----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:32:19]------------------------- 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: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.318879420000000 5.318879420000000 4.659064275000000 b 5.318879420000000 -5.318879420000000 4.659064275000000 c 5.318879420000000 5.318879420000000 -4.659064275000000 Atomic positions (fractional): *1 Ca 0.51707982079578 0.34486835610002 0.33111287066886 40.078 2 Ca 0.48292017920422 0.65513164389998 0.66888712933114 40.078 3 Ca 0.98624451456884 0.81403304987308 0.33111287066886 40.078 4 Ca 0.81403304987308 0.48292017920422 0.82778853530424 40.078 5 Ca 0.01375548543116 0.18596695012692 0.66888712933114 40.078 6 Ca 0.65513164389998 0.98624451456884 0.17221146469576 40.078 7 Ca 0.34486835610002 0.01375548543116 0.82778853530424 40.078 8 Ca 0.18596695012692 0.51707982079578 0.17221146469576 40.078 *9 Si 0.10428991270068 0.18954141110151 0.29383132380220 28.085 10 Si 0.18954141110151 0.89571008729932 0.08525149840083 28.085 11 Si 0.89571008729932 0.81045858889849 0.70616867619780 28.085 12 Si 0.81045858889849 0.10428991270068 0.91474850159917 28.085 *13 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 14 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 *15 Cl 0.58019938956103 0.75460211905390 0.33480150861493 35.453 *16 Cl 0.71584082293459 0.71584082293459 0.00000000000000 35.453 17 Cl 0.28415917706541 0.28415917706541 0.00000000000000 35.453 18 Cl 0.41980061043897 0.24539788094610 0.66519849138507 35.453 19 Cl 0.75460211905390 0.41980061043897 0.17440272949287 35.453 20 Cl 0.24539788094610 0.58019938956103 0.82559727050713 35.453 *21 O 0.40455267159855 0.01556372757190 0.11376877998654 15.999 *22 O 0.82476822479105 0.94919663994807 0.77396486473911 15.999 23 O 0.94919663994807 0.17523177520895 0.12442841515702 15.999 24 O 0.17523177520895 0.05080336005193 0.22603513526089 15.999 25 O 0.98443627242810 0.09820505241464 0.38898894402665 15.999 26 O 0.05080336005193 0.82476822479105 0.87557158484298 15.999 27 O 0.01556372757190 0.90179494758536 0.61101105597335 15.999 28 O 0.59544732840145 0.98443627242810 0.88623122001346 15.999 29 O 0.90179494758536 0.29078389161201 0.88623122001346 15.999 30 O 0.70921610838799 0.59544732840145 0.61101105597335 15.999 31 O 0.09820505241464 0.70921610838799 0.11376877998654 15.999 32 O 0.29078389161201 0.40455267159855 0.38898894402665 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.637758840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.637758840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.318128550000001 Atomic positions (fractional): *1 Ca 0.07945070298655 0.25166216768231 0.26541765311347 40.078 > 1 2 Ca 0.42054929701345 0.24833783231769 0.23458234688653 40.078 > 2 3 Ca 0.07945070298655 0.25166216768231 0.73458234688653 40.078 > 3 4 Ca 0.24833783231769 0.57945070298655 0.23458234688653 40.078 > 4 5 Ca 0.42054929701345 0.24833783231769 0.76541765311347 40.078 > 5 6 Ca 0.25166216768231 0.92054929701345 0.73458234688653 40.078 > 6 7 Ca 0.24833783231769 0.57945070298655 0.76541765311347 40.078 > 7 8 Ca 0.25166216768231 0.92054929701345 0.26541765311347 40.078 > 8 9 Ca 0.57945070298655 0.75166216768231 0.76541765311347 40.078 > 1 10 Ca 0.92054929701345 0.74833783231769 0.73458234688653 40.078 > 2 11 Ca 0.57945070298655 0.75166216768231 0.23458234688653 40.078 > 3 12 Ca 0.74833783231769 0.07945070298655 0.73458234688653 40.078 > 4 13 Ca 0.92054929701345 0.74833783231769 0.26541765311347 40.078 > 5 14 Ca 0.75166216768231 0.42054929701345 0.23458234688653 40.078 > 6 15 Ca 0.74833783231769 0.07945070298655 0.26541765311347 40.078 > 7 16 Ca 0.75166216768231 0.42054929701345 0.76541765311347 40.078 > 8 *17 Si 0.18954141110151 0.10428991270068 0.00000000000000 28.085 > 9 18 Si 0.39571008729932 0.68954141110151 0.50000000000000 28.085 > 10 19 Si 0.31045858889849 0.39571008729932 0.50000000000000 28.085 > 11 20 Si 0.10428991270068 0.81045858889849 0.00000000000000 28.085 > 12 21 Si 0.68954141110151 0.60428991270068 0.50000000000000 28.085 > 9 22 Si 0.89571008729932 0.18954141110151 0.00000000000000 28.085 > 10 23 Si 0.81045858889849 0.89571008729932 0.00000000000000 28.085 > 11 24 Si 0.60428991270068 0.31045858889849 0.50000000000000 28.085 > 12 *25 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 13 26 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 14 *27 Cl 0.25460211905390 0.08019938956103 0.50000000000000 35.453 > 15 *28 Cl 0.00000000000000 0.00000000000000 0.71584082293459 35.453 > 16 29 Cl 0.00000000000000 0.00000000000000 0.28415917706541 35.453 > 17 30 Cl 0.24539788094610 0.41980061043897 0.00000000000000 35.453 > 18 31 Cl 0.91980061043897 0.25460211905390 0.50000000000000 35.453 > 19 32 Cl 0.58019938956103 0.24539788094610 0.00000000000000 35.453 > 20 33 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 13 34 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 14 35 Cl 0.75460211905390 0.58019938956103 0.00000000000000 35.453 > 15 36 Cl 0.50000000000000 0.50000000000000 0.21584082293459 35.453 > 16 37 Cl 0.50000000000000 0.50000000000000 0.78415917706541 35.453 > 17 38 Cl 0.74539788094610 0.91980061043897 0.50000000000000 35.453 > 18 39 Cl 0.41980061043897 0.75460211905390 0.00000000000000 35.453 > 19 40 Cl 0.08019938956103 0.74539788094610 0.50000000000000 35.453 > 20 *41 O 0.36238991797995 0.75137886200659 0.65317380959196 15.999 > 21 *42 O 0.44919663994807 0.32476822479105 0.50000000000000 15.999 > 22 43 O 0.67523177520895 0.44919663994807 0.50000000000000 15.999 > 23 44 O 0.05080336005193 0.17523177520895 0.00000000000000 15.999 > 24 45 O 0.25137886200659 0.13761008202005 0.84682619040804 15.999 > 25 46 O 0.82476822479105 0.05080336005193 0.00000000000000 15.999 > 26 47 O 0.24862113799341 0.36238991797995 0.65317380959196 15.999 > 27 48 O 0.13761008202005 0.74862113799341 0.84682619040804 15.999 > 28 49 O 0.63761008202005 0.24862113799341 0.65317380959196 15.999 > 29 50 O 0.74862113799341 0.86238991797995 0.84682619040804 15.999 > 30 51 O 0.86238991797995 0.25137886200659 0.84682619040804 15.999 > 31 52 O 0.75137886200659 0.63761008202005 0.65317380959196 15.999 > 32 53 O 0.86238991797995 0.25137886200659 0.15317380959196 15.999 > 21 54 O 0.94919663994807 0.82476822479105 0.00000000000000 15.999 > 22 55 O 0.17523177520895 0.94919663994807 0.00000000000000 15.999 > 23 56 O 0.55080336005193 0.67523177520895 0.50000000000000 15.999 > 24 57 O 0.75137886200659 0.63761008202005 0.34682619040805 15.999 > 25 58 O 0.32476822479105 0.55080336005193 0.50000000000000 15.999 > 26 59 O 0.74862113799341 0.86238991797995 0.15317380959196 15.999 > 27 60 O 0.63761008202005 0.24862113799341 0.34682619040805 15.999 > 28 61 O 0.13761008202005 0.74862113799341 0.15317380959196 15.999 > 29 62 O 0.24862113799341 0.36238991797995 0.34682619040805 15.999 > 30 63 O 0.36238991797995 0.75137886200659 0.34682619040805 15.999 > 31 64 O 0.25137886200659 0.13761008202005 0.15317380959196 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.637758840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.637758840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.636257100000002 Atomic positions (fractional): *1 Ca 0.07945070298655 0.25166216768231 0.13270882655673 40.078 > 1 2 Ca 0.07945070298655 0.25166216768231 0.63270882655673 40.078 > 1 3 Ca 0.42054929701345 0.24833783231769 0.11729117344327 40.078 > 2 4 Ca 0.42054929701345 0.24833783231769 0.61729117344327 40.078 > 2 5 Ca 0.07945070298655 0.25166216768231 0.36729117344327 40.078 > 3 6 Ca 0.07945070298655 0.25166216768231 0.86729117344327 40.078 > 3 7 Ca 0.24833783231769 0.57945070298655 0.11729117344327 40.078 > 4 8 Ca 0.24833783231769 0.57945070298655 0.61729117344327 40.078 > 4 9 Ca 0.42054929701345 0.24833783231769 0.38270882655673 40.078 > 5 10 Ca 0.42054929701345 0.24833783231769 0.88270882655673 40.078 > 5 11 Ca 0.25166216768231 0.92054929701345 0.36729117344327 40.078 > 6 12 Ca 0.25166216768231 0.92054929701345 0.86729117344327 40.078 > 6 13 Ca 0.24833783231769 0.57945070298655 0.38270882655673 40.078 > 7 14 Ca 0.24833783231769 0.57945070298655 0.88270882655673 40.078 > 7 15 Ca 0.25166216768231 0.92054929701345 0.13270882655673 40.078 > 8 16 Ca 0.25166216768231 0.92054929701345 0.63270882655673 40.078 > 8 17 Ca 0.57945070298655 0.75166216768231 0.38270882655673 40.078 > 1 18 Ca 0.57945070298655 0.75166216768231 0.88270882655673 40.078 > 1 19 Ca 0.92054929701345 0.74833783231769 0.36729117344327 40.078 > 2 20 Ca 0.92054929701345 0.74833783231769 0.86729117344327 40.078 > 2 21 Ca 0.57945070298655 0.75166216768231 0.11729117344327 40.078 > 3 22 Ca 0.57945070298655 0.75166216768231 0.61729117344327 40.078 > 3 23 Ca 0.74833783231769 0.07945070298655 0.36729117344327 40.078 > 4 24 Ca 0.74833783231769 0.07945070298655 0.86729117344327 40.078 > 4 25 Ca 0.92054929701345 0.74833783231769 0.13270882655673 40.078 > 5 26 Ca 0.92054929701345 0.74833783231769 0.63270882655673 40.078 > 5 27 Ca 0.75166216768231 0.42054929701345 0.11729117344327 40.078 > 6 28 Ca 0.75166216768231 0.42054929701345 0.61729117344327 40.078 > 6 29 Ca 0.74833783231769 0.07945070298655 0.13270882655673 40.078 > 7 30 Ca 0.74833783231769 0.07945070298655 0.63270882655673 40.078 > 7 31 Ca 0.75166216768231 0.42054929701345 0.38270882655673 40.078 > 8 32 Ca 0.75166216768231 0.42054929701345 0.88270882655673 40.078 > 8 *33 Si 0.18954141110151 0.10428991270068 0.00000000000000 28.085 > 9 34 Si 0.18954141110151 0.10428991270068 0.50000000000000 28.085 > 9 35 Si 0.39571008729932 0.68954141110151 0.25000000000000 28.085 > 10 36 Si 0.39571008729932 0.68954141110151 0.75000000000000 28.085 > 10 37 Si 0.31045858889849 0.39571008729932 0.25000000000000 28.085 > 11 38 Si 0.31045858889849 0.39571008729932 0.75000000000000 28.085 > 11 39 Si 0.10428991270068 0.81045858889849 0.00000000000000 28.085 > 12 40 Si 0.10428991270068 0.81045858889849 0.50000000000000 28.085 > 12 41 Si 0.68954141110151 0.60428991270068 0.25000000000000 28.085 > 9 42 Si 0.68954141110151 0.60428991270068 0.75000000000000 28.085 > 9 43 Si 0.89571008729932 0.18954141110151 0.00000000000000 28.085 > 10 44 Si 0.89571008729932 0.18954141110151 0.50000000000000 28.085 > 10 45 Si 0.81045858889849 0.89571008729932 0.00000000000000 28.085 > 11 46 Si 0.81045858889849 0.89571008729932 0.50000000000000 28.085 > 11 47 Si 0.60428991270068 0.31045858889849 0.25000000000000 28.085 > 12 48 Si 0.60428991270068 0.31045858889849 0.75000000000000 28.085 > 12 *49 Cl 0.00000000000000 0.50000000000000 0.37500000000000 35.453 > 13 50 Cl 0.00000000000000 0.50000000000000 0.87500000000000 35.453 > 13 51 Cl 0.50000000000000 0.00000000000000 0.37500000000000 35.453 > 14 52 Cl 0.50000000000000 0.00000000000000 0.87500000000000 35.453 > 14 *53 Cl 0.25460211905390 0.08019938956103 0.25000000000000 35.453 > 15 54 Cl 0.25460211905390 0.08019938956103 0.75000000000000 35.453 > 15 *55 Cl 0.00000000000000 0.00000000000000 0.35792041146730 35.453 > 16 56 Cl 0.00000000000000 0.00000000000000 0.85792041146730 35.453 > 16 57 Cl 0.00000000000000 0.00000000000000 0.14207958853270 35.453 > 17 58 Cl 0.00000000000000 0.00000000000000 0.64207958853270 35.453 > 17 59 Cl 0.24539788094610 0.41980061043897 0.00000000000000 35.453 > 18 60 Cl 0.24539788094610 0.41980061043897 0.50000000000000 35.453 > 18 61 Cl 0.91980061043897 0.25460211905390 0.25000000000000 35.453 > 19 62 Cl 0.91980061043897 0.25460211905390 0.75000000000000 35.453 > 19 63 Cl 0.58019938956103 0.24539788094610 0.00000000000000 35.453 > 20 64 Cl 0.58019938956103 0.24539788094610 0.50000000000000 35.453 > 20 65 Cl 0.50000000000000 0.00000000000000 0.12500000000000 35.453 > 13 66 Cl 0.50000000000000 0.00000000000000 0.62500000000000 35.453 > 13 67 Cl 0.00000000000000 0.50000000000000 0.12500000000000 35.453 > 14 68 Cl 0.00000000000000 0.50000000000000 0.62500000000000 35.453 > 14 69 Cl 0.75460211905390 0.58019938956103 0.00000000000000 35.453 > 15 70 Cl 0.75460211905390 0.58019938956103 0.50000000000000 35.453 > 15 71 Cl 0.50000000000000 0.50000000000000 0.10792041146730 35.453 > 16 72 Cl 0.50000000000000 0.50000000000000 0.60792041146730 35.453 > 16 73 Cl 0.50000000000000 0.50000000000000 0.39207958853270 35.453 > 17 74 Cl 0.50000000000000 0.50000000000000 0.89207958853270 35.453 > 17 75 Cl 0.74539788094610 0.91980061043897 0.25000000000000 35.453 > 18 76 Cl 0.74539788094610 0.91980061043897 0.75000000000000 35.453 > 18 77 Cl 0.41980061043897 0.75460211905390 0.00000000000000 35.453 > 19 78 Cl 0.41980061043897 0.75460211905390 0.50000000000000 35.453 > 19 79 Cl 0.08019938956103 0.74539788094610 0.25000000000000 35.453 > 20 80 Cl 0.08019938956103 0.74539788094610 0.75000000000000 35.453 > 20 *81 O 0.36238991797995 0.75137886200659 0.32658690479598 15.999 > 21 82 O 0.36238991797995 0.75137886200659 0.82658690479598 15.999 > 21 *83 O 0.44919663994807 0.32476822479105 0.25000000000000 15.999 > 22 84 O 0.44919663994807 0.32476822479105 0.75000000000000 15.999 > 22 85 O 0.67523177520895 0.44919663994807 0.25000000000000 15.999 > 23 86 O 0.67523177520895 0.44919663994807 0.75000000000000 15.999 > 23 87 O 0.05080336005193 0.17523177520895 0.00000000000000 15.999 > 24 88 O 0.05080336005193 0.17523177520895 0.50000000000000 15.999 > 24 89 O 0.25137886200659 0.13761008202005 0.42341309520402 15.999 > 25 90 O 0.25137886200659 0.13761008202005 0.92341309520402 15.999 > 25 91 O 0.82476822479105 0.05080336005193 0.00000000000000 15.999 > 26 92 O 0.82476822479105 0.05080336005193 0.50000000000000 15.999 > 26 93 O 0.24862113799341 0.36238991797995 0.32658690479598 15.999 > 27 94 O 0.24862113799341 0.36238991797995 0.82658690479598 15.999 > 27 95 O 0.13761008202005 0.74862113799341 0.42341309520402 15.999 > 28 96 O 0.13761008202005 0.74862113799341 0.92341309520402 15.999 > 28 97 O 0.63761008202005 0.24862113799341 0.32658690479598 15.999 > 29 98 O 0.63761008202005 0.24862113799341 0.82658690479598 15.999 > 29 99 O 0.74862113799341 0.86238991797995 0.42341309520402 15.999 > 30 100 O 0.74862113799341 0.86238991797995 0.92341309520402 15.999 > 30 101 O 0.86238991797995 0.25137886200659 0.42341309520402 15.999 > 31 102 O 0.86238991797995 0.25137886200659 0.92341309520402 15.999 > 31 103 O 0.75137886200659 0.63761008202005 0.32658690479598 15.999 > 32 104 O 0.75137886200659 0.63761008202005 0.82658690479598 15.999 > 32 105 O 0.86238991797995 0.25137886200659 0.07658690479598 15.999 > 21 106 O 0.86238991797995 0.25137886200659 0.57658690479598 15.999 > 21 107 O 0.94919663994807 0.82476822479105 0.00000000000000 15.999 > 22 108 O 0.94919663994807 0.82476822479105 0.50000000000000 15.999 > 22 109 O 0.17523177520895 0.94919663994807 0.00000000000000 15.999 > 23 110 O 0.17523177520895 0.94919663994807 0.50000000000000 15.999 > 23 111 O 0.55080336005193 0.67523177520895 0.25000000000000 15.999 > 24 112 O 0.55080336005193 0.67523177520895 0.75000000000000 15.999 > 24 113 O 0.75137886200659 0.63761008202005 0.17341309520402 15.999 > 25 114 O 0.75137886200659 0.63761008202005 0.67341309520402 15.999 > 25 115 O 0.32476822479105 0.55080336005193 0.25000000000000 15.999 > 26 116 O 0.32476822479105 0.55080336005193 0.75000000000000 15.999 > 26 117 O 0.74862113799341 0.86238991797995 0.07658690479598 15.999 > 27 118 O 0.74862113799341 0.86238991797995 0.57658690479598 15.999 > 27 119 O 0.63761008202005 0.24862113799341 0.17341309520402 15.999 > 28 120 O 0.63761008202005 0.24862113799341 0.67341309520402 15.999 > 28 121 O 0.13761008202005 0.74862113799341 0.07658690479598 15.999 > 29 122 O 0.13761008202005 0.74862113799341 0.57658690479598 15.999 > 29 123 O 0.24862113799341 0.36238991797995 0.17341309520402 15.999 > 30 124 O 0.24862113799341 0.36238991797995 0.67341309520402 15.999 > 30 125 O 0.36238991797995 0.75137886200659 0.17341309520402 15.999 > 31 126 O 0.36238991797995 0.75137886200659 0.67341309520402 15.999 > 31 127 O 0.25137886200659 0.13761008202005 0.07658690479598 15.999 > 32 128 O 0.25137886200659 0.13761008202005 0.57658690479598 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2146413 0.0000009 0.0000000 -0.0000009 3.2146413 0.0000000 0.0000000 0.0000000 3.1554151 -------------------------- Born effective charges -------------------------- 1 Ca 2.5734731 0.1147328 -0.0225993 0.1161826 2.6067116 0.1004842 -0.0185801 0.1489867 2.3320821 2 Ca 2.5734731 0.1147328 -0.0225993 0.1161826 2.6067116 0.1004842 -0.0185801 0.1489867 2.3320821 3 Ca 2.5734731 0.1147328 0.0225993 0.1161826 2.6067116 -0.1004842 0.0185801 -0.1489867 2.3320821 4 Ca 2.6067116 -0.1161826 0.1004842 -0.1147328 2.5734731 0.0225993 0.1489867 0.0185801 2.3320821 5 Ca 2.5734731 0.1147328 0.0225993 0.1161826 2.6067116 -0.1004842 0.0185801 -0.1489867 2.3320821 6 Ca 2.6067116 -0.1161826 -0.1004842 -0.1147328 2.5734731 -0.0225993 -0.1489867 -0.0185801 2.3320821 7 Ca 2.6067116 -0.1161826 -0.1004842 -0.1147328 2.5734731 -0.0225993 -0.1489867 -0.0185801 2.3320821 8 Ca 2.6067116 -0.1161826 0.1004842 -0.1147328 2.5734731 0.0225993 0.1489867 0.0185801 2.3320821 9 Si 2.9988918 0.0504305 0.0000000 0.0889826 3.3585198 0.0000000 0.0000000 -0.0000000 3.3594755 10 Si 3.3585198 -0.0889826 0.0000000 -0.0504305 2.9988918 0.0000000 0.0000000 -0.0000000 3.3594755 11 Si 2.9988918 0.0504305 0.0000000 0.0889826 3.3585198 0.0000000 0.0000000 -0.0000000 3.3594755 12 Si 3.3585198 -0.0889826 0.0000000 -0.0504305 2.9988918 0.0000000 0.0000000 -0.0000000 3.3594755 13 Cl -1.4885981 0.0102331 0.0000000 -0.0102331 -1.4885981 0.0000000 0.0000000 -0.0000000 -0.6288578 14 Cl -1.4885981 0.0102331 0.0000000 -0.0102331 -1.4885981 0.0000000 0.0000000 -0.0000000 -0.6288578 15 Cl -0.9034621 -0.0094668 0.0000000 0.0137758 -1.2840030 0.0000000 0.0000000 -0.0000000 -1.5140210 16 Cl -1.3971990 0.0029688 0.0000000 -0.0029688 -1.3971990 0.0000000 0.0000000 -0.0000000 -0.6988284 17 Cl -1.3971990 0.0029688 0.0000000 -0.0029688 -1.3971990 0.0000000 0.0000000 -0.0000000 -0.6988284 18 Cl -0.9034621 -0.0094668 0.0000000 0.0137758 -1.2840030 0.0000000 0.0000000 -0.0000000 -1.5140210 19 Cl -1.2840030 -0.0137758 0.0000000 0.0094668 -0.9034621 0.0000000 0.0000000 -0.0000000 -1.5140210 20 Cl -1.2840030 -0.0137758 0.0000000 0.0094668 -0.9034621 0.0000000 0.0000000 -0.0000000 -1.5140210 21 O -1.7917583 0.1847861 0.1237175 0.1794637 -1.9103119 -0.3638429 0.1168054 -0.2727766 -2.0897110 22 O -2.8944529 0.4345756 0.0000000 0.3937279 -1.3459255 0.0000000 0.0000000 -0.0000000 -1.6663536 23 O -1.3459255 -0.3937279 0.0000000 -0.4345756 -2.8944529 0.0000000 0.0000000 -0.0000000 -1.6663536 24 O -2.8944529 0.4345756 0.0000000 0.3937279 -1.3459255 0.0000000 0.0000000 -0.0000000 -1.6663536 25 O -1.9103119 -0.1794637 0.3638429 -0.1847861 -1.7917583 0.1237175 0.2727766 0.1168054 -2.0897110 26 O -1.3459255 -0.3937279 0.0000000 -0.4345756 -2.8944529 0.0000000 0.0000000 -0.0000000 -1.6663536 27 O -1.9103119 -0.1794637 0.3638429 -0.1847861 -1.7917583 0.1237175 0.2727766 0.1168054 -2.0897110 28 O -1.7917583 0.1847861 0.1237175 0.1794637 -1.9103119 -0.3638429 0.1168054 -0.2727766 -2.0897110 29 O -1.7917583 0.1847861 -0.1237175 0.1794637 -1.9103119 0.3638429 -0.1168054 0.2727766 -2.0897110 30 O -1.9103119 -0.1794637 -0.3638429 -0.1847861 -1.7917583 -0.1237175 -0.2727766 -0.1168054 -2.0897110 31 O -1.7917583 0.1847861 -0.1237175 0.1794637 -1.9103119 0.3638429 -0.1168054 0.2727766 -2.0897110 32 O -1.9103119 -0.1794637 -0.3638429 -0.1847861 -1.7917583 -0.1237175 -0.2727766 -0.1168054 -2.0897110 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 21120/21120 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2398 Number of blocks in projector: 2398 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: 936 Use submatrix version of eigh solver. (1) Block: 500 / 936 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 936 / 936 (1) 429 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 604 Use submatrix version of eigh solver. (1) Block: 500 / 604 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 604 / 604 (1) 94 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 550 Use submatrix version of eigh solver. (1) Block: 550 / 550 (2) Block: 250 / 550 (2) 239 eigenvectors found. (2) Block: 500 / 550 (2) 241 eigenvectors found. (2) Block: 550 / 550 (2) 44 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 539 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 308 Use standard eigh solver. Tree of FC basis block matrices: - (2398, 2360), data: False |-- (308, 301), data: True |-- (550, 539), data: False |-- (550, 539), data: False |-- (550, 15), data: (550, 26) @ (26, 15) |-- (50, 44), data: True |-- (250, 241), data: True |-- (250, 239), data: True |-- (604, 592), data: False |-- (604, 10), data: (604, 22) @ (22, 10) |-- (104, 94), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (936, 928), data: False |-- (936, 7), data: (936, 15) @ (15, 7) |-- (436, 429), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 1.044 Solver_block: 200 / 480 - Time: 0.747 Solver_block: 300 / 480 - Time: 0.864 Solver_block: 400 / 480 - Time: 0.838 Solver_block: 480 / 480 - Time: 0.815 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.537 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 21120/21120 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2398 Number of blocks in projector: 2398 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: 936 Use submatrix version of eigh solver. (1) Block: 500 / 936 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 936 / 936 (1) 429 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 604 Use submatrix version of eigh solver. (1) Block: 500 / 604 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 604 / 604 (1) 94 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 550 Use submatrix version of eigh solver. (1) Block: 550 / 550 (2) Block: 250 / 550 (2) 239 eigenvectors found. (2) Block: 500 / 550 (2) 241 eigenvectors found. (2) Block: 550 / 550 (2) 44 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 539 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 308 Use standard eigh solver. Tree of FC basis block matrices: - (2398, 2360), data: False |-- (308, 301), data: True |-- (550, 539), data: False |-- (550, 539), data: False |-- (550, 15), data: (550, 26) @ (26, 15) |-- (50, 44), data: True |-- (250, 241), data: True |-- (250, 239), data: True |-- (604, 592), data: False |-- (604, 10), data: (604, 22) @ (22, 10) |-- (104, 94), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (936, 928), data: False |-- (936, 7), data: (936, 15) @ (15, 7) |-- (436, 429), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:32:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:32:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.318879420000000 5.318879420000000 4.659064275000000 b 5.318879420000000 -5.318879420000000 4.659064275000000 c 5.318879420000000 5.318879420000000 -4.659064275000000 Atomic positions (fractional): 1 Ca 0.51707982079578 0.34486835610002 0.33111287066886 40.078 2 Ca 0.48292017920422 0.65513164389998 0.66888712933114 40.078 3 Ca 0.98624451456884 0.81403304987308 0.33111287066886 40.078 4 Ca 0.81403304987308 0.48292017920422 0.82778853530424 40.078 5 Ca 0.01375548543116 0.18596695012692 0.66888712933114 40.078 6 Ca 0.65513164389998 0.98624451456884 0.17221146469576 40.078 7 Ca 0.34486835610002 0.01375548543116 0.82778853530424 40.078 8 Ca 0.18596695012692 0.51707982079578 0.17221146469576 40.078 9 Si 0.10428991270068 0.18954141110151 0.29383132380220 28.085 10 Si 0.18954141110151 0.89571008729932 0.08525149840083 28.085 11 Si 0.89571008729932 0.81045858889849 0.70616867619780 28.085 12 Si 0.81045858889849 0.10428991270068 0.91474850159917 28.085 13 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 14 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 15 Cl 0.58019938956103 0.75460211905390 0.33480150861493 35.453 16 Cl 0.71584082293459 0.71584082293459 0.00000000000000 35.453 17 Cl 0.28415917706541 0.28415917706541 0.00000000000000 35.453 18 Cl 0.41980061043897 0.24539788094610 0.66519849138507 35.453 19 Cl 0.75460211905390 0.41980061043897 0.17440272949287 35.453 20 Cl 0.24539788094610 0.58019938956103 0.82559727050713 35.453 21 O 0.40455267159855 0.01556372757190 0.11376877998654 15.999 22 O 0.82476822479105 0.94919663994807 0.77396486473911 15.999 23 O 0.94919663994807 0.17523177520895 0.12442841515702 15.999 24 O 0.17523177520895 0.05080336005193 0.22603513526089 15.999 25 O 0.98443627242810 0.09820505241464 0.38898894402665 15.999 26 O 0.05080336005193 0.82476822479105 0.87557158484298 15.999 27 O 0.01556372757190 0.90179494758536 0.61101105597335 15.999 28 O 0.59544732840145 0.98443627242810 0.88623122001346 15.999 29 O 0.90179494758536 0.29078389161201 0.88623122001346 15.999 30 O 0.70921610838799 0.59544732840145 0.61101105597335 15.999 31 O 0.09820505241464 0.70921610838799 0.11376877998654 15.999 32 O 0.29078389161201 0.40455267159855 0.38898894402665 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.637758840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.637758840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.636257100000002 Atomic positions (fractional): 1 Ca 0.07945070298655 0.25166216768231 0.13270882655673 40.078 > 1 2 Ca 0.07945070298655 0.25166216768231 0.63270882655673 40.078 > 1 3 Ca 0.42054929701345 0.24833783231769 0.11729117344327 40.078 > 3 4 Ca 0.42054929701345 0.24833783231769 0.61729117344327 40.078 > 3 5 Ca 0.07945070298655 0.25166216768231 0.36729117344327 40.078 > 5 6 Ca 0.07945070298655 0.25166216768231 0.86729117344327 40.078 > 5 7 Ca 0.24833783231769 0.57945070298655 0.11729117344327 40.078 > 7 8 Ca 0.24833783231769 0.57945070298655 0.61729117344327 40.078 > 7 9 Ca 0.42054929701345 0.24833783231769 0.38270882655673 40.078 > 9 10 Ca 0.42054929701345 0.24833783231769 0.88270882655673 40.078 > 9 11 Ca 0.25166216768231 0.92054929701345 0.36729117344327 40.078 > 11 12 Ca 0.25166216768231 0.92054929701345 0.86729117344327 40.078 > 11 13 Ca 0.24833783231769 0.57945070298655 0.38270882655673 40.078 > 13 14 Ca 0.24833783231769 0.57945070298655 0.88270882655673 40.078 > 13 15 Ca 0.25166216768231 0.92054929701345 0.13270882655673 40.078 > 15 16 Ca 0.25166216768231 0.92054929701345 0.63270882655673 40.078 > 15 17 Ca 0.57945070298655 0.75166216768231 0.38270882655673 40.078 > 1 18 Ca 0.57945070298655 0.75166216768231 0.88270882655673 40.078 > 1 19 Ca 0.92054929701345 0.74833783231769 0.36729117344327 40.078 > 3 20 Ca 0.92054929701345 0.74833783231769 0.86729117344327 40.078 > 3 21 Ca 0.57945070298655 0.75166216768231 0.11729117344327 40.078 > 5 22 Ca 0.57945070298655 0.75166216768231 0.61729117344327 40.078 > 5 23 Ca 0.74833783231769 0.07945070298655 0.36729117344327 40.078 > 7 24 Ca 0.74833783231769 0.07945070298655 0.86729117344327 40.078 > 7 25 Ca 0.92054929701345 0.74833783231769 0.13270882655673 40.078 > 9 26 Ca 0.92054929701345 0.74833783231769 0.63270882655673 40.078 > 9 27 Ca 0.75166216768231 0.42054929701345 0.11729117344327 40.078 > 11 28 Ca 0.75166216768231 0.42054929701345 0.61729117344327 40.078 > 11 29 Ca 0.74833783231769 0.07945070298655 0.13270882655673 40.078 > 13 30 Ca 0.74833783231769 0.07945070298655 0.63270882655673 40.078 > 13 31 Ca 0.75166216768231 0.42054929701345 0.38270882655673 40.078 > 15 32 Ca 0.75166216768231 0.42054929701345 0.88270882655673 40.078 > 15 33 Si 0.18954141110151 0.10428991270068 0.00000000000000 28.085 > 33 34 Si 0.18954141110151 0.10428991270068 0.50000000000000 28.085 > 33 35 Si 0.39571008729932 0.68954141110151 0.25000000000000 28.085 > 35 36 Si 0.39571008729932 0.68954141110151 0.75000000000000 28.085 > 35 37 Si 0.31045858889849 0.39571008729932 0.25000000000000 28.085 > 37 38 Si 0.31045858889849 0.39571008729932 0.75000000000000 28.085 > 37 39 Si 0.10428991270068 0.81045858889849 0.00000000000000 28.085 > 39 40 Si 0.10428991270068 0.81045858889849 0.50000000000000 28.085 > 39 41 Si 0.68954141110151 0.60428991270068 0.25000000000000 28.085 > 33 42 Si 0.68954141110151 0.60428991270068 0.75000000000000 28.085 > 33 43 Si 0.89571008729932 0.18954141110151 0.00000000000000 28.085 > 35 44 Si 0.89571008729932 0.18954141110151 0.50000000000000 28.085 > 35 45 Si 0.81045858889849 0.89571008729932 0.00000000000000 28.085 > 37 46 Si 0.81045858889849 0.89571008729932 0.50000000000000 28.085 > 37 47 Si 0.60428991270068 0.31045858889849 0.25000000000000 28.085 > 39 48 Si 0.60428991270068 0.31045858889849 0.75000000000000 28.085 > 39 49 Cl 0.00000000000000 0.50000000000000 0.37500000000000 35.453 > 49 50 Cl 0.00000000000000 0.50000000000000 0.87500000000000 35.453 > 49 51 Cl 0.50000000000000 0.00000000000000 0.37500000000000 35.453 > 51 52 Cl 0.50000000000000 0.00000000000000 0.87500000000000 35.453 > 51 53 Cl 0.25460211905390 0.08019938956103 0.25000000000000 35.453 > 53 54 Cl 0.25460211905390 0.08019938956103 0.75000000000000 35.453 > 53 55 Cl 0.00000000000000 0.00000000000000 0.35792041146730 35.453 > 55 56 Cl 0.00000000000000 0.00000000000000 0.85792041146730 35.453 > 55 57 Cl 0.00000000000000 0.00000000000000 0.14207958853270 35.453 > 57 58 Cl 0.00000000000000 0.00000000000000 0.64207958853270 35.453 > 57 59 Cl 0.24539788094610 0.41980061043897 0.00000000000000 35.453 > 59 60 Cl 0.24539788094610 0.41980061043897 0.50000000000000 35.453 > 59 61 Cl 0.91980061043897 0.25460211905390 0.25000000000000 35.453 > 61 62 Cl 0.91980061043897 0.25460211905390 0.75000000000000 35.453 > 61 63 Cl 0.58019938956103 0.24539788094610 0.00000000000000 35.453 > 63 64 Cl 0.58019938956103 0.24539788094610 0.50000000000000 35.453 > 63 65 Cl 0.50000000000000 0.00000000000000 0.12500000000000 35.453 > 49 66 Cl 0.50000000000000 0.00000000000000 0.62500000000000 35.453 > 49 67 Cl 0.00000000000000 0.50000000000000 0.12500000000000 35.453 > 51 68 Cl 0.00000000000000 0.50000000000000 0.62500000000000 35.453 > 51 69 Cl 0.75460211905390 0.58019938956103 0.00000000000000 35.453 > 53 70 Cl 0.75460211905390 0.58019938956103 0.50000000000000 35.453 > 53 71 Cl 0.50000000000000 0.50000000000000 0.10792041146730 35.453 > 55 72 Cl 0.50000000000000 0.50000000000000 0.60792041146730 35.453 > 55 73 Cl 0.50000000000000 0.50000000000000 0.39207958853270 35.453 > 57 74 Cl 0.50000000000000 0.50000000000000 0.89207958853270 35.453 > 57 75 Cl 0.74539788094610 0.91980061043897 0.25000000000000 35.453 > 59 76 Cl 0.74539788094610 0.91980061043897 0.75000000000000 35.453 > 59 77 Cl 0.41980061043897 0.75460211905390 0.00000000000000 35.453 > 61 78 Cl 0.41980061043897 0.75460211905390 0.50000000000000 35.453 > 61 79 Cl 0.08019938956103 0.74539788094610 0.25000000000000 35.453 > 63 80 Cl 0.08019938956103 0.74539788094610 0.75000000000000 35.453 > 63 81 O 0.36238991797995 0.75137886200659 0.32658690479598 15.999 > 81 82 O 0.36238991797995 0.75137886200659 0.82658690479598 15.999 > 81 83 O 0.44919663994807 0.32476822479105 0.25000000000000 15.999 > 83 84 O 0.44919663994807 0.32476822479105 0.75000000000000 15.999 > 83 85 O 0.67523177520895 0.44919663994807 0.25000000000000 15.999 > 85 86 O 0.67523177520895 0.44919663994807 0.75000000000000 15.999 > 85 87 O 0.05080336005193 0.17523177520895 0.00000000000000 15.999 > 87 88 O 0.05080336005193 0.17523177520895 0.50000000000000 15.999 > 87 89 O 0.25137886200659 0.13761008202005 0.42341309520402 15.999 > 89 90 O 0.25137886200659 0.13761008202005 0.92341309520402 15.999 > 89 91 O 0.82476822479105 0.05080336005193 0.00000000000000 15.999 > 91 92 O 0.82476822479105 0.05080336005193 0.50000000000000 15.999 > 91 93 O 0.24862113799341 0.36238991797995 0.32658690479598 15.999 > 93 94 O 0.24862113799341 0.36238991797995 0.82658690479598 15.999 > 93 95 O 0.13761008202005 0.74862113799341 0.42341309520402 15.999 > 95 96 O 0.13761008202005 0.74862113799341 0.92341309520402 15.999 > 95 97 O 0.63761008202005 0.24862113799341 0.32658690479598 15.999 > 97 98 O 0.63761008202005 0.24862113799341 0.82658690479598 15.999 > 97 99 O 0.74862113799341 0.86238991797995 0.42341309520402 15.999 > 99 100 O 0.74862113799341 0.86238991797995 0.92341309520402 15.999 > 99 101 O 0.86238991797995 0.25137886200659 0.42341309520402 15.999 > 101 102 O 0.86238991797995 0.25137886200659 0.92341309520402 15.999 > 101 103 O 0.75137886200659 0.63761008202005 0.32658690479598 15.999 > 103 104 O 0.75137886200659 0.63761008202005 0.82658690479598 15.999 > 103 105 O 0.86238991797995 0.25137886200659 0.07658690479598 15.999 > 81 106 O 0.86238991797995 0.25137886200659 0.57658690479598 15.999 > 81 107 O 0.94919663994807 0.82476822479105 0.00000000000000 15.999 > 83 108 O 0.94919663994807 0.82476822479105 0.50000000000000 15.999 > 83 109 O 0.17523177520895 0.94919663994807 0.00000000000000 15.999 > 85 110 O 0.17523177520895 0.94919663994807 0.50000000000000 15.999 > 85 111 O 0.55080336005193 0.67523177520895 0.25000000000000 15.999 > 87 112 O 0.55080336005193 0.67523177520895 0.75000000000000 15.999 > 87 113 O 0.75137886200659 0.63761008202005 0.17341309520402 15.999 > 89 114 O 0.75137886200659 0.63761008202005 0.67341309520402 15.999 > 89 115 O 0.32476822479105 0.55080336005193 0.25000000000000 15.999 > 91 116 O 0.32476822479105 0.55080336005193 0.75000000000000 15.999 > 91 117 O 0.74862113799341 0.86238991797995 0.07658690479598 15.999 > 93 118 O 0.74862113799341 0.86238991797995 0.57658690479598 15.999 > 93 119 O 0.63761008202005 0.24862113799341 0.17341309520402 15.999 > 95 120 O 0.63761008202005 0.24862113799341 0.67341309520402 15.999 > 95 121 O 0.13761008202005 0.74862113799341 0.07658690479598 15.999 > 97 122 O 0.13761008202005 0.74862113799341 0.57658690479598 15.999 > 97 123 O 0.24862113799341 0.36238991797995 0.17341309520402 15.999 > 99 124 O 0.24862113799341 0.36238991797995 0.67341309520402 15.999 > 99 125 O 0.36238991797995 0.75137886200659 0.17341309520402 15.999 > 101 126 O 0.36238991797995 0.75137886200659 0.67341309520402 15.999 > 101 127 O 0.25137886200659 0.13761008202005 0.07658690479598 15.999 > 103 128 O 0.25137886200659 0.13761008202005 0.57658690479598 15.999 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2146413 0.0000009 0.0000000 -0.0000009 3.2146413 0.0000000 0.0000000 0.0000000 3.1554151 -------------------------- Born effective charges -------------------------- 1 Ca 2.5734731 0.1147328 -0.0225993 0.1161826 2.6067116 0.1004842 -0.0185801 0.1489867 2.3320821 2 Ca 2.5734731 0.1147328 -0.0225993 0.1161826 2.6067116 0.1004842 -0.0185801 0.1489867 2.3320821 3 Ca 2.5734731 0.1147328 0.0225993 0.1161826 2.6067116 -0.1004842 0.0185801 -0.1489867 2.3320821 4 Ca 2.6067116 -0.1161826 0.1004842 -0.1147328 2.5734731 0.0225993 0.1489867 0.0185801 2.3320821 5 Ca 2.5734731 0.1147328 0.0225993 0.1161826 2.6067116 -0.1004842 0.0185801 -0.1489867 2.3320821 6 Ca 2.6067116 -0.1161826 -0.1004842 -0.1147328 2.5734731 -0.0225993 -0.1489867 -0.0185801 2.3320821 7 Ca 2.6067116 -0.1161826 -0.1004842 -0.1147328 2.5734731 -0.0225993 -0.1489867 -0.0185801 2.3320821 8 Ca 2.6067116 -0.1161826 0.1004842 -0.1147328 2.5734731 0.0225993 0.1489867 0.0185801 2.3320821 9 Si 2.9988918 0.0504305 0.0000000 0.0889826 3.3585198 0.0000000 0.0000000 -0.0000000 3.3594755 10 Si 3.3585198 -0.0889826 0.0000000 -0.0504305 2.9988918 0.0000000 0.0000000 -0.0000000 3.3594755 11 Si 2.9988918 0.0504305 0.0000000 0.0889826 3.3585198 0.0000000 0.0000000 -0.0000000 3.3594755 12 Si 3.3585198 -0.0889826 0.0000000 -0.0504305 2.9988918 0.0000000 0.0000000 -0.0000000 3.3594755 13 Cl -1.4885981 0.0102331 0.0000000 -0.0102331 -1.4885981 0.0000000 0.0000000 -0.0000000 -0.6288578 14 Cl -1.4885981 0.0102331 0.0000000 -0.0102331 -1.4885981 0.0000000 0.0000000 -0.0000000 -0.6288578 15 Cl -0.9034621 -0.0094668 0.0000000 0.0137758 -1.2840030 0.0000000 0.0000000 -0.0000000 -1.5140210 16 Cl -1.3971990 0.0029688 0.0000000 -0.0029688 -1.3971990 0.0000000 0.0000000 -0.0000000 -0.6988284 17 Cl -1.3971990 0.0029688 0.0000000 -0.0029688 -1.3971990 0.0000000 0.0000000 -0.0000000 -0.6988284 18 Cl -0.9034621 -0.0094668 0.0000000 0.0137758 -1.2840030 0.0000000 0.0000000 -0.0000000 -1.5140210 19 Cl -1.2840030 -0.0137758 0.0000000 0.0094668 -0.9034621 0.0000000 0.0000000 -0.0000000 -1.5140210 20 Cl -1.2840030 -0.0137758 0.0000000 0.0094668 -0.9034621 0.0000000 0.0000000 -0.0000000 -1.5140210 21 O -1.7917583 0.1847861 0.1237175 0.1794637 -1.9103119 -0.3638429 0.1168054 -0.2727766 -2.0897110 22 O -2.8944529 0.4345756 0.0000000 0.3937279 -1.3459255 0.0000000 0.0000000 -0.0000000 -1.6663536 23 O -1.3459255 -0.3937279 0.0000000 -0.4345756 -2.8944529 0.0000000 0.0000000 -0.0000000 -1.6663536 24 O -2.8944529 0.4345756 0.0000000 0.3937279 -1.3459255 0.0000000 0.0000000 -0.0000000 -1.6663536 25 O -1.9103119 -0.1794637 0.3638429 -0.1847861 -1.7917583 0.1237175 0.2727766 0.1168054 -2.0897110 26 O -1.3459255 -0.3937279 0.0000000 -0.4345756 -2.8944529 0.0000000 0.0000000 -0.0000000 -1.6663536 27 O -1.9103119 -0.1794637 0.3638429 -0.1847861 -1.7917583 0.1237175 0.2727766 0.1168054 -2.0897110 28 O -1.7917583 0.1847861 0.1237175 0.1794637 -1.9103119 -0.3638429 0.1168054 -0.2727766 -2.0897110 29 O -1.7917583 0.1847861 -0.1237175 0.1794637 -1.9103119 0.3638429 -0.1168054 0.2727766 -2.0897110 30 O -1.9103119 -0.1794637 -0.3638429 -0.1847861 -1.7917583 -0.1237175 -0.2727766 -0.1168054 -2.0897110 31 O -1.7917583 0.1847861 -0.1237175 0.1794637 -1.9103119 0.3638429 -0.1168054 0.2727766 -2.0897110 32 O -1.9103119 -0.1794637 -0.3638429 -0.1847861 -1.7917583 -0.1237175 -0.2727766 -0.1168054 -2.0897110 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 83, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) 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 12:33:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:33:31]------------------------- 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): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.318879420000000 5.318879420000000 4.659064275000000 b 5.318879420000000 -5.318879420000000 4.659064275000000 c 5.318879420000000 5.318879420000000 -4.659064275000000 Atomic positions (fractional): 1 Ca 0.51707982079578 0.34486835610002 0.33111287066886 40.078 2 Ca 0.48292017920422 0.65513164389998 0.66888712933114 40.078 3 Ca 0.98624451456884 0.81403304987308 0.33111287066886 40.078 4 Ca 0.81403304987308 0.48292017920422 0.82778853530424 40.078 5 Ca 0.01375548543116 0.18596695012692 0.66888712933114 40.078 6 Ca 0.65513164389998 0.98624451456884 0.17221146469576 40.078 7 Ca 0.34486835610002 0.01375548543116 0.82778853530424 40.078 8 Ca 0.18596695012692 0.51707982079578 0.17221146469576 40.078 9 Si 0.10428991270068 0.18954141110151 0.29383132380220 28.085 10 Si 0.18954141110151 0.89571008729932 0.08525149840083 28.085 11 Si 0.89571008729932 0.81045858889849 0.70616867619780 28.085 12 Si 0.81045858889849 0.10428991270068 0.91474850159917 28.085 13 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 14 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 15 Cl 0.58019938956103 0.75460211905390 0.33480150861493 35.453 16 Cl 0.71584082293459 0.71584082293459 0.00000000000000 35.453 17 Cl 0.28415917706541 0.28415917706541 0.00000000000000 35.453 18 Cl 0.41980061043897 0.24539788094610 0.66519849138507 35.453 19 Cl 0.75460211905390 0.41980061043897 0.17440272949287 35.453 20 Cl 0.24539788094610 0.58019938956103 0.82559727050713 35.453 21 O 0.40455267159855 0.01556372757190 0.11376877998654 15.999 22 O 0.82476822479105 0.94919663994807 0.77396486473911 15.999 23 O 0.94919663994807 0.17523177520895 0.12442841515702 15.999 24 O 0.17523177520895 0.05080336005193 0.22603513526089 15.999 25 O 0.98443627242810 0.09820505241464 0.38898894402665 15.999 26 O 0.05080336005193 0.82476822479105 0.87557158484298 15.999 27 O 0.01556372757190 0.90179494758536 0.61101105597335 15.999 28 O 0.59544732840145 0.98443627242810 0.88623122001346 15.999 29 O 0.90179494758536 0.29078389161201 0.88623122001346 15.999 30 O 0.70921610838799 0.59544732840145 0.61101105597335 15.999 31 O 0.09820505241464 0.70921610838799 0.11376877998654 15.999 32 O 0.29078389161201 0.40455267159855 0.38898894402665 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.637758840000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.637758840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.636257100000002 Atomic positions (fractional): 1 Ca 0.07945070298655 0.25166216768231 0.13270882655673 40.078 > 1 2 Ca 0.07945070298655 0.25166216768231 0.63270882655673 40.078 > 1 3 Ca 0.42054929701345 0.24833783231769 0.11729117344327 40.078 > 3 4 Ca 0.42054929701345 0.24833783231769 0.61729117344327 40.078 > 3 5 Ca 0.07945070298655 0.25166216768231 0.36729117344327 40.078 > 5 6 Ca 0.07945070298655 0.25166216768231 0.86729117344327 40.078 > 5 7 Ca 0.24833783231769 0.57945070298655 0.11729117344327 40.078 > 7 8 Ca 0.24833783231769 0.57945070298655 0.61729117344327 40.078 > 7 9 Ca 0.42054929701345 0.24833783231769 0.38270882655673 40.078 > 9 10 Ca 0.42054929701345 0.24833783231769 0.88270882655673 40.078 > 9 11 Ca 0.25166216768231 0.92054929701345 0.36729117344327 40.078 > 11 12 Ca 0.25166216768231 0.92054929701345 0.86729117344327 40.078 > 11 13 Ca 0.24833783231769 0.57945070298655 0.38270882655673 40.078 > 13 14 Ca 0.24833783231769 0.57945070298655 0.88270882655673 40.078 > 13 15 Ca 0.25166216768231 0.92054929701345 0.13270882655673 40.078 > 15 16 Ca 0.25166216768231 0.92054929701345 0.63270882655673 40.078 > 15 17 Ca 0.57945070298655 0.75166216768231 0.38270882655673 40.078 > 1 18 Ca 0.57945070298655 0.75166216768231 0.88270882655673 40.078 > 1 19 Ca 0.92054929701345 0.74833783231769 0.36729117344327 40.078 > 3 20 Ca 0.92054929701345 0.74833783231769 0.86729117344327 40.078 > 3 21 Ca 0.57945070298655 0.75166216768231 0.11729117344327 40.078 > 5 22 Ca 0.57945070298655 0.75166216768231 0.61729117344327 40.078 > 5 23 Ca 0.74833783231769 0.07945070298655 0.36729117344327 40.078 > 7 24 Ca 0.74833783231769 0.07945070298655 0.86729117344327 40.078 > 7 25 Ca 0.92054929701345 0.74833783231769 0.13270882655673 40.078 > 9 26 Ca 0.92054929701345 0.74833783231769 0.63270882655673 40.078 > 9 27 Ca 0.75166216768231 0.42054929701345 0.11729117344327 40.078 > 11 28 Ca 0.75166216768231 0.42054929701345 0.61729117344327 40.078 > 11 29 Ca 0.74833783231769 0.07945070298655 0.13270882655673 40.078 > 13 30 Ca 0.74833783231769 0.07945070298655 0.63270882655673 40.078 > 13 31 Ca 0.75166216768231 0.42054929701345 0.38270882655673 40.078 > 15 32 Ca 0.75166216768231 0.42054929701345 0.88270882655673 40.078 > 15 33 Si 0.18954141110151 0.10428991270068 0.00000000000000 28.085 > 33 34 Si 0.18954141110151 0.10428991270068 0.50000000000000 28.085 > 33 35 Si 0.39571008729932 0.68954141110151 0.25000000000000 28.085 > 35 36 Si 0.39571008729932 0.68954141110151 0.75000000000000 28.085 > 35 37 Si 0.31045858889849 0.39571008729932 0.25000000000000 28.085 > 37 38 Si 0.31045858889849 0.39571008729932 0.75000000000000 28.085 > 37 39 Si 0.10428991270068 0.81045858889849 0.00000000000000 28.085 > 39 40 Si 0.10428991270068 0.81045858889849 0.50000000000000 28.085 > 39 41 Si 0.68954141110151 0.60428991270068 0.25000000000000 28.085 > 33 42 Si 0.68954141110151 0.60428991270068 0.75000000000000 28.085 > 33 43 Si 0.89571008729932 0.18954141110151 0.00000000000000 28.085 > 35 44 Si 0.89571008729932 0.18954141110151 0.50000000000000 28.085 > 35 45 Si 0.81045858889849 0.89571008729932 0.00000000000000 28.085 > 37 46 Si 0.81045858889849 0.89571008729932 0.50000000000000 28.085 > 37 47 Si 0.60428991270068 0.31045858889849 0.25000000000000 28.085 > 39 48 Si 0.60428991270068 0.31045858889849 0.75000000000000 28.085 > 39 49 Cl 0.00000000000000 0.50000000000000 0.37500000000000 35.453 > 49 50 Cl 0.00000000000000 0.50000000000000 0.87500000000000 35.453 > 49 51 Cl 0.50000000000000 0.00000000000000 0.37500000000000 35.453 > 51 52 Cl 0.50000000000000 0.00000000000000 0.87500000000000 35.453 > 51 53 Cl 0.25460211905390 0.08019938956103 0.25000000000000 35.453 > 53 54 Cl 0.25460211905390 0.08019938956103 0.75000000000000 35.453 > 53 55 Cl 0.00000000000000 0.00000000000000 0.35792041146730 35.453 > 55 56 Cl 0.00000000000000 0.00000000000000 0.85792041146730 35.453 > 55 57 Cl 0.00000000000000 0.00000000000000 0.14207958853270 35.453 > 57 58 Cl 0.00000000000000 0.00000000000000 0.64207958853270 35.453 > 57 59 Cl 0.24539788094610 0.41980061043897 0.00000000000000 35.453 > 59 60 Cl 0.24539788094610 0.41980061043897 0.50000000000000 35.453 > 59 61 Cl 0.91980061043897 0.25460211905390 0.25000000000000 35.453 > 61 62 Cl 0.91980061043897 0.25460211905390 0.75000000000000 35.453 > 61 63 Cl 0.58019938956103 0.24539788094610 0.00000000000000 35.453 > 63 64 Cl 0.58019938956103 0.24539788094610 0.50000000000000 35.453 > 63 65 Cl 0.50000000000000 0.00000000000000 0.12500000000000 35.453 > 49 66 Cl 0.50000000000000 0.00000000000000 0.62500000000000 35.453 > 49 67 Cl 0.00000000000000 0.50000000000000 0.12500000000000 35.453 > 51 68 Cl 0.00000000000000 0.50000000000000 0.62500000000000 35.453 > 51 69 Cl 0.75460211905390 0.58019938956103 0.00000000000000 35.453 > 53 70 Cl 0.75460211905390 0.58019938956103 0.50000000000000 35.453 > 53 71 Cl 0.50000000000000 0.50000000000000 0.10792041146730 35.453 > 55 72 Cl 0.50000000000000 0.50000000000000 0.60792041146730 35.453 > 55 73 Cl 0.50000000000000 0.50000000000000 0.39207958853270 35.453 > 57 74 Cl 0.50000000000000 0.50000000000000 0.89207958853270 35.453 > 57 75 Cl 0.74539788094610 0.91980061043897 0.25000000000000 35.453 > 59 76 Cl 0.74539788094610 0.91980061043897 0.75000000000000 35.453 > 59 77 Cl 0.41980061043897 0.75460211905390 0.00000000000000 35.453 > 61 78 Cl 0.41980061043897 0.75460211905390 0.50000000000000 35.453 > 61 79 Cl 0.08019938956103 0.74539788094610 0.25000000000000 35.453 > 63 80 Cl 0.08019938956103 0.74539788094610 0.75000000000000 35.453 > 63 81 O 0.36238991797995 0.75137886200659 0.32658690479598 15.999 > 81 82 O 0.36238991797995 0.75137886200659 0.82658690479598 15.999 > 81 83 O 0.44919663994807 0.32476822479105 0.25000000000000 15.999 > 83 84 O 0.44919663994807 0.32476822479105 0.75000000000000 15.999 > 83 85 O 0.67523177520895 0.44919663994807 0.25000000000000 15.999 > 85 86 O 0.67523177520895 0.44919663994807 0.75000000000000 15.999 > 85 87 O 0.05080336005193 0.17523177520895 0.00000000000000 15.999 > 87 88 O 0.05080336005193 0.17523177520895 0.50000000000000 15.999 > 87 89 O 0.25137886200659 0.13761008202005 0.42341309520402 15.999 > 89 90 O 0.25137886200659 0.13761008202005 0.92341309520402 15.999 > 89 91 O 0.82476822479105 0.05080336005193 0.00000000000000 15.999 > 91 92 O 0.82476822479105 0.05080336005193 0.50000000000000 15.999 > 91 93 O 0.24862113799341 0.36238991797995 0.32658690479598 15.999 > 93 94 O 0.24862113799341 0.36238991797995 0.82658690479598 15.999 > 93 95 O 0.13761008202005 0.74862113799341 0.42341309520402 15.999 > 95 96 O 0.13761008202005 0.74862113799341 0.92341309520402 15.999 > 95 97 O 0.63761008202005 0.24862113799341 0.32658690479598 15.999 > 97 98 O 0.63761008202005 0.24862113799341 0.82658690479598 15.999 > 97 99 O 0.74862113799341 0.86238991797995 0.42341309520402 15.999 > 99 100 O 0.74862113799341 0.86238991797995 0.92341309520402 15.999 > 99 101 O 0.86238991797995 0.25137886200659 0.42341309520402 15.999 > 101 102 O 0.86238991797995 0.25137886200659 0.92341309520402 15.999 > 101 103 O 0.75137886200659 0.63761008202005 0.32658690479598 15.999 > 103 104 O 0.75137886200659 0.63761008202005 0.82658690479598 15.999 > 103 105 O 0.86238991797995 0.25137886200659 0.07658690479598 15.999 > 81 106 O 0.86238991797995 0.25137886200659 0.57658690479598 15.999 > 81 107 O 0.94919663994807 0.82476822479105 0.00000000000000 15.999 > 83 108 O 0.94919663994807 0.82476822479105 0.50000000000000 15.999 > 83 109 O 0.17523177520895 0.94919663994807 0.00000000000000 15.999 > 85 110 O 0.17523177520895 0.94919663994807 0.50000000000000 15.999 > 85 111 O 0.55080336005193 0.67523177520895 0.25000000000000 15.999 > 87 112 O 0.55080336005193 0.67523177520895 0.75000000000000 15.999 > 87 113 O 0.75137886200659 0.63761008202005 0.17341309520402 15.999 > 89 114 O 0.75137886200659 0.63761008202005 0.67341309520402 15.999 > 89 115 O 0.32476822479105 0.55080336005193 0.25000000000000 15.999 > 91 116 O 0.32476822479105 0.55080336005193 0.75000000000000 15.999 > 91 117 O 0.74862113799341 0.86238991797995 0.07658690479598 15.999 > 93 118 O 0.74862113799341 0.86238991797995 0.57658690479598 15.999 > 93 119 O 0.63761008202005 0.24862113799341 0.17341309520402 15.999 > 95 120 O 0.63761008202005 0.24862113799341 0.67341309520402 15.999 > 95 121 O 0.13761008202005 0.74862113799341 0.07658690479598 15.999 > 97 122 O 0.13761008202005 0.74862113799341 0.57658690479598 15.999 > 97 123 O 0.24862113799341 0.36238991797995 0.17341309520402 15.999 > 99 124 O 0.24862113799341 0.36238991797995 0.67341309520402 15.999 > 99 125 O 0.36238991797995 0.75137886200659 0.17341309520402 15.999 > 101 126 O 0.36238991797995 0.75137886200659 0.67341309520402 15.999 > 101 127 O 0.25137886200659 0.13761008202005 0.07658690479598 15.999 > 103 128 O 0.25137886200659 0.13761008202005 0.57658690479598 15.999 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2146413 0.0000009 0.0000000 -0.0000009 3.2146413 0.0000000 0.0000000 0.0000000 3.1554151 -------------------------- Born effective charges -------------------------- 1 Ca 2.5734731 0.1147328 -0.0225993 0.1161826 2.6067116 0.1004842 -0.0185801 0.1489867 2.3320821 2 Ca 2.5734731 0.1147328 -0.0225993 0.1161826 2.6067116 0.1004842 -0.0185801 0.1489867 2.3320821 3 Ca 2.5734731 0.1147328 0.0225993 0.1161826 2.6067116 -0.1004842 0.0185801 -0.1489867 2.3320821 4 Ca 2.6067116 -0.1161826 0.1004842 -0.1147328 2.5734731 0.0225993 0.1489867 0.0185801 2.3320821 5 Ca 2.5734731 0.1147328 0.0225993 0.1161826 2.6067116 -0.1004842 0.0185801 -0.1489867 2.3320821 6 Ca 2.6067116 -0.1161826 -0.1004842 -0.1147328 2.5734731 -0.0225993 -0.1489867 -0.0185801 2.3320821 7 Ca 2.6067116 -0.1161826 -0.1004842 -0.1147328 2.5734731 -0.0225993 -0.1489867 -0.0185801 2.3320821 8 Ca 2.6067116 -0.1161826 0.1004842 -0.1147328 2.5734731 0.0225993 0.1489867 0.0185801 2.3320821 9 Si 2.9988918 0.0504305 0.0000000 0.0889826 3.3585198 0.0000000 0.0000000 -0.0000000 3.3594755 10 Si 3.3585198 -0.0889826 0.0000000 -0.0504305 2.9988918 0.0000000 0.0000000 -0.0000000 3.3594755 11 Si 2.9988918 0.0504305 0.0000000 0.0889826 3.3585198 0.0000000 0.0000000 -0.0000000 3.3594755 12 Si 3.3585198 -0.0889826 0.0000000 -0.0504305 2.9988918 0.0000000 0.0000000 -0.0000000 3.3594755 13 Cl -1.4885981 0.0102331 0.0000000 -0.0102331 -1.4885981 0.0000000 0.0000000 -0.0000000 -0.6288578 14 Cl -1.4885981 0.0102331 0.0000000 -0.0102331 -1.4885981 0.0000000 0.0000000 -0.0000000 -0.6288578 15 Cl -0.9034621 -0.0094668 0.0000000 0.0137758 -1.2840030 0.0000000 0.0000000 -0.0000000 -1.5140210 16 Cl -1.3971990 0.0029688 0.0000000 -0.0029688 -1.3971990 0.0000000 0.0000000 -0.0000000 -0.6988284 17 Cl -1.3971990 0.0029688 0.0000000 -0.0029688 -1.3971990 0.0000000 0.0000000 -0.0000000 -0.6988284 18 Cl -0.9034621 -0.0094668 0.0000000 0.0137758 -1.2840030 0.0000000 0.0000000 -0.0000000 -1.5140210 19 Cl -1.2840030 -0.0137758 0.0000000 0.0094668 -0.9034621 0.0000000 0.0000000 -0.0000000 -1.5140210 20 Cl -1.2840030 -0.0137758 0.0000000 0.0094668 -0.9034621 0.0000000 0.0000000 -0.0000000 -1.5140210 21 O -1.7917583 0.1847861 0.1237175 0.1794637 -1.9103119 -0.3638429 0.1168054 -0.2727766 -2.0897110 22 O -2.8944529 0.4345756 0.0000000 0.3937279 -1.3459255 0.0000000 0.0000000 -0.0000000 -1.6663536 23 O -1.3459255 -0.3937279 0.0000000 -0.4345756 -2.8944529 0.0000000 0.0000000 -0.0000000 -1.6663536 24 O -2.8944529 0.4345756 0.0000000 0.3937279 -1.3459255 0.0000000 0.0000000 -0.0000000 -1.6663536 25 O -1.9103119 -0.1794637 0.3638429 -0.1847861 -1.7917583 0.1237175 0.2727766 0.1168054 -2.0897110 26 O -1.3459255 -0.3937279 0.0000000 -0.4345756 -2.8944529 0.0000000 0.0000000 -0.0000000 -1.6663536 27 O -1.9103119 -0.1794637 0.3638429 -0.1847861 -1.7917583 0.1237175 0.2727766 0.1168054 -2.0897110 28 O -1.7917583 0.1847861 0.1237175 0.1794637 -1.9103119 -0.3638429 0.1168054 -0.2727766 -2.0897110 29 O -1.7917583 0.1847861 -0.1237175 0.1794637 -1.9103119 0.3638429 -0.1168054 0.2727766 -2.0897110 30 O -1.9103119 -0.1794637 -0.3638429 -0.1847861 -1.7917583 -0.1237175 -0.2727766 -0.1168054 -2.0897110 31 O -1.7917583 0.1847861 -0.1237175 0.1794637 -1.9103119 0.3638429 -0.1168054 0.2727766 -2.0897110 32 O -1.9103119 -0.1794637 -0.3638429 -0.1847861 -1.7917583 -0.1237175 -0.2727766 -0.1168054 -2.0897110 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.51, Number of G-points: 297, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/52) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 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 1.178 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.256 ( 0.000 0.000 0.000) 0.000 5.256 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.309 ( 0.000 0.000 0.000) 0.000 6.309 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 6.589 ( 0.000 0.000 0.000) 0.000 6.589 ( 0.000 0.000 0.000) 0.000 6.823 ( 0.000 0.000 0.000) 0.000 6.886 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 7.080 ( 0.000 0.000 0.000) 0.000 7.231 ( 0.000 0.000 0.000) 0.000 7.231 ( 0.000 0.000 0.000) 0.000 7.245 ( 0.000 0.000 0.000) 0.000 7.382 ( 0.000 0.000 0.000) 0.000 7.382 ( 0.000 0.000 0.000) 0.000 7.625 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 9.094 ( 0.000 0.000 0.000) 0.000 9.387 ( 0.000 0.000 0.000) 0.000 10.240 ( 0.000 0.000 0.000) 0.000 10.446 ( 0.000 0.000 0.000) 0.000 10.848 ( 0.000 0.000 0.000) 0.000 10.848 ( 0.000 0.000 0.000) 0.000 10.983 ( 0.000 0.000 0.000) 0.000 10.983 ( 0.000 0.000 0.000) 0.000 11.772 ( 0.000 0.000 0.000) 0.000 12.129 ( 0.000 0.000 0.000) 0.000 12.231 ( 0.000 0.000 0.000) 0.000 13.049 ( 0.000 0.000 0.000) 0.000 13.049 ( 0.000 0.000 0.000) 0.000 13.079 ( 0.000 0.000 0.000) 0.000 13.141 ( 0.000 0.000 0.000) 0.000 14.454 ( 0.000 0.000 0.000) 0.000 14.454 ( 0.000 0.000 0.000) 0.000 15.688 ( 0.000 0.000 0.000) 0.000 16.060 ( 0.000 0.000 0.000) 0.000 18.339 ( 0.000 0.000 0.000) 0.000 18.339 ( 0.000 0.000 0.000) 0.000 21.363 ( 0.000 0.000 0.000) 0.000 26.235 ( 0.000 0.000 0.000) 0.000 26.675 ( 0.000 0.000 0.000) 0.000 26.675 ( 0.000 0.000 0.000) 0.000 28.086 ( 0.000 0.000 0.000) 0.000 29.821 ( 0.000 0.000 0.000) 0.000 30.146 ( 0.000 0.000 0.000) 0.000 30.302 ( 0.000 0.000 0.000) 0.000 30.828 ( 0.000 0.000 0.000) 0.000 30.828 ( 0.000 0.000 0.000) 0.000 31.274 ( 0.000 0.000 0.000) 0.000 31.274 ( 0.000 0.000 0.000) 0.000 31.422 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/52) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -13.958 9.075 22.888) 28.303 0.757 ( 6.411 25.026 25.176) 36.072 1.134 ( 11.108 30.064 29.866) 43.809 1.259 ( -7.743 14.166 8.198) 18.107 2.079 ( 0.173 -3.553 -12.857) 13.340 2.206 ( -2.235 -6.744 0.837) 7.154 2.249 ( 1.424 0.848 -1.552) 2.270 2.516 ( 1.087 -4.191 12.755) 13.470 2.566 ( -0.596 1.270 4.135) 4.366 2.773 ( -3.552 -7.813 6.839) 10.974 2.880 ( 3.990 3.930 2.467) 6.120 3.151 ( 0.984 3.361 2.845) 4.512 3.225 ( -1.509 3.975 0.563) 4.289 3.464 ( 0.659 -4.288 -2.528) 5.022 3.519 ( -0.955 2.138 -5.582) 6.053 3.720 ( -0.246 -1.900 -0.851) 2.096 3.736 ( -1.187 0.303 -3.837) 4.028 3.815 ( 5.313 -11.674 0.989) 12.864 4.014 ( 2.489 -3.390 6.516) 7.755 4.043 ( -1.549 2.567 3.791) 4.833 4.067 ( -4.831 -2.526 6.078) 8.165 4.257 ( -1.954 0.550 -1.675) 2.632 4.421 ( 10.550 -1.788 -9.216) 14.122 4.469 ( -8.331 3.760 -3.067) 9.641 4.497 ( -0.878 -0.877 -4.721) 4.881 4.576 ( -0.016 -1.350 1.772) 2.228 4.649 ( -4.310 -7.631 3.834) 9.566 4.720 ( 11.619 -3.080 6.221) 13.535 4.757 ( -4.096 1.921 2.445) 5.142 4.870 ( -1.163 7.959 3.620) 8.821 4.970 ( 3.231 -12.271 -4.093) 13.334 5.068 ( -5.146 -6.798 -6.715) 10.853 5.127 ( -1.800 0.069 -5.333) 5.629 5.317 ( -3.988 2.565 -1.445) 4.957 5.358 ( 2.867 1.370 8.289) 8.877 5.404 ( 0.916 2.997 1.442) 3.450 5.499 ( 5.425 3.271 8.038) 10.234 5.608 ( -2.779 19.473 -6.341) 20.667 5.890 ( -0.266 -10.256 -1.486) 10.367 6.112 ( 0.759 -3.440 3.576) 5.020 6.142 ( -0.912 0.086 2.709) 2.860 6.211 ( 1.191 -3.517 0.209) 3.719 6.262 ( -3.191 2.565 -4.125) 5.812 6.276 ( 0.449 -1.368 0.675) 1.591 6.373 ( -0.093 5.430 -1.122) 5.545 6.463 ( 2.589 4.099 -1.859) 5.192 6.581 ( 0.092 -0.431 0.169) 0.472 6.652 ( -0.695 6.028 -0.472) 6.086 6.788 ( 0.991 -5.396 -6.150) 8.241 6.911 ( 0.052 -6.720 0.276) 6.726 6.979 ( -1.520 -1.513 1.610) 2.681 7.076 ( -0.755 -5.816 4.148) 7.183 7.121 ( 4.449 -1.760 -4.546) 6.600 7.152 ( -3.618 3.539 -0.459) 5.082 7.225 ( 0.792 -0.614 -4.953) 5.053 7.437 ( 7.416 -2.665 9.650) 12.459 7.458 ( -6.733 -3.428 6.349) 9.869 7.649 ( 0.748 3.727 1.564) 4.111 7.807 ( 0.052 -0.217 2.782) 2.791 8.458 ( 1.922 -16.076 11.887) 20.086 8.691 ( -4.434 -2.770 0.683) 5.273 8.987 ( 0.261 -3.789 -9.341) 10.084 9.212 ( -0.163 2.395 -9.795) 10.085 9.487 ( -0.324 -7.015 4.196) 8.180 10.305 ( 0.023 0.290 7.385) 7.391 10.451 ( 1.680 0.823 -0.210) 1.883 10.808 ( -0.530 -0.690 -3.169) 3.287 10.858 ( 1.887 1.804 -1.652) 3.090 10.938 ( 1.154 -4.780 -1.187) 5.058 11.027 ( -2.016 6.852 -4.782) 8.596 11.791 ( -0.048 2.428 0.137) 2.432 12.115 ( 0.049 2.509 -2.172) 3.319 12.301 ( -0.655 1.631 4.809) 5.120 13.041 ( -0.867 -1.324 0.460) 1.648 13.080 ( -0.153 0.358 -0.427) 0.578 13.171 ( 0.284 1.264 2.993) 3.261 13.617 ( 0.237 42.547 -38.742) 57.543 14.485 ( -4.004 1.975 1.974) 4.882 14.490 ( 4.042 2.423 2.017) 5.127 15.665 ( 0.005 -2.289 -0.734) 2.403 16.170 ( 0.009 -11.922 4.732) 12.827 18.358 ( -1.143 1.743 0.771) 2.222 18.493 ( 0.591 11.975 -11.581) 16.669 21.367 ( 0.759 -0.120 0.555) 0.948 26.197 ( -0.830 -2.053 -2.604) 3.418 26.704 ( 0.460 2.992 0.612) 3.089 26.874 ( 0.425 17.228 -17.095) 24.274 28.095 ( 0.004 0.981 0.257) 1.014 29.821 ( 0.000 -0.006 0.005) 0.008 30.318 ( 0.005 -1.677 3.708) 4.069 30.781 ( 0.741 -35.626 31.801) 47.761 30.792 ( -0.647 -2.579 -2.175) 3.435 30.839 ( 0.180 3.468 -1.747) 3.888 31.292 ( -0.734 -0.214 2.299) 2.423 31.420 ( 0.636 0.779 -0.995) 1.415 31.878 ( -0.339 6.085 -5.774) 8.395 ======================= Grid point 2 (3/52) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -9.751 -3.642 17.163) 20.073 1.374 ( 8.757 20.444 9.514) 24.190 1.431 ( 1.182 8.064 9.045) 12.175 1.770 ( -1.577 9.183 -7.956) 12.252 1.976 ( 3.688 -3.169 4.911) 6.911 2.231 ( -4.906 8.106 12.584) 15.752 2.257 ( -3.233 4.940 1.328) 6.052 2.642 ( 0.047 -2.932 10.547) 10.947 2.670 ( 2.768 -2.851 6.120) 7.297 2.818 ( -6.480 -1.596 7.753) 10.230 3.018 ( 8.014 5.699 7.461) 12.343 3.182 ( 1.647 -4.654 3.557) 6.085 3.323 ( -1.782 5.232 0.024) 5.527 3.367 ( 1.062 -2.706 -0.404) 2.935 3.454 ( -4.278 0.807 -4.670) 6.385 3.636 ( 5.181 -2.470 -4.891) 7.541 3.684 ( 3.048 -9.858 1.155) 10.382 3.721 ( -0.897 0.055 -2.010) 2.202 3.982 ( -4.202 -4.369 -8.550) 10.481 4.080 ( -1.261 -5.970 7.695) 9.821 4.113 ( -1.170 -0.591 -0.435) 1.382 4.164 ( 2.338 3.048 -2.464) 4.564 4.290 ( 3.061 -6.878 -2.383) 7.897 4.398 ( 2.332 2.360 -0.121) 3.319 4.510 ( 0.816 -3.480 -0.618) 3.627 4.624 ( -1.185 -1.320 2.869) 3.373 4.648 ( -6.279 -2.057 -0.573) 6.632 4.660 ( -8.466 -0.147 3.244) 9.067 4.817 ( 9.607 0.430 3.458) 10.219 4.876 ( -0.792 -1.248 -6.901) 7.057 5.018 ( 3.786 7.035 1.503) 8.129 5.034 ( -3.840 4.087 2.748) 6.245 5.156 ( -2.088 8.345 7.367) 11.325 5.234 ( 0.291 5.088 -9.368) 10.664 5.451 ( 1.842 0.604 2.752) 3.367 5.552 ( -3.749 3.519 3.084) 5.996 5.653 ( 0.153 0.453 2.165) 2.217 5.710 ( 0.315 0.911 1.212) 1.549 5.792 ( 3.757 10.116 0.445) 10.800 6.048 ( 3.423 -9.498 -1.854) 10.265 6.070 ( -0.232 -7.858 -0.036) 7.862 6.211 ( -3.461 0.219 -4.212) 5.456 6.239 ( -2.332 -2.486 -1.879) 3.892 6.256 ( -3.221 -1.183 1.506) 3.747 6.354 ( 1.142 4.181 -7.030) 8.259 6.501 ( 4.006 3.236 -0.463) 5.170 6.593 ( 2.550 -2.077 1.586) 3.651 6.667 ( 1.156 0.591 -3.907) 4.117 6.692 ( -2.220 -1.447 -3.487) 4.379 6.851 ( -1.757 1.161 2.133) 2.998 6.964 ( -3.951 -5.315 0.153) 6.625 7.018 ( 4.171 -6.618 -4.097) 8.831 7.064 ( -0.158 -0.789 0.178) 0.825 7.126 ( 5.236 -0.810 -2.044) 5.679 7.242 ( -4.668 7.033 4.579) 9.603 7.452 ( -4.216 -1.481 0.523) 4.499 7.562 ( 6.221 -0.878 7.775) 9.996 7.757 ( -0.010 2.113 4.839) 5.280 7.855 ( 0.690 1.006 2.491) 2.773 8.386 ( 4.197 -11.935 2.403) 12.878 8.594 ( -11.867 -8.159 -6.145) 15.658 8.804 ( 4.704 -1.651 -5.416) 7.361 9.036 ( -0.706 -3.358 -9.113) 9.738 9.516 ( -0.073 1.372 3.304) 3.578 10.416 ( 1.664 -1.679 3.911) 4.570 10.485 ( 0.083 0.484 6.734) 6.752 10.756 ( -1.111 -1.422 -2.275) 2.904 10.775 ( 3.369 -1.725 -5.268) 6.486 10.919 ( -1.041 0.005 0.513) 1.161 11.023 ( -0.799 6.760 -7.544) 10.161 11.830 ( -0.144 3.108 -0.331) 3.129 12.138 ( 0.537 4.077 -1.113) 4.260 12.370 ( -1.378 -0.848 2.936) 3.352 13.035 ( -0.844 -0.899 0.811) 1.476 13.075 ( -0.043 -0.065 -0.420) 0.427 13.260 ( 1.101 2.898 4.163) 5.190 13.604 ( -0.755 17.406 -14.990) 22.983 14.552 ( -2.397 2.396 2.223) 4.053 14.561 ( 2.620 2.317 2.633) 4.378 15.615 ( 0.023 -2.640 -1.027) 2.832 16.058 ( 0.028 -8.573 -0.496) 8.587 18.398 ( -2.498 2.009 0.658) 3.272 18.475 ( 1.914 3.865 -4.268) 6.068 21.374 ( 0.858 -0.292 0.627) 1.102 26.122 ( -0.667 -2.041 -2.967) 3.663 26.756 ( 0.093 3.147 0.387) 3.172 26.838 ( 0.625 5.251 -6.971) 8.750 28.115 ( 0.014 1.165 0.289) 1.201 29.821 ( 0.001 -0.010 0.006) 0.012 30.372 ( 0.060 -1.796 6.303) 6.554 30.700 ( -0.432 -1.639 -5.633) 5.882 30.794 ( 0.729 -14.068 13.200) 19.305 30.864 ( 0.013 3.505 -1.245) 3.719 31.330 ( -1.453 -0.679 3.136) 3.522 31.411 ( 1.498 1.203 -1.877) 2.686 31.869 ( -0.589 1.569 -2.031) 2.633 ======================= Grid point 3 (4/52) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -5.280 -4.701 11.009) 13.083 1.387 ( 3.449 -0.058 -10.794) 11.332 1.648 ( -2.663 11.497 2.756) 12.119 1.816 ( 5.893 -4.894 -3.843) 8.571 2.062 ( 2.151 5.582 13.126) 14.425 2.311 ( -2.037 1.215 0.255) 2.386 2.560 ( -4.026 10.247 2.634) 11.320 2.640 ( -1.839 -6.236 2.447) 6.947 2.723 ( -0.883 -7.046 5.055) 8.716 2.934 ( 1.100 12.536 -0.104) 12.584 3.133 ( -1.734 -12.473 3.541) 13.081 3.212 ( 5.744 5.533 4.020) 8.931 3.330 ( 2.200 -0.391 0.266) 2.250 3.395 ( -0.762 4.642 -0.183) 4.708 3.454 ( -1.791 0.074 0.016) 1.792 3.522 ( -0.018 -6.711 2.284) 7.090 3.584 ( 3.953 0.325 -5.686) 6.933 3.608 ( -1.482 -5.899 -4.193) 7.388 3.905 ( -8.580 5.317 -1.961) 10.282 4.019 ( 6.823 -9.094 -2.976) 11.752 4.106 ( -1.009 -3.491 1.409) 3.898 4.128 ( 2.715 2.033 0.019) 3.392 4.267 ( -2.258 0.453 2.609) 3.481 4.471 ( -1.965 -0.363 0.961) 2.218 4.486 ( 3.419 -1.205 -1.238) 3.831 4.615 ( 3.833 3.227 7.010) 8.617 4.727 ( -10.882 2.200 2.119) 11.303 4.747 ( 0.679 3.493 4.558) 5.783 4.803 ( 2.133 2.352 -4.036) 5.135 4.874 ( 2.616 -0.907 2.196) 3.533 4.994 ( 3.815 0.756 -7.483) 8.433 5.028 ( -4.948 -2.141 -2.103) 5.788 5.318 ( 0.470 4.218 2.778) 5.072 5.398 ( -2.699 6.931 6.107) 9.624 5.419 ( -2.252 -2.239 -7.698) 8.327 5.539 ( 1.316 4.720 6.229) 7.925 5.746 ( 5.036 1.444 -3.540) 6.323 5.761 ( -0.728 -3.933 2.838) 4.905 5.852 ( 3.480 -5.975 -1.087) 6.999 5.973 ( -1.161 7.302 2.249) 7.728 6.027 ( -0.055 -1.259 4.779) 4.943 6.164 ( -2.169 -2.542 -0.295) 3.355 6.183 ( -1.146 -1.902 -0.228) 2.232 6.206 ( -4.238 2.440 -4.203) 6.448 6.311 ( 5.196 -0.970 -3.199) 6.179 6.453 ( -5.088 -7.170 -8.192) 12.017 6.521 ( 2.027 -0.368 2.569) 3.293 6.597 ( 4.298 0.424 -3.636) 5.645 6.719 ( -3.433 5.929 1.420) 6.997 6.823 ( 2.474 -4.215 -4.752) 6.817 6.859 ( -1.550 -6.439 -1.966) 6.909 6.977 ( 2.723 1.433 3.414) 4.596 7.041 ( -1.144 -0.549 -2.267) 2.598 7.136 ( -0.200 0.147 3.030) 3.040 7.445 ( 4.486 2.495 6.444) 8.239 7.488 ( -8.980 6.752 0.439) 11.244 7.645 ( 7.048 -0.406 5.640) 9.036 7.786 ( -2.794 -2.101 -2.535) 4.318 7.910 ( 1.300 1.754 2.029) 2.981 8.223 ( 3.203 -7.221 -3.791) 8.763 8.382 ( -6.273 -5.658 -4.423) 9.536 8.760 ( 1.528 -0.393 -0.558) 1.674 8.911 ( -0.456 -0.814 -3.059) 3.198 9.580 ( 0.022 1.274 1.596) 2.042 10.409 ( 0.617 -0.739 -0.366) 1.030 10.593 ( 1.965 -1.912 4.193) 5.010 10.713 ( -2.302 0.118 2.524) 3.418 10.740 ( 0.647 -0.921 0.128) 1.133 10.884 ( -0.042 1.695 -6.103) 6.334 11.007 ( -0.086 2.415 -2.201) 3.268 11.856 ( -0.089 1.327 -0.347) 1.375 12.174 ( 0.565 2.272 -0.313) 2.362 12.378 ( -0.952 -1.343 0.761) 1.813 13.039 ( -0.678 -0.194 0.548) 0.893 13.068 ( 0.426 -0.156 -0.271) 0.529 13.341 ( 0.949 1.633 1.510) 2.418 13.622 ( -0.964 5.654 -3.565) 6.754 14.598 ( 1.009 0.730 0.802) 1.481 14.619 ( -0.812 1.053 1.343) 1.890 15.577 ( 0.017 -0.968 -0.503) 1.091 15.957 ( 0.024 -3.700 -0.792) 3.784 18.419 ( -1.682 0.630 -0.213) 1.809 18.473 ( 1.461 1.214 -0.710) 2.028 21.377 ( 0.348 -0.183 0.254) 0.468 26.068 ( -0.203 -0.804 -1.269) 1.516 26.791 ( -0.500 1.235 0.023) 1.333 26.811 ( 0.720 1.253 -2.010) 2.475 28.131 ( 0.010 0.499 0.117) 0.512 29.821 ( 0.001 -0.006 0.002) 0.006 30.459 ( 0.210 -0.516 6.737) 6.760 30.586 ( -0.426 -0.977 -6.332) 6.421 30.805 ( 0.445 -3.849 3.808) 5.432 30.887 ( -0.048 1.405 -0.366) 1.452 31.366 ( -2.048 -1.111 3.041) 3.831 31.394 ( 2.125 1.279 -2.582) 3.580 31.861 ( -0.327 0.265 -0.557) 0.698 ======================= Grid point 8 (5/52) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 12.549 -7.058 17.240) 22.461 1.173 ( 5.608 25.884 16.049) 30.967 1.376 ( 5.075 6.630 10.053) 13.068 1.664 ( 8.734 5.257 0.935) 10.237 1.971 ( -2.321 -0.141 10.640) 10.891 2.209 ( 3.068 -2.056 1.547) 4.004 2.254 ( 3.776 3.579 2.298) 5.687 2.629 ( 3.832 4.581 2.785) 6.590 2.690 ( -3.092 -1.284 10.315) 10.845 2.840 ( -3.227 -10.552 6.799) 12.961 2.977 ( -3.581 4.828 9.288) 11.063 3.233 ( -1.584 0.466 1.735) 2.395 3.265 ( 6.330 2.996 2.997) 7.618 3.398 ( -5.102 -2.018 -2.955) 6.232 3.438 ( 0.934 -3.888 -1.543) 4.286 3.639 ( -2.576 1.194 -5.064) 5.806 3.718 ( 1.552 -0.032 -1.109) 1.908 3.814 ( -4.340 0.718 -1.575) 4.672 4.028 ( -0.878 -5.082 -7.555) 9.147 4.077 ( -4.612 -2.608 2.742) 5.966 4.127 ( -0.797 -2.356 -6.057) 6.548 4.199 ( 5.955 -5.522 7.837) 11.286 4.244 ( -7.565 5.604 1.174) 9.488 4.416 ( -3.151 -1.990 -3.159) 4.886 4.524 ( -1.639 -1.767 0.824) 2.546 4.602 ( 1.565 -4.080 1.657) 4.674 4.638 ( -2.585 -7.340 3.202) 8.415 4.765 ( 1.402 -2.771 1.694) 3.538 4.811 ( -9.227 1.953 -3.646) 10.112 4.882 ( -0.325 0.106 -2.918) 2.938 4.946 ( 10.736 3.835 1.037) 11.447 4.962 ( -0.472 8.264 -3.475) 8.977 5.081 ( 2.982 -2.480 7.822) 8.731 5.281 ( 4.060 5.872 -8.040) 10.752 5.463 ( 0.759 3.278 2.580) 4.240 5.494 ( 5.751 -1.117 6.019) 8.399 5.625 ( 4.672 9.521 -0.702) 10.629 5.679 ( 1.762 0.503 8.542) 8.736 5.775 ( -1.006 0.456 -4.032) 4.181 6.096 ( -0.710 0.018 -6.294) 6.334 6.138 ( -1.847 -0.465 -1.299) 2.306 6.196 ( -3.401 -5.591 1.276) 6.668 6.253 ( -0.913 -3.351 2.526) 4.295 6.284 ( -0.077 -5.351 -4.743) 7.151 6.322 ( -0.489 3.466 -2.126) 4.096 6.462 ( -0.604 2.360 -0.310) 2.456 6.610 ( 0.847 3.396 0.489) 3.534 6.671 ( -3.701 -1.260 -3.629) 5.334 6.708 ( 6.301 3.435 -0.554) 7.198 6.823 ( -2.048 -5.844 -5.028) 7.977 6.940 ( -6.111 -2.921 -1.535) 6.945 7.074 ( 1.138 1.379 2.799) 3.321 7.096 ( -0.316 -0.538 -2.510) 2.586 7.144 ( -0.312 1.389 -2.492) 2.870 7.213 ( 5.426 2.516 1.088) 6.079 7.420 ( -6.690 -8.258 4.374) 11.493 7.663 ( -5.376 5.873 4.145) 8.976 7.684 ( 5.681 -2.405 7.074) 9.386 7.847 ( 0.757 1.130 1.541) 2.055 8.454 ( -15.149 -11.046 4.048) 19.180 8.695 ( 4.174 -8.750 -3.270) 10.231 8.832 ( -1.921 4.982 -9.191) 10.630 9.046 ( -2.527 -3.208 -9.697) 10.522 9.517 ( -1.485 -1.685 3.621) 4.261 10.454 ( -3.866 0.673 8.488) 9.351 10.465 ( 1.284 -1.511 4.551) 4.964 10.744 ( 2.142 2.209 -5.201) 6.043 10.809 ( 0.863 4.110 -5.992) 7.317 10.912 ( -0.175 -3.262 -3.511) 4.796 10.947 ( 0.985 0.965 -3.122) 3.413 11.806 ( 1.150 1.064 0.773) 1.747 12.105 ( 2.894 3.296 -1.805) 4.743 12.381 ( 0.355 -0.916 4.138) 4.253 13.056 ( -0.125 -0.467 -0.210) 0.527 13.110 ( 3.337 2.170 1.603) 4.291 13.251 ( 0.388 2.908 5.306) 6.063 13.397 ( 16.607 15.328 -14.949) 27.096 14.499 ( -1.111 -1.328 4.177) 4.522 14.576 ( 3.766 4.149 1.626) 5.835 15.636 ( -2.189 -2.185 -1.035) 3.261 16.123 ( -5.561 -5.540 -2.415) 8.213 18.367 ( 0.936 -0.764 1.906) 2.257 18.456 ( 4.361 5.637 -3.934) 8.141 21.375 ( -1.363 -0.728 1.359) 2.058 26.143 ( -0.262 -0.826 -4.089) 4.180 26.710 ( -0.097 0.275 2.278) 2.297 26.809 ( 5.263 5.488 -4.784) 8.983 28.107 ( 0.630 0.638 0.574) 1.064 29.821 ( -0.008 -0.007 0.007) 0.013 30.385 ( -1.172 -1.131 5.973) 6.191 30.746 ( -0.670 3.897 -6.426) 7.545 30.747 ( 3.792 -1.026 -5.975) 7.150 30.976 ( -16.290 -15.577 15.763) 27.504 31.344 ( 1.263 -0.332 2.663) 2.966 31.413 ( 0.535 1.992 -0.372) 2.096 31.832 ( 3.246 2.759 -4.251) 6.019 ======================= Grid point 9 (6/52) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 2.838 -7.529 12.178) 14.596 1.387 ( -1.781 3.276 -12.359) 12.909 1.594 ( 9.048 3.141 4.305) 10.501 1.784 ( 2.373 19.704 6.125) 20.770 2.163 ( 11.394 -3.608 4.585) 12.801 2.243 ( -4.194 9.256 6.090) 11.847 2.358 ( 2.751 0.306 1.993) 3.411 2.728 ( -1.596 -3.914 0.869) 4.316 2.767 ( 0.838 0.402 2.039) 2.240 2.811 ( -3.065 -1.309 3.134) 4.575 3.146 ( -1.293 6.921 -1.820) 7.272 3.171 ( -3.467 -3.407 -0.464) 4.883 3.378 ( 4.750 4.506 2.016) 6.851 3.385 ( -6.215 -2.206 6.137) 9.009 3.424 ( 1.622 -2.429 4.171) 5.092 3.606 ( -0.804 0.783 -3.746) 3.910 3.690 ( -0.652 -4.408 0.745) 4.517 3.719 ( 2.087 -5.908 -4.727) 7.849 3.764 ( -0.524 -5.567 -8.659) 10.308 4.009 ( -7.069 -0.070 -4.661) 8.467 4.139 ( -4.038 -1.610 3.214) 5.406 4.235 ( 2.389 -6.454 5.283) 8.676 4.346 ( 7.128 -4.368 0.671) 8.386 4.430 ( -3.066 3.683 2.850) 5.575 4.465 ( -15.116 -5.879 3.318) 16.556 4.549 ( -1.142 -2.526 4.454) 5.246 4.637 ( 2.012 1.753 2.879) 3.926 4.694 ( -0.427 4.804 -6.209) 7.862 4.817 ( -1.093 3.424 -2.823) 4.571 4.840 ( 1.029 -1.100 6.096) 6.279 5.057 ( 7.694 3.052 4.072) 9.225 5.097 ( 9.278 3.346 -5.550) 11.317 5.248 ( 0.533 11.557 6.440) 13.241 5.296 ( 1.934 1.640 4.638) 5.286 5.463 ( 4.831 -1.992 -8.176) 9.704 5.517 ( 2.404 1.275 0.113) 2.724 5.654 ( -4.118 4.456 5.860) 8.435 5.838 ( 2.676 -0.985 3.977) 4.893 5.901 ( 3.059 8.138 2.672) 9.096 5.986 ( -2.070 1.008 -5.916) 6.348 6.051 ( 1.004 -6.248 -2.774) 6.910 6.105 ( -7.082 -5.911 -2.597) 9.584 6.158 ( -3.644 -3.137 -2.855) 5.592 6.208 ( -2.142 -4.970 0.916) 5.489 6.295 ( 4.060 3.340 -2.923) 6.015 6.462 ( -5.053 0.785 -3.235) 6.051 6.617 ( 3.175 -2.565 -3.625) 5.459 6.633 ( 0.913 0.466 -4.415) 4.532 6.675 ( 3.885 -0.626 1.378) 4.170 6.795 ( -6.462 3.738 -0.857) 7.514 6.889 ( -1.749 -1.318 -0.122) 2.193 6.991 ( -2.533 -6.471 -0.903) 7.007 7.064 ( -0.373 -2.397 -1.079) 2.655 7.241 ( 8.099 -0.924 3.600) 8.911 7.299 ( -1.631 5.185 4.125) 6.824 7.408 ( -4.648 1.353 4.546) 6.641 7.727 ( 2.215 1.332 1.715) 3.102 7.767 ( 0.658 -0.272 0.975) 1.207 7.877 ( -0.473 2.764 -1.531) 3.195 8.344 ( -9.542 -5.538 -1.472) 11.131 8.427 ( 3.705 -11.947 -9.125) 15.483 8.806 ( 2.215 -0.657 -1.247) 2.625 8.894 ( -2.771 -0.449 -4.399) 5.219 9.567 ( -0.168 0.296 3.162) 3.180 10.444 ( 1.237 -2.116 -0.827) 2.587 10.612 ( -3.162 1.312 5.527) 6.501 10.699 ( 1.653 -1.398 -7.258) 7.574 10.760 ( 1.470 0.399 3.897) 4.184 10.858 ( -1.763 0.494 -3.036) 3.546 10.935 ( -1.007 3.697 -1.472) 4.104 11.839 ( -0.018 0.762 1.633) 1.802 12.139 ( 1.816 4.501 -1.148) 4.988 12.398 ( -0.601 -2.939 2.060) 3.639 13.044 ( -0.059 -0.482 -0.208) 0.528 13.155 ( 9.734 -0.733 2.444) 10.063 13.356 ( 4.434 1.213 2.314) 5.147 13.450 ( -2.244 14.289 -3.917) 14.985 14.572 ( -1.266 0.679 5.227) 5.421 14.623 ( 2.141 1.626 -0.979) 2.861 15.587 ( -1.649 -2.138 -1.107) 2.918 16.001 ( -2.335 -4.398 -3.761) 6.240 18.402 ( 0.483 0.242 2.807) 2.859 18.466 ( 1.414 2.669 -2.244) 3.763 21.380 ( -1.629 -1.421 1.052) 2.404 26.078 ( 0.092 -0.649 -2.428) 2.515 26.764 ( -0.755 0.764 3.284) 3.456 26.807 ( 1.431 1.662 -1.809) 2.843 28.125 ( 0.243 0.473 0.696) 0.876 29.821 ( -0.006 -0.009 0.001) 0.011 30.468 ( -0.121 -0.474 5.883) 5.904 30.622 ( 3.364 -1.607 -6.809) 7.763 30.705 ( -1.935 6.748 -8.894) 11.331 30.992 ( -6.732 -11.998 11.210) 17.746 31.367 ( 0.646 0.612 0.630) 1.090 31.438 ( 5.407 -0.038 0.915) 5.484 31.808 ( -2.652 2.513 -3.225) 4.873 ======================= Grid point 10 (7/52) ======================= q-point: (-0.57 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 6.380 3.150 -10.660) 12.816 1.353 ( -2.256 -1.581 10.369) 10.728 1.701 ( 1.548 4.465 2.726) 5.455 1.901 ( 8.241 -8.918 0.843) 12.172 2.159 ( 5.948 -3.892 -9.056) 11.512 2.314 ( 2.601 13.018 -6.512) 14.787 2.455 ( 0.409 6.308 -4.552) 7.790 2.613 ( -1.248 -0.078 -1.760) 2.159 2.780 ( -0.634 -4.828 1.498) 5.095 2.880 ( -0.894 14.324 -6.792) 15.878 3.072 ( -4.361 -8.457 -2.991) 9.975 3.225 ( -3.506 1.079 5.520) 6.628 3.318 ( -3.665 -8.943 -2.455) 9.973 3.438 ( -0.771 -0.963 -1.768) 2.156 3.502 ( 0.903 -0.834 1.263) 1.763 3.533 ( 1.694 2.312 3.692) 4.674 3.608 ( 4.134 -1.436 0.821) 4.452 3.613 ( 3.842 -7.963 3.346) 9.453 3.778 ( -8.383 6.661 1.964) 10.886 3.969 ( -5.905 -0.010 -0.125) 5.907 4.096 ( 6.294 -0.992 -2.369) 6.798 4.191 ( -5.135 -7.237 0.549) 8.891 4.346 ( 7.137 -1.606 0.008) 7.316 4.368 ( -10.530 -0.978 -3.046) 11.005 4.455 ( -5.776 2.192 -3.507) 7.104 4.614 ( -1.542 -4.006 5.273) 6.799 4.688 ( -5.625 2.744 -2.387) 6.699 4.783 ( 1.166 -1.340 6.986) 7.208 4.836 ( -3.021 -0.502 2.280) 3.818 4.906 ( 5.982 -1.672 -3.262) 7.015 5.068 ( 12.277 0.189 4.654) 13.131 5.128 ( 11.648 -0.075 1.811) 11.788 5.358 ( 0.208 3.553 1.564) 3.888 5.374 ( 2.469 4.563 -4.466) 6.845 5.424 ( 2.587 5.721 2.699) 6.835 5.603 ( -3.632 7.753 -1.615) 8.713 5.657 ( -1.197 -11.727 -3.168) 12.206 5.777 ( -3.205 -5.256 2.975) 6.837 5.844 ( 2.498 -3.874 -3.520) 5.800 5.965 ( -8.697 4.226 -5.346) 11.049 6.034 ( -1.356 2.992 -5.857) 6.715 6.091 ( 1.713 6.653 4.040) 7.970 6.138 ( -0.434 1.195 0.506) 1.368 6.216 ( -4.062 -4.753 3.044) 6.954 6.293 ( 4.062 -2.202 1.953) 5.016 6.428 ( 0.547 1.248 4.601) 4.799 6.555 ( 0.522 2.092 -3.194) 3.853 6.653 ( 3.211 1.502 -0.207) 3.551 6.675 ( -0.777 1.297 3.212) 3.549 6.801 ( -2.861 -1.593 0.204) 3.280 6.837 ( 3.779 -0.573 -1.321) 4.044 6.930 ( -6.849 -3.009 -1.650) 7.661 7.057 ( -1.920 -4.305 4.808) 6.733 7.251 ( 9.820 -2.116 1.674) 10.184 7.337 ( -10.296 1.278 -3.293) 10.885 7.524 ( -3.582 3.991 -3.669) 6.498 7.685 ( 4.435 -5.167 -2.131) 7.135 7.795 ( 4.172 2.782 1.821) 5.336 7.867 ( -3.545 2.734 -5.097) 6.784 8.193 ( 0.708 -3.548 -3.572) 5.084 8.354 ( 0.633 4.929 4.513) 6.713 8.771 ( 1.268 -1.842 -0.361) 2.266 8.891 ( -1.175 1.281 1.910) 2.583 9.593 ( -0.590 -1.238 0.614) 1.503 10.411 ( 0.528 -1.036 -0.314) 1.204 10.563 ( -0.509 -0.472 -5.786) 5.827 10.687 ( -0.679 3.629 -1.583) 4.017 10.768 ( 2.559 -1.199 -2.291) 3.638 10.875 ( -2.719 1.091 2.891) 4.116 11.003 ( -2.165 -0.929 7.251) 7.624 11.870 ( -0.678 -1.278 2.621) 2.994 12.171 ( 0.085 2.070 -0.856) 2.242 12.391 ( 1.041 -1.457 1.584) 2.391 13.040 ( -0.137 0.032 0.084) 0.164 13.159 ( 11.187 -1.351 0.255) 11.271 13.368 ( 1.265 -1.436 -0.214) 1.926 13.599 ( -2.913 6.598 3.659) 8.087 14.584 ( -1.702 -1.014 -3.813) 4.297 14.655 ( 2.049 -0.168 3.890) 4.400 15.560 ( -1.649 -0.222 -0.114) 1.667 15.918 ( -1.022 0.703 -3.081) 3.321 18.451 ( 1.142 -0.037 1.282) 1.717 18.462 ( 0.123 0.381 1.125) 1.195 21.371 ( -1.977 -1.643 0.493) 2.617 26.063 ( 0.562 0.782 0.480) 1.076 26.798 ( -1.464 -1.265 0.233) 1.949 26.826 ( 0.823 -0.509 4.705) 4.804 28.137 ( 0.064 -0.327 0.589) 0.677 29.821 ( -0.006 -0.003 -0.008) 0.010 30.460 ( 1.074 -0.142 -7.469) 7.547 30.596 ( 2.284 0.721 5.463) 5.965 30.648 ( -2.958 8.512 -12.151) 15.128 30.995 ( -3.400 -10.261 8.520) 13.763 31.382 ( 1.436 2.028 -1.337) 2.822 31.430 ( 5.795 -2.510 0.689) 6.352 31.811 ( -4.502 3.115 -1.348) 5.638 ======================= Grid point 11 (8/52) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 9.987 7.173 -11.242) 16.660 1.537 ( 3.670 -3.892 10.192) 11.511 1.612 ( 2.250 -17.062 -10.458) 20.138 1.836 ( -3.165 -0.728 4.262) 5.358 1.910 ( 7.252 -1.784 -7.251) 10.409 2.315 ( 4.997 -2.420 -6.022) 8.191 2.362 ( -5.979 9.609 -14.538) 18.424 2.598 ( 1.857 6.923 -10.688) 12.869 2.689 ( 5.390 -7.588 -4.960) 10.547 2.880 ( 0.664 -1.231 -4.674) 4.879 3.007 ( -5.923 -3.355 -6.677) 9.535 3.070 ( -3.504 -4.004 1.264) 5.468 3.305 ( -1.393 -0.318 0.845) 1.660 3.461 ( 0.929 -2.972 1.279) 3.366 3.504 ( 0.824 -1.748 3.266) 3.795 3.553 ( 3.433 -1.868 2.263) 4.516 3.606 ( 1.682 3.263 2.112) 4.235 3.723 ( 2.455 4.190 3.957) 6.264 3.910 ( -9.556 8.143 0.971) 12.592 3.996 ( -2.045 0.680 -0.003) 2.155 4.085 ( -0.880 0.760 -0.913) 1.478 4.127 ( -3.672 0.538 3.069) 4.815 4.228 ( 3.386 2.301 -4.395) 6.006 4.410 ( -2.659 -1.821 1.838) 3.710 4.448 ( -4.991 -1.471 0.032) 5.203 4.547 ( -4.085 -0.199 -2.149) 4.620 4.700 ( -6.476 -0.671 -2.921) 7.136 4.737 ( 3.355 -4.108 -1.830) 5.611 4.847 ( 5.919 -3.412 1.960) 7.107 4.888 ( 1.097 0.505 5.374) 5.508 5.082 ( 3.621 -6.709 -3.580) 8.422 5.089 ( 5.424 1.264 -4.455) 7.132 5.301 ( 1.335 -6.400 -6.683) 9.349 5.394 ( 5.945 -6.208 4.917) 9.902 5.426 ( -0.029 1.702 -5.024) 5.305 5.602 ( -1.527 -0.800 6.641) 6.861 5.683 ( 1.334 -2.115 0.124) 2.504 5.754 ( 5.936 -0.502 -4.371) 7.389 5.820 ( -1.384 8.901 2.489) 9.346 5.917 ( -0.010 -1.579 -1.742) 2.351 5.998 ( -1.342 0.341 -1.313) 1.908 6.189 ( -12.237 4.408 1.204) 13.063 6.217 ( 1.619 5.516 3.202) 6.580 6.229 ( -2.679 0.949 4.370) 5.213 6.332 ( 2.889 -1.295 5.928) 6.720 6.516 ( 2.496 -2.011 -0.605) 3.262 6.575 ( -1.761 2.368 -0.168) 2.956 6.667 ( 4.783 2.275 4.946) 7.247 6.714 ( -1.800 -5.386 -0.035) 5.679 6.829 ( -6.850 6.309 2.654) 9.684 6.853 ( -4.962 -0.927 -1.200) 5.188 6.913 ( 1.932 6.703 -1.735) 7.188 7.058 ( -1.888 -2.576 1.016) 3.352 7.209 ( 11.605 -3.800 -0.219) 12.213 7.280 ( -4.725 0.189 -2.996) 5.598 7.414 ( -7.906 -2.465 -6.938) 10.803 7.620 ( 6.657 -3.668 -0.225) 7.604 7.751 ( -0.730 0.473 -7.722) 7.770 7.843 ( -0.385 1.491 -2.954) 3.331 8.218 ( -3.876 4.349 1.502) 6.016 8.602 ( 6.431 12.966 9.576) 17.354 8.748 ( -1.079 -1.426 0.287) 1.811 8.979 ( -1.938 2.598 6.224) 7.018 9.553 ( 0.192 -3.092 -1.597) 3.486 10.388 ( -1.285 -0.469 -2.863) 3.173 10.493 ( 0.277 -0.814 -1.811) 2.005 10.719 ( 1.349 3.801 0.627) 4.082 10.746 ( 1.454 2.727 -1.732) 3.543 10.896 ( -1.851 1.676 -2.222) 3.342 11.097 ( -3.175 -6.491 10.220) 12.516 11.875 ( -1.079 -3.894 2.401) 4.700 12.169 ( -0.263 -0.369 -0.612) 0.762 12.403 ( 3.847 -1.017 1.352) 4.203 13.044 ( 0.351 0.480 -0.101) 0.603 13.140 ( 8.742 -0.858 -0.514) 8.799 13.309 ( 0.807 -4.264 -2.235) 4.881 13.737 ( -1.138 -1.627 10.882) 11.061 14.499 ( -5.689 -0.858 -4.725) 7.445 14.673 ( 6.044 -3.085 1.166) 6.885 15.577 ( -1.654 1.190 1.376) 2.458 15.930 ( -2.131 7.058 -2.758) 7.871 18.423 ( -2.747 -1.955 -1.186) 3.574 18.530 ( 4.648 -0.540 6.043) 7.643 21.354 ( -2.116 -0.937 -0.217) 2.324 26.112 ( 1.694 2.091 3.189) 4.172 26.772 ( -3.737 -3.825 0.571) 5.378 26.905 ( 2.506 -1.625 7.804) 8.356 28.134 ( 0.202 -1.173 0.320) 1.233 29.820 ( -0.012 0.009 -0.010) 0.018 30.347 ( -0.090 1.278 -7.367) 7.477 30.554 ( -4.512 10.441 -16.965) 20.425 30.704 ( 3.639 2.306 5.153) 6.717 30.972 ( -2.209 -9.905 6.145) 11.864 31.361 ( 3.866 0.852 -3.687) 5.410 31.420 ( 0.751 -1.567 1.662) 2.404 31.845 ( -2.593 2.961 0.241) 3.943 ======================= Grid point 12 (9/52) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 12.814 1.527 -6.207) 14.320 1.098 ( 12.875 -16.025 -20.530) 29.052 1.307 ( 3.177 -27.433 -7.712) 28.673 1.844 ( 6.251 -22.458 0.860) 23.328 2.004 ( -2.348 4.905 10.328) 11.672 2.137 ( 5.269 3.309 -13.216) 14.608 2.233 ( -2.363 -1.640 -1.337) 3.172 2.457 ( -0.798 0.559 -11.085) 11.128 2.572 ( 3.450 2.900 -5.486) 7.100 2.747 ( 2.242 -0.852 -6.493) 6.921 2.831 ( -5.832 -3.014 -1.867) 6.825 3.149 ( 1.707 4.403 -1.000) 4.827 3.378 ( 0.771 -0.132 2.135) 2.274 3.382 ( 0.963 -3.525 3.163) 4.833 3.508 ( -3.844 -1.059 2.335) 4.620 3.613 ( -1.795 6.844 -1.036) 7.151 3.719 ( 5.514 4.373 3.047) 7.669 3.760 ( 0.939 -0.340 -0.554) 1.142 3.890 ( -3.264 4.004 -10.293) 11.516 4.054 ( -3.612 5.786 0.353) 6.830 4.126 ( 1.782 0.569 -1.407) 2.341 4.239 ( -10.569 -2.986 3.223) 11.446 4.278 ( 2.297 3.153 7.434) 8.395 4.379 ( -3.671 6.088 1.219) 7.213 4.464 ( -8.293 1.051 -2.291) 8.668 4.555 ( -3.831 1.038 -1.007) 4.095 4.607 ( 1.614 2.275 -2.726) 3.901 4.746 ( 2.564 -7.166 -2.052) 7.882 4.820 ( -0.092 3.831 6.219) 7.305 4.880 ( 9.071 -2.156 -2.996) 9.793 5.020 ( -0.947 0.369 2.956) 3.126 5.058 ( 0.791 -7.429 -2.213) 7.792 5.131 ( 0.447 -5.872 5.644) 8.158 5.320 ( -4.417 -1.165 -7.548) 8.822 5.449 ( -0.516 -3.813 -8.417) 9.255 5.487 ( 9.848 -0.165 7.130) 12.160 5.555 ( 5.901 -7.809 -10.465) 14.329 5.779 ( -0.752 0.083 1.451) 1.636 5.862 ( 5.472 -3.534 5.898) 8.787 6.024 ( 1.242 8.439 -1.094) 8.599 6.107 ( -0.394 4.054 8.041) 9.014 6.166 ( -5.271 -0.493 -5.116) 7.362 6.267 ( -4.983 -3.630 2.807) 6.774 6.340 ( 4.565 2.237 1.750) 5.377 6.433 ( -2.214 -5.396 7.139) 9.219 6.495 ( 0.394 -0.685 1.498) 1.694 6.573 ( 0.317 2.867 1.912) 3.461 6.671 ( -0.040 0.825 0.340) 0.893 6.747 ( 0.615 0.567 -4.989) 5.059 6.805 ( -2.745 6.895 -2.326) 7.778 6.901 ( -2.757 4.118 -2.299) 5.463 6.988 ( -7.849 1.731 4.349) 9.139 7.074 ( 3.167 3.916 -1.778) 5.341 7.165 ( 3.041 1.676 -8.638) 9.310 7.257 ( 1.569 -0.292 1.120) 1.950 7.314 ( -5.164 -5.066 3.717) 8.133 7.549 ( 3.583 -0.888 -7.239) 8.126 7.677 ( 1.237 -1.882 0.775) 2.382 7.789 ( -1.206 0.821 -4.660) 4.883 8.275 ( -5.851 3.422 -1.578) 6.959 8.725 ( 0.963 -0.493 -0.632) 1.253 8.920 ( 2.523 9.512 8.262) 12.849 9.138 ( -6.136 4.757 7.307) 10.661 9.480 ( 1.258 -3.068 -1.944) 3.844 10.310 ( -1.504 -1.710 -4.012) 4.613 10.478 ( 3.602 -1.224 0.880) 3.905 10.775 ( -0.563 4.983 -1.966) 5.387 10.815 ( 1.133 4.196 3.152) 5.369 10.880 ( 0.779 3.163 -2.192) 3.926 11.121 ( -3.905 -8.570 5.939) 11.134 11.842 ( -0.234 -4.275 0.817) 4.358 12.151 ( 0.409 -1.001 -0.218) 1.103 12.380 ( 5.600 -4.280 -0.133) 7.049 13.050 ( 0.658 0.671 -0.162) 0.953 13.123 ( 5.029 -1.023 -0.193) 5.136 13.211 ( 1.600 -3.473 -2.649) 4.652 13.933 ( -0.337 -5.064 22.302) 22.872 14.432 ( -5.937 0.467 -3.323) 6.820 14.616 ( 7.168 -4.975 -0.951) 8.777 15.626 ( -1.332 1.682 2.091) 2.996 15.989 ( -4.336 9.163 -5.148) 11.369 18.373 ( -3.079 -2.813 -0.831) 4.252 18.632 ( 5.458 -1.653 9.269) 10.883 21.344 ( -1.129 0.523 -0.545) 1.358 26.199 ( 2.472 1.845 3.788) 4.885 26.715 ( -4.064 -4.364 -0.238) 5.968 27.040 ( 3.325 -2.144 13.941) 14.492 28.118 ( 0.610 -1.486 0.093) 1.609 29.820 ( -0.014 0.013 -0.005) 0.020 30.281 ( -1.200 2.259 -4.207) 4.924 30.386 ( -5.894 11.166 -25.038) 28.042 30.804 ( 4.647 2.405 3.294) 6.183 30.921 ( -1.863 -8.560 3.477) 9.425 31.313 ( 1.644 -0.472 -2.568) 3.085 31.425 ( 0.219 -0.543 0.680) 0.898 31.893 ( -1.035 2.173 1.443) 2.807 ======================= Grid point 13 (10/52) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 19.613 -20.310 0.000) 28.235 0.673 ( -0.852 -46.481 0.000) 46.489 0.974 ( 37.331 2.294 0.000) 37.401 1.385 ( 24.308 -28.486 0.000) 37.448 2.135 ( -8.662 4.045 -0.000) 9.560 2.179 ( -3.373 6.012 -0.000) 6.893 2.273 ( 0.250 1.868 -0.000) 1.884 2.335 ( -0.421 0.428 -0.000) 0.600 2.541 ( 0.084 0.103 -0.000) 0.132 2.741 ( -13.007 -2.844 -0.000) 13.315 2.802 ( 5.987 7.663 -0.000) 9.724 3.175 ( 5.206 1.108 0.000) 5.323 3.264 ( 2.984 -9.090 0.000) 9.567 3.490 ( -1.639 3.115 -0.000) 3.520 3.624 ( -2.529 7.014 -0.000) 7.456 3.663 ( -7.914 2.745 -0.000) 8.377 3.710 ( -4.187 -0.318 -0.000) 4.199 3.804 ( 2.779 3.199 -0.000) 4.238 3.831 ( 4.456 5.912 -0.000) 7.403 3.994 ( -3.752 -8.805 0.000) 9.571 4.074 ( 3.377 -1.938 0.000) 3.893 4.279 ( 1.609 -4.154 0.000) 4.455 4.360 ( -2.082 6.494 -0.000) 6.820 4.473 ( -11.232 8.297 -0.000) 13.964 4.532 ( -1.932 -0.317 -0.000) 1.958 4.544 ( -5.342 6.324 -0.000) 8.278 4.635 ( 2.554 5.092 -0.000) 5.697 4.741 ( 12.757 -9.132 0.000) 15.689 4.749 ( -1.873 -2.493 0.000) 3.118 4.853 ( 8.196 -9.478 0.000) 12.531 4.998 ( -6.480 9.626 -0.000) 11.604 5.083 ( -11.277 -4.047 -0.000) 11.981 5.168 ( -1.768 0.654 -0.000) 1.885 5.242 ( 1.360 2.438 -0.000) 2.792 5.315 ( 1.846 -5.438 0.000) 5.743 5.375 ( 1.940 -1.556 0.000) 2.487 5.553 ( 12.168 -0.336 0.000) 12.173 5.789 ( -3.215 1.926 -0.000) 3.748 5.810 ( 8.593 -12.792 0.000) 15.410 6.074 ( -2.346 0.763 -0.000) 2.467 6.076 ( -0.516 1.499 -0.000) 1.585 6.226 ( -5.153 1.279 -0.000) 5.309 6.304 ( 7.207 1.654 0.000) 7.395 6.347 ( 1.451 -9.192 0.000) 9.306 6.357 ( -0.466 0.471 -0.000) 0.663 6.522 ( 3.131 1.169 0.000) 3.342 6.598 ( 1.991 -1.702 0.000) 2.619 6.747 ( -5.388 4.779 -0.000) 7.202 6.813 ( -8.147 9.159 -0.000) 12.258 6.837 ( -0.243 -6.647 0.000) 6.651 6.881 ( 5.304 1.532 0.000) 5.521 6.964 ( -2.338 1.853 -0.000) 2.983 7.095 ( -0.859 8.100 -0.000) 8.146 7.135 ( -0.128 0.420 -0.000) 0.439 7.315 ( -4.156 3.505 -0.000) 5.437 7.337 ( 3.557 -3.595 0.000) 5.057 7.413 ( 3.183 -1.496 0.000) 3.517 7.662 ( 0.640 -2.672 0.000) 2.748 7.771 ( -0.518 1.715 -0.000) 1.791 8.276 ( -3.095 1.923 -0.000) 3.644 8.699 ( -3.034 -2.821 -0.000) 4.143 9.060 ( -2.958 1.451 -0.000) 3.295 9.292 ( -7.510 6.190 -0.000) 9.733 9.421 ( 2.352 -2.351 0.000) 3.325 10.254 ( 0.268 -0.927 0.000) 0.965 10.482 ( 5.323 0.139 0.000) 5.325 10.807 ( -2.037 3.462 -0.000) 4.017 10.851 ( -0.526 -1.010 0.000) 1.139 10.966 ( 5.787 7.869 -0.000) 9.767 11.056 ( -4.464 -7.049 0.000) 8.343 11.803 ( 1.767 -1.989 0.000) 2.660 12.141 ( 0.639 -0.557 0.000) 0.848 12.299 ( 4.662 -5.724 0.000) 7.382 13.052 ( -0.620 -0.537 -0.000) 0.820 13.100 ( 1.238 -2.256 0.000) 2.573 13.156 ( 1.274 -1.341 0.000) 1.850 14.233 ( -4.999 4.819 -0.000) 6.944 14.423 ( -1.873 2.640 -0.000) 3.237 14.526 ( 4.733 -5.461 0.000) 7.227 15.670 ( -1.162 1.202 -0.000) 1.672 16.005 ( -4.000 4.012 -0.000) 5.665 18.337 ( -1.125 -0.807 -0.000) 1.385 18.733 ( -0.141 -1.032 0.000) 1.042 21.360 ( 1.726 2.225 -0.000) 2.816 26.237 ( -1.648 -1.902 0.000) 2.517 26.679 ( 0.868 0.424 0.000) 0.966 27.244 ( -0.354 3.209 -0.000) 3.229 28.101 ( 1.036 -0.995 0.000) 1.436 29.821 ( -0.008 0.008 -0.000) 0.012 30.139 ( -0.476 0.391 -0.000) 0.616 30.277 ( -1.581 1.722 -0.000) 2.337 30.854 ( -1.383 -4.879 0.000) 5.071 30.858 ( 5.054 1.152 0.000) 5.184 31.280 ( -0.234 -1.110 0.000) 1.134 31.428 ( 0.978 0.219 0.000) 1.002 31.937 ( -2.236 1.291 -0.000) 2.582 ======================= Grid point 15 (11/52) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -4.295 5.210 8.721) 11.029 1.316 ( 2.628 -4.103 -9.990) 11.115 1.550 ( 8.102 12.182 8.594) 16.967 1.732 ( 7.084 -2.045 -0.950) 7.435 2.089 ( -2.242 6.328 10.856) 12.764 2.312 ( 7.394 3.250 1.015) 8.141 2.443 ( 8.575 1.131 0.300) 8.654 2.727 ( 1.082 0.716 3.987) 4.193 2.775 ( 2.900 2.114 2.382) 4.307 2.935 ( 1.604 -7.189 4.355) 8.557 2.971 ( -8.211 -1.628 -0.545) 8.388 3.197 ( -0.860 -3.602 2.281) 4.349 3.358 ( -3.688 -0.989 4.499) 5.901 3.375 ( 4.705 3.341 -1.721) 6.022 3.458 ( -1.048 -2.351 1.290) 2.879 3.534 ( -1.393 2.157 -4.345) 5.047 3.671 ( -10.830 0.442 2.111) 11.042 3.717 ( -2.593 1.309 -2.306) 3.709 3.903 ( -0.008 -2.420 -9.859) 10.152 3.954 ( 3.648 -7.101 -1.864) 8.198 4.106 ( -7.903 -2.493 2.265) 8.591 4.211 ( -9.011 0.131 3.651) 9.723 4.343 ( 0.554 3.150 4.004) 5.125 4.451 ( -1.501 -4.846 5.286) 7.327 4.467 ( 2.074 1.652 3.583) 4.458 4.574 ( -3.850 -0.203 -2.459) 4.572 4.612 ( -0.548 -11.444 -1.115) 11.511 4.704 ( 4.907 -0.270 -7.662) 9.102 4.832 ( 0.693 -0.945 6.465) 6.570 4.879 ( 0.383 0.563 3.308) 3.378 5.031 ( 3.660 12.573 1.905) 13.233 5.128 ( 7.541 8.774 -3.912) 12.213 5.204 ( 8.401 -0.200 3.993) 9.304 5.297 ( 5.514 2.407 4.680) 7.622 5.493 ( 1.515 3.745 0.378) 4.058 5.508 ( -3.010 2.099 -4.848) 6.080 5.669 ( 2.114 -5.841 1.993) 6.524 5.825 ( -2.050 4.410 3.876) 6.219 5.851 ( 4.575 1.864 2.284) 5.442 5.933 ( -2.694 -0.736 -1.236) 3.054 6.095 ( -3.897 -0.378 1.626) 4.240 6.140 ( 1.331 -3.491 -4.707) 6.010 6.191 ( -0.707 -6.290 -4.808) 7.949 6.256 ( -4.715 -2.888 -2.406) 6.030 6.261 ( -0.519 1.705 -0.688) 1.911 6.445 ( 3.042 -2.346 -2.109) 4.383 6.592 ( -1.739 3.198 -5.353) 6.473 6.638 ( -3.238 6.119 -1.745) 7.139 6.684 ( 1.928 2.090 3.231) 4.304 6.773 ( 0.475 -9.734 -4.977) 10.943 6.891 ( -0.165 -1.823 0.955) 2.064 7.002 ( -3.620 1.073 -6.520) 7.534 7.035 ( -7.099 -3.328 1.482) 7.979 7.214 ( 2.294 8.350 5.056) 10.027 7.340 ( 1.574 -4.652 5.991) 7.747 7.448 ( 5.930 -3.579 3.612) 7.811 7.651 ( -3.764 3.668 2.227) 5.707 7.817 ( 1.924 0.555 2.268) 3.026 7.857 ( 1.769 -0.217 -1.644) 2.425 8.284 ( -8.853 -4.275 -3.102) 10.309 8.532 ( -6.132 -2.379 -12.695) 14.298 8.771 ( -1.621 2.565 2.157) 3.723 8.905 ( -0.005 -2.210 -5.161) 5.615 9.567 ( 0.260 -0.211 3.183) 3.200 10.447 ( -2.844 1.382 1.391) 3.455 10.567 ( -0.955 -2.634 2.542) 3.783 10.724 ( 1.617 1.496 -4.865) 5.341 10.768 ( -0.236 2.014 4.758) 5.172 10.841 ( 0.278 -2.826 -4.504) 5.324 10.951 ( 3.792 -0.937 -1.254) 4.103 11.839 ( 0.829 -0.029 1.544) 1.752 12.128 ( 3.741 1.971 -1.206) 4.397 12.415 ( -1.878 -0.978 1.731) 2.735 13.046 ( -0.287 -0.209 -0.451) 0.574 13.160 ( -0.639 10.896 1.847) 11.070 13.322 ( 1.906 1.775 3.129) 4.071 13.478 ( 13.667 -0.382 -4.344) 14.346 14.568 ( 0.231 -1.237 4.977) 5.133 14.624 ( 1.818 2.103 -0.621) 2.849 15.587 ( -2.131 -1.659 -1.038) 2.893 16.000 ( -4.427 -2.335 -3.750) 6.253 18.426 ( 1.877 -0.538 2.534) 3.199 18.445 ( 1.259 2.440 -2.276) 3.566 21.376 ( -1.774 -1.634 1.518) 2.850 26.080 ( -0.447 0.094 -2.760) 2.797 26.765 ( 0.908 -0.825 3.488) 3.697 26.804 ( 1.301 1.497 -1.655) 2.583 28.125 ( 0.464 0.242 0.706) 0.879 29.821 ( -0.010 -0.006 0.002) 0.012 30.467 ( -0.645 -0.150 6.129) 6.165 30.618 ( -0.908 3.144 -8.148) 8.781 30.716 ( 6.852 -1.665 -7.848) 10.550 30.980 ( -12.786 -6.545 11.232) 18.234 31.368 ( 1.298 0.846 -1.579) 2.213 31.442 ( -0.848 4.916 3.845) 6.298 31.810 ( 2.861 -2.567 -4.014) 5.558 ======================= Grid point 16 (12/52) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -0.275 4.209 -16.768) 17.291 1.394 ( 2.767 -3.523 13.135) 13.878 1.705 ( 1.606 -0.121 0.423) 1.665 1.869 ( 1.415 17.792 0.205) 17.849 2.267 ( 8.016 -1.839 -1.235) 8.317 2.315 ( 7.299 1.513 -14.552) 16.350 2.404 ( 5.367 13.430 0.852) 14.488 2.691 ( 3.335 -7.364 -6.982) 10.682 2.755 ( -2.487 -0.911 -2.508) 3.648 2.836 ( 3.425 -7.502 0.851) 8.291 3.045 ( -8.183 7.524 4.474) 11.983 3.175 ( 0.040 -6.075 -0.913) 6.143 3.362 ( -10.923 -0.607 3.134) 11.380 3.393 ( -3.915 -6.226 0.410) 7.366 3.483 ( 4.048 6.906 0.791) 8.044 3.519 ( -1.055 3.031 0.187) 3.215 3.663 ( 3.821 -3.789 -2.020) 5.748 3.721 ( -0.689 -2.503 -3.092) 4.037 3.747 ( -3.726 -5.906 8.052) 10.658 3.919 ( 0.591 0.119 2.203) 2.284 4.137 ( -2.662 -0.308 2.380) 3.584 4.174 ( -7.961 -2.392 -5.976) 10.238 4.295 ( -7.477 -10.464 -5.435) 13.962 4.360 ( -1.677 0.541 -2.263) 2.868 4.477 ( -0.655 -9.122 3.825) 9.913 4.595 ( 0.963 3.891 -2.735) 4.852 4.611 ( -1.839 2.023 4.347) 5.135 4.770 ( 0.935 4.290 7.363) 8.573 4.851 ( -1.286 -6.023 3.205) 6.943 5.007 ( 6.596 3.740 4.713) 8.927 5.133 ( 0.477 9.621 0.306) 9.638 5.231 ( 8.340 4.204 6.383) 11.312 5.322 ( 4.246 -0.049 -0.051) 4.246 5.375 ( 0.456 7.877 0.343) 7.898 5.452 ( 8.226 -2.205 -4.019) 9.417 5.500 ( 2.961 2.691 -6.958) 8.026 5.666 ( -6.615 6.728 -0.232) 9.438 5.719 ( -6.110 -6.453 -2.272) 9.172 5.874 ( -0.214 -2.254 -4.692) 5.210 5.966 ( 2.052 -6.049 -5.474) 8.412 6.041 ( 0.986 -2.508 1.462) 3.066 6.074 ( 1.951 0.011 3.947) 4.403 6.129 ( -1.105 -1.201 -0.065) 1.633 6.210 ( -0.001 1.731 5.279) 5.555 6.339 ( 2.863 4.984 0.204) 5.751 6.415 ( -1.597 -0.199 1.600) 2.270 6.529 ( -2.804 0.645 -3.491) 4.524 6.576 ( -0.218 -4.286 -3.451) 5.506 6.738 ( -5.577 -0.518 3.030) 6.368 6.774 ( 3.857 2.790 2.604) 5.426 6.880 ( -0.240 -0.486 -1.590) 1.680 6.915 ( -1.599 -2.739 -2.595) 4.098 7.053 ( -6.240 -2.755 6.913) 9.712 7.209 ( -6.338 -2.659 -3.204) 7.583 7.402 ( 3.090 -1.874 -1.701) 3.994 7.495 ( 6.597 -1.231 5.698) 8.803 7.709 ( -1.037 4.529 -0.099) 4.647 7.788 ( -0.439 3.417 -7.308) 8.079 7.849 ( 4.619 -0.339 0.726) 4.688 8.236 ( 0.011 0.638 -8.637) 8.661 8.306 ( -3.691 -2.401 0.073) 4.404 8.820 ( 1.093 -1.647 0.132) 1.980 8.850 ( -1.389 1.285 1.484) 2.405 9.599 ( -1.000 -1.147 1.805) 2.361 10.443 ( 0.615 -1.774 -0.905) 2.084 10.592 ( 0.675 -2.909 -6.673) 7.311 10.610 ( -0.987 4.842 0.743) 4.997 10.801 ( 0.639 2.532 -2.841) 3.859 10.839 ( 1.495 -0.979 0.277) 1.808 10.993 ( -2.527 -2.427 10.436) 11.008 11.872 ( -1.187 -1.068 3.334) 3.696 12.146 ( 1.436 2.298 -0.852) 2.840 12.423 ( 0.317 -0.651 1.979) 2.107 13.038 ( -0.187 -0.080 -0.067) 0.214 13.347 ( -0.764 8.778 -4.291) 9.801 13.350 ( 9.542 -1.064 4.270) 10.508 13.465 ( 0.973 2.406 3.673) 4.497 14.583 ( -0.850 -1.347 -5.054) 5.300 14.666 ( 0.837 1.454 6.575) 6.786 15.549 ( -1.356 -1.548 -0.612) 2.146 15.908 ( -1.139 -1.122 -4.656) 4.923 18.433 ( -0.934 0.847 -2.246) 2.575 18.485 ( 2.253 0.663 4.828) 5.369 21.370 ( -2.321 -2.610 1.401) 3.764 26.060 ( 0.599 0.790 -0.134) 1.000 26.794 ( -1.412 -1.122 0.044) 1.804 26.839 ( 0.382 -0.121 6.338) 6.351 28.140 ( -0.074 -0.085 0.919) 0.926 29.821 ( -0.007 -0.008 -0.010) 0.014 30.498 ( 3.289 -1.003 -6.382) 7.250 30.526 ( -2.081 4.318 -9.915) 11.013 30.627 ( 3.741 0.968 1.682) 4.214 31.033 ( -8.133 -7.126 8.159) 13.546 31.367 ( 1.508 2.946 -2.009) 3.872 31.559 ( 5.203 0.465 4.106) 6.644 31.702 ( -3.396 -0.372 -4.895) 5.969 ======================= Grid point 17 (13/52) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 3.197 8.456 -10.751) 14.047 1.580 ( 3.490 2.315 12.373) 13.062 1.701 ( 0.570 2.579 -5.924) 6.486 1.895 ( -1.920 -8.007 -7.066) 10.851 2.109 ( 0.765 13.048 -13.022) 18.450 2.205 ( 17.583 -6.809 -3.803) 19.235 2.446 ( 6.039 -4.686 -11.025) 13.416 2.537 ( 4.247 9.311 -10.138) 14.406 2.695 ( -3.733 1.968 -6.087) 7.406 2.792 ( -6.761 5.558 2.380) 9.070 2.961 ( -3.649 -9.089 -3.853) 10.525 3.231 ( -4.154 -8.020 -0.591) 9.051 3.365 ( 2.310 -6.633 7.695) 10.419 3.414 ( -0.505 3.533 6.083) 7.053 3.510 ( -2.138 6.777 0.036) 7.106 3.642 ( 1.636 -0.734 5.669) 5.945 3.647 ( 2.056 -3.704 -1.361) 4.449 3.715 ( 2.767 -0.758 2.154) 3.587 3.763 ( -2.517 -2.039 7.162) 7.860 3.940 ( -1.844 1.002 -2.968) 3.635 4.053 ( -3.565 -1.798 -3.372) 5.227 4.075 ( -3.065 0.326 -2.881) 4.219 4.238 ( -2.330 0.632 4.634) 5.226 4.351 ( -6.231 -0.481 1.356) 6.395 4.433 ( -3.669 -6.300 3.802) 8.222 4.551 ( -0.742 -1.869 -5.434) 5.795 4.650 ( -2.054 -1.313 0.065) 2.439 4.794 ( -0.231 -1.265 -5.483) 5.632 4.876 ( -1.676 -0.706 4.016) 4.408 5.007 ( 8.389 -5.160 -2.241) 10.100 5.181 ( -0.833 -7.403 -8.172) 11.058 5.196 ( 4.854 5.692 -3.805) 8.392 5.322 ( 3.336 -2.300 0.116) 4.054 5.424 ( 0.351 5.853 -5.951) 8.354 5.476 ( 3.057 6.263 -2.348) 7.354 5.558 ( 0.402 0.841 1.060) 1.412 5.661 ( 2.036 1.413 11.908) 12.163 5.731 ( -9.005 4.161 -3.903) 10.660 5.809 ( -3.450 6.631 0.892) 7.528 5.854 ( 2.424 -2.685 -2.878) 4.622 5.984 ( 6.787 -6.080 3.431) 9.736 6.160 ( -5.549 -3.173 4.133) 7.611 6.185 ( 4.976 4.583 3.635) 7.679 6.236 ( 3.813 -7.345 -0.266) 8.280 6.383 ( -3.662 5.677 -2.052) 7.061 6.426 ( 1.657 2.528 3.746) 4.814 6.557 ( -0.651 1.123 -0.141) 1.306 6.621 ( -5.033 5.662 3.222) 8.232 6.735 ( -7.490 -2.536 2.313) 8.239 6.784 ( -0.374 -2.142 1.469) 2.624 6.818 ( 2.119 -5.082 -3.846) 6.716 6.893 ( 3.110 2.027 1.212) 3.905 7.061 ( -4.777 -3.936 -4.281) 7.526 7.224 ( -6.398 -0.168 9.411) 11.381 7.267 ( -2.976 -2.229 -6.849) 7.793 7.520 ( 13.189 -3.682 0.912) 13.724 7.661 ( -1.203 1.408 -8.097) 8.306 7.775 ( 3.166 0.488 -3.120) 4.472 7.846 ( 4.604 0.989 -2.437) 5.302 8.120 ( -5.178 2.515 -2.486) 6.271 8.469 ( 1.100 10.979 7.152) 13.149 8.783 ( 1.008 -2.718 -0.146) 2.902 8.926 ( -1.438 2.204 4.358) 5.091 9.589 ( -0.755 -2.410 0.120) 2.528 10.388 ( -1.219 -1.830 -3.205) 3.887 10.515 ( 0.479 -1.678 0.964) 1.994 10.677 ( 1.689 4.951 -0.681) 5.275 10.763 ( 4.223 0.622 -2.920) 5.171 10.851 ( 0.888 3.633 -1.694) 4.105 11.112 ( -6.368 -5.604 10.698) 13.653 11.897 ( -2.739 -3.227 3.225) 5.321 12.152 ( -0.580 0.843 -1.034) 1.455 12.478 ( 5.337 1.023 4.576) 7.104 13.041 ( 0.033 0.174 0.213) 0.277 13.278 ( 5.437 -2.829 -2.349) 6.564 13.385 ( 2.826 -3.284 -0.326) 4.345 13.642 ( -2.815 8.627 6.405) 11.107 14.456 ( -3.404 -2.273 -7.013) 8.120 14.772 ( 3.831 -0.425 5.054) 6.356 15.542 ( -1.681 0.126 1.263) 2.106 15.840 ( -0.834 2.679 -5.311) 6.006 18.401 ( -2.660 -0.709 -1.881) 3.334 18.584 ( 3.613 1.159 6.201) 7.270 21.351 ( -1.983 -2.631 0.807) 3.392 26.105 ( 1.697 2.460 3.059) 4.276 26.770 ( -3.706 -3.510 0.692) 5.151 26.945 ( 1.602 -0.421 7.780) 7.954 28.148 ( -0.107 -0.738 0.797) 1.092 29.820 ( -0.012 -0.003 -0.020) 0.024 30.345 ( 1.261 -0.076 -9.592) 9.675 30.411 ( -2.107 4.452 -12.839) 13.751 30.723 ( 4.411 3.380 4.615) 7.223 31.041 ( -5.740 -7.963 5.993) 11.501 31.374 ( 2.131 3.158 -2.995) 4.847 31.506 ( 3.955 -5.701 -1.754) 7.157 31.740 ( -3.532 5.491 1.482) 6.695 ======================= Grid point 18 (14/52) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 1.655 4.804 -4.015) 6.476 1.417 ( 5.717 -11.497 -17.346) 21.581 1.769 ( 4.876 8.265 0.744) 9.625 1.868 ( 2.158 -9.755 4.697) 11.040 1.926 ( 3.037 -11.589 0.030) 11.981 2.140 ( -0.835 6.173 -5.812) 8.519 2.267 ( 4.119 -0.246 -7.134) 8.241 2.445 ( 1.387 3.933 -8.212) 9.210 2.634 ( 4.271 3.343 -8.603) 10.170 2.813 ( -5.641 -5.772 -0.609) 8.094 2.979 ( 1.653 4.468 3.162) 5.718 3.078 ( 2.804 -9.925 0.646) 10.334 3.300 ( -1.628 -3.298 1.113) 3.843 3.497 ( 2.002 -2.235 -5.871) 6.593 3.547 ( 1.299 0.894 4.258) 4.541 3.574 ( 3.174 -7.614 0.604) 8.271 3.708 ( 3.218 7.681 3.556) 9.055 3.766 ( -1.906 -1.283 -2.429) 3.344 3.833 ( -5.484 4.928 -1.928) 7.620 3.855 ( 0.935 0.079 1.397) 1.683 4.106 ( 0.184 3.268 1.264) 3.508 4.208 ( 0.856 8.412 9.121) 12.438 4.256 ( -0.556 -5.085 0.027) 5.116 4.353 ( -5.630 -7.409 -1.700) 9.459 4.372 ( -6.696 -1.102 0.217) 6.789 4.484 ( -2.671 0.125 -0.691) 2.762 4.603 ( 1.965 2.920 -0.930) 3.640 4.746 ( -3.620 1.812 1.340) 4.264 4.831 ( -0.150 -4.966 -6.330) 8.047 4.952 ( -0.460 0.758 0.896) 1.260 5.032 ( -0.133 -1.795 -1.891) 2.610 5.170 ( 5.779 -2.771 -3.434) 7.271 5.257 ( 0.084 -9.088 1.698) 9.246 5.309 ( 1.856 -1.265 -5.510) 5.950 5.487 ( -1.674 -1.995 -7.127) 7.588 5.557 ( 4.880 5.505 2.317) 7.713 5.694 ( 2.965 0.632 -9.349) 9.828 5.792 ( 0.384 -2.261 -0.567) 2.363 5.890 ( -12.755 9.722 1.358) 16.095 6.006 ( 1.103 -2.910 9.150) 9.664 6.019 ( 10.171 3.382 9.765) 14.500 6.098 ( -2.252 -3.878 3.341) 5.592 6.227 ( -4.619 -3.934 2.984) 6.762 6.323 ( 5.215 7.092 3.719) 9.556 6.422 ( -1.313 4.010 1.494) 4.476 6.494 ( 0.288 -0.016 -3.333) 3.345 6.544 ( -3.170 4.080 1.927) 5.514 6.667 ( -1.277 0.694 -7.182) 7.328 6.699 ( -2.696 -5.488 2.854) 6.748 6.765 ( -0.680 -1.056 1.325) 1.826 6.845 ( -2.528 -1.237 -1.219) 3.067 6.898 ( -2.066 6.107 -4.258) 7.727 6.939 ( -3.828 2.764 -0.796) 4.788 7.197 ( -6.902 0.886 -1.841) 7.198 7.359 ( 2.565 -4.957 7.145) 9.067 7.444 ( 18.687 -5.436 0.765) 19.477 7.566 ( 2.032 2.100 -6.655) 7.268 7.717 ( -1.836 -2.586 -0.851) 3.283 7.793 ( 4.215 0.381 -5.339) 6.813 8.155 ( -7.201 3.055 -0.176) 7.824 8.716 ( -5.894 0.852 3.824) 7.077 8.783 ( 3.170 10.720 2.068) 11.369 9.024 ( -4.011 1.299 4.295) 6.019 9.546 ( 1.188 -3.100 -0.594) 3.373 10.314 ( -1.995 -2.342 -2.402) 3.903 10.533 ( 1.223 -0.995 2.437) 2.902 10.699 ( -0.600 4.125 -3.606) 5.511 10.806 ( 9.221 6.514 1.955) 11.458 10.866 ( 1.649 2.148 -1.111) 2.927 11.151 ( -8.025 -7.891 5.859) 12.688 11.882 ( -2.159 -3.867 1.276) 4.609 12.144 ( -0.954 0.675 -1.053) 1.573 12.549 ( 9.966 -3.029 4.615) 11.392 13.047 ( 0.219 0.288 0.061) 0.368 13.213 ( 3.021 -3.166 -0.907) 4.469 13.299 ( 2.464 -4.821 -2.420) 5.930 13.857 ( -5.595 6.805 8.146) 11.999 14.348 ( -4.470 0.529 -4.578) 6.421 14.787 ( 6.841 -4.954 1.572) 8.591 15.589 ( -1.766 0.852 3.334) 3.868 15.820 ( -3.645 6.855 -5.644) 9.599 18.360 ( -3.061 -1.700 -1.121) 3.677 18.693 ( 3.338 0.744 5.822) 6.752 21.334 ( -0.348 -0.555 0.198) 0.685 26.201 ( 2.002 2.406 4.065) 5.130 26.720 ( -3.961 -4.286 -0.053) 5.836 27.069 ( 1.779 1.132 7.911) 8.188 28.144 ( 0.412 -1.168 0.425) 1.309 29.820 ( -0.024 0.013 -0.013) 0.030 30.231 ( -2.004 1.847 -7.443) 7.926 30.258 ( -0.941 2.797 -11.833) 12.195 30.836 ( 6.253 4.206 3.080) 8.141 30.999 ( -4.476 -8.887 3.339) 10.496 31.342 ( 1.601 -0.147 -3.376) 3.739 31.442 ( 0.778 -1.217 -0.362) 1.489 31.828 ( -1.714 3.696 1.495) 4.340 ======================= Grid point 19 (15/52) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -6.822 -6.066 -0.000) 9.129 1.039 ( 12.739 -16.755 0.000) 21.048 1.445 ( 20.086 -25.754 0.000) 32.661 1.924 ( -9.640 6.402 -0.000) 11.572 2.027 ( -5.640 6.875 -0.000) 8.893 2.109 ( 13.228 -5.417 0.000) 14.294 2.234 ( 1.283 4.275 -0.000) 4.464 2.402 ( 11.879 -4.393 0.000) 12.665 2.555 ( 0.573 -0.959 0.000) 1.117 2.700 ( -1.566 -13.063 0.000) 13.157 2.846 ( 9.607 -3.799 0.000) 10.330 3.174 ( 2.440 6.877 -0.000) 7.297 3.358 ( -7.180 7.556 -0.000) 10.424 3.453 ( 3.028 -10.594 0.000) 11.018 3.515 ( 1.601 8.679 -0.000) 8.826 3.569 ( -2.214 -0.775 -0.000) 2.346 3.672 ( -3.410 -2.743 -0.000) 4.376 3.800 ( 3.400 2.745 0.000) 4.370 3.862 ( 6.185 1.755 0.000) 6.429 3.987 ( -7.603 13.328 -0.000) 15.344 4.084 ( -4.518 -12.548 0.000) 13.337 4.202 ( -5.612 -0.412 -0.000) 5.627 4.245 ( -2.618 0.273 -0.000) 2.632 4.384 ( -5.733 6.594 -0.000) 8.738 4.400 ( 7.752 5.030 0.000) 9.241 4.496 ( -2.286 1.186 -0.000) 2.576 4.661 ( 3.579 1.300 0.000) 3.808 4.743 ( -4.448 -2.429 -0.000) 5.069 4.829 ( -3.027 4.729 -0.000) 5.615 4.941 ( 0.780 -3.971 0.000) 4.047 5.005 ( -5.273 1.039 -0.000) 5.374 5.068 ( 6.853 -7.114 0.000) 9.878 5.152 ( -4.422 -6.840 0.000) 8.145 5.268 ( 5.590 0.999 0.000) 5.679 5.372 ( 0.124 -3.991 0.000) 3.993 5.546 ( 8.231 -6.494 0.000) 10.484 5.659 ( 5.180 3.345 0.000) 6.167 5.748 ( -1.833 -2.434 0.000) 3.047 5.990 ( 0.864 1.433 -0.000) 1.673 6.014 ( -7.258 -2.262 -0.000) 7.602 6.051 ( 4.146 2.619 0.000) 4.904 6.166 ( -7.701 -5.814 -0.000) 9.649 6.300 ( 2.075 5.543 -0.000) 5.919 6.397 ( 9.562 2.586 0.000) 9.906 6.492 ( -0.045 4.053 -0.000) 4.053 6.518 ( 2.173 -10.865 0.000) 11.080 6.575 ( -5.014 9.218 -0.000) 10.493 6.611 ( -6.120 3.837 -0.000) 7.224 6.679 ( -3.417 -2.272 -0.000) 4.103 6.716 ( 0.830 5.978 -0.000) 6.035 6.859 ( -8.706 3.173 -0.000) 9.266 6.920 ( -5.290 0.638 -0.000) 5.328 7.056 ( 0.250 8.688 -0.000) 8.692 7.205 ( -7.579 2.050 -0.000) 7.851 7.253 ( 20.506 -8.317 0.000) 22.129 7.476 ( 8.010 -5.455 0.000) 9.691 7.488 ( 5.517 -0.022 0.000) 5.517 7.659 ( -5.906 -2.183 -0.000) 6.296 7.767 ( 3.121 1.260 0.000) 3.366 8.183 ( -6.700 2.112 -0.000) 7.025 8.693 ( -4.691 -3.684 -0.000) 5.965 8.981 ( -2.556 7.274 -0.000) 7.710 9.079 ( -9.323 3.697 -0.000) 10.029 9.497 ( 2.996 -2.969 0.000) 4.218 10.266 ( -0.219 -1.129 0.000) 1.151 10.549 ( 3.487 0.310 0.000) 3.501 10.722 ( -2.347 3.961 -0.000) 4.604 10.859 ( -0.711 -1.335 0.000) 1.513 10.953 ( 11.644 10.507 0.000) 15.684 11.080 ( -8.560 -8.986 0.000) 12.411 11.850 ( 0.978 -1.777 0.000) 2.028 12.144 ( -0.347 0.647 -0.000) 0.734 12.502 ( 9.436 -9.000 0.000) 13.040 13.049 ( -0.317 -0.178 -0.000) 0.363 13.162 ( 1.008 -3.852 0.000) 3.982 13.218 ( 3.055 -3.332 0.000) 4.520 14.047 ( -8.690 8.258 -0.000) 11.988 14.344 ( -2.805 3.873 -0.000) 4.782 14.704 ( 7.006 -7.925 0.000) 10.578 15.637 ( -1.021 1.189 -0.000) 1.567 15.859 ( -6.334 6.405 -0.000) 9.008 18.331 ( -1.509 -0.926 -0.000) 1.770 18.748 ( -0.100 -1.211 0.000) 1.215 21.351 ( 2.079 2.724 -0.000) 3.427 26.242 ( -2.028 -2.452 0.000) 3.182 26.685 ( 1.020 0.524 0.000) 1.146 27.188 ( -0.313 3.891 -0.000) 3.904 28.132 ( 1.188 -1.047 0.000) 1.583 29.820 ( -0.023 0.023 -0.000) 0.032 30.129 ( -0.416 0.006 -0.000) 0.416 30.225 ( -1.688 2.253 -0.000) 2.815 30.908 ( -1.931 -5.957 0.000) 6.262 30.917 ( 6.055 1.679 0.000) 6.284 31.299 ( -0.041 -1.877 0.000) 1.877 31.439 ( 1.394 0.662 0.000) 1.543 31.877 ( -3.192 1.721 -0.000) 3.626 ======================= Grid point 20 (16/52) ======================= q-point: (-0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -1.684 -17.608 8.651) 19.691 1.148 ( 14.945 -12.813 28.173) 34.369 1.374 ( 15.514 1.071 6.277) 16.770 1.865 ( 27.127 -7.346 -3.859) 28.367 2.014 ( -5.238 2.106 -9.722) 11.242 2.059 ( -2.762 -2.908 8.143) 9.077 2.296 ( 7.163 -3.833 0.089) 8.125 2.473 ( -1.222 2.411 11.897) 12.200 2.587 ( 0.358 -3.363 8.530) 9.176 2.629 ( -7.764 0.742 3.737) 8.649 2.909 ( 4.131 3.994 5.639) 8.050 3.241 ( 1.945 1.391 -0.086) 2.392 3.300 ( 5.373 -8.212 -0.118) 9.815 3.413 ( -3.950 1.072 -2.148) 4.622 3.470 ( -0.743 5.946 -8.027) 10.017 3.667 ( -0.672 0.190 2.832) 2.917 3.709 ( -5.338 -1.346 1.617) 5.738 3.849 ( -3.631 -10.206 -1.616) 10.952 3.892 ( -2.466 6.608 7.776) 10.498 3.997 ( 0.634 6.315 2.331) 6.761 4.065 ( -4.641 1.515 -3.850) 6.218 4.179 ( 0.467 2.799 -2.171) 3.573 4.396 ( -7.532 6.653 7.275) 12.406 4.434 ( 4.031 7.682 -4.672) 9.853 4.444 ( 1.962 0.613 -5.808) 6.161 4.485 ( -9.242 3.003 -0.197) 9.720 4.618 ( 1.276 -5.739 -3.122) 6.657 4.678 ( -1.226 1.838 -0.656) 2.305 4.863 ( -3.975 4.316 -1.690) 6.106 4.906 ( 1.772 -10.005 6.047) 11.824 4.972 ( -1.054 -6.687 2.139) 7.100 5.038 ( 11.405 0.027 2.063) 11.590 5.100 ( 0.576 4.591 -5.835) 7.447 5.323 ( 1.477 -0.943 3.983) 4.352 5.407 ( 1.262 -0.413 7.480) 7.597 5.493 ( 6.011 -6.869 2.439) 9.448 5.629 ( 5.198 -3.234 -0.461) 6.139 5.754 ( -1.247 0.598 -1.244) 1.860 5.885 ( 6.712 -5.890 -2.563) 9.290 6.050 ( -8.238 -2.379 4.544) 9.705 6.089 ( -3.659 1.424 -2.574) 4.695 6.153 ( -0.943 4.841 1.018) 5.036 6.221 ( -0.409 6.820 -7.830) 10.392 6.323 ( 0.811 -6.945 -5.372) 8.817 6.459 ( 7.443 0.123 -2.187) 7.758 6.538 ( 2.615 1.048 -0.940) 2.970 6.610 ( -1.525 -2.750 0.097) 3.146 6.666 ( -5.781 3.616 -0.911) 6.880 6.719 ( -0.426 1.317 1.362) 1.942 6.802 ( -5.619 3.489 0.151) 6.616 6.860 ( -4.532 3.642 0.218) 5.818 7.011 ( -5.242 -1.539 10.155) 11.532 7.114 ( 1.815 6.907 -3.970) 8.171 7.188 ( 0.569 -4.998 -4.176) 6.538 7.226 ( -1.709 -0.521 -0.309) 1.813 7.375 ( 9.613 3.101 -0.804) 10.132 7.562 ( 2.180 -6.369 6.916) 9.652 7.661 ( -0.647 2.174 3.229) 3.946 7.808 ( 1.349 0.401 3.399) 3.679 8.260 ( -5.785 7.602 3.207) 10.077 8.624 ( -7.192 -4.267 -1.635) 8.521 8.945 ( -4.983 -2.564 -5.184) 7.635 9.120 ( -6.922 6.732 -7.066) 11.966 9.480 ( 3.201 -1.347 1.917) 3.967 10.306 ( 0.907 1.149 5.417) 5.611 10.515 ( 2.997 -2.087 -2.899) 4.663 10.787 ( -3.818 -0.433 0.169) 3.847 10.845 ( -0.754 2.102 2.429) 3.299 10.928 ( -6.078 -7.065 -4.479) 10.340 11.060 ( 8.996 8.043 -4.117) 12.750 11.837 ( 3.722 0.219 -0.626) 3.781 12.155 ( 1.185 -0.311 0.412) 1.293 12.370 ( 4.376 -6.298 -0.518) 7.686 13.040 ( -1.139 -1.668 0.472) 2.074 13.105 ( 0.066 -4.163 0.279) 4.172 13.217 ( 3.619 -1.624 3.526) 5.307 13.929 ( 4.327 0.510 -22.640) 23.056 14.434 ( 0.326 5.512 2.896) 6.235 14.617 ( 4.368 -6.820 1.610) 8.257 15.627 ( -1.536 1.310 -2.113) 2.922 15.989 ( -9.128 4.336 5.154) 11.344 18.347 ( 1.156 2.311 0.858) 2.723 18.632 ( 1.604 -4.934 -8.024) 9.555 21.378 ( 1.731 1.472 -0.987) 2.478 26.170 ( -3.378 -2.569 -2.506) 4.929 26.723 ( 4.209 3.711 0.009) 5.612 27.065 ( 4.086 -2.849 -15.269) 16.061 28.118 ( 1.556 -0.616 -0.130) 1.679 29.821 ( -0.012 0.014 0.006) 0.019 30.279 ( -2.557 1.297 4.737) 5.537 30.392 ( -10.665 5.934 24.716) 27.566 30.801 ( -2.443 -4.532 -2.982) 5.950 30.922 ( 8.414 1.735 -3.780) 9.386 31.293 ( -0.610 -1.683 2.292) 2.908 31.447 ( 2.054 -0.297 -0.196) 2.084 31.879 ( -3.211 0.957 -1.387) 3.626 ======================= Grid point 22 (17/52) ======================= q-point: ( 0.14 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -1.155 2.366 -16.451) 16.660 1.435 ( -1.276 0.967 13.570) 13.664 1.707 ( -3.549 -1.851 -2.220) 4.578 1.777 ( 12.538 9.276 0.972) 15.627 2.214 ( -4.259 6.935 0.127) 8.139 2.310 ( 3.482 5.304 -7.192) 9.591 2.493 ( 10.864 -2.296 -9.238) 14.444 2.697 ( -11.920 -2.809 -6.200) 13.727 2.740 ( -6.051 4.429 1.650) 7.678 2.897 ( 11.606 1.125 -0.671) 11.680 3.123 ( 5.179 -7.005 -0.216) 8.714 3.204 ( -9.214 -4.947 3.593) 11.058 3.265 ( 0.785 -3.934 -3.025) 5.024 3.401 ( -3.454 -5.191 -2.744) 6.812 3.461 ( 2.347 2.242 4.600) 5.630 3.487 ( 5.310 5.836 1.195) 7.980 3.606 ( -6.482 4.503 -2.454) 8.265 3.690 ( -5.329 2.399 9.565) 11.209 3.832 ( 1.275 -7.946 -3.264) 8.685 4.013 ( 1.259 -10.258 2.871) 10.726 4.056 ( -1.538 5.254 2.914) 6.202 4.114 ( -1.498 1.808 -3.657) 4.346 4.336 ( -0.453 3.076 -4.437) 5.418 4.393 ( -2.435 -10.459 -2.099) 10.942 4.535 ( -1.839 3.606 2.519) 4.767 4.566 ( -4.251 -12.292 -0.660) 13.023 4.674 ( 4.513 -0.918 -2.493) 5.237 4.747 ( 3.393 -0.981 9.556) 10.187 4.848 ( -7.490 -1.418 -2.751) 8.104 4.948 ( -2.603 8.649 0.827) 9.070 5.009 ( 3.456 7.098 2.926) 8.419 5.180 ( -1.176 13.413 2.073) 13.623 5.278 ( 4.010 0.483 -5.800) 7.068 5.427 ( -0.222 3.918 -1.928) 4.372 5.440 ( 1.370 1.452 0.349) 2.027 5.581 ( -4.945 -4.142 -4.670) 7.963 5.620 ( 10.453 -3.588 3.299) 11.533 5.771 ( 0.418 -2.721 5.254) 5.931 5.860 ( -0.920 1.978 -2.183) 3.086 6.038 ( -3.214 -2.557 -6.406) 7.609 6.100 ( 0.409 4.265 0.636) 4.332 6.111 ( 2.591 -1.206 -2.487) 3.788 6.139 ( 1.731 -0.823 4.480) 4.873 6.164 ( -4.396 -6.144 2.386) 7.922 6.291 ( -1.331 -1.287 5.509) 5.811 6.418 ( -1.733 1.498 -0.762) 2.414 6.495 ( 5.946 3.400 -5.059) 8.515 6.671 ( -0.586 -7.329 -3.915) 8.329 6.681 ( 1.118 4.625 6.379) 7.958 6.786 ( 2.588 0.681 2.703) 3.803 6.836 ( -0.760 2.601 -3.927) 4.771 6.945 ( -0.751 -4.918 1.932) 5.337 7.012 ( -4.091 -3.398 3.641) 6.445 7.206 ( -1.609 0.997 -3.199) 3.717 7.423 ( -0.561 -3.054 1.656) 3.519 7.589 ( -6.448 3.692 -3.274) 8.119 7.650 ( 8.006 -1.355 4.719) 9.392 7.755 ( 0.149 2.762 -6.146) 6.740 7.894 ( 2.049 -1.322 -0.823) 2.574 8.218 ( 1.797 3.746 3.704) 5.566 8.293 ( -2.292 -3.457 -8.288) 9.268 8.789 ( -0.882 2.410 2.522) 3.598 8.878 ( 1.146 -2.159 0.214) 2.454 9.595 ( -1.259 -0.520 0.772) 1.566 10.438 ( -1.821 1.349 1.734) 2.853 10.572 ( 2.660 1.265 -3.722) 4.747 10.660 ( 1.557 -3.611 -4.889) 6.274 10.764 ( 0.220 3.085 -0.417) 3.121 10.879 ( -0.124 -2.217 3.240) 3.928 11.006 ( -0.894 -2.507 5.797) 6.379 11.868 ( -1.289 -0.707 2.330) 2.755 12.161 ( 2.931 0.083 -0.719) 3.019 12.401 ( -2.721 0.996 1.218) 3.143 13.037 ( -0.126 -0.029 -0.277) 0.305 13.155 ( -1.296 10.953 -0.360) 11.035 13.385 ( -0.869 2.132 2.358) 3.296 13.581 ( 5.998 -3.881 1.105) 7.229 14.594 ( -0.699 -1.720 -3.357) 3.836 14.644 ( -0.186 2.094 3.677) 4.236 15.562 ( -0.285 -1.571 0.065) 1.598 15.918 ( 0.739 -1.021 -3.060) 3.309 18.416 ( -0.615 -0.024 -1.523) 1.642 18.494 ( 0.796 1.159 3.394) 3.673 21.376 ( -1.385 -1.779 1.306) 2.605 26.059 ( 0.646 0.441 -0.011) 0.782 26.792 ( -1.206 -1.203 0.234) 1.719 26.836 ( -0.422 0.695 5.246) 5.308 28.137 ( -0.322 0.070 0.615) 0.698 29.821 ( -0.002 -0.005 -0.006) 0.008 30.470 ( -0.525 1.651 -8.072) 8.256 30.558 ( 3.104 -0.448 1.237) 3.372 30.689 ( 7.026 -0.416 -7.547) 10.320 30.979 ( -10.361 -3.734 8.739) 14.059 31.351 ( 1.191 1.728 -2.563) 3.313 31.478 ( -2.441 6.383 3.236) 7.562 31.796 ( 3.422 -5.476 -2.836) 7.053 ======================= Grid point 23 (18/52) ======================= q-point: ( 0.29 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 2.260 9.696 -10.871) 14.741 1.614 ( 1.811 -1.010 7.627) 7.904 1.681 ( 1.859 3.277 -4.990) 6.253 1.850 ( 3.546 8.348 -6.014) 10.883 2.067 ( -0.975 2.274 -18.978) 19.138 2.336 ( -2.244 7.210 -8.056) 11.041 2.425 ( 6.902 4.311 3.511) 8.863 2.542 ( -1.584 1.409 -10.490) 10.702 2.653 ( 2.150 -2.183 -9.322) 9.813 2.946 ( 6.843 -19.768 1.703) 20.989 3.012 ( -4.290 -5.989 -4.052) 8.408 3.115 ( -9.084 9.473 5.538) 14.245 3.326 ( -3.010 2.214 -1.930) 4.205 3.365 ( -0.106 2.474 7.427) 7.829 3.533 ( -0.700 -2.879 4.681) 5.540 3.611 ( -1.165 7.079 0.987) 7.241 3.677 ( 4.212 -1.712 0.009) 4.547 3.737 ( 2.774 3.337 5.482) 6.992 3.822 ( -5.794 -4.491 8.853) 11.494 3.915 ( 1.966 -2.516 -5.833) 6.650 4.074 ( -4.355 -8.597 -4.021) 10.443 4.120 ( 4.720 -4.915 -1.799) 7.047 4.169 ( -4.013 -0.986 7.230) 8.328 4.302 ( -2.058 0.721 -1.354) 2.567 4.480 ( -5.872 -9.454 4.208) 11.898 4.549 ( -0.201 0.676 -4.768) 4.819 4.666 ( 0.436 -0.126 0.474) 0.656 4.767 ( -2.942 0.520 -2.107) 3.656 4.908 ( -2.206 -0.673 5.682) 6.132 4.983 ( -6.379 4.038 -9.964) 12.501 5.131 ( 0.852 6.146 0.746) 6.250 5.202 ( 0.398 6.090 -4.877) 7.812 5.265 ( -4.349 2.877 -11.888) 12.981 5.383 ( 1.624 4.761 -2.236) 5.505 5.486 ( 5.008 0.251 -2.407) 5.562 5.602 ( -2.230 0.093 -3.329) 4.008 5.652 ( 2.524 1.765 13.886) 14.224 5.744 ( 7.814 -7.123 -0.359) 10.579 5.772 ( 6.692 -0.937 -2.668) 7.265 5.919 ( 1.162 -3.478 -3.513) 5.078 6.065 ( -3.253 1.636 3.379) 4.968 6.116 ( -6.759 -2.564 1.467) 7.377 6.225 ( 2.306 5.305 0.279) 5.792 6.289 ( -0.867 -1.439 7.869) 8.046 6.343 ( 1.363 -2.120 5.664) 6.200 6.421 ( 4.596 2.523 0.533) 5.270 6.525 ( 2.002 2.673 0.997) 3.485 6.554 ( 0.651 -3.288 0.100) 3.353 6.678 ( -4.120 -4.822 -2.076) 6.674 6.805 ( -0.432 -0.197 -2.026) 2.081 6.890 ( -4.614 -2.938 -2.587) 6.051 6.918 ( 3.527 1.406 7.135) 8.082 7.061 ( -1.594 -3.305 -1.135) 3.841 7.129 ( -3.189 -1.891 4.172) 5.582 7.322 ( -1.545 -4.636 -6.184) 7.881 7.584 ( -0.114 2.614 -4.910) 5.563 7.702 ( 3.905 1.232 3.124) 5.150 7.745 ( -1.153 6.676 -1.830) 7.018 7.876 ( 0.825 1.128 -1.838) 2.309 8.094 ( 1.895 -5.387 -8.244) 10.029 8.386 ( 5.828 7.621 6.055) 11.345 8.847 ( 1.669 -4.410 1.342) 4.903 8.876 ( -0.633 3.083 3.449) 4.669 9.592 ( -2.286 -0.941 0.134) 2.476 10.401 ( -0.915 -2.124 -5.149) 5.645 10.535 ( -1.606 -1.317 1.531) 2.581 10.662 ( 5.150 3.437 1.026) 6.276 10.801 ( 4.356 3.876 -1.014) 5.918 10.843 ( 2.268 -0.224 -2.197) 3.166 11.091 ( -7.567 -5.779 9.920) 13.750 11.893 ( -3.334 -2.252 2.888) 4.953 12.150 ( 1.017 -0.305 -0.779) 1.317 12.481 ( 0.685 4.942 4.697) 6.853 13.039 ( -0.032 0.202 0.331) 0.389 13.265 ( -2.989 6.798 -2.908) 7.975 13.414 ( -3.602 0.785 -1.433) 3.955 13.608 ( 8.181 -1.060 7.107) 10.889 14.467 ( -1.736 -4.134 -6.797) 8.143 14.764 ( -0.605 4.445 4.935) 6.669 15.546 ( 0.240 -1.940 1.364) 2.384 15.840 ( 2.712 -0.833 -5.317) 6.027 18.380 ( -1.700 -0.842 -1.942) 2.715 18.593 ( 1.472 2.548 5.613) 6.338 21.367 ( -1.671 -3.065 1.650) 3.861 26.094 ( 1.763 2.387 2.407) 3.820 26.769 ( -3.282 -3.348 0.702) 4.741 26.958 ( 0.118 0.470 8.513) 8.526 28.149 ( -0.714 -0.146 0.829) 1.104 29.820 ( -0.001 -0.014 -0.020) 0.025 30.347 ( -0.032 1.164 -10.196) 10.262 30.411 ( 4.508 -2.111 -11.816) 12.822 30.727 ( 3.696 4.113 3.889) 6.760 31.034 ( -8.248 -5.205 6.348) 11.637 31.349 ( 1.296 3.571 -2.811) 4.726 31.570 ( -4.982 1.079 -3.174) 6.005 31.698 ( 6.299 -1.979 2.446) 7.041 ======================= Grid point 24 (19/52) ======================= q-point: (-0.57 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 2.797 6.728 -3.278) 7.990 1.474 ( 0.225 3.920 -17.118) 17.563 1.780 ( 2.679 -2.440 4.423) 5.718 1.805 ( 1.915 4.453 -2.803) 5.599 1.986 ( -0.290 9.199 -4.638) 10.306 2.271 ( -6.023 -4.947 -6.070) 9.879 2.387 ( 9.034 7.626 -4.238) 12.559 2.487 ( 2.013 -10.837 -4.731) 11.995 2.590 ( 5.362 5.610 -1.986) 8.010 2.735 ( -4.987 -2.532 -3.262) 6.475 2.866 ( -0.830 -5.797 -0.686) 5.896 3.185 ( -3.732 -3.171 1.095) 5.018 3.388 ( -2.583 0.528 1.177) 2.887 3.474 ( 0.753 -1.314 -2.775) 3.161 3.539 ( 0.704 5.996 -2.829) 6.667 3.686 ( -0.340 -4.248 2.685) 5.037 3.720 ( 1.244 -0.127 3.141) 3.381 3.773 ( 1.220 6.921 2.717) 7.535 3.811 ( -2.677 -7.706 6.541) 10.456 3.899 ( -0.496 -4.723 7.133) 8.569 4.063 ( 2.507 -2.220 -1.503) 3.671 4.115 ( 3.752 11.721 6.307) 13.829 4.255 ( -2.288 3.181 -1.244) 4.111 4.326 ( -4.684 -4.253 2.919) 6.968 4.400 ( -6.710 -10.588 3.111) 12.915 4.484 ( 0.371 0.388 -4.737) 4.768 4.629 ( 3.427 -4.141 -4.302) 6.885 4.671 ( -3.264 1.156 -1.382) 3.728 4.869 ( -0.723 -0.694 -6.174) 6.254 4.926 ( -3.236 -2.268 -0.346) 3.966 5.053 ( -0.149 -0.158 -9.876) 9.878 5.234 ( 1.122 2.509 2.501) 3.716 5.319 ( -2.356 6.339 -3.743) 7.730 5.361 ( -0.748 1.643 0.675) 1.928 5.444 ( -0.236 5.393 -7.356) 9.124 5.524 ( 7.978 -3.741 -0.539) 8.828 5.623 ( -2.252 -2.793 0.840) 3.685 5.699 ( 0.843 2.084 -7.584) 7.910 5.816 ( -0.873 -0.847 -2.724) 2.983 5.994 ( -3.629 1.724 2.046) 4.509 6.113 ( 1.160 -3.688 17.410) 17.834 6.175 ( -1.063 0.707 6.891) 7.009 6.281 ( 3.456 0.009 1.638) 3.824 6.350 ( 1.713 1.081 1.131) 2.320 6.366 ( 7.865 -1.080 1.660) 8.110 6.487 ( 3.412 1.611 0.307) 3.785 6.513 ( -2.169 -2.832 0.244) 3.576 6.579 ( -5.901 -0.003 -0.064) 5.902 6.673 ( -3.715 4.474 4.684) 7.467 6.768 ( -5.183 -3.530 -7.364) 9.672 6.800 ( 0.239 2.628 0.461) 2.679 6.918 ( 1.726 -6.580 -5.441) 8.710 6.955 ( 4.533 -1.368 -3.098) 5.658 7.079 ( -8.389 -1.638 -3.242) 9.141 7.395 ( 0.403 1.378 12.068) 12.153 7.550 ( 3.376 2.097 -0.952) 4.087 7.705 ( -1.780 0.115 -3.724) 4.130 7.807 ( 14.919 -4.023 0.387) 15.457 7.840 ( 2.325 0.655 -4.617) 5.211 7.969 ( -11.195 3.755 -2.855) 12.148 8.577 ( 2.253 8.375 4.207) 9.639 8.794 ( 0.760 -4.365 0.120) 4.432 8.971 ( -0.691 2.337 3.235) 4.050 9.578 ( -0.995 -1.101 -0.067) 1.486 10.313 ( -2.002 -1.509 -2.475) 3.523 10.550 ( -0.693 -1.821 2.410) 3.099 10.668 ( 1.788 1.275 -3.250) 3.923 10.851 ( 3.299 3.619 -0.688) 4.945 10.874 ( 10.044 5.603 2.057) 11.684 11.125 ( -10.670 -7.414 5.732) 14.201 11.890 ( -2.989 -2.602 1.213) 4.144 12.131 ( -0.239 -0.380 -0.787) 0.906 12.654 ( 5.280 4.890 6.964) 10.015 13.049 ( 0.250 0.130 0.563) 0.629 13.255 ( -2.646 -1.582 -1.322) 3.354 13.367 ( -2.053 -2.089 -3.703) 4.721 13.728 ( 2.948 3.842 4.868) 6.866 14.317 ( -1.760 -2.419 -5.583) 6.334 14.877 ( 1.030 1.470 3.261) 3.722 15.565 ( -0.335 -0.556 3.623) 3.681 15.745 ( 0.989 0.970 -6.621) 6.765 18.343 ( -1.816 -0.800 -1.302) 2.373 18.709 ( 1.787 1.964 4.604) 5.315 21.347 ( -0.805 -2.386 0.924) 2.682 26.189 ( 2.269 3.589 3.654) 5.602 26.724 ( -3.762 -4.035 0.116) 5.518 27.080 ( 1.097 -0.115 6.535) 6.628 28.156 ( -0.373 -0.433 0.574) 0.810 29.820 ( -0.008 -0.009 -0.020) 0.023 30.201 ( -0.126 0.233 -8.318) 8.322 30.241 ( 0.598 0.085 -8.278) 8.300 30.850 ( 5.730 5.867 2.842) 8.679 31.030 ( -7.017 -7.019 3.557) 10.543 31.345 ( 0.999 2.304 -3.204) 4.071 31.475 ( -0.864 -2.890 -2.537) 3.941 31.776 ( 1.498 2.648 2.880) 4.189 ======================= Grid point 26 (20/52) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -2.127 0.522 -0.000) 2.190 1.308 ( 1.574 -7.950 0.000) 8.104 1.793 ( 3.778 5.022 -0.000) 6.285 1.868 ( -7.789 2.310 -0.000) 8.124 1.952 ( -0.678 -16.983 0.000) 16.996 2.208 ( 0.974 1.901 -0.000) 2.136 2.215 ( 12.443 -6.566 0.000) 14.069 2.491 ( 8.027 4.115 0.000) 9.020 2.570 ( 0.098 -0.544 0.000) 0.553 2.744 ( -6.744 3.792 -0.000) 7.737 2.931 ( -8.577 13.147 -0.000) 15.697 3.157 ( 2.930 -3.182 0.000) 4.325 3.338 ( 5.740 -7.207 0.000) 9.213 3.432 ( -0.093 3.956 -0.000) 3.957 3.551 ( -2.638 -3.553 0.000) 4.425 3.684 ( 3.775 -0.563 0.000) 3.816 3.684 ( -0.246 -1.325 0.000) 1.348 3.799 ( 0.479 -3.799 0.000) 3.829 3.876 ( 12.773 -3.098 0.000) 13.143 3.942 ( 4.240 -2.174 0.000) 4.765 4.120 ( -0.153 3.686 -0.000) 3.689 4.158 ( -8.688 7.137 -0.000) 11.244 4.226 ( -6.712 -14.656 0.000) 16.120 4.287 ( -0.726 -0.305 -0.000) 0.788 4.389 ( 6.510 10.205 -0.000) 12.105 4.446 ( -2.527 0.633 -0.000) 2.605 4.655 ( 1.310 4.340 -0.000) 4.534 4.693 ( -6.056 -1.754 -0.000) 6.304 4.781 ( 1.560 2.834 -0.000) 3.234 4.927 ( -2.154 0.851 -0.000) 2.316 4.957 ( -0.555 -0.979 0.000) 1.125 5.221 ( 3.650 -4.286 0.000) 5.630 5.282 ( 2.651 -15.111 0.000) 15.342 5.310 ( 1.723 0.361 0.000) 1.760 5.408 ( -1.267 -0.580 -0.000) 1.394 5.619 ( 0.473 10.561 -0.000) 10.572 5.627 ( 0.673 -0.094 0.000) 0.680 5.701 ( -14.946 10.142 -0.000) 18.062 5.775 ( -0.403 -1.296 0.000) 1.357 5.964 ( -3.178 -1.849 -0.000) 3.677 6.214 ( 9.893 -7.354 0.000) 12.327 6.215 ( -0.307 -4.372 0.000) 4.382 6.365 ( 11.869 2.038 0.000) 12.043 6.370 ( -2.770 5.776 -0.000) 6.405 6.443 ( -1.299 0.898 -0.000) 1.579 6.505 ( 10.243 4.914 0.000) 11.361 6.526 ( -2.914 0.098 -0.000) 2.916 6.534 ( -8.651 2.475 -0.000) 8.998 6.654 ( -11.871 3.136 -0.000) 12.278 6.716 ( 1.059 -10.124 0.000) 10.179 6.772 ( 1.448 -1.675 0.000) 2.214 6.862 ( -1.448 0.637 -0.000) 1.582 6.966 ( 5.248 9.168 -0.000) 10.564 7.047 ( -10.290 1.543 -0.000) 10.405 7.552 ( 5.949 1.924 0.000) 6.253 7.566 ( 5.010 -5.473 0.000) 7.420 7.603 ( -6.294 -2.372 -0.000) 6.726 7.722 ( 19.158 -5.998 0.000) 20.075 7.790 ( 1.265 0.252 0.000) 1.290 8.020 ( -12.627 4.076 -0.000) 13.269 8.665 ( -5.664 -2.873 -0.000) 6.351 8.806 ( -0.621 8.309 -0.000) 8.332 9.009 ( -2.464 -1.112 -0.000) 2.703 9.560 ( 1.386 -1.357 0.000) 1.940 10.279 ( -0.058 -0.808 0.000) 0.810 10.561 ( 0.473 0.938 -0.000) 1.050 10.658 ( -1.030 1.696 -0.000) 1.985 10.866 ( -0.334 -0.628 0.000) 0.712 10.993 ( 11.119 7.500 0.000) 13.411 11.066 ( -9.209 -7.133 -0.000) 11.648 11.874 ( 0.212 -0.656 0.000) 0.690 12.125 ( -0.452 0.646 -0.000) 0.789 12.726 ( 6.078 -5.191 0.000) 7.993 13.054 ( 0.638 -0.237 0.000) 0.681 13.212 ( -0.161 -2.225 0.000) 2.231 13.298 ( 1.888 -2.093 0.000) 2.819 13.834 ( -5.760 5.555 -0.000) 8.002 14.268 ( -1.520 2.058 -0.000) 2.558 14.880 ( 4.169 -4.620 0.000) 6.223 15.616 ( -0.313 0.429 -0.000) 0.531 15.704 ( -3.936 4.022 -0.000) 5.627 18.324 ( -0.707 -0.381 -0.000) 0.803 18.759 ( -0.019 -0.515 0.000) 0.515 21.345 ( 0.899 1.194 -0.000) 1.495 26.247 ( -0.896 -1.126 0.000) 1.439 26.690 ( 0.434 0.233 0.000) 0.493 27.145 ( -0.100 1.712 -0.000) 1.715 28.154 ( 0.499 -0.412 0.000) 0.647 29.820 ( -0.015 0.015 -0.000) 0.021 30.130 ( -0.020 -0.461 0.000) 0.461 30.181 ( -0.803 1.367 -0.000) 1.586 30.949 ( -0.832 -2.521 0.000) 2.655 30.961 ( 2.557 0.714 0.000) 2.655 31.322 ( 0.068 -1.159 0.000) 1.161 31.445 ( 0.763 0.571 0.000) 0.953 31.823 ( -1.641 0.816 -0.000) 1.833 ======================= Grid point 27 (21/52) ======================= q-point: (-0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -6.036 -11.555 0.994) 13.074 1.407 ( 4.780 -5.074 23.790) 24.790 1.661 ( 5.897 -14.415 0.728) 15.592 1.858 ( -3.348 -4.388 6.008) 8.158 1.910 ( -4.166 3.865 -3.280) 6.562 2.164 ( 7.476 2.182 -0.929) 7.843 2.416 ( 1.705 4.587 12.037) 12.994 2.477 ( 1.507 1.017 0.099) 1.820 2.594 ( -6.990 -8.496 3.235) 11.468 2.786 ( 9.640 0.612 5.342) 11.038 3.026 ( 15.424 -9.397 -2.960) 18.302 3.145 ( -8.491 16.701 -2.404) 18.889 3.279 ( 0.564 0.731 0.256) 0.958 3.448 ( -0.556 -5.984 -2.873) 6.661 3.515 ( 6.606 -6.862 -1.645) 9.666 3.608 ( -3.103 2.802 4.335) 6.023 3.706 ( -1.268 -3.782 5.532) 6.820 3.789 ( -1.884 3.405 -6.163) 7.288 3.900 ( -0.652 9.313 -0.431) 9.346 3.938 ( 4.622 6.927 -0.482) 8.341 3.981 ( -3.801 -11.817 -3.789) 12.978 4.184 ( 3.428 4.153 -0.765) 5.440 4.275 ( -10.623 3.204 0.446) 11.105 4.296 ( -0.127 -0.356 -0.162) 0.411 4.429 ( 4.710 4.747 -3.307) 7.460 4.476 ( 3.503 2.226 -0.189) 4.155 4.648 ( -0.122 -0.117 -2.783) 2.788 4.703 ( 0.475 -0.130 2.823) 2.866 4.823 ( 2.582 -1.402 1.369) 3.242 4.976 ( -3.285 5.034 0.892) 6.077 5.029 ( 3.167 -1.364 8.129) 8.831 5.094 ( 0.112 -8.397 -0.083) 8.398 5.163 ( 3.591 -7.194 2.354) 8.378 5.359 ( 1.142 0.210 3.351) 3.546 5.425 ( -1.405 -2.847 7.347) 8.004 5.612 ( -1.387 -1.137 -4.127) 4.500 5.687 ( -0.935 -1.676 4.245) 4.659 5.791 ( 1.589 -0.989 4.234) 4.630 5.897 ( -9.030 11.532 0.821) 14.670 5.946 ( -1.035 0.845 -0.614) 1.471 6.084 ( 2.956 -3.964 -8.363) 9.716 6.106 ( 0.125 -4.336 -6.468) 7.788 6.201 ( 7.108 0.931 -4.871) 8.667 6.407 ( -0.265 -1.228 -7.087) 7.198 6.471 ( -3.979 3.921 -1.659) 5.827 6.546 ( -0.743 4.795 -0.520) 4.880 6.555 ( 0.155 2.826 -2.228) 3.602 6.571 ( -3.533 -5.103 0.523) 6.228 6.672 ( -7.503 3.717 -1.092) 8.444 6.715 ( 3.215 2.992 6.591) 7.920 6.775 ( 0.614 -0.814 2.055) 2.295 6.972 ( 1.381 3.853 9.284) 10.146 7.049 ( 0.444 4.912 -3.675) 6.151 7.114 ( -5.761 4.163 2.209) 7.443 7.332 ( 3.020 -5.441 -10.029) 11.803 7.589 ( 0.445 -2.381 -0.603) 2.496 7.615 ( 10.814 -4.333 3.253) 12.096 7.660 ( 3.726 -3.159 4.320) 6.521 7.834 ( 1.511 -0.755 4.249) 4.572 8.091 ( -8.392 5.181 1.991) 10.061 8.578 ( -9.226 -5.423 -3.249) 11.184 8.909 ( -2.480 6.902 -2.995) 7.922 8.950 ( -4.472 -1.673 -3.214) 5.756 9.547 ( 3.212 -1.103 0.700) 3.467 10.306 ( 1.546 1.180 3.714) 4.192 10.557 ( 1.948 1.083 -3.124) 3.837 10.713 ( -4.032 1.636 2.992) 5.280 10.837 ( -2.287 -3.108 0.586) 3.903 10.925 ( -8.832 -6.747 -3.094) 11.536 11.080 ( 11.372 8.671 -5.130) 15.193 11.874 ( 3.376 1.428 -1.006) 3.801 12.147 ( -0.592 1.146 0.969) 1.613 12.553 ( 3.579 -9.951 -5.332) 11.843 13.045 ( -0.025 -0.484 -0.311) 0.576 13.188 ( 2.116 -5.048 1.949) 5.810 13.303 ( 5.040 -1.825 3.380) 6.337 13.843 ( -7.629 4.774 -9.050) 12.763 14.360 ( 0.154 5.279 4.535) 6.961 14.779 ( 4.414 -7.403 -1.316) 8.719 15.592 ( -0.631 1.949 -3.290) 3.875 15.821 ( -6.841 3.687 5.612) 9.586 18.337 ( 0.838 1.021 1.196) 1.782 18.690 ( -0.733 -3.387 -5.021) 6.101 21.369 ( 1.693 3.127 -1.239) 3.766 26.172 ( -3.082 -4.031 -3.043) 5.917 26.726 ( 3.944 3.974 -0.161) 5.601 27.096 ( 0.007 0.533 -8.909) 8.925 28.145 ( 1.230 -0.327 -0.482) 1.361 29.820 ( -0.012 0.025 0.015) 0.031 30.223 ( -2.318 1.328 8.711) 9.112 30.270 ( -2.223 1.939 10.716) 11.115 30.833 ( -4.163 -6.349 -2.722) 8.065 31.000 ( 8.694 4.341 -3.762) 10.421 31.318 ( -0.600 -2.921 2.641) 3.984 31.477 ( 2.798 1.156 1.739) 3.491 31.808 ( -4.800 0.297 -1.861) 5.156 ======================= Grid point 28 (22/52) ======================= q-point: (-0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -4.710 -4.267 12.958) 14.433 1.585 ( 3.989 -7.342 2.563) 8.740 1.610 ( 7.155 1.408 -1.721) 7.492 1.895 ( -10.451 -5.788 12.894) 17.578 1.920 ( 6.644 -4.256 3.487) 8.627 2.268 ( 6.719 5.847 5.140) 10.284 2.401 ( 7.088 -4.314 1.409) 8.416 2.565 ( -7.356 0.046 7.449) 10.469 2.648 ( 3.459 -1.670 3.921) 5.489 2.849 ( 7.204 -2.223 11.209) 13.509 3.039 ( -1.240 2.833 4.372) 5.355 3.252 ( 2.954 -0.641 -0.111) 3.025 3.328 ( -5.466 9.861 -2.977) 11.661 3.349 ( -1.066 -1.283 -1.716) 2.393 3.422 ( 7.568 -4.320 2.240) 8.997 3.598 ( -6.418 -1.383 -4.335) 7.867 3.681 ( -5.451 -6.975 -1.905) 9.055 3.743 ( 1.770 -3.020 -5.680) 6.672 3.841 ( -3.373 6.938 -3.458) 8.454 4.022 ( -1.622 3.597 4.715) 6.148 4.056 ( 4.305 5.611 -1.857) 7.312 4.197 ( -5.670 -3.646 -5.664) 8.805 4.253 ( -3.407 -2.360 4.843) 6.375 4.376 ( -3.175 16.365 0.300) 16.673 4.481 ( 7.475 0.894 -0.293) 7.534 4.515 ( 4.066 4.531 1.335) 6.233 4.642 ( 1.579 -3.287 5.376) 6.496 4.673 ( 2.957 -3.590 -0.052) 4.651 4.826 ( 1.062 2.870 -1.641) 3.473 4.983 ( 1.711 -3.890 -4.491) 6.183 5.024 ( 0.605 -6.071 2.763) 6.697 5.134 ( 3.599 -2.342 8.470) 9.496 5.198 ( 1.271 2.266 5.517) 6.098 5.331 ( 1.291 -4.977 -1.330) 5.311 5.508 ( 0.211 -1.656 1.435) 2.201 5.563 ( 1.849 -0.315 -2.715) 3.300 5.647 ( 1.065 0.323 -0.458) 1.203 5.804 ( 3.684 -3.954 3.881) 6.653 5.946 ( -8.184 -0.816 -3.337) 8.876 5.959 ( -2.573 0.370 2.429) 3.557 5.994 ( 5.087 -5.401 1.174) 7.512 6.098 ( -4.892 8.169 0.860) 9.560 6.190 ( 2.551 5.540 -3.435) 7.000 6.225 ( 1.826 -2.595 -8.233) 8.823 6.403 ( -0.137 0.422 -6.677) 6.691 6.513 ( -5.600 1.938 -5.690) 8.216 6.560 ( -5.975 -4.301 1.042) 7.436 6.629 ( 0.028 5.933 1.499) 6.120 6.739 ( 2.221 -0.308 -0.155) 2.248 6.782 ( -5.345 1.079 0.801) 5.511 6.857 ( 4.391 5.654 4.371) 8.388 6.976 ( -5.208 -0.263 -7.484) 9.122 7.036 ( -0.780 -1.293 -1.630) 2.222 7.189 ( -2.144 -0.140 -0.199) 2.158 7.306 ( 6.196 0.929 11.171) 12.808 7.448 ( 8.048 -2.662 -4.024) 9.383 7.665 ( 0.267 -5.931 5.011) 7.769 7.736 ( -1.085 3.162 4.075) 5.271 7.879 ( 0.093 -0.661 3.097) 3.168 8.221 ( -4.710 7.267 2.777) 9.094 8.428 ( -10.858 -3.938 -6.991) 13.501 8.834 ( -1.307 -3.650 -3.388) 5.148 8.946 ( -3.449 4.616 -5.080) 7.681 9.555 ( 3.280 -0.323 1.566) 3.649 10.417 ( 0.022 0.812 5.879) 5.935 10.506 ( 1.766 -1.060 -0.152) 2.065 10.709 ( -5.603 -1.526 -1.783) 6.075 10.797 ( -3.203 -4.170 -1.887) 5.587 10.885 ( -0.427 2.892 1.961) 3.520 11.071 ( 6.838 5.157 -8.282) 11.914 11.869 ( 3.594 1.171 -1.989) 4.271 12.173 ( -0.454 0.297 0.820) 0.983 12.391 ( 2.538 -3.968 -1.935) 5.092 13.035 ( -0.395 -0.733 0.175) 0.851 13.125 ( 0.781 -7.387 1.373) 7.554 13.336 ( 4.423 -2.102 3.347) 5.932 13.708 ( 0.905 2.471 -11.614) 11.908 14.510 ( 1.663 5.312 4.604) 7.223 14.668 ( 2.194 -5.948 -1.037) 6.424 15.580 ( -0.986 1.526 -1.489) 2.349 15.930 ( -7.077 2.114 2.758) 7.884 18.381 ( 1.388 2.369 1.146) 2.975 18.554 ( 0.968 -3.722 -4.901) 6.230 21.379 ( 1.122 1.345 -1.221) 2.135 26.095 ( -2.100 -1.111 -2.057) 3.143 26.770 ( 3.222 3.216 -0.616) 4.594 26.925 ( 2.266 -2.625 -9.039) 9.681 28.134 ( 1.194 -0.224 -0.357) 1.266 29.820 ( -0.008 0.011 0.010) 0.017 30.349 ( -1.227 0.020 7.603) 7.702 30.552 ( -10.094 4.217 14.655) 18.288 30.716 ( -2.797 -3.588 -2.605) 5.242 30.964 ( 9.611 2.455 -6.600) 11.914 31.324 ( -0.897 -1.945 2.760) 3.493 31.473 ( 2.762 -3.586 -0.949) 4.625 31.822 ( -3.790 3.741 0.312) 5.334 ======================= Grid point 59 (23/52) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 7.620 -7.410 8.993) 13.922 1.536 ( 3.957 6.609 3.727) 8.557 1.615 ( 10.840 18.017 2.297) 21.152 1.812 ( -0.298 6.607 -4.473) 7.985 1.931 ( -1.275 1.427 13.875) 14.006 2.248 ( 7.521 -5.885 6.951) 11.812 2.421 ( 2.178 5.317 4.506) 7.302 2.637 ( 1.020 0.272 10.991) 11.041 2.702 ( 6.516 -7.163 1.733) 9.838 2.761 ( 2.232 7.824 7.310) 10.937 2.963 ( -4.954 3.061 8.531) 10.329 3.162 ( -9.857 -1.493 -3.345) 10.516 3.303 ( -2.313 -1.471 0.914) 2.890 3.399 ( 3.576 -0.491 -2.650) 4.478 3.447 ( 7.674 2.669 1.622) 8.285 3.616 ( -3.208 1.518 -3.008) 4.653 3.709 ( -1.461 -1.697 -4.555) 5.075 3.811 ( -4.976 5.247 -1.719) 7.433 3.891 ( -4.878 -7.732 -6.772) 11.377 3.991 ( -3.856 -3.496 8.963) 10.365 4.022 ( 2.248 -9.284 -5.415) 10.980 4.118 ( -10.296 -0.519 -3.558) 10.906 4.266 ( 5.119 -0.902 4.753) 7.044 4.373 ( -6.423 -0.485 -0.451) 6.457 4.430 ( -5.102 -10.099 0.597) 11.331 4.457 ( 3.604 2.691 1.453) 4.726 4.675 ( 1.895 -0.228 6.183) 6.471 4.701 ( 2.525 1.202 -3.053) 4.140 4.807 ( 3.811 0.629 0.658) 3.919 4.930 ( -1.303 2.055 -6.519) 6.959 5.059 ( 1.310 4.226 4.439) 6.267 5.175 ( 9.216 2.129 6.578) 11.521 5.178 ( 6.186 6.576 7.791) 11.925 5.372 ( 3.152 1.721 -2.971) 4.661 5.514 ( -0.390 5.792 0.585) 5.834 5.544 ( 2.778 -0.698 2.832) 4.028 5.685 ( 2.474 -0.773 -7.514) 7.949 5.816 ( 9.452 4.928 7.868) 13.249 5.865 ( -1.931 7.361 0.469) 7.625 6.007 ( -8.769 -3.718 -1.005) 9.578 6.015 ( -7.622 -0.008 -5.995) 9.697 6.083 ( -5.574 -10.577 0.508) 11.966 6.158 ( 3.242 -5.552 0.214) 6.433 6.271 ( 4.855 -0.768 -9.269) 10.491 6.378 ( -5.259 6.300 -3.960) 9.112 6.496 ( 2.342 0.947 -4.074) 4.794 6.608 ( -2.009 -2.181 4.349) 5.264 6.640 ( -0.923 -1.969 0.412) 2.213 6.725 ( -0.439 -5.704 -4.490) 7.272 6.765 ( -3.385 -0.427 -1.749) 3.834 6.822 ( -0.368 -1.891 4.164) 4.589 6.953 ( -6.435 -2.118 -3.818) 7.777 7.152 ( 1.992 -8.323 0.810) 8.596 7.172 ( -4.423 7.167 1.993) 8.655 7.245 ( 0.973 -4.389 3.899) 5.951 7.387 ( 5.405 10.851 -0.727) 12.144 7.667 ( -2.515 2.170 3.749) 5.009 7.730 ( 3.295 0.474 6.397) 7.211 7.866 ( -0.186 1.749 2.666) 3.194 8.211 ( -4.946 -5.792 1.571) 7.777 8.621 ( 2.153 -9.040 -7.640) 12.031 8.844 ( -5.200 3.210 -4.567) 7.629 8.947 ( -0.855 -4.998 -6.008) 7.862 9.533 ( 1.538 1.635 2.067) 3.052 10.402 ( -2.692 -0.451 9.244) 9.638 10.485 ( 0.509 1.168 -2.458) 2.768 10.799 ( -0.026 0.274 -0.125) 0.302 10.822 ( -3.007 3.647 -0.232) 4.732 10.861 ( -0.360 -1.248 -7.018) 7.137 10.965 ( 2.817 -2.808 -3.763) 5.476 11.837 ( 1.099 0.825 -0.338) 1.415 12.166 ( 0.204 0.753 0.343) 0.852 12.422 ( 4.473 3.270 -2.596) 6.119 13.047 ( -0.112 -0.469 -0.269) 0.552 13.203 ( 4.762 2.872 3.370) 6.503 13.312 ( 1.489 4.134 4.810) 6.515 13.672 ( 5.061 2.964 -14.933) 16.044 14.454 ( -2.040 -1.471 6.317) 6.799 14.694 ( 4.465 4.437 -1.844) 6.560 15.575 ( -2.210 -2.085 -1.374) 3.335 15.967 ( -5.494 -5.441 1.569) 7.890 18.369 ( 1.102 -1.051 2.522) 2.946 18.569 ( 2.562 3.523 -6.935) 8.190 21.345 ( -1.917 -0.206 0.148) 1.934 26.135 ( 0.570 -0.738 -4.505) 4.600 26.712 ( -0.119 0.289 2.094) 2.118 26.920 ( 2.060 3.075 -8.717) 9.470 28.127 ( 0.727 0.764 -0.035) 1.055 29.820 ( -0.015 -0.012 0.013) 0.023 30.357 ( -0.820 -0.689 7.340) 7.418 30.595 ( -8.873 -8.978 15.376) 19.893 30.794 ( 0.886 2.508 -6.760) 7.265 30.845 ( 2.896 1.599 -2.979) 4.452 31.373 ( 3.385 0.136 2.944) 4.488 31.452 ( -0.592 3.503 1.153) 3.736 31.827 ( -1.754 -3.308 -2.973) 4.781 ======================= Grid point 60 (24/52) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 7.394 -3.722 13.855) 16.140 1.410 ( -1.028 2.340 -14.890) 15.108 1.690 ( 2.381 0.470 0.360) 2.454 2.021 ( 6.902 2.691 0.811) 7.452 2.302 ( 0.330 9.582 3.585) 10.236 2.308 ( 4.698 0.750 19.537) 20.108 2.445 ( 6.894 -0.338 -3.650) 7.808 2.615 ( -1.207 -2.609 1.074) 3.069 2.787 ( 8.516 4.827 2.250) 10.044 2.920 ( -4.528 2.099 0.567) 5.023 3.044 ( -3.286 -1.973 3.698) 5.326 3.163 ( -5.186 1.833 1.885) 5.814 3.239 ( -6.238 -4.201 -3.089) 8.131 3.338 ( -1.153 -5.129 -2.809) 5.961 3.518 ( 0.714 -2.794 -0.414) 2.913 3.580 ( -3.105 -0.108 2.011) 3.701 3.600 ( 2.718 4.006 -5.093) 7.027 3.696 ( 3.391 -4.488 -5.207) 7.665 3.786 ( 1.421 -0.748 0.928) 1.855 3.909 ( -2.633 1.965 -7.640) 8.317 4.070 ( -2.948 -1.661 2.993) 4.518 4.127 ( -12.580 -0.278 6.525) 14.174 4.229 ( -3.631 -8.450 -0.741) 9.226 4.351 ( -9.147 1.381 0.029) 9.250 4.378 ( 1.520 -0.372 3.467) 3.804 4.567 ( 3.423 1.939 1.521) 4.218 4.721 ( -1.979 2.246 4.045) 5.032 4.752 ( 2.151 -0.195 -3.079) 3.761 4.797 ( 1.712 0.575 -2.494) 3.079 4.980 ( 8.107 8.038 5.782) 12.797 5.146 ( 7.181 -2.627 -1.259) 7.750 5.279 ( 1.269 5.655 -2.023) 6.138 5.307 ( 5.772 2.186 4.459) 7.615 5.395 ( 3.014 2.503 8.323) 9.199 5.522 ( 4.338 -0.036 -3.984) 5.890 5.593 ( 5.718 0.576 -0.921) 5.820 5.626 ( -3.014 -2.137 2.998) 4.758 5.826 ( 0.729 -4.724 -8.723) 9.947 5.904 ( -6.514 -2.245 -0.576) 6.914 5.970 ( -5.061 0.453 3.626) 6.242 5.986 ( -0.796 -0.806 -3.807) 3.972 6.022 ( -3.664 3.423 1.441) 5.217 6.130 ( 1.226 0.518 -1.312) 1.869 6.209 ( 6.342 5.492 2.130) 8.655 6.338 ( 4.007 -6.750 -3.072) 8.429 6.417 ( -2.004 1.148 -2.869) 3.683 6.548 ( -6.614 -1.661 -0.624) 6.848 6.591 ( -2.878 -4.108 -0.870) 5.091 6.710 ( -3.499 -1.051 0.507) 3.688 6.795 ( 2.319 4.120 -1.581) 4.985 6.869 ( -3.123 -1.401 1.514) 3.743 6.883 ( -1.230 -1.232 2.594) 3.124 6.979 ( 0.304 -3.166 -6.229) 6.994 7.188 ( -7.238 -4.690 2.838) 9.080 7.381 ( 1.122 2.482 3.063) 4.099 7.500 ( 3.456 8.321 -0.518) 9.025 7.732 ( -1.188 -0.926 1.148) 1.894 7.807 ( 5.095 -0.479 3.879) 6.421 7.879 ( -0.440 1.083 -1.420) 1.839 8.230 ( -2.839 0.229 6.685) 7.266 8.347 ( 2.428 -7.189 -10.353) 12.836 8.828 ( 2.326 -0.570 -2.706) 3.614 8.849 ( -2.916 -0.232 -0.206) 2.933 9.574 ( -0.310 0.745 0.805) 1.139 10.449 ( 1.557 -0.404 -1.321) 2.082 10.566 ( -4.927 1.238 9.565) 10.831 10.669 ( 0.891 -4.330 -7.413) 8.631 10.811 ( 2.733 1.806 -1.757) 3.717 10.849 ( -0.166 0.259 -1.108) 1.150 10.934 ( -3.638 1.316 -0.624) 3.919 11.846 ( -0.366 0.626 -0.046) 0.726 12.174 ( -0.759 -0.185 0.128) 0.792 12.415 ( 3.823 1.359 -1.454) 4.310 13.038 ( 0.018 -0.212 -0.095) 0.233 13.291 ( 9.334 1.292 3.688) 10.119 13.421 ( 3.401 0.196 2.292) 4.105 13.535 ( -3.025 3.096 -6.507) 7.815 14.565 ( -0.967 0.686 7.643) 7.734 14.668 ( 2.065 0.785 -5.815) 6.220 15.536 ( -2.339 -1.029 -0.603) 2.625 15.923 ( -1.915 -2.356 0.224) 3.045 18.416 ( 1.014 0.176 4.095) 4.222 18.507 ( 0.889 1.001 -5.196) 5.365 21.339 ( -2.317 -0.364 -0.286) 2.363 26.075 ( 0.569 -0.450 -1.667) 1.818 26.764 ( -0.705 0.689 3.375) 3.516 26.836 ( 0.467 0.690 -5.597) 5.658 28.134 ( 0.205 0.330 -0.018) 0.389 29.821 ( -0.008 -0.004 0.007) 0.011 30.479 ( 1.311 1.143 7.357) 7.559 30.616 ( 0.641 -4.953 -0.122) 4.996 30.718 ( -3.295 0.131 -2.819) 4.338 30.855 ( -1.824 1.517 -0.226) 2.383 31.409 ( 4.493 0.074 1.878) 4.870 31.519 ( 4.162 2.573 0.330) 4.904 31.740 ( -6.603 -2.466 -1.596) 7.227 ======================= Grid point 61 (25/52) ======================= q-point: (-0.57 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -1.066 1.026 -12.861) 12.946 1.340 ( 4.626 0.614 17.926) 18.523 1.726 ( -2.071 0.123 3.001) 3.648 1.876 ( 15.073 -8.336 -7.953) 18.972 2.234 ( 10.892 -6.559 -11.565) 17.187 2.414 ( -8.016 5.051 -7.029) 11.797 2.471 ( 6.308 -2.977 0.924) 7.036 2.733 ( -0.422 3.572 4.298) 5.604 2.785 ( -8.071 -3.620 -6.071) 10.729 2.902 ( 10.079 3.850 -2.155) 11.002 3.008 ( -2.592 -5.168 -1.498) 5.973 3.056 ( -2.745 -0.850 -7.659) 8.181 3.276 ( -5.059 2.020 6.991) 8.862 3.366 ( -3.673 2.880 3.452) 5.805 3.522 ( 0.970 1.701 3.145) 3.704 3.557 ( -0.196 2.633 0.586) 2.704 3.591 ( 4.270 -5.435 -0.978) 6.981 3.701 ( 1.910 3.193 3.781) 5.305 3.800 ( -4.290 6.595 -5.236) 9.450 3.887 ( -0.971 -3.064 8.681) 9.257 4.060 ( -3.442 -0.248 -2.150) 4.066 4.120 ( -4.393 -1.513 -3.505) 5.820 4.245 ( -8.222 6.665 1.525) 10.693 4.379 ( -10.798 5.066 -1.729) 12.052 4.393 ( 0.297 -1.751 -2.513) 3.077 4.585 ( 1.910 -4.068 -1.833) 4.854 4.641 ( 3.497 -0.663 -1.497) 3.861 4.779 ( 2.171 -2.488 3.218) 4.611 4.816 ( -1.581 0.750 2.513) 3.062 4.963 ( 8.633 -5.615 -6.903) 12.397 5.192 ( 6.664 -1.303 4.397) 8.089 5.278 ( 2.211 -2.641 -4.447) 5.625 5.349 ( 3.323 -3.944 -3.944) 6.493 5.371 ( 1.274 -3.907 1.740) 4.463 5.532 ( 2.190 0.191 0.864) 2.362 5.562 ( 4.312 -2.099 -5.577) 7.356 5.696 ( -3.152 3.553 -0.354) 4.763 5.705 ( 6.608 2.495 10.568) 12.711 5.867 ( 1.909 2.208 -3.270) 4.383 5.945 ( -7.091 7.608 -5.242) 11.647 6.017 ( -7.863 0.389 2.209) 8.177 6.074 ( -0.292 -5.592 -5.236) 7.666 6.152 ( -3.117 2.030 6.684) 7.650 6.193 ( 6.616 -2.612 0.189) 7.116 6.311 ( 5.036 -1.704 0.789) 5.375 6.450 ( -4.191 3.587 3.775) 6.684 6.575 ( -4.113 2.340 5.108) 6.963 6.629 ( -6.418 0.094 1.896) 6.693 6.668 ( 0.602 -0.651 0.362) 0.958 6.753 ( 3.293 -1.324 -2.960) 4.621 6.842 ( -3.662 1.827 -2.103) 4.601 6.906 ( -1.788 0.891 -2.830) 3.464 7.008 ( 2.156 1.893 9.912) 10.319 7.185 ( -9.541 1.406 -1.179) 9.716 7.375 ( 3.744 0.661 -7.758) 8.640 7.481 ( 1.148 -4.255 -2.331) 4.985 7.706 ( 3.385 -1.323 -1.424) 3.903 7.852 ( 0.137 -1.009 -3.857) 3.989 7.858 ( 2.327 -0.063 1.913) 3.013 8.194 ( 0.186 1.908 -3.825) 4.278 8.418 ( -3.810 4.371 12.274) 13.574 8.791 ( 2.572 0.961 -1.607) 3.181 8.876 ( -2.105 -0.270 3.397) 4.005 9.573 ( -0.275 -0.644 -0.954) 1.184 10.442 ( 2.467 1.827 -0.947) 3.213 10.526 ( -2.251 -0.477 -6.496) 6.891 10.719 ( -2.123 2.154 5.944) 6.669 10.805 ( 3.316 0.731 -1.289) 3.632 10.826 ( -0.737 -2.630 2.203) 3.509 10.950 ( -3.357 -1.127 1.884) 4.011 11.847 ( -0.451 -0.677 0.179) 0.833 12.171 ( -0.277 -0.253 0.006) 0.376 12.421 ( 3.022 -0.863 1.510) 3.487 13.040 ( -0.143 0.152 0.281) 0.350 13.309 ( 9.693 -0.673 -3.924) 10.479 13.375 ( 3.391 -1.135 -1.967) 4.082 13.569 ( -3.624 -3.042 7.107) 8.538 14.558 ( -0.465 -0.300 -7.779) 7.799 14.673 ( 1.805 -1.193 5.727) 6.122 15.536 ( -2.321 1.142 0.451) 2.625 15.922 ( -1.888 2.352 -0.244) 3.026 18.436 ( -0.830 -0.986 -3.928) 4.134 18.491 ( 2.477 -0.324 5.497) 6.038 21.334 ( -1.917 0.563 -0.413) 2.040 26.078 ( 0.335 0.326 2.121) 2.172 26.765 ( -0.846 -0.802 -3.577) 3.762 26.832 ( 0.861 -0.438 5.302) 5.389 28.134 ( 0.216 -0.322 -0.002) 0.388 29.821 ( -0.007 0.005 -0.009) 0.012 30.474 ( 1.484 -0.625 -7.407) 7.580 30.639 ( 0.799 2.885 2.849) 4.133 30.693 ( -3.403 2.709 -1.607) 4.637 30.860 ( -1.880 -2.941 1.961) 4.003 31.428 ( 4.059 -2.096 1.743) 4.889 31.491 ( 4.369 0.745 -5.432) 7.011 31.753 ( -6.624 1.260 3.234) 7.478 ======================= Grid point 64 (26/52) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 9.552 17.501 -0.000) 19.939 0.774 ( 25.679 1.155 0.000) 25.705 1.342 ( 15.408 -3.824 0.000) 15.875 1.736 ( 57.040 -3.324 0.000) 57.137 2.001 ( -16.117 2.456 -0.000) 16.303 2.125 ( -6.466 -0.715 -0.000) 6.506 2.323 ( -1.267 -0.280 -0.000) 1.298 2.352 ( 4.263 -3.674 0.000) 5.628 2.480 ( -6.292 1.175 -0.000) 6.401 2.614 ( -5.524 4.459 -0.000) 7.099 2.903 ( 0.784 -1.217 0.000) 1.447 3.170 ( 1.065 -6.523 0.000) 6.610 3.318 ( 8.251 5.548 0.000) 9.943 3.429 ( -3.571 -0.353 -0.000) 3.589 3.548 ( -10.487 -5.487 -0.000) 11.836 3.693 ( 1.254 5.346 -0.000) 5.491 3.696 ( -4.297 5.552 -0.000) 7.020 3.772 ( 0.049 -4.161 0.000) 4.161 3.800 ( -2.830 -8.402 0.000) 8.865 4.057 ( 0.944 -0.703 0.000) 1.177 4.064 ( 3.591 4.858 -0.000) 6.041 4.296 ( -0.249 2.117 -0.000) 2.131 4.384 ( -17.529 1.772 -0.000) 17.619 4.468 ( 2.571 -2.921 0.000) 3.892 4.528 ( -6.011 1.842 -0.000) 6.287 4.559 ( 0.480 -9.210 0.000) 9.223 4.584 ( 5.833 6.960 -0.000) 9.081 4.659 ( 7.135 -6.195 0.000) 9.450 4.724 ( -2.316 3.731 -0.000) 4.392 4.918 ( -5.371 2.851 -0.000) 6.081 5.013 ( 12.487 0.482 0.000) 12.496 5.029 ( -6.793 5.444 -0.000) 8.705 5.226 ( -2.129 -3.533 0.000) 4.125 5.254 ( 3.965 5.622 -0.000) 6.879 5.352 ( 3.434 2.306 0.000) 4.136 5.408 ( 9.132 -0.266 0.000) 9.136 5.563 ( 4.079 -9.812 0.000) 10.626 5.765 ( -2.575 1.909 -0.000) 3.205 5.853 ( 6.093 1.145 0.000) 6.200 5.996 ( -7.438 0.084 -0.000) 7.439 6.128 ( 2.523 1.223 0.000) 2.804 6.207 ( -2.916 3.498 -0.000) 4.554 6.267 ( 0.993 -3.940 0.000) 4.063 6.395 ( 1.213 1.650 -0.000) 2.048 6.471 ( 11.696 2.074 0.000) 11.878 6.532 ( 0.876 -4.077 0.000) 4.170 6.589 ( 1.530 1.249 0.000) 1.975 6.684 ( -8.773 1.170 -0.000) 8.850 6.747 ( -9.587 -2.483 -0.000) 9.903 6.764 ( -1.617 -4.355 0.000) 4.646 6.891 ( -6.276 1.498 -0.000) 6.453 6.900 ( 4.676 3.897 0.000) 6.087 7.155 ( 0.962 -7.134 0.000) 7.198 7.189 ( 0.168 -3.031 0.000) 3.036 7.236 ( -5.469 2.945 -0.000) 6.212 7.414 ( 6.137 -1.291 0.000) 6.271 7.447 ( 1.946 -2.255 0.000) 2.979 7.648 ( -1.131 2.914 -0.000) 3.125 7.778 ( 0.563 -1.504 0.000) 1.605 8.302 ( -1.292 0.774 -0.000) 1.506 8.644 ( -4.081 6.945 -0.000) 8.056 8.965 ( -8.774 -0.213 -0.000) 8.776 9.247 ( -8.515 1.319 -0.000) 8.616 9.452 ( 4.348 -0.006 0.000) 4.348 10.287 ( 3.439 1.621 0.000) 3.802 10.487 ( 3.254 -4.939 0.000) 5.915 10.779 ( -4.836 -2.069 -0.000) 5.260 10.826 ( -2.431 2.245 -0.000) 3.309 10.873 ( -7.384 -5.070 -0.000) 8.957 11.181 ( 8.805 2.801 0.000) 9.240 11.852 ( 6.305 0.400 0.000) 6.317 12.150 ( 0.823 -0.125 0.000) 0.833 12.320 ( 4.880 0.602 0.000) 4.917 13.020 ( -0.906 1.499 -0.000) 1.751 13.085 ( -0.062 0.386 -0.000) 0.391 13.181 ( 3.997 0.109 0.000) 3.998 14.213 ( -7.315 0.268 -0.000) 7.320 14.475 ( 1.544 -3.513 0.000) 3.837 14.512 ( 3.736 3.450 0.000) 5.086 15.662 ( -0.980 -0.067 -0.000) 0.983 15.949 ( -8.048 -0.021 -0.000) 8.048 18.386 ( 3.056 1.933 0.000) 3.616 18.676 ( -3.325 0.672 -0.000) 3.392 21.378 ( 1.238 -3.337 0.000) 3.559 26.179 ( -3.397 2.477 -0.000) 4.205 26.761 ( 5.369 -0.219 0.000) 5.374 27.215 ( -3.638 -2.746 -0.000) 4.558 28.115 ( 1.923 -0.068 0.000) 1.924 29.821 ( -0.008 -0.000 -0.000) 0.008 30.134 ( -0.637 0.142 -0.000) 0.653 30.259 ( -2.493 -0.221 -0.000) 2.503 30.795 ( -2.377 0.231 -0.000) 2.388 30.964 ( 8.901 -0.151 0.000) 8.903 31.272 ( -0.103 1.084 -0.000) 1.089 31.442 ( 1.343 -1.042 0.000) 1.700 31.900 ( -4.567 0.904 -0.000) 4.656 ======================= Grid point 67 (27/52) ======================= q-point: (-0.71 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.423 5.488 -13.942) 14.989 1.399 ( 2.452 -1.002 14.783) 15.019 1.704 ( -0.644 0.025 1.708) 1.825 2.051 ( 3.652 1.758 -7.875) 8.856 2.301 ( 2.523 1.351 -6.178) 6.808 2.476 ( 8.397 3.875 -3.803) 10.000 2.548 ( -9.784 8.041 -2.821) 12.975 2.618 ( 7.072 -10.722 3.824) 13.401 2.695 ( -6.111 2.374 -1.532) 6.733 2.928 ( 2.839 -3.237 -19.437) 19.908 3.015 ( 4.142 2.720 -4.497) 6.692 3.151 ( -0.826 6.058 9.174) 11.025 3.247 ( -4.734 3.210 13.901) 15.032 3.252 ( 0.011 -9.333 -1.705) 9.487 3.488 ( -2.194 -1.994 0.571) 3.019 3.533 ( -5.691 -5.814 5.875) 10.035 3.684 ( 2.947 3.000 0.992) 4.321 3.698 ( 0.884 0.824 0.764) 1.430 3.755 ( 5.794 3.663 -6.055) 9.147 3.958 ( 3.122 -0.695 7.198) 7.877 4.026 ( -9.943 -5.364 -0.784) 11.325 4.043 ( -3.563 -2.598 -0.496) 4.437 4.123 ( -1.974 -0.631 -1.707) 2.684 4.267 ( -3.603 -5.834 1.264) 6.973 4.401 ( -1.075 0.118 -2.770) 2.974 4.618 ( 0.249 1.718 1.202) 2.111 4.683 ( 2.588 -1.398 -7.358) 7.924 4.774 ( -0.370 2.562 2.244) 3.426 4.814 ( -0.500 -1.198 3.022) 3.290 5.141 ( 4.751 1.955 1.213) 5.279 5.222 ( -2.442 6.530 -2.652) 7.459 5.301 ( 2.094 -2.824 -0.214) 3.522 5.329 ( -0.591 -1.889 6.390) 6.689 5.481 ( -0.393 4.769 -11.183) 12.164 5.538 ( 1.245 2.688 -1.311) 3.239 5.614 ( 1.020 2.040 -3.022) 3.786 5.627 ( 8.033 -1.745 4.593) 9.416 5.720 ( -1.619 4.457 -6.491) 8.039 5.849 ( 4.831 -1.973 -1.149) 5.343 5.909 ( -2.868 -3.510 -0.093) 4.533 5.965 ( -2.803 -2.802 2.590) 4.734 6.063 ( -0.573 1.945 -0.281) 2.047 6.170 ( 4.351 2.748 8.344) 9.803 6.303 ( -1.757 0.908 0.273) 1.996 6.335 ( -1.507 -1.648 -7.103) 7.446 6.399 ( 3.985 -0.375 5.534) 6.830 6.478 ( -5.684 -0.638 4.050) 7.008 6.523 ( -2.475 -0.985 0.354) 2.687 6.679 ( -0.908 -0.553 -2.666) 2.870 6.787 ( -0.007 -1.161 4.103) 4.264 6.847 ( -0.892 -4.371 -5.734) 7.265 6.894 ( -0.477 -0.275 -0.618) 0.828 6.979 ( -1.820 0.997 10.380) 10.586 7.101 ( -2.168 -1.147 -2.910) 3.806 7.389 ( -0.327 -1.839 -10.852) 11.012 7.555 ( 3.134 0.604 10.390) 10.870 7.719 ( -1.201 -0.616 -3.030) 3.317 7.857 ( 1.639 3.186 -3.245) 4.833 7.905 ( 1.855 1.239 1.313) 2.589 8.190 ( -0.384 -2.247 -10.387) 10.634 8.337 ( 0.128 3.237 9.849) 10.368 8.814 ( 0.908 -1.159 -1.778) 2.309 8.853 ( -0.760 1.084 3.159) 3.425 9.576 ( -0.488 -0.570 0.218) 0.781 10.455 ( 1.897 1.196 -1.566) 2.735 10.529 ( -1.910 -3.814 -7.111) 8.292 10.655 ( -0.312 2.509 7.884) 8.279 10.839 ( 1.157 -0.097 -1.093) 1.594 10.853 ( 2.053 1.019 1.166) 2.571 10.914 ( -3.770 -2.163 3.181) 5.386 11.847 ( -0.599 -0.553 0.837) 1.169 12.161 ( -0.194 -0.128 -0.702) 0.740 12.462 ( 1.788 1.753 2.760) 3.727 13.038 ( 0.007 0.069 0.095) 0.117 13.397 ( 0.133 0.682 -6.963) 6.997 13.431 ( 2.839 0.282 -0.029) 2.854 13.513 ( 0.049 2.344 7.371) 7.735 14.562 ( -0.203 -0.618 -8.859) 8.883 14.693 ( 0.479 0.822 8.215) 8.270 15.510 ( -0.994 -1.077 0.424) 1.525 15.894 ( -0.130 -0.135 -2.117) 2.125 18.431 ( -0.489 0.358 -4.604) 4.644 18.515 ( 0.995 0.314 6.375) 6.460 21.318 ( -1.032 -1.283 0.542) 1.733 26.078 ( 0.391 0.542 1.610) 1.743 26.764 ( -0.769 -0.702 -3.504) 3.655 26.841 ( 0.149 -0.085 6.693) 6.695 28.138 ( -0.033 -0.041 0.313) 0.317 29.820 ( -0.002 -0.003 -0.012) 0.013 30.527 ( 2.860 -1.242 -5.855) 6.633 30.544 ( -2.199 2.737 -10.825) 11.380 30.691 ( 2.652 1.245 6.601) 7.221 30.872 ( -4.132 -3.554 5.216) 7.543 31.461 ( 3.703 5.554 -2.940) 7.294 31.590 ( 1.257 -8.042 -3.416) 8.828 31.632 ( -3.976 3.518 4.891) 7.219 ======================= Grid point 69 (28/52) ======================= q-point: (-0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -2.489 -3.683 -8.690) 9.761 1.618 ( 0.859 -1.597 11.205) 11.350 1.743 ( -2.413 1.604 -0.690) 2.979 1.844 ( 4.515 2.021 -12.742) 13.669 2.150 ( 2.149 -7.888 -12.130) 14.627 2.275 ( 10.114 -7.536 -7.692) 14.773 2.497 ( 6.402 0.303 -8.017) 10.264 2.584 ( -6.393 -3.022 -6.174) 9.387 2.712 ( -3.305 8.401 -5.951) 10.813 2.814 ( -5.329 1.725 -0.585) 5.632 2.916 ( 0.856 6.211 -5.943) 8.639 3.122 ( 4.645 -6.370 0.149) 7.886 3.312 ( 1.586 -2.778 2.086) 3.819 3.448 ( 0.089 -4.261 9.730) 10.623 3.522 ( -2.799 2.144 3.182) 4.749 3.597 ( 1.111 0.210 4.088) 4.242 3.684 ( -1.676 6.866 3.025) 7.687 3.728 ( 1.481 -3.075 2.981) 4.531 3.796 ( 2.320 6.490 -7.405) 10.116 3.924 ( -0.663 -1.324 5.884) 6.067 3.961 ( -5.573 -2.193 0.699) 6.030 4.091 ( 2.797 1.013 2.737) 4.043 4.223 ( -7.435 -1.438 3.936) 8.534 4.284 ( -0.900 6.173 4.263) 7.556 4.330 ( -0.097 -0.257 -3.245) 3.257 4.550 ( 2.455 -1.857 -5.663) 6.446 4.644 ( -0.518 2.215 -0.885) 2.441 4.783 ( 1.165 -2.597 -5.773) 6.437 4.861 ( -1.164 2.428 4.944) 5.630 4.987 ( 5.150 -7.884 -9.746) 13.552 5.132 ( 4.627 -2.759 -3.967) 6.690 5.244 ( -2.722 -0.922 -5.991) 6.644 5.331 ( 3.643 -4.713 -2.854) 6.605 5.433 ( 1.285 -3.965 -6.604) 7.809 5.558 ( -0.167 -0.896 0.543) 1.061 5.571 ( 0.096 1.335 -4.073) 4.287 5.693 ( 0.065 0.308 13.957) 13.960 5.729 ( -8.111 11.238 -4.265) 14.500 5.846 ( -2.140 -0.105 -0.205) 2.153 5.900 ( -1.968 5.924 -4.368) 7.619 6.016 ( 5.886 -4.077 -2.700) 7.653 6.036 ( 1.913 -2.384 8.953) 9.461 6.202 ( 4.374 -3.016 2.302) 5.791 6.339 ( 0.759 -0.715 6.314) 6.399 6.397 ( 3.782 1.089 1.502) 4.212 6.417 ( -5.666 4.866 4.489) 8.713 6.536 ( -5.049 -0.992 0.226) 5.151 6.582 ( -3.789 0.908 1.464) 4.162 6.643 ( -4.190 -1.120 -0.878) 4.425 6.764 ( 2.130 2.870 0.414) 3.598 6.814 ( 1.705 0.447 -3.365) 3.799 6.918 ( 1.170 -0.131 5.072) 5.207 7.045 ( -1.493 3.163 -5.469) 6.492 7.135 ( -5.956 0.358 2.557) 6.492 7.239 ( 2.558 0.413 -0.567) 2.653 7.635 ( -2.075 -0.478 -5.145) 5.568 7.662 ( 11.325 -3.226 4.547) 12.623 7.792 ( 2.376 -3.481 -5.477) 6.910 7.895 ( 1.624 -0.972 -1.450) 2.385 8.086 ( -5.955 4.035 -5.530) 9.073 8.525 ( -5.018 0.261 9.274) 10.548 8.799 ( 0.625 3.103 -0.445) 3.196 8.916 ( -1.403 -1.043 4.497) 4.825 9.567 ( 0.776 -0.617 -0.318) 1.041 10.375 ( -0.074 0.845 -6.955) 7.007 10.501 ( 0.659 0.060 2.705) 2.785 10.744 ( -1.958 1.402 -2.412) 3.408 10.867 ( -0.053 -1.239 2.425) 2.724 10.877 ( 7.080 2.978 5.474) 9.432 10.944 ( -5.505 -2.762 4.166) 7.436 11.854 ( 0.230 -0.399 0.954) 1.059 12.151 ( -0.710 0.775 -1.157) 1.564 12.537 ( 3.075 -3.127 7.172) 8.407 13.042 ( -0.125 -0.013 0.367) 0.388 13.288 ( 1.810 -2.013 -4.976) 5.665 13.390 ( 2.988 -2.135 -3.358) 4.976 13.667 ( -3.165 1.506 8.776) 9.450 14.421 ( -0.289 0.895 -8.386) 8.439 14.794 ( 2.255 -2.572 5.565) 6.532 15.528 ( -1.057 1.238 1.822) 2.443 15.857 ( -2.262 2.278 -4.386) 5.435 18.369 ( -0.501 -0.465 -3.031) 3.107 18.621 ( 1.077 -0.761 7.071) 7.193 21.324 ( 0.011 0.908 0.834) 1.233 26.135 ( -0.302 -0.375 4.742) 4.767 26.714 ( 0.110 0.052 -1.935) 1.939 26.958 ( 0.832 -0.248 8.592) 8.635 28.142 ( 0.328 -0.302 0.492) 0.664 29.820 ( -0.007 0.008 -0.025) 0.027 30.355 ( 0.740 -0.635 -10.144) 10.190 30.427 ( -3.734 3.741 -12.548) 13.616 30.828 ( 1.005 -0.332 7.045) 7.124 30.896 ( 0.754 -1.477 3.862) 4.203 31.425 ( -0.515 -3.530 -5.290) 6.380 31.486 ( 3.742 1.713 -1.974) 4.564 31.744 ( -3.388 1.717 4.506) 5.893 ======================= Grid point 71 (29/52) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -0.786 -14.971 0.000) 14.991 1.076 ( 12.422 -4.048 0.000) 13.065 1.530 ( 13.005 -1.920 0.000) 13.146 1.753 ( -15.379 -0.979 -0.000) 15.411 2.008 ( -7.722 2.874 -0.000) 8.240 2.222 ( 0.813 -0.329 0.000) 0.877 2.370 ( -7.970 0.333 -0.000) 7.977 2.452 ( 4.905 -1.692 0.000) 5.189 2.529 ( -1.892 -0.142 -0.000) 1.897 2.650 ( 34.199 -9.147 0.000) 35.402 2.943 ( 10.717 -2.846 0.000) 11.088 3.255 ( -1.073 -1.414 0.000) 1.775 3.389 ( 3.902 0.450 0.000) 3.928 3.391 ( 1.613 2.126 -0.000) 2.669 3.506 ( -9.926 2.963 -0.000) 10.359 3.528 ( -5.056 -4.872 -0.000) 7.022 3.665 ( 4.338 4.248 0.000) 6.072 3.851 ( -0.477 -7.615 0.000) 7.630 3.866 ( 4.387 -2.974 0.000) 5.300 4.021 ( 3.397 7.220 -0.000) 7.979 4.024 ( -7.529 5.555 -0.000) 9.357 4.198 ( -3.448 -1.273 -0.000) 3.676 4.261 ( 3.609 4.984 -0.000) 6.153 4.384 ( -5.827 6.190 -0.000) 8.501 4.451 ( -5.415 -0.317 -0.000) 5.424 4.619 ( 11.711 4.973 0.000) 12.723 4.674 ( 0.601 -1.188 0.000) 1.331 4.683 ( -0.813 0.029 -0.000) 0.813 4.793 ( -1.376 -0.665 -0.000) 1.529 4.857 ( 1.054 -7.477 0.000) 7.551 4.940 ( -3.869 -1.551 -0.000) 4.169 5.106 ( 4.961 0.035 0.000) 4.961 5.187 ( 3.001 9.811 -0.000) 10.260 5.268 ( -2.545 -6.812 0.000) 7.272 5.351 ( 1.814 2.490 -0.000) 3.080 5.639 ( 12.580 -1.864 0.000) 12.717 5.659 ( -4.276 -2.944 -0.000) 5.191 5.712 ( -0.602 -0.168 -0.000) 0.625 5.917 ( -1.541 -2.338 0.000) 2.801 5.969 ( 0.368 -7.761 0.000) 7.770 6.083 ( -5.912 7.188 -0.000) 9.307 6.116 ( 1.486 2.249 -0.000) 2.695 6.387 ( 3.867 1.018 0.000) 3.998 6.407 ( 3.778 -9.882 0.000) 10.579 6.530 ( -8.701 0.400 -0.000) 8.710 6.535 ( -6.087 3.064 -0.000) 6.814 6.545 ( -0.607 3.063 -0.000) 3.122 6.556 ( 1.039 0.530 0.000) 1.167 6.681 ( 3.582 3.109 0.000) 4.743 6.760 ( -7.941 3.990 -0.000) 8.887 6.805 ( 2.230 4.492 -0.000) 5.015 6.928 ( 3.070 0.060 0.000) 3.070 7.107 ( -8.744 1.644 -0.000) 8.898 7.191 ( 2.194 5.096 -0.000) 5.548 7.332 ( 6.284 -10.133 0.000) 11.923 7.492 ( -3.541 -4.318 0.000) 5.584 7.546 ( 10.001 -5.550 0.000) 11.438 7.598 ( 0.559 1.774 -0.000) 1.860 7.800 ( 0.420 -0.260 0.000) 0.494 8.175 ( -4.946 9.691 -0.000) 10.881 8.529 ( -10.118 -4.029 -0.000) 10.890 8.910 ( -3.958 -4.112 0.000) 5.707 9.064 ( -7.926 7.408 -0.000) 10.849 9.525 ( 4.935 -0.968 0.000) 5.029 10.301 ( 3.462 2.484 0.000) 4.261 10.594 ( 3.558 -1.687 0.000) 3.937 10.712 ( -5.421 1.789 -0.000) 5.709 10.775 ( -5.351 -3.600 -0.000) 6.450 10.853 ( -8.334 -6.646 -0.000) 10.660 11.230 ( 8.956 6.601 0.000) 11.126 11.921 ( 7.264 3.582 0.000) 8.099 12.153 ( -0.091 0.697 -0.000) 0.703 12.449 ( 3.944 -9.337 0.000) 10.136 13.032 ( 0.779 -1.998 0.000) 2.145 13.105 ( 0.806 -4.028 0.000) 4.108 13.261 ( 7.006 -0.500 0.000) 7.024 14.023 ( -12.336 6.867 -0.000) 14.118 14.420 ( 1.445 8.294 -0.000) 8.419 14.660 ( 4.738 -10.005 0.000) 11.070 15.653 ( 0.980 1.266 -0.000) 1.601 15.803 ( -10.459 2.299 -0.000) 10.709 18.367 ( 2.453 4.622 -0.000) 5.233 18.673 ( -2.934 -4.903 0.000) 5.713 21.417 ( 1.871 1.137 0.000) 2.189 26.137 ( -3.608 -2.938 -0.000) 4.653 26.796 ( 5.549 4.725 0.000) 7.288 27.191 ( -3.288 -0.376 -0.000) 3.309 28.146 ( 1.989 -0.238 0.000) 2.003 29.820 ( -0.012 0.023 -0.000) 0.026 30.124 ( -0.318 0.129 -0.000) 0.343 30.222 ( -2.194 0.926 -0.000) 2.381 30.782 ( -3.478 -3.801 0.000) 5.152 31.079 ( 10.005 2.507 0.000) 10.314 31.271 ( -0.038 -1.020 0.000) 1.020 31.472 ( 1.814 -0.014 0.000) 1.814 31.817 ( -6.242 -0.054 -0.000) 6.243 ======================= Grid point 72 (30/52) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -0.866 10.017 7.796) 12.723 1.287 ( 14.841 1.104 22.929) 27.336 1.565 ( 14.272 2.497 0.701) 14.506 1.827 ( -16.266 2.604 5.770) 17.454 1.945 ( -4.883 -0.773 -8.898) 10.179 2.235 ( -3.487 -1.487 6.119) 7.198 2.292 ( 5.310 -8.228 -0.914) 9.835 2.461 ( -4.100 -1.298 6.153) 7.507 2.544 ( 13.428 0.033 5.454) 14.493 2.721 ( 13.740 7.586 5.871) 16.758 2.968 ( 3.261 -2.044 5.223) 6.488 3.162 ( 2.590 -7.553 -1.109) 8.061 3.376 ( 0.025 -1.382 -3.037) 3.337 3.416 ( 6.661 4.672 -0.558) 8.155 3.518 ( -3.466 -2.456 4.297) 6.043 3.557 ( -5.608 6.382 -3.153) 9.062 3.648 ( -1.786 -4.113 -4.833) 6.593 3.755 ( 1.482 -0.691 -1.223) 2.042 3.909 ( -0.288 -3.889 8.956) 9.768 4.015 ( -4.441 2.986 -3.011) 6.141 4.110 ( -0.083 -1.025 1.316) 1.670 4.167 ( -4.963 -0.988 -0.811) 5.125 4.265 ( -3.513 -1.919 -8.181) 9.108 4.417 ( -0.587 2.897 2.863) 4.115 4.491 ( -1.301 2.730 1.722) 3.480 4.591 ( 4.538 -7.085 -1.590) 8.563 4.652 ( -2.607 -0.029 -2.784) 3.814 4.712 ( 7.773 9.382 0.379) 12.190 4.835 ( 4.942 -3.910 1.782) 6.549 4.872 ( -1.463 -0.734 7.213) 7.396 4.935 ( -1.011 7.828 -2.385) 8.246 5.120 ( -0.581 -2.445 0.165) 2.519 5.191 ( 4.690 1.745 0.435) 5.023 5.326 ( -0.036 5.543 1.624) 5.776 5.483 ( 3.764 3.163 10.091) 11.225 5.494 ( 4.028 -5.562 -4.998) 8.493 5.672 ( 9.109 -4.014 4.863) 11.079 5.738 ( -0.995 2.952 -3.210) 4.474 5.880 ( 0.086 -4.032 0.262) 4.041 5.896 ( -7.254 -1.103 0.731) 7.373 6.071 ( -0.493 0.783 -8.007) 8.060 6.211 ( -2.418 5.593 1.255) 6.221 6.271 ( 2.739 -4.486 -3.480) 6.304 6.306 ( -0.821 3.533 -5.030) 6.202 6.462 ( -4.284 -1.374 -4.027) 6.038 6.516 ( -4.845 -3.428 -5.035) 7.783 6.611 ( 3.396 0.554 0.064) 3.442 6.649 ( -1.592 3.559 2.804) 4.803 6.721 ( -0.261 -1.701 3.424) 3.832 6.775 ( -2.198 -2.026 1.293) 3.256 6.851 ( -0.510 0.626 3.759) 3.845 6.995 ( 2.748 5.549 4.276) 7.524 7.036 ( -6.701 -5.711 -6.717) 11.074 7.192 ( 2.397 -4.553 -1.554) 5.375 7.239 ( 1.455 2.615 1.196) 3.223 7.448 ( 1.089 -6.225 2.042) 6.642 7.538 ( 4.556 1.890 2.702) 5.624 7.663 ( -1.674 -0.226 4.913) 5.195 7.809 ( -0.286 -1.546 2.775) 3.189 8.273 ( -4.137 0.466 0.032) 4.163 8.535 ( -11.087 10.049 -2.804) 15.224 8.835 ( -3.271 -3.591 -3.063) 5.743 9.085 ( -6.857 1.830 -5.586) 9.032 9.528 ( 4.942 -0.063 1.232) 5.093 10.358 ( 3.526 1.603 2.558) 4.642 10.507 ( 2.805 -3.408 -3.019) 5.347 10.713 ( -5.537 -0.346 0.340) 5.558 10.759 ( -6.148 -3.741 -0.665) 7.227 10.834 ( -4.188 0.215 5.679) 7.059 11.241 ( 7.043 1.719 -6.038) 9.435 11.931 ( 7.760 0.809 -3.161) 8.418 12.162 ( -0.045 -0.192 0.687) 0.715 12.375 ( 3.120 0.041 -0.341) 3.139 13.020 ( 0.199 0.929 0.388) 1.026 13.083 ( 0.497 0.824 -0.400) 1.043 13.276 ( 6.936 -0.271 2.044) 7.236 13.944 ( -5.921 0.640 -14.092) 15.299 14.540 ( 1.619 -3.905 3.552) 5.521 14.572 ( 3.619 3.769 0.720) 5.274 15.623 ( -0.288 -0.159 -3.025) 3.043 15.881 ( -10.166 -0.035 5.521) 11.568 18.428 ( 2.788 2.737 -0.111) 3.908 18.582 ( -1.457 -0.876 -5.037) 5.316 21.392 ( 2.030 -2.485 -0.937) 3.343 26.120 ( -3.118 1.722 -1.423) 3.835 26.826 ( 5.242 0.589 -1.393) 5.456 27.053 ( 0.141 -2.579 -11.474) 11.761 28.139 ( 1.958 -0.076 -0.469) 2.015 29.820 ( -0.009 -0.001 0.004) 0.010 30.251 ( -2.949 0.365 6.326) 6.989 30.303 ( -6.028 -0.680 16.480) 17.561 30.738 ( -2.676 0.139 -2.563) 3.708 31.066 ( 10.491 0.090 -3.766) 11.147 31.285 ( -0.169 1.234 1.694) 2.103 31.454 ( 1.515 -1.725 -1.050) 2.525 31.837 ( -5.598 1.220 1.295) 5.874 ======================= Grid point 78 (31/52) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -4.518 -9.599 0.000) 10.610 1.194 ( -3.310 -9.309 0.000) 9.880 1.674 ( -7.611 -6.055 -0.000) 9.726 1.762 ( 5.317 -12.738 0.000) 13.803 1.879 ( -2.973 3.154 -0.000) 4.334 2.243 ( -3.471 -6.227 0.000) 7.129 2.256 ( -11.070 -2.874 -0.000) 11.437 2.529 ( 7.230 2.784 0.000) 7.748 2.556 ( 7.513 1.209 0.000) 7.609 2.829 ( 4.151 5.333 -0.000) 6.758 2.993 ( -11.757 16.448 -0.000) 20.218 3.265 ( 7.604 6.864 0.000) 10.244 3.331 ( 4.814 -8.883 0.000) 10.103 3.477 ( 1.388 -2.371 0.000) 2.747 3.486 ( -1.394 3.955 -0.000) 4.193 3.636 ( 5.264 -12.605 0.000) 13.660 3.693 ( 2.974 0.572 0.000) 3.028 3.810 ( -3.931 8.756 -0.000) 9.598 3.952 ( -2.325 -8.365 0.000) 8.682 4.021 ( 5.079 -0.386 0.000) 5.094 4.049 ( 12.978 -2.534 0.000) 13.223 4.119 ( -7.190 5.863 -0.000) 9.277 4.196 ( -1.814 7.912 -0.000) 8.117 4.338 ( 5.360 -2.062 0.000) 5.742 4.418 ( 0.739 -1.529 0.000) 1.699 4.580 ( -4.758 6.299 -0.000) 7.894 4.685 ( 9.965 9.636 0.000) 13.862 4.701 ( -0.171 -0.191 0.000) 0.256 4.826 ( 0.111 0.262 -0.000) 0.285 4.890 ( -3.714 -4.052 0.000) 5.497 4.990 ( 3.904 -1.456 0.000) 4.167 5.162 ( 6.818 -4.424 0.000) 8.128 5.196 ( 2.254 -3.765 0.000) 4.388 5.313 ( -3.971 -6.588 0.000) 7.692 5.345 ( 1.193 1.888 -0.000) 2.233 5.602 ( -5.031 -0.851 -0.000) 5.102 5.649 ( 0.870 3.480 -0.000) 3.587 5.741 ( -9.703 14.645 -0.000) 17.567 5.766 ( 2.619 -2.767 0.000) 3.810 6.008 ( 6.921 2.505 0.000) 7.361 6.127 ( -3.040 -9.230 0.000) 9.718 6.209 ( 5.209 -7.121 0.000) 8.823 6.380 ( -9.012 1.977 -0.000) 9.227 6.393 ( -6.589 3.015 -0.000) 7.246 6.463 ( 3.769 -1.872 0.000) 4.208 6.472 ( -3.553 2.051 -0.000) 4.102 6.557 ( -8.207 4.442 -0.000) 9.332 6.561 ( 3.488 3.473 0.000) 4.923 6.622 ( 5.190 -9.487 0.000) 10.814 6.732 ( 8.540 5.720 0.000) 10.279 6.785 ( 2.844 3.110 -0.000) 4.215 6.922 ( 2.384 3.522 -0.000) 4.254 6.956 ( -7.239 3.462 -0.000) 8.024 7.144 ( 4.043 6.834 -0.000) 7.940 7.462 ( -7.305 -3.920 -0.000) 8.291 7.519 ( 1.538 -7.615 0.000) 7.769 7.627 ( 3.514 -0.364 0.000) 3.532 7.794 ( -1.384 0.072 -0.000) 1.386 7.794 ( 1.178 -9.556 0.000) 9.628 7.958 ( -3.136 8.308 -0.000) 8.880 8.477 ( -9.021 -9.457 0.000) 13.070 8.885 ( -2.979 7.203 -0.000) 7.795 8.948 ( 0.230 -4.362 0.000) 4.368 9.589 ( 3.471 0.663 0.000) 3.533 10.321 ( 4.263 2.287 0.000) 4.838 10.618 ( 2.300 3.341 -0.000) 4.057 10.626 ( -4.758 -0.384 -0.000) 4.774 10.770 ( -5.725 -6.492 0.000) 8.655 10.811 ( -10.000 -5.280 -0.000) 11.308 11.263 ( 8.525 5.939 0.000) 10.390 11.956 ( 6.968 5.147 0.000) 8.663 12.137 ( 0.049 1.113 -0.000) 1.114 12.594 ( -4.110 -9.986 0.000) 10.799 13.051 ( -0.258 -0.311 0.000) 0.404 13.246 ( 8.256 -5.231 0.000) 9.774 13.352 ( 6.293 1.642 0.000) 6.503 13.757 ( -13.572 2.922 -0.000) 13.883 14.336 ( 2.382 6.904 -0.000) 7.303 14.840 ( 2.110 -7.394 0.000) 7.689 15.647 ( -8.266 -0.106 -0.000) 8.266 15.652 ( 2.442 2.465 -0.000) 3.470 18.354 ( 2.757 2.371 0.000) 3.636 18.699 ( -2.941 -4.418 0.000) 5.308 21.403 ( 1.550 3.920 -0.000) 4.216 26.148 ( -3.378 -5.250 0.000) 6.243 26.801 ( 5.908 5.689 0.000) 8.202 27.144 ( -2.803 0.830 -0.000) 2.923 28.168 ( 1.237 0.461 0.000) 1.320 29.820 ( 0.003 0.026 -0.000) 0.027 30.126 ( 0.472 -0.445 0.000) 0.649 30.182 ( -1.530 0.992 -0.000) 1.823 30.792 ( -4.659 -5.359 0.000) 7.101 31.151 ( 8.712 5.908 0.000) 10.526 31.292 ( -0.169 -1.924 0.000) 1.932 31.483 ( 1.156 1.796 -0.000) 2.136 31.757 ( -4.935 -3.149 -0.000) 5.854 ======================= Grid point 79 (32/52) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -0.995 -5.533 3.232) 6.484 1.339 ( -7.608 -1.194 22.094) 23.398 1.672 ( 2.801 -4.347 1.931) 5.520 1.694 ( -1.674 -2.931 9.631) 10.205 1.876 ( -5.962 -0.194 -2.303) 6.394 2.153 ( -12.224 -7.202 3.425) 14.596 2.298 ( -10.542 -5.215 9.246) 14.961 2.499 ( 9.156 3.312 -3.316) 10.286 2.640 ( 7.643 4.173 2.386) 9.029 2.946 ( 10.074 1.635 7.020) 12.387 3.107 ( 9.363 -8.205 -7.542) 14.556 3.201 ( -9.681 9.817 0.120) 13.788 3.336 ( 3.303 4.181 -3.256) 6.245 3.416 ( 3.730 -0.360 -2.723) 4.632 3.504 ( 7.226 -5.458 0.218) 9.058 3.579 ( -0.349 -3.347 7.223) 7.968 3.668 ( 3.262 1.008 -7.238) 8.003 3.817 ( -0.854 -5.319 -2.721) 6.035 3.860 ( -2.722 8.391 -4.034) 9.700 3.999 ( 2.939 -4.509 3.495) 6.417 4.098 ( 2.773 6.329 -0.894) 6.968 4.153 ( -6.033 -1.998 -1.109) 6.451 4.294 ( 4.257 -1.170 -2.219) 4.941 4.299 ( -2.279 7.321 0.158) 7.669 4.462 ( 2.069 1.905 6.354) 6.949 4.611 ( 0.335 -2.514 -0.947) 2.707 4.690 ( 6.453 8.241 -4.840) 11.532 4.756 ( 5.387 0.706 0.032) 5.433 4.848 ( 4.141 -0.206 1.992) 4.600 4.919 ( -2.564 -4.332 8.971) 10.287 4.957 ( 0.722 -6.078 6.089) 8.633 5.110 ( 2.653 0.233 -5.624) 6.223 5.214 ( -1.115 -1.521 0.441) 1.937 5.286 ( 1.460 2.802 3.615) 4.801 5.464 ( 2.343 3.961 7.580) 8.867 5.550 ( -2.567 -1.657 -0.011) 3.055 5.703 ( 1.906 3.106 -2.201) 4.257 5.746 ( -2.625 -3.355 1.108) 4.402 5.927 ( -3.338 2.573 0.617) 4.260 5.993 ( -6.907 5.423 -4.159) 9.717 6.044 ( 9.018 -8.648 -3.062) 12.864 6.060 ( 2.310 0.799 -1.878) 3.082 6.260 ( -2.004 -0.131 -6.291) 6.603 6.358 ( -9.494 -4.150 -0.354) 10.368 6.436 ( 3.665 -0.141 -7.416) 8.274 6.473 ( -2.383 -2.191 0.835) 3.343 6.527 ( -7.140 4.014 -4.872) 9.531 6.599 ( -0.967 3.880 0.696) 4.059 6.683 ( 4.086 3.397 4.417) 6.909 6.825 ( 2.584 1.152 -1.695) 3.298 6.874 ( 7.452 4.770 4.912) 10.120 6.964 ( -8.240 -2.055 -2.492) 8.850 7.030 ( 2.511 -0.687 6.775) 7.258 7.205 ( 1.452 4.706 -1.170) 5.062 7.290 ( 2.159 -4.260 -4.434) 6.517 7.504 ( -4.333 -3.405 4.344) 7.017 7.635 ( 4.809 -4.413 1.183) 6.633 7.669 ( 0.644 -4.442 2.038) 4.929 7.814 ( -1.923 -1.526 3.023) 3.894 8.121 ( -4.935 11.110 2.623) 12.436 8.347 ( -11.944 -6.411 -2.593) 13.801 8.873 ( 0.891 -3.663 -2.124) 4.327 8.953 ( -4.222 5.138 -2.778) 7.207 9.598 ( 4.847 0.268 0.324) 4.865 10.373 ( 3.921 2.789 2.170) 5.278 10.580 ( 0.713 -2.055 -4.354) 4.868 10.634 ( -6.368 -1.062 0.261) 6.462 10.730 ( -5.209 -3.162 1.786) 6.350 10.779 ( -5.669 -1.853 4.721) 7.607 11.285 ( 5.927 3.847 -5.601) 9.016 11.997 ( 7.566 4.508 -4.137) 9.730 12.150 ( -0.814 0.483 0.039) 0.947 12.459 ( 1.091 -5.522 -1.944) 5.955 13.041 ( 0.708 -0.646 -0.467) 1.067 13.142 ( 4.153 -7.377 -0.024) 8.466 13.384 ( 8.008 0.267 1.441) 8.141 13.761 ( -14.558 4.231 -7.012) 16.703 14.477 ( 2.653 8.648 3.238) 9.608 14.713 ( 2.788 -9.103 -0.627) 9.541 15.599 ( -3.639 0.999 -2.984) 4.811 15.763 ( -4.165 1.178 6.382) 7.712 18.401 ( 2.368 4.224 -0.086) 4.843 18.609 ( -2.277 -4.786 -2.964) 6.072 21.429 ( 2.137 1.481 -1.593) 3.049 26.086 ( -2.487 -2.007 -1.002) 3.349 26.852 ( 4.864 4.257 -2.159) 6.815 27.076 ( -1.681 -1.629 -7.864) 8.205 28.165 ( 1.610 0.125 -0.860) 1.829 29.820 ( -0.002 0.019 0.009) 0.021 30.208 ( -1.721 0.601 8.514) 8.707 30.251 ( -2.576 0.237 8.557) 8.940 30.720 ( -3.236 -2.945 -1.832) 4.743 31.179 ( 9.530 3.684 -4.061) 10.995 31.285 ( 0.203 -1.067 1.386) 1.761 31.508 ( 2.278 -2.178 1.251) 3.391 31.730 ( -7.173 0.868 0.617) 7.252 ======================= Grid point 80 (33/52) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.837 5.609 13.136) 14.308 1.570 ( 0.972 -3.402 -8.989) 9.660 1.653 ( -11.986 1.015 10.337) 15.860 1.779 ( 4.745 10.323 -0.262) 11.365 1.968 ( 6.693 -4.407 14.707) 16.748 2.182 ( -17.804 -3.504 9.554) 20.507 2.334 ( -5.291 -2.286 6.359) 8.583 2.597 ( 7.603 -2.391 7.739) 11.109 2.710 ( 0.655 1.747 4.246) 4.638 2.874 ( 1.793 -1.894 -4.192) 4.937 3.073 ( 7.369 -2.500 4.558) 9.018 3.283 ( 6.041 0.831 -1.962) 6.406 3.375 ( 3.389 0.461 2.898) 4.483 3.390 ( -6.889 3.412 -1.189) 7.780 3.459 ( 1.118 1.618 -3.787) 4.267 3.542 ( 5.593 0.109 -1.060) 5.694 3.594 ( -2.150 1.564 -7.353) 7.819 3.738 ( 6.383 -3.601 -1.430) 7.467 3.932 ( -4.349 2.904 -2.066) 5.623 3.986 ( 0.741 -4.096 -0.343) 4.176 4.023 ( -5.337 -1.998 -1.310) 5.847 4.176 ( 0.464 -0.029 5.515) 5.534 4.263 ( 7.603 2.253 -0.468) 7.944 4.405 ( -3.369 -0.276 2.131) 3.996 4.529 ( -0.455 -3.366 -3.811) 5.105 4.652 ( 6.424 0.410 9.496) 11.473 4.690 ( 6.090 3.440 -0.887) 7.050 4.755 ( 2.178 5.645 -1.581) 6.253 4.872 ( 3.734 -7.367 -3.153) 8.841 4.930 ( 2.293 -4.514 0.648) 5.104 4.958 ( -1.950 7.730 0.764) 8.009 5.135 ( 2.429 -3.701 -0.453) 4.450 5.207 ( -5.864 8.412 2.616) 10.582 5.375 ( -0.457 1.733 1.848) 2.575 5.509 ( 4.620 0.171 2.835) 5.423 5.557 ( -6.113 -3.268 -11.531) 13.454 5.714 ( 4.685 5.331 5.086) 8.732 5.725 ( -2.323 -2.750 3.872) 5.286 5.860 ( 3.533 -4.016 -2.945) 6.106 5.922 ( -1.855 -3.036 5.025) 6.157 6.037 ( 3.393 -1.029 -1.071) 3.704 6.135 ( -5.964 3.029 0.192) 6.692 6.213 ( 0.509 -3.895 -7.017) 8.041 6.243 ( -3.091 3.851 -1.398) 5.132 6.352 ( -0.799 -9.113 -3.835) 9.919 6.423 ( -3.925 4.358 1.856) 6.152 6.528 ( -3.383 8.056 -6.611) 10.957 6.669 ( 0.114 -6.090 -2.539) 6.599 6.731 ( 0.964 5.034 0.760) 5.181 6.777 ( 0.200 0.244 1.861) 1.888 6.825 ( -5.905 -3.052 -4.298) 7.915 7.011 ( 6.836 -1.990 2.224) 7.459 7.058 ( -0.351 3.397 -0.941) 3.543 7.197 ( 5.945 1.500 -2.392) 6.581 7.326 ( -0.469 -3.014 8.828) 9.340 7.547 ( 1.735 -5.386 6.977) 8.984 7.597 ( 3.689 2.695 -2.665) 5.289 7.722 ( -4.503 1.058 5.850) 7.457 7.835 ( -2.985 -2.731 3.660) 5.456 8.214 ( -2.188 -3.416 -1.464) 4.312 8.317 ( -9.986 9.288 -0.680) 13.655 8.797 ( 2.129 -2.152 -2.285) 3.792 8.939 ( -3.114 1.350 -4.011) 5.255 9.602 ( 3.819 -0.156 0.084) 3.823 10.436 ( 2.585 -0.983 0.635) 2.837 10.492 ( -0.766 -1.091 1.067) 1.707 10.656 ( -3.426 1.934 1.461) 4.197 10.716 ( -2.020 -1.579 1.657) 3.053 10.859 ( -5.597 -0.722 5.602) 7.952 11.189 ( 4.880 0.789 -11.175) 12.220 11.944 ( 4.775 0.523 -6.075) 7.745 12.156 ( -2.481 0.360 0.402) 2.539 12.405 ( 3.366 -0.548 -0.713) 3.484 13.031 ( 0.487 0.305 0.387) 0.693 13.089 ( 1.717 0.679 -0.995) 2.098 13.384 ( 5.535 -1.277 -0.675) 5.721 13.682 ( -9.648 1.413 -6.575) 11.761 14.605 ( 1.724 -6.476 1.314) 6.829 14.620 ( 2.099 6.383 0.467) 6.735 15.577 ( -1.589 -0.216 -0.859) 1.819 15.862 ( -3.998 -0.002 5.175) 6.539 18.446 ( 1.207 3.373 -1.280) 3.804 18.507 ( -0.806 -2.719 -2.824) 4.002 21.405 ( 2.559 -0.942 -1.398) 3.065 26.065 ( -1.940 0.600 -0.931) 2.234 26.849 ( 3.273 1.069 -3.167) 4.678 26.914 ( 0.994 -1.743 -7.854) 8.107 28.150 ( 1.196 -0.034 -0.999) 1.559 29.821 ( -0.000 -0.002 0.009) 0.009 30.330 ( -1.074 -0.101 8.028) 8.100 30.454 ( -7.754 0.042 14.484) 16.429 30.658 ( -1.830 -0.318 -3.519) 3.979 31.132 ( 10.995 0.561 -6.298) 12.683 31.313 ( -0.211 1.676 2.233) 2.800 31.450 ( 1.393 -2.918 -2.058) 3.833 31.794 ( -5.953 1.279 3.221) 6.889 ======================= Grid point 84 (34/52) ======================= q-point: ( 0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -5.078 -6.815 0.000) 8.499 1.339 ( 1.347 -9.234 0.000) 9.332 1.573 ( -11.556 -3.723 -0.000) 12.141 1.904 ( 4.057 -3.342 0.000) 5.256 1.986 ( 3.597 -11.207 0.000) 11.770 2.173 ( -21.709 1.734 -0.000) 21.778 2.175 ( -9.114 -6.618 -0.000) 11.263 2.452 ( 4.450 19.707 -0.000) 20.203 2.557 ( 4.260 4.892 -0.000) 6.487 2.826 ( 7.950 -3.494 0.000) 8.684 2.901 ( 3.844 -2.153 0.000) 4.406 3.260 ( 5.022 8.468 -0.000) 9.845 3.405 ( -0.108 4.551 -0.000) 4.552 3.423 ( -0.223 2.908 -0.000) 2.916 3.506 ( -2.343 -6.865 0.000) 7.254 3.702 ( -2.030 7.733 -0.000) 7.995 3.715 ( 2.038 0.694 0.000) 2.152 3.769 ( -0.582 -6.062 0.000) 6.090 3.846 ( -8.545 13.541 -0.000) 16.011 3.938 ( -5.122 3.527 -0.000) 6.219 4.084 ( -0.194 -0.836 0.000) 0.858 4.174 ( 3.313 -7.148 0.000) 7.879 4.186 ( 2.764 0.322 0.000) 2.782 4.417 ( 5.881 7.968 -0.000) 9.903 4.467 ( 2.677 -0.398 0.000) 2.707 4.501 ( -1.568 -8.821 0.000) 8.960 4.613 ( 6.310 14.612 -0.000) 15.916 4.708 ( 1.768 -1.061 0.000) 2.062 4.805 ( -1.827 0.300 -0.000) 1.851 4.934 ( 0.580 -4.863 0.000) 4.898 5.041 ( 9.713 5.824 0.000) 11.326 5.168 ( -8.124 0.708 -0.000) 8.154 5.309 ( -1.085 4.119 -0.000) 4.259 5.383 ( -4.314 -9.394 0.000) 10.337 5.400 ( 2.509 -5.315 0.000) 5.877 5.452 ( -0.813 4.162 -0.000) 4.241 5.620 ( -0.430 1.368 -0.000) 1.434 5.777 ( 16.086 -9.255 0.000) 18.558 5.816 ( 1.968 2.090 -0.000) 2.871 6.067 ( 1.688 2.274 -0.000) 2.832 6.106 ( -13.954 -6.074 -0.000) 15.219 6.198 ( -2.676 9.004 -0.000) 9.394 6.318 ( 5.029 2.302 0.000) 5.531 6.329 ( -1.733 -3.619 0.000) 4.013 6.348 ( -4.495 -1.626 -0.000) 4.780 6.508 ( -4.573 -6.041 0.000) 7.577 6.540 ( 1.369 -1.692 0.000) 2.177 6.554 ( 6.718 7.682 -0.000) 10.205 6.730 ( -2.466 0.942 -0.000) 2.639 6.768 ( -1.496 1.886 -0.000) 2.407 6.800 ( 4.147 -6.979 0.000) 8.119 6.887 ( 6.439 5.656 0.000) 8.570 6.949 ( 6.448 1.328 0.000) 6.584 7.160 ( 6.581 0.195 0.000) 6.584 7.424 ( -6.091 -3.965 -0.000) 7.268 7.531 ( -17.316 9.324 -0.000) 19.667 7.557 ( -6.422 0.096 -0.000) 6.423 7.681 ( 3.170 -0.747 0.000) 3.257 7.763 ( -2.655 0.408 -0.000) 2.686 8.097 ( 7.816 -5.592 0.000) 9.611 8.583 ( -2.789 -16.924 0.000) 17.152 8.791 ( 0.330 4.690 -0.000) 4.702 9.020 ( 2.098 -3.923 0.000) 4.449 9.588 ( 0.608 3.489 -0.000) 3.541 10.346 ( 4.867 3.595 0.000) 6.051 10.590 ( 0.931 3.796 -0.000) 3.909 10.611 ( -1.865 -4.069 0.000) 4.476 10.737 ( -9.798 -4.887 -0.000) 10.950 10.791 ( -4.638 -6.692 0.000) 8.142 11.290 ( 6.776 5.709 0.000) 8.860 11.969 ( 6.568 6.682 -0.000) 9.370 12.134 ( 0.910 0.243 0.000) 0.942 12.582 ( -10.916 -3.583 -0.000) 11.489 13.044 ( -0.838 -0.139 -0.000) 0.849 13.280 ( -3.341 6.340 -0.000) 7.166 13.356 ( 1.915 6.115 -0.000) 6.408 13.762 ( 3.465 -13.921 0.000) 14.346 14.324 ( 5.752 2.878 0.000) 6.432 14.851 ( -6.353 1.720 -0.000) 6.581 15.645 ( -0.235 -8.227 0.000) 8.231 15.650 ( 2.331 2.555 -0.000) 3.459 18.375 ( 4.115 1.629 0.000) 4.425 18.705 ( -4.311 -3.576 -0.000) 5.601 21.368 ( 1.490 3.819 -0.000) 4.100 26.174 ( -3.733 -5.325 0.000) 6.503 26.805 ( 6.821 6.566 0.000) 9.468 27.109 ( -2.117 -1.227 -0.000) 2.447 28.166 ( 0.319 1.321 -0.000) 1.359 29.820 ( 0.027 0.003 0.000) 0.027 30.137 ( 0.125 0.391 -0.000) 0.410 30.170 ( 0.301 -1.364 0.000) 1.397 30.795 ( -5.194 -4.898 -0.000) 7.139 31.150 ( 5.863 8.867 -0.000) 10.630 31.307 ( -1.030 -1.143 0.000) 1.539 31.460 ( 0.246 2.176 -0.000) 2.190 31.775 ( -1.759 -5.609 0.000) 5.878 ======================= Grid point 85 (35/52) ======================= q-point: ( 0.57 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -1.920 -8.539 2.898) 9.219 1.307 ( -6.505 -12.949 19.695) 24.452 1.687 ( -12.681 -6.434 17.242) 22.350 1.769 ( 2.225 -2.820 -6.281) 7.235 1.876 ( 2.347 -7.022 -1.644) 7.584 2.116 ( -10.256 -8.424 7.088) 15.046 2.194 ( -14.424 -4.316 9.237) 17.663 2.576 ( 8.555 6.696 -6.254) 12.535 2.717 ( 11.541 5.003 -0.829) 12.606 2.831 ( -6.016 12.770 1.811) 14.232 2.986 ( 4.691 6.143 6.226) 9.925 3.307 ( -1.855 -8.775 0.757) 9.001 3.363 ( 8.348 6.229 -4.908) 11.514 3.483 ( 2.934 -1.243 -3.674) 4.863 3.534 ( -1.190 6.694 4.192) 7.987 3.636 ( -2.271 -8.107 -3.310) 9.046 3.741 ( 3.847 -0.654 0.066) 3.903 3.767 ( 2.302 4.767 -4.365) 6.861 3.870 ( -1.359 -1.995 -2.998) 3.849 3.962 ( -6.088 7.142 -4.307) 10.326 4.058 ( -0.043 3.376 -2.515) 4.210 4.079 ( 3.199 1.333 0.015) 3.466 4.253 ( -0.275 -2.786 0.055) 2.801 4.384 ( 5.342 -0.866 -2.198) 5.841 4.485 ( 3.762 0.549 2.139) 4.363 4.639 ( 4.669 11.408 0.065) 12.327 4.701 ( -0.929 7.523 5.440) 9.330 4.714 ( 3.182 -1.172 -1.646) 3.769 4.871 ( -3.016 -0.744 3.588) 4.746 4.913 ( 1.081 -2.766 6.511) 7.156 5.123 ( -1.132 -9.599 5.121) 10.938 5.182 ( 1.551 3.100 0.940) 3.592 5.240 ( 5.992 0.876 -0.560) 6.081 5.287 ( -2.527 -10.202 1.758) 10.657 5.450 ( 4.101 5.618 3.465) 7.771 5.523 ( -1.277 4.774 -0.175) 4.945 5.680 ( -0.712 1.486 0.889) 1.872 5.684 ( 3.558 1.706 1.328) 4.163 5.855 ( 4.402 -1.869 0.549) 4.813 5.952 ( -4.319 -0.969 -11.725) 12.533 6.064 ( -7.176 -2.151 -2.511) 7.902 6.190 ( 0.235 -3.408 -2.434) 4.194 6.249 ( -1.069 -2.243 -5.599) 6.126 6.345 ( 0.077 5.380 -1.652) 5.629 6.356 ( -6.706 -7.992 -0.842) 10.467 6.360 ( -1.569 6.047 -1.761) 6.491 6.562 ( 3.426 2.450 0.730) 4.275 6.615 ( 3.015 -4.357 -4.698) 7.081 6.720 ( 5.864 2.138 3.232) 7.029 6.809 ( 0.561 2.395 -0.669) 2.549 6.841 ( -4.600 1.410 5.502) 7.308 6.923 ( 3.419 4.267 -1.267) 5.613 7.063 ( 3.006 2.467 6.569) 7.634 7.192 ( 3.988 1.412 2.975) 5.172 7.359 ( 0.542 -3.180 -4.291) 5.368 7.477 ( -1.319 -1.637 0.965) 2.313 7.623 ( -13.915 3.067 -2.164) 14.412 7.725 ( 0.289 -2.101 3.449) 4.049 7.785 ( -5.006 -0.377 3.100) 5.900 8.038 ( 5.271 -3.211 2.728) 6.748 8.360 ( -6.168 -12.823 -1.031) 14.267 8.851 ( -0.737 4.981 -1.217) 5.180 8.942 ( 1.534 -3.607 -2.675) 4.745 9.630 ( 2.680 2.847 -0.320) 3.922 10.394 ( 4.621 2.795 0.691) 5.445 10.549 ( -4.397 -1.384 -1.539) 4.860 10.631 ( 0.248 -1.184 -0.558) 1.332 10.701 ( -5.864 -2.398 1.930) 6.623 10.734 ( -5.073 -4.398 4.447) 8.053 11.309 ( 5.056 3.686 -5.526) 8.347 12.026 ( 7.266 5.925 -4.556) 10.424 12.139 ( 0.085 0.175 -0.163) 0.254 12.499 ( -4.754 -3.700 -2.266) 6.436 13.044 ( -0.285 0.227 -0.168) 0.401 13.311 ( 2.302 -0.669 -2.459) 3.434 13.443 ( 1.378 4.627 0.114) 4.829 13.565 ( -6.326 -9.139 -2.507) 11.394 14.423 ( 4.972 6.107 4.120) 8.888 14.816 ( -2.540 -3.584 -2.707) 5.160 15.543 ( -3.451 -3.090 -0.423) 4.651 15.736 ( 1.395 1.422 5.012) 5.394 18.401 ( 3.509 1.734 0.267) 3.923 18.625 ( -4.005 -3.674 -3.211) 6.313 21.417 ( 2.133 4.078 -1.161) 4.747 26.095 ( -2.466 -3.767 -1.386) 4.711 26.861 ( 5.591 4.671 -2.672) 7.760 27.056 ( -2.450 -0.025 -5.694) 6.199 28.174 ( 0.806 0.909 -0.947) 1.541 29.820 ( 0.015 0.016 0.012) 0.025 30.198 ( 0.288 -0.579 7.540) 7.567 30.224 ( -1.366 -0.287 7.516) 7.645 30.720 ( -3.689 -3.800 -1.697) 5.561 31.218 ( 6.539 6.452 -4.121) 10.068 31.309 ( 0.332 -1.216 1.541) 1.991 31.524 ( -0.846 3.266 3.944) 5.190 31.682 ( -2.930 -6.051 -1.844) 6.971 ======================= Grid point 87 (36/52) ======================= q-point: (-0.29 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 4.054 -0.553 14.326) 14.899 1.488 ( -11.224 -3.916 13.153) 17.729 1.648 ( -3.244 -10.147 -4.864) 11.711 1.714 ( -0.599 3.849 -0.455) 3.922 1.954 ( -11.964 -6.896 20.501) 24.718 2.146 ( -6.022 -6.614 8.719) 12.491 2.292 ( -1.323 -0.255 6.097) 6.244 2.621 ( 0.071 3.442 4.046) 5.313 2.756 ( 9.640 3.254 1.954) 10.360 3.003 ( -5.753 3.612 -4.621) 8.216 3.094 ( 5.035 -0.908 -5.663) 7.632 3.225 ( 5.787 4.001 8.621) 11.127 3.278 ( -3.055 -2.512 -4.609) 6.074 3.469 ( -2.146 -3.651 -5.870) 7.238 3.482 ( 7.689 5.447 -2.757) 9.818 3.605 ( 4.040 -1.095 -6.556) 7.778 3.684 ( 8.956 -2.644 -0.979) 9.389 3.745 ( -3.439 6.480 1.327) 7.455 3.880 ( 2.386 -0.860 -1.664) 3.033 3.945 ( -3.596 3.693 -1.072) 5.265 4.077 ( -0.682 -1.475 -0.433) 1.682 4.174 ( 1.121 -3.460 7.259) 8.120 4.241 ( -3.370 6.785 0.494) 7.592 4.370 ( 4.732 -0.083 0.455) 4.754 4.576 ( 2.263 6.883 3.073) 7.871 4.643 ( 3.650 -4.073 -2.403) 5.973 4.678 ( 3.618 7.640 -4.792) 9.717 4.857 ( 2.727 3.027 1.216) 4.252 4.888 ( -1.442 -3.951 0.847) 4.291 5.020 ( 0.727 -6.668 -3.240) 7.449 5.030 ( -4.851 3.148 2.696) 6.381 5.082 ( 8.478 -9.016 0.376) 12.382 5.240 ( -0.193 -6.908 5.804) 9.024 5.341 ( 0.104 0.912 2.617) 2.773 5.520 ( -3.235 4.705 -4.143) 7.055 5.544 ( 0.215 -1.544 -14.764) 14.846 5.665 ( 0.580 4.856 -3.988) 6.310 5.746 ( 2.928 1.398 13.852) 14.227 5.799 ( -0.192 6.792 -0.345) 6.804 5.966 ( -0.732 0.928 3.104) 3.321 6.033 ( -3.448 0.670 3.937) 5.276 6.085 ( -5.559 -4.718 -4.407) 8.520 6.158 ( -4.439 -3.594 -2.188) 6.116 6.259 ( -5.594 -5.225 0.427) 7.666 6.346 ( 0.457 4.354 -6.591) 7.912 6.415 ( 2.723 1.980 -0.100) 3.369 6.486 ( 3.827 -3.620 -2.956) 6.041 6.636 ( 4.424 7.780 1.712) 9.112 6.759 ( -4.279 -2.884 -3.563) 6.271 6.793 ( -0.917 -1.892 -2.983) 3.650 6.837 ( 4.935 -1.843 -0.181) 5.271 6.971 ( -0.352 4.299 -0.638) 4.360 7.118 ( 1.541 -1.035 1.177) 2.198 7.249 ( 8.518 2.834 -2.214) 9.246 7.340 ( -2.688 -0.869 7.772) 8.270 7.572 ( -3.365 -0.019 7.569) 8.283 7.602 ( -4.965 -0.587 -0.248) 5.006 7.676 ( 1.023 -2.812 -1.439) 3.320 7.826 ( -3.835 -1.579 2.947) 5.088 8.113 ( -6.520 0.305 5.072) 8.266 8.279 ( 4.040 -0.708 5.163) 6.594 8.857 ( 2.049 -1.802 -3.018) 4.069 8.879 ( -1.185 2.572 -2.197) 3.584 9.645 ( 3.152 1.316 -1.587) 3.766 10.442 ( 0.278 1.467 2.250) 2.700 10.533 ( -1.145 -3.610 -0.293) 3.798 10.583 ( -2.084 0.548 0.873) 2.325 10.715 ( -1.717 -1.714 3.067) 3.910 10.790 ( -5.330 -0.629 5.525) 7.703 11.223 ( 4.022 2.469 -11.209) 12.162 11.983 ( 4.334 2.527 -7.785) 9.261 12.123 ( -2.033 -0.810 -0.994) 2.403 12.455 ( 2.014 0.352 -0.785) 2.190 13.042 ( 0.470 0.136 -0.390) 0.625 13.190 ( 3.709 -9.926 -1.031) 10.647 13.439 ( -6.651 0.826 -4.881) 8.291 13.497 ( -4.356 1.711 -1.796) 5.013 14.566 ( 2.664 5.510 2.825) 6.741 14.703 ( 0.194 -4.888 -3.165) 5.826 15.539 ( -3.170 -0.285 2.096) 3.811 15.837 ( 0.878 1.147 5.706) 5.886 18.425 ( 1.727 1.794 -0.425) 2.527 18.528 ( -2.383 -2.711 -3.427) 4.978 21.433 ( 2.605 2.040 -2.004) 3.869 26.048 ( -1.321 -1.112 -0.376) 1.767 26.858 ( 3.077 2.752 -3.932) 5.701 26.943 ( -0.489 -1.067 -7.436) 7.528 28.162 ( 0.772 0.261 -1.512) 1.717 29.820 ( 0.008 0.010 0.013) 0.018 30.328 ( -0.332 -1.153 9.614) 9.688 30.368 ( -3.971 0.464 11.024) 11.727 30.648 ( -2.093 -1.788 -2.727) 3.875 31.225 ( 8.807 5.703 -5.454) 11.825 31.311 ( 0.290 -1.154 1.454) 1.879 31.548 ( 1.630 -7.560 -1.702) 7.919 31.662 ( -6.604 4.610 4.347) 9.152 ======================= Grid point 88 (37/52) ======================= q-point: (-0.14 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 5.089 1.240 15.051) 15.936 1.425 ( 1.916 -4.975 -9.241) 10.668 1.555 ( -10.026 3.672 -2.002) 10.864 1.801 ( -5.993 6.336 -1.421) 8.837 2.099 ( -7.843 -1.876 4.814) 9.392 2.216 ( -4.328 -3.357 8.894) 10.445 2.387 ( 1.485 -0.279 4.771) 5.005 2.698 ( -9.278 0.514 3.526) 9.939 2.796 ( 7.951 -6.428 -3.919) 10.950 2.864 ( 7.783 1.300 3.142) 8.494 3.151 ( -2.428 1.435 2.992) 4.111 3.189 ( -6.584 -0.178 -5.843) 8.804 3.338 ( -4.028 0.399 -2.389) 4.700 3.437 ( 2.448 3.482 5.642) 7.067 3.474 ( 3.919 0.254 -2.049) 4.430 3.546 ( 5.696 3.976 -2.846) 7.507 3.666 ( 8.577 -1.336 1.996) 8.907 3.744 ( 8.803 -1.961 -8.135) 12.146 3.818 ( -5.314 -4.920 -0.861) 7.292 3.987 ( -3.969 1.143 1.863) 4.531 4.085 ( 5.701 -0.268 7.643) 9.539 4.276 ( 8.070 7.801 -3.122) 11.651 4.306 ( -0.436 -1.286 4.065) 4.286 4.434 ( -5.099 -1.032 7.515) 9.140 4.518 ( 5.477 -4.184 -3.400) 7.685 4.666 ( 2.136 1.981 -9.089) 9.544 4.735 ( -0.524 5.588 -0.571) 5.641 4.774 ( -3.234 3.466 -9.339) 10.473 4.812 ( 2.031 -13.315 -0.902) 13.499 4.909 ( -0.789 2.410 1.163) 2.790 4.977 ( 0.371 -0.825 -8.062) 8.112 5.038 ( -2.114 2.774 -3.142) 4.694 5.265 ( 0.062 2.449 1.484) 2.864 5.319 ( -8.901 -1.718 0.753) 9.097 5.367 ( -0.697 -2.796 1.053) 3.068 5.542 ( -1.735 0.422 -4.244) 4.605 5.774 ( 5.334 5.973 2.031) 8.262 5.827 ( -1.391 -4.775 -3.344) 5.993 5.870 ( 2.115 3.152 5.017) 6.291 5.928 ( -5.402 -0.470 -3.669) 6.547 6.059 ( -1.948 -4.915 4.790) 7.134 6.109 ( -0.216 -5.499 3.374) 6.455 6.131 ( -1.671 4.387 2.858) 5.496 6.228 ( 1.801 -0.654 0.101) 1.919 6.284 ( -1.563 0.335 -3.127) 3.512 6.443 ( 3.785 -1.240 3.415) 5.247 6.516 ( 1.422 7.806 2.775) 8.406 6.604 ( 0.825 -2.811 -4.126) 5.060 6.670 ( -4.444 -4.976 -2.233) 7.035 6.791 ( 1.035 3.751 3.443) 5.196 6.872 ( 4.145 1.149 2.135) 4.802 7.001 ( -1.877 4.723 -1.878) 5.418 7.070 ( 2.415 -4.340 -1.667) 5.239 7.255 ( 6.705 2.276 -4.091) 8.178 7.421 ( -2.035 -4.449 4.190) 6.441 7.473 ( -6.072 -1.194 -6.764) 9.168 7.698 ( -2.550 3.548 0.153) 4.372 7.719 ( 2.048 -0.486 6.864) 7.179 7.845 ( -4.329 -1.384 3.202) 5.560 8.203 ( -0.815 1.638 8.236) 8.436 8.408 ( 11.704 -0.919 6.433) 13.387 8.795 ( 2.364 -0.199 -2.299) 3.304 8.878 ( -1.482 0.326 -0.084) 1.520 9.618 ( 1.734 -0.071 -2.825) 3.316 10.451 ( 2.947 -2.166 -1.340) 3.895 10.536 ( -2.299 1.954 6.001) 6.717 10.645 ( -4.371 0.163 2.939) 5.269 10.762 ( 1.377 0.915 4.480) 4.775 10.857 ( -4.594 -1.184 3.483) 5.885 11.034 ( 1.694 0.067 -14.451) 14.550 11.892 ( 1.254 0.077 -5.308) 5.455 12.111 ( -4.246 0.587 0.028) 4.287 12.445 ( 4.300 -0.793 -1.335) 4.572 13.041 ( 0.239 0.086 0.290) 0.385 13.093 ( 1.782 0.324 -1.608) 2.422 13.365 ( -4.084 -0.574 -3.519) 5.421 13.485 ( -8.970 0.482 -2.490) 9.321 14.616 ( 0.551 -0.768 -1.644) 1.897 14.630 ( -0.195 0.858 -1.329) 1.594 15.574 ( 0.107 -0.089 2.067) 2.072 15.936 ( 1.998 0.012 5.913) 6.241 18.429 ( 0.136 1.079 -1.731) 2.044 18.461 ( -1.628 -1.015 -1.581) 2.485 21.415 ( 2.478 -0.097 -1.834) 3.084 26.049 ( -0.487 0.070 1.166) 1.266 26.820 ( 0.848 0.692 -3.901) 4.052 26.830 ( 0.257 -0.771 -4.578) 4.650 28.140 ( 0.208 -0.005 -1.355) 1.371 29.821 ( 0.009 -0.000 0.007) 0.011 30.457 ( 0.272 -0.503 8.547) 8.566 30.534 ( -3.920 1.715 5.110) 6.665 30.598 ( -3.356 -1.466 1.860) 4.107 31.179 ( 12.259 0.600 -7.369) 14.316 31.345 ( -0.083 2.120 2.043) 2.945 31.428 ( 0.951 -3.060 -2.848) 4.287 31.771 ( -6.399 0.619 4.253) 7.709 ======================= Grid point 91 (38/52) ======================= q-point: ( 0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -13.980 -6.636 -0.000) 15.475 1.158 ( -8.173 19.024 -0.000) 20.705 1.681 ( -12.856 24.813 -0.000) 27.946 1.759 ( 1.179 -21.368 0.000) 21.400 2.014 ( 2.356 -6.067 0.000) 6.509 2.141 ( 4.479 1.358 0.000) 4.680 2.225 ( 2.129 -8.188 0.000) 8.460 2.366 ( 0.830 7.321 -0.000) 7.368 2.515 ( -1.511 3.482 -0.000) 3.796 2.837 ( -11.109 17.225 -0.000) 20.497 2.884 ( 1.521 8.898 -0.000) 9.027 3.107 ( 3.595 -0.418 0.000) 3.619 3.386 ( 3.169 0.181 0.000) 3.174 3.419 ( 0.688 -2.741 0.000) 2.826 3.499 ( -5.708 5.085 -0.000) 7.645 3.624 ( 4.479 -4.810 0.000) 6.573 3.693 ( -2.787 -1.566 -0.000) 3.197 3.737 ( 2.849 0.876 0.000) 2.981 3.805 ( -5.505 4.155 -0.000) 6.897 3.943 ( 9.076 -8.006 0.000) 12.102 4.105 ( -0.185 -1.154 0.000) 1.169 4.217 ( -2.047 -5.895 0.000) 6.241 4.293 ( 2.037 -2.506 0.000) 3.230 4.433 ( 5.920 1.878 0.000) 6.211 4.462 ( -0.434 1.707 -0.000) 1.762 4.561 ( -1.842 -2.568 0.000) 3.160 4.562 ( 10.677 8.702 0.000) 13.775 4.734 ( -3.734 -3.336 -0.000) 5.007 4.837 ( 4.833 -2.788 0.000) 5.580 4.912 ( -10.548 6.069 -0.000) 12.169 5.056 ( -1.217 1.209 -0.000) 1.715 5.084 ( 0.847 -1.101 0.000) 1.389 5.216 ( -3.257 3.357 -0.000) 4.678 5.325 ( 2.288 4.882 -0.000) 5.392 5.424 ( -0.794 3.893 -0.000) 3.973 5.520 ( -0.914 -4.164 0.000) 4.263 5.569 ( -1.328 7.338 -0.000) 7.457 5.798 ( -0.745 3.079 -0.000) 3.168 5.922 ( -6.390 -3.183 -0.000) 7.139 5.923 ( -6.555 -1.894 -0.000) 6.823 6.164 ( 5.121 5.605 -0.000) 7.592 6.171 ( 3.076 -8.170 0.000) 8.730 6.276 ( -4.529 -0.487 -0.000) 4.555 6.377 ( 6.787 2.665 0.000) 7.291 6.515 ( 0.205 1.037 -0.000) 1.057 6.522 ( 7.630 -10.480 0.000) 12.964 6.584 ( 0.253 -4.215 0.000) 4.223 6.600 ( 4.618 -5.874 0.000) 7.471 6.646 ( -1.999 6.790 -0.000) 7.078 6.693 ( -3.045 3.174 -0.000) 4.399 6.855 ( -0.638 -1.781 0.000) 1.892 7.022 ( 8.385 -6.634 0.000) 10.692 7.034 ( 5.768 -0.182 0.000) 5.771 7.152 ( -12.110 11.295 -0.000) 16.560 7.249 ( 1.790 -1.170 0.000) 2.139 7.416 ( -1.215 -2.996 0.000) 3.232 7.477 ( -1.550 4.578 -0.000) 4.833 7.697 ( -4.482 -0.746 -0.000) 4.544 7.746 ( 3.590 0.753 0.000) 3.668 8.237 ( 4.852 -2.973 0.000) 5.690 8.702 ( -8.578 -6.261 -0.000) 10.620 8.824 ( 2.363 -9.369 0.000) 9.663 9.120 ( 3.474 -5.889 0.000) 6.837 9.524 ( -0.945 4.895 -0.000) 4.985 10.344 ( 3.185 5.176 -0.000) 6.078 10.521 ( -2.827 3.550 -0.000) 4.538 10.677 ( 1.216 -5.867 0.000) 5.992 10.741 ( -0.901 -7.053 0.000) 7.110 10.816 ( -3.271 -4.737 0.000) 5.757 11.277 ( 3.460 6.980 -0.000) 7.790 11.939 ( 3.437 8.219 -0.000) 8.909 12.148 ( 0.859 -0.159 0.000) 0.874 12.439 ( -8.859 2.690 -0.000) 9.258 13.038 ( -1.131 -0.697 -0.000) 1.328 13.140 ( -6.344 2.116 -0.000) 6.688 13.265 ( -0.666 7.143 -0.000) 7.174 14.032 ( 6.684 -12.104 0.000) 13.827 14.396 ( 7.671 0.879 0.000) 7.721 14.682 ( -9.304 5.257 -0.000) 10.687 15.650 ( 1.361 0.920 0.000) 1.643 15.802 ( 2.358 -10.541 0.000) 10.802 18.407 ( 4.210 2.773 0.000) 5.041 18.682 ( -5.832 -3.649 -0.000) 6.880 21.354 ( 2.859 2.324 0.000) 3.684 26.183 ( -4.656 -4.321 -0.000) 6.352 26.800 ( 5.740 7.002 -0.000) 9.054 27.133 ( 0.531 -3.923 0.000) 3.959 28.144 ( -0.172 1.923 -0.000) 1.930 29.820 ( 0.023 -0.011 0.000) 0.026 30.131 ( -0.186 0.006 -0.000) 0.186 30.212 ( 1.306 -2.554 0.000) 2.869 30.787 ( -4.028 -3.549 -0.000) 5.368 31.077 ( 2.669 10.111 -0.000) 10.457 31.294 ( -1.844 -0.116 -0.000) 1.848 31.445 ( 0.993 1.395 -0.000) 1.712 31.840 ( -0.698 -5.825 0.000) 5.867 ======================= Grid point 92 (39/52) ======================= q-point: ( 0.43 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -8.263 -5.441 5.023) 11.096 1.467 ( -3.725 -5.120 15.725) 16.952 1.589 ( -3.356 -6.881 11.733) 14.010 1.829 ( -2.353 -4.122 -5.654) 7.382 1.924 ( -12.055 3.348 1.689) 12.625 2.056 ( -1.051 -11.477 2.077) 11.711 2.187 ( 0.170 -8.415 10.120) 13.163 2.489 ( 4.201 12.237 -0.554) 12.950 2.657 ( 2.577 7.102 3.431) 8.298 2.918 ( 5.088 -4.553 -4.091) 7.959 2.947 ( 3.050 6.605 4.351) 8.477 3.289 ( 0.786 16.459 -0.400) 16.483 3.381 ( 1.177 3.324 -3.199) 4.761 3.432 ( -3.663 -6.689 0.169) 7.629 3.514 ( -1.127 -1.553 4.349) 4.753 3.605 ( -6.162 9.102 -2.847) 11.355 3.704 ( -0.136 7.997 -2.077) 8.263 3.751 ( 0.209 -3.314 -8.240) 8.884 3.862 ( 3.271 1.188 9.026) 9.674 3.886 ( 5.505 -2.059 -1.297) 6.018 4.072 ( -0.201 -2.006 -1.426) 2.469 4.167 ( 5.257 -3.787 -5.885) 8.753 4.221 ( -4.172 3.069 2.430) 5.721 4.466 ( 0.544 0.479 -1.070) 1.293 4.491 ( -1.179 -2.651 2.682) 3.951 4.540 ( 6.036 7.624 1.075) 9.784 4.628 ( 4.257 3.899 0.406) 5.787 4.787 ( 3.473 0.622 0.097) 3.529 4.838 ( -2.546 -1.170 6.883) 7.432 4.945 ( -1.865 0.908 -1.991) 2.875 5.078 ( -4.239 0.518 3.231) 5.355 5.093 ( -5.534 6.025 -2.366) 8.517 5.286 ( -4.776 -0.159 1.223) 4.933 5.364 ( 0.209 -1.320 4.127) 4.338 5.439 ( 4.892 1.076 -1.449) 5.214 5.522 ( 2.204 -2.767 8.344) 9.063 5.645 ( -1.134 -2.153 1.461) 2.839 5.823 ( -0.275 4.178 -0.929) 4.289 5.902 ( -7.850 -1.766 0.820) 8.088 5.912 ( -2.483 3.856 -11.357) 12.248 5.985 ( 11.281 -3.977 -3.862) 12.570 6.213 ( -2.540 0.935 -4.256) 5.044 6.256 ( 1.266 0.569 -2.855) 3.175 6.298 ( 7.732 -1.270 -4.964) 9.276 6.346 ( -4.790 -5.012 -3.638) 7.829 6.467 ( -0.815 -6.782 1.775) 7.057 6.554 ( 6.316 -0.125 1.144) 6.420 6.661 ( -1.923 -0.708 1.217) 2.384 6.739 ( -0.810 2.926 2.983) 4.256 6.776 ( -3.252 0.242 4.442) 5.510 6.833 ( 3.762 -1.398 -2.137) 4.547 6.927 ( 5.790 2.598 -4.422) 7.735 7.060 ( 2.245 2.385 4.296) 5.403 7.235 ( 1.014 -1.360 1.254) 2.110 7.313 ( -12.072 8.169 -0.569) 14.588 7.401 ( 2.112 0.605 1.376) 2.593 7.538 ( 4.083 -2.111 6.531) 7.986 7.701 ( -6.211 0.980 0.107) 6.289 7.769 ( 1.755 -1.716 2.966) 3.850 8.176 ( 4.212 -5.142 -0.042) 6.647 8.483 ( -8.586 -17.275 -2.717) 19.481 8.798 ( 1.783 3.339 -1.236) 3.982 9.010 ( 0.718 -4.579 -3.837) 6.017 9.595 ( 0.354 4.859 0.194) 4.876 10.406 ( 3.271 4.244 -0.284) 5.366 10.522 ( -2.295 -0.197 -3.296) 4.021 10.656 ( 0.190 -2.166 4.381) 4.891 10.667 ( -1.215 -3.441 -0.061) 3.650 10.771 ( -2.526 -7.162 4.803) 8.986 11.309 ( 2.631 4.572 -5.692) 7.761 12.019 ( 4.496 7.832 -4.956) 10.301 12.149 ( 0.630 -0.662 0.365) 0.984 12.443 ( -5.671 0.405 -1.256) 5.823 13.035 ( -0.748 -0.070 0.272) 0.799 13.176 ( -8.322 3.871 -0.973) 9.229 13.375 ( 0.863 7.681 -0.080) 7.730 13.779 ( 3.397 -14.618 -5.954) 16.146 14.455 ( 8.301 2.841 3.650) 9.503 14.733 ( -8.593 2.820 -1.079) 9.108 15.594 ( 1.192 -3.612 -3.081) 4.895 15.762 ( 1.187 -4.144 6.451) 7.758 18.438 ( 4.283 1.447 0.091) 4.522 18.599 ( -5.787 -2.604 -3.932) 7.465 21.393 ( 2.730 3.783 -0.641) 4.709 26.110 ( -2.958 -3.704 -1.638) 5.015 26.869 ( 4.929 5.543 -2.676) 7.886 27.032 ( -1.220 -0.964 -6.542) 6.725 28.163 ( 0.175 1.645 -0.778) 1.828 29.820 ( 0.019 -0.001 0.007) 0.021 30.223 ( -0.224 -1.629 6.177) 6.392 30.232 ( 1.179 -2.483 10.747) 11.093 30.722 ( -3.019 -3.329 -2.045) 4.937 31.182 ( 3.590 9.380 -3.599) 10.669 31.309 ( -1.736 -0.085 2.007) 2.655 31.463 ( -0.549 2.041 -0.415) 2.154 31.761 ( -0.366 -6.996 1.196) 7.107 ======================= Grid point 93 (40/52) ======================= q-point: ( 0.57 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -0.940 -0.945 13.190) 13.257 1.475 ( -3.225 -7.955 3.613) 9.313 1.652 ( -5.377 -1.200 -1.136) 5.625 1.804 ( -4.027 -21.751 13.555) 25.944 1.976 ( 0.341 -3.439 11.636) 12.138 2.035 ( -10.338 2.081 4.282) 11.382 2.295 ( -1.611 -1.471 11.567) 11.771 2.618 ( 4.196 2.019 2.070) 5.096 2.774 ( 1.565 11.542 -3.169) 12.071 2.848 ( 4.290 1.712 0.647) 4.664 3.117 ( 1.662 4.980 1.888) 5.579 3.308 ( -0.347 -5.048 -3.913) 6.396 3.338 ( 1.527 -4.808 0.204) 5.049 3.450 ( -7.679 -1.741 -3.433) 8.590 3.489 ( 6.575 8.023 -4.189) 11.187 3.568 ( 0.447 4.253 -1.214) 4.446 3.714 ( -1.377 6.319 -4.265) 7.747 3.780 ( 7.184 -1.364 -5.495) 9.146 3.834 ( -1.839 6.678 -0.465) 6.942 3.919 ( 2.647 -4.304 0.836) 5.122 4.056 ( -3.701 0.807 1.899) 4.237 4.150 ( 2.081 1.609 9.348) 9.711 4.293 ( 3.614 -4.934 3.453) 7.023 4.416 ( 1.057 1.341 -3.949) 4.302 4.506 ( 0.791 7.703 -1.309) 7.853 4.670 ( 8.025 2.691 -1.285) 8.562 4.725 ( 4.922 1.698 -0.566) 5.237 4.816 ( -2.411 1.929 2.304) 3.853 4.862 ( -3.975 -1.466 -0.132) 4.238 4.950 ( -4.517 1.629 -0.548) 4.834 5.088 ( -2.817 0.015 1.460) 3.173 5.220 ( -6.061 3.154 2.568) 7.300 5.234 ( -6.728 -2.111 3.468) 7.858 5.354 ( -0.844 -5.813 -6.544) 8.793 5.395 ( 4.366 0.076 -8.380) 9.449 5.557 ( 3.459 0.460 -5.089) 6.170 5.703 ( 1.949 5.533 10.731) 12.229 5.795 ( 5.403 -6.361 -3.052) 8.887 5.847 ( 4.612 -0.062 1.525) 4.858 5.869 ( 3.049 0.837 0.175) 3.167 5.957 ( -4.066 3.834 4.053) 6.904 6.088 ( -3.237 -5.113 -5.222) 7.993 6.181 ( -1.464 -1.952 -2.668) 3.615 6.254 ( -4.687 -2.452 -0.652) 5.330 6.329 ( 3.180 -0.537 -3.151) 4.509 6.456 ( 1.802 -0.049 5.592) 5.876 6.515 ( -2.484 0.427 -6.380) 6.860 6.620 ( 4.588 0.559 -2.400) 5.208 6.726 ( -4.864 -2.847 -2.891) 6.334 6.806 ( -1.832 0.961 0.486) 2.125 6.882 ( -1.706 5.312 1.510) 5.780 6.940 ( 9.439 1.429 -0.196) 9.549 7.124 ( -2.578 -0.459 -0.431) 2.654 7.288 ( 0.379 1.378 4.396) 4.622 7.342 ( 1.072 3.561 -1.148) 3.892 7.452 ( -0.381 1.734 -0.037) 1.776 7.644 ( 1.065 -6.068 11.295) 12.866 7.714 ( -2.846 0.886 0.234) 2.990 7.771 ( -2.190 -2.434 1.738) 3.707 8.134 ( 0.573 -5.402 3.843) 6.655 8.314 ( -1.507 -2.254 3.413) 4.359 8.824 ( 0.176 3.581 -1.872) 4.045 8.908 ( 0.647 -2.200 -3.316) 4.032 9.643 ( 1.327 3.321 -1.577) 3.909 10.438 ( 1.664 0.894 -0.544) 1.966 10.497 ( -2.906 0.004 2.598) 3.898 10.628 ( 0.526 -3.048 -0.477) 3.130 10.713 ( -1.993 -0.512 4.875) 5.292 10.766 ( -1.060 -5.190 5.543) 7.667 11.231 ( 2.403 3.247 -11.390) 12.085 11.990 ( 2.654 3.900 -8.335) 9.577 12.127 ( -0.758 -2.417 -0.619) 2.608 12.445 ( 0.091 2.604 -0.666) 2.689 13.040 ( -0.079 0.331 0.007) 0.340 13.205 ( -10.191 3.303 -1.657) 10.840 13.402 ( 2.183 -3.760 -4.002) 5.909 13.531 ( 0.821 -7.714 -2.787) 8.243 14.557 ( 5.037 3.389 3.109) 6.821 14.713 ( -4.377 -0.481 -3.413) 5.572 15.536 ( -0.266 -2.922 2.148) 3.636 15.837 ( 1.144 0.863 5.713) 5.890 18.446 ( 2.823 0.040 -0.295) 2.839 18.512 ( -3.798 -1.281 -3.848) 5.557 21.426 ( 2.120 3.445 -1.618) 4.356 26.052 ( -1.167 -1.854 -0.621) 2.278 26.866 ( 3.407 2.654 -4.365) 6.141 26.929 ( -1.661 0.535 -6.716) 6.939 28.162 ( 0.262 0.804 -1.490) 1.714 29.820 ( 0.010 0.010 0.013) 0.019 30.327 ( -1.108 -0.247 9.103) 9.173 30.369 ( 0.431 -3.970 11.760) 12.420 30.646 ( -1.775 -1.861 -3.080) 4.013 31.227 ( 5.135 7.725 -4.735) 10.415 31.335 ( 0.411 -0.290 1.119) 1.227 31.492 ( -6.276 3.283 -0.956) 7.147 31.696 ( 2.289 -7.113 3.233) 8.142 ======================= Grid point 94 (41/52) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 3.884 3.149 16.363) 17.110 1.396 ( -2.663 1.212 -7.240) 7.809 1.570 ( -8.549 -13.965 -0.476) 16.381 1.662 ( -2.207 -2.903 -4.741) 5.981 2.112 ( -0.775 -6.708 10.178) 12.214 2.147 ( -8.653 -0.430 7.636) 11.549 2.426 ( 4.235 4.512 1.151) 6.294 2.629 ( -3.248 -3.414 2.007) 5.122 2.818 ( 1.804 4.116 -3.587) 5.751 2.992 ( 0.719 7.504 2.962) 8.100 3.064 ( 4.251 -3.689 -7.604) 9.460 3.141 ( -4.255 -3.040 3.499) 6.292 3.333 ( -2.656 -3.386 -2.142) 4.807 3.438 ( 1.497 -0.199 7.559) 7.709 3.533 ( 2.708 5.485 -4.141) 7.386 3.562 ( 5.819 -1.486 -8.673) 10.549 3.723 ( 1.766 5.506 1.558) 5.988 3.794 ( 0.553 4.971 0.766) 5.060 3.832 ( 2.141 3.090 -3.852) 5.382 3.910 ( -0.159 -3.395 0.793) 3.490 4.164 ( 1.175 2.084 6.900) 7.303 4.285 ( -1.378 -2.987 6.112) 6.941 4.328 ( 4.408 -0.723 9.218) 10.244 4.406 ( -2.022 0.157 2.567) 3.271 4.594 ( 1.709 7.519 -9.002) 11.853 4.641 ( 5.941 4.229 -3.433) 8.060 4.686 ( 7.499 2.116 -4.338) 8.918 4.734 ( 2.429 1.296 -11.326) 11.656 4.857 ( -7.197 1.464 -2.537) 7.770 4.943 ( -4.005 -0.694 0.230) 4.071 4.978 ( -3.116 -6.584 -8.894) 11.496 5.031 ( -5.591 -9.718 -3.855) 11.856 5.178 ( -6.934 -7.118 -6.499) 11.873 5.322 ( 2.024 0.096 2.499) 3.217 5.412 ( 0.991 2.366 0.401) 2.597 5.579 ( 2.978 7.472 -1.784) 8.239 5.672 ( 0.903 -2.206 -0.696) 2.483 5.825 ( -0.238 0.133 1.448) 1.474 5.890 ( 1.606 0.418 0.207) 1.672 5.933 ( -0.241 -3.007 -1.975) 3.605 5.995 ( -7.106 -5.030 2.494) 9.057 6.098 ( -1.422 4.907 7.890) 9.399 6.159 ( 4.946 2.256 4.889) 7.311 6.224 ( -0.007 -6.033 0.022) 6.033 6.296 ( -1.721 6.692 0.786) 6.955 6.456 ( 7.215 0.550 -2.667) 7.712 6.514 ( 0.084 1.089 3.657) 3.816 6.624 ( -4.641 -3.129 0.281) 5.604 6.697 ( -4.709 3.338 0.835) 5.832 6.747 ( 2.155 -5.665 -3.085) 6.801 6.917 ( 2.930 1.367 -2.147) 3.881 6.972 ( 2.274 0.059 2.551) 3.418 7.100 ( -2.019 0.676 -1.302) 2.496 7.319 ( 6.123 1.541 -4.534) 7.773 7.392 ( -2.588 2.539 -3.092) 4.765 7.417 ( -2.578 -0.953 0.017) 2.749 7.666 ( -1.140 -2.330 4.718) 5.384 7.765 ( 2.314 -2.963 5.486) 6.651 7.796 ( -4.419 0.897 0.525) 4.540 8.194 ( -0.827 -2.124 12.994) 13.192 8.512 ( 9.437 10.330 9.038) 16.657 8.829 ( 0.233 0.447 -2.606) 2.654 8.851 ( 0.010 -0.439 -0.082) 0.446 9.634 ( 1.565 1.621 -3.644) 4.285 10.468 ( -0.557 2.383 2.270) 3.338 10.553 ( 0.688 -6.672 3.016) 7.354 10.573 ( -3.686 0.501 2.826) 4.671 10.781 ( 1.054 -1.075 5.149) 5.365 10.810 ( -2.963 -0.342 4.759) 5.617 11.047 ( 1.692 1.567 -16.554) 16.714 11.900 ( 0.891 0.835 -6.533) 6.646 12.079 ( -2.074 -2.474 -0.650) 3.293 12.476 ( 2.651 3.265 -1.467) 4.454 13.043 ( 0.196 0.180 0.114) 0.289 13.206 ( -0.378 -10.017 -3.345) 10.568 13.212 ( -10.212 -0.654 -0.364) 10.240 13.446 ( 0.194 0.040 -5.806) 5.809 14.611 ( 0.737 0.911 -0.354) 1.224 14.637 ( -0.814 -1.064 -4.163) 4.374 15.573 ( 0.266 0.328 3.772) 3.795 15.953 ( 1.899 1.890 6.772) 7.283 18.432 ( 0.567 -0.768 -0.852) 1.280 18.447 ( -1.823 -0.521 -3.061) 3.601 21.433 ( 1.863 1.913 -2.176) 3.445 26.046 ( -0.270 -0.310 1.660) 1.710 26.822 ( 0.894 0.567 -3.960) 4.099 26.835 ( -0.366 0.006 -5.838) 5.850 28.142 ( 0.061 0.064 -1.696) 1.698 29.821 ( 0.007 0.007 0.007) 0.013 30.473 ( -1.844 0.550 8.514) 8.728 30.487 ( 0.009 -2.989 9.955) 10.394 30.580 ( -1.406 -0.658 -2.900) 3.289 31.261 ( 8.751 8.771 -5.297) 13.475 31.339 ( 1.055 -0.977 1.155) 1.844 31.481 ( -4.055 -1.209 -3.098) 5.244 31.690 ( -2.341 -3.332 5.121) 6.543 ======================= Grid point 95 (42/52) ======================= q-point: (-0.14 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 4.929 -4.364 -12.344) 13.990 1.320 ( -10.393 4.230 -11.864) 16.330 1.429 ( 2.230 2.573 5.648) 6.595 1.552 ( -14.303 -2.276 -3.908) 15.001 2.136 ( 5.441 2.259 -0.476) 5.911 2.203 ( -3.778 -1.777 1.277) 4.366 2.362 ( -0.547 -1.300 -14.138) 14.208 2.615 ( -7.363 0.289 0.085) 7.369 2.793 ( 1.784 0.031 -3.143) 3.614 2.981 ( 4.542 -2.030 -1.407) 5.170 3.036 ( -4.525 1.823 -2.106) 5.314 3.234 ( 2.123 -0.553 4.363) 4.883 3.287 ( -0.935 0.710 -1.788) 2.139 3.445 ( 3.630 1.875 -4.967) 6.432 3.470 ( 0.850 -2.423 -5.433) 6.009 3.553 ( -1.906 1.874 5.350) 5.981 3.726 ( 0.668 -0.305 -3.599) 3.673 3.812 ( 6.820 0.454 0.080) 6.836 3.887 ( 4.987 -4.397 9.632) 11.703 3.971 ( -5.233 3.865 7.791) 10.150 4.235 ( 5.053 -0.575 -3.813) 6.356 4.295 ( 1.112 -1.530 -6.429) 6.701 4.319 ( 0.077 2.135 -6.865) 7.190 4.399 ( 1.429 -0.017 0.085) 1.432 4.597 ( 8.094 2.322 -4.912) 9.748 4.617 ( -1.103 1.259 15.577) 15.667 4.688 ( 0.805 0.158 -3.645) 3.736 4.732 ( 5.361 -7.050 -3.749) 9.618 4.773 ( 0.503 -3.102 -0.061) 3.143 4.868 ( -7.636 6.136 -5.433) 11.202 4.904 ( -2.875 -0.885 0.078) 3.009 4.994 ( -1.916 1.561 9.130) 9.459 5.029 ( -11.520 -1.032 -4.200) 12.305 5.276 ( 1.648 0.949 -8.410) 8.622 5.419 ( -2.388 -0.867 0.181) 2.547 5.566 ( 4.923 -0.709 -0.506) 5.000 5.637 ( -6.978 -0.602 -6.203) 9.355 5.769 ( 0.318 0.975 -5.043) 5.147 5.829 ( 0.927 0.489 -8.685) 8.748 5.977 ( -1.859 0.545 8.964) 9.172 6.038 ( -6.998 -0.566 7.181) 10.043 6.209 ( 1.573 -1.747 5.360) 5.853 6.233 ( -1.321 1.426 4.091) 4.529 6.282 ( 9.158 3.681 1.824) 10.037 6.317 ( 5.868 -5.151 -0.778) 7.846 6.510 ( -0.607 3.398 -1.488) 3.759 6.558 ( 0.533 -5.446 2.854) 6.172 6.607 ( -0.998 4.223 2.803) 5.166 6.651 ( -2.875 0.429 1.945) 3.498 6.800 ( -1.203 -2.284 5.405) 5.989 6.927 ( -0.516 3.433 1.125) 3.649 6.976 ( -4.955 -1.803 2.240) 5.729 7.103 ( 5.040 -0.702 0.820) 5.154 7.224 ( 3.104 2.848 -7.846) 8.905 7.264 ( -2.994 -2.552 -8.373) 9.252 7.487 ( 3.105 -0.663 2.773) 4.216 7.699 ( 3.676 2.329 -2.559) 5.048 7.765 ( -2.638 -2.437 -1.410) 3.858 7.817 ( -4.264 0.902 2.612) 5.081 8.446 ( 4.115 1.125 17.734) 18.239 8.669 ( 14.255 -3.076 -0.380) 14.588 8.782 ( 0.292 2.006 -2.008) 2.853 8.921 ( -0.118 -0.226 8.726) 8.730 9.589 ( 3.009 -0.040 -3.613) 4.702 10.475 ( 2.792 -0.386 -1.855) 3.374 10.598 ( -1.422 1.887 5.303) 5.805 10.648 ( -6.274 -1.050 7.513) 9.844 10.767 ( 1.239 -0.183 -15.409) 15.460 10.866 ( 0.213 0.765 4.849) 4.914 10.887 ( -3.211 -0.877 3.185) 4.607 11.830 ( -0.454 -0.012 -3.165) 3.197 12.061 ( -3.353 0.160 0.701) 3.430 12.458 ( 2.760 -0.335 -3.888) 4.780 13.050 ( 0.348 -0.060 0.457) 0.578 13.085 ( 0.656 0.095 -1.599) 1.731 13.206 ( -14.329 0.293 0.789) 14.353 13.344 ( -2.261 -0.245 -6.603) 6.984 14.575 ( -0.696 0.159 -3.262) 3.340 14.580 ( -1.337 -0.123 -3.281) 3.545 15.627 ( 1.766 -0.007 2.338) 2.930 16.078 ( 3.625 0.004 6.857) 7.756 18.399 ( -0.593 -0.892 -1.772) 2.070 18.412 ( -2.246 0.863 -1.337) 2.752 21.412 ( 1.493 0.048 -2.095) 2.573 26.087 ( 0.495 -0.029 3.498) 3.533 26.762 ( -0.691 -0.008 -3.510) 3.578 26.768 ( -1.454 0.038 -2.751) 3.111 28.118 ( -0.333 0.001 -1.298) 1.340 29.821 ( 0.007 0.000 -0.001) 0.007 30.484 ( 1.074 -0.009 -5.431) 5.536 30.603 ( 0.291 0.303 8.194) 8.204 30.638 ( -4.657 -0.344 8.442) 9.648 31.254 ( 15.406 0.265 -6.737) 16.817 31.372 ( -0.224 1.711 1.677) 2.406 31.390 ( 0.438 -1.970 -3.303) 3.871 31.740 ( -8.246 0.036 4.183) 9.247 ======================= Grid point 102 (43/52) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.000 -0.000 -26.153) 26.153 0.907 ( -0.000 -0.000 -26.153) 26.153 1.289 ( -0.000 -0.000 -7.948) 7.948 1.558 ( -0.000 -0.000 -16.397) 16.397 1.991 ( -0.000 -0.000 -11.193) 11.193 2.216 ( 0.000 0.000 2.378) 2.378 2.216 ( 0.000 0.000 2.378) 2.378 2.558 ( -0.000 -0.000 -0.440) 0.440 2.726 ( -0.000 -0.000 -7.928) 7.928 2.950 ( -0.000 -0.000 -7.130) 7.130 2.950 ( -0.000 -0.000 -7.130) 7.130 3.197 ( -0.000 -0.000 -6.526) 6.526 3.238 ( -0.000 -0.000 -3.002) 3.002 3.460 ( 0.000 0.000 1.833) 1.833 3.460 ( 0.000 0.000 1.833) 1.833 3.634 ( 0.000 0.000 6.862) 6.862 3.711 ( 0.000 0.000 1.582) 1.582 3.878 ( 0.000 0.000 2.296) 2.296 4.073 ( 0.000 0.000 3.037) 3.037 4.073 ( 0.000 0.000 3.037) 3.037 4.155 ( -0.000 -0.000 -4.800) 4.800 4.257 ( 0.000 0.000 4.698) 4.698 4.257 ( 0.000 0.000 4.698) 4.698 4.419 ( -0.000 -0.000 -5.539) 5.539 4.489 ( -0.000 -0.000 -7.787) 7.787 4.628 ( -0.000 -0.000 -4.089) 4.089 4.728 ( -0.000 -0.000 -1.466) 1.466 4.728 ( -0.000 -0.000 -1.466) 1.466 4.816 ( -0.000 -0.000 -0.372) 0.372 4.830 ( 0.000 0.000 5.305) 5.305 4.931 ( 0.000 0.000 14.368) 14.368 5.118 ( -0.000 -0.000 -8.672) 8.672 5.150 ( 0.000 0.000 11.869) 11.869 5.150 ( 0.000 0.000 11.869) 11.869 5.311 ( -0.000 -0.000 -6.232) 6.232 5.472 ( -0.000 -0.000 -7.907) 7.907 5.472 ( -0.000 -0.000 -7.907) 7.907 5.671 ( -0.000 -0.000 -11.627) 11.627 5.860 ( 0.000 0.000 7.617) 7.617 6.088 ( 0.000 0.000 6.640) 6.640 6.088 ( 0.000 0.000 6.640) 6.640 6.278 ( 0.000 0.000 0.107) 0.107 6.278 ( 0.000 0.000 0.107) 0.107 6.332 ( -0.000 -0.000 -2.149) 2.149 6.332 ( -0.000 -0.000 -2.149) 2.149 6.481 ( -0.000 -0.000 -4.139) 4.139 6.578 ( 0.000 0.000 0.471) 0.471 6.578 ( 0.000 0.000 0.471) 0.471 6.714 ( 0.000 0.000 8.465) 8.465 6.934 ( 0.000 0.000 3.033) 3.033 6.934 ( 0.000 0.000 3.033) 3.033 6.989 ( 0.000 0.000 8.776) 8.776 7.141 ( -0.000 -0.000 -4.410) 4.410 7.141 ( -0.000 -0.000 -4.410) 4.410 7.174 ( 0.000 0.000 2.596) 2.596 7.570 ( 0.000 0.000 2.722) 2.722 7.648 ( -0.000 -0.000 -8.121) 8.121 7.648 ( -0.000 -0.000 -8.121) 8.121 7.827 ( 0.000 0.000 0.705) 0.705 8.739 ( -0.000 -0.000 -2.394) 2.394 8.739 ( -0.000 -0.000 -2.394) 2.394 8.780 ( 0.000 0.000 18.355) 18.355 9.065 ( 0.000 0.000 6.976) 6.976 9.606 ( 0.000 0.000 0.075) 0.075 10.460 ( -0.000 -0.000 -1.533) 1.533 10.498 ( -0.000 -0.000 -15.896) 15.896 10.708 ( 0.000 0.000 7.687) 7.687 10.708 ( 0.000 0.000 7.687) 7.687 10.934 ( 0.000 0.000 3.463) 3.463 10.934 ( 0.000 0.000 3.463) 3.463 11.790 ( -0.000 -0.000 -1.466) 1.466 12.057 ( 0.000 0.000 2.048) 2.048 12.392 ( -0.000 -0.000 -6.553) 6.553 13.065 ( -0.000 -0.000 -1.200) 1.200 13.065 ( -0.000 -0.000 -1.200) 1.200 13.065 ( 0.000 0.000 0.816) 0.816 13.232 ( -0.000 -0.000 -5.720) 5.720 14.515 ( -0.000 -0.000 -3.406) 3.406 14.515 ( -0.000 -0.000 -3.406) 3.406 15.671 ( 0.000 0.000 1.312) 1.312 16.213 ( 0.000 0.000 6.103) 6.103 18.366 ( -0.000 -0.000 -1.638) 1.638 18.366 ( -0.000 -0.000 -1.638) 1.638 21.392 ( -0.000 -0.000 -1.766) 1.766 26.155 ( 0.000 0.000 4.293) 4.293 26.708 ( -0.000 -0.000 -2.356) 2.356 26.708 ( -0.000 -0.000 -2.356) 2.356 28.098 ( -0.000 -0.000 -0.845) 0.845 29.821 ( -0.000 -0.000 -0.007) 0.007 30.404 ( -0.000 -0.000 -5.653) 5.653 30.720 ( 0.000 0.000 6.433) 6.433 30.720 ( 0.000 0.000 6.433) 6.433 31.340 ( -0.000 -0.000 -3.397) 3.397 31.340 ( -0.000 -0.000 -3.397) 3.397 31.393 ( 0.000 0.000 1.655) 1.655 31.698 ( 0.000 0.000 2.119) 2.119 ======================= Grid point 125 (44/52) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.775 5.175 -0.000) 5.233 1.196 ( -2.761 9.091 -0.000) 9.501 1.505 ( -17.920 -5.192 -0.000) 18.657 1.712 ( 6.723 8.535 -0.000) 10.865 1.900 ( -8.911 0.922 -0.000) 8.958 2.102 ( -11.320 -4.577 -0.000) 12.210 2.108 ( -10.153 -4.421 -0.000) 11.074 2.565 ( 10.235 -1.969 0.000) 10.423 2.641 ( 13.097 0.901 0.000) 13.128 2.916 ( 4.907 1.554 0.000) 5.148 3.060 ( 6.454 -8.630 0.000) 10.777 3.282 ( 16.819 2.510 0.000) 17.005 3.363 ( -12.877 2.009 -0.000) 13.033 3.456 ( 2.764 -3.099 0.000) 4.153 3.461 ( 5.808 -0.431 0.000) 5.824 3.535 ( 6.964 7.103 -0.000) 9.947 3.773 ( 2.194 0.874 0.000) 2.362 3.798 ( 1.335 0.807 0.000) 1.560 3.819 ( 3.684 -8.173 0.000) 8.965 3.998 ( 0.951 -4.568 0.000) 4.666 4.099 ( 0.172 1.174 -0.000) 1.187 4.115 ( -2.886 0.596 -0.000) 2.947 4.318 ( -5.597 -5.546 -0.000) 7.879 4.399 ( -2.581 2.773 -0.000) 3.788 4.409 ( 3.622 6.330 -0.000) 7.293 4.616 ( -4.384 0.925 -0.000) 4.481 4.719 ( 8.672 -6.840 0.000) 11.045 4.736 ( 1.497 -3.468 0.000) 3.778 4.837 ( -2.236 0.190 -0.000) 2.244 4.894 ( 7.204 6.252 0.000) 9.539 4.963 ( 3.442 13.616 -0.000) 14.045 5.081 ( -5.684 -6.548 0.000) 8.670 5.233 ( 5.533 4.063 0.000) 6.864 5.328 ( 1.645 1.657 -0.000) 2.335 5.422 ( 1.024 2.471 -0.000) 2.675 5.547 ( -3.672 -3.468 -0.000) 5.051 5.656 ( -0.759 -3.997 0.000) 4.068 5.808 ( 4.386 5.414 -0.000) 6.968 5.839 ( -3.297 -4.009 0.000) 5.190 5.958 ( 14.496 -3.625 0.000) 14.943 6.122 ( -5.696 4.389 -0.000) 7.191 6.182 ( 0.394 5.704 -0.000) 5.717 6.308 ( -11.274 1.895 -0.000) 11.432 6.326 ( 0.272 -6.332 0.000) 6.338 6.477 ( -1.057 -1.951 0.000) 2.219 6.481 ( -4.162 -2.675 -0.000) 4.947 6.524 ( -3.670 -0.510 -0.000) 3.705 6.634 ( -3.218 2.331 -0.000) 3.974 6.663 ( 6.151 3.847 0.000) 7.255 6.814 ( 3.263 -8.597 0.000) 9.196 6.889 ( 7.706 2.545 0.000) 8.115 6.981 ( -2.327 4.485 -0.000) 5.053 6.999 ( -6.827 -0.749 -0.000) 6.868 7.243 ( -0.694 -0.005 -0.000) 0.694 7.273 ( 8.095 -5.473 0.000) 9.771 7.373 ( -5.054 -2.173 -0.000) 5.501 7.556 ( 4.007 -4.604 0.000) 6.103 7.646 ( 0.885 2.762 -0.000) 2.900 7.772 ( -2.056 -1.741 -0.000) 2.694 8.214 ( -5.135 0.607 -0.000) 5.171 8.362 ( -17.457 8.685 -0.000) 19.498 8.844 ( 1.640 -3.027 0.000) 3.443 9.033 ( -6.129 2.463 -0.000) 6.606 9.596 ( 6.059 -0.049 0.000) 6.059 10.407 ( 5.194 3.467 0.000) 6.245 10.597 ( 3.383 -4.615 0.000) 5.722 10.610 ( -7.271 -2.309 -0.000) 7.629 10.675 ( -8.724 2.633 -0.000) 9.113 10.698 ( -3.945 -3.058 -0.000) 4.991 11.359 ( 3.920 1.070 0.000) 4.063 12.090 ( 9.613 1.928 0.000) 9.804 12.154 ( -0.235 -0.174 -0.000) 0.293 12.416 ( 2.255 -1.597 0.000) 2.763 13.029 ( 1.376 -0.811 0.000) 1.597 13.106 ( 2.499 2.181 0.000) 3.316 13.379 ( 9.849 0.234 0.000) 9.852 13.865 ( -18.342 0.454 -0.000) 18.348 14.542 ( 3.537 -4.598 0.000) 5.801 14.618 ( 3.534 4.499 -0.000) 5.721 15.654 ( -13.137 -0.106 -0.000) 13.138 15.694 ( 3.597 -0.115 0.000) 3.598 18.466 ( 2.239 2.568 -0.000) 3.407 18.579 ( -3.434 -0.946 -0.000) 3.562 21.436 ( 3.037 -2.132 0.000) 3.710 26.089 ( -2.934 1.359 -0.000) 3.233 26.914 ( 5.397 1.533 0.000) 5.610 27.111 ( -3.453 -3.157 -0.000) 4.678 28.172 ( 2.002 -0.127 0.000) 2.006 29.820 ( -0.004 0.001 -0.000) 0.004 30.127 ( 0.231 0.443 -0.000) 0.499 30.193 ( -2.226 -0.551 -0.000) 2.293 30.714 ( -3.282 0.164 -0.000) 3.286 31.235 ( 10.021 -0.055 0.000) 10.021 31.275 ( 0.516 0.824 -0.000) 0.972 31.480 ( 1.227 -1.394 0.000) 1.857 31.729 ( -7.613 1.222 -0.000) 7.711 ======================= Grid point 132 (45/52) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 1.357 -3.977 0.000) 4.202 0.957 ( -15.804 -4.478 -0.000) 16.426 1.387 ( -22.290 -14.499 -0.000) 26.591 1.731 ( 3.796 -2.689 0.000) 4.652 1.861 ( 1.877 -1.184 0.000) 2.219 2.024 ( -7.539 -1.352 -0.000) 7.659 2.028 ( -12.340 -5.704 -0.000) 13.595 2.711 ( 10.655 -1.048 0.000) 10.707 2.774 ( 12.675 6.568 0.000) 14.276 2.912 ( -2.724 4.250 -0.000) 5.048 3.080 ( -3.051 11.956 -0.000) 12.339 3.212 ( -0.638 -6.603 0.000) 6.634 3.454 ( 4.961 -4.249 0.000) 6.532 3.519 ( 2.552 0.951 0.000) 2.724 3.548 ( 10.720 8.193 0.000) 13.492 3.591 ( 1.994 -1.361 0.000) 2.414 3.757 ( 1.284 3.228 -0.000) 3.474 3.844 ( -0.567 -5.225 0.000) 5.256 3.856 ( -0.509 -0.062 -0.000) 0.513 4.030 ( -3.714 3.347 -0.000) 4.999 4.086 ( 1.683 0.730 0.000) 1.835 4.179 ( 3.469 -4.257 0.000) 5.491 4.204 ( -7.869 2.861 -0.000) 8.373 4.398 ( 6.091 1.447 0.000) 6.261 4.482 ( 8.551 1.309 0.000) 8.650 4.604 ( 1.011 -4.768 0.000) 4.874 4.763 ( -3.117 -4.523 0.000) 5.493 4.770 ( 1.566 8.482 -0.000) 8.625 4.859 ( -1.832 3.776 -0.000) 4.197 4.870 ( 0.412 5.411 -0.000) 5.426 4.926 ( 6.443 -7.289 0.000) 9.728 5.101 ( -7.935 -8.572 0.000) 11.681 5.262 ( 7.825 3.633 0.000) 8.627 5.351 ( 8.427 8.371 0.000) 11.878 5.424 ( 3.057 1.992 0.000) 3.648 5.561 ( 6.804 -5.353 0.000) 8.657 5.746 ( 2.801 -0.160 0.000) 2.806 5.771 ( 4.972 1.784 0.000) 5.282 5.814 ( -8.638 15.648 -0.000) 17.875 5.930 ( -5.876 -7.645 0.000) 9.642 6.115 ( 0.761 3.596 -0.000) 3.675 6.166 ( -14.364 -7.360 -0.000) 16.140 6.217 ( 7.587 -6.071 0.000) 9.717 6.313 ( -5.084 0.580 -0.000) 5.117 6.442 ( -4.244 2.269 -0.000) 4.812 6.493 ( 0.051 0.976 -0.000) 0.977 6.548 ( -1.044 1.731 -0.000) 2.022 6.598 ( 5.038 -4.073 0.000) 6.478 6.709 ( 7.641 3.415 0.000) 8.370 6.854 ( -0.058 2.072 -0.000) 2.073 6.870 ( -1.166 6.748 -0.000) 6.848 6.940 ( -3.082 -2.078 -0.000) 3.717 6.965 ( 4.185 0.593 0.000) 4.227 7.219 ( -2.621 0.614 -0.000) 2.692 7.340 ( -2.988 -1.355 -0.000) 3.281 7.452 ( 5.386 -6.068 0.000) 8.114 7.649 ( 1.246 -0.671 0.000) 1.415 7.658 ( -3.890 -3.329 -0.000) 5.120 7.750 ( -3.738 -1.290 -0.000) 3.954 8.018 ( -6.328 5.506 -0.000) 8.387 8.208 ( -9.608 -9.090 -0.000) 13.226 8.913 ( 1.872 -2.194 0.000) 2.884 8.930 ( -1.702 3.425 -0.000) 3.824 9.666 ( 5.069 1.784 0.000) 5.373 10.434 ( 6.077 3.321 0.000) 6.926 10.532 ( -7.028 -1.121 -0.000) 7.117 10.581 ( -7.781 -6.328 -0.000) 10.029 10.652 ( -3.588 -2.055 -0.000) 4.134 10.686 ( 0.213 0.616 -0.000) 0.652 11.383 ( 2.987 1.728 0.000) 3.451 12.149 ( 0.077 0.476 -0.000) 0.483 12.151 ( 8.628 5.649 0.000) 10.312 12.471 ( -0.736 -2.260 0.000) 2.377 13.054 ( 0.719 0.984 -0.000) 1.219 13.229 ( 6.702 -11.625 0.000) 13.419 13.489 ( 8.274 2.975 0.000) 8.793 13.570 ( -19.410 3.132 -0.000) 19.661 14.499 ( 4.667 9.379 -0.000) 10.476 14.750 ( 1.224 -8.462 0.000) 8.550 15.493 ( -11.175 -2.626 -0.000) 11.479 15.734 ( 4.128 2.380 0.000) 4.765 18.437 ( 2.545 3.633 -0.000) 4.436 18.591 ( -3.339 -4.570 0.000) 5.660 21.472 ( 2.306 2.103 0.000) 3.121 26.063 ( -1.952 -1.953 0.000) 2.761 26.941 ( 4.971 3.544 0.000) 6.105 27.098 ( -3.230 -1.061 -0.000) 3.400 28.193 ( 1.297 0.517 0.000) 1.396 29.820 ( 0.009 0.017 -0.000) 0.019 30.131 ( 0.743 -0.191 0.000) 0.767 30.168 ( -1.661 0.244 -0.000) 1.679 30.688 ( -3.080 -2.363 -0.000) 3.882 31.283 ( 0.963 -0.102 0.000) 0.968 31.331 ( 7.637 3.824 0.000) 8.540 31.506 ( 0.379 0.044 0.000) 0.381 31.635 ( -6.262 -2.741 -0.000) 6.836 ======================= Grid point 133 (46/52) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 2.486 3.361 5.513) 6.919 1.196 ( -17.285 6.130 19.444) 26.729 1.390 ( -24.486 -5.486 19.421) 31.731 1.756 ( 0.918 2.620 -0.227) 2.786 1.833 ( -0.497 3.318 -3.773) 5.049 1.972 ( -3.597 -2.734 5.294) 6.960 2.114 ( -6.275 -3.127 10.980) 13.028 2.661 ( 8.231 0.321 -4.037) 9.174 2.784 ( 6.779 1.479 -1.227) 7.046 3.031 ( 4.536 -8.405 -1.345) 9.645 3.086 ( 8.090 -3.184 4.385) 9.737 3.182 ( -9.676 6.661 0.020) 11.747 3.402 ( 3.938 4.797 -3.677) 7.214 3.512 ( 1.719 -3.576 -6.288) 7.435 3.560 ( 5.768 -1.597 3.611) 6.990 3.635 ( 8.362 4.199 -4.174) 10.246 3.736 ( 2.607 -0.920 -5.231) 5.916 3.783 ( 3.695 2.779 -0.849) 4.701 3.871 ( -3.152 -1.610 4.439) 5.678 3.990 ( 2.332 -3.407 -3.147) 5.191 4.047 ( -1.459 -2.445 -2.929) 4.085 4.120 ( -4.386 -0.399 -3.546) 5.654 4.253 ( -6.506 0.610 4.614) 7.999 4.449 ( 8.232 5.152 -4.519) 10.711 4.522 ( 5.008 -3.698 8.131) 10.240 4.599 ( 3.563 3.072 3.551) 5.894 4.761 ( -0.794 -3.137 2.219) 3.924 4.800 ( -1.730 -0.211 0.761) 1.901 4.847 ( 5.193 -3.921 0.574) 6.532 4.939 ( -3.418 -2.617 1.324) 4.504 4.983 ( -4.524 8.101 3.157) 9.801 5.080 ( 3.917 2.786 4.200) 6.384 5.239 ( 6.601 1.945 -7.378) 10.090 5.413 ( 4.498 2.212 -2.678) 5.683 5.509 ( 3.833 -0.936 4.702) 6.138 5.543 ( 3.991 -1.308 8.711) 9.671 5.660 ( 2.204 -5.339 -3.498) 6.753 5.794 ( -1.006 1.510 -0.814) 1.989 5.875 ( 1.740 1.316 1.428) 2.607 6.013 ( 1.143 -2.059 -15.545) 15.722 6.030 ( -7.976 0.123 -0.102) 7.978 6.108 ( -7.869 5.753 -3.298) 10.291 6.145 ( -4.098 -0.779 -1.581) 4.461 6.228 ( -4.730 0.641 -0.064) 4.773 6.404 ( 1.776 -2.626 -2.763) 4.205 6.448 ( -0.767 -3.362 -1.221) 3.658 6.565 ( 2.977 3.484 -3.416) 5.716 6.658 ( 1.823 0.083 3.721) 4.145 6.774 ( 1.971 -0.870 0.669) 2.256 6.813 ( -3.637 -2.357 -5.363) 6.896 6.832 ( 3.814 -1.680 -0.380) 4.185 6.999 ( 0.525 -0.368 5.034) 5.075 7.035 ( -0.264 5.011 3.444) 6.086 7.220 ( -2.916 -1.659 2.472) 4.168 7.319 ( 4.242 1.666 -1.434) 4.778 7.443 ( 2.269 -1.527 6.126) 6.709 7.597 ( -1.718 -4.578 0.395) 4.906 7.659 ( 2.153 1.204 0.380) 2.496 7.751 ( -3.504 -1.545 2.207) 4.420 8.107 ( -15.991 1.337 0.216) 16.048 8.187 ( -2.979 3.700 5.198) 7.041 8.868 ( 3.268 -1.754 -1.664) 4.065 8.950 ( -2.674 1.637 -2.446) 3.977 9.672 ( 5.364 -0.077 -0.730) 5.414 10.452 ( 0.871 2.132 -1.212) 2.603 10.499 ( -4.000 -3.534 -1.973) 5.690 10.577 ( -3.381 3.430 3.112) 5.734 10.668 ( -3.456 -3.390 4.935) 6.913 10.686 ( -1.095 -0.042 1.388) 1.769 11.363 ( 2.465 0.461 -4.735) 5.358 12.138 ( 1.398 0.962 -3.310) 3.720 12.146 ( 4.421 0.232 -5.582) 7.124 12.450 ( 3.013 -1.136 0.466) 3.254 13.049 ( 1.953 -1.120 -0.677) 2.351 13.140 ( 3.136 1.768 -1.024) 3.743 13.494 ( 5.366 -0.985 -2.524) 6.011 13.568 ( -16.256 1.150 -3.110) 16.590 14.612 ( 3.705 -4.012 1.633) 5.700 14.655 ( 2.244 4.024 -0.491) 4.634 15.494 ( -10.139 -0.147 2.301) 10.398 15.776 ( 3.089 -0.022 3.297) 4.518 18.480 ( 0.956 2.552 -1.035) 2.915 18.523 ( -2.178 -2.031 -1.771) 3.465 21.469 ( 3.192 -0.711 -1.250) 3.501 26.049 ( -1.930 0.444 -0.565) 2.060 26.952 ( 3.709 1.630 -3.312) 5.233 27.024 ( -1.304 -2.150 -5.674) 6.206 28.186 ( 1.341 -0.046 -1.178) 1.785 29.820 ( 0.007 -0.000 0.007) 0.009 30.198 ( -0.772 0.537 7.297) 7.357 30.216 ( -1.819 -0.623 6.896) 7.159 30.664 ( -2.435 0.042 -1.149) 2.693 31.290 ( 1.263 -0.162 0.282) 1.304 31.339 ( 8.128 1.435 -2.124) 8.523 31.488 ( 0.840 -2.459 -0.872) 2.741 31.648 ( -7.431 1.439 2.683) 8.031 ======================= Grid point 138 (47/52) ======================= q-point: ( 0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -3.630 -2.117 -0.000) 4.202 1.066 ( -0.698 -24.751 0.000) 24.761 1.312 ( -18.182 -16.232 -0.000) 24.374 1.889 ( 3.982 -10.173 0.000) 10.925 1.898 ( -2.373 0.908 -0.000) 2.540 1.906 ( -13.434 -2.966 -0.000) 13.758 1.968 ( 0.231 -3.886 0.000) 3.893 2.722 ( -2.859 11.547 -0.000) 11.895 2.779 ( 6.395 11.944 -0.000) 13.548 2.902 ( 9.883 -4.231 0.000) 10.751 2.981 ( 5.323 8.882 -0.000) 10.355 3.260 ( -4.327 -8.025 0.000) 9.117 3.480 ( -0.420 5.654 -0.000) 5.669 3.491 ( 1.310 5.442 -0.000) 5.597 3.526 ( 2.363 8.002 -0.000) 8.344 3.687 ( 4.519 -6.157 0.000) 7.638 3.753 ( 2.030 0.615 0.000) 2.121 3.791 ( -3.520 9.008 -0.000) 9.671 3.868 ( -4.526 -1.900 -0.000) 4.909 3.951 ( 4.178 4.736 -0.000) 6.315 4.110 ( -0.888 1.641 -0.000) 1.866 4.159 ( 4.573 -5.395 0.000) 7.073 4.200 ( -4.460 0.772 -0.000) 4.526 4.409 ( -0.549 3.080 -0.000) 3.128 4.518 ( 1.246 4.523 -0.000) 4.692 4.596 ( 1.329 4.961 -0.000) 5.136 4.742 ( -2.557 2.061 -0.000) 3.284 4.757 ( -0.397 -2.827 0.000) 2.855 4.790 ( 4.437 6.142 -0.000) 7.578 4.884 ( 3.821 -6.186 0.000) 7.271 5.067 ( -7.614 -1.488 -0.000) 7.758 5.128 ( -4.089 -13.174 0.000) 13.794 5.296 ( 7.828 13.616 -0.000) 15.706 5.332 ( 3.029 1.540 0.000) 3.397 5.422 ( 2.131 2.448 -0.000) 3.245 5.531 ( -1.743 6.615 -0.000) 6.841 5.655 ( -1.146 5.122 -0.000) 5.249 5.855 ( -6.004 -2.383 -0.000) 6.460 5.881 ( 2.526 1.632 0.000) 3.007 5.905 ( 12.667 -9.714 0.000) 15.962 6.115 ( 0.817 4.740 -0.000) 4.810 6.216 ( -5.208 -16.012 0.000) 16.838 6.222 ( -4.524 -1.601 -0.000) 4.798 6.287 ( -0.976 -1.678 0.000) 1.941 6.371 ( 5.112 5.461 -0.000) 7.480 6.443 ( -1.861 2.234 -0.000) 2.908 6.540 ( 0.278 1.296 -0.000) 1.325 6.646 ( -3.656 -2.110 -0.000) 4.221 6.755 ( 6.966 4.185 0.000) 8.127 6.790 ( -1.755 6.086 -0.000) 6.334 6.856 ( 6.121 -0.210 0.000) 6.125 6.958 ( -1.975 -5.485 0.000) 5.830 7.012 ( 2.311 2.469 -0.000) 3.382 7.190 ( -0.453 -2.550 0.000) 2.590 7.331 ( -0.904 -1.274 0.000) 1.562 7.455 ( -10.121 10.470 -0.000) 14.562 7.544 ( 2.873 0.418 0.000) 2.903 7.678 ( -0.703 -1.133 0.000) 1.334 7.727 ( -1.307 -2.104 0.000) 2.477 8.073 ( 2.907 -9.352 0.000) 9.793 8.264 ( -8.537 -15.772 0.000) 17.934 8.862 ( 0.878 4.310 -0.000) 4.399 8.979 ( 0.431 -3.804 0.000) 3.828 9.665 ( 1.780 5.118 -0.000) 5.419 10.472 ( 4.927 3.813 0.000) 6.230 10.514 ( -2.097 -5.625 0.000) 6.003 10.596 ( -3.803 0.136 -0.000) 3.805 10.602 ( -5.370 -9.492 0.000) 10.906 10.673 ( 1.081 2.318 -0.000) 2.558 11.391 ( 1.621 2.041 -0.000) 2.606 12.148 ( 0.495 0.239 0.000) 0.550 12.174 ( 6.461 7.282 -0.000) 9.735 12.451 ( -3.114 0.323 -0.000) 3.130 13.041 ( 0.127 1.345 -0.000) 1.351 13.253 ( -11.019 5.163 -0.000) 12.168 13.492 ( 2.963 8.043 -0.000) 8.571 13.573 ( 3.301 -20.037 0.000) 20.308 14.484 ( 8.483 5.780 0.000) 10.265 14.766 ( -7.555 0.210 -0.000) 7.558 15.491 ( -2.626 -11.067 0.000) 11.374 15.733 ( 2.391 4.237 -0.000) 4.865 18.454 ( 4.246 1.049 0.000) 4.373 18.585 ( -5.320 -3.227 -0.000) 6.222 21.456 ( 2.277 4.131 -0.000) 4.717 26.073 ( -2.090 -3.130 0.000) 3.764 26.962 ( 4.588 4.026 0.000) 6.104 27.065 ( -1.946 -0.888 -0.000) 2.139 28.192 ( 0.521 1.414 -0.000) 1.507 29.820 ( 0.017 0.009 0.000) 0.019 30.141 ( -0.573 0.510 -0.000) 0.767 30.157 ( 0.629 -1.332 0.000) 1.473 30.689 ( -2.375 -3.224 0.000) 4.004 31.291 ( -0.132 0.233 -0.000) 0.268 31.331 ( 3.832 7.683 -0.000) 8.586 31.487 ( -0.134 1.480 -0.000) 1.486 31.652 ( -2.578 -7.193 0.000) 7.641 ======================= Grid point 139 (48/52) ======================= q-point: ( 0.57 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 3.634 0.830 6.872) 7.818 1.033 ( -7.350 -11.577 24.253) 27.862 1.216 ( -22.971 -18.572 19.582) 35.441 1.773 ( 1.433 -0.297 -1.661) 2.214 1.826 ( -0.460 -3.578 -1.237) 3.813 1.947 ( -5.850 -3.078 3.639) 7.546 2.083 ( -0.373 1.500 13.802) 13.888 2.724 ( 2.708 2.987 -9.133) 9.983 2.812 ( 0.929 -0.937 3.265) 3.522 3.018 ( 4.721 10.000 -2.365) 11.309 3.128 ( 3.185 1.309 8.581) 9.246 3.192 ( 0.921 2.855 -2.020) 3.617 3.435 ( 2.889 -4.880 -9.596) 11.146 3.505 ( -5.998 -2.250 -5.958) 8.749 3.615 ( 3.265 4.650 5.859) 8.161 3.662 ( 6.810 9.077 -3.438) 11.857 3.776 ( 3.563 -2.022 -1.858) 4.498 3.824 ( 1.639 -1.686 0.775) 2.476 3.875 ( 1.101 4.367 -3.116) 5.477 3.950 ( -1.260 1.722 -2.285) 3.127 4.067 ( -3.801 0.058 -3.160) 4.943 4.092 ( -1.651 -0.212 0.832) 1.861 4.164 ( -3.119 -6.677 -0.328) 7.377 4.491 ( 5.428 4.388 -0.953) 7.044 4.585 ( 5.975 4.026 1.915) 7.455 4.715 ( 3.463 -3.013 0.141) 4.592 4.755 ( -2.389 -0.637 5.366) 5.908 4.773 ( -7.054 4.943 4.706) 9.815 4.792 ( 2.229 0.538 -1.071) 2.530 4.911 ( -3.408 -1.514 2.663) 4.582 4.944 ( -3.688 -8.217 3.381) 9.620 5.128 ( 0.554 -2.640 8.206) 8.638 5.318 ( 7.334 5.866 -6.309) 11.314 5.428 ( 7.825 5.592 -3.208) 10.139 5.547 ( 1.285 2.657 9.321) 9.777 5.648 ( 5.855 9.027 -6.777) 12.716 5.705 ( -2.880 4.755 -3.201) 6.415 5.808 ( 6.822 4.774 2.256) 8.627 5.841 ( 1.781 -4.768 -1.571) 5.327 5.874 ( -4.821 -2.249 0.173) 5.323 5.966 ( -5.331 -8.730 -7.929) 12.942 6.068 ( -1.413 -3.900 -3.804) 5.628 6.146 ( -4.131 -2.203 -5.917) 7.545 6.208 ( -1.826 -3.212 0.786) 3.777 6.395 ( -2.785 0.704 -5.870) 6.536 6.455 ( 3.004 4.020 0.934) 5.105 6.600 ( 0.231 -1.177 -1.932) 2.274 6.688 ( 4.825 5.542 4.003) 8.368 6.746 ( -2.499 -3.273 -7.172) 8.270 6.833 ( -2.520 2.960 -0.579) 3.930 6.845 ( 3.179 1.642 4.703) 5.910 6.993 ( 1.220 0.340 0.769) 1.482 7.044 ( 0.674 -3.869 5.484) 6.745 7.184 ( -4.461 -2.035 4.626) 6.741 7.348 ( 0.820 -0.115 2.449) 2.585 7.500 ( 4.649 0.664 -2.557) 5.347 7.560 ( -3.551 4.162 -1.686) 5.725 7.696 ( 0.727 -2.250 1.346) 2.721 7.712 ( -4.231 0.263 3.044) 5.219 7.964 ( -5.653 -8.856 3.337) 11.024 8.179 ( -1.748 -3.000 8.348) 9.041 8.901 ( -0.035 2.955 -1.681) 3.400 8.924 ( 1.186 -1.766 -2.027) 2.939 9.714 ( 3.053 3.108 -1.356) 4.563 10.434 ( -1.751 -2.209 -1.299) 3.104 10.470 ( -4.264 -3.034 -0.393) 5.248 10.570 ( 2.672 -1.165 4.131) 5.056 10.636 ( -3.526 0.286 3.993) 5.335 10.689 ( -0.305 -0.265 -0.208) 0.454 11.379 ( 1.476 1.199 -4.417) 4.809 12.134 ( -0.059 -0.176 -2.071) 2.079 12.187 ( 4.539 3.761 -7.954) 9.901 12.476 ( 1.578 2.435 0.759) 2.999 13.060 ( 1.068 1.903 -0.884) 2.354 13.269 ( -1.442 -5.347 -2.958) 6.279 13.317 ( -9.376 -6.507 -2.315) 11.645 13.567 ( 4.047 3.781 -1.844) 5.837 14.588 ( 5.562 6.433 1.399) 8.618 14.729 ( -2.463 -3.374 -1.622) 4.481 15.408 ( -5.624 -5.506 4.997) 9.323 15.802 ( 2.523 2.540 2.468) 4.348 18.464 ( 2.352 1.321 -0.814) 2.818 18.530 ( -3.190 -2.449 -1.790) 4.402 21.491 ( 1.932 2.332 -1.242) 3.273 26.038 ( -1.083 -1.332 -0.456) 1.776 26.969 ( 3.394 2.046 -3.870) 5.539 27.022 ( -1.935 -0.296 -4.625) 5.022 28.196 ( 0.621 0.649 -1.308) 1.587 29.820 ( 0.011 0.011 0.008) 0.017 30.194 ( 0.238 -0.502 6.513) 6.536 30.202 ( -1.107 -0.317 6.506) 6.607 30.649 ( -1.626 -1.651 -0.815) 2.457 31.300 ( 0.887 0.871 0.324) 1.284 31.390 ( 5.505 4.219 -2.433) 7.350 31.529 ( -4.375 2.574 2.151) 5.513 31.564 ( -0.742 -6.535 0.254) 6.582 ======================= Grid point 141 (49/52) ======================= q-point: (-0.29 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 6.251 0.570 14.694) 15.979 1.311 ( -9.109 0.747 15.730) 18.192 1.377 ( -17.538 -0.616 14.770) 22.937 1.749 ( 2.843 -1.282 -4.007) 5.078 1.882 ( 0.818 4.725 10.411) 11.463 1.970 ( -8.561 -3.656 7.685) 12.071 2.329 ( 3.187 -0.099 14.084) 14.441 2.636 ( -0.272 0.103 -4.115) 4.125 2.901 ( 4.413 0.470 7.844) 9.012 2.970 ( 1.306 -1.553 -8.248) 8.494 3.131 ( 5.410 -2.413 -6.831) 9.042 3.248 ( -5.569 4.683 -12.289) 14.281 3.312 ( 2.339 0.404 9.502) 9.794 3.357 ( -4.083 -1.524 -4.929) 6.579 3.642 ( 7.271 -2.675 -5.648) 9.587 3.694 ( 5.469 3.157 -3.795) 7.367 3.761 ( 2.702 -2.333 0.281) 3.581 3.795 ( 3.821 3.694 -1.864) 5.632 3.898 ( -3.379 -1.149 2.770) 4.518 3.914 ( 0.907 -1.839 -5.453) 5.825 4.033 ( 0.319 -0.055 4.342) 4.354 4.143 ( -1.573 0.603 8.812) 8.972 4.190 ( -8.251 0.213 5.764) 10.068 4.458 ( 5.957 0.685 -5.314) 8.012 4.673 ( 8.137 -3.037 -0.268) 8.690 4.729 ( 1.899 7.461 3.727) 8.553 4.751 ( -1.562 -3.104 -0.463) 3.506 4.793 ( -0.828 0.971 1.431) 1.918 4.828 ( -3.799 -3.897 -1.103) 5.554 4.939 ( -2.499 -3.542 1.049) 4.460 4.967 ( -6.950 4.223 3.044) 8.684 5.225 ( 7.853 3.343 -8.151) 11.801 5.259 ( 6.106 -0.193 3.773) 7.180 5.321 ( -1.602 -2.031 -19.702) 19.871 5.490 ( 7.217 -0.549 -11.232) 13.363 5.633 ( 2.857 -2.026 -1.296) 3.735 5.717 ( -6.474 4.373 -2.018) 8.069 5.781 ( 2.712 -0.508 7.284) 7.789 5.843 ( -3.565 -5.412 3.448) 7.341 5.873 ( -5.729 1.801 2.877) 6.659 5.957 ( -0.525 3.328 -0.562) 3.416 6.043 ( -0.748 -3.982 5.210) 6.600 6.136 ( 6.954 -2.107 0.676) 7.297 6.182 ( -3.374 8.158 -2.127) 9.081 6.292 ( -7.097 -4.282 -1.139) 8.367 6.492 ( 4.456 0.837 0.356) 4.547 6.571 ( -1.009 1.031 -0.800) 1.649 6.589 ( -1.812 -1.068 -6.690) 7.012 6.734 ( 2.053 -4.648 -5.488) 7.479 6.773 ( -0.874 3.937 -1.737) 4.391 6.941 ( 6.450 0.795 1.050) 6.584 7.011 ( -1.128 1.781 -2.039) 2.933 7.066 ( -2.324 -2.049 3.277) 4.510 7.278 ( -2.848 -0.637 9.640) 10.072 7.392 ( 6.563 1.936 0.432) 6.856 7.503 ( -2.515 -4.250 -4.476) 6.665 7.533 ( -4.677 2.588 4.418) 6.935 7.716 ( 3.065 2.058 2.618) 4.526 7.757 ( -1.775 -2.587 2.844) 4.235 8.001 ( -7.682 0.753 8.644) 11.589 8.375 ( 5.777 0.094 14.960) 16.037 8.870 ( 2.018 -0.610 -2.887) 3.575 8.889 ( -0.742 0.590 -2.823) 2.978 9.700 ( 2.882 -0.020 -3.037) 4.187 10.432 ( -2.292 -0.305 2.216) 3.203 10.450 ( -3.771 -0.027 2.341) 4.438 10.604 ( 1.354 0.836 -1.774) 2.384 10.697 ( -0.440 -0.178 4.367) 4.392 10.713 ( -2.843 -0.501 5.776) 6.457 11.277 ( 1.772 0.078 -10.647) 10.794 12.053 ( 2.736 0.134 -11.250) 11.579 12.093 ( -1.321 0.025 -2.557) 2.878 12.508 ( 3.661 -0.188 0.355) 3.683 13.053 ( 0.970 -0.203 -1.191) 1.550 13.150 ( 1.808 0.566 -2.129) 2.850 13.266 ( -13.352 -0.326 -3.378) 13.776 13.536 ( 2.736 0.081 -4.886) 5.601 14.653 ( 1.290 -2.996 -1.276) 3.502 14.658 ( 0.657 3.015 -1.716) 3.531 15.480 ( -3.414 -0.030 7.345) 8.100 15.874 ( 2.150 0.000 4.877) 5.329 18.463 ( 0.207 1.520 -2.021) 2.538 18.472 ( -1.116 -1.478 -2.059) 2.770 21.480 ( 2.079 -0.061 -2.044) 2.916 26.028 ( -0.725 0.038 0.316) 0.792 26.914 ( 1.365 0.856 -5.688) 5.912 26.923 ( 0.055 -0.900 -6.281) 6.345 28.173 ( 0.461 -0.003 -2.014) 2.066 29.821 ( 0.009 -0.000 0.011) 0.014 30.315 ( -0.176 -0.018 9.227) 9.229 30.328 ( -2.115 0.010 9.994) 10.215 30.618 ( -0.921 -0.016 -2.071) 2.266 31.315 ( 1.220 -0.295 0.787) 1.481 31.404 ( 7.387 2.260 -2.586) 8.147 31.473 ( 0.258 -2.758 -1.948) 3.386 31.607 ( -6.909 0.833 4.021) 8.037 ======================= Grid point 148 (50/52) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.000 0.000 17.033) 17.033 1.370 ( -0.000 -0.000 -0.668) 0.668 1.370 ( -0.000 -0.000 -0.668) 0.668 1.628 ( -0.000 -0.000 -12.062) 12.062 2.084 ( 0.000 0.000 10.957) 10.957 2.084 ( 0.000 0.000 10.957) 10.957 2.496 ( 0.000 0.000 1.927) 1.927 2.581 ( -0.000 -0.000 -1.916) 1.916 2.877 ( -0.000 -0.000 -6.418) 6.418 3.018 ( -0.000 -0.000 -6.057) 6.057 3.018 ( -0.000 -0.000 -6.057) 6.057 3.112 ( 0.000 0.000 12.825) 12.825 3.323 ( -0.000 -0.000 -0.357) 0.357 3.444 ( 0.000 0.000 6.084) 6.084 3.590 ( -0.000 -0.000 -8.412) 8.412 3.590 ( -0.000 -0.000 -8.412) 8.412 3.813 ( -0.000 -0.000 -3.629) 3.629 3.836 ( 0.000 0.000 2.563) 2.563 3.836 ( 0.000 0.000 2.563) 2.563 3.872 ( -0.000 -0.000 -2.235) 2.235 4.239 ( 0.000 0.000 6.153) 6.153 4.239 ( 0.000 0.000 6.153) 6.153 4.268 ( 0.000 0.000 19.730) 19.730 4.432 ( -0.000 -0.000 -2.943) 2.943 4.672 ( -0.000 -0.000 -19.157) 19.157 4.731 ( -0.000 -0.000 -2.662) 2.662 4.770 ( -0.000 -0.000 -1.190) 1.190 4.824 ( 0.000 0.000 4.393) 4.393 4.824 ( 0.000 0.000 4.393) 4.393 4.876 ( -0.000 -0.000 -13.730) 13.730 4.894 ( -0.000 -0.000 -3.033) 3.033 4.894 ( -0.000 -0.000 -3.033) 3.033 5.024 ( -0.000 -0.000 -17.934) 17.934 5.372 ( -0.000 -0.000 -0.069) 0.069 5.488 ( -0.000 -0.000 -5.889) 5.889 5.647 ( -0.000 -0.000 -1.122) 1.122 5.647 ( -0.000 -0.000 -1.122) 1.122 5.830 ( 0.000 0.000 6.147) 6.147 5.830 ( 0.000 0.000 6.147) 6.147 5.914 ( -0.000 -0.000 -10.675) 10.675 5.934 ( -0.000 -0.000 -0.980) 0.980 6.128 ( 0.000 0.000 6.057) 6.057 6.128 ( 0.000 0.000 6.057) 6.057 6.309 ( 0.000 0.000 5.178) 5.178 6.309 ( 0.000 0.000 5.178) 5.178 6.469 ( 0.000 0.000 5.297) 5.297 6.535 ( 0.000 0.000 0.226) 0.226 6.647 ( -0.000 -0.000 -6.147) 6.147 6.647 ( -0.000 -0.000 -6.147) 6.147 6.669 ( 0.000 0.000 5.254) 5.254 6.959 ( -0.000 -0.000 -3.050) 3.050 6.959 ( -0.000 -0.000 -3.050) 3.050 7.110 ( 0.000 0.000 2.834) 2.834 7.377 ( -0.000 -0.000 -8.145) 8.145 7.377 ( -0.000 -0.000 -8.145) 8.145 7.415 ( 0.000 0.000 8.754) 8.754 7.629 ( 0.000 0.000 11.269) 11.269 7.768 ( 0.000 0.000 0.220) 0.220 7.768 ( 0.000 0.000 0.220) 0.220 8.171 ( 0.000 0.000 17.868) 17.868 8.691 ( 0.000 0.000 16.703) 16.703 8.834 ( -0.000 -0.000 -3.425) 3.425 8.834 ( -0.000 -0.000 -3.425) 3.425 9.667 ( -0.000 -0.000 -3.516) 3.516 10.480 ( 0.000 0.000 5.725) 5.725 10.480 ( 0.000 0.000 5.725) 5.725 10.555 ( -0.000 -0.000 -4.272) 4.272 10.783 ( 0.000 0.000 5.864) 5.864 10.783 ( 0.000 0.000 5.864) 5.864 11.072 ( -0.000 -0.000 -17.637) 17.637 11.913 ( -0.000 -0.000 -8.000) 8.000 12.047 ( -0.000 -0.000 -1.623) 1.623 12.527 ( -0.000 -0.000 -1.806) 1.806 13.047 ( -0.000 -0.000 -0.153) 0.153 13.125 ( -0.000 -0.000 -2.495) 2.495 13.125 ( -0.000 -0.000 -2.495) 2.495 13.452 ( -0.000 -0.000 -7.511) 7.511 14.622 ( -0.000 -0.000 -3.072) 3.072 14.622 ( -0.000 -0.000 -3.072) 3.072 15.575 ( 0.000 0.000 5.940) 5.940 15.984 ( 0.000 0.000 7.370) 7.370 18.430 ( -0.000 -0.000 -2.325) 2.325 18.430 ( -0.000 -0.000 -2.325) 2.325 21.460 ( -0.000 -0.000 -2.415) 2.415 26.043 ( 0.000 0.000 2.209) 2.209 26.832 ( -0.000 -0.000 -5.623) 5.623 26.832 ( -0.000 -0.000 -5.623) 5.623 28.143 ( -0.000 -0.000 -2.050) 2.050 29.821 ( 0.000 0.000 0.006) 0.006 30.464 ( 0.000 0.000 9.769) 9.769 30.464 ( 0.000 0.000 9.769) 9.769 30.567 ( -0.000 -0.000 -3.945) 3.945 31.341 ( 0.000 0.000 1.425) 1.425 31.439 ( -0.000 -0.000 -2.707) 2.707 31.439 ( -0.000 -0.000 -2.707) 2.707 31.600 ( 0.000 0.000 3.992) 3.992 ======================= Grid point 186 (51/52) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 2.678 0.361 0.000) 2.703 0.735 ( -17.912 6.501 -0.000) 19.055 0.823 ( -27.717 -5.757 -0.000) 28.308 1.767 ( 0.202 3.548 -0.000) 3.553 1.822 ( -7.671 -3.300 -0.000) 8.351 1.907 ( 2.204 0.673 0.000) 2.305 1.974 ( 0.126 -0.789 0.000) 0.799 2.768 ( 0.784 -0.231 0.000) 0.817 2.888 ( -3.349 0.337 -0.000) 3.366 2.971 ( 8.325 0.029 0.000) 8.325 3.141 ( -0.452 0.109 -0.000) 0.465 3.237 ( 9.694 -1.496 0.000) 9.809 3.483 ( 2.157 2.173 -0.000) 3.062 3.549 ( -5.298 -0.791 -0.000) 5.356 3.576 ( 4.135 -0.281 0.000) 4.144 3.781 ( -0.765 -2.093 0.000) 2.229 3.792 ( -1.970 2.261 -0.000) 2.999 3.822 ( 10.777 0.254 0.000) 10.780 3.846 ( 7.910 0.084 0.000) 7.910 4.033 ( -4.023 -1.369 -0.000) 4.250 4.090 ( -6.934 0.204 -0.000) 6.937 4.099 ( -0.018 0.793 -0.000) 0.793 4.124 ( -3.871 -0.897 -0.000) 3.974 4.545 ( 9.899 -4.801 0.000) 11.002 4.595 ( 3.830 7.617 -0.000) 8.526 4.622 ( 7.921 -0.232 0.000) 7.924 4.700 ( -1.785 1.583 -0.000) 2.386 4.749 ( -2.690 -4.638 0.000) 5.362 4.831 ( -8.571 1.300 -0.000) 8.669 4.839 ( -6.721 -2.070 -0.000) 7.032 4.952 ( -4.466 0.736 -0.000) 4.526 5.012 ( 3.509 1.553 0.000) 3.837 5.396 ( 2.212 0.530 0.000) 2.275 5.527 ( 7.008 0.956 0.000) 7.073 5.530 ( 10.843 0.618 0.000) 10.861 5.690 ( 20.129 -3.890 0.000) 20.501 5.731 ( 4.333 -3.314 0.000) 5.455 5.773 ( -1.066 -1.642 0.000) 1.958 5.850 ( -5.710 3.292 -0.000) 6.592 5.900 ( -13.417 -1.472 -0.000) 13.497 5.929 ( -8.839 7.397 -0.000) 11.526 6.152 ( -0.101 1.810 -0.000) 1.812 6.169 ( -1.436 -2.318 0.000) 2.727 6.302 ( 1.133 -0.549 0.000) 1.259 6.430 ( -3.868 -2.203 -0.000) 4.451 6.471 ( 3.892 -0.425 0.000) 3.915 6.578 ( 2.105 1.268 0.000) 2.458 6.601 ( -0.229 -0.872 0.000) 0.901 6.776 ( -3.572 0.754 -0.000) 3.650 6.856 ( 0.804 0.914 -0.000) 1.217 6.873 ( -0.315 -1.284 0.000) 1.322 6.931 ( 4.167 -0.265 0.000) 4.176 7.027 ( 1.943 1.606 0.000) 2.521 7.123 ( -7.018 -1.181 -0.000) 7.117 7.331 ( 0.485 -0.059 0.000) 0.488 7.528 ( 9.567 0.723 0.000) 9.594 7.615 ( 0.671 -2.518 0.000) 2.606 7.655 ( -0.064 0.717 -0.000) 0.720 7.680 ( -3.405 -0.655 -0.000) 3.467 7.880 ( -14.524 1.364 -0.000) 14.588 8.073 ( -4.307 0.447 -0.000) 4.330 8.920 ( 2.180 -0.954 0.000) 2.380 8.942 ( -1.137 0.956 -0.000) 1.485 9.749 ( 4.219 -0.011 0.000) 4.219 10.431 ( -4.712 -1.090 -0.000) 4.836 10.441 ( -6.198 1.123 -0.000) 6.299 10.547 ( 4.362 1.739 0.000) 4.696 10.588 ( -1.104 -1.968 0.000) 2.257 10.696 ( 0.039 -0.031 0.000) 0.050 11.418 ( 0.976 0.073 0.000) 0.979 12.153 ( 0.116 -0.011 0.000) 0.117 12.284 ( 4.172 0.446 0.000) 4.195 12.486 ( 3.253 -0.407 0.000) 3.278 13.096 ( 3.331 -0.950 0.000) 3.464 13.187 ( 2.216 1.262 0.000) 2.550 13.341 ( -16.543 -0.209 -0.000) 16.545 13.613 ( 5.609 0.028 0.000) 5.609 14.659 ( 4.292 -2.111 0.000) 4.783 14.684 ( 1.278 2.123 -0.000) 2.478 15.318 ( -9.378 -0.039 -0.000) 9.378 15.803 ( 3.034 -0.008 0.000) 3.034 18.498 ( 0.363 1.333 -0.000) 1.382 18.510 ( -1.463 -1.239 -0.000) 1.917 21.516 ( 2.080 -0.127 0.000) 2.083 26.033 ( -1.069 0.079 -0.000) 1.072 27.023 ( 2.293 1.222 0.000) 2.598 27.047 ( -1.225 -1.315 0.000) 1.797 28.211 ( 0.765 -0.012 0.000) 0.765 29.820 ( 0.009 0.000 0.000) 0.009 30.140 ( 0.473 0.278 0.000) 0.548 30.149 ( -0.884 -0.287 -0.000) 0.929 30.642 ( -1.659 0.011 -0.000) 1.659 31.304 ( 1.400 0.096 0.000) 1.403 31.441 ( 4.381 -0.002 0.000) 4.381 31.501 ( 0.346 -0.711 0.000) 0.791 31.541 ( -5.085 0.658 -0.000) 5.128 ======================= Grid point 194 (52/52) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 0.000 8.812) 8.812 0.864 ( 0.000 0.000 27.076) 27.076 0.864 ( 0.000 0.000 27.076) 27.076 1.788 ( 0.000 0.000 3.046) 3.046 1.788 ( 0.000 0.000 3.046) 3.046 1.888 ( -0.000 -0.000 -3.863) 3.863 2.104 ( 0.000 0.000 14.395) 14.395 2.755 ( -0.000 -0.000 -9.492) 9.492 2.797 ( 0.000 0.000 4.890) 4.890 3.091 ( -0.000 -0.000 -5.694) 5.694 3.158 ( 0.000 0.000 11.017) 11.017 3.321 ( 0.000 0.000 0.368) 0.368 3.410 ( -0.000 -0.000 -10.857) 10.857 3.410 ( -0.000 -0.000 -10.857) 10.857 3.682 ( 0.000 0.000 8.595) 8.595 3.765 ( -0.000 -0.000 -1.818) 1.818 3.765 ( -0.000 -0.000 -1.818) 1.818 3.915 ( -0.000 -0.000 -4.262) 4.262 3.915 ( -0.000 -0.000 -4.262) 4.262 3.968 ( 0.000 0.000 1.052) 1.052 3.974 ( -0.000 -0.000 -2.875) 2.875 4.071 ( -0.000 -0.000 -0.156) 0.156 4.071 ( -0.000 -0.000 -0.156) 0.156 4.620 ( -0.000 -0.000 -7.394) 7.394 4.666 ( 0.000 0.000 3.622) 3.622 4.666 ( 0.000 0.000 3.622) 3.622 4.753 ( -0.000 -0.000 -0.682) 0.682 4.786 ( 0.000 0.000 0.049) 0.049 4.791 ( 0.000 0.000 10.083) 10.083 4.791 ( 0.000 0.000 10.083) 10.083 4.863 ( -0.000 -0.000 -4.047) 4.047 5.149 ( 0.000 0.000 10.130) 10.130 5.428 ( -0.000 -0.000 -1.996) 1.996 5.570 ( -0.000 -0.000 -5.731) 5.731 5.656 ( 0.000 0.000 4.730) 4.730 5.680 ( -0.000 -0.000 -5.347) 5.347 5.680 ( -0.000 -0.000 -5.347) 5.347 5.786 ( 0.000 0.000 0.548) 0.548 5.786 ( 0.000 0.000 0.548) 0.548 5.938 ( 0.000 0.000 6.209) 6.209 5.938 ( 0.000 0.000 6.209) 6.209 5.947 ( -0.000 -0.000 -29.582) 29.582 6.176 ( 0.000 0.000 2.486) 2.486 6.176 ( 0.000 0.000 2.486) 2.486 6.337 ( -0.000 -0.000 -11.943) 11.943 6.506 ( 0.000 0.000 0.992) 0.992 6.557 ( -0.000 -0.000 -4.291) 4.291 6.700 ( -0.000 -0.000 -3.828) 3.828 6.814 ( 0.000 0.000 18.071) 18.071 6.834 ( -0.000 -0.000 -4.407) 4.407 6.834 ( -0.000 -0.000 -4.407) 4.407 7.037 ( -0.000 -0.000 -0.873) 0.873 7.037 ( -0.000 -0.000 -0.873) 0.873 7.082 ( 0.000 0.000 9.688) 9.688 7.357 ( 0.000 0.000 3.342) 3.342 7.563 ( -0.000 -0.000 -4.658) 4.658 7.563 ( -0.000 -0.000 -4.658) 4.658 7.700 ( 0.000 0.000 3.306) 3.306 7.700 ( 0.000 0.000 3.306) 3.306 7.803 ( 0.000 0.000 5.995) 5.995 8.160 ( 0.000 0.000 13.986) 13.986 8.921 ( -0.000 -0.000 -1.770) 1.770 8.921 ( -0.000 -0.000 -1.770) 1.770 9.764 ( -0.000 -0.000 -2.000) 2.000 10.396 ( 0.000 0.000 0.204) 0.204 10.396 ( 0.000 0.000 0.204) 0.204 10.615 ( 0.000 0.000 4.085) 4.085 10.615 ( 0.000 0.000 4.085) 4.085 10.673 ( -0.000 -0.000 -2.477) 2.477 11.396 ( -0.000 -0.000 -4.010) 4.010 12.131 ( -0.000 -0.000 -2.671) 2.671 12.243 ( -0.000 -0.000 -8.738) 8.738 12.524 ( 0.000 0.000 1.068) 1.068 13.106 ( -0.000 -0.000 -3.201) 3.201 13.192 ( -0.000 -0.000 -1.389) 1.389 13.192 ( -0.000 -0.000 -1.389) 1.389 13.627 ( -0.000 -0.000 -3.217) 3.217 14.685 ( -0.000 -0.000 -0.980) 0.980 14.685 ( -0.000 -0.000 -0.980) 0.980 15.316 ( 0.000 0.000 7.850) 7.850 15.840 ( 0.000 0.000 2.030) 2.030 18.490 ( -0.000 -0.000 -1.239) 1.239 18.490 ( -0.000 -0.000 -1.239) 1.239 21.521 ( -0.000 -0.000 -1.224) 1.224 26.023 ( -0.000 -0.000 -0.278) 0.278 27.005 ( -0.000 -0.000 -4.147) 4.147 27.005 ( -0.000 -0.000 -4.147) 4.147 28.205 ( -0.000 -0.000 -1.434) 1.434 29.821 ( 0.000 0.000 0.008) 0.008 30.192 ( 0.000 0.000 6.045) 6.045 30.192 ( 0.000 0.000 6.045) 6.045 30.627 ( -0.000 -0.000 -0.446) 0.446 31.317 ( 0.000 0.000 0.207) 0.207 31.490 ( 0.000 0.000 2.365) 2.365 31.496 ( -0.000 -0.000 -0.961) 0.961 31.496 ( -0.000 -0.000 -0.961) 0.961 =================== 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 3/32928 10.0 27.126 27.126 32.312 0.000 -0.000 0.000 3/32928 20.0 13.683 13.683 19.307 0.000 -0.000 0.000 3/32928 30.0 7.941 7.941 10.798 0.000 -0.000 0.000 3/32928 40.0 5.307 5.307 6.938 0.000 -0.000 0.000 3/32928 50.0 3.898 3.898 4.940 0.000 -0.000 0.000 3/32928 60.0 3.058 3.058 3.786 0.000 -0.000 0.000 3/32928 70.0 2.514 2.514 3.058 0.000 -0.000 0.000 3/32928 80.0 2.138 2.138 2.566 0.000 -0.000 0.000 3/32928 90.0 1.864 1.864 2.215 0.000 -0.000 0.000 3/32928 100.0 1.656 1.656 1.953 0.000 0.000 0.000 3/32928 110.0 1.492 1.492 1.749 0.000 0.000 0.000 3/32928 120.0 1.361 1.361 1.587 0.000 0.000 0.000 3/32928 130.0 1.252 1.252 1.455 0.000 0.000 0.000 3/32928 140.0 1.161 1.161 1.345 0.000 0.000 0.000 3/32928 150.0 1.083 1.083 1.251 0.000 0.000 0.000 3/32928 160.0 1.015 1.015 1.171 0.000 0.000 0.000 3/32928 170.0 0.956 0.956 1.101 0.000 0.000 0.000 3/32928 180.0 0.904 0.904 1.040 0.000 0.000 0.000 3/32928 190.0 0.858 0.858 0.986 0.000 0.000 0.000 3/32928 200.0 0.817 0.817 0.938 0.000 0.000 0.000 3/32928 210.0 0.779 0.779 0.895 0.000 0.000 0.000 3/32928 220.0 0.745 0.745 0.856 0.000 0.000 0.000 3/32928 230.0 0.715 0.715 0.820 0.000 0.000 0.000 3/32928 240.0 0.686 0.686 0.788 0.000 0.000 0.000 3/32928 250.0 0.660 0.660 0.758 0.000 0.000 0.000 3/32928 260.0 0.636 0.636 0.731 0.000 0.000 0.000 3/32928 270.0 0.614 0.614 0.706 0.000 0.000 0.000 3/32928 280.0 0.593 0.593 0.683 0.000 0.000 0.000 3/32928 290.0 0.574 0.574 0.661 0.000 0.000 0.000 3/32928 300.0 0.556 0.556 0.641 0.000 0.000 0.000 3/32928 310.0 0.539 0.539 0.622 0.000 0.000 0.000 3/32928 320.0 0.524 0.524 0.604 0.000 0.000 0.000 3/32928 330.0 0.509 0.509 0.588 0.000 0.000 0.000 3/32928 340.0 0.495 0.495 0.572 0.000 0.000 0.000 3/32928 350.0 0.482 0.482 0.557 0.000 0.000 0.000 3/32928 360.0 0.469 0.469 0.543 0.000 0.000 0.000 3/32928 370.0 0.457 0.457 0.530 0.000 0.000 0.000 3/32928 380.0 0.446 0.446 0.518 0.000 0.000 0.000 3/32928 390.0 0.435 0.435 0.506 0.000 0.000 0.000 3/32928 400.0 0.425 0.425 0.494 0.000 0.000 0.000 3/32928 410.0 0.416 0.416 0.484 0.000 0.000 0.000 3/32928 420.0 0.406 0.406 0.473 0.000 0.000 0.000 3/32928 430.0 0.398 0.398 0.463 0.000 0.000 0.000 3/32928 440.0 0.389 0.389 0.454 0.000 0.000 0.000 3/32928 450.0 0.381 0.381 0.445 0.000 0.000 0.000 3/32928 460.0 0.373 0.373 0.436 0.000 0.000 0.000 3/32928 470.0 0.366 0.366 0.428 0.000 0.000 0.000 3/32928 480.0 0.359 0.359 0.420 0.000 0.000 0.000 3/32928 490.0 0.352 0.352 0.412 0.000 0.000 0.000 3/32928 500.0 0.345 0.345 0.405 0.000 0.000 0.000 3/32928 510.0 0.339 0.339 0.398 0.000 0.000 0.000 3/32928 520.0 0.333 0.333 0.391 0.000 0.000 0.000 3/32928 530.0 0.327 0.327 0.384 0.000 0.000 0.000 3/32928 540.0 0.321 0.321 0.378 0.000 0.000 0.000 3/32928 550.0 0.316 0.316 0.372 0.000 0.000 0.000 3/32928 560.0 0.310 0.310 0.366 0.000 0.000 0.000 3/32928 570.0 0.305 0.305 0.360 0.000 0.000 0.000 3/32928 580.0 0.300 0.300 0.354 0.000 0.000 0.000 3/32928 590.0 0.296 0.296 0.349 0.000 0.000 0.000 3/32928 600.0 0.291 0.291 0.344 0.000 0.000 0.000 3/32928 610.0 0.286 0.286 0.338 0.000 0.000 0.000 3/32928 620.0 0.282 0.282 0.333 0.000 0.000 0.000 3/32928 630.0 0.278 0.278 0.329 0.000 0.000 0.000 3/32928 640.0 0.274 0.274 0.324 0.000 0.000 0.000 3/32928 650.0 0.270 0.270 0.319 0.000 0.000 0.000 3/32928 660.0 0.266 0.266 0.315 0.000 0.000 0.000 3/32928 670.0 0.262 0.262 0.311 0.000 0.000 0.000 3/32928 680.0 0.258 0.258 0.307 0.000 0.000 0.000 3/32928 690.0 0.255 0.255 0.302 0.000 0.000 0.000 3/32928 700.0 0.251 0.251 0.298 0.000 0.000 0.000 3/32928 710.0 0.248 0.248 0.295 0.000 0.000 0.000 3/32928 720.0 0.245 0.245 0.291 0.000 0.000 0.000 3/32928 730.0 0.241 0.241 0.287 0.000 0.000 0.000 3/32928 740.0 0.238 0.238 0.284 0.000 0.000 0.000 3/32928 750.0 0.235 0.235 0.280 0.000 0.000 0.000 3/32928 760.0 0.232 0.232 0.277 0.000 0.000 0.000 3/32928 770.0 0.229 0.229 0.273 0.000 0.000 0.000 3/32928 780.0 0.227 0.227 0.270 0.000 0.000 0.000 3/32928 790.0 0.224 0.224 0.267 0.000 0.000 0.000 3/32928 800.0 0.221 0.221 0.264 0.000 0.000 0.000 3/32928 810.0 0.219 0.219 0.261 0.000 0.000 0.000 3/32928 820.0 0.216 0.216 0.258 0.000 0.000 0.000 3/32928 830.0 0.214 0.214 0.255 0.000 0.000 0.000 3/32928 840.0 0.211 0.211 0.252 0.000 0.000 0.000 3/32928 850.0 0.209 0.209 0.249 0.000 0.000 0.000 3/32928 860.0 0.206 0.206 0.247 0.000 0.000 0.000 3/32928 870.0 0.204 0.204 0.244 0.000 0.000 0.000 3/32928 880.0 0.202 0.202 0.241 0.000 0.000 0.000 3/32928 890.0 0.200 0.200 0.239 0.000 0.000 0.000 3/32928 900.0 0.198 0.198 0.236 0.000 0.000 0.000 3/32928 910.0 0.195 0.195 0.234 0.000 0.000 0.000 3/32928 920.0 0.193 0.193 0.232 0.000 0.000 0.000 3/32928 930.0 0.191 0.191 0.229 0.000 0.000 0.000 3/32928 940.0 0.189 0.189 0.227 0.000 0.000 0.000 3/32928 950.0 0.187 0.187 0.225 0.000 0.000 0.000 3/32928 960.0 0.186 0.186 0.222 0.000 0.000 0.000 3/32928 970.0 0.184 0.184 0.220 0.000 0.000 0.000 3/32928 980.0 0.182 0.182 0.218 0.000 0.000 0.000 3/32928 990.0 0.180 0.180 0.216 0.000 0.000 0.000 3/32928 1000.0 0.178 0.178 0.214 0.000 0.000 0.000 3/32928 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:38:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|