----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:17:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.183503179113926 0.000000000000000 0.000000000000000 b -3.591751589556963 6.221096241278937 0.000000000000000 c 0.000000000000000 0.000000000000000 17.460075180000000 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 2 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 *3 Cs 0.66666666666667 0.33333333333333 0.07171504015565 132.905 4 Cs 0.33333333333333 0.66666666666667 0.57171504015565 132.905 5 Cs 0.33333333333333 0.66666666666667 0.92828495984435 132.905 6 Cs 0.66666666666667 0.33333333333333 0.42828495984435 132.905 *7 Ru 0.66666666666667 0.33333333333333 0.82553585010920 101.070 8 Ru 0.33333333333333 0.66666666666667 0.32553585010920 101.070 9 Ru 0.33333333333333 0.66666666666667 0.17446414989080 101.070 10 Ru 0.66666666666667 0.33333333333333 0.67446414989080 101.070 *11 Cl 0.49120593478914 0.50879406521086 0.25000000000000 35.453 12 Cl 0.98241186957828 0.49120593478914 0.75000000000000 35.453 13 Cl 0.50879406521086 0.01758813042172 0.75000000000000 35.453 14 Cl 0.49120593478914 0.98241186957828 0.25000000000000 35.453 15 Cl 0.01758813042172 0.50879406521086 0.25000000000000 35.453 16 Cl 0.50879406521086 0.49120593478914 0.75000000000000 35.453 *17 Cl 0.18139304554409 0.81860695445591 0.09692722753419 35.453 18 Cl 0.36278609108818 0.18139304554409 0.59692722753419 35.453 19 Cl 0.81860695445591 0.63721390891182 0.59692722753419 35.453 20 Cl 0.18139304554409 0.36278609108818 0.09692722753419 35.453 21 Cl 0.63721390891182 0.81860695445591 0.09692722753419 35.453 22 Cl 0.81860695445591 0.18139304554409 0.90307277246581 35.453 23 Cl 0.36278609108818 0.18139304554409 0.90307277246581 35.453 24 Cl 0.81860695445591 0.18139304554409 0.59692722753419 35.453 25 Cl 0.81860695445591 0.63721390891182 0.90307277246581 35.453 26 Cl 0.18139304554409 0.36278609108818 0.40307277246582 35.453 27 Cl 0.18139304554409 0.81860695445591 0.40307277246582 35.453 28 Cl 0.63721390891182 0.81860695445591 0.40307277246582 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.183503179113926 0.000000000000000 0.000000000000000 b -3.591751589556963 6.221096241278937 0.000000000000000 c 0.000000000000000 0.000000000000000 17.460075180000000 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 1 2 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 2 *3 Cs 0.66666666666667 0.33333333333333 0.07171504015565 132.905 > 3 4 Cs 0.33333333333333 0.66666666666667 0.57171504015565 132.905 > 4 5 Cs 0.33333333333333 0.66666666666667 0.92828495984435 132.905 > 5 6 Cs 0.66666666666667 0.33333333333333 0.42828495984435 132.905 > 6 *7 Ru 0.66666666666667 0.33333333333333 0.82553585010920 101.070 > 7 8 Ru 0.33333333333333 0.66666666666667 0.32553585010920 101.070 > 8 9 Ru 0.33333333333333 0.66666666666667 0.17446414989080 101.070 > 9 10 Ru 0.66666666666667 0.33333333333333 0.67446414989080 101.070 > 10 *11 Cl 0.49120593478914 0.50879406521086 0.25000000000000 35.453 > 11 12 Cl 0.98241186957828 0.49120593478914 0.75000000000000 35.453 > 12 13 Cl 0.50879406521086 0.01758813042172 0.75000000000000 35.453 > 13 14 Cl 0.49120593478914 0.98241186957828 0.25000000000000 35.453 > 14 15 Cl 0.01758813042172 0.50879406521086 0.25000000000000 35.453 > 15 16 Cl 0.50879406521086 0.49120593478914 0.75000000000000 35.453 > 16 *17 Cl 0.18139304554409 0.81860695445591 0.09692722753419 35.453 > 17 18 Cl 0.36278609108818 0.18139304554409 0.59692722753419 35.453 > 18 19 Cl 0.81860695445591 0.63721390891182 0.59692722753419 35.453 > 19 20 Cl 0.18139304554409 0.36278609108818 0.09692722753419 35.453 > 20 21 Cl 0.63721390891182 0.81860695445591 0.09692722753419 35.453 > 21 22 Cl 0.81860695445591 0.18139304554409 0.90307277246581 35.453 > 22 23 Cl 0.36278609108818 0.18139304554409 0.90307277246581 35.453 > 23 24 Cl 0.81860695445591 0.18139304554409 0.59692722753419 35.453 > 24 25 Cl 0.81860695445591 0.63721390891182 0.90307277246581 35.453 > 25 26 Cl 0.18139304554409 0.36278609108818 0.40307277246582 35.453 > 26 27 Cl 0.18139304554409 0.81860695445591 0.40307277246582 35.453 > 27 28 Cl 0.63721390891182 0.81860695445591 0.40307277246582 35.453 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.367006358227853 0.000000000000000 0.000000000000000 b -7.183503179113926 12.442192482557873 0.000000000000000 c 0.000000000000000 0.000000000000000 17.460075180000000 Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 2 6 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 2 7 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 2 8 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 2 *9 Cs 0.33333333333333 0.16666666666667 0.07171504015565 132.905 > 3 10 Cs 0.83333333333333 0.16666666666667 0.07171504015565 132.905 > 3 11 Cs 0.33333333333333 0.66666666666667 0.07171504015565 132.905 > 3 12 Cs 0.83333333333333 0.66666666666667 0.07171504015565 132.905 > 3 13 Cs 0.16666666666667 0.33333333333333 0.57171504015565 132.905 > 4 14 Cs 0.66666666666667 0.33333333333333 0.57171504015565 132.905 > 4 15 Cs 0.16666666666667 0.83333333333333 0.57171504015565 132.905 > 4 16 Cs 0.66666666666667 0.83333333333333 0.57171504015565 132.905 > 4 17 Cs 0.16666666666667 0.33333333333333 0.92828495984435 132.905 > 5 18 Cs 0.66666666666667 0.33333333333333 0.92828495984435 132.905 > 5 19 Cs 0.16666666666667 0.83333333333333 0.92828495984435 132.905 > 5 20 Cs 0.66666666666667 0.83333333333333 0.92828495984435 132.905 > 5 21 Cs 0.33333333333333 0.16666666666667 0.42828495984435 132.905 > 6 22 Cs 0.83333333333333 0.16666666666667 0.42828495984435 132.905 > 6 23 Cs 0.33333333333333 0.66666666666667 0.42828495984435 132.905 > 6 24 Cs 0.83333333333333 0.66666666666667 0.42828495984435 132.905 > 6 *25 Ru 0.33333333333333 0.16666666666667 0.82553585010920 101.070 > 7 26 Ru 0.83333333333333 0.16666666666667 0.82553585010920 101.070 > 7 27 Ru 0.33333333333333 0.66666666666667 0.82553585010920 101.070 > 7 28 Ru 0.83333333333333 0.66666666666667 0.82553585010920 101.070 > 7 29 Ru 0.16666666666667 0.33333333333333 0.32553585010920 101.070 > 8 30 Ru 0.66666666666667 0.33333333333333 0.32553585010920 101.070 > 8 31 Ru 0.16666666666667 0.83333333333333 0.32553585010920 101.070 > 8 32 Ru 0.66666666666667 0.83333333333333 0.32553585010920 101.070 > 8 33 Ru 0.16666666666667 0.33333333333333 0.17446414989080 101.070 > 9 34 Ru 0.66666666666667 0.33333333333333 0.17446414989080 101.070 > 9 35 Ru 0.16666666666667 0.83333333333333 0.17446414989080 101.070 > 9 36 Ru 0.66666666666667 0.83333333333333 0.17446414989080 101.070 > 9 37 Ru 0.33333333333333 0.16666666666667 0.67446414989080 101.070 > 10 38 Ru 0.83333333333333 0.16666666666667 0.67446414989080 101.070 > 10 39 Ru 0.33333333333333 0.66666666666667 0.67446414989080 101.070 > 10 40 Ru 0.83333333333333 0.66666666666667 0.67446414989080 101.070 > 10 *41 Cl 0.24560296739457 0.25439703260543 0.25000000000000 35.453 > 11 42 Cl 0.74560296739457 0.25439703260543 0.25000000000000 35.453 > 11 43 Cl 0.24560296739457 0.75439703260543 0.25000000000000 35.453 > 11 44 Cl 0.74560296739457 0.75439703260543 0.25000000000000 35.453 > 11 45 Cl 0.49120593478914 0.24560296739457 0.75000000000000 35.453 > 12 46 Cl 0.99120593478914 0.24560296739457 0.75000000000000 35.453 > 12 47 Cl 0.49120593478914 0.74560296739457 0.75000000000000 35.453 > 12 48 Cl 0.99120593478914 0.74560296739457 0.75000000000000 35.453 > 12 49 Cl 0.25439703260543 0.00879406521086 0.75000000000000 35.453 > 13 50 Cl 0.75439703260543 0.00879406521086 0.75000000000000 35.453 > 13 51 Cl 0.25439703260543 0.50879406521086 0.75000000000000 35.453 > 13 52 Cl 0.75439703260543 0.50879406521086 0.75000000000000 35.453 > 13 53 Cl 0.24560296739457 0.49120593478914 0.25000000000000 35.453 > 14 54 Cl 0.74560296739457 0.49120593478914 0.25000000000000 35.453 > 14 55 Cl 0.24560296739457 0.99120593478914 0.25000000000000 35.453 > 14 56 Cl 0.74560296739457 0.99120593478914 0.25000000000000 35.453 > 14 57 Cl 0.00879406521086 0.25439703260543 0.25000000000000 35.453 > 15 58 Cl 0.50879406521086 0.25439703260543 0.25000000000000 35.453 > 15 59 Cl 0.00879406521086 0.75439703260543 0.25000000000000 35.453 > 15 60 Cl 0.50879406521086 0.75439703260543 0.25000000000000 35.453 > 15 61 Cl 0.25439703260543 0.24560296739457 0.75000000000000 35.453 > 16 62 Cl 0.75439703260543 0.24560296739457 0.75000000000000 35.453 > 16 63 Cl 0.25439703260543 0.74560296739457 0.75000000000000 35.453 > 16 64 Cl 0.75439703260543 0.74560296739457 0.75000000000000 35.453 > 16 *65 Cl 0.09069652277204 0.40930347722796 0.09692722753419 35.453 > 17 66 Cl 0.59069652277204 0.40930347722796 0.09692722753419 35.453 > 17 67 Cl 0.09069652277204 0.90930347722796 0.09692722753419 35.453 > 17 68 Cl 0.59069652277204 0.90930347722796 0.09692722753419 35.453 > 17 69 Cl 0.18139304554409 0.09069652277204 0.59692722753419 35.453 > 18 70 Cl 0.68139304554409 0.09069652277204 0.59692722753419 35.453 > 18 71 Cl 0.18139304554409 0.59069652277204 0.59692722753419 35.453 > 18 72 Cl 0.68139304554409 0.59069652277204 0.59692722753419 35.453 > 18 73 Cl 0.40930347722796 0.31860695445591 0.59692722753419 35.453 > 19 74 Cl 0.90930347722796 0.31860695445591 0.59692722753419 35.453 > 19 75 Cl 0.40930347722796 0.81860695445591 0.59692722753419 35.453 > 19 76 Cl 0.90930347722796 0.81860695445591 0.59692722753419 35.453 > 19 77 Cl 0.09069652277204 0.18139304554409 0.09692722753419 35.453 > 20 78 Cl 0.59069652277204 0.18139304554409 0.09692722753419 35.453 > 20 79 Cl 0.09069652277204 0.68139304554409 0.09692722753419 35.453 > 20 80 Cl 0.59069652277204 0.68139304554409 0.09692722753419 35.453 > 20 81 Cl 0.31860695445591 0.40930347722796 0.09692722753419 35.453 > 21 82 Cl 0.81860695445591 0.40930347722796 0.09692722753419 35.453 > 21 83 Cl 0.31860695445591 0.90930347722796 0.09692722753419 35.453 > 21 84 Cl 0.81860695445591 0.90930347722796 0.09692722753419 35.453 > 21 85 Cl 0.40930347722796 0.09069652277204 0.90307277246581 35.453 > 22 86 Cl 0.90930347722796 0.09069652277204 0.90307277246581 35.453 > 22 87 Cl 0.40930347722796 0.59069652277204 0.90307277246581 35.453 > 22 88 Cl 0.90930347722796 0.59069652277204 0.90307277246581 35.453 > 22 89 Cl 0.18139304554409 0.09069652277204 0.90307277246581 35.453 > 23 90 Cl 0.68139304554409 0.09069652277204 0.90307277246581 35.453 > 23 91 Cl 0.18139304554409 0.59069652277204 0.90307277246581 35.453 > 23 92 Cl 0.68139304554409 0.59069652277204 0.90307277246581 35.453 > 23 93 Cl 0.40930347722796 0.09069652277204 0.59692722753419 35.453 > 24 94 Cl 0.90930347722796 0.09069652277204 0.59692722753419 35.453 > 24 95 Cl 0.40930347722796 0.59069652277204 0.59692722753419 35.453 > 24 96 Cl 0.90930347722796 0.59069652277204 0.59692722753419 35.453 > 24 97 Cl 0.40930347722796 0.31860695445591 0.90307277246581 35.453 > 25 98 Cl 0.90930347722796 0.31860695445591 0.90307277246581 35.453 > 25 99 Cl 0.40930347722796 0.81860695445591 0.90307277246581 35.453 > 25 100 Cl 0.90930347722796 0.81860695445591 0.90307277246581 35.453 > 25 101 Cl 0.09069652277204 0.18139304554409 0.40307277246582 35.453 > 26 102 Cl 0.59069652277204 0.18139304554409 0.40307277246582 35.453 > 26 103 Cl 0.09069652277204 0.68139304554409 0.40307277246582 35.453 > 26 104 Cl 0.59069652277204 0.68139304554409 0.40307277246582 35.453 > 26 105 Cl 0.09069652277204 0.40930347722796 0.40307277246582 35.453 > 27 106 Cl 0.59069652277204 0.40930347722796 0.40307277246582 35.453 > 27 107 Cl 0.09069652277204 0.90930347722796 0.40307277246582 35.453 > 27 108 Cl 0.59069652277204 0.90930347722796 0.40307277246582 35.453 > 27 109 Cl 0.31860695445591 0.40930347722796 0.40307277246582 35.453 > 28 110 Cl 0.81860695445591 0.40930347722796 0.40307277246582 35.453 > 28 111 Cl 0.31860695445591 0.90930347722796 0.40307277246582 35.453 > 28 112 Cl 0.81860695445591 0.90930347722796 0.40307277246582 35.453 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7608534 -0.0000000 0.0000000 0.0000000 3.7608534 0.0000000 0.0000000 0.0000000 4.3236282 -------------------------- Born effective charges -------------------------- 1 Cs 1.4875742 -0.0000000 0.0000000 -0.0000000 1.4875742 0.0000000 0.0000000 0.0000000 0.7982035 2 Cs 1.4875742 -0.0000000 0.0000000 -0.0000000 1.4875742 0.0000000 0.0000000 0.0000000 0.7982035 3 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 4 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 5 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 6 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 7 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 8 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 9 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 10 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 11 Cl -0.8741014 0.4037637 0.0000000 0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 12 Cl -0.8741014 -0.4037637 0.0000000 -0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 13 Cl -0.1747621 0.0000000 0.0000000 -0.0000000 -1.1072145 0.0000000 0.0000000 0.0000000 -0.6623860 14 Cl -0.1747621 0.0000000 0.0000000 -0.0000000 -1.1072145 0.0000000 0.0000000 0.0000000 -0.6623860 15 Cl -0.8741014 -0.4037637 0.0000000 -0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 16 Cl -0.8741014 0.4037637 0.0000000 0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 17 Cl -0.9357738 0.2803937 -0.2550274 0.2803937 -0.6120031 0.1472401 -0.4163317 0.2403692 -0.9608105 18 Cl -0.9357738 -0.2803937 -0.2550274 -0.2803937 -0.6120031 -0.1472401 -0.4163317 -0.2403692 -0.9608105 19 Cl -0.4501177 0.0000000 -0.0000000 -0.0000000 -1.0976592 0.2944802 0.0000000 0.4807384 -0.9608105 20 Cl -0.4501177 0.0000000 0.0000000 -0.0000000 -1.0976592 -0.2944802 0.0000000 -0.4807384 -0.9608105 21 Cl -0.9357738 -0.2803937 0.2550274 -0.2803937 -0.6120031 0.1472401 0.4163317 0.2403692 -0.9608105 22 Cl -0.9357738 0.2803937 -0.2550274 0.2803937 -0.6120031 0.1472401 -0.4163317 0.2403692 -0.9608105 23 Cl -0.9357738 -0.2803937 0.2550274 -0.2803937 -0.6120031 0.1472401 0.4163317 0.2403692 -0.9608105 24 Cl -0.9357738 0.2803937 0.2550274 0.2803937 -0.6120031 -0.1472401 0.4163317 -0.2403692 -0.9608105 25 Cl -0.4501177 0.0000000 0.0000000 -0.0000000 -1.0976592 -0.2944802 0.0000000 -0.4807384 -0.9608105 26 Cl -0.4501177 0.0000000 -0.0000000 -0.0000000 -1.0976592 0.2944802 0.0000000 0.4807384 -0.9608105 27 Cl -0.9357738 0.2803937 0.2550274 0.2803937 -0.6120031 -0.1472401 0.4163317 -0.2403692 -0.9608105 28 Cl -0.9357738 -0.2803937 -0.2550274 -0.2803937 -0.6120031 -0.1472401 -0.4163317 -0.2403692 -0.9608105 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 698 Number of blocks in projector: 458 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (698, 684), data: False |-- (134, 129), data: True |-- (232, 230), data: True |-- (332, 325), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.599 Solver_block: 160 / 160 - Time: 0.406 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.031 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 698 Number of blocks in projector: 458 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (698, 684), data: False |-- (134, 129), data: True |-- (232, 230), data: True |-- (332, 325), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 10:17:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:17:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.183503179113926 0.000000000000000 0.000000000000000 b -3.591751589556963 6.221096241278937 0.000000000000000 c 0.000000000000000 0.000000000000000 17.460075180000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 2 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 3 Cs 0.66666666666667 0.33333333333333 0.07171504015565 132.905 4 Cs 0.33333333333333 0.66666666666667 0.57171504015565 132.905 5 Cs 0.33333333333333 0.66666666666667 0.92828495984435 132.905 6 Cs 0.66666666666667 0.33333333333333 0.42828495984435 132.905 7 Ru 0.66666666666667 0.33333333333333 0.82553585010920 101.070 8 Ru 0.33333333333333 0.66666666666667 0.32553585010920 101.070 9 Ru 0.33333333333333 0.66666666666667 0.17446414989080 101.070 10 Ru 0.66666666666667 0.33333333333333 0.67446414989080 101.070 11 Cl 0.49120593478914 0.50879406521086 0.25000000000000 35.453 12 Cl 0.98241186957828 0.49120593478914 0.75000000000000 35.453 13 Cl 0.50879406521086 0.01758813042172 0.75000000000000 35.453 14 Cl 0.49120593478914 0.98241186957828 0.25000000000000 35.453 15 Cl 0.01758813042172 0.50879406521086 0.25000000000000 35.453 16 Cl 0.50879406521086 0.49120593478914 0.75000000000000 35.453 17 Cl 0.18139304554409 0.81860695445591 0.09692722753419 35.453 18 Cl 0.36278609108818 0.18139304554409 0.59692722753419 35.453 19 Cl 0.81860695445591 0.63721390891182 0.59692722753419 35.453 20 Cl 0.18139304554409 0.36278609108818 0.09692722753419 35.453 21 Cl 0.63721390891182 0.81860695445591 0.09692722753419 35.453 22 Cl 0.81860695445591 0.18139304554409 0.90307277246581 35.453 23 Cl 0.36278609108818 0.18139304554409 0.90307277246581 35.453 24 Cl 0.81860695445591 0.18139304554409 0.59692722753419 35.453 25 Cl 0.81860695445591 0.63721390891182 0.90307277246581 35.453 26 Cl 0.18139304554409 0.36278609108818 0.40307277246582 35.453 27 Cl 0.18139304554409 0.81860695445591 0.40307277246582 35.453 28 Cl 0.63721390891182 0.81860695445591 0.40307277246582 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.367006358227853 0.000000000000000 0.000000000000000 b -7.183503179113926 12.442192482557873 0.000000000000000 c 0.000000000000000 0.000000000000000 17.460075180000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 5 6 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 5 7 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 5 8 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 5 9 Cs 0.33333333333333 0.16666666666667 0.07171504015565 132.905 > 9 10 Cs 0.83333333333333 0.16666666666667 0.07171504015565 132.905 > 9 11 Cs 0.33333333333333 0.66666666666667 0.07171504015565 132.905 > 9 12 Cs 0.83333333333333 0.66666666666667 0.07171504015565 132.905 > 9 13 Cs 0.16666666666667 0.33333333333333 0.57171504015565 132.905 > 13 14 Cs 0.66666666666667 0.33333333333333 0.57171504015565 132.905 > 13 15 Cs 0.16666666666667 0.83333333333333 0.57171504015565 132.905 > 13 16 Cs 0.66666666666667 0.83333333333333 0.57171504015565 132.905 > 13 17 Cs 0.16666666666667 0.33333333333333 0.92828495984435 132.905 > 17 18 Cs 0.66666666666667 0.33333333333333 0.92828495984435 132.905 > 17 19 Cs 0.16666666666667 0.83333333333333 0.92828495984435 132.905 > 17 20 Cs 0.66666666666667 0.83333333333333 0.92828495984435 132.905 > 17 21 Cs 0.33333333333333 0.16666666666667 0.42828495984435 132.905 > 21 22 Cs 0.83333333333333 0.16666666666667 0.42828495984435 132.905 > 21 23 Cs 0.33333333333333 0.66666666666667 0.42828495984435 132.905 > 21 24 Cs 0.83333333333333 0.66666666666667 0.42828495984435 132.905 > 21 25 Ru 0.33333333333333 0.16666666666667 0.82553585010920 101.070 > 25 26 Ru 0.83333333333333 0.16666666666667 0.82553585010920 101.070 > 25 27 Ru 0.33333333333333 0.66666666666667 0.82553585010920 101.070 > 25 28 Ru 0.83333333333333 0.66666666666667 0.82553585010920 101.070 > 25 29 Ru 0.16666666666667 0.33333333333333 0.32553585010920 101.070 > 29 30 Ru 0.66666666666667 0.33333333333333 0.32553585010920 101.070 > 29 31 Ru 0.16666666666667 0.83333333333333 0.32553585010920 101.070 > 29 32 Ru 0.66666666666667 0.83333333333333 0.32553585010920 101.070 > 29 33 Ru 0.16666666666667 0.33333333333333 0.17446414989080 101.070 > 33 34 Ru 0.66666666666667 0.33333333333333 0.17446414989080 101.070 > 33 35 Ru 0.16666666666667 0.83333333333333 0.17446414989080 101.070 > 33 36 Ru 0.66666666666667 0.83333333333333 0.17446414989080 101.070 > 33 37 Ru 0.33333333333333 0.16666666666667 0.67446414989080 101.070 > 37 38 Ru 0.83333333333333 0.16666666666667 0.67446414989080 101.070 > 37 39 Ru 0.33333333333333 0.66666666666667 0.67446414989080 101.070 > 37 40 Ru 0.83333333333333 0.66666666666667 0.67446414989080 101.070 > 37 41 Cl 0.24560296739457 0.25439703260543 0.25000000000000 35.453 > 41 42 Cl 0.74560296739457 0.25439703260543 0.25000000000000 35.453 > 41 43 Cl 0.24560296739457 0.75439703260543 0.25000000000000 35.453 > 41 44 Cl 0.74560296739457 0.75439703260543 0.25000000000000 35.453 > 41 45 Cl 0.49120593478914 0.24560296739457 0.75000000000000 35.453 > 45 46 Cl 0.99120593478914 0.24560296739457 0.75000000000000 35.453 > 45 47 Cl 0.49120593478914 0.74560296739457 0.75000000000000 35.453 > 45 48 Cl 0.99120593478914 0.74560296739457 0.75000000000000 35.453 > 45 49 Cl 0.25439703260543 0.00879406521086 0.75000000000000 35.453 > 49 50 Cl 0.75439703260543 0.00879406521086 0.75000000000000 35.453 > 49 51 Cl 0.25439703260543 0.50879406521086 0.75000000000000 35.453 > 49 52 Cl 0.75439703260543 0.50879406521086 0.75000000000000 35.453 > 49 53 Cl 0.24560296739457 0.49120593478914 0.25000000000000 35.453 > 53 54 Cl 0.74560296739457 0.49120593478914 0.25000000000000 35.453 > 53 55 Cl 0.24560296739457 0.99120593478914 0.25000000000000 35.453 > 53 56 Cl 0.74560296739457 0.99120593478914 0.25000000000000 35.453 > 53 57 Cl 0.00879406521086 0.25439703260543 0.25000000000000 35.453 > 57 58 Cl 0.50879406521086 0.25439703260543 0.25000000000000 35.453 > 57 59 Cl 0.00879406521086 0.75439703260543 0.25000000000000 35.453 > 57 60 Cl 0.50879406521086 0.75439703260543 0.25000000000000 35.453 > 57 61 Cl 0.25439703260543 0.24560296739457 0.75000000000000 35.453 > 61 62 Cl 0.75439703260543 0.24560296739457 0.75000000000000 35.453 > 61 63 Cl 0.25439703260543 0.74560296739457 0.75000000000000 35.453 > 61 64 Cl 0.75439703260543 0.74560296739457 0.75000000000000 35.453 > 61 65 Cl 0.09069652277204 0.40930347722796 0.09692722753419 35.453 > 65 66 Cl 0.59069652277204 0.40930347722796 0.09692722753419 35.453 > 65 67 Cl 0.09069652277204 0.90930347722796 0.09692722753419 35.453 > 65 68 Cl 0.59069652277204 0.90930347722796 0.09692722753419 35.453 > 65 69 Cl 0.18139304554409 0.09069652277204 0.59692722753419 35.453 > 69 70 Cl 0.68139304554409 0.09069652277204 0.59692722753419 35.453 > 69 71 Cl 0.18139304554409 0.59069652277204 0.59692722753419 35.453 > 69 72 Cl 0.68139304554409 0.59069652277204 0.59692722753419 35.453 > 69 73 Cl 0.40930347722796 0.31860695445591 0.59692722753419 35.453 > 73 74 Cl 0.90930347722796 0.31860695445591 0.59692722753419 35.453 > 73 75 Cl 0.40930347722796 0.81860695445591 0.59692722753419 35.453 > 73 76 Cl 0.90930347722796 0.81860695445591 0.59692722753419 35.453 > 73 77 Cl 0.09069652277204 0.18139304554409 0.09692722753419 35.453 > 77 78 Cl 0.59069652277204 0.18139304554409 0.09692722753419 35.453 > 77 79 Cl 0.09069652277204 0.68139304554409 0.09692722753419 35.453 > 77 80 Cl 0.59069652277204 0.68139304554409 0.09692722753419 35.453 > 77 81 Cl 0.31860695445591 0.40930347722796 0.09692722753419 35.453 > 81 82 Cl 0.81860695445591 0.40930347722796 0.09692722753419 35.453 > 81 83 Cl 0.31860695445591 0.90930347722796 0.09692722753419 35.453 > 81 84 Cl 0.81860695445591 0.90930347722796 0.09692722753419 35.453 > 81 85 Cl 0.40930347722796 0.09069652277204 0.90307277246581 35.453 > 85 86 Cl 0.90930347722796 0.09069652277204 0.90307277246581 35.453 > 85 87 Cl 0.40930347722796 0.59069652277204 0.90307277246581 35.453 > 85 88 Cl 0.90930347722796 0.59069652277204 0.90307277246581 35.453 > 85 89 Cl 0.18139304554409 0.09069652277204 0.90307277246581 35.453 > 89 90 Cl 0.68139304554409 0.09069652277204 0.90307277246581 35.453 > 89 91 Cl 0.18139304554409 0.59069652277204 0.90307277246581 35.453 > 89 92 Cl 0.68139304554409 0.59069652277204 0.90307277246581 35.453 > 89 93 Cl 0.40930347722796 0.09069652277204 0.59692722753419 35.453 > 93 94 Cl 0.90930347722796 0.09069652277204 0.59692722753419 35.453 > 93 95 Cl 0.40930347722796 0.59069652277204 0.59692722753419 35.453 > 93 96 Cl 0.90930347722796 0.59069652277204 0.59692722753419 35.453 > 93 97 Cl 0.40930347722796 0.31860695445591 0.90307277246581 35.453 > 97 98 Cl 0.90930347722796 0.31860695445591 0.90307277246581 35.453 > 97 99 Cl 0.40930347722796 0.81860695445591 0.90307277246581 35.453 > 97 100 Cl 0.90930347722796 0.81860695445591 0.90307277246581 35.453 > 97 101 Cl 0.09069652277204 0.18139304554409 0.40307277246582 35.453 > 101 102 Cl 0.59069652277204 0.18139304554409 0.40307277246582 35.453 > 101 103 Cl 0.09069652277204 0.68139304554409 0.40307277246582 35.453 > 101 104 Cl 0.59069652277204 0.68139304554409 0.40307277246582 35.453 > 101 105 Cl 0.09069652277204 0.40930347722796 0.40307277246582 35.453 > 105 106 Cl 0.59069652277204 0.40930347722796 0.40307277246582 35.453 > 105 107 Cl 0.09069652277204 0.90930347722796 0.40307277246582 35.453 > 105 108 Cl 0.59069652277204 0.90930347722796 0.40307277246582 35.453 > 105 109 Cl 0.31860695445591 0.40930347722796 0.40307277246582 35.453 > 109 110 Cl 0.81860695445591 0.40930347722796 0.40307277246582 35.453 > 109 111 Cl 0.31860695445591 0.90930347722796 0.40307277246582 35.453 > 109 112 Cl 0.81860695445591 0.90930347722796 0.40307277246582 35.453 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7608534 -0.0000000 0.0000000 0.0000000 3.7608534 0.0000000 0.0000000 0.0000000 4.3236282 -------------------------- Born effective charges -------------------------- 1 Cs 1.4875742 -0.0000000 0.0000000 -0.0000000 1.4875742 0.0000000 0.0000000 0.0000000 0.7982035 2 Cs 1.4875742 -0.0000000 0.0000000 -0.0000000 1.4875742 0.0000000 0.0000000 0.0000000 0.7982035 3 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 4 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 5 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 6 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 7 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 8 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 9 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 10 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 11 Cl -0.8741014 0.4037637 0.0000000 0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 12 Cl -0.8741014 -0.4037637 0.0000000 -0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 13 Cl -0.1747621 0.0000000 0.0000000 -0.0000000 -1.1072145 0.0000000 0.0000000 0.0000000 -0.6623860 14 Cl -0.1747621 0.0000000 0.0000000 -0.0000000 -1.1072145 0.0000000 0.0000000 0.0000000 -0.6623860 15 Cl -0.8741014 -0.4037637 0.0000000 -0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 16 Cl -0.8741014 0.4037637 0.0000000 0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 17 Cl -0.9357738 0.2803937 -0.2550274 0.2803937 -0.6120031 0.1472401 -0.4163317 0.2403692 -0.9608105 18 Cl -0.9357738 -0.2803937 -0.2550274 -0.2803937 -0.6120031 -0.1472401 -0.4163317 -0.2403692 -0.9608105 19 Cl -0.4501177 0.0000000 -0.0000000 -0.0000000 -1.0976592 0.2944802 0.0000000 0.4807384 -0.9608105 20 Cl -0.4501177 0.0000000 0.0000000 -0.0000000 -1.0976592 -0.2944802 0.0000000 -0.4807384 -0.9608105 21 Cl -0.9357738 -0.2803937 0.2550274 -0.2803937 -0.6120031 0.1472401 0.4163317 0.2403692 -0.9608105 22 Cl -0.9357738 0.2803937 -0.2550274 0.2803937 -0.6120031 0.1472401 -0.4163317 0.2403692 -0.9608105 23 Cl -0.9357738 -0.2803937 0.2550274 -0.2803937 -0.6120031 0.1472401 0.4163317 0.2403692 -0.9608105 24 Cl -0.9357738 0.2803937 0.2550274 0.2803937 -0.6120031 -0.1472401 0.4163317 -0.2403692 -0.9608105 25 Cl -0.4501177 0.0000000 0.0000000 -0.0000000 -1.0976592 -0.2944802 0.0000000 -0.4807384 -0.9608105 26 Cl -0.4501177 0.0000000 -0.0000000 -0.0000000 -1.0976592 0.2944802 0.0000000 0.4807384 -0.9608105 27 Cl -0.9357738 0.2803937 0.2550274 0.2803937 -0.6120031 -0.1472401 0.4163317 -0.2403692 -0.9608105 28 Cl -0.9357738 -0.2803937 -0.2550274 -0.2803937 -0.6120031 -0.1472401 -0.4163317 -0.2403692 -0.9608105 ---------------------------------------------------------------------------- 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[ 9, 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[ 41, 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000005 (xyx) -0.00000005 (xyx) -0.00000005 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 10:17:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:17:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.183503179113926 0.000000000000000 0.000000000000000 b -3.591751589556963 6.221096241278937 0.000000000000000 c 0.000000000000000 0.000000000000000 17.460075180000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 2 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 3 Cs 0.66666666666667 0.33333333333333 0.07171504015565 132.905 4 Cs 0.33333333333333 0.66666666666667 0.57171504015565 132.905 5 Cs 0.33333333333333 0.66666666666667 0.92828495984435 132.905 6 Cs 0.66666666666667 0.33333333333333 0.42828495984435 132.905 7 Ru 0.66666666666667 0.33333333333333 0.82553585010920 101.070 8 Ru 0.33333333333333 0.66666666666667 0.32553585010920 101.070 9 Ru 0.33333333333333 0.66666666666667 0.17446414989080 101.070 10 Ru 0.66666666666667 0.33333333333333 0.67446414989080 101.070 11 Cl 0.49120593478914 0.50879406521086 0.25000000000000 35.453 12 Cl 0.98241186957828 0.49120593478914 0.75000000000000 35.453 13 Cl 0.50879406521086 0.01758813042172 0.75000000000000 35.453 14 Cl 0.49120593478914 0.98241186957828 0.25000000000000 35.453 15 Cl 0.01758813042172 0.50879406521086 0.25000000000000 35.453 16 Cl 0.50879406521086 0.49120593478914 0.75000000000000 35.453 17 Cl 0.18139304554409 0.81860695445591 0.09692722753419 35.453 18 Cl 0.36278609108818 0.18139304554409 0.59692722753419 35.453 19 Cl 0.81860695445591 0.63721390891182 0.59692722753419 35.453 20 Cl 0.18139304554409 0.36278609108818 0.09692722753419 35.453 21 Cl 0.63721390891182 0.81860695445591 0.09692722753419 35.453 22 Cl 0.81860695445591 0.18139304554409 0.90307277246581 35.453 23 Cl 0.36278609108818 0.18139304554409 0.90307277246581 35.453 24 Cl 0.81860695445591 0.18139304554409 0.59692722753419 35.453 25 Cl 0.81860695445591 0.63721390891182 0.90307277246581 35.453 26 Cl 0.18139304554409 0.36278609108818 0.40307277246582 35.453 27 Cl 0.18139304554409 0.81860695445591 0.40307277246582 35.453 28 Cl 0.63721390891182 0.81860695445591 0.40307277246582 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.367006358227853 0.000000000000000 0.000000000000000 b -7.183503179113926 12.442192482557873 0.000000000000000 c 0.000000000000000 0.000000000000000 17.460075180000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 5 6 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 5 7 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 5 8 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 5 9 Cs 0.33333333333333 0.16666666666667 0.07171504015565 132.905 > 9 10 Cs 0.83333333333333 0.16666666666667 0.07171504015565 132.905 > 9 11 Cs 0.33333333333333 0.66666666666667 0.07171504015565 132.905 > 9 12 Cs 0.83333333333333 0.66666666666667 0.07171504015565 132.905 > 9 13 Cs 0.16666666666667 0.33333333333333 0.57171504015565 132.905 > 13 14 Cs 0.66666666666667 0.33333333333333 0.57171504015565 132.905 > 13 15 Cs 0.16666666666667 0.83333333333333 0.57171504015565 132.905 > 13 16 Cs 0.66666666666667 0.83333333333333 0.57171504015565 132.905 > 13 17 Cs 0.16666666666667 0.33333333333333 0.92828495984435 132.905 > 17 18 Cs 0.66666666666667 0.33333333333333 0.92828495984435 132.905 > 17 19 Cs 0.16666666666667 0.83333333333333 0.92828495984435 132.905 > 17 20 Cs 0.66666666666667 0.83333333333333 0.92828495984435 132.905 > 17 21 Cs 0.33333333333333 0.16666666666667 0.42828495984435 132.905 > 21 22 Cs 0.83333333333333 0.16666666666667 0.42828495984435 132.905 > 21 23 Cs 0.33333333333333 0.66666666666667 0.42828495984435 132.905 > 21 24 Cs 0.83333333333333 0.66666666666667 0.42828495984435 132.905 > 21 25 Ru 0.33333333333333 0.16666666666667 0.82553585010920 101.070 > 25 26 Ru 0.83333333333333 0.16666666666667 0.82553585010920 101.070 > 25 27 Ru 0.33333333333333 0.66666666666667 0.82553585010920 101.070 > 25 28 Ru 0.83333333333333 0.66666666666667 0.82553585010920 101.070 > 25 29 Ru 0.16666666666667 0.33333333333333 0.32553585010920 101.070 > 29 30 Ru 0.66666666666667 0.33333333333333 0.32553585010920 101.070 > 29 31 Ru 0.16666666666667 0.83333333333333 0.32553585010920 101.070 > 29 32 Ru 0.66666666666667 0.83333333333333 0.32553585010920 101.070 > 29 33 Ru 0.16666666666667 0.33333333333333 0.17446414989080 101.070 > 33 34 Ru 0.66666666666667 0.33333333333333 0.17446414989080 101.070 > 33 35 Ru 0.16666666666667 0.83333333333333 0.17446414989080 101.070 > 33 36 Ru 0.66666666666667 0.83333333333333 0.17446414989080 101.070 > 33 37 Ru 0.33333333333333 0.16666666666667 0.67446414989080 101.070 > 37 38 Ru 0.83333333333333 0.16666666666667 0.67446414989080 101.070 > 37 39 Ru 0.33333333333333 0.66666666666667 0.67446414989080 101.070 > 37 40 Ru 0.83333333333333 0.66666666666667 0.67446414989080 101.070 > 37 41 Cl 0.24560296739457 0.25439703260543 0.25000000000000 35.453 > 41 42 Cl 0.74560296739457 0.25439703260543 0.25000000000000 35.453 > 41 43 Cl 0.24560296739457 0.75439703260543 0.25000000000000 35.453 > 41 44 Cl 0.74560296739457 0.75439703260543 0.25000000000000 35.453 > 41 45 Cl 0.49120593478914 0.24560296739457 0.75000000000000 35.453 > 45 46 Cl 0.99120593478914 0.24560296739457 0.75000000000000 35.453 > 45 47 Cl 0.49120593478914 0.74560296739457 0.75000000000000 35.453 > 45 48 Cl 0.99120593478914 0.74560296739457 0.75000000000000 35.453 > 45 49 Cl 0.25439703260543 0.00879406521086 0.75000000000000 35.453 > 49 50 Cl 0.75439703260543 0.00879406521086 0.75000000000000 35.453 > 49 51 Cl 0.25439703260543 0.50879406521086 0.75000000000000 35.453 > 49 52 Cl 0.75439703260543 0.50879406521086 0.75000000000000 35.453 > 49 53 Cl 0.24560296739457 0.49120593478914 0.25000000000000 35.453 > 53 54 Cl 0.74560296739457 0.49120593478914 0.25000000000000 35.453 > 53 55 Cl 0.24560296739457 0.99120593478914 0.25000000000000 35.453 > 53 56 Cl 0.74560296739457 0.99120593478914 0.25000000000000 35.453 > 53 57 Cl 0.00879406521086 0.25439703260543 0.25000000000000 35.453 > 57 58 Cl 0.50879406521086 0.25439703260543 0.25000000000000 35.453 > 57 59 Cl 0.00879406521086 0.75439703260543 0.25000000000000 35.453 > 57 60 Cl 0.50879406521086 0.75439703260543 0.25000000000000 35.453 > 57 61 Cl 0.25439703260543 0.24560296739457 0.75000000000000 35.453 > 61 62 Cl 0.75439703260543 0.24560296739457 0.75000000000000 35.453 > 61 63 Cl 0.25439703260543 0.74560296739457 0.75000000000000 35.453 > 61 64 Cl 0.75439703260543 0.74560296739457 0.75000000000000 35.453 > 61 65 Cl 0.09069652277204 0.40930347722796 0.09692722753419 35.453 > 65 66 Cl 0.59069652277204 0.40930347722796 0.09692722753419 35.453 > 65 67 Cl 0.09069652277204 0.90930347722796 0.09692722753419 35.453 > 65 68 Cl 0.59069652277204 0.90930347722796 0.09692722753419 35.453 > 65 69 Cl 0.18139304554409 0.09069652277204 0.59692722753419 35.453 > 69 70 Cl 0.68139304554409 0.09069652277204 0.59692722753419 35.453 > 69 71 Cl 0.18139304554409 0.59069652277204 0.59692722753419 35.453 > 69 72 Cl 0.68139304554409 0.59069652277204 0.59692722753419 35.453 > 69 73 Cl 0.40930347722796 0.31860695445591 0.59692722753419 35.453 > 73 74 Cl 0.90930347722796 0.31860695445591 0.59692722753419 35.453 > 73 75 Cl 0.40930347722796 0.81860695445591 0.59692722753419 35.453 > 73 76 Cl 0.90930347722796 0.81860695445591 0.59692722753419 35.453 > 73 77 Cl 0.09069652277204 0.18139304554409 0.09692722753419 35.453 > 77 78 Cl 0.59069652277204 0.18139304554409 0.09692722753419 35.453 > 77 79 Cl 0.09069652277204 0.68139304554409 0.09692722753419 35.453 > 77 80 Cl 0.59069652277204 0.68139304554409 0.09692722753419 35.453 > 77 81 Cl 0.31860695445591 0.40930347722796 0.09692722753419 35.453 > 81 82 Cl 0.81860695445591 0.40930347722796 0.09692722753419 35.453 > 81 83 Cl 0.31860695445591 0.90930347722796 0.09692722753419 35.453 > 81 84 Cl 0.81860695445591 0.90930347722796 0.09692722753419 35.453 > 81 85 Cl 0.40930347722796 0.09069652277204 0.90307277246581 35.453 > 85 86 Cl 0.90930347722796 0.09069652277204 0.90307277246581 35.453 > 85 87 Cl 0.40930347722796 0.59069652277204 0.90307277246581 35.453 > 85 88 Cl 0.90930347722796 0.59069652277204 0.90307277246581 35.453 > 85 89 Cl 0.18139304554409 0.09069652277204 0.90307277246581 35.453 > 89 90 Cl 0.68139304554409 0.09069652277204 0.90307277246581 35.453 > 89 91 Cl 0.18139304554409 0.59069652277204 0.90307277246581 35.453 > 89 92 Cl 0.68139304554409 0.59069652277204 0.90307277246581 35.453 > 89 93 Cl 0.40930347722796 0.09069652277204 0.59692722753419 35.453 > 93 94 Cl 0.90930347722796 0.09069652277204 0.59692722753419 35.453 > 93 95 Cl 0.40930347722796 0.59069652277204 0.59692722753419 35.453 > 93 96 Cl 0.90930347722796 0.59069652277204 0.59692722753419 35.453 > 93 97 Cl 0.40930347722796 0.31860695445591 0.90307277246581 35.453 > 97 98 Cl 0.90930347722796 0.31860695445591 0.90307277246581 35.453 > 97 99 Cl 0.40930347722796 0.81860695445591 0.90307277246581 35.453 > 97 100 Cl 0.90930347722796 0.81860695445591 0.90307277246581 35.453 > 97 101 Cl 0.09069652277204 0.18139304554409 0.40307277246582 35.453 > 101 102 Cl 0.59069652277204 0.18139304554409 0.40307277246582 35.453 > 101 103 Cl 0.09069652277204 0.68139304554409 0.40307277246582 35.453 > 101 104 Cl 0.59069652277204 0.68139304554409 0.40307277246582 35.453 > 101 105 Cl 0.09069652277204 0.40930347722796 0.40307277246582 35.453 > 105 106 Cl 0.59069652277204 0.40930347722796 0.40307277246582 35.453 > 105 107 Cl 0.09069652277204 0.90930347722796 0.40307277246582 35.453 > 105 108 Cl 0.59069652277204 0.90930347722796 0.40307277246582 35.453 > 105 109 Cl 0.31860695445591 0.40930347722796 0.40307277246582 35.453 > 109 110 Cl 0.81860695445591 0.40930347722796 0.40307277246582 35.453 > 109 111 Cl 0.31860695445591 0.90930347722796 0.40307277246582 35.453 > 109 112 Cl 0.81860695445591 0.90930347722796 0.40307277246582 35.453 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7608534 -0.0000000 0.0000000 0.0000000 3.7608534 0.0000000 0.0000000 0.0000000 4.3236282 -------------------------- Born effective charges -------------------------- 1 Cs 1.4875742 -0.0000000 0.0000000 -0.0000000 1.4875742 0.0000000 0.0000000 0.0000000 0.7982035 2 Cs 1.4875742 -0.0000000 0.0000000 -0.0000000 1.4875742 0.0000000 0.0000000 0.0000000 0.7982035 3 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 4 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 5 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 6 Cs 1.3239995 -0.0000000 0.0000000 -0.0000000 1.3239995 0.0000000 0.0000000 0.0000000 1.6321231 7 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 8 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 9 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 10 Ru 1.2153612 -0.0000000 0.0000000 -0.0000000 1.2153612 0.0000000 0.0000000 0.0000000 1.8447857 11 Cl -0.8741014 0.4037637 0.0000000 0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 12 Cl -0.8741014 -0.4037637 0.0000000 -0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 13 Cl -0.1747621 0.0000000 0.0000000 -0.0000000 -1.1072145 0.0000000 0.0000000 0.0000000 -0.6623860 14 Cl -0.1747621 0.0000000 0.0000000 -0.0000000 -1.1072145 0.0000000 0.0000000 0.0000000 -0.6623860 15 Cl -0.8741014 -0.4037637 0.0000000 -0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 16 Cl -0.8741014 0.4037637 0.0000000 0.4037637 -0.4078752 0.0000000 0.0000000 0.0000000 -0.6623860 17 Cl -0.9357738 0.2803937 -0.2550274 0.2803937 -0.6120031 0.1472401 -0.4163317 0.2403692 -0.9608105 18 Cl -0.9357738 -0.2803937 -0.2550274 -0.2803937 -0.6120031 -0.1472401 -0.4163317 -0.2403692 -0.9608105 19 Cl -0.4501177 0.0000000 -0.0000000 -0.0000000 -1.0976592 0.2944802 0.0000000 0.4807384 -0.9608105 20 Cl -0.4501177 0.0000000 0.0000000 -0.0000000 -1.0976592 -0.2944802 0.0000000 -0.4807384 -0.9608105 21 Cl -0.9357738 -0.2803937 0.2550274 -0.2803937 -0.6120031 0.1472401 0.4163317 0.2403692 -0.9608105 22 Cl -0.9357738 0.2803937 -0.2550274 0.2803937 -0.6120031 0.1472401 -0.4163317 0.2403692 -0.9608105 23 Cl -0.9357738 -0.2803937 0.2550274 -0.2803937 -0.6120031 0.1472401 0.4163317 0.2403692 -0.9608105 24 Cl -0.9357738 0.2803937 0.2550274 0.2803937 -0.6120031 -0.1472401 0.4163317 -0.2403692 -0.9608105 25 Cl -0.4501177 0.0000000 0.0000000 -0.0000000 -1.0976592 -0.2944802 0.0000000 -0.4807384 -0.9608105 26 Cl -0.4501177 0.0000000 -0.0000000 -0.0000000 -1.0976592 0.2944802 0.0000000 0.4807384 -0.9608105 27 Cl -0.9357738 0.2803937 0.2550274 0.2803937 -0.6120031 -0.1472401 0.4163317 -0.2403692 -0.9608105 28 Cl -0.9357738 -0.2803937 -0.2550274 -0.2803937 -0.6120031 -0.1472401 -0.4163317 -0.2403692 -0.9608105 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (xyx) -0.00000005 (xyx) -0.00000005 (xxy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 8 8 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.623 ( 0.000 0.000 0.000) 0.000 0.623 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 7.394 ( 0.000 0.000 0.000) 0.000 7.394 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.904 ( 0.000 0.000 0.000) 0.000 7.967 ( 0.000 0.000 0.000) 0.000 8.651 ( 0.000 0.000 0.000) 0.000 8.651 ( 0.000 0.000 0.000) 0.000 8.667 ( 0.000 0.000 0.000) 0.000 8.667 ( 0.000 0.000 0.000) 0.000 9.398 ( 0.000 0.000 0.000) 0.000 9.402 ( 0.000 0.000 0.000) 0.000 9.402 ( 0.000 0.000 0.000) 0.000 9.412 ( 0.000 0.000 0.000) 0.000 9.506 ( 0.000 0.000 0.000) 0.000 9.506 ( 0.000 0.000 0.000) 0.000 9.638 ( 0.000 0.000 0.000) 0.000 9.973 ( 0.000 0.000 0.000) 0.000 10.001 ( 0.000 0.000 0.000) 0.000 10.001 ( 0.000 0.000 0.000) 0.000 10.087 ( 0.000 0.000 0.000) 0.000 10.087 ( 0.000 0.000 0.000) 0.000 10.401 ( 0.000 0.000 0.000) 0.000 10.421 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 10.573 6.104 0.000) 12.209 0.283 ( 11.941 6.894 0.000) 13.788 0.490 ( 20.474 11.821 0.000) 23.641 0.686 ( 5.055 2.919 0.000) 5.838 0.739 ( 1.700 0.982 0.000) 1.963 0.757 ( 2.804 1.619 0.000) 3.237 0.789 ( 12.247 7.071 0.000) 14.142 1.057 ( 2.870 1.657 0.000) 3.315 1.275 ( 1.566 0.904 0.000) 1.808 1.287 ( 2.485 1.435 0.000) 2.870 1.292 ( -0.769 -0.444 0.000) 0.888 1.340 ( -0.026 -0.015 0.000) 0.030 1.361 ( -0.311 -0.179 0.000) 0.359 1.405 ( 2.455 1.417 0.000) 2.834 1.637 ( -0.718 -0.415 0.000) 0.830 1.663 ( -2.884 -1.665 0.000) 3.330 1.703 ( -1.038 -0.600 0.000) 1.199 1.717 ( -3.483 -2.011 0.000) 4.021 1.736 ( -1.829 -1.056 0.000) 2.112 1.756 ( -2.261 -1.305 0.000) 2.611 1.861 ( 0.124 0.071 0.000) 0.143 1.884 ( 0.119 0.069 0.000) 0.137 1.887 ( 4.094 2.364 0.000) 4.727 1.946 ( -3.190 -1.842 0.000) 3.683 1.961 ( 4.242 2.449 0.000) 4.898 1.984 ( 4.170 2.407 0.000) 4.815 2.024 ( 4.226 2.440 0.000) 4.880 2.058 ( -0.632 -0.365 0.000) 0.730 2.116 ( 3.356 1.938 0.000) 3.875 2.144 ( -1.458 -0.842 0.000) 1.684 3.046 ( 0.342 0.198 0.000) 0.395 3.067 ( 1.966 1.135 0.000) 2.270 3.120 ( -0.173 -0.100 0.000) 0.200 3.224 ( 0.526 0.304 0.000) 0.607 3.332 ( 1.306 0.754 0.000) 1.508 3.346 ( 1.151 0.664 0.000) 1.329 4.196 ( -1.312 -0.758 0.000) 1.515 4.209 ( -2.782 -1.606 0.000) 3.212 4.226 ( -0.366 -0.212 0.000) 0.423 4.237 ( 0.511 0.295 0.000) 0.590 4.253 ( -0.122 -0.071 0.000) 0.141 4.260 ( 0.488 0.282 0.000) 0.564 4.749 ( -0.525 -0.303 0.000) 0.606 4.770 ( 1.143 0.660 0.000) 1.319 4.776 ( -0.496 -0.287 0.000) 0.573 4.795 ( 0.986 0.569 0.000) 1.138 4.943 ( 0.760 0.439 0.000) 0.877 4.945 ( 0.739 0.427 0.000) 0.853 5.302 ( -0.401 -0.232 0.000) 0.463 5.305 ( -0.354 -0.205 0.000) 0.409 5.313 ( 0.431 0.249 0.000) 0.498 5.318 ( 0.475 0.274 0.000) 0.548 5.338 ( -0.765 -0.442 0.000) 0.883 5.347 ( -0.287 -0.166 0.000) 0.332 5.354 ( -0.030 -0.018 0.000) 0.035 5.355 ( -0.506 -0.292 0.000) 0.584 5.361 ( 0.504 0.291 0.000) 0.582 5.377 ( 1.085 0.627 0.000) 1.253 5.894 ( -0.864 -0.499 0.000) 0.998 5.943 ( -1.078 -0.622 0.000) 1.245 7.393 ( -0.050 -0.029 0.000) 0.058 7.396 ( 0.178 0.103 0.000) 0.206 7.398 ( -0.031 -0.018 0.000) 0.036 7.404 ( 0.411 0.238 0.000) 0.475 7.896 ( -0.617 -0.356 0.000) 0.712 7.953 ( -1.132 -0.654 0.000) 1.307 8.649 ( -0.130 -0.075 0.000) 0.150 8.660 ( 0.732 0.422 0.000) 0.845 8.669 ( 0.134 0.077 0.000) 0.155 8.690 ( 1.216 0.702 0.000) 1.404 9.379 ( -1.530 -0.883 0.000) 1.766 9.389 ( -1.807 -1.043 0.000) 2.087 9.397 ( -0.434 -0.251 0.000) 0.501 9.407 ( 0.364 0.210 0.000) 0.420 9.498 ( -0.672 -0.388 0.000) 0.775 9.514 ( 0.572 0.330 0.000) 0.660 9.624 ( -1.139 -0.657 0.000) 1.315 9.931 ( -3.336 -1.926 0.000) 3.852 9.998 ( -0.278 -0.161 0.000) 0.322 10.035 ( 2.612 1.508 0.000) 3.016 10.080 ( -0.598 -0.345 0.000) 0.690 10.338 ( -0.313 -0.181 0.000) 0.362 10.381 ( -1.618 -0.934 0.000) 1.868 10.398 ( -1.572 -0.908 0.000) 1.815 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 9.561 5.520 0.000) 11.040 0.547 ( 10.609 6.125 0.000) 12.250 0.815 ( 4.965 2.867 0.000) 5.734 0.832 ( 6.947 4.011 0.000) 8.022 0.838 ( 3.783 2.184 0.000) 4.368 0.933 ( 17.220 9.942 0.000) 19.884 1.099 ( 13.068 7.545 0.000) 15.090 1.123 ( 2.193 1.266 0.000) 2.532 1.256 ( -2.411 -1.392 0.000) 2.784 1.320 ( 2.092 1.208 0.000) 2.415 1.339 ( -1.722 -0.994 0.000) 1.989 1.349 ( 2.248 1.298 0.000) 2.596 1.355 ( 1.256 0.725 0.000) 1.451 1.465 ( 2.632 1.520 0.000) 3.039 1.582 ( -5.667 -3.272 0.000) 6.544 1.599 ( -1.235 -0.713 0.000) 1.426 1.646 ( 0.114 0.066 0.000) 0.132 1.707 ( -0.755 -0.436 0.000) 0.872 1.728 ( 0.065 0.037 0.000) 0.075 1.736 ( 1.144 0.661 0.000) 1.321 1.843 ( -3.057 -1.765 0.000) 3.530 1.866 ( 0.336 0.194 0.000) 0.388 1.899 ( -0.520 -0.300 0.000) 0.600 1.952 ( 1.287 0.743 0.000) 1.486 2.038 ( -1.071 -0.618 0.000) 1.236 2.061 ( 4.096 2.365 0.000) 4.730 2.080 ( 3.797 2.192 0.000) 4.384 2.091 ( -3.113 -1.797 0.000) 3.594 2.128 ( 4.368 2.522 0.000) 5.043 2.194 ( 3.036 1.753 0.000) 3.505 3.057 ( 0.541 0.312 0.000) 0.625 3.114 ( -0.336 -0.194 0.000) 0.389 3.124 ( 2.693 1.555 0.000) 3.109 3.239 ( 0.728 0.420 0.000) 0.840 3.371 ( 1.859 1.073 0.000) 2.147 3.380 ( 1.650 0.953 0.000) 1.906 4.137 ( -2.905 -1.677 0.000) 3.354 4.160 ( -1.731 -0.999 0.000) 1.999 4.215 ( -0.505 -0.292 0.000) 0.583 4.249 ( -0.243 -0.141 0.000) 0.281 4.252 ( 0.750 0.433 0.000) 0.866 4.275 ( 0.664 0.383 0.000) 0.766 4.735 ( -0.695 -0.401 0.000) 0.803 4.763 ( -0.620 -0.358 0.000) 0.716 4.804 ( 1.602 0.925 0.000) 1.850 4.823 ( 1.264 0.730 0.000) 1.460 4.965 ( 1.041 0.601 0.000) 1.202 4.966 ( 0.998 0.576 0.000) 1.152 5.290 ( -0.608 -0.351 0.000) 0.702 5.295 ( -0.537 -0.310 0.000) 0.620 5.318 ( -0.909 -0.525 0.000) 1.049 5.325 ( 0.597 0.345 0.000) 0.689 5.332 ( 0.669 0.386 0.000) 0.773 5.337 ( -0.890 -0.514 0.000) 1.028 5.340 ( -0.269 -0.155 0.000) 0.310 5.351 ( -0.188 -0.109 0.000) 0.217 5.380 ( 1.014 0.586 0.000) 1.171 5.405 ( 1.242 0.717 0.000) 1.435 5.869 ( -1.212 -0.700 0.000) 1.399 5.910 ( -1.661 -0.959 0.000) 1.918 7.392 ( -0.046 -0.026 0.000) 0.053 7.397 ( -0.073 -0.042 0.000) 0.084 7.402 ( 0.344 0.199 0.000) 0.397 7.413 ( 0.332 0.192 0.000) 0.384 7.878 ( -0.899 -0.519 0.000) 1.038 7.919 ( -1.657 -0.957 0.000) 1.914 8.647 ( -0.078 -0.045 0.000) 0.089 8.671 ( 0.072 0.041 0.000) 0.083 8.685 ( 1.327 0.766 0.000) 1.532 8.726 ( 1.800 1.039 0.000) 2.078 9.333 ( -2.301 -1.328 0.000) 2.657 9.338 ( -2.379 -1.373 0.000) 2.747 9.385 ( -0.531 -0.306 0.000) 0.613 9.419 ( 0.681 0.393 0.000) 0.787 9.477 ( -1.036 -0.598 0.000) 1.196 9.524 ( -0.001 -0.001 0.000) 0.001 9.595 ( -1.039 -0.600 0.000) 1.199 9.837 ( -4.281 -2.472 0.000) 4.944 9.991 ( -0.264 -0.153 0.000) 0.305 10.061 ( -0.967 -0.558 0.000) 1.117 10.104 ( 2.995 1.729 0.000) 3.459 10.304 ( -2.508 -1.448 0.000) 2.895 10.332 ( -2.356 -1.360 0.000) 2.720 10.378 ( -0.035 -0.020 0.000) 0.041 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 7.087 4.092 0.000) 8.184 0.763 ( 7.670 4.428 0.000) 8.857 0.916 ( 2.615 1.510 0.000) 3.020 0.958 ( 6.777 3.912 0.000) 7.825 0.984 ( 5.556 3.208 0.000) 6.416 1.141 ( -0.750 -0.433 0.000) 0.866 1.188 ( -2.819 -1.627 0.000) 3.255 1.255 ( 9.231 5.330 0.000) 10.659 1.282 ( -3.121 -1.802 0.000) 3.604 1.329 ( 5.356 3.092 0.000) 6.184 1.358 ( -2.169 -1.252 0.000) 2.504 1.362 ( 1.357 0.783 0.000) 1.567 1.413 ( 4.415 2.549 0.000) 5.098 1.469 ( -3.208 -1.852 0.000) 3.705 1.526 ( 2.796 1.614 0.000) 3.228 1.596 ( 1.127 0.650 0.000) 1.301 1.660 ( 1.225 0.707 0.000) 1.414 1.701 ( 0.081 0.047 0.000) 0.093 1.728 ( -1.348 -0.778 0.000) 1.556 1.743 ( 0.865 0.500 0.000) 0.999 1.821 ( 0.844 0.487 0.000) 0.975 1.876 ( 0.504 0.291 0.000) 0.582 1.893 ( -0.095 -0.055 0.000) 0.109 1.942 ( -2.151 -1.242 0.000) 2.484 2.005 ( -3.863 -2.230 0.000) 4.460 2.012 ( -1.020 -0.589 0.000) 1.177 2.140 ( 2.519 1.454 0.000) 2.909 2.150 ( 2.089 1.206 0.000) 2.412 2.214 ( 2.860 1.651 0.000) 3.302 2.247 ( 1.425 0.823 0.000) 1.646 3.070 ( 0.521 0.301 0.000) 0.602 3.105 ( -0.396 -0.229 0.000) 0.458 3.180 ( 1.970 1.137 0.000) 2.274 3.253 ( 0.384 0.222 0.000) 0.444 3.410 ( 1.333 0.770 0.000) 1.539 3.415 ( 1.182 0.682 0.000) 1.364 4.085 ( -1.471 -0.849 0.000) 1.698 4.124 ( -1.210 -0.699 0.000) 1.398 4.205 ( -0.361 -0.208 0.000) 0.417 4.243 ( -0.216 -0.124 0.000) 0.249 4.268 ( 0.552 0.319 0.000) 0.637 4.288 ( 0.455 0.262 0.000) 0.525 4.720 ( -0.474 -0.274 0.000) 0.547 4.750 ( -0.408 -0.236 0.000) 0.472 4.837 ( 1.152 0.665 0.000) 1.330 4.848 ( 0.804 0.464 0.000) 0.929 4.987 ( 0.723 0.418 0.000) 0.835 4.987 ( 0.720 0.415 0.000) 0.831 5.277 ( -0.466 -0.269 0.000) 0.538 5.283 ( -0.415 -0.239 0.000) 0.479 5.300 ( -0.621 -0.358 0.000) 0.717 5.318 ( -0.676 -0.390 0.000) 0.781 5.335 ( -0.135 -0.078 0.000) 0.156 5.338 ( 0.427 0.246 0.000) 0.493 5.346 ( 0.486 0.281 0.000) 0.562 5.346 ( -0.194 -0.112 0.000) 0.224 5.402 ( 0.796 0.460 0.000) 0.919 5.430 ( 0.812 0.469 0.000) 0.937 5.844 ( -0.796 -0.459 0.000) 0.919 5.873 ( -1.345 -0.776 0.000) 1.553 7.392 ( 0.008 0.005 0.000) 0.009 7.395 ( -0.093 -0.054 0.000) 0.108 7.411 ( 0.333 0.192 0.000) 0.384 7.418 ( 0.095 0.055 0.000) 0.109 7.859 ( -0.623 -0.360 0.000) 0.720 7.884 ( -1.258 -0.726 0.000) 1.452 8.646 ( -0.007 -0.004 0.000) 0.008 8.672 ( -0.006 -0.004 0.000) 0.007 8.716 ( 1.233 0.712 0.000) 1.424 8.765 ( 1.328 0.767 0.000) 1.534 9.284 ( -1.666 -0.962 0.000) 1.924 9.288 ( -1.783 -1.029 0.000) 2.059 9.375 ( -0.289 -0.167 0.000) 0.334 9.438 ( 0.946 0.546 0.000) 1.092 9.455 ( -0.821 -0.474 0.000) 0.948 9.505 ( -1.419 -0.819 0.000) 1.638 9.589 ( 0.356 0.205 0.000) 0.411 9.750 ( -2.989 -1.726 0.000) 3.451 9.988 ( -0.004 -0.003 0.000) 0.005 10.038 ( -0.861 -0.497 0.000) 0.994 10.162 ( 1.851 1.069 0.000) 2.138 10.245 ( -2.201 -1.270 0.000) 2.541 10.284 ( -1.549 -0.894 0.000) 1.788 10.382 ( 0.229 0.132 0.000) 0.264 ======================= Grid point 4 (5/20) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.000 -0.000 0.000) 0.000 0.867 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.650 ( -0.000 -0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.173 ( -0.000 -0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.275 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 0.000) 0.000 5.344 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 0.000) 0.000 5.855 ( 0.000 0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 7.393 ( -0.000 -0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 7.868 ( 0.000 0.000 0.000) 0.000 8.646 ( 0.000 0.000 0.000) 0.000 8.672 ( 0.000 0.000 0.000) 0.000 8.732 ( 0.000 0.000 0.000) 0.000 8.781 ( 0.000 0.000 0.000) 0.000 9.264 ( -0.000 -0.000 0.000) 0.000 9.265 ( 0.000 0.000 0.000) 0.000 9.372 ( 0.000 0.000 0.000) 0.000 9.444 ( 0.000 0.000 0.000) 0.000 9.457 ( 0.000 0.000 0.000) 0.000 9.479 ( -0.000 -0.000 0.000) 0.000 9.596 ( 0.000 0.000 0.000) 0.000 9.712 ( 0.000 0.000 0.000) 0.000 9.989 ( -0.000 -0.000 0.000) 0.000 10.027 ( 0.000 0.000 0.000) 0.000 10.187 ( -0.000 -0.000 0.000) 0.000 10.215 ( 0.000 0.000 0.000) 0.000 10.266 ( 0.000 0.000 0.000) 0.000 10.385 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/20) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 6.558 11.359 0.000) 13.116 0.480 ( 6.477 11.219 0.000) 12.955 0.781 ( 2.106 3.647 0.000) 4.211 0.790 ( 6.317 10.941 0.000) 12.633 0.821 ( 8.210 14.219 0.000) 16.419 0.821 ( 2.498 4.327 0.000) 4.996 1.006 ( 7.482 12.958 0.000) 14.963 1.106 ( 1.485 2.572 0.000) 2.969 1.300 ( 0.326 0.564 0.000) 0.652 1.313 ( -0.562 -0.973 0.000) 1.124 1.313 ( 1.463 2.534 0.000) 2.926 1.330 ( 1.441 2.495 0.000) 2.881 1.374 ( -0.425 -0.736 0.000) 0.850 1.430 ( 1.079 1.869 0.000) 2.158 1.618 ( -0.956 -1.655 0.000) 1.911 1.620 ( -3.259 -5.645 0.000) 6.518 1.623 ( -0.820 -1.420 0.000) 1.640 1.719 ( 0.183 0.318 0.000) 0.367 1.726 ( 0.123 0.213 0.000) 0.246 1.739 ( 0.084 0.146 0.000) 0.169 1.830 ( -1.577 -2.731 0.000) 3.154 1.887 ( -0.089 -0.154 0.000) 0.178 1.927 ( 0.213 0.369 0.000) 0.426 1.935 ( 0.980 1.698 0.000) 1.961 2.037 ( 2.583 4.474 0.000) 5.166 2.040 ( -0.109 -0.189 0.000) 0.218 2.052 ( 1.872 3.243 0.000) 3.745 2.103 ( 2.239 3.879 0.000) 4.479 2.110 ( -1.211 -2.097 0.000) 2.422 2.167 ( 1.580 2.736 0.000) 3.159 3.056 ( 0.415 0.719 0.000) 0.831 3.103 ( 1.209 2.095 0.000) 2.419 3.120 ( 0.157 0.271 0.000) 0.313 3.232 ( 0.275 0.476 0.000) 0.550 3.360 ( 1.053 1.823 0.000) 2.105 3.370 ( 0.933 1.617 0.000) 1.867 4.157 ( -1.789 -3.099 0.000) 3.579 4.169 ( -1.019 -1.765 0.000) 2.038 4.222 ( -0.140 -0.242 0.000) 0.280 4.237 ( -0.091 -0.158 0.000) 0.183 4.262 ( 0.424 0.734 0.000) 0.847 4.266 ( 0.202 0.350 0.000) 0.404 4.744 ( -0.177 -0.307 0.000) 0.354 4.769 ( -0.138 -0.239 0.000) 0.276 4.795 ( 0.734 1.271 0.000) 1.468 4.807 ( 0.491 0.850 0.000) 0.981 4.959 ( 0.597 1.033 0.000) 1.193 4.960 ( 0.576 0.998 0.000) 1.152 5.297 ( -0.211 -0.365 0.000) 0.422 5.298 ( -0.256 -0.443 0.000) 0.512 5.321 ( 0.267 0.462 0.000) 0.534 5.324 ( -0.534 -0.925 0.000) 1.068 5.326 ( 0.291 0.504 0.000) 0.582 5.342 ( -0.499 -0.864 0.000) 0.997 5.345 ( -0.134 -0.232 0.000) 0.268 5.349 ( -0.024 -0.042 0.000) 0.049 5.378 ( 0.561 0.971 0.000) 1.122 5.395 ( 0.636 1.101 0.000) 1.272 5.876 ( -0.702 -1.217 0.000) 1.405 5.920 ( -0.924 -1.600 0.000) 1.848 7.393 ( -0.019 -0.033 0.000) 0.038 7.397 ( -0.002 -0.004 0.000) 0.004 7.401 ( 0.153 0.265 0.000) 0.306 7.410 ( 0.187 0.324 0.000) 0.374 7.883 ( -0.507 -0.878 0.000) 1.014 7.929 ( -0.930 -1.610 0.000) 1.859 8.649 ( -0.020 -0.034 0.000) 0.039 8.666 ( 0.149 0.258 0.000) 0.298 8.683 ( 0.606 1.050 0.000) 1.212 8.711 ( 0.909 1.574 0.000) 1.817 9.347 ( -1.270 -2.200 0.000) 2.540 9.352 ( -1.393 -2.413 0.000) 2.786 9.391 ( -0.179 -0.311 0.000) 0.359 9.411 ( 0.128 0.222 0.000) 0.256 9.486 ( -0.448 -0.777 0.000) 0.897 9.524 ( 0.339 0.587 0.000) 0.678 9.600 ( -0.896 -1.552 0.000) 1.792 9.864 ( -2.512 -4.350 0.000) 5.024 10.003 ( 0.246 0.425 0.000) 0.491 10.046 ( -0.171 -0.297 0.000) 0.343 10.100 ( 1.269 2.198 0.000) 2.538 10.333 ( -0.514 -0.890 0.000) 1.028 10.350 ( -1.056 -1.830 0.000) 2.113 10.359 ( -1.384 -2.398 0.000) 2.769 ======================= Grid point 11 (7/20) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 5.182 11.187 0.000) 12.328 0.701 ( 6.847 8.629 0.000) 11.015 0.886 ( 4.319 4.598 0.000) 6.309 0.915 ( 3.084 4.623 0.000) 5.558 0.967 ( 4.458 8.911 0.000) 9.964 1.122 ( 8.994 6.586 0.000) 11.147 1.142 ( 0.499 0.542 0.000) 0.737 1.244 ( 3.435 5.432 0.000) 6.426 1.276 ( 1.086 4.734 0.000) 4.857 1.332 ( -2.149 -1.428 0.000) 2.580 1.357 ( 0.765 1.743 0.000) 1.904 1.358 ( 3.647 1.626 0.000) 3.993 1.368 ( 0.272 0.300 0.000) 0.405 1.479 ( 3.090 0.256 0.000) 3.100 1.502 ( -3.932 -4.456 0.000) 5.943 1.584 ( -0.977 -1.102 0.000) 1.473 1.615 ( 1.518 -1.455 0.000) 2.103 1.691 ( -0.243 -4.853 0.000) 4.859 1.741 ( -0.029 2.154 0.000) 2.154 1.752 ( -0.449 2.348 0.000) 2.390 1.810 ( 0.770 0.670 0.000) 1.020 1.882 ( -0.069 -0.228 0.000) 0.238 1.943 ( -1.354 4.069 0.000) 4.288 1.943 ( -0.213 -1.537 0.000) 1.552 2.021 ( -2.403 -4.596 0.000) 5.186 2.036 ( -0.740 0.606 0.000) 0.957 2.121 ( 2.316 3.192 0.000) 3.943 2.139 ( 1.732 2.829 0.000) 3.317 2.178 ( 2.609 2.130 0.000) 3.368 2.215 ( 2.139 0.208 0.000) 2.149 3.073 ( 0.288 1.215 0.000) 1.249 3.114 ( -0.313 0.250 0.000) 0.400 3.157 ( 1.818 1.528 0.000) 2.375 3.241 ( 0.577 -0.304 0.000) 0.652 3.398 ( 1.250 1.507 0.000) 1.957 3.405 ( 1.110 1.342 0.000) 1.741 4.101 ( -1.570 -1.688 0.000) 2.305 4.132 ( -1.102 -1.580 0.000) 1.927 4.214 ( -0.630 0.232 0.000) 0.671 4.236 ( 0.442 -0.610 0.000) 0.753 4.268 ( -0.105 0.460 0.000) 0.472 4.282 ( 0.710 0.482 0.000) 0.858 4.736 ( -0.783 0.562 0.000) 0.964 4.763 ( -0.591 0.380 0.000) 0.703 4.819 ( 1.050 0.521 0.000) 1.172 4.829 ( 1.335 -0.054 0.000) 1.336 4.981 ( 0.687 0.844 0.000) 1.089 4.981 ( 0.658 0.821 0.000) 1.052 5.287 ( -0.607 0.055 0.000) 0.610 5.291 ( -0.366 -0.031 0.000) 0.367 5.305 ( -0.560 -0.669 0.000) 0.872 5.323 ( -0.611 -0.819 0.000) 1.022 5.330 ( 0.442 0.047 0.000) 0.445 5.337 ( 0.575 0.050 0.000) 0.578 5.339 ( -0.308 0.003 0.000) 0.308 5.349 ( -0.043 -0.026 0.000) 0.050 5.397 ( 0.550 0.962 0.000) 1.108 5.418 ( 0.962 0.562 0.000) 1.114 5.851 ( -0.771 -1.005 0.000) 1.266 5.884 ( -1.207 -1.519 0.000) 1.940 7.392 ( -0.026 0.048 0.000) 0.054 7.396 ( -0.074 0.055 0.000) 0.092 7.407 ( 0.261 0.217 0.000) 0.339 7.415 ( 0.170 -0.076 0.000) 0.187 7.865 ( -0.597 -0.719 0.000) 0.935 7.894 ( -1.151 -1.387 0.000) 1.802 8.648 ( -0.116 0.084 0.000) 0.143 8.669 ( 0.148 -0.135 0.000) 0.200 8.707 ( 0.823 1.144 0.000) 1.409 8.749 ( 1.459 1.226 0.000) 1.905 9.299 ( -1.604 -1.880 0.000) 2.471 9.302 ( -1.570 -2.025 0.000) 2.562 9.385 ( -0.534 0.304 0.000) 0.615 9.418 ( 0.848 -0.382 0.000) 0.931 9.469 ( -0.762 -0.297 0.000) 0.818 9.528 ( -1.059 0.500 0.000) 1.171 9.575 ( 0.295 -1.280 0.000) 1.314 9.773 ( -2.808 -3.650 0.000) 4.605 10.008 ( -0.990 1.816 0.000) 2.069 10.044 ( 0.548 -0.440 0.000) 0.703 10.145 ( 1.359 1.636 0.000) 2.127 10.283 ( -3.279 -0.818 0.000) 3.380 10.297 ( -1.760 -1.861 0.000) 2.561 10.349 ( 1.767 -2.640 0.000) 3.177 ======================= Grid point 12 (8/20) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.679 9.754 0.000) 9.778 0.871 ( 3.205 6.018 0.000) 6.818 0.960 ( 0.064 2.626 0.000) 2.626 1.044 ( 4.671 4.043 0.000) 6.178 1.096 ( -1.181 6.602 0.000) 6.707 1.130 ( -1.483 -0.343 0.000) 1.522 1.169 ( 1.291 0.474 0.000) 1.375 1.254 ( -4.860 -0.092 0.000) 4.860 1.314 ( -3.417 -2.876 0.000) 4.466 1.316 ( 2.267 0.123 0.000) 2.271 1.375 ( 0.463 -0.220 0.000) 0.512 1.399 ( 2.212 3.481 0.000) 4.125 1.430 ( -0.390 -2.012 0.000) 2.049 1.473 ( 2.730 3.469 0.000) 4.414 1.547 ( 2.425 0.317 0.000) 2.446 1.571 ( 3.802 -2.540 0.000) 4.573 1.633 ( 2.138 -2.750 0.000) 3.483 1.658 ( 1.717 -4.032 0.000) 4.382 1.758 ( -1.296 2.855 0.000) 3.135 1.762 ( -0.500 1.172 0.000) 1.274 1.834 ( 0.483 0.792 0.000) 0.928 1.880 ( 0.224 -0.445 0.000) 0.499 1.893 ( -2.131 -2.904 0.000) 3.602 1.947 ( -0.671 -2.772 0.000) 2.853 1.957 ( -2.446 5.140 0.000) 5.692 2.027 ( -1.581 2.008 0.000) 2.556 2.174 ( 0.755 1.664 0.000) 1.827 2.179 ( 0.298 1.393 0.000) 1.425 2.227 ( 1.912 -0.642 0.000) 2.017 2.242 ( 1.412 -1.075 0.000) 1.775 3.088 ( -0.216 1.431 0.000) 1.447 3.110 ( -0.650 0.626 0.000) 0.902 3.194 ( 1.186 0.118 0.000) 1.192 3.244 ( 0.626 -1.085 0.000) 1.252 3.426 ( 0.467 0.741 0.000) 0.875 3.429 ( 0.405 0.642 0.000) 0.759 4.072 ( -0.554 -0.377 0.000) 0.670 4.106 ( -0.279 -1.027 0.000) 1.064 4.208 ( -0.515 0.496 0.000) 0.715 4.238 ( 0.218 -0.281 0.000) 0.356 4.270 ( 0.211 -0.265 0.000) 0.338 4.294 ( 0.190 0.379 0.000) 0.424 4.730 ( -0.906 1.214 0.000) 1.515 4.758 ( -0.732 0.986 0.000) 1.228 4.838 ( 1.004 -0.705 0.000) 1.227 4.846 ( 0.883 -0.620 0.000) 1.079 4.996 ( 0.235 0.416 0.000) 0.478 4.996 ( 0.247 0.409 0.000) 0.478 5.279 ( -0.544 0.513 0.000) 0.747 5.285 ( -0.465 0.505 0.000) 0.686 5.294 ( -0.240 -0.183 0.000) 0.302 5.308 ( -0.199 -0.512 0.000) 0.550 5.336 ( -0.141 0.052 0.000) 0.150 5.336 ( 0.458 -0.450 0.000) 0.641 5.345 ( 0.511 -0.442 0.000) 0.676 5.347 ( -0.192 0.185 0.000) 0.267 5.412 ( 0.223 0.494 0.000) 0.542 5.435 ( 0.522 -0.010 0.000) 0.522 5.834 ( -0.194 -0.451 0.000) 0.491 5.855 ( -0.477 -0.959 0.000) 1.071 7.393 ( 0.002 0.119 0.000) 0.119 7.395 ( -0.175 0.135 0.000) 0.221 7.412 ( 0.229 -0.050 0.000) 0.234 7.415 ( 0.161 -0.292 0.000) 0.333 7.852 ( -0.193 -0.283 0.000) 0.342 7.868 ( -0.471 -0.746 0.000) 0.882 8.647 ( -0.075 0.123 0.000) 0.144 8.669 ( 0.114 -0.288 0.000) 0.309 8.729 ( 0.541 0.399 0.000) 0.672 8.778 ( 0.651 0.507 0.000) 0.825 9.264 ( -0.553 -0.923 0.000) 1.076 9.266 ( -0.641 -1.043 0.000) 1.224 9.380 ( -0.512 0.677 0.000) 0.849 9.431 ( 0.971 -0.525 0.000) 1.104 9.456 ( -0.348 -0.214 0.000) 0.409 9.504 ( -1.723 0.940 0.000) 1.962 9.583 ( 1.070 -0.670 0.000) 1.262 9.707 ( -0.918 -2.425 0.000) 2.593 10.007 ( -1.028 1.635 0.000) 1.931 10.053 ( -0.857 2.368 0.000) 2.518 10.176 ( 1.162 0.200 0.000) 1.180 10.226 ( -1.910 -0.843 0.000) 2.088 10.262 ( -0.389 -1.191 0.000) 1.253 10.353 ( 1.802 -2.888 0.000) 3.404 ======================= Grid point 19 (9/20) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 4.589 7.948 0.000) 9.178 0.888 ( 5.831 10.100 0.000) 11.663 0.994 ( 1.798 3.114 0.000) 3.596 1.002 ( 3.480 6.027 0.000) 6.959 1.143 ( -0.251 -0.435 0.000) 0.502 1.148 ( 3.068 5.315 0.000) 6.137 1.182 ( 2.213 3.834 0.000) 4.427 1.254 ( -2.134 -3.695 0.000) 4.267 1.347 ( -1.598 -2.767 0.000) 3.195 1.354 ( -1.317 -2.281 0.000) 2.634 1.375 ( 2.553 4.422 0.000) 5.106 1.397 ( 1.815 3.143 0.000) 3.630 1.401 ( 2.632 4.559 0.000) 5.264 1.421 ( -1.591 -2.755 0.000) 3.181 1.495 ( 1.099 1.903 0.000) 2.197 1.556 ( -0.937 -1.623 0.000) 1.874 1.592 ( -0.894 -1.548 0.000) 1.787 1.617 ( -0.867 -1.501 0.000) 1.733 1.771 ( 0.409 0.708 0.000) 0.817 1.789 ( 0.278 0.481 0.000) 0.556 1.834 ( 0.705 1.222 0.000) 1.410 1.874 ( -0.265 -0.459 0.000) 0.530 1.909 ( -0.789 -1.367 0.000) 1.578 1.923 ( -2.367 -4.100 0.000) 4.735 2.021 ( 1.872 3.243 0.000) 3.744 2.057 ( 0.727 1.259 0.000) 1.454 2.176 ( 1.182 2.048 0.000) 2.364 2.185 ( 0.926 1.604 0.000) 1.852 2.204 ( -0.554 -0.959 0.000) 1.108 2.209 ( 0.465 0.805 0.000) 0.929 3.101 ( 0.840 1.455 0.000) 1.680 3.122 ( 0.217 0.376 0.000) 0.435 3.180 ( 0.438 0.758 0.000) 0.875 3.228 ( -0.487 -0.844 0.000) 0.974 3.426 ( 0.619 1.072 0.000) 1.238 3.429 ( 0.535 0.926 0.000) 1.069 4.076 ( -0.391 -0.677 0.000) 0.782 4.102 ( -0.760 -1.317 0.000) 1.520 4.222 ( 0.189 0.328 0.000) 0.378 4.227 ( -0.058 -0.101 0.000) 0.117 4.267 ( -0.232 -0.402 0.000) 0.464 4.294 ( 0.339 0.587 0.000) 0.678 4.753 ( 0.508 0.880 0.000) 1.016 4.775 ( 0.403 0.697 0.000) 0.805 4.820 ( -0.272 -0.471 0.000) 0.543 4.827 ( -0.019 -0.034 0.000) 0.039 4.996 ( 0.338 0.586 0.000) 0.676 4.996 ( 0.330 0.571 0.000) 0.659 5.291 ( 0.182 0.315 0.000) 0.364 5.294 ( 0.231 0.400 0.000) 0.462 5.295 ( -0.170 -0.294 0.000) 0.339 5.307 ( -0.383 -0.663 0.000) 0.765 5.327 ( -0.191 -0.331 0.000) 0.383 5.334 ( -0.158 -0.273 0.000) 0.315 5.337 ( -0.086 -0.149 0.000) 0.173 5.350 ( 0.060 0.104 0.000) 0.120 5.414 ( 0.388 0.673 0.000) 0.777 5.428 ( 0.196 0.339 0.000) 0.392 5.834 ( -0.336 -0.582 0.000) 0.672 5.854 ( -0.761 -1.318 0.000) 1.522 7.394 ( 0.061 0.105 0.000) 0.122 7.399 ( 0.085 0.147 0.000) 0.170 7.410 ( 0.015 0.027 0.000) 0.031 7.411 ( -0.139 -0.241 0.000) 0.278 7.853 ( -0.238 -0.412 0.000) 0.476 7.868 ( -0.623 -1.080 0.000) 1.247 8.649 ( 0.056 0.096 0.000) 0.111 8.665 ( -0.163 -0.283 0.000) 0.326 8.726 ( 0.395 0.685 0.000) 0.791 8.773 ( 0.605 1.048 0.000) 1.210 9.264 ( -0.786 -1.362 0.000) 1.572 9.266 ( -0.819 -1.418 0.000) 1.638 9.395 ( 0.307 0.532 0.000) 0.614 9.413 ( 0.071 0.124 0.000) 0.143 9.459 ( -0.429 -0.743 0.000) 0.858 9.545 ( 0.360 0.623 0.000) 0.719 9.549 ( -0.318 -0.551 0.000) 0.637 9.701 ( -1.866 -3.233 0.000) 3.733 10.035 ( 0.264 0.457 0.000) 0.528 10.072 ( 1.901 3.293 0.000) 3.803 10.164 ( 0.246 0.425 0.000) 0.491 10.252 ( -1.143 -1.980 0.000) 2.286 10.277 ( -0.867 -1.501 0.000) 1.734 10.285 ( -1.300 -2.252 0.000) 2.600 ======================= Grid point 20 (10/20) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -2.731 4.730 0.000) 5.462 1.003 ( -1.029 1.782 0.000) 2.057 1.025 ( -4.536 7.857 0.000) 9.073 1.081 ( 0.750 -1.299 0.000) 1.500 1.134 ( -0.207 0.358 0.000) 0.414 1.147 ( -0.979 1.696 0.000) 1.959 1.201 ( 2.138 -3.703 0.000) 4.275 1.273 ( -0.049 0.085 0.000) 0.098 1.317 ( -4.409 7.637 0.000) 8.818 1.330 ( 2.179 -3.775 0.000) 4.359 1.349 ( -2.523 4.369 0.000) 5.045 1.397 ( 0.584 -1.012 0.000) 1.168 1.447 ( -0.735 1.273 0.000) 1.470 1.511 ( 1.515 -2.624 0.000) 3.030 1.515 ( 3.911 -6.774 0.000) 7.822 1.533 ( -0.701 1.214 0.000) 1.402 1.548 ( 0.936 -1.622 0.000) 1.872 1.611 ( 0.423 -0.732 0.000) 0.846 1.772 ( -0.139 0.241 0.000) 0.278 1.781 ( 0.248 -0.430 0.000) 0.496 1.849 ( -0.377 0.653 0.000) 0.754 1.868 ( 0.402 -0.697 0.000) 0.805 1.876 ( -0.671 1.163 0.000) 1.342 1.906 ( 0.852 -1.475 0.000) 1.703 2.055 ( -2.282 3.952 0.000) 4.563 2.075 ( -1.094 1.895 0.000) 2.188 2.189 ( 1.371 -2.375 0.000) 2.743 2.198 ( -0.371 0.642 0.000) 0.742 2.200 ( -0.344 0.596 0.000) 0.688 2.217 ( 0.682 -1.182 0.000) 1.365 3.120 ( -0.784 1.357 0.000) 1.567 3.125 ( -0.398 0.690 0.000) 0.797 3.188 ( 0.243 -0.420 0.000) 0.485 3.217 ( 0.732 -1.268 0.000) 1.464 3.437 ( -0.185 0.320 0.000) 0.369 3.438 ( -0.133 0.231 0.000) 0.266 4.071 ( -0.155 0.268 0.000) 0.309 4.086 ( 0.465 -0.805 0.000) 0.929 4.222 ( -0.441 0.763 0.000) 0.881 4.232 ( 0.166 -0.288 0.000) 0.332 4.260 ( 0.290 -0.503 0.000) 0.580 4.301 ( -0.108 0.188 0.000) 0.217 4.763 ( -1.042 1.805 0.000) 2.085 4.785 ( -0.800 1.386 0.000) 1.600 4.812 ( 0.896 -1.552 0.000) 1.792 4.826 ( 0.697 -1.208 0.000) 1.395 5.002 ( -0.095 0.159 0.000) 0.185 5.002 ( -0.094 0.168 0.000) 0.192 5.293 ( -0.060 0.104 0.000) 0.120 5.296 ( -0.570 0.987 0.000) 1.140 5.299 ( 0.188 -0.326 0.000) 0.376 5.301 ( -0.509 0.882 0.000) 1.018 5.321 ( 0.527 -0.913 0.000) 1.054 5.330 ( 0.503 -0.871 0.000) 1.006 5.336 ( 0.016 -0.028 0.000) 0.032 5.351 ( -0.091 0.158 0.000) 0.182 5.422 ( -0.241 0.417 0.000) 0.482 5.431 ( 0.176 -0.305 0.000) 0.352 5.829 ( 0.017 -0.029 0.000) 0.033 5.838 ( 0.348 -0.602 0.000) 0.695 7.396 ( -0.070 0.121 0.000) 0.139 7.400 ( -0.190 0.328 0.000) 0.379 7.409 ( 0.124 -0.317 0.000) 0.341 7.409 ( 0.205 -0.252 0.000) 0.325 7.849 ( -0.008 0.014 0.000) 0.016 7.856 ( 0.241 -0.418 0.000) 0.482 8.651 ( -0.157 0.272 0.000) 0.314 8.661 ( 0.251 -0.435 0.000) 0.503 8.733 ( -0.047 0.081 0.000) 0.093 8.785 ( -0.104 0.181 0.000) 0.209 9.250 ( 0.195 -0.404 0.000) 0.449 9.250 ( 0.252 -0.370 0.000) 0.448 9.399 ( -0.629 1.089 0.000) 1.258 9.421 ( 0.374 -0.648 0.000) 0.749 9.447 ( 0.241 -0.418 0.000) 0.482 9.535 ( -1.019 1.765 0.000) 2.038 9.565 ( 0.619 -1.072 0.000) 1.237 9.662 ( 0.909 -1.575 0.000) 1.819 10.041 ( -0.750 1.299 0.000) 1.500 10.124 ( -2.202 3.814 0.000) 4.404 10.171 ( 0.346 -0.599 0.000) 0.691 10.209 ( 0.383 -0.664 0.000) 0.767 10.246 ( 0.116 -0.201 0.000) 0.232 10.279 ( 2.177 -3.770 0.000) 4.353 ======================= Grid point 73 (11/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 0.000 -0.000 11.386) 11.386 0.215 ( 0.000 0.000 11.386) 11.386 0.436 ( 0.000 -0.000 -11.679) 11.679 0.436 ( -0.000 0.000 -11.679) 11.679 0.449 ( 0.000 -0.000 22.657) 22.657 0.838 ( -0.000 -0.000 -16.852) 16.852 0.911 ( 0.000 -0.000 11.657) 11.657 0.911 ( 0.000 0.000 11.657) 11.657 1.121 ( 0.000 -0.000 -9.906) 9.906 1.121 ( 0.000 -0.000 -9.906) 9.906 1.347 ( 0.000 0.000 1.610) 1.610 1.347 ( 0.000 0.000 1.610) 1.610 1.362 ( 0.000 0.000 -0.203) 0.203 1.362 ( -0.000 0.000 -0.203) 0.203 1.642 ( 0.000 0.000 0.149) 0.149 1.655 ( 0.000 -0.000 -1.454) 1.454 1.778 ( -0.000 0.000 0.613) 0.613 1.778 ( 0.000 -0.000 0.613) 0.613 1.791 ( 0.000 -0.000 -0.644) 0.644 1.791 ( 0.000 0.000 -0.644) 0.644 1.792 ( -0.000 0.000 1.807) 1.807 1.809 ( 0.000 0.000 -0.305) 0.305 1.902 ( 0.000 0.000 0.549) 0.549 1.914 ( 0.000 0.000 -0.553) 0.553 1.917 ( -0.000 0.000 5.176) 5.176 1.917 ( 0.000 0.000 5.176) 5.176 2.019 ( 0.000 0.000 -4.535) 4.535 2.019 ( 0.000 0.000 -4.535) 4.535 2.099 ( 0.000 -0.000 9.340) 9.340 2.271 ( 0.000 -0.000 -7.245) 7.245 3.064 ( 0.000 0.000 1.996) 1.996 3.064 ( 0.000 0.000 1.996) 1.996 3.104 ( 0.000 0.000 -1.798) 1.798 3.104 ( -0.000 0.000 -1.798) 1.798 3.320 ( 0.000 -0.000 0.381) 0.381 3.328 ( 0.000 0.000 -0.376) 0.376 4.221 ( 0.000 -0.000 0.839) 0.839 4.236 ( -0.000 -0.000 0.552) 0.552 4.236 ( 0.000 0.000 0.552) 0.552 4.238 ( 0.000 -0.000 -0.759) 0.759 4.248 ( 0.000 -0.000 -0.592) 0.592 4.248 ( 0.000 0.000 -0.592) 0.592 4.763 ( 0.000 0.000 0.648) 0.648 4.763 ( -0.000 -0.000 0.648) 0.648 4.776 ( -0.000 0.000 -0.610) 0.610 4.776 ( 0.000 0.000 -0.610) 0.610 4.934 ( -0.000 -0.000 0.048) 0.048 4.935 ( 0.000 0.000 -0.048) 0.048 5.308 ( 0.000 -0.000 0.054) 0.054 5.308 ( 0.000 0.000 0.054) 0.054 5.309 ( 0.000 -0.000 -0.064) 0.064 5.309 ( 0.000 -0.000 -0.064) 0.064 5.352 ( 0.000 -0.000 0.037) 0.037 5.352 ( -0.000 0.000 0.037) 0.037 5.353 ( 0.000 0.000 -0.028) 0.028 5.353 ( -0.000 -0.000 -0.028) 0.028 5.372 ( 0.000 0.000 0.902) 0.902 5.391 ( -0.000 0.000 -0.875) 0.875 5.917 ( 0.000 -0.000 1.184) 1.184 5.943 ( 0.000 0.000 -1.227) 1.227 7.395 ( 0.000 -0.000 0.098) 0.098 7.395 ( 0.000 0.000 0.098) 0.098 7.397 ( 0.000 0.000 -0.097) 0.097 7.397 ( 0.000 0.000 -0.097) 0.097 7.967 ( 0.000 -0.000 0.018) 0.018 7.968 ( 0.000 0.000 -0.017) 0.017 8.655 ( 0.000 -0.000 0.349) 0.349 8.655 ( 0.000 0.000 0.349) 0.349 8.663 ( 0.000 -0.000 -0.375) 0.375 8.663 ( 0.000 0.000 -0.375) 0.375 9.401 ( -0.000 -0.000 0.315) 0.315 9.408 ( 0.000 0.000 -0.359) 0.359 9.426 ( -0.000 -0.000 2.309) 2.309 9.426 ( 0.000 0.000 2.309) 2.309 9.478 ( -0.000 0.000 -2.608) 2.608 9.478 ( -0.000 0.000 -2.608) 2.608 9.950 ( -0.000 0.000 0.786) 0.786 9.966 ( 0.000 0.000 -0.683) 0.683 10.026 ( 0.000 -0.000 2.180) 2.180 10.026 ( 0.000 0.000 2.180) 2.180 10.068 ( 0.000 0.000 -1.856) 1.856 10.068 ( 0.000 -0.000 -1.856) 1.856 10.405 ( -0.000 -0.000 0.447) 0.447 10.415 ( 0.000 0.000 -0.495) 0.495 ======================= Grid point 74 (12/20) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 8.202 4.735 7.687) 12.198 0.404 ( 9.829 5.675 8.537) 14.201 0.509 ( 5.733 3.310 -10.267) 12.216 0.572 ( 8.557 4.940 -9.243) 13.530 0.626 ( 14.125 8.155 13.332) 21.066 0.898 ( 6.340 3.661 -10.094) 12.470 0.942 ( 2.513 1.451 11.046) 11.421 0.983 ( 5.170 2.985 7.298) 9.429 1.140 ( 1.520 0.878 -9.350) 9.513 1.171 ( 3.484 2.012 -9.632) 10.439 1.345 ( -0.325 -0.188 1.571) 1.616 1.360 ( -0.319 -0.184 -0.271) 0.457 1.362 ( 0.901 0.520 1.198) 1.587 1.381 ( 1.585 0.915 -1.082) 2.127 1.607 ( -1.631 -0.942 -1.223) 2.246 1.613 ( -1.995 -1.152 -1.936) 3.009 1.741 ( -1.937 -1.118 0.465) 2.284 1.745 ( -3.433 -1.982 2.722) 4.809 1.751 ( -2.164 -1.250 -0.473) 2.544 1.765 ( -0.678 -0.392 2.038) 2.184 1.818 ( 0.252 0.145 -2.358) 2.376 1.832 ( 1.249 0.721 -2.742) 3.098 1.911 ( 0.007 0.004 4.342) 4.342 1.971 ( 4.131 2.385 1.146) 4.906 1.972 ( 3.266 1.886 -1.378) 4.015 2.019 ( 0.506 0.292 -3.495) 3.544 2.020 ( 5.644 3.258 2.573) 7.006 2.074 ( 2.703 1.561 2.676) 4.111 2.089 ( 0.714 0.412 2.998) 3.109 2.205 ( -3.908 -2.256 -1.971) 4.924 3.066 ( 0.167 0.096 1.815) 1.825 3.092 ( 2.163 1.249 2.523) 3.551 3.103 ( -0.088 -0.051 -1.689) 1.692 3.157 ( 2.704 1.561 -4.242) 5.268 3.336 ( 1.284 0.741 0.349) 1.523 3.343 ( 1.207 0.697 -0.316) 1.429 4.189 ( -2.031 -1.173 0.142) 2.349 4.200 ( -2.713 -1.566 -0.765) 3.225 4.232 ( -0.306 -0.177 0.627) 0.720 4.244 ( 0.554 0.320 0.615) 0.888 4.246 ( -0.184 -0.106 -0.668) 0.701 4.256 ( 0.584 0.337 -0.533) 0.859 4.756 ( -0.518 -0.299 0.654) 0.886 4.770 ( -0.503 -0.291 -0.616) 0.847 4.776 ( 1.036 0.598 0.566) 1.324 4.788 ( 0.973 0.562 -0.609) 1.278 4.944 ( 0.754 0.436 0.044) 0.872 4.945 ( 0.744 0.430 -0.044) 0.860 5.303 ( -0.390 -0.225 0.066) 0.455 5.305 ( -0.367 -0.212 -0.078) 0.430 5.313 ( 0.435 0.251 0.073) 0.508 5.315 ( 0.466 0.269 -0.134) 0.554 5.349 ( -0.222 -0.128 0.180) 0.313 5.352 ( -0.094 -0.054 -0.169) 0.201 5.353 ( -0.315 -0.182 0.583) 0.687 5.360 ( 0.161 0.093 -0.184) 0.262 5.365 ( -0.215 -0.124 0.895) 0.929 5.379 ( -0.004 -0.002 -0.272) 0.272 5.906 ( -0.932 -0.538 1.106) 1.543 5.930 ( -1.040 -0.600 -1.180) 1.683 7.394 ( -0.045 -0.026 0.106) 0.119 7.397 ( -0.036 -0.021 -0.105) 0.113 7.401 ( 0.342 0.198 0.240) 0.463 7.404 ( 0.446 0.257 -0.031) 0.516 7.932 ( -1.928 -1.113 1.734) 2.821 7.950 ( -1.348 -0.778 -0.413) 1.610 8.654 ( -0.066 -0.038 0.440) 0.447 8.664 ( 0.065 0.038 -0.471) 0.477 8.665 ( 0.820 0.474 0.455) 1.051 8.677 ( 1.158 0.668 -0.810) 1.563 9.380 ( -1.642 -0.948 0.202) 1.907 9.386 ( -1.770 -1.022 -0.321) 2.069 9.420 ( -0.474 -0.274 2.262) 2.328 9.434 ( 0.543 0.314 2.450) 2.529 9.470 ( -0.589 -0.340 -2.531) 2.621 9.486 ( 0.658 0.380 -2.590) 2.699 9.757 ( -6.356 -3.670 8.400) 11.154 9.878 ( -4.751 -2.743 -4.582) 7.148 10.021 ( -0.379 -0.219 2.083) 2.129 10.061 ( -0.534 -0.309 -1.785) 1.889 10.099 ( 3.572 2.062 5.414) 6.807 10.226 ( 4.267 2.464 -7.811) 9.236 10.384 ( -1.722 -0.994 0.360) 2.021 10.392 ( -1.791 -1.034 -0.454) 2.117 ======================= Grid point 75 (13/20) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 8.766 5.061 5.134) 11.350 0.622 ( 9.142 5.278 6.670) 12.486 0.667 ( 7.157 4.132 -8.092) 11.566 0.752 ( 7.261 4.192 -5.925) 10.267 0.980 ( 14.199 8.198 4.551) 17.016 1.015 ( 3.449 1.991 9.267) 10.086 1.071 ( 5.139 2.967 -3.702) 6.994 1.161 ( 11.241 6.490 4.289) 13.671 1.176 ( 1.023 0.591 -7.113) 7.210 1.268 ( 5.064 2.924 -6.022) 8.394 1.329 ( -1.016 -0.587 0.699) 1.366 1.340 ( -1.242 -0.717 -0.279) 1.461 1.383 ( 0.594 0.343 1.149) 1.339 1.413 ( 0.603 0.348 -2.496) 2.591 1.572 ( -0.718 -0.415 -0.979) 1.283 1.595 ( -0.228 -0.132 -3.126) 3.137 1.655 ( -3.555 -2.052 4.968) 6.444 1.711 ( -0.604 -0.349 0.466) 0.839 1.722 ( -0.163 -0.094 -0.521) 0.554 1.740 ( -2.200 -1.270 -3.003) 3.934 1.811 ( 0.440 0.254 1.306) 1.402 1.859 ( 0.851 0.492 -2.811) 2.978 1.911 ( 0.022 0.013 4.024) 4.024 1.992 ( -0.484 -0.279 -3.892) 3.932 2.046 ( -1.793 -1.035 5.852) 6.208 2.070 ( 4.006 2.313 0.794) 4.694 2.083 ( 3.649 2.107 -0.284) 4.223 2.112 ( -3.573 -2.063 -0.583) 4.166 2.145 ( 3.938 2.273 1.853) 4.910 2.178 ( 3.522 2.033 -1.455) 4.319 3.071 ( 0.268 0.155 1.347) 1.382 3.100 ( -0.168 -0.097 -1.371) 1.385 3.149 ( 2.465 1.423 2.489) 3.781 3.206 ( 1.619 0.935 -2.984) 3.521 3.374 ( 1.824 1.053 0.270) 2.123 3.379 ( 1.719 0.992 -0.184) 1.994 4.134 ( -2.538 -1.466 -0.071) 2.932 4.143 ( -1.850 -1.068 -1.050) 2.380 4.223 ( -0.442 -0.255 0.774) 0.927 4.240 ( -0.311 -0.179 -0.819) 0.894 4.260 ( 0.778 0.449 0.691) 1.133 4.272 ( 0.735 0.424 -0.410) 0.942 4.742 ( -0.676 -0.390 0.684) 1.038 4.756 ( -0.639 -0.369 -0.646) 0.980 4.806 ( 1.450 0.837 0.334) 1.708 4.816 ( 1.292 0.746 -0.574) 1.599 4.966 ( 1.030 0.595 0.025) 1.190 4.966 ( 1.009 0.582 -0.025) 1.165 5.291 ( -0.591 -0.341 0.100) 0.689 5.293 ( -0.555 -0.320 -0.112) 0.651 5.325 ( 0.370 0.213 0.107) 0.440 5.326 ( 0.212 0.122 0.098) 0.264 5.337 ( -0.426 -0.246 0.712) 0.865 5.343 ( -0.248 -0.143 0.277) 0.398 5.344 ( -0.830 -0.479 0.256) 0.992 5.348 ( -0.207 -0.120 -0.263) 0.356 5.382 ( 1.032 0.596 0.405) 1.259 5.397 ( 1.087 0.627 -0.821) 1.500 5.878 ( -1.321 -0.763 0.915) 1.779 5.899 ( -1.540 -0.889 -1.011) 2.046 7.393 ( -0.052 -0.030 0.107) 0.123 7.395 ( -0.066 -0.038 -0.105) 0.129 7.408 ( 0.277 0.160 0.423) 0.530 7.413 ( 0.316 0.182 -0.065) 0.371 7.893 ( -1.414 -0.816 1.236) 2.048 7.913 ( -1.675 -0.967 -0.684) 2.051 8.653 ( -0.043 -0.025 0.559) 0.561 8.665 ( 0.031 0.018 -0.598) 0.599 8.692 ( 1.446 0.835 0.757) 1.834 8.712 ( 1.722 0.994 -1.202) 2.324 9.333 ( -2.274 -1.313 0.066) 2.627 9.336 ( -2.342 -1.352 -0.212) 2.712 9.407 ( -0.624 -0.360 2.100) 2.220 9.449 ( 0.767 0.443 2.708) 2.849 9.453 ( -0.871 -0.503 -2.284) 2.496 9.503 ( 0.664 0.383 -2.390) 2.510 9.655 ( -3.140 -1.813 5.731) 6.781 9.772 ( -4.189 -2.418 -5.705) 7.479 10.010 ( -0.476 -0.275 1.766) 1.850 10.045 ( -0.821 -0.474 -1.543) 1.811 10.169 ( 2.359 1.362 5.476) 6.116 10.270 ( -0.133 -0.077 -4.066) 4.069 10.335 ( -2.192 -1.266 0.413) 2.565 10.352 ( -1.056 -0.610 -1.520) 1.948 ======================= Grid point 76 (14/20) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 6.607 3.815 3.778) 8.514 0.817 ( 5.294 3.056 -6.001) 8.566 0.817 ( 7.219 4.168 5.082) 9.763 0.920 ( 6.858 3.960 -4.408) 9.064 1.083 ( 1.974 1.140 5.848) 6.277 1.142 ( 1.370 0.791 1.752) 2.360 1.167 ( -1.506 -0.870 -2.609) 3.135 1.210 ( 5.137 2.966 -4.209) 7.273 1.289 ( -2.038 -1.177 1.260) 2.670 1.332 ( 0.463 0.267 -2.632) 2.686 1.348 ( -0.556 -0.321 1.202) 1.362 1.361 ( -1.506 -0.870 -0.051) 1.740 1.433 ( 6.975 4.027 1.613) 8.214 1.446 ( 6.555 3.785 -0.165) 7.571 1.567 ( -0.053 -0.031 -0.022) 0.065 1.599 ( -0.390 -0.225 -1.648) 1.708 1.619 ( 2.046 1.181 1.754) 2.942 1.695 ( -0.957 -0.553 -3.595) 3.761 1.709 ( 0.176 0.101 0.936) 0.957 1.731 ( 0.616 0.356 -1.138) 1.342 1.827 ( 0.395 0.228 1.660) 1.722 1.869 ( -0.197 -0.114 -2.070) 2.082 1.913 ( 0.155 0.089 3.258) 3.263 1.978 ( -0.571 -0.329 -3.073) 3.142 1.990 ( -2.836 -1.637 2.838) 4.333 2.016 ( -4.218 -2.435 0.245) 4.877 2.146 ( 2.401 1.386 0.518) 2.821 2.153 ( 2.140 1.235 -0.013) 2.471 2.223 ( 2.496 1.441 0.902) 3.020 2.241 ( 1.763 1.018 -0.675) 2.144 3.077 ( 0.261 0.151 0.769) 0.826 3.095 ( -0.197 -0.114 -0.919) 0.947 3.198 ( 1.607 0.928 1.700) 2.516 3.234 ( 0.818 0.473 -1.774) 2.010 3.412 ( 1.305 0.753 0.185) 1.518 3.415 ( 1.228 0.709 -0.062) 1.419 4.089 ( -1.288 -0.744 0.535) 1.581 4.108 ( -1.119 -0.646 -1.280) 1.819 4.214 ( -0.327 -0.189 0.886) 0.963 4.233 ( -0.254 -0.147 -0.937) 0.982 4.276 ( 0.554 0.320 0.692) 0.943 4.287 ( 0.495 0.286 -0.286) 0.639 4.728 ( -0.457 -0.264 0.727) 0.898 4.743 ( -0.424 -0.245 -0.687) 0.844 4.836 ( 1.024 0.591 0.053) 1.183 4.842 ( 0.848 0.489 -0.463) 1.083 4.987 ( 0.723 0.417 0.007) 0.834 4.987 ( 0.721 0.416 -0.007) 0.832 5.278 ( -0.454 -0.262 0.136) 0.541 5.281 ( -0.428 -0.247 -0.149) 0.516 5.312 ( -0.615 -0.355 0.953) 1.189 5.322 ( -0.607 -0.350 0.081) 0.705 5.338 ( -0.149 -0.086 0.278) 0.327 5.340 ( 0.381 0.220 0.231) 0.497 5.344 ( -0.179 -0.103 -0.261) 0.333 5.344 ( 0.427 0.247 -0.175) 0.523 5.405 ( 0.774 0.447 0.396) 0.978 5.420 ( 0.773 0.446 -0.944) 1.299 5.851 ( -0.923 -0.533 0.640) 1.243 5.865 ( -1.196 -0.690 -0.710) 1.553 7.392 ( -0.017 -0.010 0.072) 0.074 7.394 ( -0.068 -0.039 -0.069) 0.104 7.414 ( 0.222 0.128 0.288) 0.386 7.418 ( 0.117 0.067 -0.058) 0.147 7.866 ( -0.855 -0.494 0.646) 1.180 7.878 ( -1.163 -0.671 -0.508) 1.435 8.652 ( -0.008 -0.005 0.592) 0.592 8.665 ( -0.008 -0.005 -0.638) 0.638 8.725 ( 1.263 0.729 0.935) 1.733 8.749 ( 1.318 0.761 -1.351) 2.035 9.284 ( -1.659 -0.958 0.061) 1.917 9.286 ( -1.721 -0.994 -0.123) 1.991 9.394 ( -0.395 -0.228 1.844) 1.900 9.434 ( -0.657 -0.379 -1.930) 2.073 9.469 ( 0.941 0.543 2.655) 2.869 9.510 ( -0.229 -0.132 -0.786) 0.829 9.603 ( -1.248 -0.721 2.754) 3.108 9.690 ( -2.716 -1.568 -5.126) 6.009 10.001 ( -0.248 -0.143 1.268) 1.300 10.027 ( -0.672 -0.388 -1.137) 1.377 10.204 ( 0.622 0.359 3.075) 3.157 10.240 ( -1.652 -0.954 -0.751) 2.050 10.296 ( -0.905 -0.523 1.626) 1.933 10.349 ( 0.307 0.177 -3.073) 3.094 ======================= Grid point 77 (15/20) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 0.000 0.000 3.067) 3.067 0.885 ( -0.000 -0.000 -4.544) 4.544 0.916 ( 0.000 0.000 4.759) 4.759 1.018 ( 0.000 0.000 -4.904) 4.904 1.096 ( 0.000 0.000 3.152) 3.152 1.148 ( 0.000 0.000 -2.204) 2.204 1.152 ( 0.000 0.000 3.982) 3.982 1.254 ( 0.000 0.000 -5.779) 5.779 1.260 ( 0.000 0.000 3.942) 3.942 1.314 ( 0.000 0.000 -0.665) 0.665 1.327 ( 0.000 0.000 -1.066) 1.066 1.341 ( 0.000 0.000 -3.661) 3.661 1.510 ( 0.000 0.000 3.604) 3.604 1.546 ( 0.000 0.000 4.608) 4.608 1.570 ( 0.000 0.000 -0.814) 0.814 1.604 ( 0.000 0.000 -3.075) 3.075 1.683 ( 0.000 0.000 0.409) 0.409 1.696 ( 0.000 0.000 -1.211) 1.211 1.712 ( 0.000 0.000 1.100) 1.100 1.740 ( 0.000 0.000 -1.443) 1.443 1.826 ( 0.000 0.000 -0.280) 0.280 1.845 ( 0.000 0.000 -2.021) 2.021 1.916 ( 0.000 0.000 2.798) 2.798 1.945 ( 0.000 0.000 2.138) 2.138 1.959 ( 0.000 0.000 0.350) 0.350 1.971 ( 0.000 0.000 -2.546) 2.546 2.176 ( 0.000 0.000 0.248) 0.248 2.177 ( -0.000 -0.000 0.225) 0.225 2.255 ( 0.000 0.000 0.265) 0.265 2.259 ( 0.000 0.000 -0.102) 0.102 3.081 ( 0.000 0.000 0.424) 0.424 3.092 ( 0.000 0.000 -0.619) 0.619 3.218 ( 0.000 0.000 1.205) 1.205 3.244 ( 0.000 0.000 -1.254) 1.254 3.428 ( 0.000 0.000 0.145) 0.145 3.430 ( 0.000 0.000 -0.008) 0.008 4.075 ( 0.000 0.000 0.684) 0.684 4.095 ( 0.000 0.000 -1.227) 1.227 4.210 ( 0.000 0.000 0.925) 0.925 4.230 ( 0.000 0.000 -0.979) 0.979 4.283 ( 0.000 0.000 0.678) 0.678 4.293 ( 0.000 0.000 -0.234) 0.234 4.723 ( 0.000 0.000 0.747) 0.747 4.738 ( 0.000 0.000 -0.706) 0.706 4.849 ( 0.000 0.000 -0.110) 0.110 4.852 ( 0.000 0.000 -0.369) 0.369 4.996 ( 0.000 0.000 0.012) 0.012 4.996 ( 0.000 0.000 -0.012) 0.012 5.273 ( 0.000 0.000 0.150) 0.150 5.276 ( 0.000 0.000 -0.164) 0.164 5.305 ( 0.000 0.000 0.963) 0.963 5.314 ( 0.000 0.000 0.132) 0.132 5.336 ( 0.000 0.000 0.252) 0.252 5.341 ( 0.000 0.000 -0.235) 0.235 5.345 ( 0.000 0.000 0.213) 0.213 5.350 ( 0.000 0.000 -0.227) 0.227 5.414 ( 0.000 0.000 0.369) 0.369 5.429 ( 0.000 0.000 -0.964) 0.964 5.840 ( 0.000 0.000 0.456) 0.456 5.850 ( 0.000 0.000 -0.508) 0.508 7.392 ( 0.000 0.000 0.011) 0.011 7.393 ( 0.000 0.000 -0.008) 0.008 7.417 ( 0.000 0.000 0.163) 0.163 7.419 ( 0.000 0.000 0.001) 0.001 7.856 ( 0.000 0.000 0.398) 0.398 7.864 ( 0.000 0.000 -0.347) 0.347 8.652 ( 0.000 0.000 0.585) 0.585 8.665 ( 0.000 0.000 -0.633) 0.633 8.742 ( 0.000 0.000 0.952) 0.952 8.766 ( 0.000 0.000 -1.357) 1.357 9.264 ( -0.000 -0.000 0.002) 0.002 9.264 ( 0.000 0.000 -0.014) 0.014 9.390 ( 0.000 0.000 1.698) 1.698 9.426 ( 0.000 0.000 -1.738) 1.738 9.491 ( 0.000 0.000 2.312) 2.312 9.494 ( 0.000 0.000 1.251) 1.251 9.592 ( 0.000 0.000 0.624) 0.624 9.656 ( 0.000 0.000 -4.774) 4.774 9.999 ( -0.000 -0.000 0.951) 0.951 10.018 ( 0.000 0.000 -0.865) 0.865 10.209 ( -0.000 -0.000 1.176) 1.176 10.217 ( 0.000 0.000 0.075) 0.075 10.289 ( 0.000 0.000 2.735) 2.735 10.353 ( 0.000 0.000 -3.088) 3.088 ======================= Grid point 83 (16/20) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 5.863 10.155 5.195) 12.826 0.557 ( 5.148 8.917 5.898) 11.866 0.641 ( 4.948 8.570 -7.252) 12.269 0.702 ( 4.104 7.108 -6.570) 10.513 0.878 ( 8.385 14.523 6.854) 18.116 1.001 ( 2.390 4.140 9.885) 10.980 1.029 ( 3.946 6.834 -7.309) 10.756 1.087 ( 4.908 8.501 6.630) 11.845 1.181 ( 1.640 2.840 -8.251) 8.879 1.228 ( 2.074 3.592 -6.988) 8.127 1.353 ( -0.022 -0.038 0.932) 0.933 1.357 ( 0.394 0.683 1.084) 1.341 1.372 ( -0.346 -0.598 0.034) 0.692 1.392 ( 0.476 0.824 -1.972) 2.190 1.579 ( -0.766 -1.327 -1.615) 2.227 1.589 ( -0.635 -1.100 -2.235) 2.570 1.673 ( -2.498 -4.326 3.593) 6.153 1.713 ( -0.840 -1.454 -0.681) 1.812 1.739 ( -0.132 -0.229 0.421) 0.497 1.755 ( -0.442 -0.765 0.540) 1.035 1.808 ( -0.417 -0.722 -0.749) 1.121 1.841 ( 0.450 0.779 -2.846) 2.984 1.924 ( 0.618 1.070 3.443) 3.658 1.999 ( 0.191 0.330 -3.534) 3.554 2.043 ( 1.830 3.170 1.812) 4.085 2.059 ( 2.109 3.653 -0.234) 4.225 2.064 ( -0.244 -0.423 5.789) 5.810 2.110 ( 2.419 4.190 1.168) 4.977 2.139 ( -2.088 -3.616 -0.256) 4.183 2.147 ( 2.003 3.469 -1.814) 4.397 3.072 ( 0.265 0.460 1.479) 1.571 3.102 ( 0.037 0.064 -1.348) 1.350 3.132 ( 1.340 2.321 2.482) 3.653 3.193 ( 0.929 1.610 -3.374) 3.852 3.363 ( 1.033 1.790 0.294) 2.088 3.368 ( 0.974 1.687 -0.222) 1.960 4.151 ( -1.613 -2.793 -0.342) 3.243 4.154 ( -1.143 -1.980 -0.801) 2.422 4.229 ( -0.129 -0.224 0.641) 0.691 4.239 ( -0.163 -0.282 -0.108) 0.343 4.259 ( 0.462 0.800 -0.018) 0.924 4.264 ( 0.302 0.523 -0.313) 0.680 4.751 ( -0.187 -0.324 0.626) 0.729 4.763 ( -0.188 -0.326 -0.554) 0.670 4.796 ( 0.674 1.167 0.182) 1.360 4.802 ( 0.531 0.920 -0.410) 1.139 4.959 ( 0.591 1.024 0.032) 1.183 4.960 ( 0.581 1.006 -0.033) 1.162 5.297 ( -0.221 -0.383 0.019) 0.443 5.297 ( -0.244 -0.422 -0.014) 0.487 5.321 ( 0.249 0.432 0.037) 0.500 5.322 ( 0.213 0.368 -0.100) 0.437 5.340 ( -0.520 -0.900 0.839) 1.336 5.346 ( -0.333 -0.576 0.043) 0.667 5.348 ( -0.079 -0.136 0.301) 0.340 5.352 ( -0.235 -0.407 0.252) 0.533 5.377 ( 0.554 0.959 0.150) 1.117 5.388 ( 0.505 0.874 -0.686) 1.220 5.886 ( -0.758 -1.313 0.979) 1.805 5.908 ( -0.865 -1.499 -1.074) 2.037 7.394 ( -0.017 -0.030 0.109) 0.115 7.396 ( -0.015 -0.026 -0.097) 0.102 7.406 ( 0.143 0.248 0.392) 0.485 7.410 ( 0.184 0.318 -0.040) 0.370 7.902 ( -0.886 -1.534 1.429) 2.276 7.923 ( -0.973 -1.686 -0.670) 2.059 8.655 ( 0.002 0.003 0.515) 0.515 8.664 ( 0.051 0.088 -0.308) 0.324 8.684 ( 0.735 1.273 0.328) 1.506 8.698 ( 0.882 1.527 -1.009) 2.032 9.346 ( -1.283 -2.222 0.069) 2.567 9.350 ( -1.355 -2.348 -0.225) 2.720 9.413 ( -0.244 -0.423 2.109) 2.165 9.438 ( -0.009 -0.016 2.021) 2.021 9.465 ( -0.077 -0.133 -1.674) 1.681 9.497 ( 0.374 0.647 -2.552) 2.659 9.675 ( -2.153 -3.729 6.490) 7.788 9.798 ( -2.600 -4.503 -5.686) 7.705 10.021 ( 0.059 0.102 1.590) 1.594 10.049 ( -0.349 -0.604 -0.892) 1.132 10.152 ( 1.476 2.557 5.440) 6.189 10.270 ( 0.767 1.329 -5.930) 6.126 10.348 ( -1.350 -2.339 0.255) 2.713 10.355 ( -1.376 -2.384 -0.357) 2.775 ======================= Grid point 84 (17/20) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 4.897 10.093 3.400) 11.722 0.745 ( 6.611 7.099 2.797) 10.096 0.810 ( 3.759 8.800 -3.904) 10.335 0.857 ( 6.035 6.114 -3.930) 9.447 1.088 ( 1.695 4.945 7.159) 8.865 1.116 ( 3.024 2.288 -0.186) 3.796 1.126 ( 5.647 3.986 -0.085) 6.913 1.220 ( -1.134 3.960 -4.817) 6.338 1.299 ( 5.897 5.428 1.954) 8.250 1.324 ( 0.267 0.405 -0.907) 1.029 1.339 ( 2.416 2.403 0.419) 3.434 1.358 ( 2.466 2.986 -0.849) 3.965 1.374 ( 0.021 -0.668 0.598) 0.897 1.400 ( 0.108 -1.324 -2.842) 3.137 1.563 ( -0.201 -0.612 -1.142) 1.311 1.577 ( 0.946 -1.176 -2.156) 2.631 1.598 ( -0.815 -2.623 4.320) 5.119 1.668 ( -0.658 -3.760 -2.454) 4.538 1.742 ( -0.669 1.777 -0.326) 1.927 1.745 ( -0.511 1.238 -0.193) 1.353 1.817 ( 0.848 0.502 1.406) 1.717 1.857 ( 0.599 0.084 -2.045) 2.132 1.944 ( -0.247 1.813 2.181) 2.847 1.996 ( -1.123 0.107 -2.114) 2.396 2.016 ( -1.907 -1.432 2.946) 3.791 2.047 ( -2.878 -3.227 0.369) 4.340 2.129 ( 2.191 3.105 0.678) 3.860 2.139 ( 1.883 2.865 -0.175) 3.433 2.187 ( 2.651 1.607 0.955) 3.243 2.207 ( 2.381 0.661 -0.844) 2.611 3.082 ( 0.079 0.942 0.949) 1.339 3.103 ( -0.246 0.460 -1.036) 1.160 3.177 ( 1.624 1.136 1.916) 2.757 3.219 ( 0.992 0.235 -2.084) 2.320 3.401 ( 1.224 1.477 0.212) 1.930 3.404 ( 1.153 1.394 -0.099) 1.812 4.102 ( -1.356 -1.557 0.276) 2.083 4.116 ( -1.061 -1.457 -1.186) 2.157 4.222 ( -0.519 0.184 0.722) 0.908 4.235 ( -0.013 -0.256 -0.347) 0.431 4.271 ( 0.263 0.471 0.312) 0.623 4.278 ( 0.718 0.290 -0.317) 0.837 4.743 ( -0.740 0.496 0.622) 1.086 4.756 ( -0.623 0.386 -0.631) 0.966 4.819 ( 1.072 0.347 0.058) 1.128 4.824 ( 1.227 0.054 -0.393) 1.290 4.981 ( 0.681 0.838 0.012) 1.080 4.981 ( 0.666 0.826 -0.014) 1.061 5.288 ( -0.556 0.039 0.087) 0.564 5.290 ( -0.437 -0.003 -0.088) 0.446 5.317 ( -0.505 -0.641 0.872) 1.194 5.325 ( -0.249 -0.494 0.027) 0.553 5.333 ( 0.162 -0.205 0.201) 0.330 5.335 ( 0.408 -0.131 -0.074) 0.435 5.344 ( -0.278 0.098 0.325) 0.439 5.348 ( -0.182 0.005 -0.089) 0.203 5.397 ( 0.690 0.787 0.180) 1.062 5.409 ( 0.874 0.560 -0.838) 1.335 5.858 ( -0.873 -1.123 0.743) 1.605 5.875 ( -1.090 -1.378 -0.820) 1.939 7.393 ( -0.042 0.056 0.106) 0.127 7.396 ( -0.071 0.060 -0.092) 0.131 7.411 ( 0.200 0.077 0.312) 0.378 7.415 ( 0.166 -0.049 -0.050) 0.180 7.874 ( -0.832 -0.998 0.817) 1.535 7.889 ( -1.090 -1.310 -0.587) 1.803 8.654 ( -0.108 0.041 0.542) 0.555 8.665 ( -0.007 -0.072 -0.493) 0.499 8.713 ( 1.071 1.172 0.737) 1.750 8.734 ( 1.370 1.223 -1.241) 2.216 9.299 ( -1.557 -1.882 0.034) 2.442 9.301 ( -1.560 -1.959 -0.128) 2.508 9.404 ( -0.574 0.111 1.808) 1.900 9.433 ( 0.032 -0.762 -0.069) 0.766 9.468 ( 0.103 0.801 0.995) 1.281 9.510 ( 0.369 0.423 -2.110) 2.183 9.611 ( -1.567 -2.340 4.186) 5.045 9.712 ( -2.560 -3.356 -5.340) 6.807 10.023 ( -0.813 1.529 1.179) 2.095 10.042 ( -0.266 0.382 -0.557) 0.726 10.192 ( 1.050 0.662 4.251) 4.429 10.266 ( -2.020 -0.340 -2.442) 3.188 10.300 ( -1.222 -2.057 0.502) 2.445 10.322 ( 0.978 -2.321 -1.937) 3.177 ======================= Grid point 85 (18/20) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 0.902 8.291 2.214) 8.629 0.901 ( 2.808 5.523 -0.565) 6.221 0.930 ( 0.790 5.770 1.221) 5.951 1.007 ( 3.617 4.269 -3.947) 6.847 1.130 ( -1.246 2.113 2.198) 3.294 1.155 ( -1.324 0.664 2.610) 3.001 1.168 ( 1.126 1.996 0.136) 2.296 1.238 ( -2.170 1.024 -3.118) 3.934 1.294 ( 0.808 0.074 -0.107) 0.819 1.317 ( -2.788 -1.848 0.783) 3.435 1.332 ( -1.362 -0.704 -2.841) 3.228 1.351 ( -0.634 0.281 -2.352) 2.452 1.474 ( 4.018 0.054 2.887) 4.948 1.519 ( 5.175 1.658 -0.004) 5.434 1.556 ( 0.272 -0.546 1.299) 1.436 1.580 ( 1.796 -0.392 1.800) 2.573 1.625 ( 3.647 -1.304 -0.691) 3.934 1.644 ( 1.598 -2.891 -1.437) 3.602 1.748 ( -0.693 1.951 -0.404) 2.109 1.753 ( -0.407 1.466 -0.597) 1.634 1.824 ( -0.163 -0.299 0.071) 0.348 1.850 ( -1.356 -1.000 -1.844) 2.498 1.938 ( -0.540 -1.911 1.681) 2.602 1.950 ( -0.814 -2.772 0.325) 2.907 1.975 ( -2.642 3.742 1.791) 4.919 2.011 ( -1.905 2.577 -1.560) 3.564 2.179 ( 0.642 1.587 0.369) 1.751 2.182 ( 0.381 1.427 0.106) 1.481 2.232 ( 1.824 -0.720 0.453) 2.013 2.240 ( 1.535 -0.991 -0.282) 1.849 3.092 ( -0.338 1.209 0.421) 1.324 3.103 ( -0.555 0.806 -0.620) 1.158 3.206 ( 1.053 -0.182 1.179) 1.592 3.231 ( 0.772 -0.786 -1.234) 1.654 3.428 ( 0.454 0.721 0.146) 0.864 3.429 ( 0.423 0.671 -0.010) 0.794 4.076 ( -0.432 -0.506 0.496) 0.830 4.092 ( -0.277 -0.826 -1.094) 1.398 4.217 ( -0.458 0.466 0.842) 1.065 4.233 ( -0.132 0.109 -0.612) 0.635 4.278 ( 0.330 -0.196 0.687) 0.787 4.290 ( 0.327 0.075 -0.454) 0.564 4.737 ( -0.844 1.119 0.645) 1.543 4.751 ( -0.746 0.993 -0.671) 1.412 4.836 ( 0.947 -0.690 -0.025) 1.172 4.840 ( 0.884 -0.640 -0.418) 1.168 4.996 ( 0.239 0.414 0.006) 0.478 4.996 ( 0.245 0.410 -0.007) 0.478 5.281 ( -0.526 0.503 0.136) 0.740 5.284 ( -0.487 0.498 -0.153) 0.713 5.306 ( -0.231 -0.201 0.929) 0.978 5.314 ( -0.209 -0.372 0.237) 0.488 5.337 ( 0.275 -0.279 0.131) 0.413 5.338 ( 0.184 -0.281 0.125) 0.358 5.344 ( 0.248 -0.161 -0.056) 0.301 5.345 ( -0.148 0.075 -0.159) 0.230 5.412 ( 0.325 0.304 0.194) 0.485 5.425 ( 0.474 0.041 -0.887) 1.006 5.839 ( -0.262 -0.570 0.454) 0.774 5.849 ( -0.403 -0.824 -0.504) 1.046 7.394 ( -0.046 0.137 0.060) 0.157 7.395 ( -0.136 0.143 -0.042) 0.202 7.414 ( 0.201 -0.148 0.146) 0.289 7.416 ( 0.171 -0.267 0.003) 0.317 7.857 ( -0.281 -0.420 0.405) 0.648 7.865 ( -0.419 -0.651 -0.346) 0.848 8.653 ( -0.044 0.025 0.501) 0.504 8.663 ( 0.045 -0.182 -0.530) 0.562 8.738 ( 0.585 0.439 0.956) 1.203 8.762 ( 0.635 0.495 -1.359) 1.580 9.264 ( -0.558 -0.943 0.024) 1.096 9.265 ( -0.605 -1.005 -0.049) 1.174 9.398 ( -0.504 0.547 1.603) 1.767 9.427 ( -0.099 -0.187 -1.014) 1.036 9.483 ( 0.692 0.681 2.302) 2.498 9.509 ( -0.975 0.247 0.135) 1.015 9.582 ( 0.338 -1.283 1.057) 1.696 9.651 ( -0.856 -2.292 -4.765) 5.356 10.023 ( -1.235 2.161 1.300) 2.808 10.045 ( -1.129 2.420 -0.841) 2.800 10.203 ( 0.448 -0.406 1.924) 2.017 10.224 ( -1.371 -0.778 -0.355) 1.616 10.275 ( 0.363 -1.600 1.712) 2.371 10.324 ( 1.626 -2.490 -2.702) 4.018 ======================= Grid point 92 (19/20) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 4.209 7.291 1.751) 8.598 0.902 ( 5.199 9.006 1.005) 10.447 0.976 ( 3.575 6.192 -1.277) 7.263 0.983 ( 3.628 6.284 -1.798) 7.476 1.140 ( 0.446 0.772 0.472) 1.009 1.154 ( 0.470 0.813 -0.241) 0.970 1.215 ( 2.735 4.738 3.364) 6.422 1.257 ( -1.161 -2.011 -0.063) 2.323 1.322 ( -1.405 -2.434 -1.747) 3.310 1.328 ( -0.217 -0.376 -2.313) 2.354 1.358 ( -1.337 -2.316 -2.095) 3.397 1.359 ( 1.578 2.733 -2.132) 3.809 1.417 ( 1.715 2.970 2.339) 4.151 1.433 ( 1.702 2.948 1.133) 3.588 1.551 ( -0.001 -0.001 0.622) 0.622 1.566 ( -0.011 -0.018 3.637) 3.637 1.575 ( -0.522 -0.904 -1.345) 1.703 1.618 ( -0.146 -0.252 -1.263) 1.296 1.764 ( 0.163 0.282 -0.876) 0.935 1.766 ( 0.454 0.787 -0.485) 1.030 1.826 ( 0.010 0.016 0.468) 0.468 1.864 ( 0.008 0.014 -2.312) 2.312 1.929 ( -1.035 -1.792 1.473) 2.540 1.937 ( -2.236 -3.874 0.987) 4.580 2.034 ( 1.303 2.257 0.905) 2.759 2.048 ( 0.881 1.526 -0.689) 1.893 2.182 ( 1.062 1.840 0.481) 2.179 2.187 ( 0.989 1.713 0.044) 1.979 2.206 ( -0.230 -0.399 0.109) 0.473 2.207 ( 0.243 0.422 -0.080) 0.494 3.105 ( 0.661 1.144 0.392) 1.378 3.115 ( 0.345 0.598 -0.574) 0.897 3.192 ( 0.220 0.380 1.107) 1.191 3.216 ( -0.247 -0.427 -1.187) 1.286 3.427 ( 0.602 1.042 0.147) 1.212 3.429 ( 0.559 0.969 -0.011) 1.119 4.078 ( -0.444 -0.769 0.275) 0.930 4.090 ( -0.615 -1.066 -0.924) 1.539 4.229 ( 0.154 0.267 0.451) 0.546 4.231 ( 0.010 0.017 0.225) 0.226 4.273 ( -0.092 -0.160 0.574) 0.603 4.286 ( 0.222 0.385 -0.717) 0.844 4.758 ( 0.477 0.827 0.482) 1.069 4.768 ( 0.415 0.719 -0.551) 0.997 4.818 ( -0.235 -0.407 -0.059) 0.474 4.822 ( -0.094 -0.163 -0.372) 0.417 4.996 ( 0.332 0.575 -0.005) 0.664 4.996 ( 0.336 0.583 0.003) 0.673 5.292 ( 0.186 0.323 0.070) 0.379 5.294 ( 0.202 0.350 -0.062) 0.409 5.307 ( -0.171 -0.296 0.876) 0.940 5.313 ( -0.289 -0.500 0.291) 0.646 5.328 ( -0.194 -0.336 0.142) 0.414 5.331 ( -0.166 -0.287 -0.167) 0.371 5.343 ( -0.076 -0.132 0.373) 0.403 5.348 ( 0.005 0.009 -0.185) 0.185 5.411 ( 0.327 0.566 -0.097) 0.661 5.419 ( 0.218 0.377 -0.733) 0.852 5.838 ( -0.437 -0.756 0.453) 0.984 5.848 ( -0.649 -1.124 -0.501) 1.391 7.395 ( 0.074 0.127 0.132) 0.198 7.398 ( 0.083 0.145 -0.100) 0.195 7.411 ( -0.048 -0.084 0.096) 0.137 7.411 ( -0.124 -0.215 0.039) 0.251 7.857 ( -0.355 -0.615 0.412) 0.821 7.865 ( -0.546 -0.946 -0.345) 1.145 8.653 ( -0.012 -0.020 0.380) 0.381 8.661 ( -0.127 -0.220 -0.371) 0.449 8.734 ( 0.473 0.820 0.920) 1.321 8.758 ( 0.574 0.995 -1.341) 1.766 9.264 ( -0.782 -1.355 0.011) 1.564 9.265 ( -0.803 -1.391 -0.049) 1.607 9.409 ( 0.176 0.306 1.248) 1.297 9.424 ( -0.080 -0.139 0.228) 0.279 9.481 ( 0.324 0.561 2.075) 2.174 9.524 ( 0.512 0.887 -2.029) 2.272 9.567 ( -1.067 -1.849 2.503) 3.290 9.645 ( -1.752 -3.034 -4.760) 5.911 10.057 ( 0.781 1.353 1.440) 2.125 10.072 ( 1.608 2.786 -0.189) 3.222 10.192 ( -0.305 -0.529 2.781) 2.847 10.248 ( -1.288 -2.232 -1.751) 3.115 10.264 ( -0.817 -1.416 -0.635) 1.753 10.271 ( -0.898 -1.555 -0.562) 1.881 ======================= Grid point 93 (20/20) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.07e-04 4.07e-04 4.07e-04 4.07e-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 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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -2.707 4.689 0.748) 5.466 1.007 ( -1.992 3.451 0.034) 3.985 1.036 ( -2.925 5.067 0.963) 5.929 1.060 ( -0.111 0.192 -1.609) 1.625 1.148 ( -0.074 0.129 1.029) 1.039 1.157 ( -0.254 0.440 0.343) 0.613 1.226 ( 0.559 -0.969 3.001) 3.203 1.245 ( -0.090 0.156 -0.776) 0.796 1.268 ( 0.963 -1.668 -2.822) 3.417 1.312 ( -0.643 1.114 -5.144) 5.303 1.356 ( -2.698 4.672 1.840) 5.700 1.387 ( -2.401 4.159 -0.129) 4.804 1.460 ( 0.504 -0.874 0.873) 1.334 1.488 ( 1.274 -2.206 -2.272) 3.414 1.534 ( 2.487 -4.308 0.780) 5.035 1.536 ( 3.530 -6.114 1.194) 7.159 1.586 ( -0.716 1.241 3.471) 3.755 1.625 ( -0.192 0.333 -0.307) 0.492 1.768 ( -0.055 0.095 -0.023) 0.113 1.770 ( -0.204 0.353 0.220) 0.463 1.829 ( -0.173 0.300 -1.823) 1.856 1.840 ( -0.154 0.267 -2.700) 2.717 1.905 ( 0.358 -0.619 1.986) 2.111 1.914 ( 0.596 -1.031 0.755) 1.410 2.059 ( -1.972 3.416 0.354) 3.961 2.069 ( -1.345 2.330 -0.584) 2.753 2.193 ( 0.788 -1.365 0.533) 1.663 2.202 ( -0.237 0.411 -0.012) 0.474 2.208 ( 0.024 -0.041 0.448) 0.451 2.212 ( 0.705 -1.221 -0.292) 1.440 3.119 ( -0.672 1.165 0.001) 1.345 3.122 ( -0.480 0.831 -0.261) 0.994 3.195 ( 0.357 -0.619 0.659) 0.972 3.209 ( 0.602 -1.043 -0.703) 1.394 3.439 ( -0.173 0.299 0.104) 0.361 3.439 ( -0.147 0.255 0.041) 0.297 4.071 ( 0.000 -0.000 0.075) 0.075 4.078 ( 0.304 -0.527 -0.627) 0.874 4.229 ( -0.345 0.598 0.572) 0.897 4.235 ( -0.014 0.025 0.041) 0.050 4.270 ( 0.224 -0.387 0.953) 1.053 4.290 ( 0.004 -0.006 -0.962) 0.962 4.768 ( -1.011 1.751 0.436) 2.068 4.778 ( -0.846 1.465 -0.552) 1.780 4.811 ( 0.887 -1.536 0.108) 1.776 4.819 ( 0.748 -1.295 -0.561) 1.597 5.002 ( -0.094 0.161 -0.002) 0.187 5.002 ( -0.095 0.166 0.001) 0.191 5.296 ( -0.501 0.868 0.135) 1.011 5.299 ( -0.453 0.784 -0.114) 0.912 5.305 ( -0.071 0.123 0.778) 0.791 5.309 ( 0.035 -0.061 0.471) 0.477 5.323 ( 0.514 -0.891 0.186) 1.045 5.327 ( 0.487 -0.843 -0.207) 0.996 5.341 ( 0.020 -0.034 0.408) 0.410 5.348 ( -0.067 0.116 -0.304) 0.332 5.417 ( -0.126 0.218 -0.212) 0.329 5.423 ( 0.103 -0.179 -0.660) 0.692 5.831 ( 0.097 -0.169 0.189) 0.271 5.835 ( 0.263 -0.455 -0.223) 0.571 7.397 ( -0.113 0.196 0.146) 0.270 7.400 ( -0.174 0.302 -0.074) 0.357 7.409 ( 0.158 -0.335 0.027) 0.372 7.409 ( 0.209 -0.300 0.027) 0.367 7.851 ( 0.057 -0.100 0.166) 0.202 7.854 ( 0.182 -0.315 -0.139) 0.389 8.653 ( -0.055 0.096 0.220) 0.246 8.658 ( 0.148 -0.257 -0.245) 0.385 8.743 ( -0.066 0.114 1.041) 1.049 8.769 ( -0.095 0.165 -1.409) 1.421 9.250 ( 0.209 -0.397 -0.010) 0.449 9.250 ( 0.239 -0.380 -0.010) 0.449 9.412 ( -0.429 0.743 1.049) 1.355 9.424 ( 0.131 -0.227 0.016) 0.262 9.490 ( -0.033 0.058 3.846) 3.847 9.528 ( -0.866 1.500 -0.481) 1.797 9.556 ( 0.710 -1.229 -0.411) 1.477 9.606 ( 0.997 -1.727 -4.760) 5.161 10.075 ( -1.379 2.388 2.721) 3.874 10.115 ( -2.215 3.837 -1.187) 4.587 10.184 ( 0.845 -1.464 1.178) 2.060 10.203 ( 0.843 -1.459 -0.621) 1.796 10.246 ( 0.404 -0.699 0.288) 0.857 10.263 ( 1.566 -2.712 -1.314) 3.395 =================== 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 3/16128 10.0 31.559 31.559 23.262 0.000 -0.000 -0.000 3/16128 20.0 7.458 7.458 5.569 0.000 -0.000 -0.000 3/16128 30.0 3.872 3.872 2.923 0.000 -0.000 -0.000 3/16128 40.0 2.584 2.584 1.961 0.000 -0.000 -0.000 3/16128 50.0 1.939 1.939 1.475 0.000 -0.000 -0.000 3/16128 60.0 1.554 1.554 1.184 0.000 -0.000 -0.000 3/16128 70.0 1.300 1.300 0.992 0.000 -0.000 -0.000 3/16128 80.0 1.119 1.119 0.856 0.000 -0.000 -0.000 3/16128 90.0 0.984 0.984 0.755 0.000 -0.000 -0.000 3/16128 100.0 0.880 0.880 0.677 0.000 -0.000 -0.000 3/16128 110.0 0.796 0.796 0.616 0.000 -0.000 -0.000 3/16128 120.0 0.728 0.728 0.565 0.000 -0.000 -0.000 3/16128 130.0 0.671 0.671 0.523 0.000 -0.000 -0.000 3/16128 140.0 0.623 0.623 0.488 0.000 -0.000 -0.000 3/16128 150.0 0.581 0.581 0.458 0.000 -0.000 -0.000 3/16128 160.0 0.545 0.545 0.431 0.000 -0.000 -0.000 3/16128 170.0 0.514 0.514 0.408 0.000 -0.000 -0.000 3/16128 180.0 0.486 0.486 0.387 0.000 -0.000 -0.000 3/16128 190.0 0.461 0.461 0.369 0.000 -0.000 -0.000 3/16128 200.0 0.438 0.438 0.352 0.000 -0.000 -0.000 3/16128 210.0 0.418 0.418 0.337 0.000 -0.000 -0.000 3/16128 220.0 0.399 0.399 0.323 0.000 -0.000 -0.000 3/16128 230.0 0.382 0.382 0.310 0.000 -0.000 -0.000 3/16128 240.0 0.367 0.367 0.299 0.000 -0.000 -0.000 3/16128 250.0 0.353 0.353 0.288 0.000 -0.000 -0.000 3/16128 260.0 0.340 0.340 0.278 0.000 -0.000 -0.000 3/16128 270.0 0.328 0.328 0.269 0.000 -0.000 -0.000 3/16128 280.0 0.316 0.316 0.260 0.000 -0.000 -0.000 3/16128 290.0 0.306 0.306 0.252 0.000 -0.000 -0.000 3/16128 300.0 0.296 0.296 0.245 0.000 -0.000 -0.000 3/16128 310.0 0.287 0.287 0.238 0.000 -0.000 -0.000 3/16128 320.0 0.278 0.278 0.231 0.000 -0.000 -0.000 3/16128 330.0 0.270 0.270 0.225 0.000 -0.000 -0.000 3/16128 340.0 0.262 0.262 0.219 0.000 -0.000 -0.000 3/16128 350.0 0.255 0.255 0.213 0.000 -0.000 -0.000 3/16128 360.0 0.248 0.248 0.208 0.000 -0.000 -0.000 3/16128 370.0 0.242 0.242 0.203 0.000 -0.000 -0.000 3/16128 380.0 0.236 0.236 0.198 0.000 -0.000 -0.000 3/16128 390.0 0.230 0.230 0.193 0.000 -0.000 -0.000 3/16128 400.0 0.224 0.224 0.189 0.000 -0.000 -0.000 3/16128 410.0 0.219 0.219 0.185 0.000 -0.000 -0.000 3/16128 420.0 0.214 0.214 0.181 0.000 -0.000 -0.000 3/16128 430.0 0.209 0.209 0.177 0.000 -0.000 -0.000 3/16128 440.0 0.204 0.204 0.173 0.000 -0.000 -0.000 3/16128 450.0 0.200 0.200 0.170 0.000 -0.000 -0.000 3/16128 460.0 0.196 0.196 0.166 0.000 -0.000 -0.000 3/16128 470.0 0.192 0.192 0.163 0.000 -0.000 -0.000 3/16128 480.0 0.188 0.188 0.160 0.000 -0.000 -0.000 3/16128 490.0 0.184 0.184 0.157 0.000 -0.000 -0.000 3/16128 500.0 0.181 0.181 0.154 0.000 -0.000 -0.000 3/16128 510.0 0.177 0.177 0.151 0.000 -0.000 -0.000 3/16128 520.0 0.174 0.174 0.149 0.000 -0.000 -0.000 3/16128 530.0 0.171 0.171 0.146 0.000 -0.000 -0.000 3/16128 540.0 0.168 0.168 0.144 0.000 -0.000 -0.000 3/16128 550.0 0.165 0.165 0.141 0.000 -0.000 -0.000 3/16128 560.0 0.162 0.162 0.139 0.000 -0.000 -0.000 3/16128 570.0 0.159 0.159 0.137 0.000 -0.000 -0.000 3/16128 580.0 0.157 0.157 0.134 0.000 -0.000 -0.000 3/16128 590.0 0.154 0.154 0.132 0.000 -0.000 -0.000 3/16128 600.0 0.151 0.151 0.130 0.000 -0.000 -0.000 3/16128 610.0 0.149 0.149 0.128 0.000 -0.000 -0.000 3/16128 620.0 0.147 0.147 0.126 0.000 -0.000 -0.000 3/16128 630.0 0.145 0.145 0.125 0.000 -0.000 -0.000 3/16128 640.0 0.142 0.142 0.123 0.000 -0.000 -0.000 3/16128 650.0 0.140 0.140 0.121 0.000 -0.000 -0.000 3/16128 660.0 0.138 0.138 0.119 0.000 -0.000 -0.000 3/16128 670.0 0.136 0.136 0.118 0.000 -0.000 -0.000 3/16128 680.0 0.134 0.134 0.116 0.000 -0.000 -0.000 3/16128 690.0 0.132 0.132 0.114 0.000 -0.000 -0.000 3/16128 700.0 0.130 0.130 0.113 0.000 -0.000 -0.000 3/16128 710.0 0.129 0.129 0.111 0.000 -0.000 -0.000 3/16128 720.0 0.127 0.127 0.110 0.000 -0.000 -0.000 3/16128 730.0 0.125 0.125 0.109 0.000 -0.000 -0.000 3/16128 740.0 0.124 0.124 0.107 0.000 -0.000 -0.000 3/16128 750.0 0.122 0.122 0.106 0.000 -0.000 -0.000 3/16128 760.0 0.120 0.120 0.105 0.000 -0.000 -0.000 3/16128 770.0 0.119 0.119 0.103 0.000 -0.000 -0.000 3/16128 780.0 0.117 0.117 0.102 0.000 -0.000 -0.000 3/16128 790.0 0.116 0.116 0.101 0.000 -0.000 -0.000 3/16128 800.0 0.115 0.115 0.100 0.000 -0.000 -0.000 3/16128 810.0 0.113 0.113 0.099 0.000 -0.000 -0.000 3/16128 820.0 0.112 0.112 0.097 0.000 -0.000 -0.000 3/16128 830.0 0.111 0.111 0.096 0.000 -0.000 -0.000 3/16128 840.0 0.109 0.109 0.095 0.000 -0.000 -0.000 3/16128 850.0 0.108 0.108 0.094 0.000 -0.000 -0.000 3/16128 860.0 0.107 0.107 0.093 0.000 -0.000 -0.000 3/16128 870.0 0.106 0.106 0.092 0.000 -0.000 -0.000 3/16128 880.0 0.104 0.104 0.091 0.000 -0.000 -0.000 3/16128 890.0 0.103 0.103 0.090 0.000 -0.000 -0.000 3/16128 900.0 0.102 0.102 0.089 0.000 -0.000 -0.000 3/16128 910.0 0.101 0.101 0.088 0.000 -0.000 -0.000 3/16128 920.0 0.100 0.100 0.087 0.000 -0.000 -0.000 3/16128 930.0 0.099 0.099 0.087 0.000 -0.000 -0.000 3/16128 940.0 0.098 0.098 0.086 0.000 -0.000 -0.000 3/16128 950.0 0.097 0.097 0.085 0.000 -0.000 -0.000 3/16128 960.0 0.096 0.096 0.084 0.000 -0.000 -0.000 3/16128 970.0 0.095 0.095 0.083 0.000 -0.000 -0.000 3/16128 980.0 0.094 0.094 0.082 0.000 -0.000 -0.000 3/16128 990.0 0.093 0.093 0.082 0.000 -0.000 -0.000 3/16128 1000.0 0.092 0.092 0.081 0.000 -0.000 -0.000 3/16128 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:19:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|