.000 -1.269) 1.269 1.446 ( -0.000 0.000 0.053) 0.053 1.584 ( 0.000 -0.000 -5.438) 5.438 1.584 ( 0.000 -0.000 -5.438) 5.438 1.940 ( 0.000 -0.000 -0.790) 0.790 1.940 ( 0.000 -0.000 -0.790) 0.790 1.957 ( -0.000 0.000 0.965) 0.965 2.221 ( 0.000 -0.000 -7.681) 7.681 2.276 ( -0.000 0.000 11.047) 11.047 2.276 ( -0.000 0.000 11.047) 11.047 2.341 ( 0.000 -0.000 -8.400) 8.400 2.722 ( 0.000 -0.000 -3.306) 3.306 2.722 ( 0.000 -0.000 -3.306) 3.306 2.782 ( -0.000 0.000 7.078) 7.078 2.810 ( -0.000 0.000 5.190) 5.190 2.844 ( -0.000 0.000 0.059) 0.059 2.924 ( -0.000 0.000 2.618) 2.618 2.924 ( -0.000 0.000 2.618) 2.618 3.199 ( -0.000 0.000 0.337) 0.337 3.328 ( 0.000 -0.000 -0.312) 0.312 3.383 ( 0.000 -0.000 -0.360) 0.360 3.411 ( 0.000 -0.000 -1.733) 1.733 3.411 ( 0.000 -0.000 -1.733) 1.733 3.581 ( 0.000 -0.000 -1.751) 1.751 3.595 ( 0.000 -0.000 -1.826) 1.826 3.595 ( 0.000 -0.000 -1.826) 1.826 3.623 ( -0.000 0.000 7.858) 7.858 4.200 ( 0.000 -0.000 -2.369) 2.369 4.217 ( 0.000 -0.000 -0.026) 0.026 4.471 ( 0.000 -0.000 -1.159) 1.159 4.471 ( 0.000 -0.000 -1.159) 1.159 4.614 ( -0.000 0.000 1.916) 1.916 5.430 ( 0.000 -0.000 -2.582) 2.582 5.430 ( 0.000 -0.000 -2.582) 2.582 5.439 ( -0.000 0.000 1.046) 1.046 5.638 ( -0.000 0.000 4.953) 4.953 5.638 ( -0.000 0.000 4.953) 4.953 6.357 ( -0.000 0.000 0.321) 0.321 6.383 ( 0.000 -0.000 -0.260) 0.260 6.383 ( 0.000 -0.000 -0.260) 0.260 7.297 ( 0.000 -0.000 -1.682) 1.682 7.474 ( 0.000 -0.000 -0.262) 0.262 ======================= Grid point 141 (41/42) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.000 -7.804 -0.000) 7.804 0.898 ( 0.000 -16.685 -0.000) 16.685 1.091 ( -0.000 7.875 0.000) 7.875 1.314 ( -0.000 3.672 0.000) 3.672 1.377 ( -0.000 3.318 0.000) 3.318 1.420 ( -0.000 1.700 0.000) 1.700 1.464 ( 0.000 -11.037 -0.000) 11.037 1.637 ( -0.000 0.012 0.000) 0.012 1.701 ( 0.000 -5.158 -0.000) 5.158 1.709 ( 0.000 -0.397 -0.000) 0.397 1.928 ( -0.000 4.661 0.000) 4.661 1.939 ( 0.000 -14.149 -0.000) 14.149 2.159 ( 0.000 -2.736 -0.000) 2.736 2.206 ( 0.000 -6.067 -0.000) 6.067 2.207 ( 0.000 -20.474 -0.000) 20.474 2.368 ( 0.000 -4.678 -0.000) 4.678 2.499 ( 0.000 -6.922 -0.000) 6.922 2.588 ( -0.000 9.845 0.000) 9.845 2.646 ( -0.000 5.843 0.000) 5.843 2.665 ( -0.000 7.535 0.000) 7.535 2.769 ( -0.000 11.367 0.000) 11.367 2.816 ( -0.000 1.590 0.000) 1.590 2.861 ( 0.000 -5.848 -0.000) 5.848 2.952 ( 0.000 -4.619 -0.000) 4.619 3.115 ( -0.000 9.293 0.000) 9.293 3.207 ( -0.000 0.306 0.000) 0.306 3.292 ( -0.000 7.826 0.000) 7.826 3.421 ( -0.000 0.607 0.000) 0.607 3.430 ( -0.000 6.560 0.000) 6.560 3.495 ( -0.000 1.642 0.000) 1.642 3.664 ( 0.000 -1.217 -0.000) 1.217 3.666 ( 0.000 -11.368 -0.000) 11.368 3.887 ( 0.000 -16.258 -0.000) 16.258 4.183 ( -0.000 2.314 0.000) 2.314 4.276 ( 0.000 -4.559 -0.000) 4.559 4.554 ( -0.000 3.743 0.000) 3.743 4.564 ( 0.000 -7.068 -0.000) 7.068 4.577 ( 0.000 -8.421 -0.000) 8.421 5.437 ( -0.000 2.897 0.000) 2.897 5.447 ( 0.000 -1.840 -0.000) 1.840 5.483 ( 0.000 -1.581 -0.000) 1.581 5.579 ( -0.000 0.619 0.000) 0.619 5.651 ( 0.000 -6.191 -0.000) 6.191 6.234 ( -0.000 4.592 0.000) 4.592 6.371 ( -0.000 1.214 0.000) 1.214 6.550 ( 0.000 -9.341 -0.000) 9.341 7.300 ( -0.000 1.090 0.000) 1.090 7.358 ( -0.000 10.523 0.000) 10.523 ======================= Grid point 170 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 -0.000 -0.000) 0.000 0.658 ( 0.000 -0.000 -0.000) 0.000 1.191 ( 0.000 -0.000 -0.000) 0.000 1.328 ( 0.000 -0.000 -0.000) 0.000 1.328 ( 0.000 -0.000 -0.000) 0.000 1.349 ( 0.000 -0.000 -0.000) 0.000 1.433 ( 0.000 -0.000 -0.000) 0.000 1.445 ( 0.000 -0.000 -0.000) 0.000 1.629 ( 0.000 -0.000 -0.000) 0.000 1.629 ( 0.000 -0.000 -0.000) 0.000 1.947 ( 0.000 -0.000 -0.000) 0.000 1.986 ( 0.000 -0.000 -0.000) 0.000 1.986 ( 0.000 -0.000 -0.000) 0.000 2.133 ( -0.000 0.000 0.000) 0.000 2.133 ( -0.000 0.000 0.000) 0.000 2.298 ( 0.000 -0.000 -0.000) 0.000 2.439 ( 0.000 -0.000 -0.000) 0.000 2.695 ( -0.000 0.000 0.000) 0.000 2.753 ( 0.000 -0.000 -0.000) 0.000 2.753 ( 0.000 -0.000 -0.000) 0.000 2.760 ( 0.000 -0.000 -0.000) 0.000 2.843 ( 0.000 -0.000 -0.000) 0.000 2.901 ( 0.000 -0.000 -0.000) 0.000 2.901 ( 0.000 -0.000 -0.000) 0.000 3.195 ( 0.000 -0.000 -0.000) 0.000 3.331 ( 0.000 -0.000 -0.000) 0.000 3.386 ( 0.000 -0.000 -0.000) 0.000 3.426 ( 0.000 -0.000 -0.000) 0.000 3.426 ( 0.000 -0.000 -0.000) 0.000 3.545 ( 0.000 -0.000 -0.000) 0.000 3.597 ( 0.000 -0.000 -0.000) 0.000 3.611 ( 0.000 -0.000 -0.000) 0.000 3.611 ( 0.000 -0.000 -0.000) 0.000 4.217 ( 0.000 -0.000 -0.000) 0.000 4.225 ( 0.000 -0.000 -0.000) 0.000 4.482 ( 0.000 -0.000 -0.000) 0.000 4.482 ( 0.000 -0.000 -0.000) 0.000 4.594 ( 0.000 -0.000 -0.000) 0.000 5.429 ( 0.000 -0.000 -0.000) 0.000 5.464 ( 0.000 -0.000 -0.000) 0.000 5.464 ( 0.000 -0.000 -0.000) 0.000 5.582 ( 0.000 -0.000 -0.000) 0.000 5.582 ( 0.000 -0.000 -0.000) 0.000 6.354 ( 0.000 -0.000 -0.000) 0.000 6.385 ( 0.000 -0.000 -0.000) 0.000 6.385 ( 0.000 -0.000 -0.000) 0.000 7.313 ( 0.000 -0.000 -0.000) 0.000 7.477 ( 0.000 -0.000 -0.000) 0.000 =================== 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 3/13824 10.0 27.126 27.126 24.910 0.000 -0.000 -0.000 3/13824 20.0 6.253 6.253 3.812 0.000 -0.000 -0.000 3/13824 30.0 3.066 3.066 1.649 0.000 -0.000 -0.000 3/13824 40.0 2.044 2.044 1.051 0.000 -0.000 -0.000 3/13824 50.0 1.556 1.556 0.788 0.000 -0.000 -0.000 3/13824 60.0 1.270 1.270 0.641 0.000 -0.000 -0.000 3/13824 70.0 1.081 1.081 0.545 0.000 -0.000 -0.000 3/13824 80.0 0.945 0.945 0.478 0.000 -0.000 -0.000 3/13824 90.0 0.841 0.841 0.426 0.000 -0.000 -0.000 3/13824 100.0 0.760 0.760 0.386 0.000 -0.000 -0.000 3/13824 110.0 0.693 0.693 0.353 0.000 -0.000 -0.000 3/13824 120.0 0.638 0.638 0.325 0.000 -0.000 -0.000 3/13824 130.0 0.591 0.591 0.301 0.000 -0.000 -0.000 3/13824 140.0 0.550 0.550 0.281 0.000 -0.000 -0.000 3/13824 150.0 0.515 0.515 0.263 0.000 -0.000 -0.000 3/13824 160.0 0.484 0.484 0.248 0.000 -0.000 -0.000 3/13824 170.0 0.457 0.457 0.234 0.000 -0.000 -0.000 3/13824 180.0 0.432 0.432 0.222 0.000 -0.000 -0.000 3/13824 190.0 0.410 0.410 0.211 0.000 -0.000 -0.000 3/13824 200.0 0.391 0.391 0.200 0.000 -0.000 -0.000 3/13824 210.0 0.372 0.372 0.191 0.000 -0.000 -0.000 3/13824 220.0 0.356 0.356 0.183 0.000 -0.000 -0.000 3/13824 230.0 0.341 0.341 0.175 0.000 -0.000 -0.000 3/13824 240.0 0.327 0.327 0.168 0.000 -0.000 -0.000 3/13824 250.0 0.314 0.314 0.162 0.000 -0.000 -0.000 3/13824 260.0 0.303 0.303 0.156 0.000 -0.000 -0.000 3/13824 270.0 0.292 0.292 0.150 0.000 -0.000 -0.000 3/13824 280.0 0.281 0.281 0.145 0.000 -0.000 -0.000 3/13824 290.0 0.272 0.272 0.140 0.000 -0.000 -0.000 3/13824 300.0 0.263 0.263 0.135 0.000 -0.000 -0.000 3/13824 310.0 0.255 0.255 0.131 0.000 -0.000 -0.000 3/13824 320.0 0.247 0.247 0.127 0.000 -0.000 -0.000 3/13824 330.0 0.240 0.240 0.123 0.000 -0.000 -0.000 3/13824 340.0 0.233 0.233 0.120 0.000 -0.000 -0.000 3/13824 350.0 0.226 0.226 0.116 0.000 -0.000 -0.000 3/13824 360.0 0.220 0.220 0.113 0.000 -0.000 -0.000 3/13824 370.0 0.214 0.214 0.110 0.000 -0.000 -0.000 3/13824 380.0 0.208 0.208 0.107 0.000 -0.000 -0.000 3/13824 390.0 0.203 0.203 0.105 0.000 -0.000 -0.000 3/13824 400.0 0.198 0.198 0.102 0.000 -0.000 -0.000 3/13824 410.0 0.193 0.193 0.100 0.000 -0.000 -0.000 3/13824 420.0 0.189 0.189 0.097 0.000 -0.000 -0.000 3/13824 430.0 0.185 0.185 0.095 0.000 -0.000 -0.000 3/13824 440.0 0.180 0.180 0.093 0.000 -0.000 -0.000 3/13824 450.0 0.176 0.176 0.091 0.000 -0.000 -0.000 3/13824 460.0 0.173 0.173 0.089 0.000 -0.000 -0.000 3/13824 470.0 0.169 0.169 0.087 0.000 -0.000 -0.000 3/13824 480.0 0.165 0.165 0.085 0.000 -0.000 -0.000 3/13824 490.0 0.162 0.162 0.084 0.000 -0.000 -0.000 3/13824 500.0 0.159 0.159 0.082 0.000 -0.000 -0.000 3/13824 510.0 0.156 0.156 0.080 0.000 -0.000 -0.000 3/13824 520.0 0.153 0.153 0.079 0.000 -0.000 -0.000 3/13824 530.0 0.150 0.150 0.077 0.000 -0.000 -0.000 3/13824 540.0 0.147 0.147 0.076 0.000 -0.000 -0.000 3/13824 550.0 0.145 0.145 0.075 0.000 -0.000 -0.000 3/13824 560.0 0.142 0.142 0.073 0.000 -0.000 -0.000 3/13824 570.0 0.140 0.140 0.072 0.000 -0.000 -0.000 3/13824 580.0 0.137 0.137 0.071 0.000 -0.000 -0.000 3/13824 590.0 0.135 0.135 0.070 0.000 -0.000 -0.000 3/13824 600.0 0.133 0.133 0.068 0.000 -0.000 -0.000 3/13824 610.0 0.130 0.130 0.067 0.000 -0.000 -0.000 3/13824 620.0 0.128 0.128 0.066 0.000 -0.000 -0.000 3/13824 630.0 0.126 0.126 0.065 0.000 -0.000 -0.000 3/13824 640.0 0.124 0.124 0.064 0.000 -0.000 -0.000 3/13824 650.0 0.122 0.122 0.063 0.000 -0.000 -0.000 3/13824 660.0 0.121 0.121 0.062 0.000 -0.000 -0.000 3/13824 670.0 0.119 0.119 0.061 0.000 -0.000 -0.000 3/13824 680.0 0.117 0.117 0.060 0.000 -0.000 -0.000 3/13824 690.0 0.115 0.115 0.060 0.000 -0.000 -0.000 3/13824 700.0 0.114 0.114 0.059 0.000 -0.000 -0.000 3/13824 710.0 0.112 0.112 0.058 0.000 -0.000 -0.000 3/13824 720.0 0.111 0.111 0.057 0.000 -0.000 -0.000 3/13824 730.0 0.109 0.109 0.056 0.000 -0.000 -0.000 3/13824 740.0 0.108 0.108 0.056 0.000 -0.000 -0.000 3/13824 750.0 0.106 0.106 0.055 0.000 -0.000 -0.000 3/13824 760.0 0.105 0.105 0.054 0.000 -0.000 -0.000 3/13824 770.0 0.104 0.104 0.053 0.000 -0.000 -0.000 3/13824 780.0 0.102 0.102 0.053 0.000 -0.000 -0.000 3/13824 790.0 0.101 0.101 0.052 0.000 -0.000 -0.000 3/13824 800.0 0.100 0.100 0.051 0.000 -0.000 -0.000 3/13824 810.0 0.098 0.098 0.051 0.000 -0.000 -0.000 3/13824 820.0 0.097 0.097 0.050 0.000 -0.000 -0.000 3/13824 830.0 0.096 0.096 0.050 0.000 -0.000 -0.000 3/13824 840.0 0.095 0.095 0.049 0.000 -0.000 -0.000 3/13824 850.0 0.094 0.094 0.048 0.000 -0.000 -0.000 3/13824 860.0 0.093 0.093 0.048 0.000 -0.000 -0.000 3/13824 870.0 0.092 0.092 0.047 0.000 -0.000 -0.000 3/13824 880.0 0.091 0.091 0.047 0.000 -0.000 -0.000 3/13824 890.0 0.090 0.090 0.046 0.000 -0.000 -0.000 3/13824 900.0 0.089 0.089 0.046 0.000 -0.000 -0.000 3/13824 910.0 0.088 0.088 0.045 0.000 -0.000 -0.000 3/13824 920.0 0.087 0.087 0.045 0.000 -0.000 -0.000 3/13824 930.0 0.086 0.086 0.044 0.000 -0.000 -0.000 3/13824 940.0 0.085 0.085 0.044 0.000 -0.000 -0.000 3/13824 950.0 0.084 0.084 0.043 0.000 -0.000 -0.000 3/13824 960.0 0.083 0.083 0.043 0.000 -0.000 -0.000 3/13824 970.0 0.082 0.082 0.042 0.000 -0.000 -0.000 3/13824 980.0 0.081 0.081 0.042 0.000 -0.000 -0.000 3/13824 990.0 0.081 0.081 0.042 0.000 -0.000 -0.000 3/13824 1000.0 0.080 0.080 0.041 0.000 -0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:30:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|