----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:50:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.458941165000001 4.458941165000001 8.225914475000000 b 4.458941165000001 -4.458941165000001 8.225914475000000 c 4.458941165000001 4.458941165000001 -8.225914475000000 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 2 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 *3 Ba 0.49624152693257 0.31258065053198 0.50000000000000 137.327 4 Ba 0.81258065053198 0.99624152693257 0.50000000000000 137.327 5 Ba 0.18741934946802 0.00375847306743 0.50000000000000 137.327 6 Ba 0.99624152693257 0.49624152693257 0.18366087640059 137.327 7 Ba 0.50375847306743 0.68741934946802 0.50000000000000 137.327 8 Ba 0.31258065053198 0.81258065053198 0.81633912359941 137.327 9 Ba 0.00375847306743 0.50375847306743 0.81633912359941 137.327 10 Ba 0.68741934946802 0.18741934946802 0.18366087640059 137.327 *11 Sb 0.11397332199026 0.38602667800974 0.50000000000000 121.760 12 Sb 0.38602667800974 0.88602667800974 0.27205335601948 121.760 13 Sb 0.88602667800974 0.61397332199026 0.50000000000000 121.760 14 Sb 0.61397332199026 0.11397332199026 0.72794664398052 121.760 *15 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 16 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 *17 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 18 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.917882330000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.917882330000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.451828949999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 2 3 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 4 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 *5 Ba 0.15816956179970 0.34183043820030 0.15441108873228 137.327 > 3 6 Ba 0.84183043820030 0.65816956179970 0.15441108873228 137.327 > 4 7 Ba 0.65816956179970 0.84183043820030 0.34558891126772 137.327 > 5 8 Ba 0.34183043820030 0.84183043820030 0.15441108873228 137.327 > 6 9 Ba 0.34183043820030 0.15816956179970 0.34558891126772 137.327 > 7 10 Ba 0.65816956179970 0.15816956179970 0.15441108873228 137.327 > 8 11 Ba 0.15816956179970 0.65816956179970 0.34558891126772 137.327 > 9 12 Ba 0.84183043820030 0.34183043820030 0.34558891126772 137.327 > 10 13 Ba 0.65816956179970 0.84183043820030 0.65441108873228 137.327 > 3 14 Ba 0.34183043820030 0.15816956179970 0.65441108873228 137.327 > 4 15 Ba 0.15816956179970 0.34183043820030 0.84558891126772 137.327 > 5 16 Ba 0.84183043820030 0.34183043820030 0.65441108873228 137.327 > 6 17 Ba 0.84183043820030 0.65816956179970 0.84558891126772 137.327 > 7 18 Ba 0.15816956179970 0.65816956179970 0.65441108873228 137.327 > 8 19 Ba 0.65816956179970 0.15816956179970 0.84558891126772 137.327 > 9 20 Ba 0.34183043820030 0.84183043820030 0.84558891126772 137.327 > 10 *21 Sb 0.38602667800974 0.11397332199026 0.00000000000000 121.760 > 11 22 Sb 0.88602667800974 0.38602667800974 0.00000000000000 121.760 > 12 23 Sb 0.61397332199026 0.88602667800974 0.00000000000000 121.760 > 13 24 Sb 0.11397332199026 0.61397332199026 0.00000000000000 121.760 > 14 *25 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 15 26 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 16 27 Sb 0.88602667800974 0.61397332199026 0.50000000000000 121.760 > 11 28 Sb 0.38602667800974 0.88602667800974 0.50000000000000 121.760 > 12 29 Sb 0.11397332199026 0.38602667800974 0.50000000000000 121.760 > 13 30 Sb 0.61397332199026 0.11397332199026 0.50000000000000 121.760 > 14 31 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 15 32 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 16 *33 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 17 34 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 18 35 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 17 36 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.835764660000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.835764660000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.451828949999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 2 6 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 2 7 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 2 8 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 2 9 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 10 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 11 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 12 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 13 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 14 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 2 15 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 2 16 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 2 *17 Ba 0.07908478089985 0.17091521910015 0.15441108873228 137.327 > 3 18 Ba 0.57908478089985 0.17091521910015 0.15441108873228 137.327 > 3 19 Ba 0.07908478089985 0.67091521910015 0.15441108873228 137.327 > 3 20 Ba 0.57908478089985 0.67091521910015 0.15441108873228 137.327 > 3 21 Ba 0.42091521910015 0.32908478089985 0.15441108873228 137.327 > 4 22 Ba 0.92091521910015 0.32908478089985 0.15441108873228 137.327 > 4 23 Ba 0.42091521910015 0.82908478089985 0.15441108873228 137.327 > 4 24 Ba 0.92091521910015 0.82908478089985 0.15441108873228 137.327 > 4 25 Ba 0.32908478089985 0.42091521910015 0.34558891126772 137.327 > 5 26 Ba 0.82908478089985 0.42091521910015 0.34558891126772 137.327 > 5 27 Ba 0.32908478089985 0.92091521910015 0.34558891126772 137.327 > 5 28 Ba 0.82908478089985 0.92091521910015 0.34558891126772 137.327 > 5 29 Ba 0.17091521910015 0.42091521910015 0.15441108873228 137.327 > 6 30 Ba 0.67091521910015 0.42091521910015 0.15441108873228 137.327 > 6 31 Ba 0.17091521910015 0.92091521910015 0.15441108873228 137.327 > 6 32 Ba 0.67091521910015 0.92091521910015 0.15441108873228 137.327 > 6 33 Ba 0.17091521910015 0.07908478089985 0.34558891126772 137.327 > 7 34 Ba 0.67091521910015 0.07908478089985 0.34558891126772 137.327 > 7 35 Ba 0.17091521910015 0.57908478089985 0.34558891126772 137.327 > 7 36 Ba 0.67091521910015 0.57908478089985 0.34558891126772 137.327 > 7 37 Ba 0.32908478089985 0.07908478089985 0.15441108873228 137.327 > 8 38 Ba 0.82908478089985 0.07908478089985 0.15441108873228 137.327 > 8 39 Ba 0.32908478089985 0.57908478089985 0.15441108873228 137.327 > 8 40 Ba 0.82908478089985 0.57908478089985 0.15441108873228 137.327 > 8 41 Ba 0.07908478089985 0.32908478089985 0.34558891126772 137.327 > 9 42 Ba 0.57908478089985 0.32908478089985 0.34558891126772 137.327 > 9 43 Ba 0.07908478089985 0.82908478089985 0.34558891126772 137.327 > 9 44 Ba 0.57908478089985 0.82908478089985 0.34558891126772 137.327 > 9 45 Ba 0.42091521910015 0.17091521910015 0.34558891126772 137.327 > 10 46 Ba 0.92091521910015 0.17091521910015 0.34558891126772 137.327 > 10 47 Ba 0.42091521910015 0.67091521910015 0.34558891126772 137.327 > 10 48 Ba 0.92091521910015 0.67091521910015 0.34558891126772 137.327 > 10 49 Ba 0.32908478089985 0.42091521910015 0.65441108873228 137.327 > 3 50 Ba 0.82908478089985 0.42091521910015 0.65441108873228 137.327 > 3 51 Ba 0.32908478089985 0.92091521910015 0.65441108873228 137.327 > 3 52 Ba 0.82908478089985 0.92091521910015 0.65441108873228 137.327 > 3 53 Ba 0.17091521910015 0.07908478089985 0.65441108873228 137.327 > 4 54 Ba 0.67091521910015 0.07908478089985 0.65441108873228 137.327 > 4 55 Ba 0.17091521910015 0.57908478089985 0.65441108873228 137.327 > 4 56 Ba 0.67091521910015 0.57908478089985 0.65441108873228 137.327 > 4 57 Ba 0.07908478089985 0.17091521910015 0.84558891126772 137.327 > 5 58 Ba 0.57908478089985 0.17091521910015 0.84558891126772 137.327 > 5 59 Ba 0.07908478089985 0.67091521910015 0.84558891126772 137.327 > 5 60 Ba 0.57908478089985 0.67091521910015 0.84558891126772 137.327 > 5 61 Ba 0.42091521910015 0.17091521910015 0.65441108873228 137.327 > 6 62 Ba 0.92091521910015 0.17091521910015 0.65441108873228 137.327 > 6 63 Ba 0.42091521910015 0.67091521910015 0.65441108873228 137.327 > 6 64 Ba 0.92091521910015 0.67091521910015 0.65441108873228 137.327 > 6 65 Ba 0.42091521910015 0.32908478089985 0.84558891126772 137.327 > 7 66 Ba 0.92091521910015 0.32908478089985 0.84558891126772 137.327 > 7 67 Ba 0.42091521910015 0.82908478089985 0.84558891126772 137.327 > 7 68 Ba 0.92091521910015 0.82908478089985 0.84558891126772 137.327 > 7 69 Ba 0.07908478089985 0.32908478089985 0.65441108873228 137.327 > 8 70 Ba 0.57908478089985 0.32908478089985 0.65441108873228 137.327 > 8 71 Ba 0.07908478089985 0.82908478089985 0.65441108873228 137.327 > 8 72 Ba 0.57908478089985 0.82908478089985 0.65441108873228 137.327 > 8 73 Ba 0.32908478089985 0.07908478089985 0.84558891126772 137.327 > 9 74 Ba 0.82908478089985 0.07908478089985 0.84558891126772 137.327 > 9 75 Ba 0.32908478089985 0.57908478089985 0.84558891126772 137.327 > 9 76 Ba 0.82908478089985 0.57908478089985 0.84558891126772 137.327 > 9 77 Ba 0.17091521910015 0.42091521910015 0.84558891126772 137.327 > 10 78 Ba 0.67091521910015 0.42091521910015 0.84558891126772 137.327 > 10 79 Ba 0.17091521910015 0.92091521910015 0.84558891126772 137.327 > 10 80 Ba 0.67091521910015 0.92091521910015 0.84558891126772 137.327 > 10 *81 Sb 0.19301333900487 0.05698666099513 0.00000000000000 121.760 > 11 82 Sb 0.69301333900487 0.05698666099513 0.00000000000000 121.760 > 11 83 Sb 0.19301333900487 0.55698666099513 0.00000000000000 121.760 > 11 84 Sb 0.69301333900487 0.55698666099513 0.00000000000000 121.760 > 11 85 Sb 0.44301333900487 0.19301333900487 0.00000000000000 121.760 > 12 86 Sb 0.94301333900487 0.19301333900487 0.00000000000000 121.760 > 12 87 Sb 0.44301333900487 0.69301333900487 0.00000000000000 121.760 > 12 88 Sb 0.94301333900487 0.69301333900487 0.00000000000000 121.760 > 12 89 Sb 0.30698666099513 0.44301333900487 0.00000000000000 121.760 > 13 90 Sb 0.80698666099513 0.44301333900487 0.00000000000000 121.760 > 13 91 Sb 0.30698666099513 0.94301333900487 0.00000000000000 121.760 > 13 92 Sb 0.80698666099513 0.94301333900487 0.00000000000000 121.760 > 13 93 Sb 0.05698666099513 0.30698666099513 0.00000000000000 121.760 > 14 94 Sb 0.55698666099513 0.30698666099513 0.00000000000000 121.760 > 14 95 Sb 0.05698666099513 0.80698666099513 0.00000000000000 121.760 > 14 96 Sb 0.55698666099513 0.80698666099513 0.00000000000000 121.760 > 14 *97 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 15 98 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 15 99 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 15 100 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 15 101 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 16 102 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 16 103 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 16 104 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 16 105 Sb 0.44301333900487 0.30698666099513 0.50000000000000 121.760 > 11 106 Sb 0.94301333900487 0.30698666099513 0.50000000000000 121.760 > 11 107 Sb 0.44301333900487 0.80698666099513 0.50000000000000 121.760 > 11 108 Sb 0.94301333900487 0.80698666099513 0.50000000000000 121.760 > 11 109 Sb 0.19301333900487 0.44301333900487 0.50000000000000 121.760 > 12 110 Sb 0.69301333900487 0.44301333900487 0.50000000000000 121.760 > 12 111 Sb 0.19301333900487 0.94301333900487 0.50000000000000 121.760 > 12 112 Sb 0.69301333900487 0.94301333900487 0.50000000000000 121.760 > 12 113 Sb 0.05698666099513 0.19301333900487 0.50000000000000 121.760 > 13 114 Sb 0.55698666099513 0.19301333900487 0.50000000000000 121.760 > 13 115 Sb 0.05698666099513 0.69301333900487 0.50000000000000 121.760 > 13 116 Sb 0.55698666099513 0.69301333900487 0.50000000000000 121.760 > 13 117 Sb 0.30698666099513 0.05698666099513 0.50000000000000 121.760 > 14 118 Sb 0.80698666099513 0.05698666099513 0.50000000000000 121.760 > 14 119 Sb 0.30698666099513 0.55698666099513 0.50000000000000 121.760 > 14 120 Sb 0.80698666099513 0.55698666099513 0.50000000000000 121.760 > 14 121 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 15 122 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 15 123 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 15 124 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 15 125 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 16 126 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 16 127 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 16 128 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 16 *129 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 17 130 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 17 131 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 17 132 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 17 133 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 18 134 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 18 135 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 18 136 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 18 137 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 17 138 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 17 139 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 17 140 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 17 141 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 18 142 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 18 143 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 18 144 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4622134 0.0000000 0.0000000 0.0000000 8.4622134 0.0000000 0.0000000 0.0000000 8.0482974 -------------------------- Born effective charges -------------------------- 1 Rb 1.0200133 0.3106899 0.0000000 -0.3106899 1.0200133 0.0000000 0.0000000 0.0000000 1.1045887 2 Rb 1.0200133 -0.3106899 0.0000000 0.3106899 1.0200133 0.0000000 0.0000000 0.0000000 1.1045887 3 Ba 2.3776832 -0.3855175 -0.3349367 -0.3855175 2.3776832 0.3349367 -0.1164740 0.1164740 2.6127321 4 Ba 2.3776832 -0.3855175 0.3349367 -0.3855175 2.3776832 -0.3349367 0.1164740 -0.1164740 2.6127321 5 Ba 2.3776832 -0.3855175 0.3349367 -0.3855175 2.3776832 -0.3349367 0.1164740 -0.1164740 2.6127321 6 Ba 2.3776832 0.3855175 0.3349367 0.3855175 2.3776832 0.3349367 0.1164740 0.1164740 2.6127321 7 Ba 2.3776832 -0.3855175 -0.3349367 -0.3855175 2.3776832 0.3349367 -0.1164740 0.1164740 2.6127321 8 Ba 2.3776832 0.3855175 -0.3349367 0.3855175 2.3776832 -0.3349367 -0.1164740 -0.1164740 2.6127321 9 Ba 2.3776832 0.3855175 0.3349367 0.3855175 2.3776832 0.3349367 0.1164740 0.1164740 2.6127321 10 Ba 2.3776832 0.3855175 -0.3349367 0.3855175 2.3776832 -0.3349367 -0.1164740 -0.1164740 2.6127321 11 Sb -2.1798909 -0.0250025 0.0000000 -0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 12 Sb -2.1798909 0.0250025 0.0000000 0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 13 Sb -2.1798909 -0.0250025 0.0000000 -0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 14 Sb -2.1798909 0.0250025 0.0000000 0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 15 Sb -3.2352749 -0.0000000 0.0000000 -0.0000000 -3.2352749 0.0000000 0.0000000 0.0000000 -2.6913728 16 Sb -3.2352749 -0.0000000 0.0000000 -0.0000000 -3.2352749 0.0000000 0.0000000 0.0000000 -2.6913728 17 O -2.9356892 -0.0000000 0.0000000 -0.0000000 -2.9356892 0.0000000 0.0000000 0.0000000 -4.0176976 18 O -2.9356892 -0.0000000 0.0000000 -0.0000000 -2.9356892 0.0000000 0.0000000 0.0000000 -4.0176976 ---------------------------------------------------------------------------- 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: 13824/13824 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): 0.008 Solver_block: 100 / 160 - Time: 1.083 Solver_block: 160 / 160 - Time: 0.671 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.775 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 13824/13824 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 14:50:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:50:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.458941165000001 4.458941165000001 8.225914475000000 b 4.458941165000001 -4.458941165000001 8.225914475000000 c 4.458941165000001 4.458941165000001 -8.225914475000000 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 2 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 3 Ba 0.49624152693257 0.31258065053198 0.50000000000000 137.327 4 Ba 0.81258065053198 0.99624152693257 0.50000000000000 137.327 5 Ba 0.18741934946802 0.00375847306743 0.50000000000000 137.327 6 Ba 0.99624152693257 0.49624152693257 0.18366087640059 137.327 7 Ba 0.50375847306743 0.68741934946802 0.50000000000000 137.327 8 Ba 0.31258065053198 0.81258065053198 0.81633912359941 137.327 9 Ba 0.00375847306743 0.50375847306743 0.81633912359941 137.327 10 Ba 0.68741934946802 0.18741934946802 0.18366087640059 137.327 11 Sb 0.11397332199026 0.38602667800974 0.50000000000000 121.760 12 Sb 0.38602667800974 0.88602667800974 0.27205335601948 121.760 13 Sb 0.88602667800974 0.61397332199026 0.50000000000000 121.760 14 Sb 0.61397332199026 0.11397332199026 0.72794664398052 121.760 15 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 16 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 17 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 18 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.835764660000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.835764660000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.451828949999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 5 6 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 5 7 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 5 8 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 5 9 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 10 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 11 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 12 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 13 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 5 14 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 5 15 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 5 16 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 5 17 Ba 0.07908478089985 0.17091521910015 0.15441108873228 137.327 > 17 18 Ba 0.57908478089985 0.17091521910015 0.15441108873228 137.327 > 17 19 Ba 0.07908478089985 0.67091521910015 0.15441108873228 137.327 > 17 20 Ba 0.57908478089985 0.67091521910015 0.15441108873228 137.327 > 17 21 Ba 0.42091521910015 0.32908478089985 0.15441108873228 137.327 > 21 22 Ba 0.92091521910015 0.32908478089985 0.15441108873228 137.327 > 21 23 Ba 0.42091521910015 0.82908478089985 0.15441108873228 137.327 > 21 24 Ba 0.92091521910015 0.82908478089985 0.15441108873228 137.327 > 21 25 Ba 0.32908478089985 0.42091521910015 0.34558891126772 137.327 > 25 26 Ba 0.82908478089985 0.42091521910015 0.34558891126772 137.327 > 25 27 Ba 0.32908478089985 0.92091521910015 0.34558891126772 137.327 > 25 28 Ba 0.82908478089985 0.92091521910015 0.34558891126772 137.327 > 25 29 Ba 0.17091521910015 0.42091521910015 0.15441108873228 137.327 > 29 30 Ba 0.67091521910015 0.42091521910015 0.15441108873228 137.327 > 29 31 Ba 0.17091521910015 0.92091521910015 0.15441108873228 137.327 > 29 32 Ba 0.67091521910015 0.92091521910015 0.15441108873228 137.327 > 29 33 Ba 0.17091521910015 0.07908478089985 0.34558891126772 137.327 > 33 34 Ba 0.67091521910015 0.07908478089985 0.34558891126772 137.327 > 33 35 Ba 0.17091521910015 0.57908478089985 0.34558891126772 137.327 > 33 36 Ba 0.67091521910015 0.57908478089985 0.34558891126772 137.327 > 33 37 Ba 0.32908478089985 0.07908478089985 0.15441108873228 137.327 > 37 38 Ba 0.82908478089985 0.07908478089985 0.15441108873228 137.327 > 37 39 Ba 0.32908478089985 0.57908478089985 0.15441108873228 137.327 > 37 40 Ba 0.82908478089985 0.57908478089985 0.15441108873228 137.327 > 37 41 Ba 0.07908478089985 0.32908478089985 0.34558891126772 137.327 > 41 42 Ba 0.57908478089985 0.32908478089985 0.34558891126772 137.327 > 41 43 Ba 0.07908478089985 0.82908478089985 0.34558891126772 137.327 > 41 44 Ba 0.57908478089985 0.82908478089985 0.34558891126772 137.327 > 41 45 Ba 0.42091521910015 0.17091521910015 0.34558891126772 137.327 > 45 46 Ba 0.92091521910015 0.17091521910015 0.34558891126772 137.327 > 45 47 Ba 0.42091521910015 0.67091521910015 0.34558891126772 137.327 > 45 48 Ba 0.92091521910015 0.67091521910015 0.34558891126772 137.327 > 45 49 Ba 0.32908478089985 0.42091521910015 0.65441108873228 137.327 > 17 50 Ba 0.82908478089985 0.42091521910015 0.65441108873228 137.327 > 17 51 Ba 0.32908478089985 0.92091521910015 0.65441108873228 137.327 > 17 52 Ba 0.82908478089985 0.92091521910015 0.65441108873228 137.327 > 17 53 Ba 0.17091521910015 0.07908478089985 0.65441108873228 137.327 > 21 54 Ba 0.67091521910015 0.07908478089985 0.65441108873228 137.327 > 21 55 Ba 0.17091521910015 0.57908478089985 0.65441108873228 137.327 > 21 56 Ba 0.67091521910015 0.57908478089985 0.65441108873228 137.327 > 21 57 Ba 0.07908478089985 0.17091521910015 0.84558891126772 137.327 > 25 58 Ba 0.57908478089985 0.17091521910015 0.84558891126772 137.327 > 25 59 Ba 0.07908478089985 0.67091521910015 0.84558891126772 137.327 > 25 60 Ba 0.57908478089985 0.67091521910015 0.84558891126772 137.327 > 25 61 Ba 0.42091521910015 0.17091521910015 0.65441108873228 137.327 > 29 62 Ba 0.92091521910015 0.17091521910015 0.65441108873228 137.327 > 29 63 Ba 0.42091521910015 0.67091521910015 0.65441108873228 137.327 > 29 64 Ba 0.92091521910015 0.67091521910015 0.65441108873228 137.327 > 29 65 Ba 0.42091521910015 0.32908478089985 0.84558891126772 137.327 > 33 66 Ba 0.92091521910015 0.32908478089985 0.84558891126772 137.327 > 33 67 Ba 0.42091521910015 0.82908478089985 0.84558891126772 137.327 > 33 68 Ba 0.92091521910015 0.82908478089985 0.84558891126772 137.327 > 33 69 Ba 0.07908478089985 0.32908478089985 0.65441108873228 137.327 > 37 70 Ba 0.57908478089985 0.32908478089985 0.65441108873228 137.327 > 37 71 Ba 0.07908478089985 0.82908478089985 0.65441108873228 137.327 > 37 72 Ba 0.57908478089985 0.82908478089985 0.65441108873228 137.327 > 37 73 Ba 0.32908478089985 0.07908478089985 0.84558891126772 137.327 > 41 74 Ba 0.82908478089985 0.07908478089985 0.84558891126772 137.327 > 41 75 Ba 0.32908478089985 0.57908478089985 0.84558891126772 137.327 > 41 76 Ba 0.82908478089985 0.57908478089985 0.84558891126772 137.327 > 41 77 Ba 0.17091521910015 0.42091521910015 0.84558891126772 137.327 > 45 78 Ba 0.67091521910015 0.42091521910015 0.84558891126772 137.327 > 45 79 Ba 0.17091521910015 0.92091521910015 0.84558891126772 137.327 > 45 80 Ba 0.67091521910015 0.92091521910015 0.84558891126772 137.327 > 45 81 Sb 0.19301333900487 0.05698666099513 0.00000000000000 121.760 > 81 82 Sb 0.69301333900487 0.05698666099513 0.00000000000000 121.760 > 81 83 Sb 0.19301333900487 0.55698666099513 0.00000000000000 121.760 > 81 84 Sb 0.69301333900487 0.55698666099513 0.00000000000000 121.760 > 81 85 Sb 0.44301333900487 0.19301333900487 0.00000000000000 121.760 > 85 86 Sb 0.94301333900487 0.19301333900487 0.00000000000000 121.760 > 85 87 Sb 0.44301333900487 0.69301333900487 0.00000000000000 121.760 > 85 88 Sb 0.94301333900487 0.69301333900487 0.00000000000000 121.760 > 85 89 Sb 0.30698666099513 0.44301333900487 0.00000000000000 121.760 > 89 90 Sb 0.80698666099513 0.44301333900487 0.00000000000000 121.760 > 89 91 Sb 0.30698666099513 0.94301333900487 0.00000000000000 121.760 > 89 92 Sb 0.80698666099513 0.94301333900487 0.00000000000000 121.760 > 89 93 Sb 0.05698666099513 0.30698666099513 0.00000000000000 121.760 > 93 94 Sb 0.55698666099513 0.30698666099513 0.00000000000000 121.760 > 93 95 Sb 0.05698666099513 0.80698666099513 0.00000000000000 121.760 > 93 96 Sb 0.55698666099513 0.80698666099513 0.00000000000000 121.760 > 93 97 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 97 98 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 97 99 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 97 100 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 97 101 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 101 102 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 101 103 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 101 104 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 101 105 Sb 0.44301333900487 0.30698666099513 0.50000000000000 121.760 > 81 106 Sb 0.94301333900487 0.30698666099513 0.50000000000000 121.760 > 81 107 Sb 0.44301333900487 0.80698666099513 0.50000000000000 121.760 > 81 108 Sb 0.94301333900487 0.80698666099513 0.50000000000000 121.760 > 81 109 Sb 0.19301333900487 0.44301333900487 0.50000000000000 121.760 > 85 110 Sb 0.69301333900487 0.44301333900487 0.50000000000000 121.760 > 85 111 Sb 0.19301333900487 0.94301333900487 0.50000000000000 121.760 > 85 112 Sb 0.69301333900487 0.94301333900487 0.50000000000000 121.760 > 85 113 Sb 0.05698666099513 0.19301333900487 0.50000000000000 121.760 > 89 114 Sb 0.55698666099513 0.19301333900487 0.50000000000000 121.760 > 89 115 Sb 0.05698666099513 0.69301333900487 0.50000000000000 121.760 > 89 116 Sb 0.55698666099513 0.69301333900487 0.50000000000000 121.760 > 89 117 Sb 0.30698666099513 0.05698666099513 0.50000000000000 121.760 > 93 118 Sb 0.80698666099513 0.05698666099513 0.50000000000000 121.760 > 93 119 Sb 0.30698666099513 0.55698666099513 0.50000000000000 121.760 > 93 120 Sb 0.80698666099513 0.55698666099513 0.50000000000000 121.760 > 93 121 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 97 122 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 97 123 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 97 124 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 97 125 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 101 126 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 101 127 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 101 128 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 101 129 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 129 130 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 129 131 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 129 132 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 129 133 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 133 134 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 133 135 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 133 136 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 133 137 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 129 138 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 129 139 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 129 140 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 129 141 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 133 142 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 133 143 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 133 144 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4622134 0.0000000 0.0000000 0.0000000 8.4622134 0.0000000 0.0000000 0.0000000 8.0482974 -------------------------- Born effective charges -------------------------- 1 Rb 1.0200133 0.3106899 0.0000000 -0.3106899 1.0200133 0.0000000 0.0000000 0.0000000 1.1045887 2 Rb 1.0200133 -0.3106899 0.0000000 0.3106899 1.0200133 0.0000000 0.0000000 0.0000000 1.1045887 3 Ba 2.3776832 -0.3855175 -0.3349367 -0.3855175 2.3776832 0.3349367 -0.1164740 0.1164740 2.6127321 4 Ba 2.3776832 -0.3855175 0.3349367 -0.3855175 2.3776832 -0.3349367 0.1164740 -0.1164740 2.6127321 5 Ba 2.3776832 -0.3855175 0.3349367 -0.3855175 2.3776832 -0.3349367 0.1164740 -0.1164740 2.6127321 6 Ba 2.3776832 0.3855175 0.3349367 0.3855175 2.3776832 0.3349367 0.1164740 0.1164740 2.6127321 7 Ba 2.3776832 -0.3855175 -0.3349367 -0.3855175 2.3776832 0.3349367 -0.1164740 0.1164740 2.6127321 8 Ba 2.3776832 0.3855175 -0.3349367 0.3855175 2.3776832 -0.3349367 -0.1164740 -0.1164740 2.6127321 9 Ba 2.3776832 0.3855175 0.3349367 0.3855175 2.3776832 0.3349367 0.1164740 0.1164740 2.6127321 10 Ba 2.3776832 0.3855175 -0.3349367 0.3855175 2.3776832 -0.3349367 -0.1164740 -0.1164740 2.6127321 11 Sb -2.1798909 -0.0250025 0.0000000 -0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 12 Sb -2.1798909 0.0250025 0.0000000 0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 13 Sb -2.1798909 -0.0250025 0.0000000 -0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 14 Sb -2.1798909 0.0250025 0.0000000 0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 15 Sb -3.2352749 -0.0000000 0.0000000 -0.0000000 -3.2352749 0.0000000 0.0000000 0.0000000 -2.6913728 16 Sb -3.2352749 -0.0000000 0.0000000 -0.0000000 -3.2352749 0.0000000 0.0000000 0.0000000 -2.6913728 17 O -2.9356892 -0.0000000 0.0000000 -0.0000000 -2.9356892 0.0000000 0.0000000 0.0000000 -4.0176976 18 O -2.9356892 -0.0000000 0.0000000 -0.0000000 -2.9356892 0.0000000 0.0000000 0.0000000 -4.0176976 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:50:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:50:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.458941165000001 4.458941165000001 8.225914475000000 b 4.458941165000001 -4.458941165000001 8.225914475000000 c 4.458941165000001 4.458941165000001 -8.225914475000000 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 2 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 3 Ba 0.49624152693257 0.31258065053198 0.50000000000000 137.327 4 Ba 0.81258065053198 0.99624152693257 0.50000000000000 137.327 5 Ba 0.18741934946802 0.00375847306743 0.50000000000000 137.327 6 Ba 0.99624152693257 0.49624152693257 0.18366087640059 137.327 7 Ba 0.50375847306743 0.68741934946802 0.50000000000000 137.327 8 Ba 0.31258065053198 0.81258065053198 0.81633912359941 137.327 9 Ba 0.00375847306743 0.50375847306743 0.81633912359941 137.327 10 Ba 0.68741934946802 0.18741934946802 0.18366087640059 137.327 11 Sb 0.11397332199026 0.38602667800974 0.50000000000000 121.760 12 Sb 0.38602667800974 0.88602667800974 0.27205335601948 121.760 13 Sb 0.88602667800974 0.61397332199026 0.50000000000000 121.760 14 Sb 0.61397332199026 0.11397332199026 0.72794664398052 121.760 15 Sb 0.75000000000000 0.75000000000000 0.00000000000000 121.760 16 Sb 0.25000000000000 0.25000000000000 0.00000000000000 121.760 17 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 18 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.835764660000002 0.000000000000000 0.000000000000000 b 0.000000000000000 17.835764660000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.451828949999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 1 3 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 5 6 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 5 7 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 5 8 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 5 9 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 10 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 11 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 12 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 13 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 5 14 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 5 15 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 5 16 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 5 17 Ba 0.07908478089985 0.17091521910015 0.15441108873228 137.327 > 17 18 Ba 0.57908478089985 0.17091521910015 0.15441108873228 137.327 > 17 19 Ba 0.07908478089985 0.67091521910015 0.15441108873228 137.327 > 17 20 Ba 0.57908478089985 0.67091521910015 0.15441108873228 137.327 > 17 21 Ba 0.42091521910015 0.32908478089985 0.15441108873228 137.327 > 21 22 Ba 0.92091521910015 0.32908478089985 0.15441108873228 137.327 > 21 23 Ba 0.42091521910015 0.82908478089985 0.15441108873228 137.327 > 21 24 Ba 0.92091521910015 0.82908478089985 0.15441108873228 137.327 > 21 25 Ba 0.32908478089985 0.42091521910015 0.34558891126772 137.327 > 25 26 Ba 0.82908478089985 0.42091521910015 0.34558891126772 137.327 > 25 27 Ba 0.32908478089985 0.92091521910015 0.34558891126772 137.327 > 25 28 Ba 0.82908478089985 0.92091521910015 0.34558891126772 137.327 > 25 29 Ba 0.17091521910015 0.42091521910015 0.15441108873228 137.327 > 29 30 Ba 0.67091521910015 0.42091521910015 0.15441108873228 137.327 > 29 31 Ba 0.17091521910015 0.92091521910015 0.15441108873228 137.327 > 29 32 Ba 0.67091521910015 0.92091521910015 0.15441108873228 137.327 > 29 33 Ba 0.17091521910015 0.07908478089985 0.34558891126772 137.327 > 33 34 Ba 0.67091521910015 0.07908478089985 0.34558891126772 137.327 > 33 35 Ba 0.17091521910015 0.57908478089985 0.34558891126772 137.327 > 33 36 Ba 0.67091521910015 0.57908478089985 0.34558891126772 137.327 > 33 37 Ba 0.32908478089985 0.07908478089985 0.15441108873228 137.327 > 37 38 Ba 0.82908478089985 0.07908478089985 0.15441108873228 137.327 > 37 39 Ba 0.32908478089985 0.57908478089985 0.15441108873228 137.327 > 37 40 Ba 0.82908478089985 0.57908478089985 0.15441108873228 137.327 > 37 41 Ba 0.07908478089985 0.32908478089985 0.34558891126772 137.327 > 41 42 Ba 0.57908478089985 0.32908478089985 0.34558891126772 137.327 > 41 43 Ba 0.07908478089985 0.82908478089985 0.34558891126772 137.327 > 41 44 Ba 0.57908478089985 0.82908478089985 0.34558891126772 137.327 > 41 45 Ba 0.42091521910015 0.17091521910015 0.34558891126772 137.327 > 45 46 Ba 0.92091521910015 0.17091521910015 0.34558891126772 137.327 > 45 47 Ba 0.42091521910015 0.67091521910015 0.34558891126772 137.327 > 45 48 Ba 0.92091521910015 0.67091521910015 0.34558891126772 137.327 > 45 49 Ba 0.32908478089985 0.42091521910015 0.65441108873228 137.327 > 17 50 Ba 0.82908478089985 0.42091521910015 0.65441108873228 137.327 > 17 51 Ba 0.32908478089985 0.92091521910015 0.65441108873228 137.327 > 17 52 Ba 0.82908478089985 0.92091521910015 0.65441108873228 137.327 > 17 53 Ba 0.17091521910015 0.07908478089985 0.65441108873228 137.327 > 21 54 Ba 0.67091521910015 0.07908478089985 0.65441108873228 137.327 > 21 55 Ba 0.17091521910015 0.57908478089985 0.65441108873228 137.327 > 21 56 Ba 0.67091521910015 0.57908478089985 0.65441108873228 137.327 > 21 57 Ba 0.07908478089985 0.17091521910015 0.84558891126772 137.327 > 25 58 Ba 0.57908478089985 0.17091521910015 0.84558891126772 137.327 > 25 59 Ba 0.07908478089985 0.67091521910015 0.84558891126772 137.327 > 25 60 Ba 0.57908478089985 0.67091521910015 0.84558891126772 137.327 > 25 61 Ba 0.42091521910015 0.17091521910015 0.65441108873228 137.327 > 29 62 Ba 0.92091521910015 0.17091521910015 0.65441108873228 137.327 > 29 63 Ba 0.42091521910015 0.67091521910015 0.65441108873228 137.327 > 29 64 Ba 0.92091521910015 0.67091521910015 0.65441108873228 137.327 > 29 65 Ba 0.42091521910015 0.32908478089985 0.84558891126772 137.327 > 33 66 Ba 0.92091521910015 0.32908478089985 0.84558891126772 137.327 > 33 67 Ba 0.42091521910015 0.82908478089985 0.84558891126772 137.327 > 33 68 Ba 0.92091521910015 0.82908478089985 0.84558891126772 137.327 > 33 69 Ba 0.07908478089985 0.32908478089985 0.65441108873228 137.327 > 37 70 Ba 0.57908478089985 0.32908478089985 0.65441108873228 137.327 > 37 71 Ba 0.07908478089985 0.82908478089985 0.65441108873228 137.327 > 37 72 Ba 0.57908478089985 0.82908478089985 0.65441108873228 137.327 > 37 73 Ba 0.32908478089985 0.07908478089985 0.84558891126772 137.327 > 41 74 Ba 0.82908478089985 0.07908478089985 0.84558891126772 137.327 > 41 75 Ba 0.32908478089985 0.57908478089985 0.84558891126772 137.327 > 41 76 Ba 0.82908478089985 0.57908478089985 0.84558891126772 137.327 > 41 77 Ba 0.17091521910015 0.42091521910015 0.84558891126772 137.327 > 45 78 Ba 0.67091521910015 0.42091521910015 0.84558891126772 137.327 > 45 79 Ba 0.17091521910015 0.92091521910015 0.84558891126772 137.327 > 45 80 Ba 0.67091521910015 0.92091521910015 0.84558891126772 137.327 > 45 81 Sb 0.19301333900487 0.05698666099513 0.00000000000000 121.760 > 81 82 Sb 0.69301333900487 0.05698666099513 0.00000000000000 121.760 > 81 83 Sb 0.19301333900487 0.55698666099513 0.00000000000000 121.760 > 81 84 Sb 0.69301333900487 0.55698666099513 0.00000000000000 121.760 > 81 85 Sb 0.44301333900487 0.19301333900487 0.00000000000000 121.760 > 85 86 Sb 0.94301333900487 0.19301333900487 0.00000000000000 121.760 > 85 87 Sb 0.44301333900487 0.69301333900487 0.00000000000000 121.760 > 85 88 Sb 0.94301333900487 0.69301333900487 0.00000000000000 121.760 > 85 89 Sb 0.30698666099513 0.44301333900487 0.00000000000000 121.760 > 89 90 Sb 0.80698666099513 0.44301333900487 0.00000000000000 121.760 > 89 91 Sb 0.30698666099513 0.94301333900487 0.00000000000000 121.760 > 89 92 Sb 0.80698666099513 0.94301333900487 0.00000000000000 121.760 > 89 93 Sb 0.05698666099513 0.30698666099513 0.00000000000000 121.760 > 93 94 Sb 0.55698666099513 0.30698666099513 0.00000000000000 121.760 > 93 95 Sb 0.05698666099513 0.80698666099513 0.00000000000000 121.760 > 93 96 Sb 0.55698666099513 0.80698666099513 0.00000000000000 121.760 > 93 97 Sb 0.25000000000000 0.25000000000000 0.25000000000000 121.760 > 97 98 Sb 0.75000000000000 0.25000000000000 0.25000000000000 121.760 > 97 99 Sb 0.25000000000000 0.75000000000000 0.25000000000000 121.760 > 97 100 Sb 0.75000000000000 0.75000000000000 0.25000000000000 121.760 > 97 101 Sb 0.00000000000000 0.00000000000000 0.25000000000000 121.760 > 101 102 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 101 103 Sb 0.00000000000000 0.50000000000000 0.25000000000000 121.760 > 101 104 Sb 0.50000000000000 0.50000000000000 0.25000000000000 121.760 > 101 105 Sb 0.44301333900487 0.30698666099513 0.50000000000000 121.760 > 81 106 Sb 0.94301333900487 0.30698666099513 0.50000000000000 121.760 > 81 107 Sb 0.44301333900487 0.80698666099513 0.50000000000000 121.760 > 81 108 Sb 0.94301333900487 0.80698666099513 0.50000000000000 121.760 > 81 109 Sb 0.19301333900487 0.44301333900487 0.50000000000000 121.760 > 85 110 Sb 0.69301333900487 0.44301333900487 0.50000000000000 121.760 > 85 111 Sb 0.19301333900487 0.94301333900487 0.50000000000000 121.760 > 85 112 Sb 0.69301333900487 0.94301333900487 0.50000000000000 121.760 > 85 113 Sb 0.05698666099513 0.19301333900487 0.50000000000000 121.760 > 89 114 Sb 0.55698666099513 0.19301333900487 0.50000000000000 121.760 > 89 115 Sb 0.05698666099513 0.69301333900487 0.50000000000000 121.760 > 89 116 Sb 0.55698666099513 0.69301333900487 0.50000000000000 121.760 > 89 117 Sb 0.30698666099513 0.05698666099513 0.50000000000000 121.760 > 93 118 Sb 0.80698666099513 0.05698666099513 0.50000000000000 121.760 > 93 119 Sb 0.30698666099513 0.55698666099513 0.50000000000000 121.760 > 93 120 Sb 0.80698666099513 0.55698666099513 0.50000000000000 121.760 > 93 121 Sb 0.00000000000000 0.00000000000000 0.75000000000000 121.760 > 97 122 Sb 0.50000000000000 0.00000000000000 0.75000000000000 121.760 > 97 123 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 97 124 Sb 0.50000000000000 0.50000000000000 0.75000000000000 121.760 > 97 125 Sb 0.25000000000000 0.25000000000000 0.75000000000000 121.760 > 101 126 Sb 0.75000000000000 0.25000000000000 0.75000000000000 121.760 > 101 127 Sb 0.25000000000000 0.75000000000000 0.75000000000000 121.760 > 101 128 Sb 0.75000000000000 0.75000000000000 0.75000000000000 121.760 > 101 129 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 129 130 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 129 131 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 129 132 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 129 133 O 0.00000000000000 0.25000000000000 0.25000000000000 15.999 > 133 134 O 0.50000000000000 0.25000000000000 0.25000000000000 15.999 > 133 135 O 0.00000000000000 0.75000000000000 0.25000000000000 15.999 > 133 136 O 0.50000000000000 0.75000000000000 0.25000000000000 15.999 > 133 137 O 0.00000000000000 0.25000000000000 0.75000000000000 15.999 > 129 138 O 0.50000000000000 0.25000000000000 0.75000000000000 15.999 > 129 139 O 0.00000000000000 0.75000000000000 0.75000000000000 15.999 > 129 140 O 0.50000000000000 0.75000000000000 0.75000000000000 15.999 > 129 141 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 133 142 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 133 143 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 133 144 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4622134 0.0000000 0.0000000 0.0000000 8.4622134 0.0000000 0.0000000 0.0000000 8.0482974 -------------------------- Born effective charges -------------------------- 1 Rb 1.0200133 0.3106899 0.0000000 -0.3106899 1.0200133 0.0000000 0.0000000 0.0000000 1.1045887 2 Rb 1.0200133 -0.3106899 0.0000000 0.3106899 1.0200133 0.0000000 0.0000000 0.0000000 1.1045887 3 Ba 2.3776832 -0.3855175 -0.3349367 -0.3855175 2.3776832 0.3349367 -0.1164740 0.1164740 2.6127321 4 Ba 2.3776832 -0.3855175 0.3349367 -0.3855175 2.3776832 -0.3349367 0.1164740 -0.1164740 2.6127321 5 Ba 2.3776832 -0.3855175 0.3349367 -0.3855175 2.3776832 -0.3349367 0.1164740 -0.1164740 2.6127321 6 Ba 2.3776832 0.3855175 0.3349367 0.3855175 2.3776832 0.3349367 0.1164740 0.1164740 2.6127321 7 Ba 2.3776832 -0.3855175 -0.3349367 -0.3855175 2.3776832 0.3349367 -0.1164740 0.1164740 2.6127321 8 Ba 2.3776832 0.3855175 -0.3349367 0.3855175 2.3776832 -0.3349367 -0.1164740 -0.1164740 2.6127321 9 Ba 2.3776832 0.3855175 0.3349367 0.3855175 2.3776832 0.3349367 0.1164740 0.1164740 2.6127321 10 Ba 2.3776832 0.3855175 -0.3349367 0.3855175 2.3776832 -0.3349367 -0.1164740 -0.1164740 2.6127321 11 Sb -2.1798909 -0.0250025 0.0000000 -0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 12 Sb -2.1798909 0.0250025 0.0000000 0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 13 Sb -2.1798909 -0.0250025 0.0000000 -0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 14 Sb -2.1798909 0.0250025 0.0000000 0.0250025 -2.1798909 0.0000000 0.0000000 0.0000000 -2.4232234 15 Sb -3.2352749 -0.0000000 0.0000000 -0.0000000 -3.2352749 0.0000000 0.0000000 0.0000000 -2.6913728 16 Sb -3.2352749 -0.0000000 0.0000000 -0.0000000 -3.2352749 0.0000000 0.0000000 0.0000000 -2.6913728 17 O -2.9356892 -0.0000000 0.0000000 -0.0000000 -2.9356892 0.0000000 0.0000000 0.0000000 -4.0176976 18 O -2.9356892 -0.0000000 0.0000000 -0.0000000 -2.9356892 0.0000000 0.0000000 0.0000000 -4.0176976 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 3 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 3 3 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: 0.48, Number of G-points: 291, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 32 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 1.222 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.010 ( 0.000 0.000 0.000) 0.000 8.310 ( 0.000 0.000 0.000) 0.000 8.310 ( 0.000 0.000 0.000) 0.000 8.386 ( 0.000 0.000 0.000) 0.000 8.386 ( 0.000 0.000 0.000) 0.000 8.945 ( 0.000 0.000 0.000) 0.000 9.213 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 11.775 0.000 9.887) 15.375 0.747 ( 12.807 0.000 7.231) 14.707 1.087 ( -2.396 -0.000 -0.268) 2.411 1.181 ( -4.114 -0.000 -6.442) 7.644 1.184 ( 11.915 0.000 4.729) 12.819 1.312 ( 3.085 0.000 2.909) 4.240 1.321 ( -4.298 -0.000 -5.406) 6.907 1.453 ( 5.194 -0.000 -5.003) 7.211 1.514 ( -0.819 0.000 8.029) 8.071 1.587 ( 3.877 0.000 -0.170) 3.881 1.673 ( 1.267 0.000 4.798) 4.963 1.680 ( 3.676 0.000 -2.108) 4.238 1.766 ( -0.325 0.000 2.494) 2.516 1.818 ( 3.828 0.000 -0.741) 3.899 1.854 ( -0.313 -0.000 -1.592) 1.622 1.859 ( 3.129 0.000 -0.224) 3.137 1.988 ( 1.050 0.000 4.949) 5.060 2.038 ( -6.485 -0.000 0.140) 6.487 2.084 ( -3.537 -0.000 -0.231) 3.544 2.101 ( -3.216 -0.000 -0.660) 3.283 2.151 ( -0.834 -0.000 -2.579) 2.710 2.204 ( 2.076 0.000 5.555) 5.930 2.311 ( -5.668 -0.000 -0.389) 5.681 2.324 ( 0.284 0.000 0.908) 0.951 2.403 ( 0.215 0.000 1.472) 1.488 2.420 ( 1.336 0.000 -0.625) 1.475 2.456 ( 1.972 -0.000 -2.502) 3.186 2.467 ( -0.095 0.000 0.661) 0.668 2.564 ( -1.613 -0.000 -2.982) 3.390 2.619 ( -0.386 -0.000 -0.965) 1.039 2.644 ( -0.838 -0.000 -1.078) 1.365 2.680 ( -5.530 -0.000 -3.160) 6.369 2.748 ( -0.903 -0.000 -1.751) 1.970 2.753 ( -0.761 -0.000 -0.406) 0.862 2.865 ( -0.110 -0.000 -0.764) 0.772 2.980 ( -1.204 -0.000 -4.509) 4.667 3.024 ( 0.408 0.000 0.890) 0.979 3.055 ( 0.841 -0.000 -2.061) 2.226 3.249 ( 2.544 -0.000 -1.867) 3.156 3.249 ( 5.383 -0.000 -7.755) 9.440 3.379 ( -2.272 -0.000 0.269) 2.288 3.387 ( -4.340 -0.000 2.963) 5.255 3.513 ( 0.080 0.000 2.945) 2.946 3.549 ( -2.384 0.000 5.531) 6.023 3.908 ( 2.751 0.000 -0.958) 2.913 3.988 ( -3.564 0.000 4.109) 5.439 4.990 ( 0.514 0.000 -0.296) 0.593 5.006 ( -0.401 -0.000 0.145) 0.427 8.375 ( 2.354 0.000 -1.362) 2.719 8.380 ( -0.790 0.000 2.060) 2.206 8.542 ( 5.183 0.000 2.254) 5.651 8.668 ( 5.620 -0.000 -8.412) 10.117 9.257 ( 4.320 -0.000 -5.101) 6.685 9.309 ( -10.666 0.000 16.814) 19.912 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 12.819 12.819 0.000) 18.129 0.549 ( 13.523 13.523 0.000) 19.124 0.730 ( 18.940 18.940 0.000) 26.785 1.127 ( -3.479 -3.479 -0.000) 4.919 1.278 ( -2.510 -2.510 -0.000) 3.550 1.325 ( -2.790 -2.790 -0.000) 3.946 1.453 ( 1.329 1.329 0.000) 1.879 1.466 ( 4.846 4.846 0.000) 6.854 1.491 ( 3.902 3.902 0.000) 5.518 1.519 ( -0.963 -0.963 -0.000) 1.362 1.614 ( -2.668 -2.668 -0.000) 3.773 1.639 ( 0.534 0.534 0.000) 0.756 1.713 ( -0.048 -0.048 -0.000) 0.068 1.782 ( 1.156 1.156 0.000) 1.635 1.790 ( 0.958 0.958 0.000) 1.355 1.872 ( -2.245 -2.245 -0.000) 3.175 1.950 ( 1.517 1.517 0.000) 2.145 2.061 ( -2.291 -2.291 -0.000) 3.240 2.074 ( 0.344 0.344 0.000) 0.486 2.121 ( -1.670 -1.670 -0.000) 2.361 2.153 ( 3.902 3.902 0.000) 5.518 2.240 ( -5.468 -5.468 -0.000) 7.733 2.320 ( 2.760 2.760 0.000) 3.904 2.341 ( -3.613 -3.613 -0.000) 5.110 2.353 ( -1.112 -1.112 -0.000) 1.572 2.419 ( 1.849 1.849 0.000) 2.615 2.473 ( -2.535 -2.535 -0.000) 3.586 2.491 ( 2.338 2.338 0.000) 3.306 2.639 ( -0.644 -0.644 -0.000) 0.911 2.647 ( -0.190 -0.190 -0.000) 0.269 2.659 ( 4.329 4.329 0.000) 6.122 2.756 ( 0.920 0.920 0.000) 1.302 2.784 ( -4.479 -4.479 -0.000) 6.335 2.807 ( -2.735 -2.735 -0.000) 3.868 2.950 ( -4.762 -4.762 -0.000) 6.735 3.000 ( 1.713 1.713 0.000) 2.422 3.004 ( -3.031 -3.031 -0.000) 4.287 3.138 ( 2.306 2.306 0.000) 3.261 3.153 ( 0.861 0.861 0.000) 1.217 3.313 ( 5.025 5.025 0.000) 7.107 3.354 ( 1.638 1.638 0.000) 2.317 3.396 ( -1.700 -1.700 -0.000) 2.404 3.475 ( -2.648 -2.648 -0.000) 3.745 3.526 ( -2.639 -2.639 -0.000) 3.732 3.883 ( 1.260 1.260 0.000) 1.782 3.971 ( -1.717 -1.717 -0.000) 2.428 4.989 ( 0.257 0.257 0.000) 0.364 5.013 ( 0.157 0.157 0.000) 0.223 8.341 ( 1.271 1.271 0.000) 1.798 8.374 ( -0.377 -0.377 -0.000) 0.533 8.476 ( 4.678 4.678 0.000) 6.615 8.893 ( -0.759 -0.759 -0.000) 1.074 8.973 ( 1.253 1.253 0.000) 1.773 9.279 ( 3.436 3.436 0.000) 4.859 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 8.760 6.091 2.793) 11.029 1.005 ( -4.273 0.803 -0.415) 4.367 1.046 ( 8.985 6.226 3.410) 11.451 1.125 ( -5.203 3.298 -4.615) 7.697 1.187 ( -1.330 -0.044 -0.476) 1.413 1.249 ( -4.069 1.712 -5.694) 7.204 1.455 ( -2.060 1.780 4.518) 5.275 1.512 ( 1.709 -2.029 0.511) 2.701 1.593 ( 2.672 1.352 -0.186) 3.000 1.597 ( 1.091 -3.011 1.896) 3.721 1.671 ( -2.540 -2.336 1.850) 3.915 1.702 ( 1.305 -1.380 0.971) 2.134 1.759 ( 1.725 -3.192 0.498) 3.662 1.788 ( 5.099 -1.702 -0.273) 5.383 1.863 ( -1.679 -0.378 -3.105) 3.550 1.887 ( -0.890 -0.404 -2.960) 3.117 1.989 ( 2.258 -1.271 4.172) 4.912 2.016 ( 3.874 0.438 0.726) 3.966 2.040 ( -3.579 -0.158 -0.616) 3.635 2.087 ( 3.003 -1.094 1.391) 3.486 2.102 ( -2.220 -2.128 -0.315) 3.092 2.160 ( -1.114 0.637 -8.638) 8.733 2.291 ( 2.289 -0.367 3.147) 3.909 2.332 ( -1.446 0.027 1.781) 2.294 2.395 ( 0.812 0.753 2.458) 2.696 2.465 ( -0.871 2.759 0.701) 2.977 2.478 ( 0.322 2.666 -0.852) 2.818 2.510 ( -1.339 2.379 -3.681) 4.582 2.562 ( -0.474 0.854 0.137) 0.986 2.594 ( -1.147 1.015 -2.356) 2.810 2.609 ( 2.252 -0.112 3.001) 3.754 2.669 ( -4.323 3.028 -1.567) 5.506 2.740 ( 0.322 0.441 0.523) 0.756 2.750 ( -0.607 0.930 -0.093) 1.114 2.849 ( -0.029 -2.323 1.736) 2.900 2.887 ( -3.703 -3.536 -0.669) 5.164 3.035 ( 0.945 2.976 4.779) 5.708 3.092 ( -3.357 3.108 -0.861) 4.655 3.236 ( -4.158 -1.722 -1.394) 4.711 3.271 ( 0.357 -2.113 -2.410) 3.225 3.315 ( -1.521 -1.580 1.041) 2.428 3.384 ( 4.449 0.146 -3.634) 5.746 3.504 ( 0.300 -2.297 3.408) 4.121 3.544 ( 3.097 -0.984 -0.444) 3.279 3.917 ( -2.934 -0.333 3.086) 4.271 3.981 ( 4.268 -0.241 -2.651) 5.030 5.000 ( -0.257 0.333 0.258) 0.494 5.006 ( 0.153 0.570 -0.314) 0.668 8.367 ( -1.138 0.532 1.662) 2.084 8.403 ( 1.520 -0.754 -1.542) 2.293 8.661 ( 1.007 5.436 2.434) 6.041 8.728 ( -2.658 3.223 -3.963) 5.758 9.175 ( -2.850 -0.425 10.594) 10.979 9.385 ( 6.611 1.320 -8.591) 10.920 ======================= Grid point 5 (5/32) ======================= q-point: ( 0.00 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -8.808 8.808 -9.076) 15.412 0.650 ( -10.765 10.765 -8.956) 17.663 0.955 ( -13.886 13.886 -17.886) 26.562 1.101 ( 1.847 -1.847 2.024) 3.304 1.263 ( 0.666 -0.666 1.718) 1.960 1.280 ( 0.919 -0.919 4.089) 4.291 1.371 ( 0.314 -0.314 3.560) 3.588 1.459 ( 1.898 -1.898 3.513) 4.421 1.467 ( -1.287 1.287 2.916) 3.437 1.602 ( -3.118 3.118 -6.318) 7.705 1.622 ( -0.155 0.155 1.191) 1.211 1.631 ( 0.740 -0.740 -2.147) 2.388 1.747 ( -0.439 0.439 -1.519) 1.641 1.790 ( -4.913 4.913 2.058) 7.246 1.807 ( -0.941 0.941 -1.493) 2.000 1.855 ( 3.082 -3.082 -0.664) 4.409 1.970 ( 1.233 -1.233 -6.186) 6.427 2.094 ( 2.676 -2.676 -1.227) 3.979 2.109 ( 0.147 -0.147 -1.618) 1.631 2.151 ( 2.389 -2.389 -3.501) 4.865 2.154 ( -1.790 1.790 1.667) 3.031 2.230 ( 4.541 -4.541 0.910) 6.486 2.315 ( -0.429 0.429 -1.407) 1.532 2.342 ( 3.724 -3.724 -0.140) 5.269 2.378 ( -2.663 2.663 -1.004) 3.898 2.422 ( -1.529 1.529 -0.140) 2.167 2.436 ( 0.512 -0.512 1.936) 2.067 2.498 ( -2.208 2.208 -0.425) 3.152 2.604 ( -0.936 0.936 4.009) 4.222 2.622 ( 1.371 -1.371 1.848) 2.678 2.635 ( -0.951 0.951 1.965) 2.382 2.728 ( 1.794 -1.794 1.772) 3.095 2.763 ( -0.515 0.515 -0.463) 0.863 2.815 ( 1.080 -1.080 -0.608) 1.644 2.894 ( -0.606 0.606 6.570) 6.626 2.932 ( -1.615 1.615 5.578) 6.027 2.940 ( 3.025 -3.025 3.046) 5.252 3.128 ( -2.861 2.861 0.913) 4.147 3.177 ( -2.613 2.613 7.272) 8.157 3.207 ( 0.772 -0.772 3.703) 3.860 3.380 ( 1.384 -1.384 -2.901) 3.500 3.442 ( 1.381 -1.381 -3.593) 4.089 3.518 ( 1.678 -1.678 -2.775) 3.651 3.589 ( 2.015 -2.015 -4.241) 5.110 3.887 ( -0.071 0.071 -0.780) 0.786 4.026 ( 1.827 -1.827 -4.519) 5.206 4.985 ( -0.341 0.341 0.346) 0.594 5.013 ( -0.043 0.043 -0.073) 0.095 8.335 ( -1.031 1.031 0.503) 1.542 8.391 ( 0.176 -0.176 -1.517) 1.537 8.490 ( -4.773 4.773 -1.245) 6.863 8.594 ( -8.109 8.109 8.712) 14.401 9.221 ( -2.054 2.054 3.596) 4.622 9.463 ( 11.789 -11.789 -20.074) 26.095 ======================= Grid point 6 (6/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 11.013 11.013 0.000) 15.575 0.988 ( 9.809 9.809 0.000) 13.871 1.013 ( -2.286 -2.286 -0.000) 3.233 1.208 ( -2.935 -2.935 -0.000) 4.151 1.232 ( 0.382 0.382 0.000) 0.540 1.361 ( 13.372 13.372 0.000) 18.912 1.463 ( -0.625 -0.625 -0.000) 0.884 1.501 ( -2.848 -2.848 -0.000) 4.027 1.512 ( 0.190 0.190 0.000) 0.269 1.593 ( 0.422 0.422 0.000) 0.597 1.622 ( 2.821 2.821 0.000) 3.989 1.635 ( -5.209 -5.209 -0.000) 7.366 1.701 ( 3.727 3.727 0.000) 5.271 1.707 ( -4.087 -4.087 -0.000) 5.780 1.802 ( 0.305 0.305 0.000) 0.431 1.863 ( 2.287 2.287 0.000) 3.234 1.926 ( -4.588 -4.588 -0.000) 6.489 2.048 ( -2.586 -2.586 -0.000) 3.657 2.053 ( 3.007 3.007 0.000) 4.252 2.053 ( -3.231 -3.231 -0.000) 4.570 2.120 ( 0.321 0.321 0.000) 0.454 2.252 ( 0.090 0.090 0.000) 0.127 2.269 ( 0.705 0.705 0.000) 0.997 2.339 ( 1.132 1.132 0.000) 1.601 2.405 ( 0.061 0.061 0.000) 0.087 2.430 ( 2.562 2.562 0.000) 3.623 2.481 ( 1.263 1.263 0.000) 1.787 2.531 ( -0.663 -0.663 -0.000) 0.937 2.601 ( -2.583 -2.583 -0.000) 3.654 2.612 ( 0.350 0.350 0.000) 0.496 2.722 ( 0.636 0.636 0.000) 0.899 2.722 ( -1.248 -1.248 -0.000) 1.764 2.743 ( 0.057 0.057 0.000) 0.080 2.808 ( -2.450 -2.450 -0.000) 3.465 2.835 ( -6.048 -6.048 -0.000) 8.553 2.871 ( 4.610 4.610 0.000) 6.519 3.042 ( 0.598 0.598 0.000) 0.845 3.179 ( 0.495 0.495 0.000) 0.701 3.222 ( 1.882 1.882 0.000) 2.661 3.317 ( -2.299 -2.299 -0.000) 3.252 3.327 ( -2.187 -2.187 -0.000) 3.093 3.373 ( -2.258 -2.258 -0.000) 3.193 3.416 ( -2.741 -2.741 -0.000) 3.876 3.473 ( 3.142 3.142 0.000) 4.444 3.899 ( -1.761 -1.761 -0.000) 2.491 3.958 ( 2.148 2.148 0.000) 3.037 5.000 ( 0.236 0.236 0.000) 0.333 5.022 ( 0.272 0.272 0.000) 0.384 8.375 ( 0.366 0.366 0.000) 0.518 8.377 ( 0.536 0.536 0.000) 0.758 8.694 ( 5.888 5.888 0.000) 8.327 8.858 ( -1.097 -1.097 -0.000) 1.551 9.015 ( 0.769 0.769 0.000) 1.088 9.446 ( 4.771 4.771 0.000) 6.747 ======================= Grid point 7 (7/32) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -3.946 3.946 -0.907) 5.653 1.075 ( -1.887 1.887 -2.766) 3.843 1.163 ( -0.154 0.154 -0.355) 0.417 1.166 ( -6.306 6.306 -5.765) 10.620 1.287 ( -0.119 0.119 4.172) 4.176 1.299 ( -3.242 3.242 -0.890) 4.670 1.320 ( 0.031 -0.031 2.328) 2.329 1.425 ( -1.065 1.065 3.061) 3.412 1.585 ( 2.172 -2.172 -0.725) 3.157 1.593 ( 0.466 -0.466 0.888) 1.106 1.630 ( 1.927 -1.927 -0.493) 2.769 1.725 ( 0.699 -0.699 1.394) 1.709 1.729 ( -4.430 4.430 -1.854) 6.533 1.816 ( 4.795 -4.795 -7.202) 9.891 1.852 ( 1.543 -1.543 -1.212) 2.496 1.894 ( -1.118 1.118 -3.535) 3.873 1.945 ( 2.367 -2.367 2.206) 4.009 1.990 ( 2.489 -2.489 7.152) 7.972 2.061 ( -1.897 1.897 -0.541) 2.737 2.104 ( 0.465 -0.465 -0.135) 0.671 2.116 ( 6.334 -6.334 0.371) 8.965 2.160 ( -0.480 0.480 -11.028) 11.048 2.308 ( -2.116 2.116 0.302) 3.007 2.319 ( 0.187 -0.187 3.130) 3.141 2.468 ( -1.312 1.312 2.490) 3.105 2.495 ( -2.376 2.376 -4.087) 5.292 2.498 ( -0.176 0.176 3.509) 3.518 2.537 ( -0.785 0.785 0.699) 1.312 2.562 ( 1.252 -1.252 1.389) 2.250 2.583 ( -1.943 1.943 -3.972) 4.830 2.640 ( -3.281 3.281 0.977) 4.742 2.670 ( 0.170 -0.170 3.091) 3.101 2.728 ( 2.085 -2.085 3.254) 4.391 2.763 ( -0.326 0.326 1.914) 1.968 2.766 ( 0.581 -0.581 0.399) 0.913 2.839 ( 0.253 -0.253 0.475) 0.594 3.052 ( -6.710 6.710 -0.254) 9.493 3.121 ( -1.747 1.747 7.670) 8.058 3.170 ( -1.572 1.572 -2.176) 3.111 3.220 ( -2.058 2.058 0.104) 2.912 3.298 ( 4.751 -4.751 -3.614) 7.630 3.438 ( 2.877 -2.877 -2.787) 4.931 3.475 ( 2.241 -2.241 2.599) 4.099 3.570 ( 2.715 -2.715 -2.331) 4.492 3.885 ( -0.709 0.709 2.305) 2.513 4.023 ( 2.329 -2.329 -2.891) 4.382 5.000 ( -0.590 0.590 0.303) 0.888 5.016 ( -0.117 0.117 -0.218) 0.273 8.360 ( -1.216 1.216 0.421) 1.770 8.409 ( 0.984 -0.984 -0.982) 1.704 8.723 ( -4.991 4.991 -0.970) 7.124 8.731 ( -4.728 4.728 1.846) 6.937 9.153 ( -0.606 0.606 8.874) 8.915 9.476 ( 3.575 -3.575 -10.883) 12.000 ======================= Grid point 9 (8/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.000 0.000 0.000) 0.000 1.139 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.213 ( -0.000 -0.000 -0.000) 0.000 1.347 ( -0.000 -0.000 -0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.478 ( -0.000 -0.000 -0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.822 ( -0.000 -0.000 -0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.507 ( -0.000 -0.000 -0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 8.377 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.821 ( 0.000 0.000 0.000) 0.000 8.831 ( 0.000 0.000 0.000) 0.000 9.028 ( 0.000 0.000 0.000) 0.000 9.553 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (9/32) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( -15.450 -0.000 -0.000) 15.450 0.342 ( -17.900 -0.000 -0.000) 17.900 0.585 ( -30.374 -0.000 -0.000) 30.374 1.169 ( 4.126 0.000 0.000) 4.126 1.348 ( 3.163 0.000 0.000) 3.163 1.352 ( 0.450 0.000 0.000) 0.450 1.367 ( -2.281 -0.000 -0.000) 2.281 1.418 ( 1.048 0.000 0.000) 1.048 1.462 ( -5.857 -0.000 -0.000) 5.857 1.530 ( 1.131 0.000 0.000) 1.131 1.636 ( 3.607 0.000 0.000) 3.607 1.641 ( -2.116 -0.000 -0.000) 2.116 1.716 ( -1.574 -0.000 -0.000) 1.574 1.764 ( -2.105 -0.000 -0.000) 2.105 1.801 ( -3.281 -0.000 -0.000) 3.281 1.899 ( -0.164 -0.000 -0.000) 0.164 1.933 ( 0.360 0.000 0.000) 0.360 2.079 ( -1.422 -0.000 -0.000) 1.422 2.081 ( 1.694 0.000 0.000) 1.694 2.106 ( -3.243 -0.000 -0.000) 3.243 2.161 ( 3.454 0.000 0.000) 3.454 2.216 ( 5.387 0.000 0.000) 5.387 2.361 ( 2.033 0.000 0.000) 2.033 2.364 ( -5.201 -0.000 -0.000) 5.201 2.399 ( 2.816 0.000 0.000) 2.816 2.426 ( -1.989 -0.000 -0.000) 1.989 2.441 ( 4.915 0.000 0.000) 4.915 2.444 ( -1.127 -0.000 -0.000) 1.127 2.624 ( -0.602 -0.000 -0.000) 0.602 2.642 ( 0.489 0.000 0.000) 0.489 2.650 ( -0.299 -0.000 -0.000) 0.299 2.742 ( -1.474 -0.000 -0.000) 1.474 2.825 ( 4.956 0.000 0.000) 4.956 2.881 ( 4.506 0.000 0.000) 4.506 2.924 ( 2.035 0.000 0.000) 2.035 3.035 ( 3.752 0.000 0.000) 3.752 3.053 ( 1.026 0.000 0.000) 1.026 3.074 ( 0.834 0.000 0.000) 0.834 3.176 ( -5.686 -0.000 -0.000) 5.686 3.251 ( -6.227 -0.000 -0.000) 6.227 3.337 ( -5.220 -0.000 -0.000) 5.220 3.406 ( 2.456 0.000 0.000) 2.456 3.502 ( 2.962 0.000 0.000) 2.962 3.540 ( 3.992 0.000 0.000) 3.992 3.873 ( -1.043 -0.000 -0.000) 1.043 3.988 ( 1.912 0.000 0.000) 1.912 4.987 ( -0.270 -0.000 -0.000) 0.270 5.009 ( 0.135 0.000 0.000) 0.135 8.335 ( -2.495 -0.000 -0.000) 2.495 8.377 ( 0.893 0.000 0.000) 0.893 8.428 ( -4.150 -0.000 -0.000) 4.150 8.904 ( 0.784 0.000 0.000) 0.784 8.961 ( -1.643 -0.000 -0.000) 1.643 9.237 ( -2.634 -0.000 -0.000) 2.634 ======================= Grid point 20 (10/32) ======================= q-point: ( 0.08 0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 9.588 0.000 14.394) 17.295 0.516 ( 11.493 0.000 12.715) 17.139 0.821 ( 19.062 0.000 20.151) 27.739 1.126 ( -2.033 -0.000 -3.531) 4.074 1.245 ( -1.912 -0.000 -5.318) 5.651 1.309 ( 4.070 -0.000 -3.785) 5.558 1.373 ( -5.709 -0.000 -1.063) 5.807 1.443 ( -2.366 -0.000 -4.163) 4.789 1.526 ( 2.342 0.000 -1.265) 2.662 1.528 ( -0.326 0.000 6.822) 6.830 1.628 ( 1.635 0.000 -1.055) 1.946 1.654 ( 0.880 0.000 2.095) 2.272 1.723 ( 5.355 0.000 -2.936) 6.107 1.745 ( 1.775 0.000 1.478) 2.310 1.801 ( 2.326 0.000 1.008) 2.535 1.890 ( -3.055 -0.000 1.523) 3.414 1.989 ( -0.829 0.000 6.364) 6.417 2.111 ( 0.791 0.000 -0.011) 0.791 2.122 ( -3.164 -0.000 1.520) 3.510 2.124 ( 1.489 0.000 2.342) 2.775 2.187 ( -2.133 0.000 2.669) 3.416 2.244 ( -5.687 -0.000 2.348) 6.153 2.337 ( -1.729 -0.000 -1.911) 2.577 2.351 ( 2.890 0.000 -0.981) 3.052 2.404 ( -0.665 -0.000 -0.891) 1.111 2.410 ( 0.002 -0.000 -0.282) 0.282 2.419 ( 0.594 0.000 0.304) 0.668 2.460 ( 0.680 0.000 0.091) 0.686 2.583 ( -0.194 -0.000 -2.675) 2.682 2.623 ( -0.116 -0.000 -1.585) 1.589 2.648 ( 0.945 -0.000 -1.518) 1.788 2.745 ( 0.083 0.000 0.165) 0.184 2.761 ( 0.167 -0.000 -2.605) 2.611 2.795 ( -5.100 -0.000 -3.449) 6.157 2.881 ( -1.219 -0.000 -2.966) 3.206 2.933 ( 5.549 -0.000 -6.055) 8.214 3.020 ( -1.338 -0.000 -2.553) 2.883 3.051 ( -0.357 -0.000 -2.557) 2.582 3.141 ( 5.448 -0.000 -8.476) 10.075 3.228 ( 2.049 -0.000 -5.209) 5.597 3.408 ( -2.959 0.000 5.627) 6.357 3.448 ( -2.145 0.000 3.198) 3.851 3.536 ( -1.784 0.000 2.453) 3.033 3.607 ( -3.049 0.000 3.631) 4.741 3.891 ( -0.884 0.000 2.207) 2.378 4.043 ( -2.171 0.000 4.658) 5.139 4.982 ( 0.284 -0.000 -0.374) 0.470 5.012 ( -0.192 0.000 0.240) 0.307 8.332 ( 1.954 0.000 -0.336) 1.982 8.392 ( -0.411 0.000 1.269) 1.334 8.442 ( 4.587 0.000 1.252) 4.755 8.489 ( 12.761 0.000 -8.209) 15.174 9.201 ( 1.898 -0.000 -3.288) 3.796 9.615 ( -22.810 0.000 20.400) 30.602 ======================= Grid point 21 (11/32) ======================= q-point: ( 0.08 -0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -10.122 -0.000 -6.909) 12.255 0.974 ( -10.114 -0.000 -2.848) 10.508 1.018 ( 5.263 0.000 0.617) 5.299 1.071 ( 6.335 0.000 9.408) 11.342 1.193 ( 2.288 0.000 0.141) 2.293 1.246 ( 2.356 0.000 5.745) 6.210 1.423 ( 1.170 -0.000 -6.157) 6.267 1.535 ( -1.914 0.000 5.024) 5.376 1.565 ( -3.181 -0.000 -6.525) 7.259 1.644 ( -0.916 -0.000 -2.269) 2.447 1.692 ( 1.401 -0.000 -2.594) 2.948 1.739 ( -1.477 0.000 1.862) 2.377 1.782 ( -4.496 -0.000 -3.490) 5.692 1.802 ( 1.689 0.000 0.086) 1.691 1.857 ( -0.909 0.000 4.215) 4.312 1.893 ( 0.031 0.000 3.856) 3.856 1.993 ( 4.327 0.000 -1.370) 4.539 2.001 ( -3.604 -0.000 -0.528) 3.642 2.054 ( -1.648 -0.000 -0.089) 1.650 2.099 ( -5.157 -0.000 -1.747) 5.445 2.134 ( 6.345 0.000 0.363) 6.355 2.152 ( -1.187 0.000 7.520) 7.614 2.301 ( -3.043 -0.000 -5.060) 5.905 2.331 ( 0.289 -0.000 -2.652) 2.668 2.399 ( 0.709 -0.000 -0.840) 1.099 2.435 ( -0.054 0.000 1.942) 1.942 2.448 ( 1.720 0.000 -0.301) 1.747 2.475 ( 0.036 0.000 3.119) 3.119 2.551 ( -0.819 -0.000 -0.441) 0.930 2.583 ( 3.664 0.000 1.707) 4.042 2.618 ( 0.421 -0.000 -0.594) 0.728 2.627 ( 0.777 0.000 0.253) 0.818 2.736 ( 0.639 0.000 0.030) 0.640 2.740 ( -0.108 0.000 0.681) 0.689 2.871 ( -0.323 -0.000 -2.904) 2.922 2.923 ( 4.251 0.000 1.091) 4.389 3.005 ( 2.069 -0.000 -4.279) 4.753 3.063 ( 0.767 0.000 1.159) 1.390 3.259 ( 4.864 0.000 -0.532) 4.893 3.276 ( 4.533 0.000 -1.824) 4.886 3.354 ( -3.689 0.000 4.060) 5.485 3.367 ( -4.171 0.000 3.097) 5.196 3.526 ( 0.166 -0.000 -2.746) 2.751 3.554 ( -3.923 -0.000 -0.098) 3.925 3.921 ( 3.187 -0.000 -2.921) 4.323 3.984 ( -4.891 -0.000 2.726) 5.600 4.996 ( 0.613 0.000 -0.132) 0.627 5.000 ( -0.547 -0.000 0.189) 0.579 8.363 ( 1.071 -0.000 -2.337) 2.570 8.411 ( -1.333 0.000 1.980) 2.387 8.604 ( -0.723 -0.000 -3.235) 3.315 8.695 ( 2.533 0.000 5.442) 6.003 9.180 ( 3.875 -0.000 -10.116) 10.833 9.372 ( -8.293 0.000 7.570) 11.229 ======================= Grid point 23 (12/32) ======================= q-point: ( 0.08 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 11.151 7.730 4.483) 14.290 0.852 ( 10.791 9.345 6.740) 15.786 1.066 ( -2.136 -1.287 0.539) 2.552 1.206 ( -1.241 0.425 -2.069) 2.450 1.215 ( 0.325 2.659 -0.397) 2.708 1.313 ( 10.085 2.198 5.549) 11.719 1.350 ( -2.787 3.766 -3.748) 5.999 1.444 ( 2.464 -1.397 -1.660) 3.283 1.516 ( 3.095 -0.383 -2.657) 4.097 1.602 ( -0.734 0.892 3.675) 3.852 1.648 ( 2.713 -0.798 -0.679) 2.908 1.674 ( 2.881 -0.662 2.785) 4.062 1.747 ( -0.831 -1.565 2.899) 3.397 1.796 ( -2.660 -3.848 1.153) 4.818 1.849 ( 3.293 -0.878 0.263) 3.418 1.877 ( 3.089 2.555 -3.085) 5.058 1.956 ( 0.213 -2.367 6.270) 6.705 2.022 ( -5.550 -0.999 -0.226) 5.643 2.075 ( -3.083 -2.613 0.260) 4.050 2.101 ( -0.997 0.458 -0.467) 1.192 2.145 ( -1.424 0.347 -1.401) 2.027 2.199 ( -0.596 -1.737 -1.095) 2.138 2.274 ( -2.119 -1.688 0.289) 2.725 2.332 ( 0.958 1.002 3.294) 3.574 2.407 ( -1.119 -1.609 -1.171) 2.283 2.449 ( 1.497 2.266 0.358) 2.740 2.460 ( 3.322 2.640 1.994) 4.689 2.513 ( -0.418 3.658 0.694) 3.747 2.587 ( -1.913 -0.561 -2.723) 3.374 2.607 ( -0.500 0.768 -3.659) 3.772 2.621 ( -2.221 0.702 -2.575) 3.472 2.721 ( 0.811 -1.011 -0.695) 1.471 2.742 ( -2.938 2.289 -0.633) 3.778 2.783 ( -1.961 1.625 0.422) 2.582 2.859 ( -1.661 -0.946 -3.094) 3.637 2.934 ( 0.143 -4.134 -2.913) 5.059 2.985 ( 2.322 0.124 0.310) 2.346 3.139 ( -0.882 5.220 -1.278) 5.446 3.193 ( 2.634 -3.852 -2.283) 5.195 3.276 ( 4.181 1.132 -6.878) 8.128 3.348 ( -2.294 -2.591 -1.260) 3.683 3.392 ( -3.923 -0.324 3.700) 5.402 3.495 ( -0.168 -1.724 3.447) 3.858 3.543 ( -2.225 -0.901 4.482) 5.084 3.911 ( 2.702 0.548 -1.347) 3.069 3.978 ( -3.126 -1.030 4.042) 5.213 4.994 ( 0.513 0.381 -0.179) 0.664 5.011 ( -0.271 0.404 -0.052) 0.489 8.367 ( 2.078 -0.389 -1.062) 2.366 8.384 ( -0.621 0.298 1.757) 1.887 8.594 ( 5.452 5.128 1.671) 7.669 8.716 ( 4.017 4.212 -6.745) 8.909 9.252 ( -2.757 -1.943 9.089) 9.695 9.303 ( -0.587 1.223 0.576) 1.474 ======================= Grid point 25 (13/32) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 14.702 10.027 0.000) 17.795 0.749 ( 8.486 14.323 0.000) 16.648 1.061 ( -2.555 -3.401 -0.000) 4.254 1.163 ( 6.224 21.974 0.000) 22.839 1.258 ( -2.122 -4.168 -0.000) 4.677 1.262 ( -3.642 0.970 -0.000) 3.769 1.415 ( 4.795 -4.537 0.000) 6.601 1.502 ( -1.280 -0.062 -0.000) 1.282 1.508 ( 4.479 -3.081 0.000) 5.436 1.572 ( 0.088 1.765 0.000) 1.767 1.594 ( 2.385 5.309 0.000) 5.820 1.686 ( -2.292 4.291 0.000) 4.865 1.704 ( -2.343 -1.136 -0.000) 2.604 1.769 ( -2.409 -2.794 -0.000) 3.690 1.843 ( -2.564 3.372 -0.000) 4.236 1.882 ( -4.633 4.389 -0.000) 6.382 1.982 ( 4.218 1.663 0.000) 4.534 2.000 ( -2.919 -3.862 -0.000) 4.841 2.088 ( -1.970 0.592 -0.000) 2.057 2.091 ( -0.045 -4.992 -0.000) 4.992 2.113 ( 0.256 -2.298 -0.000) 2.312 2.231 ( 3.057 4.000 0.000) 5.035 2.272 ( -2.304 -3.572 -0.000) 4.251 2.330 ( -0.084 -1.243 -0.000) 1.246 2.393 ( 1.281 1.145 0.000) 1.718 2.425 ( -1.884 0.465 -0.000) 1.941 2.457 ( 0.868 1.969 0.000) 2.152 2.503 ( 3.479 -1.026 0.000) 3.627 2.612 ( -1.499 -2.175 -0.000) 2.641 2.642 ( -0.849 -0.667 -0.000) 1.079 2.684 ( 6.352 -1.897 0.000) 6.629 2.716 ( -0.077 -2.390 -0.000) 2.391 2.764 ( 1.234 -1.092 0.000) 1.648 2.766 ( -2.780 -1.615 -0.000) 3.215 2.905 ( -4.630 -0.863 -0.000) 4.710 2.948 ( 6.095 -5.096 0.000) 7.945 2.958 ( -5.548 -0.740 -0.000) 5.597 3.147 ( 5.020 -1.185 0.000) 5.158 3.246 ( -4.346 7.107 -0.000) 8.330 3.344 ( -0.507 -3.799 -0.000) 3.833 3.375 ( -2.094 -1.112 -0.000) 2.371 3.418 ( -2.010 -2.833 -0.000) 3.474 3.420 ( 2.471 6.268 0.000) 6.737 3.451 ( -0.737 -3.362 -0.000) 3.442 3.928 ( -1.166 -2.617 -0.000) 2.865 3.928 ( 0.991 3.543 0.000) 3.679 4.995 ( 0.200 0.320 0.000) 0.378 5.013 ( 0.630 -0.193 0.000) 0.659 8.363 ( 0.704 -0.705 0.000) 0.996 8.379 ( -0.734 2.429 0.000) 2.538 8.576 ( 5.669 5.099 0.000) 7.624 8.866 ( -0.181 -2.571 -0.000) 2.578 9.004 ( 0.372 1.935 0.000) 1.971 9.359 ( 4.156 5.220 0.000) 6.672 ======================= Grid point 26 (14/32) ======================= q-point: ( 0.08 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -1.686 0.569 3.167) 3.633 1.085 ( 2.736 3.479 -3.299) 5.520 1.159 ( 2.128 5.308 1.783) 5.990 1.186 ( 4.538 5.178 1.300) 7.007 1.242 ( -0.216 6.567 0.684) 6.606 1.326 ( -6.086 5.233 -5.286) 9.611 1.432 ( 2.215 -3.238 0.343) 3.938 1.459 ( -4.553 -3.759 -1.600) 6.117 1.536 ( -0.457 -4.703 3.221) 5.718 1.590 ( 0.048 -2.681 -1.252) 2.960 1.625 ( -0.882 -1.026 2.686) 3.008 1.682 ( 3.956 -4.037 -0.794) 5.707 1.737 ( 2.570 0.190 0.108) 2.580 1.758 ( 1.545 3.135 -0.849) 3.597 1.834 ( -0.792 -1.743 0.273) 1.934 1.890 ( 0.895 0.576 -3.556) 3.712 1.951 ( 1.476 -1.606 8.735) 9.003 1.989 ( 3.565 -3.355 0.815) 4.963 2.006 ( -4.351 -3.611 -0.424) 5.670 2.088 ( 1.510 1.179 0.063) 1.916 2.099 ( -1.370 1.146 -1.171) 2.136 2.170 ( -0.479 0.261 -10.920) 10.933 2.306 ( 1.478 1.804 3.126) 3.900 2.346 ( -1.399 1.493 1.889) 2.785 2.439 ( 3.095 3.673 3.960) 6.225 2.508 ( -1.702 1.471 1.353) 2.626 2.516 ( 2.158 0.452 0.230) 2.216 2.540 ( -0.302 0.172 -0.325) 0.475 2.562 ( -2.870 0.119 -3.297) 4.373 2.617 ( -1.482 1.453 -5.766) 6.128 2.630 ( 2.423 1.846 6.880) 7.524 2.720 ( -2.763 2.137 -1.138) 3.674 2.741 ( -1.224 -1.385 1.502) 2.382 2.763 ( -0.938 -1.034 1.896) 2.355 2.781 ( -2.233 -2.357 0.127) 3.249 2.833 ( 0.294 -1.695 -4.255) 4.589 3.105 ( 2.488 3.947 5.412) 7.146 3.175 ( -5.420 5.365 -0.787) 7.667 3.197 ( 4.004 -2.637 -2.901) 5.604 3.218 ( -2.297 -1.830 -4.862) 5.680 3.294 ( -4.309 -1.610 2.834) 5.403 3.364 ( 4.502 -2.484 -3.175) 6.043 3.452 ( 0.210 -2.680 4.899) 5.588 3.523 ( 1.825 -1.052 -1.813) 2.779 3.911 ( -1.851 -0.311 3.424) 3.905 3.977 ( 2.460 -0.149 -2.594) 3.579 5.007 ( -0.048 0.330 0.447) 0.558 5.017 ( -0.052 0.494 -0.486) 0.695 8.381 ( -0.796 0.757 0.323) 1.145 8.388 ( 1.162 -0.671 -0.338) 1.384 8.769 ( 0.919 5.138 0.863) 5.291 8.794 ( -1.971 3.167 -1.450) 4.002 9.168 ( -1.162 -0.291 11.569) 11.631 9.413 ( 3.278 1.372 -10.494) 11.080 ======================= Grid point 28 (15/32) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.779 -1.436 -0.000) 1.633 1.124 ( 4.704 5.657 0.000) 7.358 1.129 ( 8.555 5.577 0.000) 10.212 1.162 ( 1.148 0.259 0.000) 1.177 1.251 ( 2.992 1.426 0.000) 3.314 1.397 ( 4.676 -7.048 0.000) 8.458 1.440 ( 0.032 -3.598 -0.000) 3.598 1.476 ( -2.806 -7.670 -0.000) 8.167 1.494 ( -1.281 1.904 -0.000) 2.295 1.591 ( -1.430 4.326 0.000) 4.556 1.602 ( 1.926 -1.285 0.000) 2.315 1.662 ( -5.754 3.245 -0.000) 6.606 1.743 ( -3.138 6.662 0.000) 7.364 1.767 ( 4.738 2.755 0.000) 5.481 1.838 ( -3.173 2.823 -0.000) 4.247 1.860 ( -4.471 -1.141 -0.000) 4.614 1.945 ( -1.221 5.209 0.000) 5.350 1.985 ( -3.245 -4.154 -0.000) 5.271 2.006 ( -2.282 -0.346 -0.000) 2.308 2.097 ( 3.036 1.517 0.000) 3.394 2.114 ( 1.206 -0.996 0.000) 1.565 2.258 ( 2.019 0.049 0.000) 2.019 2.268 ( -0.301 -0.426 -0.000) 0.522 2.357 ( 1.365 0.511 0.000) 1.457 2.416 ( 4.109 1.193 0.000) 4.278 2.478 ( 0.469 1.748 0.000) 1.809 2.500 ( 1.085 -2.366 -0.000) 2.603 2.516 ( -0.586 2.744 0.000) 2.805 2.549 ( -1.441 -1.416 -0.000) 2.021 2.622 ( 0.341 -0.113 0.000) 0.359 2.701 ( 0.506 -1.158 -0.000) 1.264 2.709 ( 3.538 -4.574 0.000) 5.783 2.710 ( -4.070 -4.540 -0.000) 6.098 2.745 ( 0.009 1.267 0.000) 1.267 2.759 ( -2.003 -1.987 -0.000) 2.822 2.956 ( 6.548 -6.421 0.000) 9.171 2.976 ( 0.019 4.217 0.000) 4.217 3.182 ( 5.501 -5.395 0.000) 7.705 3.264 ( -0.243 -2.869 -0.000) 2.879 3.281 ( -6.339 7.261 -0.000) 9.638 3.283 ( -0.045 -3.679 -0.000) 3.680 3.350 ( -1.806 -0.213 -0.000) 1.818 3.408 ( -3.684 2.743 -0.000) 4.594 3.534 ( -0.182 3.294 0.000) 3.299 3.869 ( -0.576 -1.265 -0.000) 1.390 4.005 ( -0.170 2.665 0.000) 2.670 5.002 ( 0.239 -0.085 0.000) 0.254 5.023 ( 0.565 -0.117 0.000) 0.577 8.377 ( 1.489 -0.614 0.000) 1.611 8.392 ( -1.398 1.378 -0.000) 1.963 8.761 ( 5.950 0.611 0.000) 5.981 8.815 ( 1.472 -3.486 -0.000) 3.784 9.032 ( -0.396 1.063 0.000) 1.134 9.528 ( 2.412 3.947 0.000) 4.626 ======================= Grid point 33 (16/32) ======================= q-point: ( 0.08 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 1.742 -5.975 6.750) 9.181 1.002 ( 5.798 -7.375 7.572) 12.055 1.080 ( 2.268 0.876 0.893) 2.590 1.129 ( 4.633 3.648 -3.170) 6.695 1.213 ( -0.827 1.744 -0.572) 2.013 1.263 ( 2.242 5.500 -1.787) 6.202 1.375 ( 0.545 -6.121 -2.998) 6.837 1.430 ( -3.388 -5.320 -5.578) 8.421 1.535 ( 5.535 -7.340 9.362) 13.121 1.620 ( -1.715 -1.797 0.056) 2.484 1.659 ( 0.178 1.684 -0.473) 1.758 1.702 ( -2.673 -0.518 -0.676) 2.805 1.758 ( -2.443 -1.705 -0.681) 3.056 1.850 ( 3.150 -1.354 2.179) 4.062 1.870 ( -0.073 -2.070 2.186) 3.011 1.885 ( -2.446 2.170 5.772) 6.634 1.994 ( -0.116 2.673 -3.093) 4.090 2.021 ( -2.644 4.137 -3.757) 6.182 2.085 ( -2.092 2.766 -0.139) 3.471 2.116 ( -2.027 3.467 1.144) 4.176 2.156 ( -0.099 0.824 10.239) 10.272 2.222 ( -4.701 7.158 0.335) 8.571 2.285 ( 0.040 -2.393 -0.141) 2.398 2.328 ( -0.681 0.754 -3.317) 3.469 2.437 ( 1.872 -1.660 -1.073) 2.722 2.440 ( 4.321 1.888 -1.327) 4.898 2.450 ( 1.559 -1.157 1.130) 2.246 2.508 ( 4.022 0.707 -0.435) 4.107 2.541 ( 1.189 -3.698 0.895) 3.986 2.571 ( -0.127 0.625 -1.246) 1.400 2.606 ( -0.093 -1.511 0.985) 1.806 2.679 ( 0.424 3.742 -3.567) 5.187 2.727 ( 1.464 -0.076 -1.414) 2.036 2.770 ( 0.757 1.097 -0.793) 1.551 2.815 ( -3.624 -2.503 -1.946) 4.815 2.847 ( -0.980 -1.205 -4.016) 4.306 2.959 ( 2.123 -6.766 -2.239) 7.437 3.061 ( 3.679 -1.824 -5.265) 6.677 3.152 ( 0.580 -3.532 -0.680) 3.643 3.198 ( 0.712 -4.685 -1.822) 5.078 3.383 ( -4.001 4.551 3.753) 7.128 3.465 ( -0.230 3.689 2.872) 4.681 3.521 ( -2.031 1.623 -0.553) 2.657 3.610 ( -1.351 2.789 1.786) 3.577 3.885 ( -0.554 0.048 -0.899) 1.058 4.059 ( -1.413 3.819 3.299) 5.241 4.989 ( 0.475 -0.673 -0.231) 0.856 5.012 ( 0.226 0.313 0.153) 0.415 8.343 ( 0.445 -1.310 -1.117) 1.778 8.422 ( -0.331 0.530 1.674) 1.787 8.620 ( 5.932 -5.212 -2.757) 8.364 8.635 ( 3.908 -6.521 1.765) 7.805 9.143 ( 0.408 -0.957 -6.494) 6.576 9.543 ( -3.224 10.253 9.907) 14.618 ======================= Grid point 37 (17/32) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -14.382 -0.000 -0.000) 14.382 0.662 ( -16.184 -0.000 -0.000) 16.184 1.091 ( 4.104 0.000 0.000) 4.104 1.110 ( -24.393 -0.000 -0.000) 24.393 1.278 ( 4.337 0.000 0.000) 4.337 1.341 ( 0.154 0.000 0.000) 0.154 1.362 ( 4.542 0.000 0.000) 4.542 1.413 ( -0.508 -0.000 -0.000) 0.508 1.518 ( -0.292 -0.000 -0.000) 0.292 1.564 ( -4.464 -0.000 -0.000) 4.464 1.577 ( 0.119 0.000 0.000) 0.119 1.713 ( -5.140 -0.000 -0.000) 5.140 1.727 ( 0.361 0.000 0.000) 0.361 1.802 ( -0.713 -0.000 -0.000) 0.713 1.880 ( -4.810 -0.000 -0.000) 4.810 1.917 ( -0.845 -0.000 -0.000) 0.845 1.951 ( -3.052 -0.000 -0.000) 3.052 2.028 ( 3.397 0.000 0.000) 3.397 2.078 ( 7.008 0.000 0.000) 7.008 2.109 ( 2.593 0.000 0.000) 2.593 2.116 ( -2.208 -0.000 -0.000) 2.208 2.188 ( -4.831 -0.000 -0.000) 4.831 2.313 ( 6.106 0.000 0.000) 6.106 2.327 ( 1.610 0.000 0.000) 1.610 2.381 ( 1.950 0.000 0.000) 1.950 2.425 ( -1.812 -0.000 -0.000) 1.812 2.454 ( 0.069 0.000 0.000) 0.069 2.483 ( -3.420 -0.000 -0.000) 3.420 2.600 ( 2.433 0.000 0.000) 2.433 2.630 ( 0.691 0.000 0.000) 0.691 2.652 ( 0.347 0.000 0.000) 0.347 2.718 ( 6.594 0.000 0.000) 6.594 2.756 ( 0.398 0.000 0.000) 0.398 2.800 ( 3.636 0.000 0.000) 3.636 2.876 ( 2.500 0.000 0.000) 2.500 2.969 ( 3.601 0.000 0.000) 3.601 3.027 ( 1.950 0.000 0.000) 1.950 3.071 ( -0.649 -0.000 -0.000) 0.649 3.294 ( -6.573 -0.000 -0.000) 6.573 3.343 ( 4.341 0.000 0.000) 4.341 3.391 ( -8.261 -0.000 -0.000) 8.261 3.393 ( 2.089 0.000 0.000) 2.089 3.438 ( 3.080 0.000 0.000) 3.080 3.455 ( 2.079 0.000 0.000) 2.079 3.920 ( -4.033 -0.000 -0.000) 4.033 3.940 ( 3.004 0.000 0.000) 3.004 4.994 ( -0.427 -0.000 -0.000) 0.427 5.005 ( 0.360 0.000 0.000) 0.360 8.356 ( 1.231 0.000 0.000) 1.231 8.389 ( -2.893 -0.000 -0.000) 2.893 8.517 ( -4.571 -0.000 -0.000) 4.571 8.869 ( 3.198 0.000 0.000) 3.198 9.001 ( -2.426 -0.000 -0.000) 2.426 9.313 ( -5.622 -0.000 -0.000) 5.622 ======================= Grid point 38 (18/32) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -0.000 0.000 18.106) 18.106 0.374 ( -0.000 0.000 18.106) 18.106 0.619 ( -0.000 0.000 29.587) 29.587 1.153 ( 0.000 -0.000 -5.567) 5.567 1.260 ( 0.000 -0.000 -4.463) 4.463 1.260 ( 0.000 -0.000 -4.463) 4.463 1.459 ( -0.000 0.000 0.371) 0.371 1.459 ( -0.000 0.000 0.371) 0.371 1.510 ( 0.000 -0.000 -3.398) 3.398 1.543 ( -0.000 0.000 1.272) 1.272 1.615 ( 0.000 -0.000 -0.925) 0.925 1.644 ( 0.000 -0.000 -0.482) 0.482 1.644 ( 0.000 -0.000 -0.482) 0.482 1.726 ( -0.000 0.000 2.338) 2.338 1.781 ( -0.000 0.000 0.949) 0.949 1.928 ( -0.000 0.000 2.754) 2.754 2.003 ( -0.000 0.000 6.464) 6.464 2.098 ( -0.000 0.000 2.819) 2.819 2.098 ( -0.000 0.000 2.819) 2.819 2.164 ( 0.000 -0.000 -1.687) 1.687 2.237 ( 0.000 -0.000 -0.516) 0.516 2.289 ( -0.000 0.000 2.444) 2.444 2.289 ( -0.000 0.000 2.444) 2.444 2.393 ( 0.000 -0.000 -1.747) 1.747 2.396 ( 0.000 -0.000 -1.113) 1.113 2.396 ( 0.000 -0.000 -1.113) 1.113 2.426 ( -0.000 0.000 0.137) 0.137 2.426 ( -0.000 0.000 0.137) 0.137 2.584 ( 0.000 -0.000 -0.146) 0.146 2.624 ( 0.000 -0.000 -1.771) 1.771 2.624 ( 0.000 -0.000 -1.771) 1.771 2.741 ( -0.000 0.000 1.218) 1.218 2.741 ( -0.000 0.000 1.218) 1.218 2.872 ( 0.000 -0.000 -5.511) 5.511 2.872 ( 0.000 -0.000 -5.511) 5.511 2.879 ( 0.000 -0.000 -0.616) 0.616 3.057 ( 0.000 -0.000 -2.565) 2.565 3.057 ( 0.000 -0.000 -2.565) 2.565 3.080 ( 0.000 -0.000 -9.454) 9.454 3.171 ( 0.000 -0.000 -7.663) 7.663 3.468 ( -0.000 0.000 3.056) 3.056 3.468 ( -0.000 0.000 3.056) 3.056 3.556 ( -0.000 0.000 2.000) 2.000 3.640 ( 0.000 -0.000 -0.455) 0.455 3.915 ( -0.000 0.000 4.005) 4.005 4.064 ( -0.000 0.000 4.814) 4.814 4.980 ( 0.000 -0.000 -0.396) 0.396 5.013 ( -0.000 0.000 0.295) 0.295 8.312 ( -0.000 0.000 0.187) 0.187 8.312 ( -0.000 0.000 0.187) 0.187 8.396 ( -0.000 0.000 0.858) 0.858 8.396 ( -0.000 0.000 0.858) 0.858 9.183 ( 0.000 -0.000 -2.669) 2.669 9.969 ( -0.000 0.000 2.479) 2.479 ======================= Grid point 39 (19/32) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 6.683 0.000 6.689) 9.455 0.917 ( 7.900 0.000 11.895) 14.279 1.055 ( -7.096 -0.000 -4.871) 8.607 1.084 ( 0.880 0.000 -0.035) 0.880 1.232 ( -7.020 -0.000 -3.116) 7.681 1.240 ( -1.416 0.000 1.437) 2.018 1.357 ( 5.190 -0.000 -4.864) 7.113 1.472 ( 9.225 0.000 10.218) 13.767 1.484 ( 6.759 -0.000 -7.045) 9.763 1.636 ( 1.582 0.000 2.050) 2.590 1.645 ( 1.730 -0.000 -1.403) 2.228 1.764 ( -0.345 0.000 3.618) 3.635 1.785 ( 2.912 0.000 0.198) 2.918 1.787 ( 2.095 0.000 0.046) 2.096 1.868 ( 2.589 0.000 -0.114) 2.591 1.909 ( -2.535 0.000 5.205) 5.789 1.996 ( -0.697 -0.000 -4.332) 4.388 2.060 ( -6.765 -0.000 0.312) 6.772 2.084 ( -4.406 -0.000 -1.135) 4.550 2.155 ( -1.427 0.000 9.726) 9.831 2.156 ( -5.785 -0.000 1.811) 6.062 2.276 ( -6.951 -0.000 0.691) 6.985 2.296 ( 1.898 0.000 -1.110) 2.199 2.329 ( 1.051 -0.000 -2.822) 3.012 2.391 ( -0.728 -0.000 -1.018) 1.251 2.417 ( 1.523 0.000 -0.982) 1.812 2.422 ( 0.749 0.000 1.017) 1.263 2.469 ( 0.395 0.000 0.052) 0.398 2.534 ( 1.486 0.000 0.828) 1.701 2.587 ( -1.954 -0.000 -2.310) 3.026 2.620 ( -0.328 -0.000 -0.978) 1.031 2.623 ( -0.989 -0.000 -1.771) 2.028 2.737 ( -0.631 -0.000 -0.137) 0.646 2.746 ( -0.140 -0.000 -0.092) 0.167 2.843 ( 3.380 0.000 -2.151) 4.007 2.864 ( 1.352 -0.000 -5.658) 5.817 2.962 ( 2.368 -0.000 -6.035) 6.483 3.014 ( 4.112 0.000 -1.028) 4.238 3.144 ( 6.377 0.000 -2.032) 6.693 3.192 ( 4.008 -0.000 -3.106) 5.071 3.432 ( -3.994 0.000 3.415) 5.255 3.456 ( -4.226 0.000 3.423) 5.438 3.541 ( -1.578 -0.000 -0.097) 1.581 3.622 ( -2.319 -0.000 1.546) 2.787 3.893 ( -0.910 -0.000 -0.277) 0.951 4.073 ( -4.319 0.000 3.546) 5.588 4.984 ( 0.649 0.000 -0.222) 0.686 5.010 ( -0.485 -0.000 0.192) 0.522 8.342 ( 1.118 -0.000 -1.618) 1.967 8.423 ( -0.100 0.000 1.826) 1.828 8.555 ( 5.899 0.000 -3.291) 6.755 8.597 ( 6.995 0.000 2.742) 7.513 9.139 ( 1.084 -0.000 -5.514) 5.620 9.577 ( -13.755 -0.000 9.129) 16.509 ======================= Grid point 44 (20/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 9.995 9.995 0.259) 14.138 1.014 ( 4.564 4.564 2.598) 6.958 1.061 ( 3.279 3.279 4.194) 6.252 1.182 ( -2.001 -2.001 -1.690) 3.296 1.260 ( 1.270 1.270 2.356) 2.963 1.376 ( 1.984 1.984 -2.227) 3.582 1.403 ( -0.046 -0.046 -6.325) 6.326 1.475 ( -1.610 -1.610 -2.113) 3.107 1.494 ( 7.151 7.151 4.903) 11.239 1.597 ( -1.760 -1.760 0.432) 2.526 1.655 ( 1.051 1.051 -1.708) 2.264 1.687 ( 1.502 1.502 3.938) 4.475 1.692 ( -4.810 -4.810 3.797) 7.791 1.731 ( -0.596 -0.596 0.867) 1.209 1.850 ( 1.511 1.511 -0.828) 2.292 1.878 ( -2.638 -2.638 -2.756) 4.638 1.933 ( 0.338 0.338 10.329) 10.340 1.991 ( -3.177 -3.177 -2.408) 5.098 2.051 ( 1.697 1.697 0.292) 2.418 2.106 ( -2.998 -2.998 1.188) 4.404 2.112 ( -1.454 -1.454 -0.179) 2.064 2.176 ( -0.180 -0.180 -9.956) 9.960 2.273 ( 1.377 1.377 2.014) 2.802 2.351 ( 0.708 0.708 3.839) 3.968 2.399 ( 1.028 1.028 0.856) 1.687 2.481 ( 1.378 1.378 -0.011) 1.949 2.510 ( 1.579 1.579 2.198) 3.133 2.563 ( 1.459 1.459 2.875) 3.539 2.588 ( -1.890 -1.890 -1.311) 2.978 2.593 ( 1.033 1.033 -0.056) 1.462 2.640 ( -0.572 -0.572 -6.630) 6.680 2.717 ( 1.034 1.034 -0.298) 1.492 2.760 ( -0.296 -0.296 0.318) 0.525 2.809 ( -2.253 -2.253 -1.345) 3.459 2.815 ( 0.238 0.238 -4.108) 4.122 2.853 ( -4.174 -4.174 0.167) 5.906 3.046 ( 4.510 4.510 0.296) 6.385 3.136 ( -0.435 -0.435 -0.728) 0.953 3.223 ( 1.938 1.938 -0.062) 2.741 3.278 ( -2.362 -2.362 -5.479) 6.417 3.300 ( 0.102 0.102 -4.674) 4.676 3.365 ( -2.743 -2.743 3.857) 5.471 3.463 ( -1.252 -1.252 4.408) 4.751 3.518 ( -1.189 -1.189 1.869) 2.515 3.931 ( 1.231 1.231 -0.995) 2.005 3.952 ( -1.324 -1.324 2.792) 3.362 5.002 ( 0.437 0.437 0.133) 0.632 5.017 ( 0.161 0.161 -0.334) 0.404 8.370 ( 0.650 0.650 -0.423) 1.012 8.388 ( 0.017 0.017 0.945) 0.945 8.703 ( 5.569 5.569 0.843) 7.921 8.787 ( 2.594 2.594 -3.718) 5.223 9.202 ( -2.530 -2.530 13.645) 14.107 9.352 ( 3.231 3.231 -8.302) 9.477 ======================= Grid point 46 (21/32) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 10.462 9.187 0.000) 13.923 0.982 ( 2.259 4.748 0.000) 5.258 1.019 ( 2.310 4.467 0.000) 5.029 1.175 ( -1.202 -4.483 -0.000) 4.641 1.244 ( -1.657 -1.088 -0.000) 1.982 1.308 ( 4.172 -6.227 0.000) 7.496 1.409 ( 3.420 -5.429 0.000) 6.416 1.484 ( 0.052 4.424 0.000) 4.424 1.529 ( -1.983 3.001 -0.000) 3.597 1.612 ( -2.077 -0.026 -0.000) 2.077 1.663 ( -5.030 0.201 -0.000) 5.034 1.664 ( 4.454 2.021 0.000) 4.891 1.765 ( -3.627 2.479 -0.000) 4.393 1.780 ( -0.606 6.025 0.000) 6.056 1.895 ( -2.636 2.134 -0.000) 3.391 1.942 ( -3.689 -0.865 -0.000) 3.789 1.983 ( -1.296 1.672 -0.000) 2.116 2.015 ( 2.233 4.848 0.000) 5.337 2.051 ( 0.152 3.143 0.000) 3.147 2.054 ( -3.878 -5.206 -0.000) 6.492 2.091 ( 0.763 -0.862 0.000) 1.151 2.232 ( 0.543 0.085 0.000) 0.550 2.278 ( -0.501 0.265 -0.000) 0.567 2.320 ( 2.381 0.684 0.000) 2.477 2.365 ( 1.207 -1.110 0.000) 1.640 2.467 ( 0.992 1.516 0.000) 1.811 2.468 ( 2.169 -2.246 0.000) 3.123 2.517 ( -0.003 4.323 0.000) 4.323 2.565 ( -0.728 -2.561 -0.000) 2.663 2.619 ( 0.122 -1.887 -0.000) 1.891 2.624 ( 4.550 -3.797 0.000) 5.927 2.673 ( 2.594 -2.600 0.000) 3.673 2.727 ( -0.466 -2.289 -0.000) 2.336 2.754 ( -0.667 0.294 -0.000) 0.729 2.856 ( -4.298 -3.656 -0.000) 5.643 2.860 ( 3.126 -3.718 0.000) 4.858 2.972 ( 0.247 -0.293 0.000) 0.383 3.099 ( 2.916 -3.865 0.000) 4.842 3.261 ( 0.749 -4.693 -0.000) 4.752 3.274 ( 0.530 -7.247 -0.000) 7.267 3.379 ( -3.750 6.738 -0.000) 7.711 3.394 ( -2.295 0.812 -0.000) 2.434 3.459 ( -1.766 2.291 -0.000) 2.892 3.539 ( -0.268 6.071 0.000) 6.077 3.881 ( -0.602 -1.931 -0.000) 2.022 4.010 ( -0.346 4.766 0.000) 4.779 4.997 ( 0.213 -0.296 0.000) 0.364 5.010 ( 0.684 0.081 0.000) 0.689 8.348 ( 1.311 -0.929 0.000) 1.606 8.420 ( -1.267 1.712 -0.000) 2.130 8.635 ( 6.229 0.644 0.000) 6.262 8.787 ( 1.160 -5.843 -0.000) 5.957 9.041 ( -0.396 1.825 0.000) 1.867 9.478 ( 2.441 7.679 0.000) 8.058 ======================= Grid point 47 (22/32) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.000 -0.000 4.058) 4.058 1.101 ( -0.000 -0.000 -3.602) 3.602 1.236 ( -0.000 -0.000 3.707) 3.707 1.267 ( 0.000 0.000 4.923) 4.923 1.348 ( -0.000 -0.000 -7.047) 7.047 1.390 ( -0.000 -0.000 -6.524) 6.524 1.393 ( 0.000 0.000 1.429) 1.429 1.416 ( -0.000 -0.000 6.301) 6.301 1.428 ( 0.000 0.000 -1.788) 1.788 1.557 ( -0.000 -0.000 -5.838) 5.838 1.603 ( -0.000 -0.000 1.184) 1.184 1.625 ( -0.000 -0.000 -0.834) 0.834 1.758 ( -0.000 -0.000 3.572) 3.572 1.806 ( -0.000 -0.000 -1.616) 1.616 1.819 ( -0.000 -0.000 3.170) 3.170 1.917 ( -0.000 -0.000 -4.866) 4.866 1.937 ( -0.000 -0.000 10.451) 10.451 1.939 ( -0.000 -0.000 0.256) 0.256 1.945 ( -0.000 -0.000 -0.244) 0.244 2.102 ( -0.000 -0.000 -0.453) 0.453 2.113 ( -0.000 -0.000 -0.986) 0.986 2.171 ( -0.000 -0.000 -11.961) 11.961 2.332 ( -0.000 -0.000 3.529) 3.529 2.366 ( -0.000 -0.000 3.381) 3.381 2.500 ( 0.000 0.000 2.659) 2.659 2.509 ( -0.000 -0.000 0.373) 0.373 2.518 ( -0.000 -0.000 -0.373) 0.373 2.522 ( -0.000 -0.000 2.295) 2.295 2.577 ( -0.000 -0.000 -2.126) 2.126 2.631 ( -0.000 -0.000 -6.290) 6.290 2.653 ( -0.000 -0.000 8.032) 8.032 2.679 ( -0.000 -0.000 5.011) 5.011 2.753 ( -0.000 -0.000 0.033) 0.033 2.753 ( -0.000 -0.000 0.516) 0.516 2.773 ( -0.000 -0.000 -2.020) 2.020 2.817 ( -0.000 -0.000 -8.176) 8.176 3.134 ( -0.000 -0.000 -0.871) 0.871 3.194 ( 0.000 0.000 7.226) 7.226 3.202 ( -0.000 -0.000 -5.814) 5.814 3.259 ( -0.000 -0.000 0.120) 0.120 3.261 ( -0.000 -0.000 -0.120) 0.120 3.307 ( -0.000 -0.000 -3.825) 3.825 3.425 ( -0.000 -0.000 5.631) 5.631 3.512 ( -0.000 -0.000 -2.602) 2.602 3.908 ( -0.000 -0.000 3.596) 3.596 3.976 ( -0.000 -0.000 -2.613) 2.613 5.010 ( -0.000 -0.000 0.523) 0.523 5.022 ( -0.000 -0.000 -0.548) 0.548 8.381 ( -0.000 -0.000 0.340) 0.340 8.389 ( -0.000 -0.000 -0.340) 0.340 8.822 ( -0.000 -0.000 0.101) 0.101 8.827 ( -0.000 -0.000 -0.313) 0.313 9.165 ( -0.000 -0.000 12.074) 12.074 9.427 ( -0.000 -0.000 -11.409) 11.409 ======================= Grid point 50 (23/32) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.130 -0.130 0.000) 0.183 1.106 ( 1.654 -1.654 0.000) 2.339 1.177 ( 0.839 -0.839 0.000) 1.186 1.245 ( -1.654 1.654 -0.000) 2.340 1.257 ( 6.572 -6.572 0.000) 9.294 1.297 ( 3.367 -3.367 0.000) 4.762 1.303 ( 1.911 -1.911 0.000) 2.703 1.368 ( 3.956 -3.956 0.000) 5.594 1.553 ( -3.504 3.504 -0.000) 4.955 1.587 ( -1.050 1.050 -0.000) 1.485 1.654 ( -1.785 1.785 -0.000) 2.524 1.691 ( -1.767 1.767 -0.000) 2.499 1.775 ( 3.437 -3.437 0.000) 4.861 1.887 ( -6.997 6.997 -0.000) 9.895 1.889 ( -1.694 1.694 -0.000) 2.396 1.895 ( -2.699 2.699 -0.000) 3.817 1.932 ( -1.590 1.590 -0.000) 2.249 1.958 ( 0.949 -0.949 0.000) 1.342 2.068 ( 2.482 -2.482 0.000) 3.510 2.091 ( -4.223 4.223 -0.000) 5.972 2.128 ( -2.585 2.585 -0.000) 3.655 2.255 ( 0.647 -0.647 0.000) 0.915 2.257 ( 0.011 -0.011 0.000) 0.016 2.355 ( 0.749 -0.749 0.000) 1.060 2.448 ( 0.638 -0.638 0.000) 0.902 2.460 ( 1.908 -1.908 0.000) 2.698 2.468 ( 0.507 -0.507 0.000) 0.716 2.546 ( -0.535 0.535 -0.000) 0.757 2.568 ( -2.032 2.032 -0.000) 2.874 2.595 ( 3.061 -3.061 0.000) 4.330 2.634 ( 3.136 -3.136 0.000) 4.434 2.674 ( 1.576 -1.576 0.000) 2.228 2.689 ( -2.485 2.485 -0.000) 3.515 2.720 ( 1.640 -1.640 0.000) 2.320 2.763 ( -0.605 0.605 -0.000) 0.856 2.854 ( 4.085 -4.085 0.000) 5.777 3.012 ( 0.405 -0.405 0.000) 0.572 3.054 ( 7.076 -7.076 0.000) 10.007 3.207 ( 3.775 -3.775 0.000) 5.338 3.219 ( 2.100 -2.100 0.000) 2.970 3.380 ( -2.966 2.966 -0.000) 4.195 3.407 ( -5.787 5.787 -0.000) 8.184 3.467 ( -2.861 2.861 -0.000) 4.046 3.590 ( -2.507 2.507 -0.000) 3.545 3.859 ( -0.321 0.321 -0.000) 0.454 4.054 ( -2.537 2.537 -0.000) 3.588 4.996 ( 0.497 -0.497 0.000) 0.702 5.019 ( 0.242 -0.242 0.000) 0.342 8.356 ( 1.499 -1.499 0.000) 2.120 8.420 ( -1.485 1.485 -0.000) 2.100 8.712 ( 5.417 -5.417 0.000) 7.661 8.735 ( 4.731 -4.731 0.000) 6.691 9.053 ( -1.049 1.049 -0.000) 1.484 9.594 ( -3.164 3.164 -0.000) 4.475 ======================= Grid point 56 (24/32) ======================= q-point: ( 0.17 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 3.397 -3.397 12.268) 13.175 0.866 ( 6.495 -6.495 11.388) 14.631 1.062 ( 0.997 -0.997 -1.564) 2.105 1.197 ( -0.164 0.164 -3.366) 3.374 1.220 ( 1.373 -1.373 -1.950) 2.752 1.274 ( -0.847 0.847 -0.231) 1.220 1.350 ( 1.559 -1.559 -8.190) 8.482 1.363 ( 8.160 -8.160 14.534) 18.558 1.379 ( -1.997 1.997 -4.098) 4.977 1.606 ( 0.042 -0.042 -0.326) 0.332 1.651 ( 2.856 -2.856 -1.342) 4.256 1.701 ( -0.958 0.958 3.792) 4.027 1.745 ( -0.550 0.550 -0.770) 1.095 1.799 ( 3.247 -3.247 4.186) 6.214 1.834 ( 1.258 -1.258 0.944) 2.014 1.935 ( -2.623 2.623 5.773) 6.862 1.998 ( -1.083 1.083 -9.088) 9.216 2.129 ( -2.814 2.814 0.031) 3.980 2.158 ( -3.427 3.427 3.000) 5.700 2.173 ( -0.937 0.937 9.955) 10.043 2.206 ( -4.260 4.260 -0.131) 6.025 2.234 ( -0.315 0.315 2.854) 2.889 2.314 ( 1.562 -1.562 -2.935) 3.673 2.346 ( -4.434 4.434 0.170) 6.273 2.397 ( 1.555 -1.555 1.659) 2.755 2.413 ( 1.163 -1.163 -1.403) 2.162 2.440 ( 3.605 -3.605 1.867) 5.429 2.500 ( 2.128 -2.128 -0.660) 3.081 2.517 ( -1.115 1.115 -3.133) 3.508 2.592 ( -0.308 0.308 -2.110) 2.154 2.594 ( -0.737 0.737 -0.189) 1.059 2.715 ( -0.919 0.919 -1.185) 1.759 2.750 ( 0.592 -0.592 -6.019) 6.077 2.768 ( 0.142 -0.142 -0.167) 0.261 2.811 ( -1.159 1.159 -3.844) 4.179 2.830 ( 3.631 -3.631 -0.756) 5.191 2.857 ( -1.975 1.975 -5.291) 5.983 3.003 ( 3.996 -3.996 -7.204) 9.156 3.109 ( 3.763 -3.763 -0.734) 5.372 3.118 ( 1.703 -1.703 -3.996) 4.665 3.457 ( -3.245 3.245 3.579) 5.820 3.509 ( -1.053 1.053 2.554) 2.957 3.557 ( -1.864 1.864 0.921) 2.792 3.634 ( -0.167 0.167 0.402) 0.466 3.918 ( -2.653 2.653 1.867) 4.190 4.117 ( -2.166 2.166 3.669) 4.780 4.978 ( 0.417 -0.417 -0.297) 0.660 5.016 ( -0.124 0.124 0.215) 0.277 8.324 ( 0.545 -0.545 -0.496) 0.917 8.424 ( 0.196 -0.196 1.493) 1.518 8.493 ( 7.258 -7.258 -2.533) 10.572 8.518 ( 4.990 -4.990 1.267) 7.170 9.131 ( 0.437 -0.437 -4.115) 4.161 9.748 ( -10.396 10.396 8.665) 17.066 ======================= Grid point 57 (25/32) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -11.618 -0.000 -0.000) 11.618 0.937 ( -12.806 -0.000 -0.000) 12.806 1.020 ( 3.310 0.000 0.000) 3.310 1.189 ( 5.017 0.000 0.000) 5.017 1.265 ( 5.259 0.000 0.000) 5.259 1.280 ( 1.886 0.000 0.000) 1.886 1.355 ( 4.827 0.000 0.000) 4.827 1.488 ( -7.074 -0.000 -0.000) 7.074 1.550 ( -3.163 -0.000 -0.000) 3.163 1.617 ( -1.078 -0.000 -0.000) 1.078 1.635 ( -1.782 -0.000 -0.000) 1.782 1.744 ( -4.116 -0.000 -0.000) 4.116 1.759 ( 1.403 0.000 0.000) 1.403 1.800 ( -2.620 -0.000 -0.000) 2.620 1.943 ( -2.894 -0.000 -0.000) 2.894 1.959 ( -3.074 -0.000 -0.000) 3.074 1.980 ( 0.348 0.000 0.000) 0.348 1.982 ( 3.260 0.000 0.000) 3.260 2.068 ( -6.523 -0.000 -0.000) 6.523 2.087 ( -2.906 -0.000 -0.000) 2.906 2.102 ( 6.538 0.000 0.000) 6.538 2.231 ( -0.156 -0.000 -0.000) 0.156 2.271 ( -3.826 -0.000 -0.000) 3.826 2.299 ( 1.488 0.000 0.000) 1.488 2.358 ( 0.403 0.000 0.000) 0.403 2.442 ( 1.195 0.000 0.000) 1.195 2.449 ( -0.899 -0.000 -0.000) 0.899 2.535 ( -1.994 -0.000 -0.000) 1.994 2.561 ( 1.273 0.000 0.000) 1.273 2.580 ( 7.363 0.000 0.000) 7.363 2.622 ( 0.543 0.000 0.000) 0.543 2.629 ( 2.020 0.000 0.000) 2.020 2.736 ( 1.141 0.000 0.000) 1.141 2.759 ( 0.724 0.000 0.000) 0.724 2.836 ( 1.937 0.000 0.000) 1.937 2.887 ( 5.334 0.000 0.000) 5.334 2.976 ( 3.437 0.000 0.000) 3.437 3.073 ( 1.575 0.000 0.000) 1.575 3.248 ( 5.331 0.000 0.000) 5.331 3.270 ( 7.993 0.000 0.000) 7.993 3.414 ( -6.155 -0.000 -0.000) 6.155 3.418 ( -1.325 -0.000 -0.000) 1.325 3.475 ( -1.902 -0.000 -0.000) 1.902 3.542 ( -7.288 -0.000 -0.000) 7.288 3.888 ( 2.071 0.000 0.000) 2.071 4.014 ( -5.566 -0.000 -0.000) 5.566 4.995 ( 0.641 0.000 0.000) 0.641 5.002 ( -0.503 -0.000 -0.000) 0.503 8.335 ( 0.937 0.000 0.000) 0.937 8.432 ( -1.482 -0.000 -0.000) 1.482 8.570 ( -0.438 -0.000 -0.000) 0.438 8.777 ( 6.686 0.000 0.000) 6.686 9.045 ( -2.098 -0.000 -0.000) 2.098 9.453 ( -9.495 -0.000 -0.000) 9.495 ======================= Grid point 59 (26/32) ======================= q-point: ( 0.25 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 5.741 0.000 14.973) 16.036 0.785 ( 5.395 0.000 13.040) 14.112 1.054 ( 1.272 -0.000 -2.959) 3.221 1.155 ( -3.526 -0.000 -3.304) 4.832 1.245 ( 5.493 0.000 -2.465) 6.021 1.257 ( 6.108 0.000 17.943) 18.955 1.302 ( 0.158 -0.000 -3.479) 3.483 1.333 ( -1.645 -0.000 -6.845) 7.040 1.410 ( 0.253 -0.000 -6.933) 6.937 1.606 ( 1.271 0.000 -0.012) 1.271 1.610 ( 2.334 0.000 0.336) 2.358 1.736 ( 1.621 0.000 4.593) 4.871 1.741 ( 1.963 0.000 3.549) 4.056 1.756 ( 0.807 0.000 1.144) 1.400 1.822 ( 2.174 0.000 0.689) 2.280 1.967 ( -3.396 0.000 4.966) 6.016 2.014 ( -2.773 -0.000 -9.141) 9.553 2.158 ( -2.815 -0.000 1.494) 3.187 2.174 ( -1.356 0.000 2.816) 3.126 2.180 ( -1.094 0.000 10.502) 10.559 2.224 ( 2.948 0.000 -0.257) 2.959 2.278 ( -4.462 -0.000 -0.232) 4.469 2.317 ( -3.505 -0.000 0.632) 3.562 2.339 ( 0.156 0.000 0.664) 0.682 2.389 ( 1.397 0.000 -0.895) 1.659 2.400 ( 1.906 0.000 -0.248) 1.922 2.437 ( -1.006 -0.000 0.691) 1.220 2.455 ( 1.308 0.000 -0.345) 1.353 2.537 ( -1.966 -0.000 -1.102) 2.254 2.591 ( 0.333 -0.000 -1.325) 1.366 2.614 ( 1.280 -0.000 -1.446) 1.931 2.685 ( -4.577 -0.000 -5.999) 7.545 2.749 ( -0.349 -0.000 -0.322) 0.475 2.750 ( -0.843 -0.000 -0.190) 0.864 2.816 ( 3.562 -0.000 -4.603) 5.821 2.832 ( -1.863 -0.000 -2.521) 3.135 2.910 ( 3.595 -0.000 -9.122) 9.805 2.956 ( 0.503 -0.000 -3.143) 3.183 3.041 ( 4.223 0.000 -1.683) 4.546 3.112 ( 5.025 -0.000 -4.584) 6.802 3.496 ( -2.773 0.000 3.116) 4.171 3.511 ( -1.741 0.000 2.621) 3.146 3.576 ( -1.851 -0.000 1.279) 2.250 3.633 ( 0.565 0.000 -0.293) 0.637 3.949 ( -3.922 -0.000 2.688) 4.754 4.137 ( -2.409 0.000 3.813) 4.510 4.974 ( 0.371 -0.000 -0.336) 0.501 5.017 ( -0.313 0.000 0.294) 0.429 8.324 ( 0.744 0.000 -0.401) 0.846 8.409 ( 8.256 0.000 -1.638) 8.417 8.419 ( 0.399 0.000 1.208) 1.272 8.471 ( 5.576 0.000 1.301) 5.726 9.127 ( 0.389 -0.000 -3.324) 3.346 9.861 ( -14.810 -0.000 6.625) 16.224 ======================= Grid point 69 (27/32) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -0.539 -0.624 -0.000) 0.825 1.080 ( 7.308 6.624 0.000) 9.863 1.091 ( 0.033 -3.770 -0.000) 3.770 1.132 ( 5.227 -2.220 0.000) 5.679 1.216 ( 0.377 -1.547 -0.000) 1.592 1.250 ( 1.156 3.598 0.000) 3.779 1.302 ( 3.045 -5.764 -0.000) 6.519 1.372 ( -3.292 -9.635 -0.000) 10.182 1.605 ( -1.525 3.947 0.000) 4.231 1.612 ( -1.115 -0.304 -0.000) 1.156 1.668 ( 5.080 -0.981 0.000) 5.174 1.710 ( -4.518 2.056 -0.000) 4.963 1.750 ( -3.235 -2.337 -0.000) 3.991 1.887 ( 3.367 1.075 0.000) 3.534 1.904 ( 3.558 -5.409 0.000) 6.474 1.920 ( -1.991 -6.404 -0.000) 6.706 1.979 ( -2.370 4.917 0.000) 5.458 2.004 ( -3.787 4.984 -0.000) 6.259 2.073 ( -0.663 3.658 0.000) 3.717 2.136 ( -4.140 5.644 -0.000) 6.999 2.219 ( -4.546 9.437 0.000) 10.475 2.244 ( 0.155 -0.939 -0.000) 0.952 2.270 ( -0.812 0.642 -0.000) 1.035 2.332 ( 1.305 0.148 0.000) 1.314 2.384 ( 2.770 3.518 0.000) 4.477 2.427 ( 1.524 -2.133 0.000) 2.622 2.482 ( 0.842 0.095 0.000) 0.848 2.508 ( 4.486 -4.366 0.000) 6.260 2.548 ( 1.743 -3.300 -0.000) 3.732 2.571 ( -1.172 -1.699 -0.000) 2.064 2.617 ( 2.085 5.265 0.000) 5.663 2.644 ( 1.828 -0.869 0.000) 2.024 2.687 ( -2.107 -1.942 -0.000) 2.866 2.766 ( 0.269 0.809 0.000) 0.853 2.783 ( -2.839 -3.740 -0.000) 4.695 2.806 ( 1.098 -2.291 -0.000) 2.541 2.922 ( 4.281 -4.678 0.000) 6.341 3.010 ( 0.791 -5.146 -0.000) 5.207 3.150 ( 2.214 -5.398 -0.000) 5.834 3.181 ( 1.996 -4.072 -0.000) 4.535 3.440 ( -2.930 3.374 -0.000) 4.469 3.490 ( -3.013 4.979 -0.000) 5.820 3.505 ( -1.092 2.259 0.000) 2.509 3.623 ( -1.015 2.346 0.000) 2.556 3.878 ( -1.298 1.999 -0.000) 2.384 4.095 ( -1.679 4.091 0.000) 4.422 4.986 ( 0.445 -0.697 0.000) 0.827 5.014 ( 0.221 0.295 0.000) 0.369 8.330 ( 0.950 -0.875 0.000) 1.291 8.440 ( -0.536 0.516 -0.000) 0.744 8.591 ( 6.344 -5.209 0.000) 8.208 8.658 ( 3.015 -7.527 -0.000) 8.108 9.069 ( -0.652 1.192 0.000) 1.359 9.647 ( -2.334 10.158 0.000) 10.422 ======================= Grid point 77 (28/32) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 1.275 0.000 0.000) 1.275 1.002 ( -8.125 -0.000 -0.000) 8.125 1.074 ( 0.803 0.000 0.000) 0.803 1.097 ( 4.728 0.000 0.000) 4.728 1.224 ( 3.628 0.000 0.000) 3.628 1.236 ( -4.914 -0.000 -0.000) 4.914 1.264 ( 4.782 0.000 0.000) 4.782 1.407 ( 9.509 0.000 0.000) 9.509 1.588 ( 2.499 0.000 0.000) 2.499 1.623 ( 1.480 0.000 0.000) 1.480 1.648 ( -5.380 -0.000 -0.000) 5.380 1.783 ( 2.823 0.000 0.000) 2.823 1.803 ( 0.403 0.000 0.000) 0.403 1.805 ( -1.788 -0.000 -0.000) 1.788 1.861 ( 6.636 0.000 0.000) 6.636 1.944 ( 8.062 0.000 0.000) 8.062 2.003 ( -2.038 -0.000 -0.000) 2.038 2.043 ( -5.641 -0.000 -0.000) 5.641 2.076 ( -10.164 -0.000 -0.000) 10.164 2.190 ( -7.163 -0.000 -0.000) 7.163 2.253 ( -0.158 -0.000 -0.000) 0.158 2.257 ( -11.355 -0.000 -0.000) 11.355 2.264 ( 2.455 0.000 0.000) 2.455 2.326 ( -1.972 -0.000 -0.000) 1.972 2.367 ( -1.133 -0.000 -0.000) 1.133 2.411 ( 1.957 0.000 0.000) 1.957 2.454 ( 5.438 0.000 0.000) 5.438 2.460 ( -0.244 -0.000 -0.000) 0.244 2.553 ( 0.144 0.000 0.000) 0.144 2.567 ( -2.060 -0.000 -0.000) 2.060 2.594 ( 1.380 0.000 0.000) 1.380 2.614 ( 0.657 0.000 0.000) 0.657 2.728 ( -0.390 -0.000 -0.000) 0.390 2.761 ( -0.562 -0.000 -0.000) 0.562 2.775 ( 5.807 0.000 0.000) 5.807 2.800 ( 1.838 0.000 0.000) 1.838 2.905 ( 4.071 0.000 0.000) 4.071 3.001 ( 5.407 0.000 0.000) 5.407 3.130 ( 6.642 0.000 0.000) 6.642 3.157 ( 4.540 0.000 0.000) 4.540 3.471 ( -3.559 -0.000 -0.000) 3.559 3.512 ( -1.887 -0.000 -0.000) 1.887 3.518 ( -4.775 -0.000 -0.000) 4.775 3.632 ( -1.664 -0.000 -0.000) 1.664 3.892 ( -3.169 -0.000 -0.000) 3.169 4.111 ( -4.578 -0.000 -0.000) 4.578 4.982 ( 0.721 0.000 0.000) 0.721 5.012 ( -0.527 -0.000 -0.000) 0.527 8.323 ( 0.405 0.000 0.000) 0.405 8.443 ( 0.169 0.000 0.000) 0.169 8.522 ( 5.423 0.000 0.000) 5.423 8.630 ( 8.520 0.000 0.000) 8.520 9.075 ( -1.172 -0.000 -0.000) 1.172 9.671 ( -13.563 -0.000 -0.000) 13.563 ======================= Grid point 80 (29/32) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -0.000 0.000 16.349) 16.349 0.726 ( -0.000 0.000 16.349) 16.349 1.043 ( 0.000 -0.000 -4.414) 4.414 1.173 ( -0.000 0.000 23.963) 23.963 1.187 ( 0.000 -0.000 -2.581) 2.581 1.187 ( 0.000 -0.000 -2.581) 2.581 1.331 ( 0.000 -0.000 -10.572) 10.572 1.331 ( 0.000 -0.000 -10.572) 10.572 1.424 ( 0.000 -0.000 -4.197) 4.197 1.579 ( -0.000 0.000 2.557) 2.557 1.597 ( 0.000 -0.000 -0.756) 0.756 1.723 ( -0.000 0.000 5.694) 5.694 1.723 ( -0.000 0.000 5.694) 5.694 1.748 ( -0.000 0.000 0.070) 0.070 1.800 ( -0.000 0.000 0.781) 0.781 2.012 ( -0.000 0.000 4.618) 4.618 2.058 ( 0.000 -0.000 -9.562) 9.562 2.158 ( -0.000 0.000 2.266) 2.266 2.158 ( -0.000 0.000 2.266) 2.266 2.191 ( -0.000 0.000 11.130) 11.130 2.219 ( 0.000 -0.000 -1.319) 1.319 2.334 ( -0.000 0.000 1.408) 1.408 2.334 ( -0.000 0.000 1.408) 1.408 2.367 ( 0.000 -0.000 -0.426) 0.426 2.373 ( 0.000 -0.000 -0.611) 0.611 2.373 ( 0.000 -0.000 -0.611) 0.611 2.429 ( -0.000 0.000 0.257) 0.257 2.429 ( -0.000 0.000 0.257) 0.257 2.581 ( 0.000 -0.000 -0.147) 0.147 2.589 ( 0.000 -0.000 -1.467) 1.467 2.589 ( 0.000 -0.000 -1.467) 1.467 2.743 ( 0.000 -0.000 -3.893) 3.893 2.743 ( 0.000 -0.000 -3.893) 3.893 2.773 ( 0.000 -0.000 -0.505) 0.505 2.773 ( 0.000 -0.000 -0.505) 0.505 2.848 ( 0.000 -0.000 -12.357) 12.357 2.865 ( 0.000 -0.000 -0.658) 0.658 2.997 ( 0.000 -0.000 -2.800) 2.800 2.997 ( 0.000 -0.000 -2.800) 2.800 3.019 ( 0.000 -0.000 -6.053) 6.053 3.527 ( -0.000 0.000 2.286) 2.286 3.527 ( -0.000 0.000 2.286) 2.286 3.596 ( -0.000 0.000 1.606) 1.606 3.623 ( 0.000 -0.000 -0.979) 0.979 3.994 ( -0.000 0.000 3.149) 3.149 4.160 ( -0.000 0.000 3.849) 3.849 4.971 ( 0.000 -0.000 -0.403) 0.403 5.021 ( -0.000 0.000 0.355) 0.355 8.316 ( -0.000 0.000 0.199) 0.199 8.316 ( -0.000 0.000 0.199) 0.199 8.415 ( -0.000 0.000 0.854) 0.854 8.415 ( -0.000 0.000 0.854) 0.854 9.123 ( 0.000 -0.000 -2.706) 2.706 10.025 ( -0.000 0.000 2.465) 2.465 ======================= Grid point 95 (30/32) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.441 0.441 -0.000) 0.623 1.032 ( 2.118 -2.118 0.000) 2.996 1.054 ( 3.619 -3.619 0.000) 5.118 1.152 ( 0.512 -0.512 0.000) 0.724 1.199 ( 1.756 -1.756 0.000) 2.483 1.207 ( 3.793 -3.793 0.000) 5.364 1.224 ( 2.427 -2.427 0.000) 3.432 1.325 ( -2.265 2.265 -0.000) 3.203 1.564 ( 5.195 -5.195 0.000) 7.347 1.604 ( 0.472 -0.472 0.000) 0.668 1.727 ( -4.424 4.424 -0.000) 6.257 1.731 ( -0.708 0.708 -0.000) 1.002 1.750 ( -2.525 2.525 -0.000) 3.572 1.780 ( 5.703 -5.703 0.000) 8.066 1.843 ( 1.612 -1.612 0.000) 2.280 1.864 ( 2.640 -2.640 0.000) 3.733 2.031 ( -1.197 1.197 -0.000) 1.693 2.098 ( -4.257 4.257 -0.000) 6.021 2.186 ( -5.827 5.827 -0.000) 8.241 2.212 ( 1.396 -1.396 0.000) 1.974 2.260 ( -6.345 6.345 -0.000) 8.973 2.265 ( 2.252 -2.252 0.000) 3.185 2.337 ( -0.796 0.796 -0.000) 1.126 2.347 ( -5.164 5.164 -0.000) 7.302 2.391 ( 1.630 -1.630 0.000) 2.305 2.423 ( 3.718 -3.718 0.000) 5.258 2.446 ( 0.058 -0.058 0.000) 0.082 2.478 ( 2.738 -2.738 0.000) 3.872 2.495 ( -1.718 1.718 -0.000) 2.429 2.564 ( -0.396 0.396 -0.000) 0.560 2.620 ( 1.784 -1.784 0.000) 2.523 2.634 ( 2.031 -2.031 0.000) 2.872 2.724 ( -3.167 3.167 -0.000) 4.479 2.745 ( 0.607 -0.607 0.000) 0.858 2.776 ( 0.606 -0.606 0.000) 0.857 2.778 ( -0.159 0.159 -0.000) 0.224 2.829 ( 2.769 -2.769 0.000) 3.916 2.929 ( 2.945 -2.945 0.000) 4.165 3.077 ( 2.919 -2.919 0.000) 4.128 3.101 ( 4.142 -4.142 0.000) 5.858 3.499 ( -2.663 2.663 -0.000) 3.765 3.536 ( -0.948 0.948 -0.000) 1.340 3.562 ( -2.694 2.694 -0.000) 3.811 3.633 ( 0.514 -0.514 0.000) 0.727 3.940 ( -3.601 3.601 -0.000) 5.092 4.156 ( -2.317 2.317 -0.000) 3.277 4.975 ( 0.458 -0.458 0.000) 0.647 5.019 ( -0.187 0.187 -0.000) 0.265 8.319 ( 0.301 -0.301 0.000) 0.426 8.441 ( 0.391 -0.391 0.000) 0.553 8.469 ( 6.643 -6.643 0.000) 9.394 8.532 ( 5.112 -5.112 0.000) 7.230 9.085 ( -0.513 0.513 -0.000) 0.726 9.834 ( -8.794 8.794 -0.000) 12.437 ======================= Grid point 99 (31/32) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.522 -0.000 -0.000) 0.522 1.014 ( 3.550 0.000 0.000) 3.550 1.022 ( 2.699 0.000 0.000) 2.699 1.120 ( -4.312 -0.000 -0.000) 4.312 1.158 ( 3.031 0.000 0.000) 3.031 1.177 ( 4.100 0.000 0.000) 4.100 1.240 ( 7.255 0.000 0.000) 7.255 1.341 ( -4.055 -0.000 -0.000) 4.055 1.506 ( 4.861 0.000 0.000) 4.861 1.599 ( 1.012 0.000 0.000) 1.012 1.721 ( 4.481 0.000 0.000) 4.481 1.746 ( 0.677 0.000 0.000) 0.677 1.769 ( -6.543 -0.000 -0.000) 6.543 1.805 ( 0.888 0.000 0.000) 0.888 1.808 ( 1.319 0.000 0.000) 1.319 1.839 ( 3.089 0.000 0.000) 3.089 2.043 ( -2.240 -0.000 -0.000) 2.240 2.144 ( -4.467 -0.000 -0.000) 4.467 2.210 ( 2.796 0.000 0.000) 2.796 2.216 ( 3.362 0.000 0.000) 3.362 2.247 ( -7.588 -0.000 -0.000) 7.588 2.344 ( -7.553 -0.000 -0.000) 7.553 2.350 ( -0.732 -0.000 -0.000) 0.732 2.367 ( -0.470 -0.000 -0.000) 0.470 2.375 ( 1.749 0.000 0.000) 1.749 2.383 ( 2.700 0.000 0.000) 2.700 2.429 ( -3.476 -0.000 -0.000) 3.476 2.454 ( 1.283 0.000 0.000) 1.283 2.542 ( -0.282 -0.000 -0.000) 0.282 2.577 ( 0.557 0.000 0.000) 0.557 2.590 ( 1.635 0.000 0.000) 1.635 2.600 ( -1.441 -0.000 -0.000) 1.441 2.730 ( 1.412 0.000 0.000) 1.412 2.734 ( -1.039 -0.000 -0.000) 1.039 2.773 ( -0.595 -0.000 -0.000) 0.595 2.779 ( 0.293 0.000 0.000) 0.293 2.834 ( 2.218 0.000 0.000) 2.218 2.919 ( 1.639 0.000 0.000) 1.639 3.026 ( 4.653 0.000 0.000) 4.653 3.065 ( 5.503 0.000 0.000) 5.503 3.529 ( -2.279 -0.000 -0.000) 2.279 3.541 ( -1.086 -0.000 -0.000) 1.086 3.588 ( -2.610 -0.000 -0.000) 2.610 3.625 ( 1.235 0.000 0.000) 1.235 3.978 ( -4.640 -0.000 -0.000) 4.640 4.178 ( -2.450 -0.000 -0.000) 2.450 4.971 ( 0.441 0.000 0.000) 0.441 5.021 ( -0.379 -0.000 -0.000) 0.379 8.319 ( 0.066 0.000 0.000) 0.066 8.394 ( 6.963 0.000 0.000) 6.963 8.433 ( 0.738 0.000 0.000) 0.738 8.485 ( 6.146 0.000 0.000) 6.146 9.089 ( -0.393 -0.000 -0.000) 0.393 9.926 ( -12.097 -0.000 -0.000) 12.097 ======================= Grid point 121 (32/32) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.000 -0.000 -0.000) 0.000 0.979 ( 0.000 -0.000 -0.000) 0.000 0.996 ( -0.000 0.000 0.000) 0.000 1.127 ( -0.000 0.000 0.000) 0.000 1.127 ( -0.000 0.000 0.000) 0.000 1.167 ( -0.000 0.000 0.000) 0.000 1.167 ( -0.000 0.000 0.000) 0.000 1.376 ( -0.000 0.000 0.000) 0.000 1.453 ( -0.000 0.000 0.000) 0.000 1.589 ( -0.000 0.000 0.000) 0.000 1.680 ( -0.000 0.000 0.000) 0.000 1.746 ( -0.000 0.000 0.000) 0.000 1.794 ( -0.000 0.000 0.000) 0.000 1.794 ( -0.000 0.000 0.000) 0.000 1.808 ( -0.000 0.000 0.000) 0.000 1.850 ( -0.000 0.000 0.000) 0.000 2.071 ( -0.000 0.000 0.000) 0.000 2.173 ( -0.000 0.000 0.000) 0.000 2.173 ( -0.000 0.000 0.000) 0.000 2.197 ( -0.000 0.000 0.000) 0.000 2.352 ( -0.000 0.000 0.000) 0.000 2.352 ( -0.000 0.000 0.000) 0.000 2.359 ( 0.000 -0.000 -0.000) 0.000 2.366 ( -0.000 0.000 0.000) 0.000 2.368 ( -0.000 0.000 0.000) 0.000 2.368 ( -0.000 0.000 0.000) 0.000 2.435 ( -0.000 0.000 0.000) 0.000 2.435 ( -0.000 0.000 0.000) 0.000 2.572 ( -0.000 0.000 0.000) 0.000 2.572 ( -0.000 0.000 0.000) 0.000 2.579 ( -0.000 0.000 0.000) 0.000 2.668 ( -0.000 0.000 0.000) 0.000 2.687 ( -0.000 0.000 0.000) 0.000 2.687 ( -0.000 0.000 0.000) 0.000 2.779 ( -0.000 0.000 0.000) 0.000 2.779 ( -0.000 0.000 0.000) 0.000 2.857 ( -0.000 0.000 0.000) 0.000 2.955 ( -0.000 0.000 0.000) 0.000 2.965 ( -0.000 0.000 0.000) 0.000 2.965 ( -0.000 0.000 0.000) 0.000 3.551 ( -0.000 0.000 0.000) 0.000 3.551 ( -0.000 0.000 0.000) 0.000 3.611 ( -0.000 0.000 0.000) 0.000 3.613 ( -0.000 0.000 0.000) 0.000 4.027 ( -0.000 0.000 0.000) 0.000 4.201 ( -0.000 0.000 0.000) 0.000 4.966 ( -0.000 0.000 0.000) 0.000 5.025 ( -0.000 0.000 0.000) 0.000 8.319 ( -0.000 0.000 0.000) 0.000 8.319 ( -0.000 0.000 0.000) 0.000 8.424 ( -0.000 0.000 0.000) 0.000 8.424 ( -0.000 0.000 0.000) 0.000 9.093 ( -0.000 0.000 0.000) 0.000 10.052 ( -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 3/11664 10.0 107.410 107.410 93.593 0.000 -0.000 0.000 3/11664 20.0 18.897 18.897 18.705 0.000 -0.000 0.000 3/11664 30.0 8.879 8.879 9.466 0.000 -0.000 0.000 3/11664 40.0 5.818 5.818 6.439 0.000 -0.000 0.000 3/11664 50.0 4.390 4.390 4.957 0.000 -0.000 0.000 3/11664 60.0 3.563 3.563 4.068 0.000 -0.000 0.000 3/11664 70.0 3.020 3.020 3.474 0.000 -0.000 0.000 3/11664 80.0 2.636 2.636 3.048 0.000 -0.000 0.000 3/11664 90.0 2.349 2.349 2.727 0.000 -0.000 0.000 3/11664 100.0 2.125 2.125 2.476 0.000 -0.000 0.000 3/11664 110.0 1.944 1.944 2.274 0.000 -0.000 0.000 3/11664 120.0 1.796 1.796 2.106 0.000 -0.000 0.000 3/11664 130.0 1.670 1.670 1.965 0.000 -0.000 0.000 3/11664 140.0 1.562 1.562 1.844 0.000 -0.000 0.000 3/11664 150.0 1.469 1.469 1.738 0.000 -0.000 0.000 3/11664 160.0 1.386 1.386 1.645 0.000 -0.000 0.000 3/11664 170.0 1.313 1.313 1.562 0.000 -0.000 0.000 3/11664 180.0 1.248 1.248 1.488 0.000 -0.000 0.000 3/11664 190.0 1.189 1.189 1.420 0.000 -0.000 0.000 3/11664 200.0 1.136 1.136 1.360 0.000 -0.000 0.000 3/11664 210.0 1.087 1.087 1.304 0.000 -0.000 0.000 3/11664 220.0 1.042 1.042 1.253 0.000 -0.000 0.000 3/11664 230.0 1.001 1.001 1.206 0.000 -0.000 0.000 3/11664 240.0 0.963 0.963 1.162 0.000 -0.000 0.000 3/11664 250.0 0.928 0.928 1.122 0.000 -0.000 0.000 3/11664 260.0 0.896 0.896 1.084 0.000 -0.000 0.000 3/11664 270.0 0.866 0.866 1.049 0.000 -0.000 0.000 3/11664 280.0 0.837 0.837 1.016 0.000 -0.000 0.000 3/11664 290.0 0.811 0.811 0.985 0.000 -0.000 0.000 3/11664 300.0 0.786 0.786 0.957 0.000 -0.000 0.000 3/11664 310.0 0.763 0.763 0.929 0.000 -0.000 0.000 3/11664 320.0 0.740 0.740 0.904 0.000 -0.000 0.000 3/11664 330.0 0.720 0.720 0.879 0.000 -0.000 0.000 3/11664 340.0 0.700 0.700 0.856 0.000 -0.000 0.000 3/11664 350.0 0.682 0.682 0.835 0.000 -0.000 0.000 3/11664 360.0 0.664 0.664 0.814 0.000 -0.000 0.000 3/11664 370.0 0.647 0.647 0.794 0.000 -0.000 0.000 3/11664 380.0 0.631 0.631 0.776 0.000 -0.000 0.000 3/11664 390.0 0.616 0.616 0.758 0.000 -0.000 0.000 3/11664 400.0 0.602 0.602 0.741 0.000 -0.000 0.000 3/11664 410.0 0.588 0.588 0.724 0.000 -0.000 0.000 3/11664 420.0 0.575 0.575 0.709 0.000 -0.000 0.000 3/11664 430.0 0.562 0.562 0.694 0.000 -0.000 0.000 3/11664 440.0 0.550 0.550 0.680 0.000 -0.000 0.000 3/11664 450.0 0.539 0.539 0.666 0.000 -0.000 0.000 3/11664 460.0 0.528 0.528 0.653 0.000 -0.000 0.000 3/11664 470.0 0.517 0.517 0.640 0.000 -0.000 0.000 3/11664 480.0 0.507 0.507 0.628 0.000 -0.000 0.000 3/11664 490.0 0.497 0.497 0.617 0.000 -0.000 0.000 3/11664 500.0 0.488 0.488 0.605 0.000 -0.000 0.000 3/11664 510.0 0.479 0.479 0.595 0.000 -0.000 0.000 3/11664 520.0 0.470 0.470 0.584 0.000 -0.000 0.000 3/11664 530.0 0.461 0.461 0.574 0.000 -0.000 0.000 3/11664 540.0 0.453 0.453 0.564 0.000 -0.000 0.000 3/11664 550.0 0.445 0.445 0.555 0.000 -0.000 0.000 3/11664 560.0 0.438 0.438 0.546 0.000 -0.000 0.000 3/11664 570.0 0.431 0.431 0.537 0.000 -0.000 0.000 3/11664 580.0 0.424 0.424 0.529 0.000 -0.000 0.000 3/11664 590.0 0.417 0.417 0.521 0.000 -0.000 0.000 3/11664 600.0 0.410 0.410 0.513 0.000 -0.000 0.000 3/11664 610.0 0.404 0.404 0.505 0.000 -0.000 0.000 3/11664 620.0 0.397 0.397 0.497 0.000 -0.000 0.000 3/11664 630.0 0.391 0.391 0.490 0.000 -0.000 0.000 3/11664 640.0 0.385 0.385 0.483 0.000 -0.000 0.000 3/11664 650.0 0.380 0.380 0.476 0.000 -0.000 0.000 3/11664 660.0 0.374 0.374 0.470 0.000 -0.000 0.000 3/11664 670.0 0.369 0.369 0.463 0.000 -0.000 0.000 3/11664 680.0 0.364 0.364 0.457 0.000 -0.000 0.000 3/11664 690.0 0.359 0.359 0.451 0.000 -0.000 0.000 3/11664 700.0 0.354 0.354 0.445 0.000 -0.000 0.000 3/11664 710.0 0.349 0.349 0.439 0.000 -0.000 0.000 3/11664 720.0 0.344 0.344 0.433 0.000 -0.000 0.000 3/11664 730.0 0.340 0.340 0.428 0.000 -0.000 0.000 3/11664 740.0 0.335 0.335 0.422 0.000 -0.000 0.000 3/11664 750.0 0.331 0.331 0.417 0.000 -0.000 0.000 3/11664 760.0 0.327 0.327 0.412 0.000 -0.000 0.000 3/11664 770.0 0.323 0.323 0.407 0.000 -0.000 0.000 3/11664 780.0 0.319 0.319 0.402 0.000 -0.000 0.000 3/11664 790.0 0.315 0.315 0.398 0.000 -0.000 0.000 3/11664 800.0 0.311 0.311 0.393 0.000 -0.000 0.000 3/11664 810.0 0.307 0.307 0.388 0.000 -0.000 0.000 3/11664 820.0 0.304 0.304 0.384 0.000 -0.000 0.000 3/11664 830.0 0.300 0.300 0.380 0.000 -0.000 0.000 3/11664 840.0 0.297 0.297 0.375 0.000 -0.000 0.000 3/11664 850.0 0.293 0.293 0.371 0.000 -0.000 0.000 3/11664 860.0 0.290 0.290 0.367 0.000 -0.000 0.000 3/11664 870.0 0.287 0.287 0.363 0.000 -0.000 0.000 3/11664 880.0 0.284 0.284 0.360 0.000 -0.000 0.000 3/11664 890.0 0.281 0.281 0.356 0.000 -0.000 0.000 3/11664 900.0 0.278 0.278 0.352 0.000 -0.000 0.000 3/11664 910.0 0.275 0.275 0.348 0.000 -0.000 0.000 3/11664 920.0 0.272 0.272 0.345 0.000 -0.000 0.000 3/11664 930.0 0.269 0.269 0.341 0.000 -0.000 0.000 3/11664 940.0 0.266 0.266 0.338 0.000 -0.000 0.000 3/11664 950.0 0.263 0.263 0.335 0.000 -0.000 0.000 3/11664 960.0 0.261 0.261 0.331 0.000 -0.000 0.000 3/11664 970.0 0.258 0.258 0.328 0.000 -0.000 0.000 3/11664 980.0 0.256 0.256 0.325 0.000 -0.000 0.000 3/11664 990.0 0.253 0.253 0.322 0.000 -0.000 0.000 3/11664 1000.0 0.251 0.251 0.319 0.000 -0.000 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m3612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:51:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|