----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:05:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.888772090000000 3.888772090000000 6.764975550000000 b 3.888772090000000 -3.888772090000000 6.764975550000000 c 3.888772090000000 3.888772090000000 -6.764975550000000 Atomic positions (fractional): *1 S 0.98423498358926 0.48423498358926 0.20018448835654 32.065 2 S 0.71594950476728 0.21594950476728 0.20018448835654 32.065 3 S 0.01576501641074 0.51576501641074 0.79981551164346 32.065 4 S 0.51576501641074 0.71594950476728 0.50000000000000 32.065 5 S 0.21594950476728 0.01576501641074 0.50000000000000 32.065 6 S 0.48423498358926 0.28405049523272 0.50000000000000 32.065 7 S 0.78405049523272 0.98423498358926 0.50000000000000 32.065 8 S 0.28405049523272 0.78405049523272 0.79981551164346 32.065 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 *11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 *13 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 14 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 *15 Nd 0.83909970822638 0.66090029177362 0.50000000000000 144.242 16 Nd 0.66090029177362 0.16090029177362 0.82180058354724 144.242 17 Nd 0.33909970822638 0.83909970822638 0.17819941645276 144.242 18 Nd 0.16090029177362 0.33909970822638 0.50000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.777544180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.777544180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.529951100000000 Atomic positions (fractional): *1 S 0.35009224417827 0.85009224417827 0.13414273941099 32.065 > 1 2 S 0.85009224417827 0.35009224417827 0.36585726058901 32.065 > 2 3 S 0.14990775582173 0.64990775582173 0.36585726058901 32.065 > 3 4 S 0.35009224417827 0.14990775582173 0.36585726058901 32.065 > 4 5 S 0.64990775582173 0.85009224417827 0.36585726058901 32.065 > 5 6 S 0.14990775582173 0.35009224417827 0.13414273941099 32.065 > 6 7 S 0.85009224417827 0.64990775582173 0.13414273941099 32.065 > 7 8 S 0.64990775582173 0.14990775582173 0.13414273941099 32.065 > 8 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 9 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 10 11 S 0.85009224417827 0.35009224417827 0.63414273941099 32.065 > 1 12 S 0.35009224417827 0.85009224417827 0.86585726058901 32.065 > 2 13 S 0.64990775582173 0.14990775582173 0.86585726058901 32.065 > 3 14 S 0.85009224417827 0.64990775582173 0.86585726058901 32.065 > 4 15 S 0.14990775582173 0.35009224417827 0.86585726058901 32.065 > 5 16 S 0.64990775582173 0.85009224417827 0.63414273941099 32.065 > 6 17 S 0.35009224417827 0.14990775582173 0.63414273941099 32.065 > 7 18 S 0.14990775582173 0.64990775582173 0.63414273941099 32.065 > 8 19 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 9 20 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 10 *21 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 11 22 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 12 23 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 11 24 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 12 *25 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 13 26 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 14 27 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 13 28 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 14 *29 Nd 0.66090029177362 0.83909970822638 0.00000000000000 144.242 > 15 30 Nd 0.16090029177362 0.66090029177362 0.00000000000000 144.242 > 16 31 Nd 0.83909970822638 0.33909970822638 0.00000000000000 144.242 > 17 32 Nd 0.33909970822638 0.16090029177362 0.00000000000000 144.242 > 18 33 Nd 0.16090029177362 0.33909970822638 0.50000000000000 144.242 > 15 34 Nd 0.66090029177362 0.16090029177362 0.50000000000000 144.242 > 16 35 Nd 0.33909970822638 0.83909970822638 0.50000000000000 144.242 > 17 36 Nd 0.83909970822638 0.66090029177362 0.50000000000000 144.242 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.555088359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.555088359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.529951100000000 Atomic positions (fractional): *1 S 0.17504612208914 0.42504612208914 0.13414273941099 32.065 > 1 2 S 0.67504612208914 0.42504612208914 0.13414273941099 32.065 > 1 3 S 0.17504612208914 0.92504612208914 0.13414273941099 32.065 > 1 4 S 0.67504612208914 0.92504612208914 0.13414273941099 32.065 > 1 5 S 0.42504612208914 0.17504612208914 0.36585726058901 32.065 > 2 6 S 0.92504612208914 0.17504612208914 0.36585726058901 32.065 > 2 7 S 0.42504612208914 0.67504612208914 0.36585726058901 32.065 > 2 8 S 0.92504612208914 0.67504612208914 0.36585726058901 32.065 > 2 9 S 0.07495387791086 0.32495387791086 0.36585726058901 32.065 > 3 10 S 0.57495387791086 0.32495387791086 0.36585726058901 32.065 > 3 11 S 0.07495387791086 0.82495387791086 0.36585726058901 32.065 > 3 12 S 0.57495387791086 0.82495387791086 0.36585726058901 32.065 > 3 13 S 0.17504612208914 0.07495387791086 0.36585726058901 32.065 > 4 14 S 0.67504612208914 0.07495387791086 0.36585726058901 32.065 > 4 15 S 0.17504612208914 0.57495387791086 0.36585726058901 32.065 > 4 16 S 0.67504612208914 0.57495387791086 0.36585726058901 32.065 > 4 17 S 0.32495387791086 0.42504612208914 0.36585726058901 32.065 > 5 18 S 0.82495387791086 0.42504612208914 0.36585726058901 32.065 > 5 19 S 0.32495387791086 0.92504612208914 0.36585726058901 32.065 > 5 20 S 0.82495387791086 0.92504612208914 0.36585726058901 32.065 > 5 21 S 0.07495387791086 0.17504612208914 0.13414273941099 32.065 > 6 22 S 0.57495387791086 0.17504612208914 0.13414273941099 32.065 > 6 23 S 0.07495387791086 0.67504612208914 0.13414273941099 32.065 > 6 24 S 0.57495387791086 0.67504612208914 0.13414273941099 32.065 > 6 25 S 0.42504612208914 0.32495387791086 0.13414273941099 32.065 > 7 26 S 0.92504612208914 0.32495387791086 0.13414273941099 32.065 > 7 27 S 0.42504612208914 0.82495387791086 0.13414273941099 32.065 > 7 28 S 0.92504612208914 0.82495387791086 0.13414273941099 32.065 > 7 29 S 0.32495387791086 0.07495387791086 0.13414273941099 32.065 > 8 30 S 0.82495387791086 0.07495387791086 0.13414273941099 32.065 > 8 31 S 0.32495387791086 0.57495387791086 0.13414273941099 32.065 > 8 32 S 0.82495387791086 0.57495387791086 0.13414273941099 32.065 > 8 *33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 9 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 9 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 9 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 9 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 10 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 10 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 10 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 10 41 S 0.42504612208914 0.17504612208914 0.63414273941099 32.065 > 1 42 S 0.92504612208914 0.17504612208914 0.63414273941099 32.065 > 1 43 S 0.42504612208914 0.67504612208914 0.63414273941099 32.065 > 1 44 S 0.92504612208914 0.67504612208914 0.63414273941099 32.065 > 1 45 S 0.17504612208914 0.42504612208914 0.86585726058901 32.065 > 2 46 S 0.67504612208914 0.42504612208914 0.86585726058901 32.065 > 2 47 S 0.17504612208914 0.92504612208914 0.86585726058901 32.065 > 2 48 S 0.67504612208914 0.92504612208914 0.86585726058901 32.065 > 2 49 S 0.32495387791086 0.07495387791086 0.86585726058901 32.065 > 3 50 S 0.82495387791086 0.07495387791086 0.86585726058901 32.065 > 3 51 S 0.32495387791086 0.57495387791086 0.86585726058901 32.065 > 3 52 S 0.82495387791086 0.57495387791086 0.86585726058901 32.065 > 3 53 S 0.42504612208914 0.32495387791086 0.86585726058901 32.065 > 4 54 S 0.92504612208914 0.32495387791086 0.86585726058901 32.065 > 4 55 S 0.42504612208914 0.82495387791086 0.86585726058901 32.065 > 4 56 S 0.92504612208914 0.82495387791086 0.86585726058901 32.065 > 4 57 S 0.07495387791086 0.17504612208914 0.86585726058901 32.065 > 5 58 S 0.57495387791086 0.17504612208914 0.86585726058901 32.065 > 5 59 S 0.07495387791086 0.67504612208914 0.86585726058901 32.065 > 5 60 S 0.57495387791086 0.67504612208914 0.86585726058901 32.065 > 5 61 S 0.32495387791086 0.42504612208914 0.63414273941099 32.065 > 6 62 S 0.82495387791086 0.42504612208914 0.63414273941099 32.065 > 6 63 S 0.32495387791086 0.92504612208914 0.63414273941099 32.065 > 6 64 S 0.82495387791086 0.92504612208914 0.63414273941099 32.065 > 6 65 S 0.17504612208914 0.07495387791086 0.63414273941099 32.065 > 7 66 S 0.67504612208914 0.07495387791086 0.63414273941099 32.065 > 7 67 S 0.17504612208914 0.57495387791086 0.63414273941099 32.065 > 7 68 S 0.67504612208914 0.57495387791086 0.63414273941099 32.065 > 7 69 S 0.07495387791086 0.32495387791086 0.63414273941099 32.065 > 8 70 S 0.57495387791086 0.32495387791086 0.63414273941099 32.065 > 8 71 S 0.07495387791086 0.82495387791086 0.63414273941099 32.065 > 8 72 S 0.57495387791086 0.82495387791086 0.63414273941099 32.065 > 8 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 9 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 9 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 9 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 9 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 10 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 10 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 10 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 10 *81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 11 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 11 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 11 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 11 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 12 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 12 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 12 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 12 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 11 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 11 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 11 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 11 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 12 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 12 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 12 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 12 *97 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 13 98 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 13 99 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 13 100 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 13 101 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 14 102 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 14 103 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 14 104 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 14 105 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 13 106 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 13 107 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 13 108 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 13 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 14 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 14 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 14 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 14 *113 Nd 0.33045014588681 0.41954985411319 0.00000000000000 144.242 > 15 114 Nd 0.83045014588681 0.41954985411319 0.00000000000000 144.242 > 15 115 Nd 0.33045014588681 0.91954985411319 0.00000000000000 144.242 > 15 116 Nd 0.83045014588681 0.91954985411319 0.00000000000000 144.242 > 15 117 Nd 0.08045014588681 0.33045014588681 0.00000000000000 144.242 > 16 118 Nd 0.58045014588681 0.33045014588681 0.00000000000000 144.242 > 16 119 Nd 0.08045014588681 0.83045014588681 0.00000000000000 144.242 > 16 120 Nd 0.58045014588681 0.83045014588681 0.00000000000000 144.242 > 16 121 Nd 0.41954985411319 0.16954985411319 0.00000000000000 144.242 > 17 122 Nd 0.91954985411319 0.16954985411319 0.00000000000000 144.242 > 17 123 Nd 0.41954985411319 0.66954985411319 0.00000000000000 144.242 > 17 124 Nd 0.91954985411319 0.66954985411319 0.00000000000000 144.242 > 17 125 Nd 0.16954985411319 0.08045014588681 0.00000000000000 144.242 > 18 126 Nd 0.66954985411319 0.08045014588681 0.00000000000000 144.242 > 18 127 Nd 0.16954985411319 0.58045014588681 0.00000000000000 144.242 > 18 128 Nd 0.66954985411319 0.58045014588681 0.00000000000000 144.242 > 18 129 Nd 0.08045014588681 0.16954985411319 0.50000000000000 144.242 > 15 130 Nd 0.58045014588681 0.16954985411319 0.50000000000000 144.242 > 15 131 Nd 0.08045014588681 0.66954985411319 0.50000000000000 144.242 > 15 132 Nd 0.58045014588681 0.66954985411319 0.50000000000000 144.242 > 15 133 Nd 0.33045014588681 0.08045014588681 0.50000000000000 144.242 > 16 134 Nd 0.83045014588681 0.08045014588681 0.50000000000000 144.242 > 16 135 Nd 0.33045014588681 0.58045014588681 0.50000000000000 144.242 > 16 136 Nd 0.83045014588681 0.58045014588681 0.50000000000000 144.242 > 16 137 Nd 0.16954985411319 0.41954985411319 0.50000000000000 144.242 > 17 138 Nd 0.66954985411319 0.41954985411319 0.50000000000000 144.242 > 17 139 Nd 0.16954985411319 0.91954985411319 0.50000000000000 144.242 > 17 140 Nd 0.66954985411319 0.91954985411319 0.50000000000000 144.242 > 17 141 Nd 0.41954985411319 0.33045014588681 0.50000000000000 144.242 > 18 142 Nd 0.91954985411319 0.33045014588681 0.50000000000000 144.242 > 18 143 Nd 0.41954985411319 0.83045014588681 0.50000000000000 144.242 > 18 144 Nd 0.91954985411319 0.83045014588681 0.50000000000000 144.242 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5870168 0.0000000 0.0000000 0.0000000 7.5870168 0.0000000 0.0000000 0.0000000 7.2437684 -------------------------- Born effective charges -------------------------- 1 S -2.4398387 -0.2946367 -0.2572960 -0.2946367 -2.4398387 -0.2572960 -0.2116805 -0.2116805 -2.8065417 2 S -2.4398387 -0.2946367 0.2572960 -0.2946367 -2.4398387 0.2572960 0.2116805 0.2116805 -2.8065417 3 S -2.4398387 -0.2946367 -0.2572960 -0.2946367 -2.4398387 -0.2572960 -0.2116805 -0.2116805 -2.8065417 4 S -2.4398387 0.2946367 0.2572960 0.2946367 -2.4398387 -0.2572960 0.2116805 -0.2116805 -2.8065417 5 S -2.4398387 0.2946367 -0.2572960 0.2946367 -2.4398387 0.2572960 -0.2116805 0.2116805 -2.8065417 6 S -2.4398387 0.2946367 0.2572960 0.2946367 -2.4398387 -0.2572960 0.2116805 -0.2116805 -2.8065417 7 S -2.4398387 0.2946367 -0.2572960 0.2946367 -2.4398387 0.2572960 -0.2116805 0.2116805 -2.8065417 8 S -2.4398387 -0.2946367 0.2572960 -0.2946367 -2.4398387 0.2572960 0.2116805 0.2116805 -2.8065417 9 S -3.2760145 0.2745730 0.0000000 -0.2745730 -3.2760145 0.0000000 0.0000000 0.0000000 -1.7332170 10 S -3.2760145 -0.2745730 0.0000000 0.2745730 -3.2760145 0.0000000 0.0000000 0.0000000 -1.7332170 11 Zn 1.5597352 0.0000000 0.0000000 0.0000000 1.5597352 0.0000000 0.0000000 0.0000000 3.0708694 12 Zn 1.5597352 0.0000000 0.0000000 0.0000000 1.5597352 0.0000000 0.0000000 0.0000000 3.0708694 13 Ba 2.6677211 0.0000000 0.0000000 0.0000000 2.6677211 0.0000000 0.0000000 0.0000000 3.4394616 14 Ba 2.6677211 0.0000000 0.0000000 0.0000000 2.6677211 0.0000000 0.0000000 0.0000000 3.4394616 15 Nd 4.4039566 -0.2676078 0.0000000 -0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 16 Nd 4.4039566 0.2676078 0.0000000 0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 17 Nd 4.4039566 0.2676078 0.0000000 0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 18 Nd 4.4039566 -0.2676078 0.0000000 -0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 14112/14112 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.013 Solver_block: 100 / 160 - Time: 0.407 Solver_block: 160 / 160 - Time: 0.288 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.721 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 14112/14112 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), 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 02:05:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:05:15]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.888772090000000 3.888772090000000 6.764975550000000 b 3.888772090000000 -3.888772090000000 6.764975550000000 c 3.888772090000000 3.888772090000000 -6.764975550000000 Atomic positions (fractional): 1 S 0.98423498358926 0.48423498358926 0.20018448835654 32.065 2 S 0.71594950476728 0.21594950476728 0.20018448835654 32.065 3 S 0.01576501641074 0.51576501641074 0.79981551164346 32.065 4 S 0.51576501641074 0.71594950476728 0.50000000000000 32.065 5 S 0.21594950476728 0.01576501641074 0.50000000000000 32.065 6 S 0.48423498358926 0.28405049523272 0.50000000000000 32.065 7 S 0.78405049523272 0.98423498358926 0.50000000000000 32.065 8 S 0.28405049523272 0.78405049523272 0.79981551164346 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 13 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 14 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 15 Nd 0.83909970822638 0.66090029177362 0.50000000000000 144.242 16 Nd 0.66090029177362 0.16090029177362 0.82180058354724 144.242 17 Nd 0.33909970822638 0.83909970822638 0.17819941645276 144.242 18 Nd 0.16090029177362 0.33909970822638 0.50000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.555088359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.555088359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.529951100000000 Atomic positions (fractional): 1 S 0.17504612208914 0.42504612208914 0.13414273941099 32.065 > 1 2 S 0.67504612208914 0.42504612208914 0.13414273941099 32.065 > 1 3 S 0.17504612208914 0.92504612208914 0.13414273941099 32.065 > 1 4 S 0.67504612208914 0.92504612208914 0.13414273941099 32.065 > 1 5 S 0.42504612208914 0.17504612208914 0.36585726058901 32.065 > 5 6 S 0.92504612208914 0.17504612208914 0.36585726058901 32.065 > 5 7 S 0.42504612208914 0.67504612208914 0.36585726058901 32.065 > 5 8 S 0.92504612208914 0.67504612208914 0.36585726058901 32.065 > 5 9 S 0.07495387791086 0.32495387791086 0.36585726058901 32.065 > 9 10 S 0.57495387791086 0.32495387791086 0.36585726058901 32.065 > 9 11 S 0.07495387791086 0.82495387791086 0.36585726058901 32.065 > 9 12 S 0.57495387791086 0.82495387791086 0.36585726058901 32.065 > 9 13 S 0.17504612208914 0.07495387791086 0.36585726058901 32.065 > 13 14 S 0.67504612208914 0.07495387791086 0.36585726058901 32.065 > 13 15 S 0.17504612208914 0.57495387791086 0.36585726058901 32.065 > 13 16 S 0.67504612208914 0.57495387791086 0.36585726058901 32.065 > 13 17 S 0.32495387791086 0.42504612208914 0.36585726058901 32.065 > 17 18 S 0.82495387791086 0.42504612208914 0.36585726058901 32.065 > 17 19 S 0.32495387791086 0.92504612208914 0.36585726058901 32.065 > 17 20 S 0.82495387791086 0.92504612208914 0.36585726058901 32.065 > 17 21 S 0.07495387791086 0.17504612208914 0.13414273941099 32.065 > 21 22 S 0.57495387791086 0.17504612208914 0.13414273941099 32.065 > 21 23 S 0.07495387791086 0.67504612208914 0.13414273941099 32.065 > 21 24 S 0.57495387791086 0.67504612208914 0.13414273941099 32.065 > 21 25 S 0.42504612208914 0.32495387791086 0.13414273941099 32.065 > 25 26 S 0.92504612208914 0.32495387791086 0.13414273941099 32.065 > 25 27 S 0.42504612208914 0.82495387791086 0.13414273941099 32.065 > 25 28 S 0.92504612208914 0.82495387791086 0.13414273941099 32.065 > 25 29 S 0.32495387791086 0.07495387791086 0.13414273941099 32.065 > 29 30 S 0.82495387791086 0.07495387791086 0.13414273941099 32.065 > 29 31 S 0.32495387791086 0.57495387791086 0.13414273941099 32.065 > 29 32 S 0.82495387791086 0.57495387791086 0.13414273941099 32.065 > 29 33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 37 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 37 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 37 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 37 41 S 0.42504612208914 0.17504612208914 0.63414273941099 32.065 > 1 42 S 0.92504612208914 0.17504612208914 0.63414273941099 32.065 > 1 43 S 0.42504612208914 0.67504612208914 0.63414273941099 32.065 > 1 44 S 0.92504612208914 0.67504612208914 0.63414273941099 32.065 > 1 45 S 0.17504612208914 0.42504612208914 0.86585726058901 32.065 > 5 46 S 0.67504612208914 0.42504612208914 0.86585726058901 32.065 > 5 47 S 0.17504612208914 0.92504612208914 0.86585726058901 32.065 > 5 48 S 0.67504612208914 0.92504612208914 0.86585726058901 32.065 > 5 49 S 0.32495387791086 0.07495387791086 0.86585726058901 32.065 > 9 50 S 0.82495387791086 0.07495387791086 0.86585726058901 32.065 > 9 51 S 0.32495387791086 0.57495387791086 0.86585726058901 32.065 > 9 52 S 0.82495387791086 0.57495387791086 0.86585726058901 32.065 > 9 53 S 0.42504612208914 0.32495387791086 0.86585726058901 32.065 > 13 54 S 0.92504612208914 0.32495387791086 0.86585726058901 32.065 > 13 55 S 0.42504612208914 0.82495387791086 0.86585726058901 32.065 > 13 56 S 0.92504612208914 0.82495387791086 0.86585726058901 32.065 > 13 57 S 0.07495387791086 0.17504612208914 0.86585726058901 32.065 > 17 58 S 0.57495387791086 0.17504612208914 0.86585726058901 32.065 > 17 59 S 0.07495387791086 0.67504612208914 0.86585726058901 32.065 > 17 60 S 0.57495387791086 0.67504612208914 0.86585726058901 32.065 > 17 61 S 0.32495387791086 0.42504612208914 0.63414273941099 32.065 > 21 62 S 0.82495387791086 0.42504612208914 0.63414273941099 32.065 > 21 63 S 0.32495387791086 0.92504612208914 0.63414273941099 32.065 > 21 64 S 0.82495387791086 0.92504612208914 0.63414273941099 32.065 > 21 65 S 0.17504612208914 0.07495387791086 0.63414273941099 32.065 > 25 66 S 0.67504612208914 0.07495387791086 0.63414273941099 32.065 > 25 67 S 0.17504612208914 0.57495387791086 0.63414273941099 32.065 > 25 68 S 0.67504612208914 0.57495387791086 0.63414273941099 32.065 > 25 69 S 0.07495387791086 0.32495387791086 0.63414273941099 32.065 > 29 70 S 0.57495387791086 0.32495387791086 0.63414273941099 32.065 > 29 71 S 0.07495387791086 0.82495387791086 0.63414273941099 32.065 > 29 72 S 0.57495387791086 0.82495387791086 0.63414273941099 32.065 > 29 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 33 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 33 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 33 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 33 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 37 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 37 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 81 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 81 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 81 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 85 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 85 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 85 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 81 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 81 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 81 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 81 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 85 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 85 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 85 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 85 97 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 97 101 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 101 102 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 101 103 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 101 104 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 101 105 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 97 106 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 97 107 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 97 108 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 97 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 101 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 101 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 101 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 101 113 Nd 0.33045014588681 0.41954985411319 0.00000000000000 144.242 > 113 114 Nd 0.83045014588681 0.41954985411319 0.00000000000000 144.242 > 113 115 Nd 0.33045014588681 0.91954985411319 0.00000000000000 144.242 > 113 116 Nd 0.83045014588681 0.91954985411319 0.00000000000000 144.242 > 113 117 Nd 0.08045014588681 0.33045014588681 0.00000000000000 144.242 > 117 118 Nd 0.58045014588681 0.33045014588681 0.00000000000000 144.242 > 117 119 Nd 0.08045014588681 0.83045014588681 0.00000000000000 144.242 > 117 120 Nd 0.58045014588681 0.83045014588681 0.00000000000000 144.242 > 117 121 Nd 0.41954985411319 0.16954985411319 0.00000000000000 144.242 > 121 122 Nd 0.91954985411319 0.16954985411319 0.00000000000000 144.242 > 121 123 Nd 0.41954985411319 0.66954985411319 0.00000000000000 144.242 > 121 124 Nd 0.91954985411319 0.66954985411319 0.00000000000000 144.242 > 121 125 Nd 0.16954985411319 0.08045014588681 0.00000000000000 144.242 > 125 126 Nd 0.66954985411319 0.08045014588681 0.00000000000000 144.242 > 125 127 Nd 0.16954985411319 0.58045014588681 0.00000000000000 144.242 > 125 128 Nd 0.66954985411319 0.58045014588681 0.00000000000000 144.242 > 125 129 Nd 0.08045014588681 0.16954985411319 0.50000000000000 144.242 > 113 130 Nd 0.58045014588681 0.16954985411319 0.50000000000000 144.242 > 113 131 Nd 0.08045014588681 0.66954985411319 0.50000000000000 144.242 > 113 132 Nd 0.58045014588681 0.66954985411319 0.50000000000000 144.242 > 113 133 Nd 0.33045014588681 0.08045014588681 0.50000000000000 144.242 > 117 134 Nd 0.83045014588681 0.08045014588681 0.50000000000000 144.242 > 117 135 Nd 0.33045014588681 0.58045014588681 0.50000000000000 144.242 > 117 136 Nd 0.83045014588681 0.58045014588681 0.50000000000000 144.242 > 117 137 Nd 0.16954985411319 0.41954985411319 0.50000000000000 144.242 > 121 138 Nd 0.66954985411319 0.41954985411319 0.50000000000000 144.242 > 121 139 Nd 0.16954985411319 0.91954985411319 0.50000000000000 144.242 > 121 140 Nd 0.66954985411319 0.91954985411319 0.50000000000000 144.242 > 121 141 Nd 0.41954985411319 0.33045014588681 0.50000000000000 144.242 > 125 142 Nd 0.91954985411319 0.33045014588681 0.50000000000000 144.242 > 125 143 Nd 0.41954985411319 0.83045014588681 0.50000000000000 144.242 > 125 144 Nd 0.91954985411319 0.83045014588681 0.50000000000000 144.242 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5870168 0.0000000 0.0000000 0.0000000 7.5870168 0.0000000 0.0000000 0.0000000 7.2437684 -------------------------- Born effective charges -------------------------- 1 S -2.4398387 -0.2946367 -0.2572960 -0.2946367 -2.4398387 -0.2572960 -0.2116805 -0.2116805 -2.8065417 2 S -2.4398387 -0.2946367 0.2572960 -0.2946367 -2.4398387 0.2572960 0.2116805 0.2116805 -2.8065417 3 S -2.4398387 -0.2946367 -0.2572960 -0.2946367 -2.4398387 -0.2572960 -0.2116805 -0.2116805 -2.8065417 4 S -2.4398387 0.2946367 0.2572960 0.2946367 -2.4398387 -0.2572960 0.2116805 -0.2116805 -2.8065417 5 S -2.4398387 0.2946367 -0.2572960 0.2946367 -2.4398387 0.2572960 -0.2116805 0.2116805 -2.8065417 6 S -2.4398387 0.2946367 0.2572960 0.2946367 -2.4398387 -0.2572960 0.2116805 -0.2116805 -2.8065417 7 S -2.4398387 0.2946367 -0.2572960 0.2946367 -2.4398387 0.2572960 -0.2116805 0.2116805 -2.8065417 8 S -2.4398387 -0.2946367 0.2572960 -0.2946367 -2.4398387 0.2572960 0.2116805 0.2116805 -2.8065417 9 S -3.2760145 0.2745730 0.0000000 -0.2745730 -3.2760145 0.0000000 0.0000000 0.0000000 -1.7332170 10 S -3.2760145 -0.2745730 0.0000000 0.2745730 -3.2760145 0.0000000 0.0000000 0.0000000 -1.7332170 11 Zn 1.5597352 0.0000000 0.0000000 0.0000000 1.5597352 0.0000000 0.0000000 0.0000000 3.0708694 12 Zn 1.5597352 0.0000000 0.0000000 0.0000000 1.5597352 0.0000000 0.0000000 0.0000000 3.0708694 13 Ba 2.6677211 0.0000000 0.0000000 0.0000000 2.6677211 0.0000000 0.0000000 0.0000000 3.4394616 14 Ba 2.6677211 0.0000000 0.0000000 0.0000000 2.6677211 0.0000000 0.0000000 0.0000000 3.4394616 15 Nd 4.4039566 -0.2676078 0.0000000 -0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 16 Nd 4.4039566 0.2676078 0.0000000 0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 17 Nd 4.4039566 0.2676078 0.0000000 0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 18 Nd 4.4039566 -0.2676078 0.0000000 -0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:05:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:05:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.888772090000000 3.888772090000000 6.764975550000000 b 3.888772090000000 -3.888772090000000 6.764975550000000 c 3.888772090000000 3.888772090000000 -6.764975550000000 Atomic positions (fractional): 1 S 0.98423498358926 0.48423498358926 0.20018448835654 32.065 2 S 0.71594950476728 0.21594950476728 0.20018448835654 32.065 3 S 0.01576501641074 0.51576501641074 0.79981551164346 32.065 4 S 0.51576501641074 0.71594950476728 0.50000000000000 32.065 5 S 0.21594950476728 0.01576501641074 0.50000000000000 32.065 6 S 0.48423498358926 0.28405049523272 0.50000000000000 32.065 7 S 0.78405049523272 0.98423498358926 0.50000000000000 32.065 8 S 0.28405049523272 0.78405049523272 0.79981551164346 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 13 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 14 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 15 Nd 0.83909970822638 0.66090029177362 0.50000000000000 144.242 16 Nd 0.66090029177362 0.16090029177362 0.82180058354724 144.242 17 Nd 0.33909970822638 0.83909970822638 0.17819941645276 144.242 18 Nd 0.16090029177362 0.33909970822638 0.50000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.555088359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.555088359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.529951100000000 Atomic positions (fractional): 1 S 0.17504612208914 0.42504612208914 0.13414273941099 32.065 > 1 2 S 0.67504612208914 0.42504612208914 0.13414273941099 32.065 > 1 3 S 0.17504612208914 0.92504612208914 0.13414273941099 32.065 > 1 4 S 0.67504612208914 0.92504612208914 0.13414273941099 32.065 > 1 5 S 0.42504612208914 0.17504612208914 0.36585726058901 32.065 > 5 6 S 0.92504612208914 0.17504612208914 0.36585726058901 32.065 > 5 7 S 0.42504612208914 0.67504612208914 0.36585726058901 32.065 > 5 8 S 0.92504612208914 0.67504612208914 0.36585726058901 32.065 > 5 9 S 0.07495387791086 0.32495387791086 0.36585726058901 32.065 > 9 10 S 0.57495387791086 0.32495387791086 0.36585726058901 32.065 > 9 11 S 0.07495387791086 0.82495387791086 0.36585726058901 32.065 > 9 12 S 0.57495387791086 0.82495387791086 0.36585726058901 32.065 > 9 13 S 0.17504612208914 0.07495387791086 0.36585726058901 32.065 > 13 14 S 0.67504612208914 0.07495387791086 0.36585726058901 32.065 > 13 15 S 0.17504612208914 0.57495387791086 0.36585726058901 32.065 > 13 16 S 0.67504612208914 0.57495387791086 0.36585726058901 32.065 > 13 17 S 0.32495387791086 0.42504612208914 0.36585726058901 32.065 > 17 18 S 0.82495387791086 0.42504612208914 0.36585726058901 32.065 > 17 19 S 0.32495387791086 0.92504612208914 0.36585726058901 32.065 > 17 20 S 0.82495387791086 0.92504612208914 0.36585726058901 32.065 > 17 21 S 0.07495387791086 0.17504612208914 0.13414273941099 32.065 > 21 22 S 0.57495387791086 0.17504612208914 0.13414273941099 32.065 > 21 23 S 0.07495387791086 0.67504612208914 0.13414273941099 32.065 > 21 24 S 0.57495387791086 0.67504612208914 0.13414273941099 32.065 > 21 25 S 0.42504612208914 0.32495387791086 0.13414273941099 32.065 > 25 26 S 0.92504612208914 0.32495387791086 0.13414273941099 32.065 > 25 27 S 0.42504612208914 0.82495387791086 0.13414273941099 32.065 > 25 28 S 0.92504612208914 0.82495387791086 0.13414273941099 32.065 > 25 29 S 0.32495387791086 0.07495387791086 0.13414273941099 32.065 > 29 30 S 0.82495387791086 0.07495387791086 0.13414273941099 32.065 > 29 31 S 0.32495387791086 0.57495387791086 0.13414273941099 32.065 > 29 32 S 0.82495387791086 0.57495387791086 0.13414273941099 32.065 > 29 33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 37 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 37 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 37 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 37 41 S 0.42504612208914 0.17504612208914 0.63414273941099 32.065 > 1 42 S 0.92504612208914 0.17504612208914 0.63414273941099 32.065 > 1 43 S 0.42504612208914 0.67504612208914 0.63414273941099 32.065 > 1 44 S 0.92504612208914 0.67504612208914 0.63414273941099 32.065 > 1 45 S 0.17504612208914 0.42504612208914 0.86585726058901 32.065 > 5 46 S 0.67504612208914 0.42504612208914 0.86585726058901 32.065 > 5 47 S 0.17504612208914 0.92504612208914 0.86585726058901 32.065 > 5 48 S 0.67504612208914 0.92504612208914 0.86585726058901 32.065 > 5 49 S 0.32495387791086 0.07495387791086 0.86585726058901 32.065 > 9 50 S 0.82495387791086 0.07495387791086 0.86585726058901 32.065 > 9 51 S 0.32495387791086 0.57495387791086 0.86585726058901 32.065 > 9 52 S 0.82495387791086 0.57495387791086 0.86585726058901 32.065 > 9 53 S 0.42504612208914 0.32495387791086 0.86585726058901 32.065 > 13 54 S 0.92504612208914 0.32495387791086 0.86585726058901 32.065 > 13 55 S 0.42504612208914 0.82495387791086 0.86585726058901 32.065 > 13 56 S 0.92504612208914 0.82495387791086 0.86585726058901 32.065 > 13 57 S 0.07495387791086 0.17504612208914 0.86585726058901 32.065 > 17 58 S 0.57495387791086 0.17504612208914 0.86585726058901 32.065 > 17 59 S 0.07495387791086 0.67504612208914 0.86585726058901 32.065 > 17 60 S 0.57495387791086 0.67504612208914 0.86585726058901 32.065 > 17 61 S 0.32495387791086 0.42504612208914 0.63414273941099 32.065 > 21 62 S 0.82495387791086 0.42504612208914 0.63414273941099 32.065 > 21 63 S 0.32495387791086 0.92504612208914 0.63414273941099 32.065 > 21 64 S 0.82495387791086 0.92504612208914 0.63414273941099 32.065 > 21 65 S 0.17504612208914 0.07495387791086 0.63414273941099 32.065 > 25 66 S 0.67504612208914 0.07495387791086 0.63414273941099 32.065 > 25 67 S 0.17504612208914 0.57495387791086 0.63414273941099 32.065 > 25 68 S 0.67504612208914 0.57495387791086 0.63414273941099 32.065 > 25 69 S 0.07495387791086 0.32495387791086 0.63414273941099 32.065 > 29 70 S 0.57495387791086 0.32495387791086 0.63414273941099 32.065 > 29 71 S 0.07495387791086 0.82495387791086 0.63414273941099 32.065 > 29 72 S 0.57495387791086 0.82495387791086 0.63414273941099 32.065 > 29 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 33 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 33 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 33 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 33 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 37 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 37 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 81 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 81 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 81 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 85 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 85 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 85 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 81 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 81 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 81 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 81 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 85 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 85 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 85 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 85 97 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 97 101 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 101 102 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 101 103 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 101 104 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 101 105 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 97 106 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 97 107 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 97 108 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 97 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 101 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 101 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 101 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 101 113 Nd 0.33045014588681 0.41954985411319 0.00000000000000 144.242 > 113 114 Nd 0.83045014588681 0.41954985411319 0.00000000000000 144.242 > 113 115 Nd 0.33045014588681 0.91954985411319 0.00000000000000 144.242 > 113 116 Nd 0.83045014588681 0.91954985411319 0.00000000000000 144.242 > 113 117 Nd 0.08045014588681 0.33045014588681 0.00000000000000 144.242 > 117 118 Nd 0.58045014588681 0.33045014588681 0.00000000000000 144.242 > 117 119 Nd 0.08045014588681 0.83045014588681 0.00000000000000 144.242 > 117 120 Nd 0.58045014588681 0.83045014588681 0.00000000000000 144.242 > 117 121 Nd 0.41954985411319 0.16954985411319 0.00000000000000 144.242 > 121 122 Nd 0.91954985411319 0.16954985411319 0.00000000000000 144.242 > 121 123 Nd 0.41954985411319 0.66954985411319 0.00000000000000 144.242 > 121 124 Nd 0.91954985411319 0.66954985411319 0.00000000000000 144.242 > 121 125 Nd 0.16954985411319 0.08045014588681 0.00000000000000 144.242 > 125 126 Nd 0.66954985411319 0.08045014588681 0.00000000000000 144.242 > 125 127 Nd 0.16954985411319 0.58045014588681 0.00000000000000 144.242 > 125 128 Nd 0.66954985411319 0.58045014588681 0.00000000000000 144.242 > 125 129 Nd 0.08045014588681 0.16954985411319 0.50000000000000 144.242 > 113 130 Nd 0.58045014588681 0.16954985411319 0.50000000000000 144.242 > 113 131 Nd 0.08045014588681 0.66954985411319 0.50000000000000 144.242 > 113 132 Nd 0.58045014588681 0.66954985411319 0.50000000000000 144.242 > 113 133 Nd 0.33045014588681 0.08045014588681 0.50000000000000 144.242 > 117 134 Nd 0.83045014588681 0.08045014588681 0.50000000000000 144.242 > 117 135 Nd 0.33045014588681 0.58045014588681 0.50000000000000 144.242 > 117 136 Nd 0.83045014588681 0.58045014588681 0.50000000000000 144.242 > 117 137 Nd 0.16954985411319 0.41954985411319 0.50000000000000 144.242 > 121 138 Nd 0.66954985411319 0.41954985411319 0.50000000000000 144.242 > 121 139 Nd 0.16954985411319 0.91954985411319 0.50000000000000 144.242 > 121 140 Nd 0.66954985411319 0.91954985411319 0.50000000000000 144.242 > 121 141 Nd 0.41954985411319 0.33045014588681 0.50000000000000 144.242 > 125 142 Nd 0.91954985411319 0.33045014588681 0.50000000000000 144.242 > 125 143 Nd 0.41954985411319 0.83045014588681 0.50000000000000 144.242 > 125 144 Nd 0.91954985411319 0.83045014588681 0.50000000000000 144.242 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.5870168 0.0000000 0.0000000 0.0000000 7.5870168 0.0000000 0.0000000 0.0000000 7.2437684 -------------------------- Born effective charges -------------------------- 1 S -2.4398387 -0.2946367 -0.2572960 -0.2946367 -2.4398387 -0.2572960 -0.2116805 -0.2116805 -2.8065417 2 S -2.4398387 -0.2946367 0.2572960 -0.2946367 -2.4398387 0.2572960 0.2116805 0.2116805 -2.8065417 3 S -2.4398387 -0.2946367 -0.2572960 -0.2946367 -2.4398387 -0.2572960 -0.2116805 -0.2116805 -2.8065417 4 S -2.4398387 0.2946367 0.2572960 0.2946367 -2.4398387 -0.2572960 0.2116805 -0.2116805 -2.8065417 5 S -2.4398387 0.2946367 -0.2572960 0.2946367 -2.4398387 0.2572960 -0.2116805 0.2116805 -2.8065417 6 S -2.4398387 0.2946367 0.2572960 0.2946367 -2.4398387 -0.2572960 0.2116805 -0.2116805 -2.8065417 7 S -2.4398387 0.2946367 -0.2572960 0.2946367 -2.4398387 0.2572960 -0.2116805 0.2116805 -2.8065417 8 S -2.4398387 -0.2946367 0.2572960 -0.2946367 -2.4398387 0.2572960 0.2116805 0.2116805 -2.8065417 9 S -3.2760145 0.2745730 0.0000000 -0.2745730 -3.2760145 0.0000000 0.0000000 0.0000000 -1.7332170 10 S -3.2760145 -0.2745730 0.0000000 0.2745730 -3.2760145 0.0000000 0.0000000 0.0000000 -1.7332170 11 Zn 1.5597352 0.0000000 0.0000000 0.0000000 1.5597352 0.0000000 0.0000000 0.0000000 3.0708694 12 Zn 1.5597352 0.0000000 0.0000000 0.0000000 1.5597352 0.0000000 0.0000000 0.0000000 3.0708694 13 Ba 2.6677211 0.0000000 0.0000000 0.0000000 2.6677211 0.0000000 0.0000000 0.0000000 3.4394616 14 Ba 2.6677211 0.0000000 0.0000000 0.0000000 2.6677211 0.0000000 0.0000000 0.0000000 3.4394616 15 Nd 4.4039566 -0.2676078 0.0000000 -0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 16 Nd 4.4039566 0.2676078 0.0000000 0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 17 Nd 4.4039566 0.2676078 0.0000000 0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 18 Nd 4.4039566 -0.2676078 0.0000000 -0.2676078 4.4039566 0.0000000 0.0000000 0.0000000 3.2245264 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) 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 ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 291, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.616 ( 0.000 0.000 0.000) 0.000 4.616 ( 0.000 0.000 0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.623 ( 0.000 0.000 0.000) 0.000 5.798 ( 0.000 0.000 0.000) 0.000 6.112 ( 0.000 0.000 0.000) 0.000 6.289 ( 0.000 0.000 0.000) 0.000 6.443 ( 0.000 0.000 0.000) 0.000 6.443 ( 0.000 0.000 0.000) 0.000 6.513 ( 0.000 0.000 0.000) 0.000 7.459 ( 0.000 0.000 0.000) 0.000 7.459 ( 0.000 0.000 0.000) 0.000 9.769 ( 0.000 0.000 0.000) 0.000 9.769 ( 0.000 0.000 0.000) 0.000 10.583 ( 0.000 0.000 0.000) 0.000 10.583 ( 0.000 0.000 0.000) 0.000 11.112 ( 0.000 0.000 0.000) 0.000 11.173 ( 0.000 0.000 0.000) 0.000 11.484 ( 0.000 0.000 0.000) 0.000 11.627 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.000 -4.540 -4.747) 6.569 1.544 ( -0.000 4.540 4.747) 6.569 1.791 ( 0.000 -3.891 -7.715) 8.641 1.791 ( -0.000 3.891 7.715) 8.641 2.091 ( 0.000 -1.827 -3.502) 3.950 2.091 ( -0.000 1.827 3.502) 3.950 2.364 ( 0.000 -1.683 -6.239) 6.462 2.364 ( -0.000 1.683 6.239) 6.462 2.414 ( 0.000 1.426 -3.573) 3.847 2.414 ( -0.000 -1.426 3.573) 3.847 2.440 ( 0.000 3.969 -3.081) 5.025 2.440 ( -0.000 -3.969 3.081) 5.025 2.710 ( -0.000 -4.333 0.512) 4.363 2.710 ( 0.000 4.333 -0.512) 4.363 2.918 ( -0.000 -19.409 -4.035) 19.824 2.918 ( 0.000 19.409 4.035) 19.824 3.306 ( -0.000 -7.251 3.103) 7.887 3.306 ( 0.000 7.251 -3.103) 7.887 3.410 ( 0.000 6.564 -9.916) 11.892 3.410 ( -0.000 -6.564 9.916) 11.892 3.623 ( -0.000 -7.733 -0.432) 7.745 3.623 ( 0.000 7.733 0.432) 7.745 3.915 ( 0.000 -0.428 -5.944) 5.959 3.915 ( -0.000 0.428 5.944) 5.959 4.306 ( -0.000 -6.728 0.357) 6.738 4.306 ( 0.000 6.728 -0.357) 6.738 4.363 ( -0.000 -3.448 2.053) 4.012 4.363 ( 0.000 3.448 -2.053) 4.012 4.453 ( 0.000 0.461 -0.475) 0.662 4.453 ( -0.000 -0.461 0.475) 0.662 4.905 ( -0.000 -9.299 3.345) 9.883 4.905 ( 0.000 9.299 -3.345) 9.883 4.934 ( 0.000 7.743 -10.417) 12.979 4.934 ( -0.000 -7.743 10.417) 12.979 5.302 ( 0.000 -2.201 -3.504) 4.138 5.302 ( -0.000 2.201 3.504) 4.138 5.440 ( -0.000 -7.484 -1.436) 7.620 5.440 ( 0.000 7.484 1.436) 7.620 5.984 ( 0.000 -0.333 -3.742) 3.757 5.984 ( -0.000 0.333 3.742) 3.757 6.241 ( -0.000 -6.757 1.899) 7.018 6.241 ( 0.000 6.757 -1.899) 7.018 7.103 ( -0.000 -9.759 0.752) 9.788 7.103 ( 0.000 9.759 -0.752) 9.788 7.419 ( 0.000 3.180 -6.690) 7.408 7.419 ( -0.000 -3.180 6.690) 7.408 9.728 ( -0.000 -0.184 0.045) 0.190 9.728 ( 0.000 0.184 -0.045) 0.190 10.724 ( -0.000 -1.400 -1.204) 1.846 10.724 ( 0.000 1.400 1.204) 1.846 11.284 ( -0.000 -8.188 4.323) 9.259 11.284 ( 0.000 8.188 -4.323) 9.259 11.591 ( -0.000 -1.176 -0.167) 1.188 11.591 ( 0.000 1.176 0.167) 1.188 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 3.087 -15.779 -9.662) 18.758 1.415 ( 3.378 -9.765 -10.308) 14.595 1.786 ( -1.233 5.857 1.062) 6.079 1.947 ( 2.912 4.310 1.635) 5.453 2.057 ( -0.417 -0.225 -3.466) 3.499 2.095 ( -3.696 -3.534 -0.288) 5.122 2.157 ( -1.254 1.775 1.667) 2.739 2.295 ( -3.567 -1.591 0.141) 3.908 2.371 ( -2.051 -0.172 -3.507) 4.066 2.404 ( -1.588 4.632 2.244) 5.387 2.484 ( -1.998 0.091 -0.032) 2.001 2.542 ( 6.264 -4.952 -1.649) 8.153 2.627 ( 9.020 -11.157 -4.561) 15.055 2.663 ( -2.919 0.596 0.983) 3.137 2.851 ( 2.481 1.708 -4.304) 5.253 3.082 ( 1.667 -9.919 9.143) 13.593 3.221 ( 2.661 -3.768 3.382) 5.720 3.414 ( -1.713 6.442 0.555) 6.689 3.485 ( 0.567 2.559 -0.183) 2.628 3.499 ( -0.336 0.712 -2.893) 2.998 3.600 ( 5.679 7.460 -1.693) 9.527 3.810 ( -0.446 10.152 -2.351) 10.431 3.836 ( -7.007 3.268 -3.939) 8.677 3.990 ( 0.779 4.164 -1.617) 4.534 4.110 ( -6.893 -6.045 -2.884) 9.611 4.202 ( -1.363 -5.006 -1.230) 5.332 4.298 ( -5.679 -2.753 -1.425) 6.470 4.391 ( 0.306 2.232 7.313) 7.652 4.506 ( 0.954 4.241 -0.536) 4.380 4.622 ( -1.733 0.903 3.831) 4.301 4.661 ( 1.777 1.845 -1.230) 2.841 4.828 ( 7.180 -9.717 5.678) 13.349 4.955 ( -5.161 2.407 -1.427) 5.870 5.044 ( -1.041 -0.480 -0.106) 1.151 5.294 ( 0.213 -2.883 2.372) 3.739 5.335 ( 0.353 0.112 3.261) 3.282 5.416 ( 2.855 4.561 -0.051) 5.381 5.552 ( -0.379 2.080 -2.546) 3.310 5.945 ( -1.002 -1.345 -5.990) 6.221 6.065 ( 1.995 3.171 3.513) 5.135 6.119 ( 0.262 -3.647 1.681) 4.024 6.369 ( -1.350 6.003 -2.026) 6.478 6.829 ( -0.560 -11.439 0.147) 11.453 7.240 ( 0.157 4.998 0.867) 5.075 7.358 ( 1.406 -5.273 6.711) 8.650 7.530 ( 3.223 1.338 -0.675) 3.554 9.726 ( -0.594 0.674 0.082) 0.902 9.730 ( -0.750 0.696 0.204) 1.044 10.606 ( -3.507 -2.865 0.473) 4.553 10.724 ( -0.935 0.610 1.377) 1.773 11.149 ( 0.968 -4.177 3.690) 5.657 11.405 ( -4.997 7.505 -3.480) 9.665 11.588 ( 1.407 -1.347 0.798) 2.105 11.691 ( 2.365 2.892 -4.476) 5.830 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 16.265 16.265 0.000) 23.002 0.783 ( 17.313 17.313 0.000) 24.484 1.383 ( 28.965 28.965 0.000) 40.963 1.922 ( 0.117 0.117 0.000) 0.165 1.955 ( -3.866 -3.866 0.000) 5.468 2.032 ( -0.895 -0.895 0.000) 1.266 2.149 ( -1.287 -1.287 0.000) 1.820 2.276 ( -0.085 -0.085 0.000) 0.120 2.284 ( -0.524 -0.524 0.000) 0.741 2.384 ( 4.608 4.608 0.000) 6.516 2.414 ( 8.727 8.727 0.000) 12.342 2.439 ( -1.106 -1.106 0.000) 1.565 2.599 ( 0.407 0.407 0.000) 0.576 2.723 ( -1.310 -1.310 0.000) 1.853 2.794 ( -2.061 -2.061 0.000) 2.914 3.185 ( 4.252 4.252 0.000) 6.014 3.364 ( -6.649 -6.649 0.000) 9.403 3.420 ( -4.456 -4.456 0.000) 6.302 3.543 ( 0.907 0.907 0.000) 1.282 3.590 ( -8.106 -8.106 0.000) 11.463 3.712 ( 9.413 9.413 0.000) 13.312 3.747 ( -2.952 -2.952 0.000) 4.174 3.768 ( -2.262 -2.262 0.000) 3.199 4.039 ( -4.435 -4.435 0.000) 6.272 4.056 ( -8.482 -8.482 0.000) 11.996 4.149 ( 3.492 3.492 0.000) 4.939 4.347 ( -8.038 -8.038 0.000) 11.367 4.497 ( 0.596 0.596 0.000) 0.843 4.593 ( -6.825 -6.825 0.000) 9.652 4.594 ( -0.881 -0.881 0.000) 1.245 4.687 ( 2.706 2.706 0.000) 3.826 4.941 ( 4.765 4.765 0.000) 6.739 5.035 ( -0.484 -0.484 0.000) 0.685 5.047 ( 4.678 4.678 0.000) 6.616 5.085 ( 8.127 8.127 0.000) 11.493 5.341 ( 4.914 4.914 0.000) 6.949 5.523 ( -4.066 -4.066 0.000) 5.750 5.586 ( -1.301 -1.301 0.000) 1.839 5.686 ( -2.499 -2.499 0.000) 3.535 6.139 ( 1.826 1.826 0.000) 2.582 6.232 ( -2.440 -2.440 0.000) 3.450 6.430 ( -3.100 -3.100 0.000) 4.384 6.608 ( 6.285 6.285 0.000) 8.888 7.367 ( -4.257 -4.257 0.000) 6.020 7.369 ( 1.739 1.739 0.000) 2.459 7.784 ( 0.122 0.122 0.000) 0.173 9.745 ( -0.955 -0.955 0.000) 1.350 9.753 ( -0.688 -0.688 0.000) 0.973 10.583 ( -0.135 -0.135 0.000) 0.190 10.968 ( -5.500 -5.500 0.000) 7.779 11.152 ( 0.056 0.056 0.000) 0.079 11.168 ( 1.409 1.409 0.000) 1.992 11.527 ( 1.167 1.167 0.000) 1.650 11.673 ( 2.315 2.315 0.000) 3.274 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 14.312 14.312 0.000) 20.240 1.438 ( 12.628 12.628 0.000) 17.858 1.795 ( -2.814 -2.814 0.000) 3.979 1.928 ( 0.085 0.085 0.000) 0.120 1.985 ( -1.319 -1.319 0.000) 1.866 2.098 ( -1.066 -1.066 0.000) 1.508 2.101 ( 0.921 0.921 0.000) 1.303 2.219 ( -2.785 -2.785 0.000) 3.938 2.270 ( -0.164 -0.164 0.000) 0.231 2.368 ( -1.850 -1.850 0.000) 2.617 2.401 ( -6.216 -6.216 0.000) 8.791 2.513 ( -0.448 -0.448 0.000) 0.634 2.592 ( -5.415 -5.415 0.000) 7.658 2.942 ( 17.863 17.863 0.000) 25.262 2.981 ( 12.155 12.155 0.000) 17.190 3.205 ( -4.507 -4.507 0.000) 6.373 3.317 ( -2.844 -2.844 0.000) 4.021 3.320 ( 1.910 1.910 0.000) 2.701 3.448 ( 5.420 5.420 0.000) 7.665 3.587 ( 1.013 1.013 0.000) 1.432 3.627 ( -4.138 -4.138 0.000) 5.851 3.652 ( -8.993 -8.993 0.000) 12.718 3.653 ( 0.395 0.395 0.000) 0.558 3.844 ( -3.923 -3.923 0.000) 5.548 4.000 ( -6.514 -6.514 0.000) 9.211 4.196 ( 10.766 10.766 0.000) 15.225 4.249 ( 1.484 1.484 0.000) 2.099 4.295 ( -6.420 -6.420 0.000) 9.079 4.547 ( 0.962 0.962 0.000) 1.361 4.570 ( 0.397 0.397 0.000) 0.561 4.806 ( 1.218 1.218 0.000) 1.722 4.980 ( -2.253 -2.253 0.000) 3.187 4.983 ( -5.458 -5.458 0.000) 7.719 5.222 ( 2.891 2.891 0.000) 4.089 5.331 ( -2.830 -2.830 0.000) 4.002 5.370 ( -3.401 -3.401 0.000) 4.810 5.385 ( 5.473 5.473 0.000) 7.741 5.504 ( 1.938 1.938 0.000) 2.740 5.680 ( -0.447 -0.447 0.000) 0.632 6.111 ( -2.734 -2.734 0.000) 3.866 6.160 ( -2.056 -2.056 0.000) 2.907 6.403 ( 2.664 2.664 0.000) 3.767 6.861 ( 4.579 4.579 0.000) 6.476 7.126 ( -6.068 -6.068 0.000) 8.581 7.432 ( 0.961 0.961 0.000) 1.358 7.775 ( -0.342 -0.342 0.000) 0.483 9.704 ( -0.819 -0.819 0.000) 1.159 9.720 ( -0.698 -0.698 0.000) 0.987 10.564 ( -0.632 -0.632 0.000) 0.894 10.699 ( -6.021 -6.021 0.000) 8.515 11.126 ( -0.622 -0.622 0.000) 0.879 11.260 ( 1.935 1.935 0.000) 2.736 11.553 ( 0.170 0.170 0.000) 0.241 11.798 ( 2.804 2.804 0.000) 3.965 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.363 ( -0.000 -0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.411 ( -0.000 -0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.807 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.483 ( 0.000 0.000 0.000) 0.000 6.961 ( 0.000 0.000 0.000) 0.000 6.968 ( 0.000 0.000 0.000) 0.000 7.449 ( 0.000 0.000 0.000) 0.000 7.769 ( 0.000 0.000 0.000) 0.000 9.685 ( 0.000 0.000 0.000) 0.000 9.704 ( 0.000 0.000 0.000) 0.000 10.547 ( 0.000 0.000 0.000) 0.000 10.551 ( 0.000 0.000 0.000) 0.000 11.111 ( 0.000 0.000 0.000) 0.000 11.305 ( 0.000 0.000 0.000) 0.000 11.555 ( 0.000 0.000 0.000) 0.000 11.865 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 -18.407 -16.183) 24.509 0.760 ( -0.000 -20.858 -15.461) 25.963 1.257 ( 0.000 -28.625 -28.094) 40.108 1.914 ( 0.000 0.869 0.528) 1.017 2.026 ( 0.000 3.721 -3.150) 4.876 2.091 ( 0.000 -1.163 -2.796) 3.028 2.163 ( -0.000 -0.495 2.574) 2.622 2.210 ( -0.000 -4.543 4.688) 6.528 2.316 ( 0.000 -0.371 -0.765) 0.851 2.341 ( -0.000 -2.879 -1.336) 3.174 2.392 ( 0.000 5.966 -8.176) 10.121 2.459 ( 0.000 -0.256 -0.570) 0.625 2.591 ( 0.000 1.596 1.235) 2.018 2.727 ( 0.000 1.460 0.560) 1.563 2.802 ( -0.000 -4.658 -0.134) 4.660 3.025 ( -0.000 -9.180 11.463) 14.686 3.467 ( 0.000 5.872 1.427) 6.043 3.521 ( -0.000 0.488 1.599) 1.672 3.553 ( 0.000 11.276 0.699) 11.297 3.604 ( 0.000 9.419 -3.874) 10.185 3.636 ( -0.000 -6.987 -4.147) 8.125 3.704 ( 0.000 9.967 -0.154) 9.969 3.883 ( 0.000 1.094 -1.589) 1.929 4.045 ( -0.000 -3.606 2.048) 4.148 4.192 ( -0.000 -5.127 -0.240) 5.133 4.196 ( 0.000 9.392 -3.074) 9.882 4.464 ( -0.000 -1.192 6.260) 6.373 4.500 ( -0.000 -7.595 8.481) 11.385 4.543 ( -0.000 -1.308 3.736) 3.958 4.551 ( 0.000 4.065 -7.336) 8.387 4.628 ( -0.000 -5.975 7.403) 9.514 4.788 ( -0.000 2.957 4.689) 5.544 4.905 ( -0.000 -10.435 4.043) 11.191 5.014 ( 0.000 2.261 -6.256) 6.652 5.136 ( 0.000 1.267 -10.244) 10.322 5.339 ( -0.000 -8.574 -5.426) 10.147 5.506 ( -0.000 3.797 6.554) 7.574 5.668 ( -0.000 5.336 6.097) 8.103 5.893 ( 0.000 10.841 -17.908) 20.934 6.051 ( 0.000 3.062 -0.061) 3.063 6.213 ( -0.000 1.818 5.126) 5.439 6.467 ( 0.000 3.934 -0.306) 3.946 6.594 ( -0.000 -11.477 0.372) 11.483 7.213 ( -0.000 -8.857 11.737) 14.704 7.460 ( 0.000 0.872 -1.174) 1.463 7.527 ( -0.000 -3.646 9.472) 10.150 9.756 ( 0.000 0.902 0.194) 0.923 9.759 ( 0.000 0.714 0.132) 0.727 10.609 ( -0.000 -2.546 0.347) 2.570 10.724 ( -0.000 -7.345 9.290) 11.843 11.114 ( -0.000 -2.697 2.639) 3.773 11.513 ( -0.000 -1.670 -0.277) 1.693 11.629 ( 0.000 0.935 -1.120) 1.459 11.643 ( 0.000 19.767 -18.287) 26.929 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.000 17.380 9.157) 19.644 1.221 ( 0.000 20.603 8.205) 22.176 1.844 ( -0.000 -5.768 -1.199) 5.892 1.854 ( 0.000 19.682 4.307) 20.147 1.979 ( -0.000 0.183 4.173) 4.177 2.098 ( -0.000 0.322 2.592) 2.612 2.206 ( 0.000 3.731 0.888) 3.835 2.320 ( -0.000 1.351 4.526) 4.723 2.331 ( 0.000 6.320 -4.535) 7.779 2.384 ( 0.000 3.178 2.758) 4.208 2.422 ( 0.000 3.812 -0.831) 3.902 2.478 ( 0.000 3.692 1.500) 3.985 2.555 ( 0.000 -1.861 -3.929) 4.347 2.683 ( -0.000 -1.737 0.977) 1.993 2.856 ( -0.000 -2.348 0.252) 2.361 3.244 ( 0.000 3.780 -8.224) 9.051 3.296 ( 0.000 -3.425 -4.319) 5.512 3.360 ( -0.000 -4.700 2.264) 5.217 3.398 ( -0.000 -6.372 5.015) 8.109 3.469 ( -0.000 -9.392 0.956) 9.440 3.558 ( 0.000 0.253 -0.214) 0.331 3.765 ( -0.000 -0.928 2.115) 2.310 3.824 ( -0.000 -2.673 3.300) 4.247 3.984 ( 0.000 -1.602 -1.718) 2.349 4.109 ( -0.000 1.412 1.831) 2.312 4.296 ( 0.000 3.313 0.351) 3.332 4.458 ( -0.000 -3.170 -0.404) 3.196 4.460 ( 0.000 0.798 -1.645) 1.828 4.534 ( 0.000 -3.333 -7.608) 8.305 4.566 ( -0.000 -4.122 1.880) 4.530 4.687 ( -0.000 -1.530 3.778) 4.076 4.796 ( 0.000 7.247 -1.912) 7.494 5.010 ( 0.000 0.313 -2.405) 2.425 5.096 ( 0.000 0.070 -1.793) 1.795 5.166 ( 0.000 9.788 1.893) 9.970 5.387 ( -0.000 -5.748 -4.089) 7.054 5.459 ( 0.000 0.542 -0.732) 0.911 5.532 ( -0.000 -5.694 -0.403) 5.708 5.836 ( -0.000 1.523 10.523) 10.633 6.016 ( -0.000 -0.365 -0.071) 0.372 6.194 ( 0.000 1.141 -3.477) 3.660 6.358 ( -0.000 -5.849 0.401) 5.863 6.864 ( 0.000 12.912 -0.498) 12.921 7.241 ( -0.000 -3.584 -0.833) 3.680 7.419 ( -0.000 -3.260 2.121) 3.889 7.552 ( 0.000 -0.596 -9.834) 9.852 9.736 ( -0.000 -0.769 -0.077) 0.773 9.740 ( -0.000 -0.901 0.001) 0.901 10.674 ( 0.000 2.972 -0.398) 2.999 10.804 ( 0.000 0.336 -7.119) 7.126 11.196 ( 0.000 4.870 -1.892) 5.224 11.336 ( -0.000 -10.163 13.178) 16.641 11.559 ( 0.000 2.404 -1.008) 2.607 11.608 ( -0.000 -0.664 0.370) 0.760 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 5.403 10.023 3.018) 11.780 1.614 ( 2.323 13.079 2.602) 13.536 1.716 ( 0.391 -3.665 -2.555) 4.485 1.914 ( -2.109 -6.239 -8.034) 10.388 2.007 ( -0.526 2.307 4.407) 5.003 2.143 ( -0.731 -1.008 -0.984) 1.587 2.176 ( -4.582 -0.631 2.569) 5.291 2.219 ( -7.490 -0.653 3.191) 8.168 2.313 ( -2.734 -0.019 2.115) 3.457 2.407 ( -4.092 1.169 -3.887) 5.764 2.495 ( -0.187 2.998 1.081) 3.192 2.534 ( 0.441 -1.940 1.024) 2.238 2.638 ( -4.945 -1.033 0.953) 5.141 2.801 ( 7.075 3.973 -6.614) 10.468 3.003 ( 10.350 9.280 2.787) 14.177 3.114 ( 6.196 -11.232 -1.357) 12.900 3.260 ( 3.861 -2.770 7.545) 8.917 3.307 ( 5.305 -6.440 2.395) 8.680 3.431 ( 5.658 7.772 -4.116) 10.458 3.540 ( -2.269 -0.835 1.573) 2.884 3.565 ( -3.438 6.754 -2.832) 8.090 3.581 ( -1.995 -1.340 -2.234) 3.281 3.781 ( -4.171 3.306 3.702) 6.483 3.956 ( -7.281 0.084 -3.945) 8.281 4.239 ( -5.297 5.161 -0.690) 7.428 4.298 ( -7.896 -3.123 -0.837) 8.533 4.323 ( -1.063 3.907 2.196) 4.606 4.360 ( -0.472 1.016 3.805) 3.966 4.388 ( 4.341 -2.319 -0.964) 5.015 4.577 ( 7.745 -7.192 -4.759) 11.591 4.691 ( -3.349 1.834 5.093) 6.365 4.839 ( 0.179 -4.821 0.959) 4.918 5.002 ( -5.038 -0.086 -5.147) 7.203 5.128 ( 5.292 -3.827 -3.440) 7.381 5.280 ( 1.273 -1.223 0.686) 1.894 5.365 ( -0.671 0.658 1.430) 1.711 5.422 ( -0.336 5.827 0.149) 5.839 5.441 ( 0.330 -5.612 0.155) 5.624 5.890 ( -0.281 4.304 5.867) 7.282 6.062 ( 2.619 -1.974 -2.400) 4.063 6.242 ( 2.417 -5.094 -0.691) 5.680 6.247 ( -3.233 6.311 -0.936) 7.153 7.053 ( -2.841 -9.446 0.458) 9.875 7.076 ( -3.172 9.917 -0.538) 10.426 7.366 ( 3.996 -5.154 4.188) 7.751 7.593 ( 4.230 -1.256 -5.553) 7.093 9.716 ( -0.810 -0.080 0.242) 0.849 9.723 ( -0.535 -0.140 -0.056) 0.556 10.668 ( -3.721 -0.739 0.138) 3.796 10.707 ( -4.715 -1.068 -1.974) 5.222 11.158 ( -0.628 -4.180 5.791) 7.170 11.303 ( -1.007 5.092 -1.078) 5.302 11.569 ( -0.003 -0.161 1.963) 1.970 11.721 ( 4.712 2.519 -4.016) 6.684 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 20.190 4.395 -6.728) 21.731 1.245 ( 15.031 8.084 -7.370) 18.590 1.814 ( -4.551 -1.166 2.013) 5.111 1.952 ( 4.238 2.656 -1.249) 5.155 1.994 ( 2.400 1.742 -3.313) 4.446 2.100 ( 1.264 -4.502 1.401) 4.881 2.114 ( 3.332 1.633 -5.195) 6.384 2.287 ( 0.741 -3.023 -1.519) 3.463 2.304 ( 0.453 -1.781 -2.160) 2.836 2.416 ( -1.734 -0.880 -0.250) 1.961 2.506 ( -2.242 -0.521 0.727) 2.413 2.523 ( 6.635 3.561 0.217) 7.533 2.599 ( 6.465 8.593 1.810) 10.905 2.686 ( 0.471 -1.313 1.336) 1.931 2.789 ( 0.839 1.148 -3.110) 3.420 3.243 ( 7.403 -0.383 7.594) 10.613 3.294 ( 2.499 1.559 3.306) 4.428 3.368 ( -4.677 -1.244 -5.299) 7.176 3.422 ( -6.267 -3.788 -1.436) 7.462 3.504 ( -8.969 7.318 -0.482) 11.586 3.570 ( -2.194 2.559 -0.843) 3.475 3.758 ( -1.874 -3.357 -2.061) 4.362 3.797 ( -9.865 -2.796 -1.063) 10.309 3.989 ( 2.703 1.512 1.061) 3.273 4.065 ( 4.549 -7.454 -2.129) 8.988 4.182 ( 3.391 -3.579 -0.682) 4.977 4.281 ( 1.347 -7.933 -0.524) 8.063 4.457 ( -5.954 -4.312 -0.677) 7.382 4.514 ( -4.599 2.735 1.641) 5.596 4.588 ( 4.562 -3.284 -3.774) 6.770 4.753 ( -6.452 6.737 5.598) 10.879 4.831 ( 4.613 2.218 0.126) 5.120 4.996 ( 1.733 -1.207 4.129) 4.638 5.150 ( 5.995 1.466 8.942) 10.865 5.266 ( -1.339 7.068 -6.283) 9.551 5.359 ( -4.017 -1.538 2.413) 4.932 5.429 ( -0.151 -1.923 -1.300) 2.326 5.521 ( -2.912 -1.066 0.068) 3.102 5.806 ( 3.107 -1.522 -8.117) 8.823 6.111 ( -2.428 5.039 1.390) 5.764 6.163 ( 0.790 -2.475 2.468) 3.583 6.349 ( -4.590 0.080 -0.342) 4.603 6.831 ( 11.968 -1.259 0.100) 12.034 7.237 ( -7.223 -2.724 -0.442) 7.732 7.409 ( 0.983 1.461 -0.795) 1.932 7.629 ( -1.457 4.614 9.098) 10.305 9.725 ( -0.805 -0.844 -0.112) 1.172 9.734 ( -0.794 -0.592 0.134) 1.000 10.617 ( 2.973 -3.862 0.530) 4.903 10.775 ( -2.642 -3.012 4.191) 5.798 11.199 ( 3.267 0.206 1.182) 3.480 11.274 ( -5.779 -3.517 -9.210) 11.428 11.568 ( 0.802 1.274 -2.222) 2.684 11.683 ( 0.707 4.278 2.437) 4.974 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 2.013 -2.013 -5.006) 5.759 1.632 ( 7.029 -7.029 -4.347) 10.849 1.773 ( -0.722 0.722 -0.806) 1.301 1.972 ( -0.974 0.974 -0.615) 1.508 2.018 ( -1.930 1.930 5.556) 6.190 2.069 ( -0.161 0.161 1.365) 1.384 2.079 ( -0.896 0.896 -1.914) 2.295 2.196 ( -7.575 7.575 3.781) 11.360 2.251 ( -0.511 0.511 -1.474) 1.642 2.403 ( -4.408 4.408 -5.278) 8.168 2.422 ( -1.674 1.674 0.355) 2.394 2.522 ( -5.636 5.636 0.880) 8.019 2.616 ( -0.083 0.083 6.701) 6.702 2.887 ( 9.617 -9.617 -8.317) 15.942 3.023 ( 5.279 -5.279 5.199) 9.098 3.135 ( 8.163 -8.163 -3.040) 11.938 3.298 ( 6.531 -6.531 2.024) 9.456 3.373 ( -0.401 0.401 -0.203) 0.602 3.431 ( -1.102 1.102 1.916) 2.469 3.545 ( 0.068 -0.068 0.338) 0.352 3.626 ( -2.782 2.782 1.117) 4.090 3.703 ( -8.863 8.863 -4.662) 13.373 3.895 ( -7.494 7.494 -1.050) 10.650 3.933 ( -1.904 1.904 -1.318) 2.998 4.088 ( 0.390 -0.390 -5.499) 5.526 4.214 ( -0.104 0.104 9.534) 9.535 4.235 ( -9.064 9.064 -2.253) 13.015 4.314 ( 7.006 -7.006 0.685) 9.932 4.549 ( 6.774 -6.774 -3.476) 10.192 4.607 ( -0.987 0.987 -0.619) 1.526 4.701 ( -1.311 1.311 -2.384) 3.020 4.751 ( -1.908 1.908 4.683) 5.404 4.872 ( -0.336 0.336 2.184) 2.236 5.146 ( 5.882 -5.882 -4.240) 9.337 5.268 ( 1.123 -1.123 1.818) 2.414 5.334 ( 2.689 -2.689 2.283) 4.436 5.405 ( 0.534 -0.534 -1.545) 1.720 5.494 ( -5.499 5.499 2.710) 8.236 5.955 ( -4.126 4.126 5.420) 7.964 6.044 ( 0.907 -0.907 -3.547) 3.772 6.231 ( 7.119 -7.119 -3.411) 10.630 6.294 ( -6.692 6.692 1.223) 9.542 6.876 ( 4.294 -4.294 -0.277) 6.078 7.162 ( -6.828 6.828 -0.816) 9.690 7.343 ( 7.026 -7.026 5.469) 11.342 7.636 ( 2.534 -2.534 -3.426) 4.958 9.706 ( -0.673 0.673 0.422) 1.041 9.714 ( -0.529 0.529 -0.054) 0.750 10.558 ( -0.332 0.332 0.023) 0.469 10.672 ( -3.545 3.545 -0.613) 5.051 11.111 ( 1.813 -1.813 3.668) 4.475 11.350 ( -3.380 3.380 -1.280) 4.949 11.567 ( 0.561 -0.561 2.650) 2.766 11.811 ( 0.166 -0.166 -4.444) 4.451 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 4.067 5.270 -0.557) 6.680 1.721 ( 0.244 3.514 1.084) 3.686 1.726 ( 9.431 4.513 -1.911) 10.628 1.907 ( -6.791 2.412 5.231) 8.905 1.991 ( 1.033 -1.003 -4.628) 4.847 2.054 ( 4.666 -5.551 -3.469) 8.039 2.094 ( -2.606 -3.326 -2.261) 4.792 2.143 ( -4.186 -2.080 1.436) 4.890 2.251 ( 0.435 -2.484 1.757) 3.073 2.316 ( 1.472 -4.050 5.320) 6.847 2.400 ( 2.931 -5.958 -1.668) 6.846 2.468 ( -3.371 -5.955 1.305) 6.967 2.608 ( 1.000 1.765 -8.239) 8.485 2.994 ( 0.519 9.045 11.349) 14.521 3.127 ( -2.996 1.155 -3.875) 5.032 3.242 ( -2.187 4.988 0.936) 5.526 3.354 ( 2.408 3.640 -3.276) 5.457 3.420 ( 2.516 -1.160 0.132) 2.774 3.449 ( -2.330 -1.469 -1.918) 3.357 3.520 ( -4.639 3.530 -2.891) 6.507 3.591 ( 2.992 2.614 1.454) 4.231 3.597 ( 0.390 -1.864 -2.427) 3.085 3.717 ( 8.372 7.707 1.308) 11.454 3.793 ( 1.610 -6.346 3.329) 7.345 4.019 ( 6.776 -10.344 -1.585) 12.467 4.184 ( -4.252 -3.191 2.629) 5.931 4.301 ( -3.107 -3.380 -6.784) 8.192 4.417 ( 1.989 3.593 -4.464) 6.066 4.534 ( 1.037 7.402 2.884) 8.011 4.604 ( 4.000 -2.491 -1.378) 4.910 4.722 ( -7.188 3.800 7.845) 11.298 4.775 ( -4.425 -6.040 3.440) 8.240 4.901 ( -0.828 -2.347 -2.679) 3.657 5.214 ( -0.468 1.742 8.774) 8.958 5.310 ( -1.473 0.119 -2.311) 2.743 5.361 ( 4.597 -1.637 -3.047) 5.753 5.393 ( -3.070 2.057 -1.170) 3.877 5.471 ( -3.470 1.582 1.815) 4.224 5.854 ( 4.478 -2.651 -7.713) 9.304 6.077 ( -2.270 -0.569 3.243) 3.999 6.162 ( 4.806 -3.692 -3.680) 7.090 6.353 ( -3.749 5.929 4.141) 8.146 6.993 ( -6.169 -2.314 -0.118) 6.589 7.002 ( 7.505 -3.228 0.284) 8.175 7.451 ( -2.629 3.289 -4.197) 5.945 7.679 ( -1.543 3.165 5.581) 6.599 9.698 ( -0.018 -0.716 -0.389) 0.815 9.709 ( -0.122 -0.570 0.109) 0.593 10.586 ( -0.677 -3.287 -0.011) 3.356 10.598 ( 0.531 -4.405 0.596) 4.477 11.149 ( -1.749 -0.179 -4.105) 4.466 11.286 ( 2.517 -0.520 2.181) 3.371 11.587 ( -0.862 1.051 -4.112) 4.331 11.796 ( 1.390 2.234 4.646) 5.339 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -13.020 13.020 11.917) 21.933 0.930 ( -13.077 13.077 13.754) 23.048 1.576 ( -22.688 22.688 18.779) 37.177 1.900 ( 1.684 -1.684 -1.207) 2.670 1.998 ( 2.196 -2.196 3.136) 4.414 2.072 ( 0.134 -0.134 4.051) 4.055 2.117 ( 1.262 -1.262 -2.854) 3.366 2.288 ( 0.718 -0.718 0.174) 1.030 2.301 ( -1.950 1.950 -2.657) 3.829 2.367 ( -1.806 1.806 3.837) 4.609 2.439 ( -6.411 6.411 1.319) 9.162 2.446 ( 0.741 -0.741 0.667) 1.242 2.578 ( 1.069 -1.069 -2.011) 2.515 2.715 ( 1.406 -1.406 -0.813) 2.149 2.813 ( 0.025 -0.025 2.062) 2.062 3.083 ( -5.460 5.460 -9.946) 12.592 3.339 ( 7.250 -7.250 -2.604) 10.578 3.463 ( 3.429 -3.429 3.654) 6.071 3.530 ( -0.525 0.525 -1.631) 1.792 3.600 ( 7.802 -7.802 0.603) 11.051 3.711 ( -3.454 3.454 -0.334) 4.896 3.775 ( 2.746 -2.746 3.618) 5.308 3.776 ( -3.111 3.111 1.810) 4.757 4.049 ( 3.572 -3.572 0.589) 5.085 4.069 ( 6.775 -6.775 1.113) 9.646 4.155 ( -1.562 1.562 0.951) 2.405 4.355 ( 8.225 -8.225 -0.344) 11.637 4.506 ( -0.172 0.172 0.048) 0.247 4.569 ( 1.033 -1.033 -2.917) 3.263 4.574 ( 0.493 -0.493 -0.624) 0.935 4.685 ( -5.891 5.891 -1.497) 8.465 4.859 ( -0.897 0.897 -8.438) 8.533 4.940 ( -1.177 1.177 -0.763) 1.831 4.972 ( -6.151 6.151 -2.771) 9.130 5.292 ( -5.242 5.242 12.105) 14.195 5.338 ( -2.421 2.421 2.017) 3.974 5.462 ( 4.257 -4.257 -5.996) 8.497 5.616 ( 4.452 -4.452 -4.974) 8.024 5.788 ( 2.455 -2.455 11.802) 12.302 6.145 ( -0.796 0.796 0.508) 1.235 6.187 ( 1.983 -1.983 -4.644) 5.425 6.434 ( 2.978 -2.978 0.786) 4.285 6.610 ( -6.372 6.372 0.210) 9.014 7.329 ( -4.926 4.926 -6.067) 9.237 7.375 ( 4.297 -4.297 0.835) 6.135 7.614 ( -3.464 3.464 -11.103) 12.135 9.746 ( 0.900 -0.900 -0.001) 1.272 9.751 ( 0.674 -0.674 -0.217) 0.977 10.580 ( 0.133 -0.133 -0.277) 0.335 10.783 ( -2.145 2.145 -7.877) 8.441 11.137 ( -2.113 2.113 -2.411) 3.840 11.446 ( 9.760 -9.760 14.136) 19.757 11.536 ( -1.687 1.687 1.190) 2.666 11.682 ( -0.113 0.113 1.767) 1.775 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 0.000 -12.007 -12.143) 17.077 1.411 ( -0.000 -13.949 -11.335) 17.974 1.832 ( 0.000 4.960 0.039) 4.960 1.877 ( -0.000 1.474 1.857) 2.371 2.063 ( 0.000 -0.565 -4.499) 4.534 2.131 ( 0.000 1.191 0.455) 1.275 2.220 ( -0.000 -7.256 6.981) 10.069 2.269 ( 0.000 -5.132 -5.170) 7.285 2.392 ( -0.000 -2.185 2.484) 3.308 2.427 ( 0.000 -0.210 -2.379) 2.389 2.479 ( 0.000 -8.286 -11.278) 13.995 2.487 ( 0.000 4.199 3.269) 5.321 2.514 ( -0.000 -6.683 -2.674) 7.198 2.688 ( 0.000 0.893 0.138) 0.904 2.875 ( 0.000 5.149 -1.843) 5.469 3.060 ( -0.000 -10.874 10.259) 14.950 3.208 ( -0.000 1.722 4.396) 4.721 3.390 ( 0.000 10.172 0.210) 10.174 3.481 ( 0.000 8.312 -0.684) 8.340 3.488 ( 0.000 1.896 -3.375) 3.871 3.557 ( 0.000 0.962 -0.127) 0.971 3.815 ( 0.000 3.495 -3.272) 4.787 3.926 ( 0.000 1.287 -7.871) 7.975 3.960 ( 0.000 5.982 0.348) 5.992 4.142 ( -0.000 -4.105 -1.495) 4.369 4.318 ( -0.000 -3.749 -1.415) 4.007 4.375 ( -0.000 2.037 7.905) 8.163 4.423 ( -0.000 -2.536 2.390) 3.485 4.461 ( 0.000 4.683 -0.438) 4.703 4.582 ( 0.000 9.736 0.447) 9.746 4.694 ( -0.000 -8.894 1.833) 9.081 4.708 ( -0.000 -12.720 9.011) 15.589 5.040 ( 0.000 -0.196 -2.151) 2.160 5.058 ( 0.000 3.915 -6.203) 7.335 5.283 ( -0.000 0.439 2.792) 2.826 5.311 ( 0.000 -1.764 -3.599) 4.008 5.373 ( -0.000 3.845 5.786) 6.947 5.559 ( 0.000 2.657 -1.432) 3.019 5.993 ( 0.000 1.676 -5.681) 5.923 6.003 ( -0.000 1.500 2.175) 2.642 6.118 ( -0.000 -4.147 3.634) 5.514 6.387 ( 0.000 6.381 -3.077) 7.084 6.852 ( -0.000 -12.820 0.725) 12.840 7.187 ( -0.000 -4.304 5.879) 7.286 7.396 ( -0.000 2.869 4.983) 5.749 7.472 ( 0.000 1.534 -3.352) 3.687 9.733 ( 0.000 0.637 0.205) 0.669 9.739 ( 0.000 0.766 0.122) 0.776 10.669 ( -0.000 -3.304 0.051) 3.304 10.715 ( -0.000 -2.371 2.856) 3.712 11.139 ( -0.000 -5.407 4.167) 6.826 11.467 ( 0.000 6.531 0.218) 6.535 11.607 ( 0.000 5.067 -7.237) 8.834 11.625 ( 0.000 1.669 -1.429) 2.197 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.000 24.800 -0.000) 24.800 0.595 ( 0.000 27.021 -0.000) 27.021 0.958 ( 0.000 43.261 -0.000) 43.261 1.921 ( 0.000 0.174 -0.000) 0.174 1.992 ( -0.000 -4.789 0.000) 4.789 2.060 ( 0.000 1.090 -0.000) 1.090 2.190 ( -0.000 -0.048 0.000) 0.048 2.269 ( 0.000 6.644 -0.000) 6.644 2.278 ( 0.000 0.024 -0.000) 0.024 2.311 ( 0.000 1.472 -0.000) 1.472 2.314 ( 0.000 1.964 -0.000) 1.964 2.454 ( -0.000 -0.368 0.000) 0.368 2.603 ( -0.000 -1.066 0.000) 1.066 2.733 ( -0.000 -1.712 0.000) 1.712 2.805 ( 0.000 3.911 -0.000) 3.911 3.143 ( 0.000 8.017 -0.000) 8.017 3.469 ( -0.000 -4.697 0.000) 4.697 3.538 ( 0.000 1.165 -0.000) 1.165 3.560 ( -0.000 -11.846 0.000) 11.846 3.569 ( -0.000 -13.408 0.000) 13.408 3.596 ( 0.000 7.853 -0.000) 7.853 3.698 ( -0.000 -10.272 0.000) 10.272 3.876 ( -0.000 -1.288 0.000) 1.288 4.072 ( 0.000 4.304 -0.000) 4.304 4.156 ( -0.000 -9.135 0.000) 9.135 4.188 ( 0.000 4.294 -0.000) 4.294 4.477 ( -0.000 -0.688 0.000) 0.688 4.499 ( -0.000 -3.559 0.000) 3.559 4.577 ( -0.000 -3.422 0.000) 3.422 4.641 ( 0.000 1.715 -0.000) 1.715 4.774 ( 0.000 1.544 -0.000) 1.544 4.860 ( -0.000 -9.739 0.000) 9.739 4.889 ( 0.000 5.411 -0.000) 5.411 4.937 ( 0.000 7.670 -0.000) 7.670 5.110 ( 0.000 6.007 -0.000) 6.007 5.277 ( 0.000 9.346 -0.000) 9.346 5.570 ( -0.000 -4.849 0.000) 4.849 5.582 ( 0.000 4.408 -0.000) 4.408 5.728 ( -0.000 -6.296 0.000) 6.296 6.050 ( -0.000 -3.212 0.000) 3.212 6.261 ( -0.000 -2.211 0.000) 2.211 6.466 ( -0.000 -4.068 0.000) 4.068 6.597 ( 0.000 11.566 -0.000) 11.566 7.308 ( -0.000 -1.395 0.000) 1.395 7.449 ( -0.000 -1.093 0.000) 1.093 7.741 ( -0.000 -2.974 0.000) 2.974 9.758 ( -0.000 -0.948 0.000) 0.948 9.760 ( -0.000 -0.780 0.000) 0.780 10.613 ( 0.000 2.625 -0.000) 2.625 11.049 ( -0.000 -4.361 0.000) 4.361 11.139 ( 0.000 2.474 -0.000) 2.474 11.164 ( -0.000 -0.809 0.000) 0.809 11.514 ( 0.000 2.446 -0.000) 2.446 11.618 ( -0.000 -0.772 0.000) 0.772 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 4.706 22.012 0.000) 22.509 1.171 ( 10.743 17.407 0.000) 20.455 1.847 ( -1.658 -5.327 -0.000) 5.579 1.929 ( -0.071 0.655 0.000) 0.659 1.954 ( 10.598 19.804 0.000) 22.462 2.047 ( -2.999 1.544 -0.000) 3.374 2.126 ( -2.923 -0.567 -0.000) 2.978 2.275 ( -3.190 -1.464 -0.000) 3.510 2.276 ( -0.326 0.162 -0.000) 0.364 2.413 ( -2.021 -1.123 -0.000) 2.312 2.508 ( 1.925 0.036 0.000) 1.925 2.528 ( 4.158 6.625 0.000) 7.822 2.640 ( 0.547 -3.041 -0.000) 3.090 2.711 ( 10.712 9.510 0.000) 14.324 2.737 ( -6.492 -0.832 -0.000) 6.545 3.293 ( -3.380 -6.697 -0.000) 7.501 3.336 ( 4.061 3.384 0.000) 5.286 3.337 ( -2.419 9.292 0.000) 9.602 3.397 ( -3.813 -8.867 -0.000) 9.652 3.494 ( 9.575 -13.248 -0.000) 16.346 3.567 ( 0.646 1.081 0.000) 1.260 3.742 ( -4.386 -2.853 -0.000) 5.232 3.784 ( -0.785 -10.176 -0.000) 10.206 4.009 ( 3.883 11.841 0.000) 12.461 4.037 ( -8.813 -1.212 -0.000) 8.896 4.179 ( -5.883 2.426 -0.000) 6.363 4.277 ( -8.640 1.376 -0.000) 8.749 4.437 ( -6.647 -7.103 -0.000) 9.728 4.529 ( 2.228 -5.018 -0.000) 5.490 4.550 ( -0.674 3.829 0.000) 3.888 4.756 ( 3.556 -0.674 0.000) 3.620 4.930 ( 5.345 -2.335 0.000) 5.833 5.021 ( 1.527 1.699 0.000) 2.284 5.187 ( 10.352 0.803 0.000) 10.383 5.234 ( -2.574 8.201 0.000) 8.596 5.394 ( -2.681 -4.404 -0.000) 5.155 5.463 ( 1.449 2.265 0.000) 2.689 5.471 ( -5.345 -7.605 -0.000) 9.295 5.714 ( -0.737 4.166 0.000) 4.231 6.123 ( 6.621 -1.757 0.000) 6.850 6.188 ( -3.365 -0.416 -0.000) 3.391 6.347 ( 0.292 -4.221 -0.000) 4.231 6.832 ( -1.531 12.197 0.000) 12.293 7.232 ( -3.045 -7.292 -0.000) 7.902 7.397 ( 1.279 -0.593 0.000) 1.410 7.731 ( 4.156 -4.041 -0.000) 5.797 9.724 ( -0.931 -0.855 -0.000) 1.264 9.735 ( -0.556 -0.835 -0.000) 1.003 10.622 ( -4.037 3.055 0.000) 5.063 10.840 ( -6.681 -6.174 -0.000) 9.097 11.134 ( -0.216 -1.439 -0.000) 1.455 11.225 ( 1.204 3.483 0.000) 3.686 11.546 ( 0.008 0.384 0.000) 0.384 11.712 ( 5.376 1.849 0.000) 5.685 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 8.122 -8.122 -15.188) 19.042 1.224 ( 8.184 -8.184 -16.998) 20.564 1.883 ( -2.434 2.434 0.731) 3.520 1.941 ( 7.708 -7.708 -15.440) 18.900 2.018 ( -1.159 1.159 2.593) 3.067 2.090 ( -1.311 1.311 -1.400) 2.324 2.174 ( 1.453 -1.453 -3.613) 4.156 2.224 ( 7.305 -7.305 -0.221) 10.333 2.287 ( -1.251 1.251 0.154) 1.776 2.453 ( 0.742 -0.742 -1.520) 1.847 2.457 ( -0.079 0.079 -0.279) 0.301 2.468 ( 0.982 -0.982 -3.256) 3.540 2.548 ( -1.301 1.301 -0.565) 1.924 2.697 ( -1.553 1.553 0.998) 2.412 2.869 ( 2.518 -2.518 -3.932) 5.305 2.871 ( 7.842 -7.842 11.555) 16.015 3.274 ( -8.241 8.241 3.894) 12.288 3.472 ( -0.024 0.024 4.307) 4.307 3.513 ( -0.847 0.847 -0.820) 1.452 3.604 ( -7.111 7.111 0.003) 10.056 3.712 ( -0.949 0.949 -0.722) 1.524 3.842 ( 5.618 -5.618 -4.967) 9.369 3.887 ( -2.099 2.099 -7.694) 8.247 4.048 ( -1.782 1.782 0.697) 2.615 4.110 ( -2.269 2.269 -4.325) 5.385 4.182 ( -2.760 2.760 -1.463) 4.169 4.308 ( -4.732 4.732 4.472) 8.048 4.408 ( -0.621 0.621 8.527) 8.572 4.500 ( 4.474 -4.474 3.650) 7.305 4.591 ( 10.353 -10.353 7.714) 16.549 4.653 ( -3.399 3.399 -5.549) 7.342 4.774 ( -2.132 2.132 -0.235) 3.025 4.939 ( 4.088 -4.088 -3.297) 6.656 5.022 ( -3.777 3.777 -2.753) 6.010 5.314 ( -2.182 2.182 9.233) 9.736 5.349 ( -0.699 0.699 2.612) 2.793 5.496 ( 4.528 -4.528 -9.613) 11.551 5.520 ( -2.335 2.335 2.897) 4.393 5.955 ( -2.916 2.916 -5.985) 7.269 6.072 ( -0.213 0.213 7.398) 7.404 6.144 ( -1.771 1.771 0.969) 2.685 6.474 ( -3.058 3.058 -3.714) 5.701 6.614 ( 6.586 -6.586 -0.288) 9.319 7.131 ( 10.162 -10.162 12.356) 18.952 7.396 ( -4.384 4.384 -1.319) 6.339 7.530 ( 1.318 -1.318 -0.001) 1.865 9.744 ( -0.722 0.722 0.149) 1.032 9.745 ( -0.654 0.654 0.415) 1.014 10.574 ( -0.124 0.124 0.335) 0.378 10.697 ( 2.890 -2.890 2.362) 4.720 11.077 ( 2.453 -2.453 3.834) 5.171 11.512 ( -1.086 1.086 0.863) 1.762 11.612 ( -3.669 3.669 -3.138) 6.064 11.768 ( -4.600 4.600 -6.093) 8.913 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 7.383 5.427 0.000) 9.163 1.684 ( 7.693 10.386 0.000) 12.925 1.758 ( -0.283 0.377 0.000) 0.472 1.937 ( -1.568 0.365 -0.000) 1.610 1.976 ( -2.160 -6.641 -0.000) 6.983 2.012 ( -5.840 3.944 -0.000) 7.047 2.061 ( 0.029 -2.134 -0.000) 2.134 2.155 ( -3.032 -2.746 -0.000) 4.090 2.270 ( -0.430 0.058 -0.000) 0.434 2.382 ( -6.536 1.753 -0.000) 6.766 2.390 ( -2.047 3.767 0.000) 4.288 2.486 ( -6.886 -2.825 -0.000) 7.443 2.503 ( 0.232 -0.500 -0.000) 0.551 3.086 ( -0.439 -4.483 -0.000) 4.505 3.171 ( 11.100 2.986 0.000) 11.495 3.200 ( 11.715 -0.707 0.000) 11.736 3.306 ( 3.795 3.276 0.000) 5.013 3.419 ( 4.570 -6.690 -0.000) 8.102 3.431 ( -4.335 3.154 0.000) 5.361 3.480 ( -4.109 -2.439 -0.000) 4.779 3.571 ( -4.465 0.343 -0.000) 4.479 3.614 ( -0.027 2.415 0.000) 2.415 3.735 ( 10.392 10.587 0.000) 14.835 3.827 ( -5.713 1.765 -0.000) 5.979 4.013 ( -11.627 5.563 -0.000) 12.890 4.169 ( -5.070 -4.925 -0.000) 7.069 4.267 ( -1.759 -1.080 -0.000) 2.064 4.372 ( 3.808 2.820 0.000) 4.738 4.561 ( 7.783 0.903 0.000) 7.835 4.590 ( -0.984 3.483 0.000) 3.620 4.760 ( 3.868 -6.048 -0.000) 7.179 4.834 ( -9.584 -6.740 -0.000) 11.717 4.908 ( -0.649 -3.107 -0.000) 3.174 5.289 ( -0.815 -1.007 -0.000) 1.296 5.307 ( 1.243 -2.899 -0.000) 3.154 5.327 ( -3.432 6.075 0.000) 6.978 5.365 ( 9.040 -5.696 0.000) 10.685 5.503 ( 2.655 -2.580 -0.000) 3.702 5.759 ( -5.050 6.492 0.000) 8.224 6.108 ( -0.448 -2.081 -0.000) 2.129 6.127 ( -6.401 4.802 0.000) 8.001 6.393 ( 7.312 -3.537 0.000) 8.122 6.992 ( -2.152 -5.951 -0.000) 6.328 7.005 ( -3.438 7.854 0.000) 8.574 7.411 ( 3.293 -3.262 -0.000) 4.635 7.735 ( 3.091 -2.743 -0.000) 4.132 9.694 ( -0.773 -0.058 -0.000) 0.775 9.710 ( -0.562 -0.142 -0.000) 0.580 10.586 ( -3.214 -0.765 -0.000) 3.304 10.605 ( -4.990 0.576 -0.000) 5.024 11.105 ( 0.510 -1.297 -0.000) 1.393 11.307 ( -0.149 2.386 0.000) 2.390 11.548 ( 0.459 -0.528 -0.000) 0.699 11.841 ( 2.318 1.340 0.000) 2.678 ======================= Grid point 34 (19/42) ======================= q-point: ( 0.58 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 1.305 4.110 -3.375) 5.476 1.592 ( -1.305 4.110 3.375) 5.476 1.768 ( 1.526 -1.175 -6.047) 6.347 1.768 ( -1.526 -1.175 6.047) 6.347 2.088 ( 2.168 -0.327 -3.927) 4.498 2.088 ( -2.168 -0.327 3.927) 4.498 2.239 ( -5.163 -6.744 -0.850) 8.536 2.239 ( 5.163 -6.744 0.850) 8.536 2.343 ( -1.431 -4.458 -1.987) 5.087 2.343 ( 1.431 -4.458 1.987) 5.087 2.526 ( 3.029 0.352 -1.652) 3.468 2.526 ( -3.029 0.352 1.652) 3.468 2.691 ( -1.184 1.360 -4.809) 5.135 2.691 ( 1.184 1.360 4.809) 5.135 3.063 ( -7.777 9.356 0.209) 12.168 3.063 ( 7.777 9.356 -0.209) 12.168 3.357 ( -7.634 5.086 -3.395) 9.781 3.357 ( 7.634 5.086 3.395) 9.781 3.428 ( -5.725 1.973 -8.879) 10.747 3.428 ( 5.725 1.973 8.879) 10.747 3.573 ( -5.137 -3.783 0.264) 6.385 3.573 ( 5.137 -3.783 -0.264) 6.385 3.867 ( 0.178 -5.011 -5.020) 7.096 3.867 ( -0.178 -5.011 5.020) 7.096 4.262 ( 1.324 -7.161 -1.748) 7.489 4.262 ( -1.324 -7.161 1.748) 7.489 4.357 ( -2.377 0.706 -0.690) 2.574 4.357 ( 2.377 0.706 0.690) 2.574 4.459 ( 5.174 5.096 -6.196) 9.546 4.459 ( -5.174 5.096 6.196) 9.546 4.821 ( -2.121 -6.567 -7.167) 9.949 4.821 ( 2.121 -6.567 7.167) 9.949 4.992 ( -2.816 2.937 -7.896) 8.883 4.992 ( 2.816 2.937 7.896) 8.883 5.341 ( -0.543 2.256 -3.418) 4.131 5.341 ( 0.543 2.256 3.418) 4.131 5.439 ( -5.988 -0.069 0.053) 5.989 5.439 ( 5.988 -0.069 -0.053) 5.989 5.995 ( 2.732 0.575 -4.859) 5.604 5.995 ( -2.732 0.575 4.859) 5.604 6.235 ( -6.252 -0.131 -0.117) 6.254 6.235 ( 6.252 -0.131 0.117) 6.254 7.064 ( -10.058 -3.044 -0.681) 10.531 7.064 ( 10.058 -3.044 0.681) 10.531 7.472 ( -2.850 4.060 -6.711) 8.345 7.472 ( 2.850 4.060 6.711) 8.345 9.720 ( 0.011 -0.650 -0.206) 0.682 9.720 ( -0.011 -0.650 0.206) 0.682 10.678 ( -2.417 -3.884 -0.686) 4.626 10.678 ( 2.417 -3.884 0.686) 4.626 11.257 ( -5.878 -1.762 -4.109) 7.385 11.257 ( 5.878 -1.762 4.109) 7.385 11.633 ( -1.948 2.976 -4.697) 5.892 11.633 ( 1.948 2.976 4.697) 5.892 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -10.545 10.545 6.392) 16.225 1.542 ( -6.896 6.896 4.430) 10.712 1.763 ( 1.904 -1.904 0.032) 2.693 1.993 ( 1.550 -1.550 -2.621) 3.417 2.017 ( 0.495 -0.495 2.948) 3.030 2.054 ( -0.460 0.460 2.961) 3.031 2.131 ( 1.676 -1.676 -4.464) 5.054 2.234 ( 1.721 -1.721 0.231) 2.444 2.280 ( 7.488 -7.488 -4.621) 11.555 2.306 ( 4.812 -4.812 4.777) 8.315 2.412 ( 1.734 -1.734 1.356) 2.803 2.548 ( 5.606 -5.606 -1.736) 8.116 2.709 ( -5.684 5.684 5.749) 9.883 2.760 ( -3.400 3.400 -4.011) 6.261 3.067 ( -12.285 12.285 3.628) 17.748 3.141 ( -4.180 4.180 -6.803) 9.013 3.334 ( -8.152 8.152 -2.224) 11.742 3.362 ( 1.662 -1.662 0.688) 2.449 3.489 ( -0.221 0.221 7.649) 7.655 3.492 ( 0.002 -0.002 -4.140) 4.140 3.634 ( 8.998 -8.998 1.363) 12.798 3.649 ( 1.531 -1.531 -0.784) 2.302 3.869 ( 8.558 -8.558 1.714) 12.224 3.918 ( 2.729 -2.729 -0.510) 3.893 3.922 ( -0.321 0.321 10.569) 10.578 4.225 ( 3.925 -3.925 -0.623) 5.585 4.296 ( -8.488 8.488 1.556) 12.105 4.428 ( -0.837 0.837 -10.027) 10.097 4.482 ( -1.199 1.199 4.953) 5.235 4.589 ( 0.663 -0.663 1.487) 1.758 4.690 ( 1.534 -1.534 -3.176) 3.846 4.815 ( 7.254 -7.254 -3.229) 10.755 4.959 ( -4.641 4.641 -3.501) 7.439 5.044 ( -0.651 0.651 1.749) 1.976 5.317 ( -1.496 1.496 -0.357) 2.146 5.343 ( -1.928 1.928 -0.658) 2.805 5.420 ( 1.846 -1.846 -2.606) 3.689 5.529 ( 2.785 -2.785 -0.016) 3.938 5.946 ( -0.951 0.951 6.905) 7.035 6.059 ( 2.754 -2.754 -5.132) 6.443 6.159 ( -3.986 3.986 3.723) 6.755 6.330 ( 2.541 -2.541 -2.632) 4.454 6.870 ( -4.411 4.411 0.389) 6.250 7.145 ( 6.516 -6.516 0.934) 9.262 7.466 ( -5.584 5.584 -5.296) 9.509 7.577 ( -0.790 0.790 0.311) 1.159 9.712 ( 0.623 -0.623 0.231) 0.911 9.714 ( 0.663 -0.663 -0.398) 1.018 10.560 ( 0.468 -0.468 -0.132) 0.675 10.668 ( 3.791 -3.791 -0.310) 5.370 11.179 ( -1.840 1.840 -3.222) 4.142 11.302 ( 4.171 -4.171 4.026) 7.142 11.638 ( -2.655 2.655 -3.615) 5.212 11.712 ( 0.217 -0.217 4.506) 4.516 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 0.000 12.153 3.789) 12.730 1.594 ( 0.000 12.733 1.009) 12.773 1.714 ( -0.000 -4.938 -1.264) 5.097 1.943 ( 0.000 -3.922 -7.744) 8.680 2.013 ( -0.000 2.627 4.685) 5.371 2.143 ( 0.000 1.384 -2.305) 2.689 2.261 ( -0.000 -3.670 4.092) 5.497 2.345 ( -0.000 1.779 3.435) 3.869 2.355 ( -0.000 -2.339 5.722) 6.182 2.454 ( 0.000 -2.035 -2.513) 3.233 2.469 ( 0.000 3.165 -0.447) 3.197 2.479 ( 0.000 -0.588 -3.696) 3.743 2.700 ( -0.000 -0.236 0.980) 1.008 2.737 ( 0.000 6.674 -2.335) 7.071 2.882 ( 0.000 18.389 -0.643) 18.400 2.987 ( -0.000 -15.651 -2.451) 15.842 3.224 ( -0.000 -8.566 8.919) 12.366 3.259 ( -0.000 -7.043 1.948) 7.308 3.376 ( 0.000 7.224 -3.696) 8.114 3.543 ( 0.000 -1.061 -1.946) 2.217 3.612 ( -0.000 -7.647 1.382) 7.771 3.631 ( 0.000 14.324 -3.727) 14.801 3.823 ( -0.000 3.122 3.820) 4.933 4.030 ( 0.000 3.104 -6.127) 6.868 4.267 ( 0.000 11.330 3.525) 11.866 4.295 ( -0.000 -3.149 -1.392) 3.443 4.370 ( -0.000 -8.002 -0.931) 8.056 4.435 ( -0.000 -5.143 -2.998) 5.953 4.446 ( -0.000 -1.948 0.569) 2.030 4.468 ( 0.000 0.136 -1.143) 1.151 4.685 ( -0.000 -2.726 11.755) 12.067 4.841 ( -0.000 -4.176 -0.568) 4.215 5.029 ( 0.000 2.222 -5.395) 5.835 5.089 ( -0.000 -0.011 1.143) 1.143 5.284 ( 0.000 1.449 -5.056) 5.259 5.355 ( -0.000 -5.828 -2.212) 6.234 5.414 ( 0.000 8.529 0.378) 8.538 5.447 ( -0.000 -5.118 0.753) 5.173 5.879 ( -0.000 1.892 7.168) 7.413 6.022 ( 0.000 0.757 -0.846) 1.135 6.226 ( -0.000 -6.377 0.009) 6.377 6.287 ( 0.000 7.209 -2.454) 7.616 7.091 ( -0.000 -9.967 0.503) 9.980 7.116 ( 0.000 9.230 -0.543) 9.246 7.314 ( -0.000 -5.811 4.222) 7.183 7.538 ( 0.000 -0.456 -5.399) 5.418 9.726 ( -0.000 -0.303 0.101) 0.319 9.728 ( 0.000 0.061 0.042) 0.074 10.714 ( 0.000 0.351 0.066) 0.357 10.762 ( -0.000 -3.604 -2.769) 4.545 11.168 ( -0.000 -6.123 7.071) 9.354 11.317 ( 0.000 6.156 0.035) 6.156 11.610 ( 0.000 2.285 -1.506) 2.737 11.619 ( 0.000 2.235 -2.111) 3.075 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.000 0.000 -25.040) 25.040 0.476 ( 0.000 0.000 -25.040) 25.040 0.892 ( 0.000 0.000 -46.943) 46.943 1.920 ( -0.000 -0.000 0.039) 0.039 2.074 ( 0.000 0.000 -2.737) 2.737 2.074 ( 0.000 0.000 -2.737) 2.737 2.158 ( -0.000 -0.000 3.273) 3.273 2.158 ( -0.000 -0.000 3.273) 3.273 2.310 ( 0.000 0.000 -1.558) 1.558 2.310 ( 0.000 0.000 -1.558) 1.558 2.455 ( -0.000 -0.000 0.490) 0.490 2.582 ( 0.000 0.000 -3.221) 3.221 2.611 ( -0.000 -0.000 0.793) 0.793 2.742 ( -0.000 -0.000 0.679) 0.679 2.742 ( -0.000 -0.000 0.679) 0.679 2.919 ( -0.000 -0.000 13.234) 13.234 3.515 ( -0.000 -0.000 1.322) 1.322 3.515 ( -0.000 -0.000 1.322) 1.322 3.550 ( 0.000 0.000 -4.926) 4.926 3.779 ( -0.000 -0.000 1.206) 1.206 3.779 ( -0.000 -0.000 1.206) 1.206 3.826 ( -0.000 -0.000 0.457) 0.457 3.838 ( 0.000 0.000 -6.631) 6.631 3.918 ( -0.000 -0.000 2.832) 2.832 4.128 ( -0.000 -0.000 1.399) 1.399 4.128 ( -0.000 -0.000 1.399) 1.399 4.363 ( 0.000 0.000 -6.840) 6.840 4.518 ( -0.000 -0.000 8.815) 8.815 4.518 ( -0.000 -0.000 8.815) 8.815 4.547 ( -0.000 -0.000 2.855) 2.855 4.631 ( 0.000 0.000 -10.622) 10.622 4.783 ( -0.000 -0.000 1.838) 1.838 4.783 ( -0.000 -0.000 1.838) 1.838 5.134 ( 0.000 0.000 -3.821) 3.821 5.155 ( 0.000 0.000 -9.387) 9.387 5.155 ( 0.000 0.000 -9.387) 9.387 5.538 ( -0.000 -0.000 6.943) 6.943 5.729 ( -0.000 -0.000 7.208) 7.208 6.108 ( -0.000 -0.000 0.343) 0.343 6.236 ( -0.000 -0.000 5.524) 5.524 6.442 ( -0.000 -0.000 0.139) 0.139 6.442 ( -0.000 -0.000 0.139) 0.139 6.466 ( -0.000 -0.000 4.289) 4.289 6.711 ( 0.000 0.000 -2.112) 2.112 7.468 ( 0.000 0.000 -0.943) 0.943 7.468 ( 0.000 0.000 -0.943) 0.943 9.767 ( -0.000 -0.000 0.247) 0.247 9.767 ( -0.000 -0.000 0.247) 0.247 10.580 ( -0.000 -0.000 0.256) 0.256 10.580 ( -0.000 -0.000 0.256) 0.256 11.084 ( -0.000 -0.000 2.811) 2.811 11.494 ( 0.000 0.000 -1.051) 1.051 11.640 ( 0.000 0.000 -1.225) 1.225 12.034 ( -0.000 -0.000 0.853) 0.853 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( -0.028 -11.528 -8.214) 14.155 1.601 ( 0.640 -1.519 -8.998) 9.148 1.770 ( -0.306 5.404 0.715) 5.460 1.926 ( 2.890 4.505 -0.011) 5.352 2.055 ( -0.443 -2.527 3.684) 4.490 2.075 ( -1.196 2.662 5.411) 6.148 2.136 ( -1.894 -0.905 -3.242) 3.862 2.288 ( -2.803 -0.787 1.330) 3.200 2.350 ( -6.143 5.954 2.053) 8.798 2.421 ( 1.343 0.268 -2.015) 2.436 2.487 ( 0.023 -1.722 0.361) 1.759 2.563 ( 4.345 -1.780 -0.464) 4.718 2.648 ( -3.231 0.777 0.595) 3.376 2.725 ( 0.790 -6.115 -4.615) 7.702 2.931 ( 3.252 -10.378 4.586) 11.802 2.960 ( 5.937 0.380 -4.622) 7.534 3.183 ( 3.801 -4.272 1.030) 5.810 3.397 ( -0.528 3.883 0.498) 3.950 3.456 ( -0.992 3.077 1.965) 3.783 3.528 ( 1.180 -1.624 0.559) 2.084 3.627 ( 4.421 7.004 -1.358) 8.393 3.859 ( -0.785 10.909 -2.652) 11.255 3.901 ( -6.751 9.281 -2.732) 11.797 4.028 ( -4.314 4.298 -1.308) 6.228 4.172 ( 0.157 -6.899 -2.523) 7.348 4.221 ( -3.117 -3.750 0.385) 4.891 4.264 ( -4.662 -2.306 3.646) 6.352 4.349 ( 1.554 -4.468 -4.743) 6.699 4.491 ( -2.160 1.551 1.696) 3.154 4.575 ( 3.519 7.541 0.832) 8.363 4.668 ( 6.026 -4.841 6.233) 9.930 4.717 ( 1.622 -1.252 -1.545) 2.567 4.974 ( -5.974 -3.968 4.812) 8.637 5.062 ( -0.395 -0.381 -2.749) 2.804 5.246 ( 1.420 -4.495 1.926) 5.092 5.303 ( -0.906 -2.825 -1.206) 3.203 5.418 ( -0.389 4.354 0.199) 4.376 5.574 ( -1.520 6.005 0.012) 6.194 5.976 ( 3.751 2.797 3.372) 5.767 6.038 ( -0.627 0.319 -1.925) 2.050 6.107 ( 2.372 -6.559 -0.263) 6.979 6.417 ( -4.240 8.228 -2.635) 9.625 6.826 ( 0.224 -10.950 0.141) 10.954 7.162 ( 7.685 -8.351 5.617) 12.663 7.300 ( -4.607 5.497 0.133) 7.173 7.573 ( 3.043 -0.894 -2.486) 4.030 9.721 ( -0.661 0.599 0.319) 0.947 9.728 ( -0.652 0.551 0.067) 0.856 10.601 ( -3.305 -2.922 0.171) 4.414 10.717 ( -0.173 -0.496 -0.347) 0.629 11.075 ( 1.421 -3.587 3.843) 5.446 11.417 ( -2.290 4.936 0.910) 5.517 11.586 ( -2.781 2.114 -0.563) 3.538 11.782 ( 2.624 3.141 -4.083) 5.781 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 13.242 13.242 -4.321) 19.219 1.470 ( 11.081 11.081 -3.178) 15.989 1.775 ( -2.584 -2.584 1.329) 3.889 1.977 ( 0.384 0.384 -4.231) 4.265 1.979 ( -0.563 -0.563 -0.606) 1.000 2.057 ( -1.488 -1.488 3.458) 4.048 2.152 ( -0.556 -0.556 -3.047) 3.146 2.231 ( -2.385 -2.385 -0.532) 3.415 2.256 ( -2.867 -2.867 0.549) 4.091 2.361 ( -6.198 -6.198 3.600) 9.476 2.382 ( -1.863 -1.863 -1.486) 3.024 2.577 ( 1.546 1.546 -5.990) 6.377 2.578 ( -5.446 -5.446 1.346) 7.819 2.866 ( 10.764 10.764 5.299) 16.119 3.017 ( 13.992 13.992 -1.932) 19.881 3.251 ( 1.762 1.762 4.837) 5.441 3.306 ( -0.678 -0.678 -9.075) 9.125 3.348 ( -1.644 -1.644 -0.941) 2.508 3.401 ( 4.957 4.957 3.662) 7.909 3.561 ( 0.625 0.625 2.809) 2.945 3.628 ( -6.713 -6.713 0.199) 9.495 3.643 ( -2.764 -2.764 -1.156) 4.077 3.749 ( -1.437 -1.437 -7.497) 7.768 3.845 ( -5.430 -5.430 -0.534) 7.698 3.958 ( -4.997 -4.997 3.248) 7.777 4.240 ( -0.210 -0.210 0.774) 0.829 4.242 ( 9.525 9.525 -3.671) 13.961 4.365 ( -4.084 -4.084 -6.422) 8.637 4.539 ( 0.705 0.705 2.182) 2.399 4.565 ( 0.251 0.251 -0.484) 0.600 4.843 ( -1.402 -1.402 11.165) 11.340 4.858 ( 0.450 0.450 -4.367) 4.413 4.919 ( -4.457 -4.457 4.535) 7.764 5.192 ( 2.327 2.327 8.666) 9.270 5.291 ( -0.029 -0.029 -0.507) 0.509 5.345 ( -1.756 -1.756 -0.537) 2.541 5.471 ( 2.194 2.194 -5.893) 6.660 5.480 ( -1.636 -1.636 2.868) 3.685 5.795 ( 0.809 0.809 -8.935) 9.007 6.115 ( -0.733 -0.733 -0.893) 1.369 6.134 ( -2.182 -2.182 2.809) 4.173 6.380 ( 1.247 1.247 2.313) 2.908 6.863 ( 4.529 4.529 -0.273) 6.411 7.131 ( -6.197 -6.197 -0.535) 8.780 7.456 ( 1.693 1.693 -2.430) 3.412 7.691 ( 0.889 0.889 7.926) 8.026 9.707 ( -0.753 -0.753 -0.273) 1.100 9.719 ( -0.682 -0.682 0.152) 0.976 10.563 ( -0.588 -0.588 0.162) 0.847 10.683 ( -4.894 -4.894 1.224) 7.029 11.186 ( -1.578 -1.578 -4.547) 5.065 11.246 ( 0.931 0.931 0.715) 1.498 11.592 ( 0.537 0.537 -3.985) 4.057 11.755 ( 2.490 2.490 4.286) 5.547 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 0.000 0.000 1.827) 1.827 1.741 ( 0.000 0.000 2.995) 2.995 1.865 ( 0.000 0.000 -3.046) 3.046 1.969 ( -0.000 -0.000 -5.709) 5.709 1.974 ( 0.000 0.000 -2.699) 2.699 1.986 ( 0.000 0.000 -6.813) 6.813 2.027 ( 0.000 0.000 4.166) 4.166 2.086 ( -0.000 -0.000 1.557) 1.557 2.232 ( 0.000 0.000 3.522) 3.522 2.256 ( 0.000 0.000 8.070) 8.070 2.322 ( 0.000 0.000 -2.354) 2.354 2.395 ( 0.000 0.000 1.092) 1.092 2.632 ( 0.000 0.000 -10.089) 10.089 3.114 ( 0.000 0.000 15.311) 15.311 3.135 ( 0.000 0.000 -5.591) 5.591 3.291 ( 0.000 0.000 1.683) 1.683 3.365 ( -0.000 -0.000 -0.454) 0.454 3.390 ( 0.000 0.000 1.272) 1.272 3.427 ( 0.000 0.000 -2.302) 2.302 3.524 ( 0.000 0.000 -3.362) 3.362 3.582 ( 0.000 0.000 3.416) 3.416 3.712 ( 0.000 0.000 4.891) 4.891 3.713 ( 0.000 0.000 -15.189) 15.189 3.848 ( 0.000 0.000 -0.025) 0.025 3.890 ( 0.000 0.000 1.374) 1.374 4.174 ( -0.000 -0.000 8.086) 8.086 4.211 ( 0.000 0.000 -10.436) 10.436 4.466 ( 0.000 0.000 -4.479) 4.479 4.561 ( 0.000 0.000 1.094) 1.094 4.634 ( 0.000 0.000 2.974) 2.974 4.687 ( 0.000 0.000 2.070) 2.070 4.767 ( 0.000 0.000 9.949) 9.949 4.877 ( 0.000 0.000 -6.980) 6.980 5.228 ( 0.000 0.000 8.245) 8.245 5.310 ( -0.000 -0.000 -1.987) 1.987 5.328 ( 0.000 0.000 -4.285) 4.285 5.434 ( 0.000 0.000 5.384) 5.384 5.496 ( 0.000 0.000 2.458) 2.458 5.814 ( 0.000 0.000 -9.820) 9.820 6.069 ( 0.000 0.000 3.458) 3.458 6.118 ( 0.000 0.000 -7.495) 7.495 6.427 ( 0.000 0.000 5.885) 5.885 6.962 ( 0.000 0.000 -0.106) 0.106 6.967 ( 0.000 0.000 0.106) 0.106 7.488 ( 0.000 0.000 -4.182) 4.182 7.714 ( 0.000 0.000 5.466) 5.466 9.689 ( 0.000 0.000 -0.449) 0.449 9.703 ( 0.000 0.000 0.119) 0.119 10.546 ( 0.000 0.000 0.023) 0.023 10.549 ( 0.000 0.000 0.154) 0.154 11.148 ( 0.000 0.000 -3.527) 3.527 11.280 ( 0.000 0.000 2.473) 2.473 11.600 ( 0.000 0.000 -4.591) 4.591 11.819 ( 0.000 0.000 4.716) 4.716 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 0.000 20.404 -0.000) 20.404 1.140 ( 0.000 23.355 -0.000) 23.355 1.796 ( 0.000 32.156 -0.000) 32.156 1.864 ( -0.000 -6.388 0.000) 6.388 1.931 ( 0.000 0.752 -0.000) 0.752 2.071 ( -0.000 -0.710 0.000) 0.710 2.209 ( 0.000 2.396 -0.000) 2.396 2.280 ( 0.000 0.234 -0.000) 0.234 2.353 ( 0.000 0.939 -0.000) 0.939 2.376 ( 0.000 3.802 -0.000) 3.802 2.428 ( 0.000 5.957 -0.000) 5.957 2.464 ( 0.000 3.848 -0.000) 3.848 2.609 ( 0.000 3.394 -0.000) 3.394 2.659 ( -0.000 -5.455 0.000) 5.455 2.856 ( -0.000 -1.052 0.000) 1.052 3.297 ( -0.000 -12.753 0.000) 12.753 3.333 ( -0.000 -7.881 0.000) 7.881 3.352 ( -0.000 -3.911 0.000) 3.911 3.375 ( 0.000 12.927 -0.000) 12.927 3.445 ( -0.000 -11.810 0.000) 11.810 3.562 ( 0.000 0.796 -0.000) 0.796 3.743 ( -0.000 -0.229 0.000) 0.229 3.794 ( -0.000 -3.816 0.000) 3.816 4.003 ( 0.000 1.342 -0.000) 1.342 4.089 ( -0.000 -1.003 0.000) 1.003 4.300 ( 0.000 5.132 -0.000) 5.132 4.476 ( 0.000 0.574 -0.000) 0.574 4.480 ( -0.000 -5.486 0.000) 5.486 4.517 ( 0.000 3.237 -0.000) 3.237 4.602 ( -0.000 -5.306 0.000) 5.306 4.642 ( -0.000 -10.466 0.000) 10.466 4.863 ( 0.000 5.574 -0.000) 5.574 4.978 ( 0.000 2.566 -0.000) 2.566 5.055 ( 0.000 3.069 -0.000) 3.069 5.268 ( 0.000 8.077 -0.000) 8.077 5.435 ( -0.000 -6.779 0.000) 6.779 5.439 ( 0.000 4.468 -0.000) 4.468 5.553 ( -0.000 -9.208 0.000) 9.208 5.693 ( 0.000 5.188 -0.000) 5.188 6.016 ( -0.000 -0.159 0.000) 0.159 6.227 ( 0.000 0.265 -0.000) 0.265 6.356 ( -0.000 -5.776 0.000) 5.776 6.869 ( 0.000 12.965 -0.000) 12.965 7.246 ( -0.000 -4.863 0.000) 4.863 7.399 ( -0.000 -3.927 0.000) 3.927 7.662 ( -0.000 -3.943 0.000) 3.943 9.736 ( -0.000 -0.827 0.000) 0.827 9.740 ( -0.000 -0.937 0.000) 0.937 10.678 ( 0.000 2.938 -0.000) 2.938 10.933 ( -0.000 -6.111 0.000) 6.111 11.136 ( -0.000 -1.841 0.000) 1.841 11.212 ( 0.000 4.167 -0.000) 4.167 11.572 ( 0.000 2.756 -0.000) 2.756 11.606 ( 0.000 0.095 -0.000) 0.095 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 0.000 -12.226 -18.145) 21.879 1.085 ( 0.000 -14.105 -18.257) 23.071 1.799 ( 0.000 -7.253 -24.422) 25.476 1.907 ( 0.000 1.569 0.264) 1.591 2.079 ( 0.000 1.601 0.426) 1.657 2.113 ( -0.000 -2.197 0.495) 2.253 2.122 ( -0.000 -1.786 2.154) 2.798 2.156 ( 0.000 -2.938 -3.759) 4.771 2.347 ( 0.000 -0.500 -2.908) 2.951 2.350 ( -0.000 -1.163 0.449) 1.247 2.461 ( -0.000 -0.823 -0.416) 0.922 2.526 ( 0.000 6.271 -5.596) 8.405 2.561 ( 0.000 2.572 1.869) 3.179 2.713 ( -0.000 1.001 0.988) 1.406 2.783 ( -0.000 -12.118 12.884) 17.688 2.824 ( -0.000 -5.934 -2.375) 6.391 3.405 ( 0.000 9.516 4.228) 10.413 3.474 ( -0.000 -0.289 3.374) 3.386 3.543 ( 0.000 6.113 1.546) 6.305 3.671 ( 0.000 7.665 -2.403) 8.032 3.696 ( 0.000 8.956 0.541) 8.973 3.741 ( 0.000 -5.354 -6.843) 8.688 3.963 ( 0.000 2.189 -6.776) 7.121 4.016 ( -0.000 -4.957 0.754) 5.014 4.199 ( -0.000 -6.476 -0.809) 6.527 4.217 ( 0.000 4.914 2.134) 5.357 4.325 ( -0.000 -7.082 4.836) 8.576 4.423 ( -0.000 1.822 4.021) 4.414 4.438 ( -0.000 -6.952 6.546) 9.549 4.479 ( -0.000 -2.436 6.769) 7.194 4.675 ( 0.000 6.130 -1.414) 6.291 4.776 ( 0.000 7.801 -7.020) 10.494 4.901 ( -0.000 -9.377 -2.655) 9.746 5.128 ( 0.000 3.220 -3.942) 5.090 5.301 ( 0.000 1.303 -2.240) 2.592 5.355 ( -0.000 2.138 4.586) 5.059 5.413 ( -0.000 -2.170 -0.703) 2.281 5.560 ( -0.000 -0.390 2.147) 2.182 6.050 ( 0.000 2.888 0.551) 2.940 6.082 ( -0.000 0.385 8.356) 8.364 6.105 ( 0.000 10.068 -5.589) 11.515 6.494 ( 0.000 2.890 -3.026) 4.184 6.584 ( -0.000 -11.252 0.579) 11.267 6.977 ( -0.000 -13.798 11.241) 17.797 7.467 ( 0.000 2.391 0.095) 2.393 7.489 ( 0.000 0.264 -1.843) 1.862 9.750 ( 0.000 0.800 0.358) 0.877 9.755 ( 0.000 0.540 0.334) 0.635 10.603 ( -0.000 -2.473 0.342) 2.496 10.634 ( -0.000 -4.433 2.304) 4.996 11.050 ( -0.000 -2.861 3.949) 4.876 11.516 ( 0.000 0.410 -0.133) 0.431 11.655 ( 0.000 1.076 -1.651) 1.970 11.839 ( 0.000 12.974 -5.438) 14.068 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 6.158 12.286 0.000) 13.743 1.580 ( 1.966 14.941 0.000) 15.070 1.760 ( 0.196 -2.070 -0.000) 2.079 1.949 ( -0.328 1.238 0.000) 1.281 2.034 ( 0.482 -2.638 -0.000) 2.682 2.095 ( -7.978 -9.567 -0.000) 12.457 2.178 ( -7.212 4.945 0.000) 8.744 2.184 ( 0.015 0.249 0.000) 0.250 2.283 ( -0.818 0.535 -0.000) 0.978 2.450 ( -3.174 4.261 0.000) 5.314 2.494 ( 0.749 -0.872 -0.000) 1.149 2.509 ( -3.186 -1.057 -0.000) 3.357 2.633 ( -5.603 -1.538 -0.000) 5.810 2.908 ( 10.998 7.899 0.000) 13.541 2.943 ( 9.000 6.263 0.000) 10.964 3.114 ( -0.856 -9.881 -0.000) 9.918 3.191 ( 9.895 -2.689 0.000) 10.254 3.283 ( 4.735 -5.760 -0.000) 7.457 3.478 ( 5.758 8.245 0.000) 10.057 3.521 ( -2.604 -0.113 -0.000) 2.607 3.560 ( -2.951 -6.150 -0.000) 6.822 3.637 ( -3.025 9.897 0.000) 10.349 3.741 ( -3.914 3.516 0.000) 5.261 3.997 ( -8.995 -0.013 -0.000) 8.995 4.273 ( -8.661 3.558 -0.000) 9.363 4.280 ( 3.798 9.002 0.000) 9.770 4.292 ( -5.436 -5.413 -0.000) 7.672 4.327 ( -6.825 3.658 -0.000) 7.744 4.398 ( 5.798 -5.172 -0.000) 7.770 4.617 ( -0.201 1.370 0.000) 1.385 4.627 ( 8.224 -8.321 -0.000) 11.699 4.905 ( 0.302 -3.785 -0.000) 3.797 4.992 ( -2.935 -4.420 -0.000) 5.306 5.148 ( 6.859 -3.011 0.000) 7.491 5.321 ( -1.828 -0.668 -0.000) 1.946 5.330 ( -1.974 -4.621 -0.000) 5.025 5.401 ( -2.856 6.387 0.000) 6.996 5.460 ( 1.300 -2.141 -0.000) 2.504 5.822 ( -0.005 5.417 0.000) 5.417 6.084 ( 3.692 -1.684 0.000) 4.058 6.250 ( 3.592 -5.180 -0.000) 6.304 6.258 ( -4.877 6.899 0.000) 8.449 7.049 ( -2.735 -9.366 -0.000) 9.757 7.082 ( -3.197 9.991 0.000) 10.490 7.326 ( 4.002 -6.123 -0.000) 7.315 7.649 ( 4.324 -3.107 -0.000) 5.324 9.713 ( -0.890 -0.135 -0.000) 0.900 9.723 ( -0.499 -0.181 -0.000) 0.530 10.668 ( -3.751 -0.983 -0.000) 3.877 10.731 ( -5.669 -2.091 -0.000) 6.043 11.092 ( 0.593 -2.430 -0.000) 2.502 11.310 ( -0.169 4.327 0.000) 4.330 11.553 ( -1.610 0.764 -0.000) 1.782 11.760 ( 5.223 2.630 0.000) 5.848 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 4.945 -4.945 -0.000) 6.993 1.693 ( -0.782 0.782 0.000) 1.106 1.782 ( -0.191 0.191 0.000) 0.271 1.946 ( -1.413 1.413 0.000) 1.998 2.003 ( 2.249 -2.249 -0.000) 3.181 2.030 ( -2.718 2.718 0.000) 3.844 2.102 ( -0.717 0.717 0.000) 1.014 2.158 ( -7.878 7.878 0.000) 11.142 2.269 ( -0.000 0.000 0.000) 0.000 2.414 ( -1.890 1.890 0.000) 2.672 2.490 ( 0.695 -0.695 -0.000) 0.983 2.515 ( -6.957 4.334 -0.000) 8.197 2.515 ( -4.371 6.994 0.000) 8.247 2.972 ( 5.373 -5.373 -0.000) 7.598 2.980 ( 14.652 -14.652 -0.000) 20.720 3.165 ( 4.277 -4.277 -0.000) 6.049 3.269 ( 4.311 -4.311 -0.000) 6.096 3.370 ( 0.604 -0.604 -0.000) 0.854 3.419 ( -1.968 1.968 0.000) 2.782 3.535 ( -0.256 0.256 0.000) 0.362 3.616 ( -3.484 3.484 0.000) 4.927 3.751 ( -8.954 8.954 0.000) 12.664 3.906 ( -6.037 6.037 0.000) 8.538 3.947 ( -2.062 2.062 0.000) 2.916 4.114 ( -0.438 0.438 0.000) 0.619 4.126 ( -1.961 1.961 0.000) 2.774 4.272 ( -8.949 8.949 0.000) 12.656 4.307 ( 5.915 -5.915 -0.000) 8.365 4.595 ( 7.685 -7.685 -0.000) 10.869 4.613 ( -0.465 0.465 0.000) 0.658 4.709 ( -1.513 1.513 0.000) 2.139 4.729 ( -1.706 1.706 0.000) 2.412 4.833 ( 3.869 -3.869 -0.000) 5.472 5.191 ( 7.276 -7.276 -0.000) 10.289 5.271 ( 1.047 -1.047 -0.000) 1.480 5.279 ( 1.275 -1.275 -0.000) 1.803 5.437 ( 2.032 -2.032 -0.000) 2.873 5.463 ( -6.073 6.073 0.000) 8.588 5.894 ( -5.354 5.354 0.000) 7.571 6.077 ( 0.951 -0.951 -0.000) 1.346 6.265 ( 7.967 -7.967 -0.000) 11.267 6.283 ( -8.472 8.472 0.000) 11.982 6.879 ( 4.245 -4.245 -0.000) 6.004 7.170 ( -6.948 6.948 0.000) 9.827 7.291 ( 7.581 -7.581 -0.000) 10.721 7.670 ( 3.263 -3.263 -0.000) 4.615 9.701 ( -0.687 0.687 0.000) 0.972 9.715 ( -0.499 0.499 0.000) 0.706 10.558 ( -0.270 0.270 0.000) 0.382 10.680 ( -3.630 3.630 0.000) 5.134 11.071 ( 1.827 -1.827 -0.000) 2.584 11.360 ( -2.454 2.454 0.000) 3.470 11.544 ( -0.683 0.683 0.000) 0.966 11.854 ( 0.308 -0.308 -0.000) 0.436 ======================= Grid point 63 (30/42) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -2.100 2.295 -1.545) 3.473 1.674 ( 2.100 2.295 1.545) 3.473 1.808 ( -1.715 6.012 -3.142) 6.997 1.808 ( 1.715 6.012 3.142) 6.997 2.074 ( 1.743 -1.407 -3.386) 4.060 2.074 ( -1.743 -1.407 3.386) 4.060 2.124 ( -4.066 -3.467 0.223) 5.348 2.124 ( 4.066 -3.467 -0.223) 5.348 2.238 ( -0.691 -5.524 -1.825) 5.859 2.238 ( 0.691 -5.524 1.825) 5.859 2.436 ( 1.314 -5.787 -1.639) 6.156 2.436 ( -1.314 -5.787 1.639) 6.156 2.785 ( 0.920 5.062 -10.764) 11.930 2.785 ( -0.920 5.062 10.764) 11.930 3.200 ( 0.549 3.550 -3.359) 4.918 3.200 ( -0.549 3.550 3.359) 4.918 3.404 ( -5.149 -1.624 -1.957) 5.742 3.404 ( 5.149 -1.624 1.957) 5.743 3.495 ( -0.564 -0.419 -3.154) 3.231 3.495 ( 0.564 -0.419 3.154) 3.231 3.618 ( -8.470 10.636 -1.187) 13.648 3.618 ( 8.470 10.636 1.187) 13.648 3.725 ( -0.081 -5.054 -3.012) 5.884 3.725 ( 0.081 -5.054 3.012) 5.884 4.091 ( 6.863 -6.705 -5.639) 11.129 4.091 ( -6.863 -6.705 5.639) 11.129 4.448 ( -0.786 4.187 -6.546) 7.810 4.448 ( 0.786 4.187 6.546) 7.810 4.536 ( 1.942 0.524 -8.374) 8.613 4.536 ( -1.942 0.524 8.374) 8.613 4.679 ( 0.690 -4.074 -4.521) 6.125 4.679 ( -0.690 -4.074 4.521) 6.125 5.033 ( -1.044 1.020 -9.656) 9.766 5.033 ( 1.044 1.020 9.656) 9.766 5.361 ( -0.456 -0.060 -2.457) 2.500 5.361 ( 0.456 -0.060 2.457) 2.500 5.434 ( 5.013 -0.605 -2.788) 5.768 5.434 ( -5.013 -0.605 2.788) 5.768 5.989 ( 2.965 -1.079 -6.287) 7.035 5.989 ( -2.965 -1.079 6.287) 7.035 6.255 ( 4.354 1.840 -5.872) 7.538 6.255 ( -4.354 1.840 5.872) 7.538 6.997 ( -6.881 -2.745 -0.261) 7.413 6.997 ( 6.881 -2.745 0.261) 7.413 7.557 ( -1.115 3.260 -6.792) 7.615 7.557 ( 1.115 3.260 6.792) 7.615 9.705 ( 0.061 -0.619 -0.347) 0.712 9.705 ( -0.061 -0.619 0.347) 0.712 10.589 ( -2.830 -3.628 -0.155) 4.604 10.589 ( 2.830 -3.628 0.155) 4.604 11.229 ( -2.528 -0.817 -3.913) 4.729 11.229 ( 2.528 -0.817 3.913) 4.729 11.688 ( -1.391 1.873 -6.321) 6.738 11.688 ( 1.391 1.873 6.321) 6.738 ======================= Grid point 72 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 0.000 -6.826 -11.712) 13.555 1.602 ( 0.000 -2.333 -8.265) 8.588 1.824 ( 0.000 6.464 3.221) 7.222 1.848 ( 0.000 -1.612 -2.050) 2.608 2.068 ( -0.000 -7.949 6.819) 10.474 2.079 ( -0.000 3.159 4.439) 5.448 2.156 ( 0.000 -0.013 -3.340) 3.340 2.331 ( -0.000 -1.143 3.973) 4.134 2.354 ( 0.000 -3.419 -3.414) 4.832 2.438 ( 0.000 4.951 1.992) 5.337 2.454 ( 0.000 -0.716 -0.927) 1.172 2.537 ( -0.000 -2.169 -0.852) 2.330 2.687 ( 0.000 0.285 -0.138) 0.317 2.716 ( 0.000 -7.219 -10.795) 12.986 2.901 ( -0.000 -13.398 6.353) 14.828 2.912 ( 0.000 6.777 -1.654) 6.976 3.152 ( -0.000 -0.421 1.599) 1.654 3.368 ( 0.000 14.897 1.291) 14.953 3.476 ( -0.000 -0.361 1.386) 1.433 3.502 ( -0.000 -2.199 1.222) 2.516 3.572 ( 0.000 6.454 -1.492) 6.624 3.880 ( 0.000 5.575 -3.286) 6.471 3.978 ( 0.000 11.142 -1.783) 11.284 4.089 ( 0.000 0.815 -8.485) 8.524 4.159 ( -0.000 -6.149 -0.362) 6.160 4.284 ( -0.000 -0.224 1.138) 1.160 4.321 ( -0.000 -5.631 1.568) 5.845 4.372 ( -0.000 -5.578 3.171) 6.416 4.469 ( 0.000 5.975 -0.707) 6.016 4.534 ( -0.000 -10.320 8.275) 13.228 4.547 ( 0.000 6.369 1.488) 6.540 4.706 ( -0.000 -2.898 -2.034) 3.541 5.076 ( -0.000 0.624 1.372) 1.507 5.076 ( -0.000 -0.639 5.123) 5.163 5.224 ( -0.000 -7.764 -0.845) 7.810 5.368 ( 0.000 5.082 -5.282) 7.330 5.382 ( 0.000 1.481 -1.726) 2.274 5.574 ( 0.000 5.346 -1.099) 5.458 5.909 ( -0.000 0.657 7.070) 7.100 6.051 ( 0.000 2.284 -1.249) 2.603 6.092 ( -0.000 -5.367 -0.206) 5.371 6.463 ( 0.000 8.191 -4.391) 9.294 6.840 ( -0.000 -12.782 0.514) 12.792 7.057 ( -0.000 -11.554 6.477) 13.245 7.359 ( 0.000 6.981 0.312) 6.988 7.531 ( 0.000 -0.369 -2.605) 2.631 9.729 ( 0.000 0.511 0.213) 0.554 9.736 ( 0.000 0.611 0.168) 0.634 10.674 ( -0.000 -4.183 -0.494) 4.212 10.684 ( -0.000 -2.965 0.815) 3.075 11.058 ( -0.000 -4.319 3.957) 5.857 11.439 ( 0.000 4.810 1.554) 5.055 11.654 ( 0.000 1.754 -1.412) 2.252 11.722 ( 0.000 7.355 -4.325) 8.532 ======================= Grid point 73 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 4.674 -4.674 -11.887) 13.602 1.535 ( 5.242 -5.242 -16.185) 17.802 1.860 ( -2.940 2.940 2.250) 4.727 1.956 ( 0.698 -0.698 2.807) 2.975 2.006 ( 3.125 -3.125 7.137) 8.394 2.121 ( -1.608 1.608 -1.297) 2.618 2.146 ( -1.114 1.114 -1.041) 1.889 2.280 ( -0.996 0.996 0.900) 1.672 2.380 ( 4.621 -4.621 -6.561) 9.261 2.453 ( -0.200 -0.829 0.737) 1.127 2.453 ( 0.860 0.169 0.890) 1.249 2.478 ( -3.541 3.541 0.387) 5.022 2.680 ( -1.444 1.444 0.774) 2.184 2.684 ( 1.934 -1.934 -10.873) 11.211 2.703 ( 8.706 -8.706 5.783) 13.602 2.951 ( 3.756 -3.756 -4.672) 7.074 3.214 ( -7.886 7.886 2.407) 11.410 3.398 ( -0.230 0.230 3.099) 3.116 3.490 ( 1.549 -1.549 2.583) 3.387 3.606 ( -6.223 6.223 -0.191) 8.803 3.727 ( -1.875 1.875 -0.612) 2.722 3.946 ( 3.815 -3.815 -5.743) 7.879 4.012 ( 0.891 -0.891 -5.091) 5.245 4.032 ( 0.103 -0.103 0.691) 0.706 4.196 ( -2.642 2.642 -0.356) 3.753 4.203 ( -0.819 0.819 6.020) 6.130 4.241 ( -1.893 1.893 -8.008) 8.444 4.258 ( -3.719 3.719 6.860) 8.644 4.453 ( 10.902 -10.902 6.320) 16.663 4.474 ( 3.837 -3.837 -2.529) 5.987 4.685 ( -2.031 2.031 0.216) 2.880 4.873 ( -7.121 7.121 -6.984) 12.255 4.941 ( -4.285 4.285 11.500) 12.999 5.018 ( 3.942 -3.942 -3.886) 6.796 5.153 ( 1.499 -1.499 7.546) 7.838 5.332 ( -3.483 3.483 -2.789) 5.661 5.503 ( -2.448 2.448 0.540) 3.504 5.636 ( 1.227 -1.227 -5.365) 5.638 5.937 ( 4.386 -4.386 6.411) 8.921 6.024 ( -0.842 0.842 -1.922) 2.261 6.114 ( -3.526 3.526 1.798) 5.301 6.562 ( -4.147 4.147 -5.160) 7.811 6.619 ( 6.809 -6.809 -0.197) 9.632 6.934 ( 10.446 -10.446 8.575) 17.081 7.419 ( -4.450 4.450 -1.033) 6.377 7.548 ( 1.443 -1.443 -1.243) 2.389 9.737 ( -0.660 0.660 0.375) 1.006 9.741 ( -0.552 0.552 0.181) 0.802 10.569 ( -0.103 0.103 0.194) 0.243 10.674 ( 3.124 -3.124 0.447) 4.440 11.009 ( 2.346 -2.346 3.128) 4.560 11.494 ( -2.261 2.261 0.839) 3.306 11.650 ( -2.939 2.939 -1.291) 4.352 11.854 ( -3.374 3.374 -3.059) 5.668 ======================= Grid point 83 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.000 0.000 -21.779) 21.779 0.912 ( 0.000 0.000 -21.779) 21.779 1.705 ( 0.000 0.000 -39.974) 39.974 1.918 ( -0.000 -0.000 0.129) 0.129 2.082 ( -0.000 -0.000 4.715) 4.715 2.082 ( -0.000 -0.000 4.715) 4.715 2.132 ( 0.000 0.000 -2.973) 2.973 2.132 ( 0.000 0.000 -2.973) 2.973 2.348 ( 0.000 0.000 -2.649) 2.649 2.348 ( 0.000 0.000 -2.649) 2.649 2.444 ( -0.000 -0.000 0.632) 0.632 2.590 ( -0.000 -0.000 1.365) 1.365 2.627 ( -0.000 -0.000 16.818) 16.818 2.665 ( 0.000 0.000 -5.715) 5.715 2.725 ( -0.000 -0.000 1.114) 1.114 2.725 ( -0.000 -0.000 1.114) 1.114 3.466 ( -0.000 -0.000 3.698) 3.698 3.466 ( -0.000 -0.000 3.698) 3.698 3.674 ( 0.000 0.000 -8.081) 8.081 3.768 ( 0.000 0.000 -0.036) 0.036 3.768 ( 0.000 0.000 -0.036) 0.036 3.806 ( -0.000 -0.000 1.546) 1.546 3.844 ( -0.000 -0.000 5.284) 5.284 4.012 ( 0.000 0.000 -11.903) 11.903 4.091 ( -0.000 -0.000 2.518) 2.518 4.091 ( -0.000 -0.000 2.518) 2.518 4.346 ( -0.000 -0.000 9.013) 9.013 4.346 ( -0.000 -0.000 9.013) 9.013 4.470 ( -0.000 -0.000 5.250) 5.250 4.519 ( 0.000 0.000 -9.222) 9.222 4.752 ( -0.000 -0.000 1.426) 1.426 4.752 ( -0.000 -0.000 1.426) 1.426 4.876 ( 0.000 0.000 -14.934) 14.934 5.194 ( 0.000 0.000 -0.432) 0.432 5.326 ( 0.000 0.000 -8.409) 8.409 5.326 ( 0.000 0.000 -8.409) 8.409 5.364 ( -0.000 -0.000 11.217) 11.217 5.570 ( -0.000 -0.000 7.676) 7.676 6.093 ( -0.000 -0.000 9.656) 9.656 6.099 ( -0.000 -0.000 0.673) 0.673 6.377 ( -0.000 -0.000 4.954) 4.954 6.439 ( -0.000 -0.000 0.226) 0.226 6.439 ( -0.000 -0.000 0.226) 0.226 6.748 ( 0.000 0.000 -1.633) 1.633 7.491 ( 0.000 0.000 -1.445) 1.445 7.491 ( 0.000 0.000 -1.445) 1.445 9.760 ( -0.000 -0.000 0.426) 0.426 9.760 ( -0.000 -0.000 0.426) 0.426 10.575 ( -0.000 -0.000 0.318) 0.318 10.575 ( -0.000 -0.000 0.318) 0.318 11.019 ( -0.000 -0.000 3.918) 3.918 11.519 ( 0.000 0.000 -1.563) 1.563 11.667 ( 0.000 0.000 -1.630) 1.630 12.013 ( -0.000 -0.000 1.289) 1.289 ======================= Grid point 84 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 0.000 14.817 -0.000) 14.817 1.568 ( 0.000 15.609 -0.000) 15.609 1.756 ( -0.000 -2.856 0.000) 2.856 1.954 ( 0.000 1.407 -0.000) 1.407 2.029 ( -0.000 -2.851 0.000) 2.851 2.175 ( 0.000 5.032 -0.000) 5.032 2.233 ( -0.000 -11.512 0.000) 11.512 2.269 ( 0.000 1.021 -0.000) 1.021 2.309 ( 0.000 4.083 -0.000) 4.083 2.471 ( 0.000 3.185 -0.000) 3.185 2.475 ( -0.000 -0.025 0.000) 0.025 2.517 ( -0.000 -5.185 0.000) 5.185 2.687 ( 0.000 3.388 -0.000) 3.388 2.768 ( 0.000 9.046 -0.000) 9.046 2.906 ( 0.000 18.045 -0.000) 18.045 3.005 ( -0.000 -13.492 0.000) 13.492 3.125 ( -0.000 -11.756 0.000) 11.756 3.240 ( -0.000 -7.330 0.000) 7.330 3.418 ( 0.000 7.561 -0.000) 7.561 3.541 ( -0.000 -1.222 0.000) 1.222 3.593 ( -0.000 -8.289 0.000) 8.289 3.694 ( 0.000 14.627 -0.000) 14.627 3.781 ( 0.000 3.130 -0.000) 3.130 4.108 ( 0.000 3.703 -0.000) 3.703 4.213 ( 0.000 12.685 -0.000) 12.685 4.341 ( -0.000 -7.755 0.000) 7.755 4.375 ( 0.000 1.176 -0.000) 1.176 4.429 ( -0.000 -8.589 0.000) 8.589 4.457 ( -0.000 -7.397 0.000) 7.397 4.479 ( -0.000 -0.473 0.000) 0.473 4.556 ( -0.000 -0.995 0.000) 0.995 4.902 ( -0.000 -4.036 0.000) 4.036 5.003 ( 0.000 0.142 -0.000) 0.142 5.083 ( -0.000 -0.314 0.000) 0.314 5.346 ( 0.000 0.747 -0.000) 0.747 5.382 ( -0.000 -5.053 0.000) 5.053 5.430 ( -0.000 -5.153 0.000) 5.153 5.449 ( 0.000 8.079 -0.000) 8.079 5.783 ( 0.000 3.023 -0.000) 3.023 6.029 ( 0.000 1.054 -0.000) 1.054 6.228 ( -0.000 -6.185 0.000) 6.185 6.313 ( 0.000 7.568 -0.000) 7.568 7.086 ( -0.000 -10.018 0.000) 10.018 7.121 ( 0.000 8.730 -0.000) 8.730 7.274 ( -0.000 -6.538 0.000) 6.538 7.592 ( -0.000 -2.347 0.000) 2.347 9.725 ( -0.000 -0.351 0.000) 0.351 9.727 ( 0.000 0.008 -0.000) 0.008 10.715 ( 0.000 0.014 -0.000) 0.014 10.799 ( -0.000 -6.106 0.000) 6.106 11.085 ( -0.000 -2.897 0.000) 2.897 11.312 ( 0.000 5.090 -0.000) 5.090 11.627 ( 0.000 2.248 -0.000) 2.248 11.642 ( 0.000 3.652 -0.000) 3.652 ======================= Grid point 85 (35/42) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -3.084 -8.355 -0.000) 8.906 1.696 ( 0.711 7.010 0.000) 7.046 1.768 ( 0.779 2.337 0.000) 2.463 1.951 ( 1.635 -2.911 -0.000) 3.338 1.972 ( 0.675 -2.635 -0.000) 2.720 2.019 ( 0.345 6.188 0.000) 6.198 2.176 ( -2.919 -1.229 -0.000) 3.167 2.261 ( -0.760 1.122 0.000) 1.355 2.333 ( -6.492 5.277 0.000) 8.366 2.449 ( 0.445 -1.606 -0.000) 1.667 2.474 ( 0.753 -0.939 -0.000) 1.204 2.565 ( 3.058 -0.314 0.000) 3.074 2.642 ( -3.954 0.914 -0.000) 4.058 2.772 ( -0.761 -4.986 -0.000) 5.043 2.876 ( 3.271 -11.627 -0.000) 12.078 3.023 ( 7.333 2.318 0.000) 7.691 3.172 ( 3.788 -3.408 -0.000) 5.096 3.405 ( -2.848 -3.955 -0.000) 4.874 3.422 ( 2.342 11.468 0.000) 11.704 3.516 ( 1.563 -2.380 -0.000) 2.848 3.643 ( 3.323 6.026 0.000) 6.882 3.890 ( -1.028 9.333 0.000) 9.390 3.925 ( -6.497 14.202 0.000) 15.618 4.036 ( -5.622 2.219 -0.000) 6.044 4.180 ( -3.883 -3.851 -0.000) 5.468 4.196 ( 2.398 -7.847 -0.000) 8.205 4.262 ( -8.369 -5.113 -0.000) 9.808 4.423 ( 7.344 -6.228 -0.000) 9.630 4.483 ( -6.182 11.512 0.000) 13.067 4.566 ( 4.798 7.292 0.000) 8.729 4.587 ( 8.506 -4.783 0.000) 9.758 4.756 ( 2.865 -8.569 -0.000) 9.035 4.880 ( -7.086 -3.242 -0.000) 7.793 5.091 ( 1.966 -2.587 -0.000) 3.249 5.255 ( 0.135 -7.486 -0.000) 7.487 5.299 ( -3.847 1.802 -0.000) 4.248 5.423 ( -0.195 2.939 0.000) 2.945 5.572 ( -3.678 6.681 0.000) 7.627 5.934 ( 4.415 4.451 0.000) 6.270 6.058 ( 0.737 -0.550 -0.000) 0.920 6.113 ( 3.167 -7.375 -0.000) 8.026 6.445 ( -5.873 9.499 0.000) 11.168 6.824 ( 0.614 -10.776 -0.000) 10.793 7.105 ( 8.387 -10.919 -0.000) 13.768 7.302 ( -4.687 6.973 0.000) 8.402 7.599 ( 3.196 -1.861 0.000) 3.699 9.718 ( -0.740 0.568 0.000) 0.933 9.727 ( -0.579 0.496 0.000) 0.762 10.599 ( -3.269 -2.994 -0.000) 4.433 10.723 ( 0.110 -1.078 -0.000) 1.084 11.034 ( 1.457 -2.893 -0.000) 3.239 11.405 ( -1.639 4.343 0.000) 4.642 11.593 ( -3.892 2.948 0.000) 4.883 11.821 ( 2.813 2.967 0.000) 4.089 ======================= Grid point 94 (36/42) ======================= q-point: ( 0.75 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -0.000 -0.000 -1.277) 1.277 1.697 ( -0.000 -0.000 1.277) 1.277 1.940 ( -0.000 -0.000 -4.740) 4.740 1.940 ( 0.000 0.000 4.740) 4.740 2.024 ( -0.000 -0.000 -2.426) 2.426 2.024 ( 0.000 0.000 2.426) 2.426 2.103 ( -0.000 -0.000 -8.194) 8.194 2.103 ( 0.000 0.000 8.194) 8.194 2.137 ( -0.000 -0.000 -6.367) 6.367 2.137 ( -0.000 -0.000 6.367) 6.367 2.365 ( 0.000 0.000 -2.080) 2.080 2.365 ( -0.000 -0.000 2.080) 2.080 2.848 ( -0.000 -0.000 -13.193) 13.193 2.848 ( -0.000 -0.000 13.193) 13.193 3.238 ( -0.000 -0.000 -4.405) 4.405 3.238 ( -0.000 -0.000 4.405) 4.405 3.372 ( -0.000 -0.000 -0.517) 0.517 3.372 ( -0.000 -0.000 0.517) 0.517 3.496 ( -0.000 -0.000 -5.010) 5.010 3.496 ( -0.000 -0.000 5.010) 5.010 3.609 ( -0.000 -0.000 -5.536) 5.536 3.609 ( -0.000 -0.000 5.536) 5.536 3.862 ( -0.000 -0.000 -1.398) 1.398 3.862 ( -0.000 -0.000 1.398) 1.398 3.976 ( -0.000 -0.000 -12.886) 12.886 3.976 ( 0.000 0.000 12.886) 12.886 4.440 ( -0.000 -0.000 -12.479) 12.479 4.440 ( 0.000 0.000 12.479) 12.479 4.558 ( -0.000 -0.000 -4.971) 4.971 4.558 ( -0.000 -0.000 4.971) 4.971 4.658 ( -0.000 -0.000 -0.084) 0.084 4.658 ( -0.000 -0.000 0.084) 0.084 5.043 ( 0.000 0.000 -10.375) 10.375 5.043 ( -0.000 -0.000 10.375) 10.375 5.360 ( -0.000 -0.000 -3.237) 3.237 5.360 ( 0.000 0.000 3.237) 3.237 5.421 ( -0.000 -0.000 -5.198) 5.198 5.421 ( -0.000 -0.000 5.198) 5.198 5.972 ( -0.000 -0.000 -7.025) 7.025 5.972 ( -0.000 -0.000 7.025) 7.025 6.282 ( -0.000 -0.000 -9.210) 9.210 6.282 ( -0.000 -0.000 9.210) 9.210 6.964 ( 0.000 0.000 -0.150) 0.150 6.964 ( 0.000 0.000 0.150) 0.150 7.594 ( -0.000 -0.000 -6.771) 6.771 7.594 ( -0.000 -0.000 6.771) 6.771 9.698 ( -0.000 -0.000 -0.393) 0.393 9.698 ( 0.000 0.000 0.393) 0.393 10.547 ( -0.000 -0.000 -0.091) 0.091 10.547 ( -0.000 -0.000 0.091) 0.091 11.220 ( -0.000 -0.000 -3.859) 3.859 11.220 ( -0.000 -0.000 3.859) 3.859 11.708 ( -0.000 -0.000 -6.610) 6.610 11.708 ( -0.000 -0.000 6.610) 6.610 ======================= Grid point 102 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 0.000 -9.394 -14.772) 17.506 1.397 ( 0.000 -11.197 -14.689) 18.470 1.898 ( 0.000 2.704 1.283) 2.993 1.929 ( -0.000 4.157 3.969) 5.747 1.974 ( -0.000 -1.045 6.512) 6.595 2.137 ( 0.000 2.337 -0.357) 2.364 2.160 ( 0.000 0.511 -2.601) 2.650 2.313 ( -0.000 0.026 3.542) 3.542 2.329 ( 0.000 -0.408 -9.073) 9.082 2.424 ( 0.000 -2.342 -4.372) 4.960 2.462 ( -0.000 -2.025 0.126) 2.029 2.527 ( 0.000 2.794 1.766) 3.305 2.604 ( -0.000 -12.501 5.229) 13.550 2.659 ( 0.000 0.664 -9.861) 9.883 2.698 ( -0.000 0.286 0.727) 0.782 2.889 ( -0.000 -5.226 -4.810) 7.103 3.340 ( 0.000 11.397 2.560) 11.681 3.415 ( -0.000 -1.269 2.445) 2.755 3.477 ( -0.000 2.483 5.185) 5.749 3.668 ( 0.000 9.240 1.045) 9.299 3.713 ( 0.000 5.472 -1.090) 5.580 3.875 ( 0.000 -3.661 -7.276) 8.145 4.016 ( -0.000 -7.608 -0.274) 7.613 4.068 ( 0.000 -1.695 -3.002) 3.448 4.157 ( -0.000 -2.653 2.590) 3.708 4.215 ( -0.000 -3.212 1.247) 3.445 4.233 ( -0.000 -6.251 5.689) 8.452 4.320 ( -0.000 1.827 5.408) 5.708 4.391 ( -0.000 -8.807 -5.144) 10.199 4.437 ( 0.000 9.232 -0.273) 9.236 4.668 ( 0.000 5.790 0.539) 5.815 4.912 ( 0.000 14.399 -1.597) 14.487 4.966 ( -0.000 -10.692 -3.606) 11.283 5.078 ( -0.000 0.916 4.723) 4.811 5.139 ( -0.000 0.713 9.328) 9.355 5.438 ( 0.000 1.805 -4.126) 4.503 5.460 ( 0.000 2.843 -5.577) 6.260 5.594 ( -0.000 -4.070 -3.619) 5.447 5.897 ( -0.000 -0.614 10.365) 10.383 6.051 ( 0.000 1.377 0.137) 1.384 6.144 ( 0.000 6.855 -0.044) 6.855 6.574 ( -0.000 -11.029 0.444) 11.038 6.575 ( 0.000 -1.056 -5.261) 5.366 6.807 ( -0.000 -7.921 7.511) 10.916 7.477 ( 0.000 3.677 -0.694) 3.742 7.521 ( 0.000 -0.437 -1.421) 1.487 9.744 ( 0.000 0.707 0.314) 0.774 9.748 ( 0.000 0.407 0.307) 0.510 10.598 ( -0.000 -2.589 0.120) 2.592 10.609 ( -0.000 -3.292 0.672) 3.360 10.982 ( -0.000 -2.576 2.947) 3.914 11.518 ( 0.000 2.555 -0.083) 2.556 11.683 ( 0.000 0.974 -1.195) 1.542 11.898 ( 0.000 7.664 -1.609) 7.831 ======================= Grid point 114 (38/42) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 0.000 9.611 -0.000) 9.611 1.728 ( -0.000 -2.519 0.000) 2.519 1.761 ( 0.000 3.160 -0.000) 3.160 1.901 ( -0.000 -17.165 0.000) 17.165 1.966 ( -0.000 -2.667 0.000) 2.667 2.018 ( 0.000 5.519 -0.000) 5.519 2.211 ( -0.000 -0.415 0.000) 0.415 2.271 ( -0.000 -0.213 0.000) 0.213 2.386 ( -0.000 -2.665 0.000) 2.665 2.418 ( 0.000 5.180 -0.000) 5.180 2.464 ( -0.000 -0.792 0.000) 0.792 2.543 ( -0.000 -2.058 0.000) 2.058 2.690 ( 0.000 0.062 -0.000) 0.062 2.826 ( -0.000 -1.635 0.000) 1.635 2.840 ( -0.000 -14.090 0.000) 14.090 2.926 ( 0.000 4.888 -0.000) 4.888 3.140 ( -0.000 -0.270 0.000) 0.270 3.357 ( 0.000 18.416 -0.000) 18.416 3.456 ( -0.000 -4.496 0.000) 4.496 3.483 ( -0.000 -3.613 0.000) 3.613 3.591 ( 0.000 7.534 -0.000) 7.534 3.915 ( 0.000 8.238 -0.000) 8.238 3.998 ( 0.000 11.258 -0.000) 11.258 4.162 ( -0.000 -7.083 0.000) 7.083 4.182 ( -0.000 -0.694 0.000) 0.694 4.290 ( -0.000 -6.201 0.000) 6.201 4.306 ( -0.000 -2.030 0.000) 2.030 4.323 ( -0.000 -6.267 0.000) 6.267 4.444 ( -0.000 -9.123 0.000) 9.123 4.482 ( 0.000 10.261 -0.000) 10.261 4.542 ( 0.000 9.937 -0.000) 9.937 4.724 ( -0.000 -10.373 0.000) 10.373 5.006 ( 0.000 0.766 -0.000) 0.766 5.041 ( -0.000 -2.285 0.000) 2.285 5.257 ( -0.000 -10.130 0.000) 10.130 5.390 ( 0.000 4.417 -0.000) 4.417 5.427 ( 0.000 5.103 -0.000) 5.103 5.612 ( 0.000 6.832 -0.000) 6.832 5.812 ( -0.000 -1.080 0.000) 1.080 6.060 ( 0.000 2.139 -0.000) 2.139 6.097 ( -0.000 -5.291 0.000) 5.291 6.511 ( 0.000 9.913 -0.000) 9.913 6.835 ( -0.000 -12.781 0.000) 12.781 6.990 ( -0.000 -13.958 0.000) 13.958 7.359 ( 0.000 7.598 -0.000) 7.598 7.556 ( -0.000 -1.219 0.000) 1.219 9.727 ( 0.000 0.460 -0.000) 0.460 9.735 ( 0.000 0.546 -0.000) 0.546 10.677 ( -0.000 -3.169 0.000) 3.169 10.680 ( -0.000 -4.872 0.000) 4.872 11.017 ( -0.000 -3.308 0.000) 3.308 11.424 ( 0.000 5.095 -0.000) 5.095 11.668 ( 0.000 1.612 -0.000) 1.612 11.762 ( 0.000 7.075 -0.000) 7.075 ======================= Grid point 119 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 3.186 -3.186 -0.000) 4.506 1.801 ( 11.289 -11.289 -0.000) 15.965 1.816 ( -3.945 3.945 0.000) 5.578 1.821 ( -2.186 2.186 0.000) 3.091 1.932 ( 1.009 -1.009 -0.000) 1.427 2.134 ( -1.958 1.958 0.000) 2.768 2.161 ( -1.412 1.412 0.000) 1.997 2.264 ( 0.242 -0.242 -0.000) 0.342 2.435 ( -1.807 1.807 0.000) 2.555 2.441 ( 2.898 -2.898 -0.000) 4.099 2.446 ( 0.193 -0.193 -0.000) 0.274 2.473 ( -2.378 2.378 0.000) 3.364 2.653 ( 8.191 -8.191 -0.000) 11.584 2.673 ( -1.389 1.389 0.000) 1.964 2.801 ( 0.061 -0.061 -0.000) 0.086 3.012 ( 2.546 -2.546 -0.000) 3.601 3.187 ( -6.129 6.129 0.000) 8.667 3.369 ( -0.260 0.260 0.000) 0.367 3.457 ( 2.851 -2.851 -0.000) 4.032 3.608 ( -5.786 5.786 0.000) 8.182 3.733 ( -1.956 1.956 0.000) 2.766 4.010 ( -1.011 1.011 0.000) 1.430 4.036 ( 5.287 -5.287 -0.000) 7.477 4.062 ( 4.277 -4.277 -0.000) 6.049 4.138 ( -0.503 0.503 0.000) 0.712 4.177 ( -4.790 4.790 0.000) 6.774 4.198 ( -5.063 5.063 0.000) 7.160 4.322 ( -1.570 1.570 0.000) 2.220 4.381 ( 12.550 -12.550 -0.000) 17.749 4.589 ( 6.154 -6.154 -0.000) 8.703 4.682 ( -1.840 1.840 0.000) 2.602 4.741 ( -8.384 8.384 0.000) 11.857 4.947 ( -8.606 8.606 0.000) 12.171 5.044 ( 1.155 -1.155 -0.000) 1.634 5.088 ( 6.578 -6.578 -0.000) 9.303 5.376 ( -4.841 4.841 0.000) 6.847 5.492 ( -2.656 2.656 0.000) 3.756 5.687 ( -3.824 3.824 0.000) 5.409 5.870 ( 10.191 -10.191 -0.000) 14.412 6.039 ( -0.345 0.345 0.000) 0.488 6.096 ( -3.780 3.780 0.000) 5.346 6.621 ( 6.904 -6.904 -0.000) 9.764 6.625 ( -6.536 6.536 0.000) 9.243 6.840 ( 12.237 -12.237 -0.000) 17.306 7.429 ( -4.469 4.469 0.000) 6.320 7.561 ( 1.660 -1.660 -0.000) 2.347 9.733 ( -0.671 0.671 0.000) 0.949 9.739 ( -0.487 0.487 0.000) 0.688 10.567 ( -0.091 0.091 0.000) 0.128 10.672 ( 3.345 -3.345 -0.000) 4.731 10.977 ( 2.099 -2.099 -0.000) 2.968 11.486 ( -2.903 2.903 0.000) 4.106 11.662 ( -2.849 2.849 0.000) 4.029 11.882 ( -2.462 2.462 0.000) 3.482 ======================= Grid point 134 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.000 0.000 -15.183) 15.183 1.261 ( 0.000 0.000 -15.183) 15.183 1.914 ( -0.000 -0.000 0.308) 0.308 1.986 ( -0.000 -0.000 5.396) 5.396 1.986 ( -0.000 -0.000 5.396) 5.396 2.172 ( 0.000 0.000 -1.273) 1.273 2.172 ( 0.000 0.000 -1.273) 1.273 2.305 ( 0.000 0.000 -22.312) 22.312 2.352 ( -0.000 -0.000 11.584) 11.584 2.404 ( 0.000 0.000 -2.988) 2.988 2.404 ( 0.000 0.000 -2.988) 2.988 2.434 ( -0.000 -0.000 0.413) 0.413 2.565 ( -0.000 -0.000 1.154) 1.154 2.702 ( -0.000 -0.000 1.199) 1.199 2.702 ( -0.000 -0.000 1.199) 1.199 2.807 ( 0.000 0.000 -10.382) 10.382 3.401 ( -0.000 -0.000 2.715) 2.715 3.401 ( -0.000 -0.000 2.715) 2.715 3.717 ( -0.000 -0.000 8.205) 8.205 3.772 ( 0.000 0.000 -0.121) 0.121 3.772 ( 0.000 0.000 -0.121) 0.121 3.778 ( -0.000 -0.000 1.309) 1.309 3.828 ( 0.000 0.000 -7.785) 7.785 4.045 ( -0.000 -0.000 2.061) 2.061 4.045 ( -0.000 -0.000 2.061) 2.061 4.206 ( -0.000 -0.000 5.673) 5.673 4.206 ( -0.000 -0.000 5.673) 5.673 4.257 ( 0.000 0.000 -13.646) 13.646 4.363 ( -0.000 -0.000 5.842) 5.842 4.677 ( 0.000 0.000 -7.197) 7.197 4.732 ( -0.000 -0.000 0.665) 0.665 4.732 ( -0.000 -0.000 0.665) 0.665 5.071 ( -0.000 -0.000 12.026) 12.026 5.149 ( 0.000 0.000 -13.547) 13.547 5.159 ( -0.000 -0.000 9.883) 9.883 5.450 ( 0.000 0.000 -4.680) 4.680 5.450 ( 0.000 0.000 -4.680) 4.680 5.529 ( 0.000 0.000 -2.021) 2.021 5.898 ( -0.000 -0.000 10.619) 10.619 6.084 ( -0.000 -0.000 0.899) 0.899 6.297 ( -0.000 -0.000 3.347) 3.347 6.435 ( -0.000 -0.000 0.183) 0.183 6.435 ( -0.000 -0.000 0.183) 0.183 6.770 ( 0.000 0.000 -0.789) 0.789 7.516 ( 0.000 0.000 -1.099) 1.099 7.516 ( 0.000 0.000 -1.099) 1.099 9.753 ( -0.000 -0.000 0.358) 0.358 9.753 ( -0.000 -0.000 0.358) 0.358 10.570 ( -0.000 -0.000 0.193) 0.193 10.570 ( -0.000 -0.000 0.193) 0.193 10.954 ( -0.000 -0.000 2.754) 2.754 11.546 ( 0.000 0.000 -1.179) 1.179 11.694 ( 0.000 0.000 -1.104) 1.104 11.991 ( -0.000 -0.000 0.989) 0.989 ======================= Grid point 147 (41/42) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -0.000 -10.313 0.000) 10.313 1.565 ( -0.000 -12.645 0.000) 12.645 1.845 ( 0.000 5.924 -0.000) 5.924 1.860 ( 0.000 4.905 -0.000) 4.905 1.923 ( -0.000 -1.246 0.000) 1.246 2.137 ( 0.000 4.234 -0.000) 4.234 2.193 ( -0.000 -0.884 0.000) 0.884 2.261 ( -0.000 -0.892 0.000) 0.892 2.406 ( 0.000 3.578 -0.000) 3.578 2.445 ( -0.000 -0.793 0.000) 0.793 2.472 ( -0.000 -2.303 0.000) 2.303 2.507 ( 0.000 1.777 -0.000) 1.777 2.566 ( -0.000 -9.153 0.000) 9.153 2.691 ( -0.000 -0.084 0.000) 0.084 2.771 ( -0.000 -4.874 0.000) 4.874 2.971 ( -0.000 -0.100 0.000) 0.100 3.312 ( 0.000 14.702 -0.000) 14.702 3.392 ( -0.000 -1.668 0.000) 1.668 3.408 ( -0.000 -2.839 0.000) 2.839 3.657 ( 0.000 9.573 -0.000) 9.573 3.723 ( 0.000 4.583 -0.000) 4.583 3.975 ( -0.000 -5.244 0.000) 5.244 4.003 ( -0.000 -6.104 0.000) 6.104 4.090 ( -0.000 -5.287 0.000) 5.287 4.146 ( -0.000 -8.906 0.000) 8.906 4.154 ( 0.000 0.065 -0.000) 0.065 4.184 ( -0.000 -3.276 0.000) 3.276 4.263 ( -0.000 -1.798 0.000) 1.798 4.443 ( 0.000 13.121 -0.000) 13.121 4.515 ( -0.000 -7.666 0.000) 7.666 4.663 ( 0.000 5.743 -0.000) 5.743 4.819 ( 0.000 10.270 -0.000) 10.270 5.017 ( -0.000 -12.081 0.000) 12.081 5.030 ( 0.000 1.116 -0.000) 1.116 5.087 ( 0.000 8.920 -0.000) 8.920 5.476 ( 0.000 2.380 -0.000) 2.380 5.522 ( 0.000 3.302 -0.000) 3.302 5.693 ( -0.000 -9.794 0.000) 9.794 5.729 ( 0.000 3.839 -0.000) 3.839 6.050 ( 0.000 0.763 -0.000) 0.763 6.141 ( 0.000 5.765 -0.000) 5.765 6.570 ( -0.000 -10.941 0.000) 10.941 6.664 ( -0.000 -15.188 0.000) 15.188 6.699 ( 0.000 6.848 -0.000) 6.848 7.484 ( 0.000 3.959 -0.000) 3.959 7.535 ( -0.000 -0.751 0.000) 0.751 9.741 ( 0.000 0.672 -0.000) 0.672 9.745 ( 0.000 0.360 -0.000) 0.360 10.597 ( -0.000 -2.709 0.000) 2.709 10.604 ( -0.000 -3.053 0.000) 3.053 10.953 ( -0.000 -2.331 0.000) 2.331 11.519 ( 0.000 3.442 -0.000) 3.442 11.695 ( 0.000 0.882 -0.000) 0.882 11.912 ( 0.000 5.941 -0.000) 5.941 ======================= Grid point 178 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 0.000 0.000 -0.000) 0.000 1.419 ( 0.000 0.000 -0.000) 0.000 1.910 ( 0.000 0.000 -0.000) 0.000 1.921 ( 0.000 0.000 -0.000) 0.000 1.921 ( 0.000 0.000 -0.000) 0.000 2.183 ( 0.000 0.000 -0.000) 0.000 2.183 ( 0.000 0.000 -0.000) 0.000 2.239 ( 0.000 0.000 -0.000) 0.000 2.430 ( 0.000 0.000 -0.000) 0.000 2.436 ( 0.000 0.000 -0.000) 0.000 2.436 ( 0.000 0.000 -0.000) 0.000 2.495 ( 0.000 0.000 -0.000) 0.000 2.554 ( 0.000 0.000 -0.000) 0.000 2.689 ( 0.000 0.000 -0.000) 0.000 2.689 ( 0.000 0.000 -0.000) 0.000 2.962 ( 0.000 0.000 -0.000) 0.000 3.376 ( 0.000 0.000 -0.000) 0.000 3.376 ( 0.000 0.000 -0.000) 0.000 3.607 ( 0.000 0.000 -0.000) 0.000 3.765 ( 0.000 0.000 -0.000) 0.000 3.772 ( 0.000 0.000 -0.000) 0.000 3.772 ( 0.000 0.000 -0.000) 0.000 3.915 ( 0.000 0.000 -0.000) 0.000 4.025 ( 0.000 0.000 -0.000) 0.000 4.025 ( 0.000 0.000 -0.000) 0.000 4.151 ( 0.000 0.000 -0.000) 0.000 4.151 ( 0.000 0.000 -0.000) 0.000 4.295 ( 0.000 0.000 -0.000) 0.000 4.426 ( 0.000 0.000 -0.000) 0.000 4.727 ( 0.000 0.000 -0.000) 0.000 4.727 ( 0.000 0.000 -0.000) 0.000 4.753 ( 0.000 0.000 -0.000) 0.000 4.910 ( 0.000 0.000 -0.000) 0.000 5.053 ( 0.000 0.000 -0.000) 0.000 5.304 ( -0.000 -0.000 0.000) 0.000 5.494 ( 0.000 0.000 -0.000) 0.000 5.494 ( 0.000 0.000 -0.000) 0.000 5.558 ( 0.000 0.000 -0.000) 0.000 5.771 ( 0.000 0.000 -0.000) 0.000 6.074 ( 0.000 0.000 -0.000) 0.000 6.264 ( 0.000 0.000 -0.000) 0.000 6.433 ( 0.000 0.000 -0.000) 0.000 6.433 ( 0.000 0.000 -0.000) 0.000 6.777 ( 0.000 0.000 -0.000) 0.000 7.527 ( 0.000 0.000 -0.000) 0.000 7.527 ( 0.000 0.000 -0.000) 0.000 9.749 ( 0.000 0.000 -0.000) 0.000 9.749 ( 0.000 0.000 -0.000) 0.000 10.568 ( 0.000 0.000 -0.000) 0.000 10.568 ( 0.000 0.000 -0.000) 0.000 10.927 ( 0.000 0.000 -0.000) 0.000 11.558 ( 0.000 0.000 -0.000) 0.000 11.705 ( 0.000 0.000 -0.000) 0.000 11.981 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 479.103 479.103 540.967 -0.000 -0.000 0.000 3/15552 20.0 86.782 86.782 73.827 -0.000 -0.000 0.000 3/15552 30.0 28.682 28.682 25.074 -0.000 -0.000 0.000 3/15552 40.0 14.599 14.599 13.078 -0.000 -0.000 0.000 3/15552 50.0 9.366 9.366 8.492 -0.000 -0.000 0.000 3/15552 60.0 6.830 6.830 6.230 -0.000 -0.000 0.000 3/15552 70.0 5.376 5.376 4.918 -0.000 -0.000 0.000 3/15552 80.0 4.444 4.444 4.070 -0.000 -0.000 0.000 3/15552 90.0 3.798 3.798 3.479 -0.000 -0.000 0.000 3/15552 100.0 3.324 3.324 3.044 -0.000 -0.000 0.000 3/15552 110.0 2.960 2.960 2.709 -0.000 -0.000 0.000 3/15552 120.0 2.672 2.672 2.444 -0.000 -0.000 0.000 3/15552 130.0 2.438 2.438 2.228 -0.000 -0.000 0.000 3/15552 140.0 2.244 2.244 2.049 -0.000 -0.000 0.000 3/15552 150.0 2.079 2.079 1.898 -0.000 -0.000 0.000 3/15552 160.0 1.939 1.939 1.768 -0.000 -0.000 0.000 3/15552 170.0 1.817 1.817 1.656 -0.000 -0.000 0.000 3/15552 180.0 1.710 1.710 1.558 -0.000 -0.000 0.000 3/15552 190.0 1.615 1.615 1.471 -0.000 -0.000 0.000 3/15552 200.0 1.531 1.531 1.393 -0.000 -0.000 0.000 3/15552 210.0 1.455 1.455 1.324 -0.000 -0.000 0.000 3/15552 220.0 1.386 1.386 1.261 -0.000 -0.000 0.000 3/15552 230.0 1.324 1.324 1.205 -0.000 -0.000 0.000 3/15552 240.0 1.268 1.268 1.153 -0.000 -0.000 0.000 3/15552 250.0 1.216 1.216 1.105 -0.000 -0.000 0.000 3/15552 260.0 1.168 1.168 1.062 -0.000 -0.000 0.000 3/15552 270.0 1.124 1.124 1.022 -0.000 -0.000 0.000 3/15552 280.0 1.083 1.083 0.985 -0.000 -0.000 0.000 3/15552 290.0 1.046 1.046 0.950 -0.000 -0.000 0.000 3/15552 300.0 1.010 1.010 0.918 -0.000 -0.000 0.000 3/15552 310.0 0.977 0.977 0.888 -0.000 -0.000 0.000 3/15552 320.0 0.947 0.947 0.860 -0.000 -0.000 0.000 3/15552 330.0 0.918 0.918 0.833 -0.000 -0.000 0.000 3/15552 340.0 0.891 0.891 0.809 -0.000 -0.000 0.000 3/15552 350.0 0.865 0.865 0.785 -0.000 -0.000 0.000 3/15552 360.0 0.841 0.841 0.763 -0.000 -0.000 0.000 3/15552 370.0 0.818 0.818 0.743 -0.000 -0.000 0.000 3/15552 380.0 0.796 0.796 0.723 -0.000 -0.000 0.000 3/15552 390.0 0.776 0.776 0.704 -0.000 -0.000 0.000 3/15552 400.0 0.756 0.756 0.687 -0.000 -0.000 0.000 3/15552 410.0 0.738 0.738 0.670 -0.000 -0.000 0.000 3/15552 420.0 0.720 0.720 0.654 -0.000 -0.000 0.000 3/15552 430.0 0.704 0.704 0.638 -0.000 -0.000 0.000 3/15552 440.0 0.688 0.688 0.624 -0.000 -0.000 0.000 3/15552 450.0 0.672 0.672 0.610 -0.000 -0.000 0.000 3/15552 460.0 0.658 0.658 0.597 -0.000 -0.000 0.000 3/15552 470.0 0.644 0.644 0.584 -0.000 -0.000 0.000 3/15552 480.0 0.630 0.630 0.572 -0.000 -0.000 0.000 3/15552 490.0 0.617 0.617 0.560 -0.000 -0.000 0.000 3/15552 500.0 0.605 0.605 0.549 -0.000 -0.000 0.000 3/15552 510.0 0.593 0.593 0.538 -0.000 -0.000 0.000 3/15552 520.0 0.582 0.582 0.528 -0.000 -0.000 0.000 3/15552 530.0 0.571 0.571 0.518 -0.000 -0.000 0.000 3/15552 540.0 0.560 0.560 0.508 -0.000 -0.000 0.000 3/15552 550.0 0.550 0.550 0.499 -0.000 -0.000 0.000 3/15552 560.0 0.540 0.540 0.490 -0.000 -0.000 0.000 3/15552 570.0 0.531 0.531 0.481 -0.000 -0.000 0.000 3/15552 580.0 0.522 0.522 0.473 -0.000 -0.000 0.000 3/15552 590.0 0.513 0.513 0.465 -0.000 -0.000 0.000 3/15552 600.0 0.504 0.504 0.457 -0.000 -0.000 0.000 3/15552 610.0 0.496 0.496 0.450 -0.000 -0.000 0.000 3/15552 620.0 0.488 0.488 0.443 -0.000 -0.000 0.000 3/15552 630.0 0.480 0.480 0.436 -0.000 -0.000 0.000 3/15552 640.0 0.473 0.473 0.429 -0.000 -0.000 0.000 3/15552 650.0 0.466 0.466 0.422 -0.000 -0.000 0.000 3/15552 660.0 0.458 0.458 0.416 -0.000 -0.000 0.000 3/15552 670.0 0.452 0.452 0.410 -0.000 -0.000 0.000 3/15552 680.0 0.445 0.445 0.404 -0.000 -0.000 0.000 3/15552 690.0 0.439 0.439 0.398 -0.000 -0.000 0.000 3/15552 700.0 0.432 0.432 0.392 -0.000 -0.000 0.000 3/15552 710.0 0.426 0.426 0.387 -0.000 -0.000 0.000 3/15552 720.0 0.420 0.420 0.381 -0.000 -0.000 0.000 3/15552 730.0 0.415 0.415 0.376 -0.000 -0.000 0.000 3/15552 740.0 0.409 0.409 0.371 -0.000 -0.000 0.000 3/15552 750.0 0.404 0.404 0.366 -0.000 -0.000 0.000 3/15552 760.0 0.398 0.398 0.361 -0.000 -0.000 0.000 3/15552 770.0 0.393 0.393 0.356 -0.000 -0.000 0.000 3/15552 780.0 0.388 0.388 0.352 -0.000 -0.000 0.000 3/15552 790.0 0.383 0.383 0.347 -0.000 -0.000 0.000 3/15552 800.0 0.378 0.378 0.343 -0.000 -0.000 0.000 3/15552 810.0 0.374 0.374 0.339 -0.000 -0.000 0.000 3/15552 820.0 0.369 0.369 0.335 -0.000 -0.000 0.000 3/15552 830.0 0.365 0.365 0.331 -0.000 -0.000 0.000 3/15552 840.0 0.360 0.360 0.327 -0.000 -0.000 0.000 3/15552 850.0 0.356 0.356 0.323 -0.000 -0.000 0.000 3/15552 860.0 0.352 0.352 0.319 -0.000 -0.000 0.000 3/15552 870.0 0.348 0.348 0.316 -0.000 -0.000 0.000 3/15552 880.0 0.344 0.344 0.312 -0.000 -0.000 0.000 3/15552 890.0 0.340 0.340 0.308 -0.000 -0.000 0.000 3/15552 900.0 0.336 0.336 0.305 -0.000 -0.000 0.000 3/15552 910.0 0.333 0.333 0.302 -0.000 -0.000 0.000 3/15552 920.0 0.329 0.329 0.298 -0.000 -0.000 0.000 3/15552 930.0 0.326 0.326 0.295 -0.000 -0.000 0.000 3/15552 940.0 0.322 0.322 0.292 -0.000 -0.000 0.000 3/15552 950.0 0.319 0.319 0.289 -0.000 -0.000 0.000 3/15552 960.0 0.315 0.315 0.286 -0.000 -0.000 0.000 3/15552 970.0 0.312 0.312 0.283 -0.000 -0.000 0.000 3/15552 980.0 0.309 0.309 0.280 -0.000 -0.000 0.000 3/15552 990.0 0.306 0.306 0.277 -0.000 -0.000 0.000 3/15552 1000.0 0.303 0.303 0.275 -0.000 -0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:06:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|