----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:48:18]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.008182289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.925677570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.129209809999999 Atomic positions (fractional): *1 Ba 0.24200356665451 0.25000000000000 0.66302453313710 137.327 2 Ba 0.25799643334549 0.75000000000000 0.16302453313710 137.327 3 Ba 0.74200356665451 0.25000000000000 0.83697546686290 137.327 4 Ba 0.75799643334549 0.75000000000000 0.33697546686290 137.327 *5 Lu 0.56620026218859 0.25000000000000 0.60793467939900 174.967 6 Lu 0.93379973781141 0.75000000000000 0.10793467939900 174.967 7 Lu 0.06620026218859 0.25000000000000 0.89206532060100 174.967 8 Lu 0.43379973781141 0.75000000000000 0.39206532060100 174.967 *9 Lu 0.57796102852695 0.25000000000000 0.10089842334022 174.967 10 Lu 0.92203897147305 0.75000000000000 0.60089842334022 174.967 11 Lu 0.07796102852695 0.25000000000000 0.39910157665978 174.967 12 Lu 0.42203897147305 0.75000000000000 0.89910157665978 174.967 *13 S 0.47728882717434 0.25000000000000 0.78286294983773 32.065 14 S 0.02271117282566 0.75000000000000 0.28286294983773 32.065 15 S 0.97728882717434 0.25000000000000 0.71713705016227 32.065 16 S 0.52271117282566 0.75000000000000 0.21713705016227 32.065 *17 S 0.87724010379799 0.25000000000000 0.47739928270049 32.065 18 S 0.62275989620201 0.75000000000000 0.97739928270049 32.065 19 S 0.37724010379799 0.25000000000000 0.02260071729951 32.065 20 S 0.12275989620201 0.75000000000000 0.52260071729951 32.065 *21 S 0.79266605381890 0.25000000000000 0.15797702550869 32.065 22 S 0.70733394618110 0.75000000000000 0.65797702550869 32.065 23 S 0.29266605381890 0.25000000000000 0.34202297449131 32.065 24 S 0.20733394618110 0.75000000000000 0.84202297449131 32.065 *25 S 0.58034153579619 0.25000000000000 0.42309814981206 32.065 26 S 0.91965846420381 0.75000000000000 0.92309814981206 32.065 27 S 0.08034153579619 0.25000000000000 0.07690185018794 32.065 28 S 0.41965846420381 0.75000000000000 0.57690185018794 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.008182289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.925677570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.129209809999999 Atomic positions (fractional): *1 Ba 0.24200356665451 0.25000000000000 0.66302453313710 137.327 > 1 2 Ba 0.25799643334549 0.75000000000000 0.16302453313710 137.327 > 2 3 Ba 0.74200356665451 0.25000000000000 0.83697546686290 137.327 > 3 4 Ba 0.75799643334549 0.75000000000000 0.33697546686290 137.327 > 4 *5 Lu 0.56620026218859 0.25000000000000 0.60793467939900 174.967 > 5 6 Lu 0.93379973781141 0.75000000000000 0.10793467939900 174.967 > 6 7 Lu 0.06620026218859 0.25000000000000 0.89206532060100 174.967 > 7 8 Lu 0.43379973781141 0.75000000000000 0.39206532060100 174.967 > 8 *9 Lu 0.57796102852695 0.25000000000000 0.10089842334022 174.967 > 9 10 Lu 0.92203897147305 0.75000000000000 0.60089842334022 174.967 > 10 11 Lu 0.07796102852695 0.25000000000000 0.39910157665978 174.967 > 11 12 Lu 0.42203897147305 0.75000000000000 0.89910157665978 174.967 > 12 *13 S 0.47728882717434 0.25000000000000 0.78286294983773 32.065 > 13 14 S 0.02271117282566 0.75000000000000 0.28286294983773 32.065 > 14 15 S 0.97728882717434 0.25000000000000 0.71713705016227 32.065 > 15 16 S 0.52271117282566 0.75000000000000 0.21713705016227 32.065 > 16 *17 S 0.87724010379799 0.25000000000000 0.47739928270049 32.065 > 17 18 S 0.62275989620201 0.75000000000000 0.97739928270049 32.065 > 18 19 S 0.37724010379799 0.25000000000000 0.02260071729951 32.065 > 19 20 S 0.12275989620201 0.75000000000000 0.52260071729951 32.065 > 20 *21 S 0.79266605381890 0.25000000000000 0.15797702550869 32.065 > 21 22 S 0.70733394618110 0.75000000000000 0.65797702550869 32.065 > 22 23 S 0.29266605381890 0.25000000000000 0.34202297449131 32.065 > 23 24 S 0.20733394618110 0.75000000000000 0.84202297449131 32.065 > 24 *25 S 0.58034153579619 0.25000000000000 0.42309814981206 32.065 > 25 26 S 0.91965846420381 0.75000000000000 0.92309814981206 32.065 > 26 27 S 0.08034153579619 0.25000000000000 0.07690185018794 32.065 > 27 28 S 0.41965846420381 0.75000000000000 0.57690185018794 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.008182289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.702710280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.129209809999999 Atomic positions (fractional): *1 Ba 0.24200356665451 0.06250000000000 0.66302453313710 137.327 > 1 2 Ba 0.24200356665451 0.31250000000000 0.66302453313710 137.327 > 1 3 Ba 0.24200356665451 0.56250000000000 0.66302453313710 137.327 > 1 4 Ba 0.24200356665451 0.81250000000000 0.66302453313710 137.327 > 1 5 Ba 0.25799643334549 0.18750000000000 0.16302453313710 137.327 > 2 6 Ba 0.25799643334549 0.43750000000000 0.16302453313710 137.327 > 2 7 Ba 0.25799643334549 0.68750000000000 0.16302453313710 137.327 > 2 8 Ba 0.25799643334549 0.93750000000000 0.16302453313710 137.327 > 2 9 Ba 0.74200356665451 0.06250000000000 0.83697546686290 137.327 > 3 10 Ba 0.74200356665451 0.31250000000000 0.83697546686290 137.327 > 3 11 Ba 0.74200356665451 0.56250000000000 0.83697546686290 137.327 > 3 12 Ba 0.74200356665451 0.81250000000000 0.83697546686290 137.327 > 3 13 Ba 0.75799643334549 0.18750000000000 0.33697546686290 137.327 > 4 14 Ba 0.75799643334549 0.43750000000000 0.33697546686290 137.327 > 4 15 Ba 0.75799643334549 0.68750000000000 0.33697546686290 137.327 > 4 16 Ba 0.75799643334549 0.93750000000000 0.33697546686290 137.327 > 4 *17 Lu 0.56620026218859 0.06250000000000 0.60793467939900 174.967 > 5 18 Lu 0.56620026218859 0.31250000000000 0.60793467939900 174.967 > 5 19 Lu 0.56620026218859 0.56250000000000 0.60793467939900 174.967 > 5 20 Lu 0.56620026218859 0.81250000000000 0.60793467939900 174.967 > 5 21 Lu 0.93379973781141 0.18750000000000 0.10793467939900 174.967 > 6 22 Lu 0.93379973781141 0.43750000000000 0.10793467939900 174.967 > 6 23 Lu 0.93379973781141 0.68750000000000 0.10793467939900 174.967 > 6 24 Lu 0.93379973781141 0.93750000000000 0.10793467939900 174.967 > 6 25 Lu 0.06620026218859 0.06250000000000 0.89206532060100 174.967 > 7 26 Lu 0.06620026218859 0.31250000000000 0.89206532060100 174.967 > 7 27 Lu 0.06620026218859 0.56250000000000 0.89206532060100 174.967 > 7 28 Lu 0.06620026218859 0.81250000000000 0.89206532060100 174.967 > 7 29 Lu 0.43379973781141 0.18750000000000 0.39206532060100 174.967 > 8 30 Lu 0.43379973781141 0.43750000000000 0.39206532060100 174.967 > 8 31 Lu 0.43379973781141 0.68750000000000 0.39206532060100 174.967 > 8 32 Lu 0.43379973781141 0.93750000000000 0.39206532060100 174.967 > 8 *33 Lu 0.57796102852695 0.06250000000000 0.10089842334022 174.967 > 9 34 Lu 0.57796102852695 0.31250000000000 0.10089842334022 174.967 > 9 35 Lu 0.57796102852695 0.56250000000000 0.10089842334022 174.967 > 9 36 Lu 0.57796102852695 0.81250000000000 0.10089842334022 174.967 > 9 37 Lu 0.92203897147305 0.18750000000000 0.60089842334022 174.967 > 10 38 Lu 0.92203897147305 0.43750000000000 0.60089842334022 174.967 > 10 39 Lu 0.92203897147305 0.68750000000000 0.60089842334022 174.967 > 10 40 Lu 0.92203897147305 0.93750000000000 0.60089842334022 174.967 > 10 41 Lu 0.07796102852695 0.06250000000000 0.39910157665978 174.967 > 11 42 Lu 0.07796102852695 0.31250000000000 0.39910157665978 174.967 > 11 43 Lu 0.07796102852695 0.56250000000000 0.39910157665978 174.967 > 11 44 Lu 0.07796102852695 0.81250000000000 0.39910157665978 174.967 > 11 45 Lu 0.42203897147305 0.18750000000000 0.89910157665978 174.967 > 12 46 Lu 0.42203897147305 0.43750000000000 0.89910157665978 174.967 > 12 47 Lu 0.42203897147305 0.68750000000000 0.89910157665978 174.967 > 12 48 Lu 0.42203897147305 0.93750000000000 0.89910157665978 174.967 > 12 *49 S 0.47728882717434 0.06250000000000 0.78286294983773 32.065 > 13 50 S 0.47728882717434 0.31250000000000 0.78286294983773 32.065 > 13 51 S 0.47728882717434 0.56250000000000 0.78286294983773 32.065 > 13 52 S 0.47728882717434 0.81250000000000 0.78286294983773 32.065 > 13 53 S 0.02271117282566 0.18750000000000 0.28286294983773 32.065 > 14 54 S 0.02271117282566 0.43750000000000 0.28286294983773 32.065 > 14 55 S 0.02271117282566 0.68750000000000 0.28286294983773 32.065 > 14 56 S 0.02271117282566 0.93750000000000 0.28286294983773 32.065 > 14 57 S 0.97728882717434 0.06250000000000 0.71713705016227 32.065 > 15 58 S 0.97728882717434 0.31250000000000 0.71713705016227 32.065 > 15 59 S 0.97728882717434 0.56250000000000 0.71713705016227 32.065 > 15 60 S 0.97728882717434 0.81250000000000 0.71713705016227 32.065 > 15 61 S 0.52271117282566 0.18750000000000 0.21713705016227 32.065 > 16 62 S 0.52271117282566 0.43750000000000 0.21713705016227 32.065 > 16 63 S 0.52271117282566 0.68750000000000 0.21713705016227 32.065 > 16 64 S 0.52271117282566 0.93750000000000 0.21713705016227 32.065 > 16 *65 S 0.87724010379799 0.06250000000000 0.47739928270049 32.065 > 17 66 S 0.87724010379799 0.31250000000000 0.47739928270049 32.065 > 17 67 S 0.87724010379799 0.56250000000000 0.47739928270049 32.065 > 17 68 S 0.87724010379799 0.81250000000000 0.47739928270049 32.065 > 17 69 S 0.62275989620201 0.18750000000000 0.97739928270049 32.065 > 18 70 S 0.62275989620201 0.43750000000000 0.97739928270049 32.065 > 18 71 S 0.62275989620201 0.68750000000000 0.97739928270049 32.065 > 18 72 S 0.62275989620201 0.93750000000000 0.97739928270049 32.065 > 18 73 S 0.37724010379799 0.06250000000000 0.02260071729951 32.065 > 19 74 S 0.37724010379799 0.31250000000000 0.02260071729951 32.065 > 19 75 S 0.37724010379799 0.56250000000000 0.02260071729951 32.065 > 19 76 S 0.37724010379799 0.81250000000000 0.02260071729951 32.065 > 19 77 S 0.12275989620201 0.18750000000000 0.52260071729951 32.065 > 20 78 S 0.12275989620201 0.43750000000000 0.52260071729951 32.065 > 20 79 S 0.12275989620201 0.68750000000000 0.52260071729951 32.065 > 20 80 S 0.12275989620201 0.93750000000000 0.52260071729951 32.065 > 20 *81 S 0.79266605381890 0.06250000000000 0.15797702550869 32.065 > 21 82 S 0.79266605381890 0.31250000000000 0.15797702550869 32.065 > 21 83 S 0.79266605381890 0.56250000000000 0.15797702550869 32.065 > 21 84 S 0.79266605381890 0.81250000000000 0.15797702550869 32.065 > 21 85 S 0.70733394618110 0.18750000000000 0.65797702550869 32.065 > 22 86 S 0.70733394618110 0.43750000000000 0.65797702550869 32.065 > 22 87 S 0.70733394618110 0.68750000000000 0.65797702550869 32.065 > 22 88 S 0.70733394618110 0.93750000000000 0.65797702550869 32.065 > 22 89 S 0.29266605381890 0.06250000000000 0.34202297449131 32.065 > 23 90 S 0.29266605381890 0.31250000000000 0.34202297449131 32.065 > 23 91 S 0.29266605381890 0.56250000000000 0.34202297449131 32.065 > 23 92 S 0.29266605381890 0.81250000000000 0.34202297449131 32.065 > 23 93 S 0.20733394618110 0.18750000000000 0.84202297449131 32.065 > 24 94 S 0.20733394618110 0.43750000000000 0.84202297449131 32.065 > 24 95 S 0.20733394618110 0.68750000000000 0.84202297449131 32.065 > 24 96 S 0.20733394618110 0.93750000000000 0.84202297449131 32.065 > 24 *97 S 0.58034153579619 0.06250000000000 0.42309814981206 32.065 > 25 98 S 0.58034153579619 0.31250000000000 0.42309814981206 32.065 > 25 99 S 0.58034153579619 0.56250000000000 0.42309814981206 32.065 > 25 100 S 0.58034153579619 0.81250000000000 0.42309814981206 32.065 > 25 101 S 0.91965846420381 0.18750000000000 0.92309814981206 32.065 > 26 102 S 0.91965846420381 0.43750000000000 0.92309814981206 32.065 > 26 103 S 0.91965846420381 0.68750000000000 0.92309814981206 32.065 > 26 104 S 0.91965846420381 0.93750000000000 0.92309814981206 32.065 > 26 105 S 0.08034153579619 0.06250000000000 0.07690185018794 32.065 > 27 106 S 0.08034153579619 0.31250000000000 0.07690185018794 32.065 > 27 107 S 0.08034153579619 0.56250000000000 0.07690185018794 32.065 > 27 108 S 0.08034153579619 0.81250000000000 0.07690185018794 32.065 > 27 109 S 0.41965846420381 0.18750000000000 0.57690185018794 32.065 > 28 110 S 0.41965846420381 0.43750000000000 0.57690185018794 32.065 > 28 111 S 0.41965846420381 0.68750000000000 0.57690185018794 32.065 > 28 112 S 0.41965846420381 0.93750000000000 0.57690185018794 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1156005 0.0000000 0.0000000 0.0000000 6.7032987 0.0000000 0.0000000 0.0000000 6.3738081 -------------------------- Born effective charges -------------------------- 1 Ba 3.0020608 0.0000000 0.0397635 0.0000000 2.4676028 0.0000000 0.1560067 0.0000000 2.7867564 2 Ba 3.0020608 0.0000000 -0.0397635 0.0000000 2.4676028 0.0000000 -0.1560067 0.0000000 2.7867564 3 Ba 3.0020608 0.0000000 -0.0397635 0.0000000 2.4676028 0.0000000 -0.1560067 0.0000000 2.7867564 4 Ba 3.0020608 0.0000000 0.0397635 0.0000000 2.4676028 0.0000000 0.1560067 0.0000000 2.7867564 5 Lu 3.2879811 0.0000000 0.2416829 0.0000000 4.3184334 0.0000000 0.1532636 0.0000000 4.1058810 6 Lu 3.2879811 0.0000000 -0.2416829 0.0000000 4.3184334 0.0000000 -0.1532636 0.0000000 4.1058810 7 Lu 3.2879811 0.0000000 -0.2416829 0.0000000 4.3184334 0.0000000 -0.1532636 0.0000000 4.1058810 8 Lu 3.2879811 0.0000000 0.2416829 0.0000000 4.3184334 0.0000000 0.1532636 0.0000000 4.1058810 9 Lu 3.4119456 0.0000000 0.3814280 0.0000000 4.4031581 0.0000000 0.2717644 0.0000000 3.5181943 10 Lu 3.4119456 0.0000000 -0.3814280 0.0000000 4.4031581 0.0000000 -0.2717644 0.0000000 3.5181943 11 Lu 3.4119456 0.0000000 -0.3814280 0.0000000 4.4031581 0.0000000 -0.2717644 0.0000000 3.5181943 12 Lu 3.4119456 0.0000000 0.3814280 0.0000000 4.4031581 0.0000000 0.2717644 0.0000000 3.5181943 13 S -2.0693066 0.0000000 0.4256046 0.0000000 -2.5623516 0.0000000 0.5270999 0.0000000 -3.2396157 14 S -2.0693066 0.0000000 -0.4256046 0.0000000 -2.5623516 0.0000000 -0.5270999 0.0000000 -3.2396157 15 S -2.0693066 0.0000000 -0.4256046 0.0000000 -2.5623516 0.0000000 -0.5270999 0.0000000 -3.2396157 16 S -2.0693066 0.0000000 0.4256046 0.0000000 -2.5623516 0.0000000 0.5270999 0.0000000 -3.2396157 17 S -2.2131820 0.0000000 -0.0914807 0.0000000 -2.8681094 0.0000000 -0.0927807 0.0000000 -2.6601373 18 S -2.2131820 0.0000000 0.0914807 0.0000000 -2.8681094 0.0000000 0.0927807 0.0000000 -2.6601373 19 S -2.2131820 0.0000000 0.0914807 0.0000000 -2.8681094 0.0000000 0.0927807 0.0000000 -2.6601373 20 S -2.2131820 0.0000000 -0.0914807 0.0000000 -2.8681094 0.0000000 -0.0927807 0.0000000 -2.6601373 21 S -3.0533943 0.0000000 0.1323307 0.0000000 -2.9190543 0.0000000 0.1056775 0.0000000 -2.0502945 22 S -3.0533943 0.0000000 -0.1323307 0.0000000 -2.9190543 0.0000000 -0.1056775 0.0000000 -2.0502945 23 S -3.0533943 0.0000000 -0.1323307 0.0000000 -2.9190543 0.0000000 -0.1056775 0.0000000 -2.0502945 24 S -3.0533943 0.0000000 0.1323307 0.0000000 -2.9190543 0.0000000 0.1056775 0.0000000 -2.0502945 25 S -2.3661046 0.0000000 0.1029767 0.0000000 -2.8396792 0.0000000 -0.0905996 0.0000000 -2.4607841 26 S -2.3661046 0.0000000 -0.1029767 0.0000000 -2.8396792 0.0000000 0.0905996 0.0000000 -2.4607841 27 S -2.3661046 0.0000000 -0.1029767 0.0000000 -2.8396792 0.0000000 0.0905996 0.0000000 -2.4607841 28 S -2.3661046 0.0000000 0.1029767 0.0000000 -2.8396792 0.0000000 -0.0905996 0.0000000 -2.4607841 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.045 Solver_block: 200 / 480 - Time: 3.050 Solver_block: 300 / 480 - Time: 3.045 Solver_block: 400 / 480 - Time: 3.053 Solver_block: 480 / 480 - Time: 2.472 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.715 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:48:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:48:54]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.008182289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.925677570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.129209809999999 Atomic positions (fractional): 1 Ba 0.24200356665451 0.25000000000000 0.66302453313710 137.327 2 Ba 0.25799643334549 0.75000000000000 0.16302453313710 137.327 3 Ba 0.74200356665451 0.25000000000000 0.83697546686290 137.327 4 Ba 0.75799643334549 0.75000000000000 0.33697546686290 137.327 5 Lu 0.56620026218859 0.25000000000000 0.60793467939900 174.967 6 Lu 0.93379973781141 0.75000000000000 0.10793467939900 174.967 7 Lu 0.06620026218859 0.25000000000000 0.89206532060100 174.967 8 Lu 0.43379973781141 0.75000000000000 0.39206532060100 174.967 9 Lu 0.57796102852695 0.25000000000000 0.10089842334022 174.967 10 Lu 0.92203897147305 0.75000000000000 0.60089842334022 174.967 11 Lu 0.07796102852695 0.25000000000000 0.39910157665978 174.967 12 Lu 0.42203897147305 0.75000000000000 0.89910157665978 174.967 13 S 0.47728882717434 0.25000000000000 0.78286294983773 32.065 14 S 0.02271117282566 0.75000000000000 0.28286294983773 32.065 15 S 0.97728882717434 0.25000000000000 0.71713705016227 32.065 16 S 0.52271117282566 0.75000000000000 0.21713705016227 32.065 17 S 0.87724010379799 0.25000000000000 0.47739928270049 32.065 18 S 0.62275989620201 0.75000000000000 0.97739928270049 32.065 19 S 0.37724010379799 0.25000000000000 0.02260071729951 32.065 20 S 0.12275989620201 0.75000000000000 0.52260071729951 32.065 21 S 0.79266605381890 0.25000000000000 0.15797702550869 32.065 22 S 0.70733394618110 0.75000000000000 0.65797702550869 32.065 23 S 0.29266605381890 0.25000000000000 0.34202297449131 32.065 24 S 0.20733394618110 0.75000000000000 0.84202297449131 32.065 25 S 0.58034153579619 0.25000000000000 0.42309814981206 32.065 26 S 0.91965846420381 0.75000000000000 0.92309814981206 32.065 27 S 0.08034153579619 0.25000000000000 0.07690185018794 32.065 28 S 0.41965846420381 0.75000000000000 0.57690185018794 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.008182289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.702710280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.129209809999999 Atomic positions (fractional): 1 Ba 0.24200356665451 0.06250000000000 0.66302453313710 137.327 > 1 2 Ba 0.24200356665451 0.31250000000000 0.66302453313710 137.327 > 1 3 Ba 0.24200356665451 0.56250000000000 0.66302453313710 137.327 > 1 4 Ba 0.24200356665451 0.81250000000000 0.66302453313710 137.327 > 1 5 Ba 0.25799643334549 0.18750000000000 0.16302453313710 137.327 > 5 6 Ba 0.25799643334549 0.43750000000000 0.16302453313710 137.327 > 5 7 Ba 0.25799643334549 0.68750000000000 0.16302453313710 137.327 > 5 8 Ba 0.25799643334549 0.93750000000000 0.16302453313710 137.327 > 5 9 Ba 0.74200356665451 0.06250000000000 0.83697546686290 137.327 > 9 10 Ba 0.74200356665451 0.31250000000000 0.83697546686290 137.327 > 9 11 Ba 0.74200356665451 0.56250000000000 0.83697546686290 137.327 > 9 12 Ba 0.74200356665451 0.81250000000000 0.83697546686290 137.327 > 9 13 Ba 0.75799643334549 0.18750000000000 0.33697546686290 137.327 > 13 14 Ba 0.75799643334549 0.43750000000000 0.33697546686290 137.327 > 13 15 Ba 0.75799643334549 0.68750000000000 0.33697546686290 137.327 > 13 16 Ba 0.75799643334549 0.93750000000000 0.33697546686290 137.327 > 13 17 Lu 0.56620026218859 0.06250000000000 0.60793467939900 174.967 > 17 18 Lu 0.56620026218859 0.31250000000000 0.60793467939900 174.967 > 17 19 Lu 0.56620026218859 0.56250000000000 0.60793467939900 174.967 > 17 20 Lu 0.56620026218859 0.81250000000000 0.60793467939900 174.967 > 17 21 Lu 0.93379973781141 0.18750000000000 0.10793467939900 174.967 > 21 22 Lu 0.93379973781141 0.43750000000000 0.10793467939900 174.967 > 21 23 Lu 0.93379973781141 0.68750000000000 0.10793467939900 174.967 > 21 24 Lu 0.93379973781141 0.93750000000000 0.10793467939900 174.967 > 21 25 Lu 0.06620026218859 0.06250000000000 0.89206532060100 174.967 > 25 26 Lu 0.06620026218859 0.31250000000000 0.89206532060100 174.967 > 25 27 Lu 0.06620026218859 0.56250000000000 0.89206532060100 174.967 > 25 28 Lu 0.06620026218859 0.81250000000000 0.89206532060100 174.967 > 25 29 Lu 0.43379973781141 0.18750000000000 0.39206532060100 174.967 > 29 30 Lu 0.43379973781141 0.43750000000000 0.39206532060100 174.967 > 29 31 Lu 0.43379973781141 0.68750000000000 0.39206532060100 174.967 > 29 32 Lu 0.43379973781141 0.93750000000000 0.39206532060100 174.967 > 29 33 Lu 0.57796102852695 0.06250000000000 0.10089842334022 174.967 > 33 34 Lu 0.57796102852695 0.31250000000000 0.10089842334022 174.967 > 33 35 Lu 0.57796102852695 0.56250000000000 0.10089842334022 174.967 > 33 36 Lu 0.57796102852695 0.81250000000000 0.10089842334022 174.967 > 33 37 Lu 0.92203897147305 0.18750000000000 0.60089842334022 174.967 > 37 38 Lu 0.92203897147305 0.43750000000000 0.60089842334022 174.967 > 37 39 Lu 0.92203897147305 0.68750000000000 0.60089842334022 174.967 > 37 40 Lu 0.92203897147305 0.93750000000000 0.60089842334022 174.967 > 37 41 Lu 0.07796102852695 0.06250000000000 0.39910157665978 174.967 > 41 42 Lu 0.07796102852695 0.31250000000000 0.39910157665978 174.967 > 41 43 Lu 0.07796102852695 0.56250000000000 0.39910157665978 174.967 > 41 44 Lu 0.07796102852695 0.81250000000000 0.39910157665978 174.967 > 41 45 Lu 0.42203897147305 0.18750000000000 0.89910157665978 174.967 > 45 46 Lu 0.42203897147305 0.43750000000000 0.89910157665978 174.967 > 45 47 Lu 0.42203897147305 0.68750000000000 0.89910157665978 174.967 > 45 48 Lu 0.42203897147305 0.93750000000000 0.89910157665978 174.967 > 45 49 S 0.47728882717434 0.06250000000000 0.78286294983773 32.065 > 49 50 S 0.47728882717434 0.31250000000000 0.78286294983773 32.065 > 49 51 S 0.47728882717434 0.56250000000000 0.78286294983773 32.065 > 49 52 S 0.47728882717434 0.81250000000000 0.78286294983773 32.065 > 49 53 S 0.02271117282566 0.18750000000000 0.28286294983773 32.065 > 53 54 S 0.02271117282566 0.43750000000000 0.28286294983773 32.065 > 53 55 S 0.02271117282566 0.68750000000000 0.28286294983773 32.065 > 53 56 S 0.02271117282566 0.93750000000000 0.28286294983773 32.065 > 53 57 S 0.97728882717434 0.06250000000000 0.71713705016227 32.065 > 57 58 S 0.97728882717434 0.31250000000000 0.71713705016227 32.065 > 57 59 S 0.97728882717434 0.56250000000000 0.71713705016227 32.065 > 57 60 S 0.97728882717434 0.81250000000000 0.71713705016227 32.065 > 57 61 S 0.52271117282566 0.18750000000000 0.21713705016227 32.065 > 61 62 S 0.52271117282566 0.43750000000000 0.21713705016227 32.065 > 61 63 S 0.52271117282566 0.68750000000000 0.21713705016227 32.065 > 61 64 S 0.52271117282566 0.93750000000000 0.21713705016227 32.065 > 61 65 S 0.87724010379799 0.06250000000000 0.47739928270049 32.065 > 65 66 S 0.87724010379799 0.31250000000000 0.47739928270049 32.065 > 65 67 S 0.87724010379799 0.56250000000000 0.47739928270049 32.065 > 65 68 S 0.87724010379799 0.81250000000000 0.47739928270049 32.065 > 65 69 S 0.62275989620201 0.18750000000000 0.97739928270049 32.065 > 69 70 S 0.62275989620201 0.43750000000000 0.97739928270049 32.065 > 69 71 S 0.62275989620201 0.68750000000000 0.97739928270049 32.065 > 69 72 S 0.62275989620201 0.93750000000000 0.97739928270049 32.065 > 69 73 S 0.37724010379799 0.06250000000000 0.02260071729951 32.065 > 73 74 S 0.37724010379799 0.31250000000000 0.02260071729951 32.065 > 73 75 S 0.37724010379799 0.56250000000000 0.02260071729951 32.065 > 73 76 S 0.37724010379799 0.81250000000000 0.02260071729951 32.065 > 73 77 S 0.12275989620201 0.18750000000000 0.52260071729951 32.065 > 77 78 S 0.12275989620201 0.43750000000000 0.52260071729951 32.065 > 77 79 S 0.12275989620201 0.68750000000000 0.52260071729951 32.065 > 77 80 S 0.12275989620201 0.93750000000000 0.52260071729951 32.065 > 77 81 S 0.79266605381890 0.06250000000000 0.15797702550869 32.065 > 81 82 S 0.79266605381890 0.31250000000000 0.15797702550869 32.065 > 81 83 S 0.79266605381890 0.56250000000000 0.15797702550869 32.065 > 81 84 S 0.79266605381890 0.81250000000000 0.15797702550869 32.065 > 81 85 S 0.70733394618110 0.18750000000000 0.65797702550869 32.065 > 85 86 S 0.70733394618110 0.43750000000000 0.65797702550869 32.065 > 85 87 S 0.70733394618110 0.68750000000000 0.65797702550869 32.065 > 85 88 S 0.70733394618110 0.93750000000000 0.65797702550869 32.065 > 85 89 S 0.29266605381890 0.06250000000000 0.34202297449131 32.065 > 89 90 S 0.29266605381890 0.31250000000000 0.34202297449131 32.065 > 89 91 S 0.29266605381890 0.56250000000000 0.34202297449131 32.065 > 89 92 S 0.29266605381890 0.81250000000000 0.34202297449131 32.065 > 89 93 S 0.20733394618110 0.18750000000000 0.84202297449131 32.065 > 93 94 S 0.20733394618110 0.43750000000000 0.84202297449131 32.065 > 93 95 S 0.20733394618110 0.68750000000000 0.84202297449131 32.065 > 93 96 S 0.20733394618110 0.93750000000000 0.84202297449131 32.065 > 93 97 S 0.58034153579619 0.06250000000000 0.42309814981206 32.065 > 97 98 S 0.58034153579619 0.31250000000000 0.42309814981206 32.065 > 97 99 S 0.58034153579619 0.56250000000000 0.42309814981206 32.065 > 97 100 S 0.58034153579619 0.81250000000000 0.42309814981206 32.065 > 97 101 S 0.91965846420381 0.18750000000000 0.92309814981206 32.065 > 101 102 S 0.91965846420381 0.43750000000000 0.92309814981206 32.065 > 101 103 S 0.91965846420381 0.68750000000000 0.92309814981206 32.065 > 101 104 S 0.91965846420381 0.93750000000000 0.92309814981206 32.065 > 101 105 S 0.08034153579619 0.06250000000000 0.07690185018794 32.065 > 105 106 S 0.08034153579619 0.31250000000000 0.07690185018794 32.065 > 105 107 S 0.08034153579619 0.56250000000000 0.07690185018794 32.065 > 105 108 S 0.08034153579619 0.81250000000000 0.07690185018794 32.065 > 105 109 S 0.41965846420381 0.18750000000000 0.57690185018794 32.065 > 109 110 S 0.41965846420381 0.43750000000000 0.57690185018794 32.065 > 109 111 S 0.41965846420381 0.68750000000000 0.57690185018794 32.065 > 109 112 S 0.41965846420381 0.93750000000000 0.57690185018794 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1156005 0.0000000 0.0000000 0.0000000 6.7032987 0.0000000 0.0000000 0.0000000 6.3738081 -------------------------- Born effective charges -------------------------- 1 Ba 3.0020608 0.0000000 0.0397635 0.0000000 2.4676028 0.0000000 0.1560067 0.0000000 2.7867564 2 Ba 3.0020608 0.0000000 -0.0397635 0.0000000 2.4676028 0.0000000 -0.1560067 0.0000000 2.7867564 3 Ba 3.0020608 0.0000000 -0.0397635 0.0000000 2.4676028 0.0000000 -0.1560067 0.0000000 2.7867564 4 Ba 3.0020608 0.0000000 0.0397635 0.0000000 2.4676028 0.0000000 0.1560067 0.0000000 2.7867564 5 Lu 3.2879811 0.0000000 0.2416829 0.0000000 4.3184334 0.0000000 0.1532636 0.0000000 4.1058810 6 Lu 3.2879811 0.0000000 -0.2416829 0.0000000 4.3184334 0.0000000 -0.1532636 0.0000000 4.1058810 7 Lu 3.2879811 0.0000000 -0.2416829 0.0000000 4.3184334 0.0000000 -0.1532636 0.0000000 4.1058810 8 Lu 3.2879811 0.0000000 0.2416829 0.0000000 4.3184334 0.0000000 0.1532636 0.0000000 4.1058810 9 Lu 3.4119456 0.0000000 0.3814280 0.0000000 4.4031581 0.0000000 0.2717644 0.0000000 3.5181943 10 Lu 3.4119456 0.0000000 -0.3814280 0.0000000 4.4031581 0.0000000 -0.2717644 0.0000000 3.5181943 11 Lu 3.4119456 0.0000000 -0.3814280 0.0000000 4.4031581 0.0000000 -0.2717644 0.0000000 3.5181943 12 Lu 3.4119456 0.0000000 0.3814280 0.0000000 4.4031581 0.0000000 0.2717644 0.0000000 3.5181943 13 S -2.0693066 0.0000000 0.4256046 0.0000000 -2.5623516 0.0000000 0.5270999 0.0000000 -3.2396157 14 S -2.0693066 0.0000000 -0.4256046 0.0000000 -2.5623516 0.0000000 -0.5270999 0.0000000 -3.2396157 15 S -2.0693066 0.0000000 -0.4256046 0.0000000 -2.5623516 0.0000000 -0.5270999 0.0000000 -3.2396157 16 S -2.0693066 0.0000000 0.4256046 0.0000000 -2.5623516 0.0000000 0.5270999 0.0000000 -3.2396157 17 S -2.2131820 0.0000000 -0.0914807 0.0000000 -2.8681094 0.0000000 -0.0927807 0.0000000 -2.6601373 18 S -2.2131820 0.0000000 0.0914807 0.0000000 -2.8681094 0.0000000 0.0927807 0.0000000 -2.6601373 19 S -2.2131820 0.0000000 0.0914807 0.0000000 -2.8681094 0.0000000 0.0927807 0.0000000 -2.6601373 20 S -2.2131820 0.0000000 -0.0914807 0.0000000 -2.8681094 0.0000000 -0.0927807 0.0000000 -2.6601373 21 S -3.0533943 0.0000000 0.1323307 0.0000000 -2.9190543 0.0000000 0.1056775 0.0000000 -2.0502945 22 S -3.0533943 0.0000000 -0.1323307 0.0000000 -2.9190543 0.0000000 -0.1056775 0.0000000 -2.0502945 23 S -3.0533943 0.0000000 -0.1323307 0.0000000 -2.9190543 0.0000000 -0.1056775 0.0000000 -2.0502945 24 S -3.0533943 0.0000000 0.1323307 0.0000000 -2.9190543 0.0000000 0.1056775 0.0000000 -2.0502945 25 S -2.3661046 0.0000000 0.1029767 0.0000000 -2.8396792 0.0000000 -0.0905996 0.0000000 -2.4607841 26 S -2.3661046 0.0000000 -0.1029767 0.0000000 -2.8396792 0.0000000 0.0905996 0.0000000 -2.4607841 27 S -2.3661046 0.0000000 -0.1029767 0.0000000 -2.8396792 0.0000000 0.0905996 0.0000000 -2.4607841 28 S -2.3661046 0.0000000 0.1029767 0.0000000 -2.8396792 0.0000000 -0.0905996 0.0000000 -2.4607841 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 2026-01-09 04:49:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:49:19]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.008182289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.925677570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.129209809999999 Atomic positions (fractional): 1 Ba 0.24200356665451 0.25000000000000 0.66302453313710 137.327 2 Ba 0.25799643334549 0.75000000000000 0.16302453313710 137.327 3 Ba 0.74200356665451 0.25000000000000 0.83697546686290 137.327 4 Ba 0.75799643334549 0.75000000000000 0.33697546686290 137.327 5 Lu 0.56620026218859 0.25000000000000 0.60793467939900 174.967 6 Lu 0.93379973781141 0.75000000000000 0.10793467939900 174.967 7 Lu 0.06620026218859 0.25000000000000 0.89206532060100 174.967 8 Lu 0.43379973781141 0.75000000000000 0.39206532060100 174.967 9 Lu 0.57796102852695 0.25000000000000 0.10089842334022 174.967 10 Lu 0.92203897147305 0.75000000000000 0.60089842334022 174.967 11 Lu 0.07796102852695 0.25000000000000 0.39910157665978 174.967 12 Lu 0.42203897147305 0.75000000000000 0.89910157665978 174.967 13 S 0.47728882717434 0.25000000000000 0.78286294983773 32.065 14 S 0.02271117282566 0.75000000000000 0.28286294983773 32.065 15 S 0.97728882717434 0.25000000000000 0.71713705016227 32.065 16 S 0.52271117282566 0.75000000000000 0.21713705016227 32.065 17 S 0.87724010379799 0.25000000000000 0.47739928270049 32.065 18 S 0.62275989620201 0.75000000000000 0.97739928270049 32.065 19 S 0.37724010379799 0.25000000000000 0.02260071729951 32.065 20 S 0.12275989620201 0.75000000000000 0.52260071729951 32.065 21 S 0.79266605381890 0.25000000000000 0.15797702550869 32.065 22 S 0.70733394618110 0.75000000000000 0.65797702550869 32.065 23 S 0.29266605381890 0.25000000000000 0.34202297449131 32.065 24 S 0.20733394618110 0.75000000000000 0.84202297449131 32.065 25 S 0.58034153579619 0.25000000000000 0.42309814981206 32.065 26 S 0.91965846420381 0.75000000000000 0.92309814981206 32.065 27 S 0.08034153579619 0.25000000000000 0.07690185018794 32.065 28 S 0.41965846420381 0.75000000000000 0.57690185018794 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.008182289999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.702710280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.129209809999999 Atomic positions (fractional): 1 Ba 0.24200356665451 0.06250000000000 0.66302453313710 137.327 > 1 2 Ba 0.24200356665451 0.31250000000000 0.66302453313710 137.327 > 1 3 Ba 0.24200356665451 0.56250000000000 0.66302453313710 137.327 > 1 4 Ba 0.24200356665451 0.81250000000000 0.66302453313710 137.327 > 1 5 Ba 0.25799643334549 0.18750000000000 0.16302453313710 137.327 > 5 6 Ba 0.25799643334549 0.43750000000000 0.16302453313710 137.327 > 5 7 Ba 0.25799643334549 0.68750000000000 0.16302453313710 137.327 > 5 8 Ba 0.25799643334549 0.93750000000000 0.16302453313710 137.327 > 5 9 Ba 0.74200356665451 0.06250000000000 0.83697546686290 137.327 > 9 10 Ba 0.74200356665451 0.31250000000000 0.83697546686290 137.327 > 9 11 Ba 0.74200356665451 0.56250000000000 0.83697546686290 137.327 > 9 12 Ba 0.74200356665451 0.81250000000000 0.83697546686290 137.327 > 9 13 Ba 0.75799643334549 0.18750000000000 0.33697546686290 137.327 > 13 14 Ba 0.75799643334549 0.43750000000000 0.33697546686290 137.327 > 13 15 Ba 0.75799643334549 0.68750000000000 0.33697546686290 137.327 > 13 16 Ba 0.75799643334549 0.93750000000000 0.33697546686290 137.327 > 13 17 Lu 0.56620026218859 0.06250000000000 0.60793467939900 174.967 > 17 18 Lu 0.56620026218859 0.31250000000000 0.60793467939900 174.967 > 17 19 Lu 0.56620026218859 0.56250000000000 0.60793467939900 174.967 > 17 20 Lu 0.56620026218859 0.81250000000000 0.60793467939900 174.967 > 17 21 Lu 0.93379973781141 0.18750000000000 0.10793467939900 174.967 > 21 22 Lu 0.93379973781141 0.43750000000000 0.10793467939900 174.967 > 21 23 Lu 0.93379973781141 0.68750000000000 0.10793467939900 174.967 > 21 24 Lu 0.93379973781141 0.93750000000000 0.10793467939900 174.967 > 21 25 Lu 0.06620026218859 0.06250000000000 0.89206532060100 174.967 > 25 26 Lu 0.06620026218859 0.31250000000000 0.89206532060100 174.967 > 25 27 Lu 0.06620026218859 0.56250000000000 0.89206532060100 174.967 > 25 28 Lu 0.06620026218859 0.81250000000000 0.89206532060100 174.967 > 25 29 Lu 0.43379973781141 0.18750000000000 0.39206532060100 174.967 > 29 30 Lu 0.43379973781141 0.43750000000000 0.39206532060100 174.967 > 29 31 Lu 0.43379973781141 0.68750000000000 0.39206532060100 174.967 > 29 32 Lu 0.43379973781141 0.93750000000000 0.39206532060100 174.967 > 29 33 Lu 0.57796102852695 0.06250000000000 0.10089842334022 174.967 > 33 34 Lu 0.57796102852695 0.31250000000000 0.10089842334022 174.967 > 33 35 Lu 0.57796102852695 0.56250000000000 0.10089842334022 174.967 > 33 36 Lu 0.57796102852695 0.81250000000000 0.10089842334022 174.967 > 33 37 Lu 0.92203897147305 0.18750000000000 0.60089842334022 174.967 > 37 38 Lu 0.92203897147305 0.43750000000000 0.60089842334022 174.967 > 37 39 Lu 0.92203897147305 0.68750000000000 0.60089842334022 174.967 > 37 40 Lu 0.92203897147305 0.93750000000000 0.60089842334022 174.967 > 37 41 Lu 0.07796102852695 0.06250000000000 0.39910157665978 174.967 > 41 42 Lu 0.07796102852695 0.31250000000000 0.39910157665978 174.967 > 41 43 Lu 0.07796102852695 0.56250000000000 0.39910157665978 174.967 > 41 44 Lu 0.07796102852695 0.81250000000000 0.39910157665978 174.967 > 41 45 Lu 0.42203897147305 0.18750000000000 0.89910157665978 174.967 > 45 46 Lu 0.42203897147305 0.43750000000000 0.89910157665978 174.967 > 45 47 Lu 0.42203897147305 0.68750000000000 0.89910157665978 174.967 > 45 48 Lu 0.42203897147305 0.93750000000000 0.89910157665978 174.967 > 45 49 S 0.47728882717434 0.06250000000000 0.78286294983773 32.065 > 49 50 S 0.47728882717434 0.31250000000000 0.78286294983773 32.065 > 49 51 S 0.47728882717434 0.56250000000000 0.78286294983773 32.065 > 49 52 S 0.47728882717434 0.81250000000000 0.78286294983773 32.065 > 49 53 S 0.02271117282566 0.18750000000000 0.28286294983773 32.065 > 53 54 S 0.02271117282566 0.43750000000000 0.28286294983773 32.065 > 53 55 S 0.02271117282566 0.68750000000000 0.28286294983773 32.065 > 53 56 S 0.02271117282566 0.93750000000000 0.28286294983773 32.065 > 53 57 S 0.97728882717434 0.06250000000000 0.71713705016227 32.065 > 57 58 S 0.97728882717434 0.31250000000000 0.71713705016227 32.065 > 57 59 S 0.97728882717434 0.56250000000000 0.71713705016227 32.065 > 57 60 S 0.97728882717434 0.81250000000000 0.71713705016227 32.065 > 57 61 S 0.52271117282566 0.18750000000000 0.21713705016227 32.065 > 61 62 S 0.52271117282566 0.43750000000000 0.21713705016227 32.065 > 61 63 S 0.52271117282566 0.68750000000000 0.21713705016227 32.065 > 61 64 S 0.52271117282566 0.93750000000000 0.21713705016227 32.065 > 61 65 S 0.87724010379799 0.06250000000000 0.47739928270049 32.065 > 65 66 S 0.87724010379799 0.31250000000000 0.47739928270049 32.065 > 65 67 S 0.87724010379799 0.56250000000000 0.47739928270049 32.065 > 65 68 S 0.87724010379799 0.81250000000000 0.47739928270049 32.065 > 65 69 S 0.62275989620201 0.18750000000000 0.97739928270049 32.065 > 69 70 S 0.62275989620201 0.43750000000000 0.97739928270049 32.065 > 69 71 S 0.62275989620201 0.68750000000000 0.97739928270049 32.065 > 69 72 S 0.62275989620201 0.93750000000000 0.97739928270049 32.065 > 69 73 S 0.37724010379799 0.06250000000000 0.02260071729951 32.065 > 73 74 S 0.37724010379799 0.31250000000000 0.02260071729951 32.065 > 73 75 S 0.37724010379799 0.56250000000000 0.02260071729951 32.065 > 73 76 S 0.37724010379799 0.81250000000000 0.02260071729951 32.065 > 73 77 S 0.12275989620201 0.18750000000000 0.52260071729951 32.065 > 77 78 S 0.12275989620201 0.43750000000000 0.52260071729951 32.065 > 77 79 S 0.12275989620201 0.68750000000000 0.52260071729951 32.065 > 77 80 S 0.12275989620201 0.93750000000000 0.52260071729951 32.065 > 77 81 S 0.79266605381890 0.06250000000000 0.15797702550869 32.065 > 81 82 S 0.79266605381890 0.31250000000000 0.15797702550869 32.065 > 81 83 S 0.79266605381890 0.56250000000000 0.15797702550869 32.065 > 81 84 S 0.79266605381890 0.81250000000000 0.15797702550869 32.065 > 81 85 S 0.70733394618110 0.18750000000000 0.65797702550869 32.065 > 85 86 S 0.70733394618110 0.43750000000000 0.65797702550869 32.065 > 85 87 S 0.70733394618110 0.68750000000000 0.65797702550869 32.065 > 85 88 S 0.70733394618110 0.93750000000000 0.65797702550869 32.065 > 85 89 S 0.29266605381890 0.06250000000000 0.34202297449131 32.065 > 89 90 S 0.29266605381890 0.31250000000000 0.34202297449131 32.065 > 89 91 S 0.29266605381890 0.56250000000000 0.34202297449131 32.065 > 89 92 S 0.29266605381890 0.81250000000000 0.34202297449131 32.065 > 89 93 S 0.20733394618110 0.18750000000000 0.84202297449131 32.065 > 93 94 S 0.20733394618110 0.43750000000000 0.84202297449131 32.065 > 93 95 S 0.20733394618110 0.68750000000000 0.84202297449131 32.065 > 93 96 S 0.20733394618110 0.93750000000000 0.84202297449131 32.065 > 93 97 S 0.58034153579619 0.06250000000000 0.42309814981206 32.065 > 97 98 S 0.58034153579619 0.31250000000000 0.42309814981206 32.065 > 97 99 S 0.58034153579619 0.56250000000000 0.42309814981206 32.065 > 97 100 S 0.58034153579619 0.81250000000000 0.42309814981206 32.065 > 97 101 S 0.91965846420381 0.18750000000000 0.92309814981206 32.065 > 101 102 S 0.91965846420381 0.43750000000000 0.92309814981206 32.065 > 101 103 S 0.91965846420381 0.68750000000000 0.92309814981206 32.065 > 101 104 S 0.91965846420381 0.93750000000000 0.92309814981206 32.065 > 101 105 S 0.08034153579619 0.06250000000000 0.07690185018794 32.065 > 105 106 S 0.08034153579619 0.31250000000000 0.07690185018794 32.065 > 105 107 S 0.08034153579619 0.56250000000000 0.07690185018794 32.065 > 105 108 S 0.08034153579619 0.81250000000000 0.07690185018794 32.065 > 105 109 S 0.41965846420381 0.18750000000000 0.57690185018794 32.065 > 109 110 S 0.41965846420381 0.43750000000000 0.57690185018794 32.065 > 109 111 S 0.41965846420381 0.68750000000000 0.57690185018794 32.065 > 109 112 S 0.41965846420381 0.93750000000000 0.57690185018794 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1156005 0.0000000 0.0000000 0.0000000 6.7032987 0.0000000 0.0000000 0.0000000 6.3738081 -------------------------- Born effective charges -------------------------- 1 Ba 3.0020608 0.0000000 0.0397635 0.0000000 2.4676028 0.0000000 0.1560067 0.0000000 2.7867564 2 Ba 3.0020608 0.0000000 -0.0397635 0.0000000 2.4676028 0.0000000 -0.1560067 0.0000000 2.7867564 3 Ba 3.0020608 0.0000000 -0.0397635 0.0000000 2.4676028 0.0000000 -0.1560067 0.0000000 2.7867564 4 Ba 3.0020608 0.0000000 0.0397635 0.0000000 2.4676028 0.0000000 0.1560067 0.0000000 2.7867564 5 Lu 3.2879811 0.0000000 0.2416829 0.0000000 4.3184334 0.0000000 0.1532636 0.0000000 4.1058810 6 Lu 3.2879811 0.0000000 -0.2416829 0.0000000 4.3184334 0.0000000 -0.1532636 0.0000000 4.1058810 7 Lu 3.2879811 0.0000000 -0.2416829 0.0000000 4.3184334 0.0000000 -0.1532636 0.0000000 4.1058810 8 Lu 3.2879811 0.0000000 0.2416829 0.0000000 4.3184334 0.0000000 0.1532636 0.0000000 4.1058810 9 Lu 3.4119456 0.0000000 0.3814280 0.0000000 4.4031581 0.0000000 0.2717644 0.0000000 3.5181943 10 Lu 3.4119456 0.0000000 -0.3814280 0.0000000 4.4031581 0.0000000 -0.2717644 0.0000000 3.5181943 11 Lu 3.4119456 0.0000000 -0.3814280 0.0000000 4.4031581 0.0000000 -0.2717644 0.0000000 3.5181943 12 Lu 3.4119456 0.0000000 0.3814280 0.0000000 4.4031581 0.0000000 0.2717644 0.0000000 3.5181943 13 S -2.0693066 0.0000000 0.4256046 0.0000000 -2.5623516 0.0000000 0.5270999 0.0000000 -3.2396157 14 S -2.0693066 0.0000000 -0.4256046 0.0000000 -2.5623516 0.0000000 -0.5270999 0.0000000 -3.2396157 15 S -2.0693066 0.0000000 -0.4256046 0.0000000 -2.5623516 0.0000000 -0.5270999 0.0000000 -3.2396157 16 S -2.0693066 0.0000000 0.4256046 0.0000000 -2.5623516 0.0000000 0.5270999 0.0000000 -3.2396157 17 S -2.2131820 0.0000000 -0.0914807 0.0000000 -2.8681094 0.0000000 -0.0927807 0.0000000 -2.6601373 18 S -2.2131820 0.0000000 0.0914807 0.0000000 -2.8681094 0.0000000 0.0927807 0.0000000 -2.6601373 19 S -2.2131820 0.0000000 0.0914807 0.0000000 -2.8681094 0.0000000 0.0927807 0.0000000 -2.6601373 20 S -2.2131820 0.0000000 -0.0914807 0.0000000 -2.8681094 0.0000000 -0.0927807 0.0000000 -2.6601373 21 S -3.0533943 0.0000000 0.1323307 0.0000000 -2.9190543 0.0000000 0.1056775 0.0000000 -2.0502945 22 S -3.0533943 0.0000000 -0.1323307 0.0000000 -2.9190543 0.0000000 -0.1056775 0.0000000 -2.0502945 23 S -3.0533943 0.0000000 -0.1323307 0.0000000 -2.9190543 0.0000000 -0.1056775 0.0000000 -2.0502945 24 S -3.0533943 0.0000000 0.1323307 0.0000000 -2.9190543 0.0000000 0.1056775 0.0000000 -2.0502945 25 S -2.3661046 0.0000000 0.1029767 0.0000000 -2.8396792 0.0000000 -0.0905996 0.0000000 -2.4607841 26 S -2.3661046 0.0000000 -0.1029767 0.0000000 -2.8396792 0.0000000 0.0905996 0.0000000 -2.4607841 27 S -2.3661046 0.0000000 -0.1029767 0.0000000 -2.8396792 0.0000000 0.0905996 0.0000000 -2.4607841 28 S -2.3661046 0.0000000 0.1029767 0.0000000 -2.8396792 0.0000000 -0.0905996 0.0000000 -2.4607841 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 13 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 293, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 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 1.343 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.935 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 5.251 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.935 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.190 ( 0.000 0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 6.289 ( 0.000 0.000 0.000) 0.000 6.311 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.384 ( 0.000 0.000 0.000) 0.000 6.529 ( 0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 6.722 ( 0.000 0.000 0.000) 0.000 6.730 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 6.841 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.014 ( 0.000 0.000 0.000) 0.000 7.045 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 7.144 ( 0.000 0.000 0.000) 0.000 7.460 ( 0.000 0.000 0.000) 0.000 7.544 ( 0.000 0.000 0.000) 0.000 7.686 ( 0.000 0.000 0.000) 0.000 7.803 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.327 ( 0.000 0.000 0.000) 0.000 8.621 ( 0.000 0.000 0.000) 0.000 8.710 ( 0.000 0.000 0.000) 0.000 8.896 ( 0.000 0.000 0.000) 0.000 9.059 ( 0.000 0.000 0.000) 0.000 9.129 ( 0.000 0.000 0.000) 0.000 9.516 ( 0.000 0.000 0.000) 0.000 9.521 ( 0.000 0.000 0.000) 0.000 9.683 ( 0.000 0.000 0.000) 0.000 9.758 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 22.049 0.000 0.000) 22.049 0.518 ( 24.073 0.000 0.000) 24.073 0.850 ( 39.933 0.000 0.000) 39.933 1.209 ( -9.335 0.000 0.000) 9.335 1.345 ( -13.074 0.000 0.000) 13.074 1.474 ( -5.819 0.000 0.000) 5.819 1.490 ( 3.199 0.000 0.000) 3.199 1.535 ( -4.727 0.000 0.000) 4.727 1.630 ( 5.056 0.000 0.000) 5.056 1.701 ( -1.056 0.000 0.000) 1.056 1.708 ( -0.363 0.000 0.000) 0.363 1.867 ( -3.062 0.000 0.000) 3.062 1.891 ( -5.913 0.000 0.000) 5.913 1.998 ( 3.050 0.000 0.000) 3.050 2.051 ( 0.288 0.000 0.000) 0.288 2.106 ( -2.359 0.000 0.000) 2.359 2.228 ( 2.941 0.000 0.000) 2.941 2.279 ( -2.254 0.000 0.000) 2.254 2.343 ( 0.495 0.000 0.000) 0.495 2.385 ( -0.790 0.000 0.000) 0.790 2.398 ( 2.070 0.000 0.000) 2.070 2.416 ( 5.209 0.000 0.000) 5.209 2.468 ( -15.028 0.000 0.000) 15.028 2.473 ( -1.098 0.000 0.000) 1.098 2.845 ( 5.476 0.000 0.000) 5.476 2.903 ( 1.476 0.000 0.000) 1.476 2.978 ( -3.956 0.000 0.000) 3.956 3.173 ( -6.510 0.000 0.000) 6.510 3.422 ( -6.451 0.000 0.000) 6.451 3.430 ( -11.023 0.000 0.000) 11.023 3.594 ( 8.205 0.000 0.000) 8.205 3.722 ( -1.631 0.000 0.000) 1.631 3.888 ( 3.890 0.000 0.000) 3.890 3.996 ( 3.522 0.000 0.000) 3.522 4.099 ( 7.148 0.000 0.000) 7.148 4.251 ( -1.692 0.000 0.000) 1.692 4.592 ( 0.074 0.000 0.000) 0.074 4.754 ( -7.475 0.000 0.000) 7.475 4.777 ( 7.472 0.000 0.000) 7.472 5.107 ( -5.990 0.000 0.000) 5.990 5.348 ( 3.187 0.000 0.000) 3.187 5.423 ( -0.839 0.000 0.000) 0.839 5.452 ( 11.442 0.000 0.000) 11.442 5.627 ( 1.442 0.000 0.000) 1.442 5.742 ( -3.363 0.000 0.000) 3.363 5.887 ( -0.544 0.000 0.000) 0.544 5.897 ( -1.467 0.000 0.000) 1.467 5.982 ( -12.113 0.000 0.000) 12.113 6.088 ( 5.598 0.000 0.000) 5.598 6.218 ( 0.082 0.000 0.000) 0.082 6.299 ( 0.847 0.000 0.000) 0.847 6.364 ( -1.813 0.000 0.000) 1.813 6.512 ( 9.864 0.000 0.000) 9.864 6.545 ( 1.626 0.000 0.000) 1.626 6.653 ( 2.842 0.000 0.000) 2.842 6.662 ( -2.659 0.000 0.000) 2.659 6.712 ( -1.555 0.000 0.000) 1.555 6.794 ( 7.590 0.000 0.000) 7.590 6.837 ( -3.546 0.000 0.000) 3.546 6.845 ( 0.422 0.000 0.000) 0.422 6.877 ( -0.840 0.000 0.000) 0.840 6.896 ( 2.211 0.000 0.000) 2.211 7.001 ( -1.301 0.000 0.000) 1.301 7.019 ( 0.726 0.000 0.000) 0.726 7.043 ( -0.230 0.000 0.000) 0.230 7.114 ( 0.590 0.000 0.000) 0.590 7.140 ( -0.390 0.000 0.000) 0.390 7.383 ( -12.915 0.000 0.000) 12.915 7.504 ( 3.663 0.000 0.000) 3.663 7.589 ( 0.459 0.000 0.000) 0.459 7.799 ( -0.217 0.000 0.000) 0.217 7.874 ( -3.774 0.000 0.000) 3.774 8.209 ( 6.723 0.000 0.000) 6.723 8.346 ( 1.150 0.000 0.000) 1.150 8.599 ( -1.370 0.000 0.000) 1.370 8.674 ( -3.078 0.000 0.000) 3.078 8.911 ( 1.194 0.000 0.000) 1.194 8.962 ( -1.002 0.000 0.000) 1.002 9.136 ( 0.574 0.000 0.000) 0.574 9.161 ( -0.623 0.000 0.000) 0.623 9.517 ( 0.049 0.000 0.000) 0.049 9.520 ( -0.098 0.000 0.000) 0.098 9.692 ( 0.773 0.000 0.000) 0.773 9.741 ( -1.405 0.000 0.000) 1.405 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -19.101 0.000 0.000) 19.101 0.903 ( 19.101 0.000 0.000) 19.101 0.985 ( -20.394 0.000 0.000) 20.394 0.985 ( 20.394 0.000 0.000) 20.394 1.432 ( -4.029 0.000 0.000) 4.029 1.432 ( 4.029 0.000 0.000) 4.029 1.592 ( -5.719 0.000 0.000) 5.719 1.592 ( 5.719 0.000 0.000) 5.719 1.642 ( -32.300 0.000 0.000) 32.300 1.642 ( 32.300 0.000 0.000) 32.300 1.771 ( -8.497 0.000 0.000) 8.497 1.771 ( 8.497 0.000 0.000) 8.497 1.786 ( -4.324 0.000 0.000) 4.324 1.786 ( 4.324 0.000 0.000) 4.324 2.044 ( -1.175 0.000 0.000) 1.175 2.044 ( 1.175 0.000 0.000) 1.175 2.219 ( -1.505 0.000 0.000) 1.505 2.219 ( 1.505 0.000 0.000) 1.505 2.363 ( -1.223 0.000 0.000) 1.223 2.363 ( 1.223 0.000 0.000) 1.223 2.441 ( -1.918 0.000 0.000) 1.918 2.441 ( 1.918 0.000 0.000) 1.918 2.487 ( -3.342 0.000 0.000) 3.342 2.487 ( 3.342 0.000 0.000) 3.342 2.834 ( -2.881 0.000 0.000) 2.881 2.834 ( 2.881 0.000 0.000) 2.881 3.147 ( -9.238 0.000 0.000) 9.238 3.147 ( 9.238 0.000 0.000) 9.238 3.234 ( -6.213 0.000 0.000) 6.213 3.234 ( 6.213 0.000 0.000) 6.213 3.705 ( -2.211 0.000 0.000) 2.211 3.705 ( 2.211 0.000 0.000) 2.211 3.987 ( -3.780 0.000 0.000) 3.780 3.987 ( 3.780 0.000 0.000) 3.780 4.204 ( -3.201 0.000 0.000) 3.201 4.204 ( 3.201 0.000 0.000) 3.201 4.633 ( -3.898 0.000 0.000) 3.898 4.633 ( 3.898 0.000 0.000) 3.898 4.950 ( -8.491 0.000 0.000) 8.491 4.950 ( 8.491 0.000 0.000) 8.491 5.396 ( -1.764 0.000 0.000) 1.764 5.396 ( 1.764 0.000 0.000) 1.764 5.672 ( -2.909 0.000 0.000) 2.909 5.672 ( 2.909 0.000 0.000) 2.909 5.720 ( -13.060 0.000 0.000) 13.060 5.720 ( 13.060 0.000 0.000) 13.060 5.881 ( -0.139 0.000 0.000) 0.139 5.881 ( 0.139 0.000 0.000) 0.139 6.188 ( -3.352 0.000 0.000) 3.352 6.188 ( 3.352 0.000 0.000) 3.352 6.324 ( -1.638 0.000 0.000) 1.638 6.324 ( 1.638 0.000 0.000) 1.638 6.597 ( -3.159 0.000 0.000) 3.159 6.597 ( 3.159 0.000 0.000) 3.159 6.646 ( -3.807 0.000 0.000) 3.807 6.646 ( 3.807 0.000 0.000) 3.807 6.744 ( -4.430 0.000 0.000) 4.430 6.744 ( 4.430 0.000 0.000) 4.430 6.859 ( -0.837 0.000 0.000) 0.837 6.859 ( 0.837 0.000 0.000) 0.837 6.946 ( -1.736 0.000 0.000) 1.736 6.946 ( 1.736 0.000 0.000) 1.736 7.034 ( -0.626 0.000 0.000) 0.626 7.034 ( 0.626 0.000 0.000) 0.626 7.074 ( -14.844 0.000 0.000) 14.844 7.074 ( 14.844 0.000 0.000) 14.844 7.128 ( -0.670 0.000 0.000) 0.670 7.128 ( 0.670 0.000 0.000) 0.670 7.576 ( -2.233 0.000 0.000) 2.233 7.576 ( 2.233 0.000 0.000) 2.233 7.810 ( -1.813 0.000 0.000) 1.813 7.810 ( 1.813 0.000 0.000) 1.813 8.327 ( -3.682 0.000 0.000) 3.682 8.327 ( 3.682 0.000 0.000) 3.682 8.607 ( -2.486 0.000 0.000) 2.486 8.607 ( 2.486 0.000 0.000) 2.486 8.937 ( -1.301 0.000 0.000) 1.301 8.937 ( 1.301 0.000 0.000) 1.301 9.148 ( -0.573 0.000 0.000) 0.573 9.148 ( 0.573 0.000 0.000) 0.573 9.518 ( -0.073 0.000 0.000) 0.073 9.518 ( 0.073 0.000 0.000) 0.073 9.712 ( -1.188 0.000 0.000) 1.188 9.712 ( 1.188 0.000 0.000) 1.188 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.000 24.943 0.000) 24.943 0.525 ( 0.000 26.222 0.000) 26.222 0.907 ( 0.000 45.024 0.000) 45.024 1.393 ( 0.000 4.980 0.000) 4.980 1.496 ( 0.000 5.956 0.000) 5.956 1.521 ( 0.000 7.583 0.000) 7.583 1.634 ( 0.000 4.345 0.000) 4.345 1.634 ( 0.000 10.602 0.000) 10.602 1.671 ( 0.000 2.046 0.000) 2.046 1.803 ( 0.000 8.558 0.000) 8.558 1.841 ( 0.000 7.740 0.000) 7.740 1.899 ( 0.000 -2.335 0.000) 2.335 1.970 ( 0.000 1.849 0.000) 1.849 1.995 ( 0.000 8.694 0.000) 8.694 2.161 ( 0.000 2.962 0.000) 2.962 2.177 ( 0.000 13.659 0.000) 13.659 2.243 ( 0.000 0.498 0.000) 0.498 2.257 ( 0.000 6.604 0.000) 6.604 2.384 ( 0.000 0.128 0.000) 0.128 2.385 ( 0.000 6.283 0.000) 6.283 2.409 ( 0.000 2.203 0.000) 2.203 2.417 ( 0.000 5.752 0.000) 5.752 2.543 ( 0.000 5.193 0.000) 5.193 2.792 ( 0.000 7.083 0.000) 7.083 2.880 ( 0.000 8.874 0.000) 8.874 2.941 ( 0.000 9.830 0.000) 9.830 3.113 ( 0.000 1.139 0.000) 1.139 3.268 ( 0.000 -1.143 0.000) 1.143 3.367 ( 0.000 -3.097 0.000) 3.097 3.434 ( 0.000 -0.931 0.000) 0.931 3.549 ( 0.000 -0.498 0.000) 0.498 3.778 ( 0.000 -4.387 0.000) 4.387 3.836 ( 0.000 -4.451 0.000) 4.451 3.873 ( 0.000 -4.270 0.000) 4.270 3.907 ( 0.000 -2.768 0.000) 2.768 4.227 ( 0.000 -4.553 0.000) 4.553 4.602 ( 0.000 -0.656 0.000) 0.656 4.665 ( 0.000 -1.019 0.000) 1.019 4.822 ( 0.000 -0.139 0.000) 0.139 4.850 ( 0.000 -1.933 0.000) 1.933 5.229 ( 0.000 -1.802 0.000) 1.802 5.326 ( 0.000 -2.220 0.000) 2.220 5.422 ( 0.000 -0.603 0.000) 0.603 5.842 ( 0.000 -7.221 0.000) 7.221 5.981 ( 0.000 16.251 0.000) 16.251 6.015 ( 0.000 10.103 0.000) 10.103 6.130 ( 0.000 11.880 0.000) 11.880 6.269 ( 0.000 7.784 0.000) 7.784 6.279 ( 0.000 -0.343 0.000) 0.343 6.296 ( 0.000 0.128 0.000) 0.128 6.319 ( 0.000 10.257 0.000) 10.257 6.371 ( 0.000 4.474 0.000) 4.474 6.501 ( 0.000 9.508 0.000) 9.508 6.535 ( 0.000 1.667 0.000) 1.667 6.622 ( 0.000 -2.213 0.000) 2.213 6.707 ( 0.000 -1.992 0.000) 1.992 6.786 ( 0.000 1.834 0.000) 1.834 6.817 ( 0.000 -0.078 0.000) 0.078 6.840 ( 0.000 1.838 0.000) 1.838 6.849 ( 0.000 0.808 0.000) 0.808 6.905 ( 0.000 2.645 0.000) 2.645 7.002 ( 0.000 -0.525 0.000) 0.525 7.004 ( 0.000 10.994 0.000) 10.994 7.037 ( 0.000 -0.370 0.000) 0.370 7.049 ( 0.000 3.367 0.000) 3.367 7.134 ( 0.000 -0.360 0.000) 0.360 7.163 ( 0.000 5.107 0.000) 5.107 7.475 ( 0.000 1.560 0.000) 1.560 7.545 ( 0.000 0.121 0.000) 0.121 7.704 ( 0.000 1.938 0.000) 1.938 7.815 ( 0.000 1.182 0.000) 1.182 7.923 ( 0.000 -0.872 0.000) 0.872 8.119 ( 0.000 -3.504 0.000) 3.504 8.310 ( 0.000 -1.904 0.000) 1.904 8.578 ( 0.000 -4.285 0.000) 4.285 8.672 ( 0.000 -3.702 0.000) 3.702 8.864 ( 0.000 -2.967 0.000) 2.967 8.996 ( 0.000 -6.040 0.000) 6.040 9.032 ( 0.000 -0.379 0.000) 0.379 9.077 ( 0.000 -4.948 0.000) 4.948 9.479 ( 0.000 -4.134 0.000) 4.134 9.485 ( 0.000 -3.144 0.000) 3.144 9.635 ( 0.000 -4.742 0.000) 4.742 9.700 ( 0.000 -5.742 0.000) 5.742 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 13.945 18.898 0.000) 23.486 0.707 ( 17.526 15.266 0.000) 23.243 1.214 ( 23.423 30.409 0.000) 38.384 1.295 ( -7.201 8.639 0.000) 11.246 1.456 ( -13.799 9.233 0.000) 16.603 1.518 ( -4.051 4.906 0.000) 6.362 1.557 ( 1.146 5.827 0.000) 5.938 1.602 ( -1.402 6.938 0.000) 7.078 1.648 ( 5.047 2.999 0.000) 5.871 1.797 ( -3.421 8.258 0.000) 8.938 1.808 ( 0.967 7.805 0.000) 7.865 1.856 ( -3.915 -0.964 0.000) 4.032 1.957 ( -3.317 7.860 0.000) 8.531 2.037 ( 3.299 3.990 0.000) 5.178 2.167 ( -0.304 10.243 0.000) 10.247 2.238 ( -1.756 -0.589 0.000) 1.852 2.267 ( -0.048 10.320 0.000) 10.321 2.271 ( 3.780 5.732 0.000) 6.866 2.374 ( -2.232 3.539 0.000) 4.184 2.392 ( 1.430 0.842 0.000) 1.659 2.425 ( 1.387 5.418 0.000) 5.592 2.427 ( 2.921 1.430 0.000) 3.252 2.528 ( -1.188 5.229 0.000) 5.362 2.616 ( -13.418 11.583 0.000) 17.726 2.891 ( 4.574 5.001 0.000) 6.777 2.941 ( -6.313 2.816 0.000) 6.913 3.033 ( 3.212 6.661 0.000) 7.395 3.161 ( -6.229 -1.014 0.000) 6.311 3.390 ( -3.971 -1.891 0.000) 4.398 3.450 ( -9.639 2.127 0.000) 9.870 3.578 ( 7.687 -1.328 0.000) 7.801 3.673 ( -1.551 -4.416 0.000) 4.680 3.842 ( 3.813 -4.601 0.000) 5.975 3.950 ( 3.583 -4.683 0.000) 5.897 4.058 ( 6.750 -4.052 0.000) 7.873 4.205 ( -1.812 -4.653 0.000) 4.994 4.588 ( 0.205 -0.173 0.000) 0.268 4.737 ( -6.329 -1.102 0.000) 6.424 4.744 ( 5.895 -2.512 0.000) 6.408 4.908 ( 2.176 -5.887 0.000) 6.276 5.311 ( 2.270 -1.355 0.000) 2.643 5.392 ( 9.620 -4.741 0.000) 10.725 5.406 ( -1.560 -0.928 0.000) 1.815 5.790 ( -5.260 -8.151 0.000) 9.701 5.978 ( -0.070 17.613 0.000) 17.614 6.003 ( -0.781 10.160 0.000) 10.190 6.063 ( -5.625 10.826 0.000) 12.200 6.141 ( -10.188 18.207 0.000) 20.863 6.212 ( 3.527 8.454 0.000) 9.161 6.328 ( 0.358 9.517 0.000) 9.524 6.370 ( 1.363 6.203 0.000) 6.351 6.456 ( -3.242 9.197 0.000) 9.752 6.514 ( 9.732 0.664 0.000) 9.754 6.566 ( 2.218 2.196 0.000) 3.121 6.623 ( -0.047 -1.850 0.000) 1.851 6.690 ( -0.288 -1.068 0.000) 1.106 6.740 ( -2.484 6.608 0.000) 7.059 6.807 ( 2.399 0.300 0.000) 2.418 6.855 ( 0.613 1.082 0.000) 1.243 6.883 ( 0.947 0.658 0.000) 1.153 6.921 ( 1.382 1.935 0.000) 2.378 6.936 ( -3.178 7.102 0.000) 7.781 7.010 ( -1.171 2.304 0.000) 2.585 7.034 ( 0.080 -0.667 0.000) 0.672 7.064 ( 1.475 4.453 0.000) 4.691 7.102 ( -1.500 1.851 0.000) 2.382 7.126 ( -0.790 -0.696 0.000) 1.053 7.403 ( -11.858 2.017 0.000) 12.029 7.514 ( 3.270 1.002 0.000) 3.420 7.652 ( -3.525 3.612 0.000) 5.047 7.816 ( 0.195 1.672 0.000) 1.683 7.877 ( -2.722 0.355 0.000) 2.745 8.181 ( 5.741 -3.074 0.000) 6.512 8.320 ( 0.374 -2.791 0.000) 2.816 8.569 ( -0.322 -3.023 0.000) 3.040 8.646 ( -2.388 -2.956 0.000) 3.800 8.876 ( 1.029 -3.253 0.000) 3.412 8.942 ( -2.254 -2.654 0.000) 3.482 9.073 ( 0.954 -6.242 0.000) 6.314 9.080 ( 0.171 -5.316 0.000) 5.319 9.480 ( 0.040 -3.974 0.000) 3.974 9.484 ( -0.089 -3.232 0.000) 3.233 9.643 ( 0.674 -4.860 0.000) 4.907 9.685 ( -1.202 -5.509 0.000) 5.638 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -13.339 11.089 0.000) 17.347 1.016 ( 13.339 11.089 0.000) 17.347 1.113 ( -16.143 9.916 0.000) 18.945 1.113 ( 16.143 9.916 0.000) 18.945 1.487 ( -4.424 5.384 0.000) 6.969 1.487 ( 4.424 5.384 0.000) 6.969 1.669 ( -3.074 8.356 0.000) 8.904 1.669 ( 3.074 8.356 0.000) 8.904 1.760 ( -5.941 2.876 0.000) 6.601 1.760 ( 5.941 2.876 0.000) 6.601 1.833 ( -21.977 14.521 0.000) 26.341 1.833 ( 21.977 14.521 0.000) 26.341 1.871 ( -4.553 7.248 0.000) 8.559 1.871 ( 4.553 7.248 0.000) 8.559 2.149 ( -1.030 6.537 0.000) 6.617 2.149 ( 1.030 6.537 0.000) 6.617 2.278 ( -1.008 8.977 0.000) 9.033 2.278 ( 1.008 8.977 0.000) 9.033 2.380 ( -1.792 1.725 0.000) 2.487 2.380 ( 1.792 1.725 0.000) 2.487 2.480 ( -2.215 2.827 0.000) 3.591 2.480 ( 2.215 2.827 0.000) 3.591 2.522 ( -0.560 4.380 0.000) 4.416 2.522 ( 0.560 4.380 0.000) 4.416 2.866 ( -3.121 3.310 0.000) 4.549 2.866 ( 3.121 3.310 0.000) 4.549 3.175 ( -1.369 2.182 0.000) 2.576 3.175 ( 1.369 2.182 0.000) 2.576 3.250 ( -0.585 2.893 0.000) 2.951 3.250 ( 0.585 2.893 0.000) 2.951 3.672 ( -1.267 -3.105 0.000) 3.354 3.672 ( 1.267 -3.105 0.000) 3.354 3.943 ( -3.812 -4.481 0.000) 5.883 3.943 ( 3.812 -4.481 0.000) 5.883 4.157 ( -3.051 -4.699 0.000) 5.602 4.157 ( 3.051 -4.699 0.000) 5.602 4.628 ( -3.696 -0.150 0.000) 3.699 4.628 ( 3.696 -0.150 0.000) 3.699 4.869 ( -5.072 -5.098 0.000) 7.191 4.869 ( 5.072 -5.098 0.000) 7.191 5.360 ( -2.607 -1.420 0.000) 2.968 5.360 ( 2.607 -1.420 0.000) 2.968 5.619 ( -10.525 -7.603 0.000) 12.984 5.619 ( 10.525 -7.603 0.000) 12.984 5.996 ( -0.502 12.727 0.000) 12.737 5.996 ( 0.502 12.727 0.000) 12.737 6.004 ( -1.861 20.251 0.000) 20.336 6.004 ( 1.861 20.251 0.000) 20.336 6.299 ( -3.528 8.964 0.000) 9.633 6.299 ( 3.528 8.964 0.000) 9.633 6.400 ( -1.771 7.255 0.000) 7.468 6.400 ( 1.771 7.255 0.000) 7.468 6.605 ( -1.328 0.887 0.000) 1.597 6.605 ( 1.328 0.887 0.000) 1.597 6.646 ( -3.335 -0.172 0.000) 3.340 6.646 ( 3.335 -0.172 0.000) 3.340 6.781 ( -4.391 3.848 0.000) 5.838 6.781 ( 4.391 3.848 0.000) 5.838 6.875 ( -1.043 1.501 0.000) 1.827 6.875 ( 1.043 1.501 0.000) 1.827 6.965 ( -2.044 2.075 0.000) 2.912 6.965 ( 2.044 2.075 0.000) 2.912 7.006 ( -4.764 -0.743 0.000) 4.821 7.006 ( 4.764 -0.743 0.000) 4.821 7.104 ( -0.823 -1.197 0.000) 1.453 7.104 ( 0.823 -1.197 0.000) 1.453 7.144 ( -8.887 5.300 0.000) 10.347 7.144 ( 8.887 5.300 0.000) 10.347 7.587 ( -3.232 0.793 0.000) 3.328 7.587 ( 3.232 0.793 0.000) 3.328 7.831 ( -1.478 2.035 0.000) 2.515 7.831 ( 1.478 2.035 0.000) 2.515 8.290 ( -3.709 -3.751 0.000) 5.275 8.290 ( 3.709 -3.751 0.000) 5.275 8.590 ( -2.391 -1.890 0.000) 3.048 8.590 ( 2.391 -1.890 0.000) 3.048 8.903 ( -1.538 -3.346 0.000) 3.682 8.903 ( 1.538 -3.346 0.000) 3.682 9.081 ( -0.081 -6.028 0.000) 6.028 9.081 ( 0.081 -6.028 0.000) 6.028 9.481 ( -0.128 -3.590 0.000) 3.593 9.481 ( 0.128 -3.590 0.000) 3.593 9.660 ( -1.019 -5.115 0.000) 5.215 9.660 ( 1.019 -5.115 0.000) 5.215 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.000 23.401 0.000) 23.401 1.017 ( 0.000 23.660 0.000) 23.660 1.522 ( 0.000 8.538 0.000) 8.538 1.648 ( 0.000 8.624 0.000) 8.624 1.675 ( 0.000 7.610 0.000) 7.610 1.739 ( 0.000 37.478 0.000) 37.478 1.741 ( 0.000 5.123 0.000) 5.123 1.756 ( 0.000 7.811 0.000) 7.811 1.866 ( 0.000 10.772 0.000) 10.772 1.886 ( 0.000 0.866 0.000) 0.866 1.952 ( 0.000 6.638 0.000) 6.638 2.019 ( 0.000 10.271 0.000) 10.271 2.028 ( 0.000 4.251 0.000) 4.251 2.159 ( 0.000 4.850 0.000) 4.850 2.255 ( 0.000 6.576 0.000) 6.576 2.291 ( 0.000 4.317 0.000) 4.317 2.325 ( 0.000 6.442 0.000) 6.442 2.390 ( 0.000 0.524 0.000) 0.524 2.448 ( 0.000 6.227 0.000) 6.227 2.531 ( 0.000 5.336 0.000) 5.336 2.594 ( 0.000 22.209 0.000) 22.209 2.653 ( 0.000 16.028 0.000) 16.028 2.674 ( 0.000 7.685 0.000) 7.685 2.999 ( 0.000 13.373 0.000) 13.373 3.106 ( 0.000 13.678 0.000) 13.678 3.151 ( 0.000 2.498 0.000) 2.498 3.187 ( 0.000 14.473 0.000) 14.473 3.239 ( 0.000 -1.821 0.000) 1.821 3.288 ( 0.000 -4.593 0.000) 4.593 3.430 ( 0.000 0.900 0.000) 0.900 3.536 ( 0.000 -0.826 0.000) 0.826 3.663 ( 0.000 -6.698 0.000) 6.698 3.713 ( 0.000 -7.828 0.000) 7.828 3.768 ( 0.000 -5.608 0.000) 5.608 3.838 ( 0.000 -3.765 0.000) 3.765 4.094 ( 0.000 -8.811 0.000) 8.811 4.596 ( 0.000 0.287 0.000) 0.287 4.650 ( 0.000 -0.165 0.000) 0.165 4.811 ( 0.000 -1.778 0.000) 1.778 4.828 ( 0.000 0.874 0.000) 0.874 5.190 ( 0.000 -2.225 0.000) 2.225 5.265 ( 0.000 -3.843 0.000) 3.843 5.412 ( 0.000 -0.612 0.000) 0.612 5.648 ( 0.000 -11.078 0.000) 11.078 6.166 ( 0.000 3.434 0.000) 3.434 6.270 ( 0.000 0.040 0.000) 0.040 6.350 ( 0.000 17.195 0.000) 17.195 6.366 ( 0.000 7.038 0.000) 7.038 6.390 ( 0.000 10.723 0.000) 10.723 6.441 ( 0.000 8.470 0.000) 8.470 6.453 ( 0.000 4.990 0.000) 4.990 6.517 ( 0.000 6.986 0.000) 6.986 6.581 ( 0.000 2.989 0.000) 2.989 6.626 ( 0.000 3.260 0.000) 3.260 6.677 ( 0.000 0.043 0.000) 0.043 6.687 ( 0.000 7.437 0.000) 7.437 6.814 ( 0.000 1.448 0.000) 1.448 6.836 ( 0.000 2.419 0.000) 2.419 6.874 ( 0.000 2.013 0.000) 2.013 6.918 ( 0.000 6.004 0.000) 6.004 6.963 ( 0.000 3.819 0.000) 3.819 6.990 ( 0.000 -0.371 0.000) 0.371 7.068 ( 0.000 4.706 0.000) 4.706 7.114 ( 0.000 2.313 0.000) 2.313 7.188 ( 0.000 6.275 0.000) 6.275 7.241 ( 0.000 12.012 0.000) 12.012 7.281 ( 0.000 6.238 0.000) 6.238 7.527 ( 0.000 4.073 0.000) 4.073 7.552 ( 0.000 0.710 0.000) 0.710 7.760 ( 0.000 3.278 0.000) 3.278 7.844 ( 0.000 1.494 0.000) 1.494 7.897 ( 0.000 -1.796 0.000) 1.796 8.036 ( 0.000 -4.093 0.000) 4.093 8.246 ( 0.000 -4.641 0.000) 4.641 8.467 ( 0.000 -6.451 0.000) 6.451 8.574 ( 0.000 -6.049 0.000) 6.049 8.795 ( 0.000 -3.594 0.000) 3.594 8.845 ( 0.000 -8.736 0.000) 8.736 8.955 ( 0.000 -6.938 0.000) 6.938 9.012 ( 0.000 -1.875 0.000) 1.875 9.370 ( 0.000 -6.643 0.000) 6.643 9.399 ( 0.000 -5.351 0.000) 5.351 9.509 ( 0.000 -7.644 0.000) 7.644 9.550 ( 0.000 -8.981 0.000) 8.981 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 8.231 18.704 0.000) 20.435 1.098 ( 7.422 21.005 0.000) 22.277 1.498 ( -4.083 11.992 0.000) 12.668 1.607 ( -5.340 8.176 0.000) 9.766 1.626 ( -14.227 7.463 0.000) 16.065 1.695 ( 0.011 7.952 0.000) 7.953 1.734 ( 5.954 6.678 0.000) 8.947 1.766 ( 1.055 8.373 0.000) 8.439 1.885 ( -2.904 3.855 0.000) 4.827 1.896 ( 8.492 22.712 0.000) 24.247 1.947 ( 0.147 8.859 0.000) 8.861 2.001 ( 0.793 15.970 0.000) 15.990 2.064 ( -0.257 2.320 0.000) 2.334 2.176 ( 1.769 8.448 0.000) 8.631 2.295 ( 1.128 6.872 0.000) 6.964 2.303 ( 0.072 4.814 0.000) 4.814 2.364 ( 2.355 4.125 0.000) 4.750 2.401 ( 3.463 2.161 0.000) 4.082 2.457 ( 0.679 3.285 0.000) 3.355 2.520 ( -0.630 4.368 0.000) 4.413 2.600 ( 0.209 20.474 0.000) 20.475 2.640 ( -1.002 16.837 0.000) 16.866 2.662 ( -0.763 8.473 0.000) 8.507 2.893 ( -14.399 16.238 0.000) 21.702 2.999 ( -7.140 2.957 0.000) 7.728 3.050 ( 1.120 10.537 0.000) 10.596 3.147 ( -3.001 0.551 0.000) 3.052 3.230 ( 3.354 12.550 0.000) 12.990 3.382 ( 0.608 1.828 0.000) 1.926 3.512 ( -5.050 3.654 0.000) 6.234 3.557 ( -1.570 -7.180 0.000) 7.350 3.563 ( 5.326 0.679 0.000) 5.369 3.718 ( 2.832 -7.687 0.000) 8.192 3.817 ( 3.619 -8.562 0.000) 9.296 3.947 ( 5.194 -6.949 0.000) 8.675 4.072 ( -1.942 -8.764 0.000) 8.977 4.594 ( 0.690 1.028 0.000) 1.238 4.704 ( 4.195 -1.317 0.000) 4.396 4.728 ( -4.908 0.250 0.000) 4.915 4.850 ( -0.518 -1.279 0.000) 1.380 5.277 ( 3.884 -2.304 0.000) 4.515 5.287 ( 5.447 -5.544 0.000) 7.773 5.391 ( -2.009 -0.898 0.000) 2.201 5.596 ( -4.884 -10.518 0.000) 11.597 6.181 ( 1.096 5.628 0.000) 5.734 6.243 ( -2.266 6.822 0.000) 7.188 6.342 ( -1.116 7.809 0.000) 7.889 6.353 ( 1.017 11.569 0.000) 11.614 6.384 ( 0.824 11.142 0.000) 11.172 6.490 ( 3.257 6.065 0.000) 6.884 6.508 ( -1.287 5.953 0.000) 6.090 6.564 ( 7.857 3.389 0.000) 8.557 6.604 ( 0.235 3.492 0.000) 3.500 6.633 ( 0.693 4.831 0.000) 4.881 6.641 ( -0.858 3.544 0.000) 3.647 6.705 ( 0.341 5.590 0.000) 5.600 6.816 ( 0.787 0.906 0.000) 1.200 6.873 ( 1.140 5.466 0.000) 5.584 6.885 ( 1.059 2.202 0.000) 2.443 6.896 ( -0.619 1.876 0.000) 1.976 6.978 ( 1.760 4.706 0.000) 5.024 6.987 ( -0.217 0.574 0.000) 0.613 7.060 ( -1.486 4.148 0.000) 4.406 7.111 ( -1.044 3.103 0.000) 3.274 7.169 ( -2.651 8.286 0.000) 8.700 7.202 ( -4.277 6.825 0.000) 8.054 7.217 ( 0.370 9.454 0.000) 9.462 7.462 ( -8.692 3.875 0.000) 9.516 7.546 ( 1.563 2.398 0.000) 2.863 7.693 ( -5.218 0.750 0.000) 5.272 7.860 ( 1.291 2.593 0.000) 2.897 7.897 ( 0.005 1.896 0.000) 1.896 8.094 ( 4.649 -5.321 0.000) 7.066 8.234 ( -1.232 -5.774 0.000) 5.904 8.485 ( 1.626 -5.358 0.000) 5.600 8.561 ( -1.200 -5.537 0.000) 5.666 8.800 ( 0.432 -4.046 0.000) 4.069 8.833 ( -0.952 -7.743 0.000) 7.801 8.953 ( -0.108 -6.866 0.000) 6.867 8.984 ( -1.880 -3.055 0.000) 3.587 9.375 ( 0.444 -6.360 0.000) 6.375 9.397 ( -0.302 -5.417 0.000) 5.426 9.515 ( 0.449 -7.798 0.000) 7.811 9.541 ( -0.741 -8.666 0.000) 8.698 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -0.146 14.624 0.000) 14.625 1.287 ( 0.146 14.624 0.000) 14.625 1.318 ( -3.846 11.909 0.000) 12.514 1.318 ( 3.846 11.909 0.000) 12.514 1.631 ( -4.411 8.890 0.000) 9.924 1.631 ( 4.411 8.890 0.000) 9.924 1.824 ( -2.215 5.815 0.000) 6.222 1.824 ( 2.215 5.815 0.000) 6.222 1.858 ( -5.522 8.059 0.000) 9.769 1.858 ( 5.522 8.059 0.000) 9.769 1.992 ( -4.938 4.656 0.000) 6.787 1.992 ( 4.938 4.656 0.000) 6.787 2.224 ( -10.599 20.137 0.000) 22.756 2.224 ( 10.599 20.137 0.000) 22.756 2.245 ( -4.014 5.510 0.000) 6.817 2.245 ( 4.014 5.510 0.000) 6.817 2.410 ( -2.150 2.450 0.000) 3.259 2.410 ( 2.150 2.450 0.000) 3.259 2.509 ( -1.359 2.564 0.000) 2.902 2.509 ( 1.359 2.564 0.000) 2.902 2.612 ( -1.716 18.812 0.000) 18.890 2.612 ( 1.716 18.812 0.000) 18.890 2.675 ( -3.937 11.177 0.000) 11.850 2.675 ( 3.937 11.177 0.000) 11.850 2.957 ( -3.656 5.340 0.000) 6.471 2.957 ( 3.656 5.340 0.000) 6.471 3.240 ( -6.118 5.915 0.000) 8.510 3.240 ( 6.118 5.915 0.000) 8.510 3.373 ( -5.591 8.986 0.000) 10.583 3.373 ( 5.591 8.986 0.000) 10.583 3.596 ( -1.531 -4.444 0.000) 4.701 3.596 ( 1.531 -4.444 0.000) 4.701 3.818 ( -3.608 -7.995 0.000) 8.771 3.818 ( 3.608 -7.995 0.000) 8.771 4.025 ( -2.592 -8.567 0.000) 8.951 4.025 ( 2.592 -8.567 0.000) 8.951 4.638 ( -3.408 1.235 0.000) 3.625 4.638 ( 3.408 1.235 0.000) 3.625 4.797 ( -4.129 -2.279 0.000) 4.716 4.797 ( 4.129 -2.279 0.000) 4.716 5.335 ( -3.072 -1.584 0.000) 3.456 5.335 ( 3.072 -1.584 0.000) 3.456 5.456 ( -8.116 -8.509 0.000) 11.759 5.456 ( 8.116 -8.509 0.000) 11.759 6.204 ( -1.307 8.525 0.000) 8.625 6.204 ( 1.307 8.525 0.000) 8.625 6.341 ( -0.853 10.949 0.000) 10.982 6.341 ( 0.853 10.949 0.000) 10.982 6.457 ( -3.862 5.545 0.000) 6.758 6.457 ( 3.862 5.545 0.000) 6.758 6.560 ( -3.129 5.681 0.000) 6.486 6.560 ( 3.129 5.681 0.000) 6.486 6.640 ( -0.619 3.038 0.000) 3.101 6.640 ( 0.619 3.038 0.000) 3.101 6.683 ( -2.481 6.412 0.000) 6.876 6.683 ( 2.481 6.412 0.000) 6.876 6.855 ( -1.281 2.833 0.000) 3.109 6.855 ( 1.281 2.833 0.000) 3.109 6.909 ( -0.649 2.030 0.000) 2.131 6.909 ( 0.649 2.030 0.000) 2.131 7.004 ( -1.928 0.772 0.000) 2.077 7.004 ( 1.928 0.772 0.000) 2.077 7.046 ( -3.446 5.925 0.000) 6.854 7.046 ( 3.446 5.925 0.000) 6.854 7.149 ( -1.347 6.525 0.000) 6.662 7.149 ( 1.347 6.525 0.000) 6.662 7.279 ( -6.030 8.328 0.000) 10.282 7.279 ( 6.030 8.328 0.000) 10.282 7.596 ( -3.553 0.117 0.000) 3.555 7.596 ( 3.553 0.117 0.000) 3.555 7.886 ( -1.013 3.553 0.000) 3.695 7.886 ( 1.013 3.553 0.000) 3.695 8.186 ( -3.527 -6.508 0.000) 7.402 8.186 ( 3.527 -6.508 0.000) 7.402 8.526 ( -2.034 -4.684 0.000) 5.106 8.526 ( 2.034 -4.684 0.000) 5.106 8.813 ( -0.838 -5.580 0.000) 5.642 8.813 ( 0.838 -5.580 0.000) 5.642 8.957 ( -0.647 -5.682 0.000) 5.719 8.957 ( 0.647 -5.682 0.000) 5.719 9.387 ( -0.614 -5.801 0.000) 5.834 9.387 ( 0.614 -5.801 0.000) 5.834 9.526 ( -0.636 -8.135 0.000) 8.159 9.526 ( 0.636 -8.135 0.000) 8.159 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.000 20.332 0.000) 20.332 1.444 ( 0.000 19.803 0.000) 19.803 1.699 ( 0.000 9.395 0.000) 9.395 1.778 ( 0.000 4.630 0.000) 4.630 1.815 ( 0.000 6.697 0.000) 6.697 1.892 ( 0.000 9.763 0.000) 9.763 1.914 ( 0.000 5.940 0.000) 5.940 1.937 ( 0.000 6.258 0.000) 6.258 2.017 ( 0.000 5.369 0.000) 5.369 2.085 ( 0.000 7.286 0.000) 7.286 2.124 ( 0.000 7.405 0.000) 7.405 2.129 ( 0.000 5.246 0.000) 5.246 2.201 ( 0.000 1.681 0.000) 1.681 2.330 ( 0.000 7.413 0.000) 7.413 2.394 ( 0.000 5.466 0.000) 5.466 2.404 ( 0.000 2.358 0.000) 2.358 2.499 ( 0.000 8.540 0.000) 8.540 2.526 ( 0.000 25.100 0.000) 25.100 2.532 ( 0.000 2.703 0.000) 2.703 2.616 ( 0.000 3.191 0.000) 3.191 2.842 ( 0.000 10.780 0.000) 10.780 2.927 ( 0.000 10.437 0.000) 10.437 3.048 ( 0.000 18.308 0.000) 18.308 3.167 ( 0.000 -2.801 0.000) 2.801 3.191 ( 0.000 -2.438 0.000) 2.438 3.197 ( 0.000 -2.371 0.000) 2.371 3.253 ( 0.000 8.855 0.000) 8.855 3.401 ( 0.000 15.481 0.000) 15.481 3.448 ( 0.000 0.610 0.000) 0.610 3.478 ( 0.000 12.135 0.000) 12.135 3.533 ( 0.000 1.625 0.000) 1.625 3.565 ( 0.000 -2.049 0.000) 2.049 3.569 ( 0.000 -2.701 0.000) 2.701 3.707 ( 0.000 1.235 0.000) 1.235 3.790 ( 0.000 -0.090 0.000) 0.090 3.898 ( 0.000 -10.098 0.000) 10.098 4.620 ( 0.000 2.274 0.000) 2.274 4.663 ( 0.000 1.478 0.000) 1.478 4.788 ( 0.000 -0.408 0.000) 0.408 4.856 ( 0.000 1.873 0.000) 1.873 5.138 ( 0.000 -3.177 0.000) 3.177 5.180 ( 0.000 -4.718 0.000) 4.718 5.384 ( 0.000 -2.525 0.000) 2.525 5.430 ( 0.000 -10.882 0.000) 10.882 6.201 ( 0.000 1.461 0.000) 1.461 6.277 ( 0.000 0.931 0.000) 0.931 6.453 ( 0.000 0.409 0.000) 0.409 6.485 ( 0.000 3.999 0.000) 3.999 6.492 ( 0.000 1.612 0.000) 1.612 6.550 ( 0.000 -1.189 0.000) 1.189 6.629 ( 0.000 8.369 0.000) 8.369 6.639 ( 0.000 2.027 0.000) 2.027 6.645 ( 0.000 8.389 0.000) 8.389 6.728 ( 0.000 4.364 0.000) 4.364 6.731 ( 0.000 4.474 0.000) 4.474 6.754 ( 0.000 0.556 0.000) 0.556 6.858 ( 0.000 3.496 0.000) 3.496 6.920 ( 0.000 5.680 0.000) 5.680 6.953 ( 0.000 6.679 0.000) 6.679 6.991 ( 0.000 1.928 0.000) 1.928 6.998 ( 0.000 1.256 0.000) 1.256 7.112 ( 0.000 9.194 0.000) 9.194 7.178 ( 0.000 4.148 0.000) 4.148 7.224 ( 0.000 9.808 0.000) 9.808 7.296 ( 0.000 3.833 0.000) 3.833 7.383 ( 0.000 3.797 0.000) 3.797 7.445 ( 0.000 8.172 0.000) 8.172 7.576 ( 0.000 1.816 0.000) 1.816 7.641 ( 0.000 7.109 0.000) 7.109 7.780 ( 0.000 -2.275 0.000) 2.275 7.851 ( 0.000 -1.333 0.000) 1.333 7.852 ( 0.000 -2.838 0.000) 2.838 8.018 ( 0.000 3.135 0.000) 3.135 8.135 ( 0.000 -6.318 0.000) 6.318 8.353 ( 0.000 -4.515 0.000) 4.515 8.447 ( 0.000 -6.595 0.000) 6.595 8.679 ( 0.000 -7.682 0.000) 7.682 8.737 ( 0.000 -2.307 0.000) 2.307 8.825 ( 0.000 -6.049 0.000) 6.049 8.952 ( 0.000 -4.327 0.000) 4.327 9.234 ( 0.000 -6.865 0.000) 6.865 9.285 ( 0.000 -6.090 0.000) 6.090 9.352 ( 0.000 -8.051 0.000) 8.051 9.367 ( 0.000 -9.286 0.000) 9.286 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 2.255 18.041 0.000) 18.182 1.488 ( 4.146 18.376 0.000) 18.838 1.728 ( 2.125 10.657 0.000) 10.867 1.760 ( -11.595 6.734 0.000) 13.409 1.776 ( -5.797 8.925 0.000) 10.642 1.846 ( 1.792 6.802 0.000) 7.034 1.864 ( 4.478 6.877 0.000) 8.207 1.925 ( -0.003 8.413 0.000) 8.413 1.989 ( -2.327 6.106 0.000) 6.534 2.044 ( -2.021 6.356 0.000) 6.669 2.100 ( -0.528 2.101 0.000) 2.167 2.124 ( -3.649 6.397 0.000) 7.365 2.289 ( 2.508 3.276 0.000) 4.126 2.343 ( 1.494 3.999 0.000) 4.269 2.415 ( 1.512 3.163 0.000) 3.505 2.445 ( 5.123 6.855 0.000) 8.558 2.470 ( -2.353 5.662 0.000) 6.131 2.508 ( -2.302 1.677 0.000) 2.848 2.582 ( 3.579 19.707 0.000) 20.029 2.582 ( -2.003 1.979 0.000) 2.816 2.854 ( 2.138 14.604 0.000) 14.760 2.946 ( 1.000 13.422 0.000) 13.460 2.996 ( -3.326 8.270 0.000) 8.914 3.079 ( -1.559 13.251 0.000) 13.342 3.117 ( -4.969 1.110 0.000) 5.092 3.229 ( -7.264 13.460 0.000) 15.295 3.321 ( 1.229 12.452 0.000) 12.513 3.360 ( 7.322 -8.503 0.000) 11.221 3.475 ( -0.884 8.599 0.000) 8.645 3.532 ( 0.437 10.154 0.000) 10.163 3.543 ( 1.969 -3.703 0.000) 4.194 3.568 ( 4.002 -0.155 0.000) 4.005 3.639 ( 3.190 -7.405 0.000) 8.063 3.664 ( -2.943 7.069 0.000) 7.657 3.817 ( 1.684 -4.499 0.000) 4.804 3.881 ( -1.496 -9.393 0.000) 9.511 4.632 ( 1.331 2.835 0.000) 3.132 4.696 ( 2.908 0.500 0.000) 2.951 4.745 ( -3.221 1.439 0.000) 3.528 4.840 ( -2.146 0.134 0.000) 2.151 5.177 ( 3.765 -5.405 0.000) 6.587 5.222 ( 3.552 -3.476 0.000) 4.970 5.356 ( -2.694 -3.258 0.000) 4.228 5.394 ( -3.304 -9.545 0.000) 10.101 6.241 ( 3.338 1.911 0.000) 3.846 6.313 ( 2.176 1.882 0.000) 2.877 6.433 ( 0.169 1.285 0.000) 1.296 6.471 ( -0.553 4.525 0.000) 4.559 6.544 ( -0.763 -0.299 0.000) 0.820 6.545 ( 0.639 1.366 0.000) 1.508 6.595 ( -0.026 5.835 0.000) 5.835 6.645 ( -0.490 0.985 0.000) 1.100 6.667 ( 2.151 6.398 0.000) 6.750 6.709 ( -0.265 3.397 0.000) 3.407 6.769 ( 2.881 5.045 0.000) 5.810 6.800 ( 2.331 2.950 0.000) 3.760 6.853 ( 0.098 3.126 0.000) 3.128 6.915 ( -0.853 2.343 0.000) 2.493 6.962 ( 0.850 6.127 0.000) 6.186 6.991 ( 0.481 4.453 0.000) 4.479 7.008 ( 0.791 1.942 0.000) 2.097 7.114 ( -0.332 7.595 0.000) 7.602 7.195 ( -3.597 8.525 0.000) 9.253 7.201 ( 1.436 5.973 0.000) 6.144 7.301 ( 0.075 4.002 0.000) 4.003 7.328 ( -2.301 5.646 0.000) 6.097 7.395 ( -2.326 7.444 0.000) 7.799 7.536 ( -4.221 3.037 0.000) 5.200 7.617 ( -1.971 4.714 0.000) 5.109 7.691 ( -5.893 -0.612 0.000) 5.924 7.902 ( 3.730 1.172 0.000) 3.910 7.925 ( 4.313 -2.103 0.000) 4.799 8.018 ( 0.134 0.617 0.000) 0.631 8.109 ( -2.272 -6.467 0.000) 6.854 8.375 ( 1.815 -5.218 0.000) 5.525 8.440 ( -0.719 -6.481 0.000) 6.521 8.685 ( 0.623 -6.650 0.000) 6.679 8.729 ( -0.831 -3.224 0.000) 3.330 8.834 ( 0.966 -5.068 0.000) 5.159 8.921 ( -2.541 -3.888 0.000) 4.645 9.244 ( 0.876 -6.644 0.000) 6.702 9.282 ( -0.445 -6.117 0.000) 6.133 9.354 ( 0.228 -8.183 0.000) 8.187 9.364 ( -0.241 -8.992 0.000) 8.996 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( -8.856 11.924 0.000) 14.853 1.529 ( 8.856 11.924 0.000) 14.853 1.611 ( -7.146 15.430 0.000) 17.005 1.611 ( 7.146 15.430 0.000) 17.005 1.813 ( -4.188 9.141 0.000) 10.055 1.813 ( 4.188 9.141 0.000) 10.055 1.958 ( -1.744 7.546 0.000) 7.745 1.958 ( 1.744 7.546 0.000) 7.745 1.988 ( -4.943 5.231 0.000) 7.197 1.988 ( 4.943 5.231 0.000) 7.197 2.060 ( -1.927 3.149 0.000) 3.692 2.060 ( 1.927 3.149 0.000) 3.692 2.331 ( -2.362 3.698 0.000) 4.388 2.331 ( 2.362 3.698 0.000) 4.388 2.437 ( -0.345 1.481 0.000) 1.521 2.437 ( 0.345 1.481 0.000) 1.521 2.506 ( -1.808 3.965 0.000) 4.358 2.506 ( 1.808 3.965 0.000) 4.358 2.583 ( -2.968 6.860 0.000) 7.474 2.583 ( 2.968 6.860 0.000) 7.474 2.956 ( -0.053 11.012 0.000) 11.012 2.956 ( 0.053 11.012 0.000) 11.012 2.983 ( -8.252 19.126 0.000) 20.830 2.983 ( 8.252 19.126 0.000) 20.830 3.089 ( -2.921 11.831 0.000) 12.186 3.089 ( 2.921 11.831 0.000) 12.186 3.387 ( -3.312 3.897 0.000) 5.114 3.387 ( 3.312 3.897 0.000) 5.114 3.519 ( -3.701 -1.736 0.000) 4.088 3.519 ( 3.701 -1.736 0.000) 4.088 3.572 ( -2.769 8.902 0.000) 9.322 3.572 ( 2.769 8.902 0.000) 9.322 3.665 ( -1.207 -3.688 0.000) 3.880 3.665 ( 1.207 -3.688 0.000) 3.880 3.848 ( -1.467 -7.735 0.000) 7.873 3.848 ( 1.467 -7.735 0.000) 7.873 4.678 ( -2.947 2.803 0.000) 4.067 4.678 ( 2.947 2.803 0.000) 4.067 4.771 ( -3.943 -0.506 0.000) 3.975 4.771 ( 3.943 -0.506 0.000) 3.975 5.275 ( -4.883 -5.992 0.000) 7.730 5.275 ( 4.883 -5.992 0.000) 7.730 5.309 ( -4.426 -5.033 0.000) 6.703 5.309 ( 4.426 -5.033 0.000) 6.703 6.308 ( -2.382 2.921 0.000) 3.770 6.308 ( 2.382 2.921 0.000) 3.770 6.475 ( -0.776 3.028 0.000) 3.126 6.475 ( 0.776 3.028 0.000) 3.126 6.512 ( -0.610 2.035 0.000) 2.124 6.512 ( 0.610 2.035 0.000) 2.124 6.626 ( -1.083 2.003 0.000) 2.277 6.626 ( 1.083 2.003 0.000) 2.277 6.705 ( -0.633 3.554 0.000) 3.610 6.705 ( 0.633 3.554 0.000) 3.610 6.816 ( -1.116 4.127 0.000) 4.275 6.816 ( 1.116 4.127 0.000) 4.275 6.887 ( -2.003 1.006 0.000) 2.242 6.887 ( 2.003 1.006 0.000) 2.242 6.998 ( -1.406 7.052 0.000) 7.190 6.998 ( 1.406 7.052 0.000) 7.190 7.033 ( -3.600 2.464 0.000) 4.362 7.033 ( 3.600 2.464 0.000) 4.362 7.194 ( -2.490 8.045 0.000) 8.422 7.194 ( 2.490 8.045 0.000) 8.422 7.289 ( -1.354 5.979 0.000) 6.131 7.289 ( 1.354 5.979 0.000) 6.131 7.443 ( -4.654 7.274 0.000) 8.636 7.443 ( 4.654 7.274 0.000) 8.636 7.595 ( -1.437 0.057 0.000) 1.438 7.595 ( 1.437 0.057 0.000) 1.438 7.964 ( -1.462 4.030 0.000) 4.287 7.964 ( 1.462 4.030 0.000) 4.287 8.049 ( -3.133 -7.107 0.000) 7.767 8.049 ( 3.133 -7.107 0.000) 7.767 8.415 ( -1.697 -6.139 0.000) 6.369 8.415 ( 1.697 -6.139 0.000) 6.369 8.705 ( -1.213 -4.879 0.000) 5.027 8.705 ( 1.213 -4.879 0.000) 5.027 8.868 ( -2.247 -3.834 0.000) 4.444 8.868 ( 2.247 -3.834 0.000) 4.444 9.265 ( -1.014 -6.309 0.000) 6.390 9.265 ( 1.014 -6.309 0.000) 6.390 9.359 ( -0.220 -8.477 0.000) 8.480 9.359 ( 0.220 -8.477 0.000) 8.480 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 0.000 15.519 0.000) 15.519 1.786 ( 0.000 14.870 0.000) 14.870 1.867 ( 0.000 5.094 0.000) 5.094 1.882 ( 0.000 9.130 0.000) 9.130 1.938 ( 0.000 5.729 0.000) 5.729 2.011 ( 0.000 5.830 0.000) 5.830 2.083 ( 0.000 9.196 0.000) 9.196 2.091 ( 0.000 7.238 0.000) 7.238 2.109 ( 0.000 4.420 0.000) 4.420 2.212 ( 0.000 3.102 0.000) 3.102 2.239 ( 0.000 8.338 0.000) 8.338 2.240 ( 0.000 4.725 0.000) 4.725 2.252 ( 0.000 3.418 0.000) 3.418 2.379 ( 0.000 0.571 0.000) 0.571 2.463 ( 0.000 2.582 0.000) 2.582 2.484 ( 0.000 3.461 0.000) 3.461 2.553 ( 0.000 -0.353 0.000) 0.353 2.623 ( 0.000 4.176 0.000) 4.176 2.653 ( 0.000 0.600 0.000) 0.600 2.805 ( 0.000 3.239 0.000) 3.239 2.963 ( 0.000 -6.026 0.000) 6.026 3.022 ( 0.000 -7.370 0.000) 7.370 3.024 ( 0.000 -8.286 0.000) 8.286 3.215 ( 0.000 -7.898 0.000) 7.898 3.235 ( 0.000 6.916 0.000) 6.916 3.239 ( 0.000 24.273 0.000) 24.273 3.268 ( 0.000 -2.949 0.000) 2.949 3.488 ( 0.000 -9.639 0.000) 9.639 3.542 ( 0.000 1.397 0.000) 1.397 3.570 ( 0.000 5.852 0.000) 5.852 3.642 ( 0.000 15.144 0.000) 15.144 3.651 ( 0.000 8.075 0.000) 8.075 3.793 ( 0.000 14.231 0.000) 14.231 3.817 ( 0.000 4.342 0.000) 4.342 3.850 ( 0.000 11.697 0.000) 11.697 3.876 ( 0.000 9.515 0.000) 9.515 4.687 ( 0.000 4.452 0.000) 4.452 4.705 ( 0.000 2.600 0.000) 2.600 4.795 ( 0.000 0.965 0.000) 0.965 4.895 ( 0.000 1.756 0.000) 1.756 5.067 ( 0.000 -3.782 0.000) 3.782 5.088 ( 0.000 -4.400 0.000) 4.400 5.230 ( 0.000 -9.384 0.000) 9.384 5.310 ( 0.000 -4.938 0.000) 4.938 6.243 ( 0.000 2.980 0.000) 2.980 6.311 ( 0.000 2.474 0.000) 2.474 6.457 ( 0.000 0.304 0.000) 0.304 6.505 ( 0.000 0.072 0.000) 0.072 6.523 ( 0.000 -1.317 0.000) 1.317 6.527 ( 0.000 0.731 0.000) 0.731 6.647 ( 0.000 -1.076 0.000) 1.076 6.735 ( 0.000 1.311 0.000) 1.311 6.754 ( 0.000 -0.037 0.000) 0.037 6.759 ( 0.000 5.271 0.000) 5.271 6.765 ( 0.000 0.812 0.000) 0.812 6.835 ( 0.000 5.618 0.000) 5.618 6.952 ( 0.000 5.536 0.000) 5.536 7.016 ( 0.000 0.903 0.000) 0.903 7.036 ( 0.000 2.498 0.000) 2.498 7.037 ( 0.000 5.850 0.000) 5.850 7.104 ( 0.000 7.463 0.000) 7.463 7.243 ( 0.000 1.734 0.000) 1.734 7.254 ( 0.000 4.748 0.000) 4.748 7.350 ( 0.000 2.246 0.000) 2.246 7.402 ( 0.000 7.353 0.000) 7.353 7.425 ( 0.000 1.033 0.000) 1.033 7.537 ( 0.000 0.682 0.000) 0.682 7.623 ( 0.000 2.798 0.000) 2.798 7.712 ( 0.000 -3.444 0.000) 3.444 7.775 ( 0.000 6.083 0.000) 6.083 7.787 ( 0.000 -3.621 0.000) 3.621 7.802 ( 0.000 -2.491 0.000) 2.491 8.014 ( 0.000 -5.597 0.000) 5.597 8.101 ( 0.000 3.601 0.000) 3.601 8.290 ( 0.000 -2.643 0.000) 2.643 8.324 ( 0.000 -5.865 0.000) 5.865 8.556 ( 0.000 -4.732 0.000) 4.732 8.698 ( 0.000 -1.919 0.000) 1.919 8.722 ( 0.000 -4.563 0.000) 4.563 8.844 ( 0.000 -6.548 0.000) 6.548 9.113 ( 0.000 -5.270 0.000) 5.270 9.170 ( 0.000 -5.453 0.000) 5.453 9.199 ( 0.000 -7.609 0.000) 7.609 9.205 ( 0.000 -6.787 0.000) 6.787 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -0.847 14.195 0.000) 14.220 1.800 ( 0.921 12.684 0.000) 12.718 1.899 ( 2.719 6.297 0.000) 6.859 1.907 ( -6.108 8.576 0.000) 10.529 1.932 ( 3.107 8.281 0.000) 8.844 1.963 ( 1.553 5.584 0.000) 5.796 2.034 ( -2.930 9.931 0.000) 10.354 2.087 ( -0.727 7.422 0.000) 7.457 2.108 ( 0.123 5.912 0.000) 5.914 2.162 ( -1.961 4.514 0.000) 4.921 2.188 ( -2.935 7.975 0.000) 8.498 2.217 ( -4.482 3.216 0.000) 5.516 2.329 ( 2.862 1.209 0.000) 3.107 2.387 ( 1.341 1.531 0.000) 2.035 2.455 ( -0.047 1.334 0.000) 1.335 2.522 ( -1.990 0.207 0.000) 2.000 2.543 ( 4.922 3.216 0.000) 5.879 2.548 ( -5.628 1.564 0.000) 5.842 2.608 ( -2.239 1.528 0.000) 2.711 2.780 ( -3.592 3.107 0.000) 4.749 2.991 ( 2.108 -3.663 0.000) 4.226 3.083 ( 8.570 -3.426 0.000) 9.229 3.125 ( -4.446 0.935 0.000) 4.544 3.169 ( 7.269 -7.191 0.000) 10.225 3.262 ( 2.657 11.319 0.000) 11.627 3.300 ( 2.166 -1.349 0.000) 2.551 3.320 ( 4.489 8.270 0.000) 9.409 3.451 ( -3.640 -4.638 0.000) 5.896 3.507 ( -3.680 -1.045 0.000) 3.826 3.547 ( -2.264 6.205 0.000) 6.605 3.604 ( -2.030 4.309 0.000) 4.763 3.616 ( -2.802 7.818 0.000) 8.305 3.814 ( 1.668 13.551 0.000) 13.654 3.853 ( 0.026 11.159 0.000) 11.159 3.859 ( 2.657 9.668 0.000) 10.027 3.887 ( 0.923 11.264 0.000) 11.302 4.702 ( 1.385 4.068 0.000) 4.297 4.723 ( 1.767 2.245 0.000) 2.857 4.779 ( -1.476 1.775 0.000) 2.309 4.851 ( -3.435 0.916 0.000) 3.555 5.081 ( 2.035 -4.182 0.000) 4.651 5.144 ( 3.857 -4.306 0.000) 5.781 5.204 ( -2.360 -8.535 0.000) 8.855 5.287 ( -2.155 -4.792 0.000) 5.254 6.283 ( 3.330 2.596 0.000) 4.223 6.348 ( 2.433 1.905 0.000) 3.090 6.455 ( 0.753 1.409 0.000) 1.597 6.518 ( 0.148 0.600 0.000) 0.618 6.543 ( 2.286 -0.746 0.000) 2.404 6.544 ( 0.793 0.601 0.000) 0.995 6.639 ( -0.699 -1.315 0.000) 1.489 6.683 ( -3.600 3.074 0.000) 4.734 6.750 ( 0.073 0.551 0.000) 0.556 6.753 ( 1.337 2.455 0.000) 2.796 6.812 ( 1.869 0.584 0.000) 1.958 6.870 ( 2.393 4.671 0.000) 5.248 6.932 ( -1.362 4.524 0.000) 4.725 6.954 ( -3.594 1.242 0.000) 3.803 7.051 ( 1.110 3.451 0.000) 3.625 7.076 ( 1.428 4.420 0.000) 4.645 7.113 ( 1.240 7.210 0.000) 7.316 7.230 ( -2.209 4.025 0.000) 4.591 7.295 ( 3.750 1.776 0.000) 4.150 7.346 ( -0.071 2.377 0.000) 2.378 7.347 ( -4.332 6.311 0.000) 7.654 7.414 ( -1.297 2.902 0.000) 3.179 7.481 ( -3.104 1.139 0.000) 3.306 7.579 ( -1.262 1.879 0.000) 2.264 7.678 ( -5.480 -0.735 0.000) 5.530 7.699 ( -4.065 2.994 0.000) 5.049 7.831 ( 4.405 -5.347 0.000) 6.928 7.906 ( 5.432 -0.111 0.000) 5.433 7.996 ( -1.532 -4.839 0.000) 5.076 8.081 ( -1.737 3.041 0.000) 3.502 8.295 ( 0.447 -3.276 0.000) 3.306 8.319 ( -0.466 -5.676 0.000) 5.695 8.583 ( 2.178 -3.807 0.000) 4.386 8.670 ( -1.799 -2.771 0.000) 3.304 8.751 ( 1.901 -3.671 0.000) 4.134 8.827 ( -1.469 -5.635 0.000) 5.823 9.126 ( 1.050 -5.254 0.000) 5.357 9.167 ( -0.480 -5.447 0.000) 5.468 9.201 ( 0.200 -7.377 0.000) 7.380 9.205 ( 0.101 -6.810 0.000) 6.811 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -3.239 10.792 0.000) 11.267 1.757 ( 3.239 10.792 0.000) 11.267 1.890 ( -3.368 12.614 0.000) 13.055 1.890 ( 3.368 12.614 0.000) 13.055 1.973 ( -1.939 6.748 0.000) 7.021 1.973 ( 1.939 6.748 0.000) 7.021 2.067 ( -2.814 4.892 0.000) 5.644 2.067 ( 2.814 4.892 0.000) 5.644 2.110 ( -1.906 5.769 0.000) 6.076 2.110 ( 1.906 5.769 0.000) 6.076 2.147 ( -1.819 6.672 0.000) 6.915 2.147 ( 1.819 6.672 0.000) 6.915 2.385 ( -2.983 1.852 0.000) 3.512 2.385 ( 2.983 1.852 0.000) 3.512 2.449 ( -2.709 0.212 0.000) 2.718 2.449 ( 2.709 0.212 0.000) 2.718 2.549 ( -3.100 1.724 0.000) 3.547 2.549 ( 3.100 1.724 0.000) 3.547 2.673 ( -6.148 2.125 0.000) 6.504 2.673 ( 6.148 2.125 0.000) 6.504 3.046 ( -2.964 1.207 0.000) 3.200 3.046 ( 2.964 1.207 0.000) 3.200 3.239 ( -3.488 -3.692 0.000) 5.079 3.239 ( 3.488 -3.692 0.000) 5.079 3.318 ( -0.397 2.447 0.000) 2.479 3.318 ( 0.397 2.447 0.000) 2.479 3.395 ( -5.524 2.744 0.000) 6.168 3.395 ( 5.524 2.744 0.000) 6.168 3.458 ( -5.647 5.476 0.000) 7.866 3.458 ( 5.647 5.476 0.000) 7.866 3.583 ( -0.057 0.378 0.000) 0.383 3.583 ( 0.057 0.378 0.000) 0.383 3.844 ( -0.966 12.220 0.000) 12.258 3.844 ( 0.966 12.220 0.000) 12.258 3.895 ( -0.580 12.224 0.000) 12.237 3.895 ( 0.580 12.224 0.000) 12.237 4.740 ( -2.045 3.129 0.000) 3.738 4.740 ( 2.045 3.129 0.000) 3.738 4.777 ( -3.314 1.257 0.000) 3.545 4.777 ( 3.314 1.257 0.000) 3.545 5.141 ( -3.316 -6.375 0.000) 7.186 5.141 ( 3.316 -6.375 0.000) 7.186 5.225 ( -3.625 -4.462 0.000) 5.749 5.225 ( 3.625 -4.462 0.000) 5.749 6.350 ( -2.258 1.811 0.000) 2.894 6.350 ( 2.258 1.811 0.000) 2.894 6.508 ( -2.964 1.827 0.000) 3.481 6.508 ( 2.964 1.827 0.000) 3.481 6.548 ( -1.232 0.928 0.000) 1.543 6.548 ( 1.232 0.928 0.000) 1.543 6.641 ( -0.771 -0.103 0.000) 0.778 6.641 ( 0.771 -0.103 0.000) 0.778 6.757 ( -0.713 1.312 0.000) 1.493 6.757 ( 0.713 1.312 0.000) 1.493 6.868 ( -3.411 1.470 0.000) 3.714 6.868 ( 3.411 1.470 0.000) 3.714 6.915 ( -0.608 2.460 0.000) 2.534 6.915 ( 0.608 2.460 0.000) 2.534 7.081 ( -1.186 3.359 0.000) 3.563 7.081 ( 1.186 3.359 0.000) 3.563 7.156 ( -3.439 7.313 0.000) 8.081 7.156 ( 3.439 7.313 0.000) 8.081 7.312 ( -1.072 2.839 0.000) 3.034 7.312 ( 1.072 2.839 0.000) 3.034 7.369 ( -2.140 3.135 0.000) 3.796 7.369 ( 2.140 3.135 0.000) 3.796 7.525 ( -6.829 0.618 0.000) 6.857 7.525 ( 6.829 0.618 0.000) 6.857 7.616 ( -3.377 2.383 0.000) 4.133 7.616 ( 3.377 2.383 0.000) 4.133 7.920 ( -3.550 -5.743 0.000) 6.752 7.920 ( 3.550 -5.743 0.000) 6.752 8.026 ( -3.613 1.853 0.000) 4.061 8.026 ( 3.613 1.853 0.000) 4.061 8.306 ( -0.647 -4.674 0.000) 4.719 8.306 ( 0.647 -4.674 0.000) 4.719 8.630 ( -2.135 -2.905 0.000) 3.605 8.630 ( 2.135 -2.905 0.000) 3.605 8.791 ( -1.854 -4.207 0.000) 4.597 8.791 ( 1.854 -4.207 0.000) 4.597 9.149 ( -1.077 -5.349 0.000) 5.456 9.149 ( 1.077 -5.349 0.000) 5.456 9.206 ( -0.142 -6.967 0.000) 6.969 9.206 ( 0.142 -6.967 0.000) 6.969 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 0.000 6.970 0.000) 6.970 2.012 ( 0.000 8.046 0.000) 8.046 2.028 ( 0.000 10.082 0.000) 10.082 2.036 ( 0.000 4.307 0.000) 4.307 2.052 ( 0.000 8.030 0.000) 8.030 2.153 ( 0.000 7.944 0.000) 7.944 2.194 ( 0.000 4.120 0.000) 4.120 2.209 ( 0.000 5.316 0.000) 5.316 2.239 ( 0.000 6.359 0.000) 6.359 2.253 ( 0.000 1.219 0.000) 1.219 2.300 ( 0.000 1.209 0.000) 1.209 2.317 ( 0.000 2.448 0.000) 2.448 2.382 ( 0.000 -0.577 0.000) 0.577 2.402 ( 0.000 7.451 0.000) 7.451 2.487 ( 0.000 -0.165 0.000) 0.165 2.526 ( 0.000 0.562 0.000) 0.562 2.539 ( 0.000 -0.125 0.000) 0.125 2.642 ( 0.000 -1.495 0.000) 1.495 2.657 ( 0.000 -1.213 0.000) 1.213 2.730 ( 0.000 -7.778 0.000) 7.778 2.844 ( 0.000 -3.213 0.000) 3.213 2.862 ( 0.000 -6.968 0.000) 6.968 2.948 ( 0.000 -0.283 0.000) 0.283 3.058 ( 0.000 -7.353 0.000) 7.353 3.169 ( 0.000 -5.967 0.000) 5.967 3.244 ( 0.000 -13.176 0.000) 13.176 3.363 ( 0.000 5.335 0.000) 5.335 3.520 ( 0.000 -1.906 0.000) 1.906 3.682 ( 0.000 19.016 0.000) 19.016 3.691 ( 0.000 4.887 0.000) 4.887 3.741 ( 0.000 2.482 0.000) 2.482 3.903 ( 0.000 9.755 0.000) 9.755 3.968 ( 0.000 8.784 0.000) 8.784 4.046 ( 0.000 10.618 0.000) 10.618 4.082 ( 0.000 10.670 0.000) 10.670 4.095 ( 0.000 10.598 0.000) 10.598 4.757 ( 0.000 2.467 0.000) 2.467 4.781 ( 0.000 4.483 0.000) 4.483 4.820 ( 0.000 1.356 0.000) 1.356 4.908 ( 0.000 -0.849 0.000) 0.849 5.009 ( 0.000 -1.590 0.000) 1.590 5.019 ( 0.000 -2.425 0.000) 2.425 5.075 ( 0.000 -5.890 0.000) 5.890 5.202 ( 0.000 -5.677 0.000) 5.677 6.316 ( 0.000 4.216 0.000) 4.216 6.368 ( 0.000 3.122 0.000) 3.122 6.477 ( 0.000 2.063 0.000) 2.063 6.496 ( 0.000 -1.000 0.000) 1.000 6.499 ( 0.000 -1.276 0.000) 1.276 6.529 ( 0.000 -0.176 0.000) 0.176 6.609 ( 0.000 -2.544 0.000) 2.544 6.709 ( 0.000 -2.984 0.000) 2.984 6.767 ( 0.000 1.547 0.000) 1.547 6.795 ( 0.000 1.900 0.000) 1.900 6.839 ( 0.000 2.664 0.000) 2.664 6.909 ( 0.000 0.689 0.000) 0.689 7.056 ( 0.000 4.140 0.000) 4.140 7.056 ( 0.000 4.915 0.000) 4.915 7.095 ( 0.000 3.623 0.000) 3.623 7.137 ( 0.000 4.168 0.000) 4.168 7.225 ( 0.000 4.826 0.000) 4.826 7.246 ( 0.000 -0.937 0.000) 0.937 7.304 ( 0.000 0.912 0.000) 0.912 7.383 ( 0.000 0.795 0.000) 0.795 7.402 ( 0.000 -2.246 0.000) 2.246 7.476 ( 0.000 -5.665 0.000) 5.665 7.532 ( 0.000 4.718 0.000) 4.718 7.669 ( 0.000 0.873 0.000) 0.873 7.673 ( 0.000 -0.094 0.000) 0.094 7.724 ( 0.000 -1.954 0.000) 1.954 7.787 ( 0.000 0.704 0.000) 0.704 7.874 ( 0.000 3.010 0.000) 3.010 7.932 ( 0.000 -1.521 0.000) 1.521 8.132 ( 0.000 -0.222 0.000) 0.222 8.219 ( 0.000 -4.746 0.000) 4.746 8.226 ( 0.000 -4.195 0.000) 4.195 8.499 ( 0.000 -1.007 0.000) 1.007 8.644 ( 0.000 -3.323 0.000) 3.323 8.654 ( 0.000 -2.577 0.000) 2.577 8.708 ( 0.000 -6.968 0.000) 6.968 9.032 ( 0.000 -2.998 0.000) 2.998 9.075 ( 0.000 -4.923 0.000) 4.923 9.076 ( 0.000 -3.969 0.000) 3.969 9.090 ( 0.000 -4.779 0.000) 4.779 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -1.578 7.616 0.000) 7.778 1.975 ( -2.929 6.126 0.000) 6.791 2.028 ( 2.042 7.656 0.000) 7.923 2.030 ( 0.102 3.492 0.000) 3.493 2.092 ( 1.367 6.881 0.000) 7.015 2.119 ( -1.151 9.081 0.000) 9.154 2.202 ( 0.497 4.936 0.000) 4.961 2.213 ( -2.184 7.655 0.000) 7.961 2.229 ( 0.830 6.260 0.000) 6.315 2.258 ( -3.489 1.602 0.000) 3.839 2.268 ( -0.735 5.616 0.000) 5.663 2.339 ( 2.817 -0.271 0.000) 2.830 2.343 ( -3.059 7.134 0.000) 7.762 2.399 ( 1.482 -0.800 0.000) 1.685 2.471 ( -1.717 1.029 0.000) 2.001 2.534 ( -2.668 -1.864 0.000) 3.254 2.535 ( 0.926 1.006 0.000) 1.367 2.580 ( 0.583 0.779 0.000) 0.973 2.656 ( -0.927 2.353 0.000) 2.529 2.786 ( -3.540 -1.127 0.000) 3.715 2.859 ( 7.272 -8.569 0.000) 11.239 2.941 ( 6.147 -8.170 0.000) 10.224 3.052 ( 6.930 -3.964 0.000) 7.983 3.066 ( 0.896 -5.329 0.000) 5.404 3.154 ( -0.736 -7.813 0.000) 7.847 3.266 ( 1.334 -10.894 0.000) 10.975 3.310 ( -4.653 1.066 0.000) 4.774 3.435 ( -6.211 -3.842 0.000) 7.303 3.685 ( -0.369 6.771 0.000) 6.781 3.686 ( 0.573 16.372 0.000) 16.382 3.760 ( 0.206 5.223 0.000) 5.227 3.793 ( -5.753 9.827 0.000) 11.387 4.033 ( 2.655 9.606 0.000) 9.967 4.076 ( -0.068 10.715 0.000) 10.715 4.095 ( 3.350 10.548 0.000) 11.067 4.120 ( 1.554 10.469 0.000) 10.584 4.766 ( 0.824 2.563 0.000) 2.692 4.792 ( 1.000 3.843 0.000) 3.971 4.810 ( -0.884 1.421 0.000) 1.673 4.871 ( -2.516 0.773 0.000) 2.632 5.018 ( 0.818 -2.225 0.000) 2.370 5.065 ( -0.928 -5.191 0.000) 5.273 5.066 ( 3.378 -3.356 0.000) 4.762 5.185 ( -1.688 -5.361 0.000) 5.620 6.344 ( 2.371 3.595 0.000) 4.307 6.388 ( 1.185 2.183 0.000) 2.484 6.497 ( 2.045 2.398 0.000) 3.152 6.515 ( 1.400 -0.751 0.000) 1.588 6.523 ( 2.091 -0.804 0.000) 2.240 6.557 ( 2.505 0.513 0.000) 2.557 6.605 ( -0.482 -1.908 0.000) 1.968 6.719 ( -2.383 0.012 0.000) 2.383 6.757 ( -0.644 0.830 0.000) 1.051 6.767 ( 1.337 -0.045 0.000) 1.338 6.824 ( -1.780 0.562 0.000) 1.866 6.915 ( -0.364 -1.318 0.000) 1.367 7.009 ( -2.492 5.249 0.000) 5.810 7.018 ( -1.970 4.208 0.000) 4.646 7.134 ( 1.552 4.860 0.000) 5.102 7.152 ( 0.003 2.772 0.000) 2.772 7.219 ( 1.696 2.037 0.000) 2.651 7.282 ( -0.602 1.964 0.000) 2.054 7.295 ( 1.952 0.879 0.000) 2.141 7.387 ( 1.369 0.641 0.000) 1.512 7.419 ( 0.366 0.310 0.000) 0.480 7.450 ( -1.500 -3.338 0.000) 3.660 7.458 ( -6.424 2.785 0.000) 7.002 7.621 ( -1.423 1.056 0.000) 1.772 7.654 ( -4.824 -0.738 0.000) 4.880 7.741 ( -3.399 1.774 0.000) 3.834 7.752 ( 3.727 -2.217 0.000) 4.336 7.882 ( -1.410 -3.060 0.000) 3.369 7.959 ( 3.571 1.815 0.000) 4.006 8.107 ( -2.201 -0.056 0.000) 2.202 8.220 ( 0.149 -4.430 0.000) 4.432 8.226 ( 0.017 -4.087 0.000) 4.087 8.535 ( 2.757 -1.053 0.000) 2.951 8.621 ( -1.292 -2.119 0.000) 2.481 8.680 ( 1.429 -3.606 0.000) 3.879 8.709 ( 0.000 -6.077 0.000) 6.077 9.043 ( 0.867 -3.170 0.000) 3.287 9.073 ( -0.373 -3.912 0.000) 3.930 9.081 ( 0.491 -4.805 0.000) 4.830 9.092 ( 0.155 -4.668 0.000) 4.670 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -0.641 6.820 0.000) 6.850 1.932 ( 0.641 6.820 0.000) 6.850 2.062 ( -2.655 2.828 0.000) 3.879 2.062 ( 2.655 2.828 0.000) 3.879 2.089 ( -2.402 7.375 0.000) 7.756 2.089 ( 2.402 7.375 0.000) 7.756 2.197 ( -0.785 7.649 0.000) 7.690 2.197 ( 0.785 7.649 0.000) 7.690 2.219 ( -0.173 5.747 0.000) 5.750 2.219 ( 0.173 5.747 0.000) 5.750 2.291 ( -2.189 7.022 0.000) 7.356 2.291 ( 2.189 7.022 0.000) 7.356 2.399 ( -2.513 -0.188 0.000) 2.520 2.399 ( 2.513 -0.188 0.000) 2.520 2.463 ( -2.513 1.486 0.000) 2.919 2.463 ( 2.513 1.486 0.000) 2.919 2.575 ( -2.217 0.545 0.000) 2.283 2.575 ( 2.217 0.545 0.000) 2.283 2.695 ( -4.406 0.831 0.000) 4.483 2.695 ( 4.406 0.831 0.000) 4.483 2.981 ( -2.840 -8.168 0.000) 8.648 2.981 ( 2.840 -8.168 0.000) 8.648 3.118 ( -2.810 -5.483 0.000) 6.161 3.118 ( 2.810 -5.483 0.000) 6.161 3.195 ( -5.780 -6.564 0.000) 8.746 3.195 ( 5.780 -6.564 0.000) 8.746 3.315 ( -4.430 -6.606 0.000) 7.953 3.315 ( 4.430 -6.606 0.000) 7.953 3.688 ( -0.906 10.715 0.000) 10.753 3.688 ( 0.906 10.715 0.000) 10.753 3.739 ( -1.123 9.356 0.000) 9.423 3.739 ( 1.123 9.356 0.000) 9.423 4.070 ( -0.888 10.486 0.000) 10.523 4.070 ( 0.888 10.486 0.000) 10.523 4.137 ( -0.425 10.330 0.000) 10.339 4.137 ( 0.425 10.330 0.000) 10.339 4.787 ( -1.162 2.062 0.000) 2.367 4.787 ( 1.162 2.062 0.000) 2.367 4.823 ( -1.962 2.614 0.000) 3.268 4.823 ( 1.962 2.614 0.000) 3.268 5.041 ( -1.251 -3.613 0.000) 3.824 5.041 ( 1.251 -3.613 0.000) 3.824 5.135 ( -3.002 -4.529 0.000) 5.434 5.135 ( 3.002 -4.529 0.000) 5.434 6.389 ( -1.303 2.231 0.000) 2.584 6.389 ( 1.303 2.231 0.000) 2.584 6.541 ( -0.288 -1.606 0.000) 1.632 6.541 ( 0.288 -1.606 0.000) 1.632 6.560 ( -1.787 3.383 0.000) 3.826 6.560 ( 1.787 3.383 0.000) 3.826 6.639 ( -3.551 0.185 0.000) 3.556 6.639 ( 3.551 0.185 0.000) 3.556 6.763 ( -1.908 -0.379 0.000) 1.945 6.763 ( 1.908 -0.379 0.000) 1.945 6.856 ( -4.455 -2.239 0.000) 4.986 6.856 ( 4.455 -2.239 0.000) 4.986 6.995 ( -0.448 4.851 0.000) 4.871 6.995 ( 0.448 4.851 0.000) 4.871 7.147 ( -0.161 2.664 0.000) 2.668 7.147 ( 0.161 2.664 0.000) 2.668 7.270 ( -1.650 3.589 0.000) 3.950 7.270 ( 1.650 3.589 0.000) 3.950 7.332 ( -3.634 1.508 0.000) 3.934 7.332 ( 3.634 1.508 0.000) 3.934 7.419 ( -0.340 1.370 0.000) 1.412 7.419 ( 0.340 1.370 0.000) 1.412 7.494 ( -6.486 -2.969 0.000) 7.133 7.494 ( 6.486 -2.969 0.000) 7.133 7.670 ( -2.983 2.768 0.000) 4.069 7.670 ( 2.983 2.768 0.000) 4.069 7.827 ( -3.354 -3.830 0.000) 5.091 7.827 ( 3.354 -3.830 0.000) 5.091 8.043 ( -3.860 0.563 0.000) 3.901 8.043 ( 3.860 0.563 0.000) 3.901 8.224 ( -0.189 -4.049 0.000) 4.053 8.224 ( 0.189 -4.049 0.000) 4.053 8.588 ( -2.046 -1.338 0.000) 2.445 8.588 ( 2.046 -1.338 0.000) 2.445 8.703 ( -0.669 -4.597 0.000) 4.646 8.703 ( 0.669 -4.597 0.000) 4.646 9.061 ( -0.783 -3.554 0.000) 3.639 9.061 ( 0.783 -3.554 0.000) 3.639 9.091 ( -0.328 -4.656 0.000) 4.668 9.091 ( 0.328 -4.656 0.000) 4.668 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 0.000 7.015 0.000) 7.015 2.106 ( 0.000 2.626 0.000) 2.626 2.114 ( 0.000 2.397 0.000) 2.397 2.169 ( 0.000 2.243 0.000) 2.243 2.189 ( 0.000 6.633 0.000) 6.633 2.242 ( 0.000 1.879 0.000) 1.879 2.261 ( 0.000 0.144 0.000) 0.144 2.266 ( 0.000 2.757 0.000) 2.757 2.302 ( 0.000 -0.644 0.000) 0.644 2.315 ( 0.000 1.036 0.000) 1.036 2.320 ( 0.000 -5.165 0.000) 5.165 2.320 ( 0.000 -2.045 0.000) 2.045 2.353 ( 0.000 8.047 0.000) 8.047 2.463 ( 0.000 0.075 0.000) 0.075 2.471 ( 0.000 -0.787 0.000) 0.787 2.486 ( 0.000 -4.863 0.000) 4.863 2.590 ( 0.000 2.916 0.000) 2.916 2.614 ( 0.000 -1.298 0.000) 1.298 2.614 ( 0.000 -0.892 0.000) 0.892 2.625 ( 0.000 -2.443 0.000) 2.443 2.815 ( 0.000 3.913 0.000) 3.913 2.858 ( 0.000 3.165 0.000) 3.165 2.938 ( 0.000 -4.963 0.000) 4.963 2.949 ( 0.000 -2.454 0.000) 2.454 3.015 ( 0.000 -6.886 0.000) 6.886 3.053 ( 0.000 -5.263 0.000) 5.263 3.439 ( 0.000 2.633 0.000) 2.633 3.481 ( 0.000 -1.962 0.000) 1.962 3.756 ( 0.000 1.837 0.000) 1.837 3.768 ( 0.000 0.445 0.000) 0.445 3.954 ( 0.000 8.280 0.000) 8.280 4.015 ( 0.000 1.596 0.000) 1.596 4.120 ( 0.000 6.067 0.000) 6.067 4.171 ( 0.000 1.705 0.000) 1.705 4.237 ( 0.000 4.535 0.000) 4.535 4.244 ( 0.000 3.930 0.000) 3.930 4.798 ( 0.000 1.822 0.000) 1.822 4.826 ( 0.000 -0.379 0.000) 0.379 4.844 ( 0.000 1.225 0.000) 1.225 4.874 ( 0.000 -1.893 0.000) 1.893 4.995 ( 0.000 -0.197 0.000) 0.197 4.998 ( 0.000 -0.199 0.000) 0.199 5.029 ( 0.000 1.527 0.000) 1.527 5.099 ( 0.000 -4.732 0.000) 4.732 6.399 ( 0.000 4.032 0.000) 4.032 6.423 ( 0.000 2.465 0.000) 2.465 6.464 ( 0.000 -2.485 0.000) 2.485 6.467 ( 0.000 -1.955 0.000) 1.955 6.532 ( 0.000 0.676 0.000) 0.676 6.542 ( 0.000 4.395 0.000) 4.395 6.560 ( 0.000 -2.163 0.000) 2.163 6.634 ( 0.000 -4.533 0.000) 4.533 6.814 ( 0.000 3.064 0.000) 3.064 6.833 ( 0.000 1.845 0.000) 1.845 6.859 ( 0.000 -0.442 0.000) 0.442 6.876 ( 0.000 -2.997 0.000) 2.997 7.140 ( 0.000 3.562 0.000) 3.562 7.153 ( 0.000 4.393 0.000) 4.393 7.171 ( 0.000 2.589 0.000) 2.589 7.190 ( 0.000 0.818 0.000) 0.818 7.225 ( 0.000 0.116 0.000) 0.116 7.277 ( 0.000 -0.912 0.000) 0.912 7.311 ( 0.000 0.463 0.000) 0.463 7.346 ( 0.000 -2.961 0.000) 2.961 7.376 ( 0.000 -2.539 0.000) 2.539 7.379 ( 0.000 -0.936 0.000) 0.936 7.592 ( 0.000 2.101 0.000) 2.101 7.637 ( 0.000 -2.553 0.000) 2.553 7.703 ( 0.000 2.149 0.000) 2.149 7.724 ( 0.000 0.148 0.000) 0.148 7.812 ( 0.000 1.644 0.000) 1.644 7.850 ( 0.000 -2.287 0.000) 2.287 8.006 ( 0.000 5.898 0.000) 5.898 8.120 ( 0.000 -0.199 0.000) 0.199 8.125 ( 0.000 -5.899 0.000) 5.899 8.144 ( 0.000 -2.717 0.000) 2.717 8.512 ( 0.000 2.243 0.000) 2.243 8.586 ( 0.000 -5.186 0.000) 5.186 8.599 ( 0.000 -0.981 0.000) 0.981 8.608 ( 0.000 -1.702 0.000) 1.702 8.996 ( 0.000 -0.674 0.000) 0.674 9.008 ( 0.000 -1.981 0.000) 1.981 9.021 ( 0.000 -1.492 0.000) 1.492 9.024 ( 0.000 -1.838 0.000) 1.838 ======================= Grid point 31 (20/63) ======================= q-point: ( 0.25 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( -2.886 2.406 0.000) 3.757 2.071 ( -2.579 5.346 0.000) 5.936 2.073 ( -1.647 0.793 0.000) 1.828 2.140 ( -2.845 -0.504 0.000) 2.889 2.187 ( 0.434 6.601 0.000) 6.616 2.250 ( -0.251 4.515 0.000) 4.522 2.281 ( 1.254 3.198 0.000) 3.435 2.303 ( 0.384 1.364 0.000) 1.417 2.305 ( -0.804 -0.653 0.000) 1.035 2.314 ( -0.246 1.386 0.000) 1.408 2.321 ( 2.053 -0.602 0.000) 2.139 2.321 ( 0.117 -3.237 0.000) 3.239 2.402 ( 4.584 7.663 0.000) 8.929 2.464 ( 0.712 3.270 0.000) 3.347 2.499 ( 1.198 -1.953 0.000) 2.291 2.503 ( 2.446 0.100 0.000) 2.448 2.563 ( -1.235 3.923 0.000) 4.113 2.584 ( -1.597 0.275 0.000) 1.620 2.637 ( 1.215 -4.565 0.000) 4.724 2.686 ( 1.912 -7.620 0.000) 7.857 2.823 ( 1.654 5.015 0.000) 5.281 2.868 ( 0.672 1.968 0.000) 2.080 2.955 ( 1.305 -5.587 0.000) 5.738 2.963 ( 0.728 -7.171 0.000) 7.208 3.044 ( 3.431 -1.425 0.000) 3.715 3.091 ( 3.281 -5.938 0.000) 6.784 3.331 ( -8.677 1.334 0.000) 8.779 3.370 ( -8.164 -2.710 0.000) 8.602 3.788 ( 2.261 3.485 0.000) 4.155 3.817 ( 2.667 0.641 0.000) 2.743 3.907 ( -3.183 5.935 0.000) 6.734 3.928 ( -5.167 3.390 0.000) 6.179 4.184 ( 3.459 5.410 0.000) 6.421 4.222 ( 3.225 2.126 0.000) 3.863 4.238 ( 0.177 5.125 0.000) 5.128 4.259 ( 0.960 3.178 0.000) 3.320 4.809 ( 0.917 1.797 0.000) 2.017 4.832 ( 0.584 -0.092 0.000) 0.591 4.839 ( -0.446 1.587 0.000) 1.648 4.868 ( -0.599 -1.117 0.000) 1.268 4.998 ( 0.491 0.257 0.000) 0.554 5.018 ( 1.603 -1.614 0.000) 2.274 5.024 ( -0.444 1.290 0.000) 1.364 5.087 ( -1.089 -4.394 0.000) 4.527 6.418 ( 1.410 3.722 0.000) 3.980 6.432 ( 0.645 2.304 0.000) 2.393 6.478 ( 0.922 -2.220 0.000) 2.404 6.483 ( 1.311 -2.641 0.000) 2.949 6.563 ( 3.050 0.326 0.000) 3.067 6.576 ( 1.776 -0.977 0.000) 2.027 6.582 ( 3.325 4.568 0.000) 5.650 6.670 ( 2.741 -4.085 0.000) 4.919 6.789 ( -3.434 1.750 0.000) 3.855 6.794 ( -1.804 2.963 0.000) 3.468 6.819 ( -3.542 -1.050 0.000) 3.694 6.862 ( -1.757 -3.517 0.000) 3.932 7.101 ( -1.581 4.263 0.000) 4.547 7.108 ( -2.309 4.250 0.000) 4.837 7.165 ( -1.942 -1.388 0.000) 2.387 7.180 ( -1.451 -3.311 0.000) 3.615 7.240 ( 3.453 4.881 0.000) 5.979 7.332 ( 1.879 3.162 0.000) 3.679 7.332 ( 3.456 -2.826 0.000) 4.464 7.359 ( 0.006 1.303 0.000) 1.303 7.392 ( 2.253 -2.555 0.000) 3.407 7.402 ( 1.188 -1.785 0.000) 2.144 7.512 ( -6.624 2.712 0.000) 7.158 7.572 ( -6.154 -3.426 0.000) 7.044 7.696 ( 0.058 2.477 0.000) 2.478 7.728 ( 0.918 -0.940 0.000) 1.314 7.777 ( -2.782 1.993 0.000) 3.423 7.822 ( -2.424 -2.676 0.000) 3.610 8.029 ( 1.880 4.797 0.000) 5.153 8.106 ( -1.235 0.665 0.000) 1.403 8.132 ( 0.548 -5.362 0.000) 5.390 8.145 ( 0.037 -3.138 0.000) 3.138 8.541 ( 2.221 1.693 0.000) 2.792 8.596 ( -0.274 -0.189 0.000) 0.333 8.602 ( 1.262 -4.473 0.000) 4.647 8.618 ( 0.622 -2.374 0.000) 2.454 9.004 ( 0.614 -0.776 0.000) 0.990 9.015 ( 0.567 -1.957 0.000) 2.037 9.021 ( -0.081 -1.303 0.000) 1.306 9.026 ( 0.164 -1.906 0.000) 1.913 ======================= Grid point 32 (21/63) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( -0.588 3.651 0.000) 3.698 2.031 ( 0.588 3.651 0.000) 3.698 2.078 ( -2.100 -0.948 0.000) 2.304 2.078 ( 2.100 -0.948 0.000) 2.304 2.219 ( -2.119 5.920 0.000) 6.288 2.219 ( 2.119 5.920 0.000) 6.288 2.301 ( -0.322 0.213 0.000) 0.386 2.301 ( 0.322 0.213 0.000) 0.386 2.304 ( -0.840 3.051 0.000) 3.165 2.304 ( 0.840 3.051 0.000) 3.165 2.331 ( -0.531 -1.353 0.000) 1.453 2.331 ( 0.531 -1.353 0.000) 1.453 2.487 ( -0.737 7.976 0.000) 8.010 2.487 ( 0.737 7.976 0.000) 8.010 2.507 ( -1.106 3.354 0.000) 3.532 2.507 ( 1.106 3.354 0.000) 3.532 2.562 ( -0.949 -1.431 0.000) 1.717 2.562 ( 0.949 -1.431 0.000) 1.717 2.671 ( -2.019 -6.164 0.000) 6.487 2.671 ( 2.019 -6.164 0.000) 6.487 2.868 ( -1.199 0.814 0.000) 1.449 2.868 ( 1.199 0.814 0.000) 1.449 2.973 ( -0.072 -7.728 0.000) 7.728 2.973 ( 0.072 -7.728 0.000) 7.728 3.152 ( -7.186 0.597 0.000) 7.210 3.152 ( 7.186 0.597 0.000) 7.210 3.202 ( -7.310 -4.464 0.000) 8.566 3.202 ( 7.310 -4.464 0.000) 8.566 3.838 ( -2.918 4.469 0.000) 5.338 3.838 ( 2.918 4.469 0.000) 5.338 3.859 ( -1.836 2.506 0.000) 3.107 3.859 ( 1.836 2.506 0.000) 3.107 4.233 ( -1.077 5.472 0.000) 5.576 4.233 ( 1.077 5.472 0.000) 5.576 4.265 ( -0.741 2.444 0.000) 2.554 4.265 ( 0.741 2.444 0.000) 2.554 4.827 ( -0.697 1.838 0.000) 1.966 4.827 ( 0.697 1.838 0.000) 1.966 4.850 ( -1.039 -0.133 0.000) 1.048 4.850 ( 1.039 -0.133 0.000) 1.048 5.012 ( -0.701 0.760 0.000) 1.034 5.012 ( 0.701 0.760 0.000) 1.034 5.056 ( -1.797 -3.343 0.000) 3.795 5.056 ( 1.797 -3.343 0.000) 3.795 6.438 ( -0.298 2.785 0.000) 2.800 6.438 ( 0.298 2.785 0.000) 2.800 6.495 ( -0.367 -2.847 0.000) 2.871 6.495 ( 0.367 -2.847 0.000) 2.871 6.627 ( -1.183 2.725 0.000) 2.971 6.627 ( 1.183 2.725 0.000) 2.971 6.647 ( -4.444 0.295 0.000) 4.454 6.647 ( 4.444 0.295 0.000) 4.454 6.758 ( -0.003 0.475 0.000) 0.475 6.758 ( 0.003 0.475 0.000) 0.475 6.798 ( -3.770 -3.193 0.000) 4.941 6.798 ( 3.770 -3.193 0.000) 4.941 7.085 ( -0.009 4.149 0.000) 4.149 7.085 ( 0.009 4.149 0.000) 4.149 7.151 ( -0.760 -2.202 0.000) 2.330 7.151 ( 0.760 -2.202 0.000) 2.330 7.328 ( -3.712 3.749 0.000) 5.275 7.328 ( 3.712 3.749 0.000) 5.275 7.389 ( -3.098 2.992 0.000) 4.307 7.389 ( 3.098 2.992 0.000) 4.307 7.405 ( -1.931 -3.181 0.000) 3.721 7.405 ( 1.931 -3.181 0.000) 3.721 7.437 ( -4.290 -2.087 0.000) 4.770 7.437 ( 4.290 -2.087 0.000) 4.770 7.720 ( -2.213 2.335 0.000) 3.217 7.720 ( 2.213 2.335 0.000) 3.217 7.766 ( -2.567 -2.540 0.000) 3.611 7.766 ( 2.567 -2.540 0.000) 3.611 8.071 ( -2.017 2.611 0.000) 3.299 8.071 ( 2.017 2.611 0.000) 3.299 8.142 ( -0.341 -4.232 0.000) 4.245 8.142 ( 0.341 -4.232 0.000) 4.245 8.581 ( -1.331 0.801 0.000) 1.554 8.581 ( 1.331 0.801 0.000) 1.554 8.622 ( -0.411 -3.318 0.000) 3.343 8.622 ( 0.411 -3.318 0.000) 3.343 9.015 ( -0.435 -0.964 0.000) 1.057 9.015 ( 0.435 -0.964 0.000) 1.057 9.026 ( -0.329 -1.983 0.000) 2.010 9.026 ( 0.329 -1.983 0.000) 2.010 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 0.000 0.000 22.923) 22.923 0.467 ( 0.000 0.000 25.612) 25.612 0.760 ( 0.000 0.000 41.545) 41.545 1.157 ( 0.000 0.000 -15.925) 15.925 1.245 ( 0.000 0.000 -16.867) 16.867 1.529 ( 0.000 0.000 8.693) 8.693 1.546 ( 0.000 0.000 3.276) 3.276 1.674 ( 0.000 0.000 1.983) 1.983 1.692 ( 0.000 0.000 6.406) 6.406 1.712 ( 0.000 0.000 -4.303) 4.303 1.778 ( 0.000 0.000 7.183) 7.183 1.905 ( 0.000 0.000 -0.232) 0.232 1.963 ( 0.000 0.000 1.309) 1.309 1.993 ( 0.000 0.000 -6.254) 6.254 1.998 ( 0.000 0.000 -0.889) 0.889 2.030 ( 0.000 0.000 -1.609) 1.609 2.054 ( 0.000 0.000 -12.375) 12.375 2.228 ( 0.000 0.000 -28.180) 28.180 2.319 ( 0.000 0.000 5.154) 5.154 2.342 ( 0.000 0.000 0.016) 0.016 2.361 ( 0.000 0.000 -0.720) 0.720 2.412 ( 0.000 0.000 1.786) 1.786 2.474 ( 0.000 0.000 -1.127) 1.127 2.512 ( 0.000 0.000 13.769) 13.769 2.844 ( 0.000 0.000 -8.525) 8.525 3.029 ( 0.000 0.000 -4.376) 4.376 3.049 ( 0.000 0.000 8.312) 8.312 3.343 ( 0.000 0.000 2.074) 2.074 3.377 ( 0.000 0.000 3.518) 3.518 3.470 ( 0.000 0.000 2.768) 2.768 3.561 ( 0.000 0.000 -4.195) 4.195 3.769 ( 0.000 0.000 -5.006) 5.006 3.852 ( 0.000 0.000 4.006) 4.006 3.979 ( 0.000 0.000 1.014) 1.014 4.012 ( 0.000 0.000 5.311) 5.311 4.212 ( 0.000 0.000 -5.993) 5.993 4.627 ( 0.000 0.000 1.753) 1.753 4.710 ( 0.000 0.000 -1.970) 1.970 4.849 ( 0.000 0.000 2.204) 2.204 4.885 ( 0.000 0.000 0.872) 0.872 5.262 ( 0.000 0.000 1.214) 1.214 5.329 ( 0.000 0.000 -1.954) 1.954 5.639 ( 0.000 0.000 2.962) 2.962 5.794 ( 0.000 0.000 -1.957) 1.957 5.838 ( 0.000 0.000 -0.238) 0.238 5.978 ( 0.000 0.000 -2.620) 2.620 5.990 ( 0.000 0.000 3.308) 3.308 6.099 ( 0.000 0.000 0.509) 0.509 6.122 ( 0.000 0.000 -5.910) 5.910 6.156 ( 0.000 0.000 -2.700) 2.700 6.345 ( 0.000 0.000 2.692) 2.692 6.346 ( 0.000 0.000 2.800) 2.800 6.383 ( 0.000 0.000 -0.206) 0.206 6.431 ( 0.000 0.000 -1.675) 1.675 6.574 ( 0.000 0.000 4.712) 4.712 6.704 ( 0.000 0.000 0.678) 0.678 6.721 ( 0.000 0.000 0.139) 0.139 6.729 ( 0.000 0.000 -0.066) 0.066 6.810 ( 0.000 0.000 -2.596) 2.596 6.857 ( 0.000 0.000 -2.888) 2.888 6.877 ( 0.000 0.000 0.568) 0.568 6.884 ( 0.000 0.000 0.525) 0.525 6.911 ( 0.000 0.000 8.627) 8.627 7.033 ( 0.000 0.000 2.042) 2.042 7.066 ( 0.000 0.000 1.837) 1.837 7.099 ( 0.000 0.000 -0.861) 0.861 7.134 ( 0.000 0.000 -1.094) 1.094 7.307 ( 0.000 0.000 -10.591) 10.591 7.618 ( 0.000 0.000 4.381) 4.381 7.684 ( 0.000 0.000 -0.255) 0.255 7.817 ( 0.000 0.000 1.619) 1.619 7.910 ( 0.000 0.000 -2.356) 2.356 8.159 ( 0.000 0.000 0.474) 0.474 8.187 ( 0.000 0.000 -0.754) 0.754 8.632 ( 0.000 0.000 1.134) 1.134 8.693 ( 0.000 0.000 -1.695) 1.695 8.896 ( 0.000 0.000 2.224) 2.224 9.047 ( 0.000 0.000 -2.711) 2.711 9.063 ( 0.000 0.000 0.266) 0.266 9.082 ( 0.000 0.000 -2.858) 2.858 9.554 ( 0.000 0.000 3.462) 3.462 9.663 ( 0.000 0.000 -2.075) 2.075 9.773 ( 0.000 0.000 1.474) 1.474 9.811 ( 0.000 0.000 -0.018) 0.018 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 16.480 0.000 14.164) 21.730 0.688 ( 17.247 0.000 16.334) 23.755 1.090 ( 21.246 0.000 15.142) 26.090 1.200 ( 9.309 0.000 1.910) 9.503 1.307 ( 4.634 0.000 -13.441) 14.217 1.376 ( -13.311 0.000 2.459) 13.536 1.404 ( -11.223 0.000 3.337) 11.708 1.531 ( -8.935 0.000 -3.043) 9.439 1.637 ( -6.506 0.000 -6.369) 9.104 1.773 ( 5.377 0.000 11.313) 12.526 1.797 ( 1.737 0.000 6.211) 6.449 1.886 ( -1.644 0.000 0.986) 1.918 1.934 ( -2.084 0.000 1.849) 2.786 2.005 ( 2.678 0.000 0.700) 2.768 2.042 ( 0.720 0.000 -0.923) 1.171 2.097 ( 3.521 0.000 -1.001) 3.660 2.147 ( 4.601 0.000 -10.010) 11.017 2.287 ( -4.609 0.000 3.122) 5.567 2.308 ( 5.766 0.000 -20.502) 21.297 2.346 ( 0.689 0.000 0.423) 0.808 2.376 ( 0.618 0.000 -0.885) 1.079 2.412 ( 0.311 0.000 1.361) 1.396 2.464 ( -1.001 0.000 -1.014) 1.425 2.509 ( 2.926 0.000 3.866) 4.849 2.646 ( -14.200 0.000 5.264) 15.144 2.834 ( -9.931 0.000 -8.427) 13.025 2.982 ( -7.366 0.000 -9.520) 12.037 3.169 ( -15.183 0.000 -14.364) 20.900 3.381 ( 3.095 0.000 16.481) 16.769 3.569 ( 3.869 0.000 5.014) 6.333 3.657 ( 7.427 0.000 6.128) 9.629 3.807 ( -0.713 0.000 7.851) 7.883 3.897 ( 1.033 0.000 -2.811) 2.995 3.950 ( 3.658 0.000 -2.026) 4.182 4.094 ( 3.717 0.000 -0.808) 3.803 4.199 ( -1.006 0.000 -5.185) 5.282 4.604 ( -0.405 0.000 1.438) 1.494 4.699 ( -1.109 0.000 -3.630) 3.796 4.815 ( -0.636 0.000 2.478) 2.558 4.947 ( 0.955 0.000 -6.604) 6.673 5.368 ( 5.875 0.000 2.558) 6.408 5.440 ( 11.128 0.000 -0.994) 11.172 5.654 ( 1.425 0.000 2.931) 3.259 5.725 ( -14.893 0.000 15.264) 21.326 5.768 ( -3.191 0.000 2.701) 4.181 5.820 ( 0.224 0.000 -4.730) 4.735 5.903 ( -3.352 0.000 -1.795) 3.803 5.959 ( -12.157 0.000 -2.415) 12.395 6.095 ( 5.526 0.000 0.787) 5.581 6.164 ( 2.898 0.000 -3.622) 4.639 6.333 ( -1.113 0.000 1.925) 2.223 6.362 ( -1.842 0.000 -0.226) 1.856 6.528 ( 9.627 0.000 1.829) 9.799 6.589 ( 1.409 0.000 4.426) 4.645 6.645 ( 4.844 0.000 -3.121) 5.762 6.681 ( -2.036 0.000 1.639) 2.614 6.721 ( 0.904 0.000 2.602) 2.755 6.787 ( 7.362 0.000 -0.967) 7.425 6.813 ( 0.355 0.000 -2.938) 2.960 6.846 ( -0.893 0.000 -2.986) 3.117 6.848 ( -1.236 0.000 0.867) 1.509 6.875 ( 1.015 0.000 -1.210) 1.579 7.000 ( 0.599 0.000 2.950) 3.010 7.041 ( 0.657 0.000 1.988) 2.094 7.064 ( -0.228 0.000 1.904) 1.917 7.105 ( 0.563 0.000 -0.960) 1.113 7.130 ( -0.376 0.000 -1.076) 1.140 7.278 ( -6.077 0.000 -8.922) 10.795 7.548 ( -0.917 0.000 3.672) 3.785 7.623 ( -3.015 0.000 1.200) 3.245 7.806 ( -0.859 0.000 1.049) 1.355 7.873 ( -3.640 0.000 -0.870) 3.743 8.215 ( 6.134 0.000 0.796) 6.186 8.296 ( 4.426 0.000 -3.601) 5.706 8.611 ( -1.343 0.000 1.498) 2.012 8.675 ( -2.295 0.000 -0.779) 2.424 8.910 ( 1.351 0.000 1.048) 1.710 8.991 ( -2.645 0.000 1.799) 3.199 9.072 ( 0.293 0.000 -5.558) 5.565 9.087 ( -0.327 0.000 -3.881) 3.895 9.557 ( 0.356 0.000 3.553) 3.571 9.629 ( -3.806 0.000 3.094) 4.905 9.705 ( -1.470 0.000 2.761) 3.128 9.752 ( -1.964 0.000 0.874) 2.150 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -17.546 0.000 8.963) 19.702 1.001 ( 17.546 0.000 8.963) 19.702 1.068 ( -17.814 0.000 8.680) 19.816 1.068 ( 17.814 0.000 8.680) 19.816 1.322 ( -9.424 0.000 -8.901) 12.963 1.322 ( 9.424 0.000 -8.901) 12.963 1.474 ( -8.372 0.000 -10.593) 13.502 1.474 ( 8.372 0.000 -10.593) 13.502 1.772 ( -29.457 0.000 13.196) 32.278 1.772 ( 29.457 0.000 13.196) 32.278 1.842 ( -2.396 0.000 3.739) 4.441 1.842 ( 2.396 0.000 3.739) 4.441 1.880 ( -3.961 0.000 9.796) 10.566 1.880 ( 3.961 0.000 9.796) 10.566 2.043 ( -0.851 0.000 -0.109) 0.858 2.043 ( 0.851 0.000 -0.109) 0.858 2.214 ( -3.581 0.000 -2.237) 4.222 2.214 ( 3.581 0.000 -2.237) 4.222 2.367 ( -1.081 0.000 0.404) 1.154 2.367 ( 1.081 0.000 0.404) 1.154 2.436 ( -1.557 0.000 -0.493) 1.633 2.436 ( 1.557 0.000 -0.493) 1.633 2.459 ( -6.956 0.000 -4.139) 8.094 2.459 ( 6.956 0.000 -4.139) 8.094 2.679 ( -6.240 0.000 -12.682) 14.134 2.679 ( 6.240 0.000 -12.682) 14.134 2.889 ( -5.872 0.000 -13.438) 14.664 2.889 ( 5.872 0.000 -13.438) 14.664 3.508 ( -6.938 0.000 14.630) 16.192 3.508 ( 6.938 0.000 14.630) 16.192 3.774 ( -3.190 0.000 6.596) 7.327 3.774 ( 3.190 0.000 6.596) 7.327 3.954 ( -3.079 0.000 -3.393) 4.582 3.954 ( 3.079 0.000 -3.393) 4.582 4.164 ( -2.707 0.000 -4.024) 4.850 4.164 ( 2.707 0.000 -4.024) 4.850 4.634 ( -3.022 0.000 0.151) 3.026 4.634 ( 3.022 0.000 0.151) 3.026 4.890 ( -4.945 0.000 -4.285) 6.543 4.890 ( 4.945 0.000 -4.285) 6.543 5.505 ( -7.466 0.000 8.789) 11.532 5.505 ( 7.466 0.000 8.789) 11.532 5.699 ( -2.923 0.000 2.894) 4.113 5.699 ( 2.923 0.000 2.894) 4.113 5.701 ( -12.492 0.000 -2.102) 12.668 5.701 ( 12.492 0.000 -2.102) 12.668 5.846 ( -2.053 0.000 -3.705) 4.236 5.846 ( 2.053 0.000 -3.705) 4.236 6.185 ( -2.058 0.000 -0.262) 2.074 6.185 ( 2.058 0.000 -0.262) 2.074 6.323 ( -1.032 0.000 -0.011) 1.032 6.323 ( 1.032 0.000 -0.011) 1.032 6.631 ( -2.478 0.000 3.294) 4.122 6.631 ( 2.478 0.000 3.294) 4.122 6.646 ( -2.541 0.000 0.127) 2.544 6.646 ( 2.541 0.000 0.127) 2.544 6.788 ( -3.887 0.000 4.103) 5.652 6.788 ( 3.887 0.000 4.103) 5.652 6.826 ( -0.890 0.000 -3.124) 3.248 6.826 ( 0.890 0.000 -3.124) 3.248 6.935 ( -4.872 0.000 -0.641) 4.914 6.935 ( 4.872 0.000 -0.641) 4.914 7.044 ( -13.685 0.000 -3.193) 14.052 7.044 ( 13.685 0.000 -3.193) 14.052 7.055 ( -0.604 0.000 1.932) 2.025 7.055 ( 0.604 0.000 1.932) 2.025 7.119 ( -0.653 0.000 -1.035) 1.224 7.119 ( 0.653 0.000 -1.035) 1.224 7.584 ( -2.014 0.000 0.984) 2.242 7.584 ( 2.014 0.000 0.984) 2.242 7.807 ( -1.721 0.000 -0.363) 1.759 7.807 ( 1.721 0.000 -0.363) 1.759 8.320 ( -2.624 0.000 -0.658) 2.705 8.320 ( 2.624 0.000 -0.658) 2.705 8.615 ( -2.272 0.000 0.779) 2.402 8.615 ( 2.272 0.000 0.779) 2.402 8.945 ( -1.913 0.000 0.837) 2.088 8.945 ( 1.913 0.000 0.837) 2.088 9.079 ( -0.354 0.000 -5.518) 5.530 9.079 ( 0.354 0.000 -5.518) 5.530 9.574 ( -1.418 0.000 4.158) 4.393 9.574 ( 1.418 0.000 4.158) 4.393 9.714 ( -1.397 0.000 0.133) 1.404 9.714 ( 1.397 0.000 0.133) 1.404 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 18.645 13.996) 23.314 0.637 ( 0.000 17.523 14.435) 22.703 1.192 ( 0.000 27.632 13.436) 30.725 1.239 ( 0.000 13.814 -1.018) 13.852 1.310 ( 0.000 5.572 -16.991) 17.881 1.563 ( 0.000 4.631 5.148) 6.924 1.684 ( 0.000 11.300 4.944) 12.335 1.706 ( 0.000 3.720 2.750) 4.626 1.719 ( 0.000 3.290 4.392) 5.487 1.797 ( 0.000 7.209 -3.443) 7.989 1.875 ( 0.000 8.066 6.436) 10.319 1.879 ( 0.000 -2.034 -1.076) 2.301 1.996 ( 0.000 0.599 -0.564) 0.823 1.998 ( 0.000 8.385 -0.412) 8.395 2.062 ( 0.000 2.702 -10.418) 10.763 2.158 ( 0.000 12.338 -3.956) 12.956 2.176 ( 0.000 10.186 -2.560) 10.503 2.303 ( 0.000 3.108 6.412) 7.125 2.327 ( 0.000 5.552 -14.919) 15.918 2.390 ( 0.000 2.949 0.046) 2.949 2.432 ( 0.000 8.447 -3.503) 9.145 2.484 ( 0.000 7.107 -3.496) 7.920 2.506 ( 0.000 3.935 2.418) 4.619 2.566 ( 0.000 5.131 9.546) 10.838 2.866 ( 0.000 2.440 -11.401) 11.659 3.063 ( 0.000 3.352 -7.034) 7.792 3.084 ( 0.000 3.936 9.451) 10.238 3.339 ( 0.000 -0.159 3.743) 3.747 3.370 ( 0.000 -0.324 5.145) 5.155 3.464 ( 0.000 -0.617 4.602) 4.643 3.546 ( 0.000 -1.079 -5.657) 5.759 3.720 ( 0.000 -4.222 -4.980) 6.529 3.804 ( 0.000 -4.598 3.709) 5.908 3.930 ( 0.000 -4.100 0.858) 4.189 3.968 ( 0.000 -4.338 5.486) 6.994 4.171 ( 0.000 -4.081 -5.632) 6.955 4.615 ( 0.000 -0.938 1.363) 1.655 4.666 ( 0.000 -2.195 -0.450) 2.240 4.837 ( 0.000 -0.749 1.480) 1.659 4.863 ( 0.000 -1.913 0.808) 2.077 5.237 ( 0.000 -2.129 0.783) 2.269 5.288 ( 0.000 -2.673 -2.362) 3.567 5.504 ( 0.000 -3.921 6.687) 7.752 5.765 ( 0.000 -6.362 -7.058) 9.502 5.987 ( 0.000 16.329 2.074) 16.460 6.083 ( 0.000 9.115 4.669) 10.241 6.104 ( 0.000 12.072 -2.753) 12.382 6.225 ( 0.000 8.024 -4.679) 9.289 6.261 ( 0.000 7.550 -0.202) 7.552 6.286 ( 0.000 3.353 -1.133) 3.539 6.324 ( 0.000 0.790 2.894) 3.000 6.426 ( 0.000 5.666 2.522) 6.202 6.491 ( 0.000 8.832 -0.958) 8.884 6.561 ( 0.000 4.366 -0.204) 4.370 6.642 ( 0.000 -1.700 1.865) 2.523 6.673 ( 0.000 9.150 -11.060) 14.354 6.703 ( 0.000 -2.121 -0.518) 2.183 6.788 ( 0.000 2.501 0.192) 2.509 6.808 ( 0.000 0.018 -3.466) 3.466 6.849 ( 0.000 1.616 -1.705) 2.349 6.900 ( 0.000 -0.389 7.783) 7.793 6.991 ( 0.000 6.638 -0.040) 6.638 7.001 ( 0.000 10.280 -0.210) 10.282 7.053 ( 0.000 2.150 0.423) 2.192 7.059 ( 0.000 -0.256 1.921) 1.938 7.125 ( 0.000 -0.143 -0.845) 0.857 7.161 ( 0.000 5.559 -0.000) 5.559 7.345 ( 0.000 3.291 -10.042) 10.568 7.621 ( 0.000 0.206 4.681) 4.686 7.702 ( 0.000 1.784 -0.405) 1.829 7.829 ( 0.000 1.105 1.615) 1.957 7.916 ( 0.000 -0.169 -1.538) 1.547 8.127 ( 0.000 -3.077 0.971) 3.227 8.218 ( 0.000 1.167 -5.259) 5.387 8.591 ( 0.000 -4.055 1.389) 4.286 8.658 ( 0.000 -3.537 -1.612) 3.887 8.877 ( 0.000 -2.311 1.847) 2.958 8.997 ( 0.000 -5.330 -0.202) 5.334 9.010 ( 0.000 -3.451 -0.775) 3.537 9.028 ( 0.000 -4.731 -4.542) 6.558 9.517 ( 0.000 -3.715 2.942) 4.739 9.591 ( 0.000 -7.331 1.512) 7.485 9.660 ( 0.000 -7.969 4.785) 9.295 9.709 ( 0.000 -6.183 0.812) 6.236 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 12.605 14.414 10.065) 21.632 0.820 ( 15.249 11.952 11.863) 22.718 1.230 ( 2.461 7.772 -10.219) 13.073 1.385 ( 3.430 7.758 -5.422) 10.067 1.406 ( 3.318 12.958 3.099) 13.731 1.458 ( 3.347 15.751 8.247) 18.092 1.504 ( -11.014 8.837 4.030) 14.685 1.580 ( -7.325 6.193 -1.190) 9.666 1.725 ( -5.606 7.874 -5.910) 11.329 1.800 ( 4.068 3.025 10.074) 11.277 1.881 ( 1.041 5.371 5.815) 7.984 1.911 ( 0.926 2.839 3.920) 4.928 1.980 ( -1.757 8.341 1.232) 8.612 2.054 ( 3.821 2.105 0.116) 4.364 2.150 ( 1.740 5.751 -6.114) 8.572 2.160 ( 2.485 6.256 -3.535) 7.603 2.221 ( 3.670 9.639 -3.106) 10.772 2.301 ( -1.121 4.171 5.690) 7.143 2.352 ( 0.647 5.478 -6.252) 8.337 2.418 ( 1.906 4.111 -0.403) 4.549 2.438 ( -0.037 4.260 0.829) 4.340 2.473 ( -1.030 6.793 -0.681) 6.904 2.519 ( 0.239 6.898 -4.563) 8.274 2.559 ( 3.873 5.870 -2.420) 7.437 2.701 ( -13.932 5.892 1.665) 15.218 2.862 ( -9.757 3.140 -5.865) 11.809 2.988 ( -7.552 1.082 -9.915) 12.510 3.195 ( -14.458 2.840 -13.265) 19.826 3.383 ( 3.658 0.532 15.681) 16.111 3.553 ( 3.560 -1.529 4.974) 6.305 3.636 ( 7.754 -1.796 5.620) 9.744 3.766 ( -0.083 -3.997 7.364) 8.380 3.853 ( 0.213 -3.975 -0.887) 4.079 3.903 ( 4.373 -4.532 -2.931) 6.946 4.051 ( 3.827 -4.279 -0.861) 5.805 4.157 ( -1.188 -4.258 -4.885) 6.588 4.600 ( -0.098 -0.228 1.340) 1.363 4.683 ( -0.246 -1.190 -3.145) 3.372 4.791 ( -1.228 -1.709 2.721) 3.440 4.888 ( 0.364 -3.543 -2.085) 4.128 5.317 ( 4.192 -2.928 1.250) 5.263 5.379 ( 9.501 -4.897 -1.212) 10.757 5.480 ( -2.282 -4.180 6.446) 8.015 5.727 ( -3.996 -7.681 -6.127) 10.607 5.977 ( -0.346 17.409 1.089) 17.446 6.026 ( -2.628 11.121 -0.162) 11.429 6.077 ( -5.592 11.386 2.312) 12.894 6.133 ( -8.472 15.931 -0.698) 18.058 6.215 ( 3.512 8.663 0.193) 9.350 6.272 ( 3.234 9.404 -3.508) 10.545 6.409 ( -1.072 6.636 2.015) 7.018 6.452 ( -2.753 8.536 -0.585) 8.988 6.528 ( 9.422 0.743 1.715) 9.605 6.609 ( 2.463 2.146 4.372) 5.458 6.639 ( 0.513 -1.092 0.971) 1.549 6.682 ( -1.117 0.064 -2.274) 2.534 6.712 ( 2.409 1.498 -1.429) 3.177 6.809 ( 0.266 0.567 -4.086) 4.134 6.826 ( 3.706 1.796 -0.040) 4.118 6.872 ( 2.785 2.022 -2.449) 4.224 6.893 ( -1.225 3.233 3.054) 4.613 6.955 ( -2.905 7.721 0.752) 8.284 7.007 ( 0.039 2.276 1.122) 2.538 7.050 ( -0.445 -0.967 1.410) 1.767 7.067 ( 1.202 2.678 0.427) 2.967 7.118 ( -0.840 -0.291 -0.932) 1.289 7.135 ( -1.769 3.177 1.884) 4.096 7.308 ( -5.874 2.771 -8.064) 10.354 7.565 ( -1.151 1.415 3.829) 4.241 7.653 ( -3.741 2.218 -0.366) 4.365 7.823 ( -0.363 1.626 1.007) 1.947 7.879 ( -2.818 0.562 -0.439) 2.906 8.187 ( 5.417 -2.923 0.863) 6.216 8.277 ( 2.900 -2.163 -3.673) 5.156 8.580 ( -0.519 -3.077 1.406) 3.423 8.642 ( -1.783 -3.278 -0.867) 3.831 8.886 ( 0.869 -2.644 1.391) 3.111 8.954 ( -2.341 -3.542 1.086) 4.382 9.023 ( 0.162 -4.974 -3.387) 6.020 9.027 ( -0.096 -4.746 -4.835) 6.775 9.517 ( 0.141 -3.924 3.027) 4.957 9.559 ( -2.237 -6.127 4.093) 7.700 9.648 ( -0.052 -5.253 1.284) 5.407 9.690 ( -1.502 -5.860 0.385) 6.062 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -13.901 9.147 7.209) 18.135 1.088 ( 13.901 9.147 7.209) 18.135 1.176 ( -15.243 8.415 6.606) 18.622 1.176 ( 15.243 8.415 6.606) 18.622 1.382 ( -7.913 5.820 -8.322) 12.874 1.382 ( 7.913 5.820 -8.322) 12.874 1.555 ( -8.197 7.721 -10.450) 15.363 1.555 ( 8.197 7.721 -10.450) 15.363 1.876 ( -1.117 2.236 9.198) 9.532 1.876 ( 1.117 2.236 9.198) 9.532 1.915 ( -9.408 9.684 7.384) 15.389 1.915 ( 9.408 9.684 7.384) 15.389 1.947 ( -9.488 11.684 7.835) 16.968 1.947 ( 9.488 11.684 7.835) 16.968 2.143 ( -1.342 6.174 -0.570) 6.344 2.143 ( 1.342 6.174 -0.570) 6.344 2.274 ( -2.232 8.399 -1.677) 8.851 2.274 ( 2.232 8.399 -1.677) 8.851 2.388 ( -2.719 2.624 0.629) 3.831 2.388 ( 2.719 2.624 0.629) 3.831 2.468 ( -2.201 3.321 -0.703) 4.046 2.468 ( 2.201 3.321 -0.703) 4.046 2.520 ( -2.599 5.578 -0.562) 6.179 2.520 ( 2.599 5.578 -0.562) 6.179 2.732 ( -4.992 5.609 -12.187) 14.315 2.732 ( 4.992 5.609 -12.187) 14.315 2.914 ( -7.286 2.995 -13.960) 16.029 2.914 ( 7.286 2.995 -13.960) 16.029 3.505 ( -6.199 -0.082 13.375) 14.742 3.505 ( 6.199 -0.082 13.375) 14.742 3.743 ( -2.485 -3.022 6.702) 7.760 3.743 ( 2.485 -3.022 6.702) 7.760 3.911 ( -3.114 -4.250 -3.256) 6.194 3.911 ( 3.114 -4.250 -3.256) 6.194 4.121 ( -2.617 -4.388 -3.742) 6.333 4.121 ( 2.617 -4.388 -3.742) 6.333 4.631 ( -2.852 -0.081 0.231) 2.862 4.631 ( 2.852 -0.081 0.231) 2.862 4.843 ( -3.851 -3.392 -2.149) 5.564 4.843 ( 3.851 -3.392 -2.149) 5.564 5.410 ( -4.303 -4.051 4.844) 7.641 5.410 ( 4.303 -4.051 4.844) 7.641 5.587 ( -9.173 -7.623 -3.497) 12.429 5.587 ( 9.173 -7.623 -3.497) 12.429 5.991 ( -1.307 15.304 0.153) 15.360 5.991 ( 1.307 15.304 0.153) 15.360 6.018 ( -1.201 17.176 0.593) 17.228 6.018 ( 1.201 17.176 0.593) 17.228 6.299 ( -2.472 9.568 0.000) 9.882 6.299 ( 2.472 9.568 0.000) 9.882 6.396 ( -1.581 6.827 -0.337) 7.015 6.396 ( 1.581 6.827 -0.337) 7.015 6.634 ( -0.898 0.174 1.604) 1.847 6.634 ( 0.898 0.174 1.604) 1.847 6.654 ( -0.986 0.430 2.195) 2.444 6.654 ( 0.986 0.430 2.195) 2.444 6.787 ( -3.459 1.279 -1.263) 3.898 6.787 ( 3.459 1.279 -1.263) 3.898 6.869 ( -0.389 3.354 1.084) 3.546 6.869 ( 0.389 3.354 1.084) 3.546 6.952 ( -3.141 2.060 -0.900) 3.863 6.952 ( 3.141 2.060 -0.900) 3.863 7.011 ( -6.653 -1.046 -0.276) 6.740 7.011 ( 6.653 -1.046 -0.276) 6.740 7.093 ( -1.022 1.339 -0.459) 1.746 7.093 ( 1.022 1.339 -0.459) 1.746 7.143 ( -4.732 3.844 -0.436) 6.112 7.143 ( 4.732 3.844 -0.436) 6.112 7.592 ( -2.363 0.609 0.639) 2.523 7.592 ( 2.363 0.609 0.639) 2.523 7.830 ( -1.391 2.158 -0.136) 2.571 7.830 ( 1.391 2.158 -0.136) 2.571 8.284 ( -2.674 -3.644 -0.572) 4.556 8.284 ( 2.674 -3.644 -0.572) 4.556 8.594 ( -2.067 -2.189 0.451) 3.044 8.594 ( 2.067 -2.189 0.451) 3.044 8.912 ( -1.623 -3.273 1.032) 3.796 8.912 ( 1.623 -3.273 1.032) 3.796 9.024 ( -0.098 -4.937 -4.802) 6.888 9.024 ( 0.098 -4.937 -4.802) 6.888 9.527 ( -0.876 -4.526 3.556) 5.822 9.527 ( 0.876 -4.526 3.556) 5.822 9.660 ( -1.141 -5.219 -0.005) 5.342 9.660 ( 1.141 -5.219 -0.005) 5.342 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 21.089 3.490) 21.376 1.036 ( 0.000 21.092 7.163) 22.275 1.413 ( 0.000 11.302 -10.339) 15.317 1.436 ( 0.000 7.185 -15.318) 16.919 1.692 ( 0.000 8.166 2.439) 8.523 1.805 ( 0.000 7.843 3.514) 8.594 1.812 ( 0.000 6.812 2.167) 7.149 1.863 ( 0.000 10.745 5.729) 12.177 1.905 ( 0.000 11.858 3.229) 12.289 1.928 ( 0.000 11.467 5.586) 12.756 1.967 ( 0.000 18.160 0.811) 18.178 2.019 ( 0.000 4.168 1.393) 4.394 2.034 ( 0.000 5.517 4.386) 7.048 2.133 ( 0.000 6.183 -3.984) 7.355 2.214 ( 0.000 10.675 -1.560) 10.788 2.341 ( 0.000 4.618 5.142) 6.911 2.342 ( 0.000 7.427 2.577) 7.861 2.427 ( 0.000 5.479 -2.851) 6.176 2.449 ( 0.000 2.132 2.490) 3.278 2.495 ( 0.000 11.140 -2.099) 11.336 2.637 ( 0.000 7.793 -3.099) 8.387 2.650 ( 0.000 16.966 4.726) 17.612 2.718 ( 0.000 10.434 6.925) 12.523 2.750 ( 0.000 18.847 -18.328) 26.289 2.959 ( 0.000 7.687 -11.280) 13.650 3.135 ( 0.000 2.416 -11.172) 11.430 3.206 ( 0.000 8.375 7.146) 11.009 3.357 ( 0.000 3.013 6.188) 6.883 3.362 ( 0.000 -1.032 7.124) 7.198 3.454 ( 0.000 0.211 3.090) 3.097 3.536 ( 0.000 -0.014 -4.365) 4.365 3.620 ( 0.000 -5.266 -4.207) 6.740 3.689 ( 0.000 -6.722 3.574) 7.613 3.832 ( 0.000 -5.470 -1.169) 5.594 3.856 ( 0.000 -6.455 5.960) 8.785 4.055 ( 0.000 -7.634 -4.208) 8.717 4.604 ( 0.000 0.089 0.819) 0.824 4.641 ( 0.000 -0.371 -0.919) 0.991 4.826 ( 0.000 -1.582 1.197) 1.983 4.833 ( 0.000 0.400 0.427) 0.585 5.191 ( 0.000 -2.465 0.191) 2.473 5.234 ( 0.000 -3.002 -2.500) 3.907 5.449 ( 0.000 -2.488 3.531) 4.319 5.607 ( 0.000 -9.093 -4.125) 9.984 6.206 ( 0.000 1.688 3.578) 3.956 6.268 ( 0.000 0.049 -0.216) 0.221 6.341 ( 0.000 16.283 -0.704) 16.298 6.365 ( 0.000 11.166 -2.032) 11.350 6.369 ( 0.000 7.620 0.666) 7.649 6.429 ( 0.000 8.076 -1.898) 8.296 6.458 ( 0.000 7.566 2.142) 7.864 6.538 ( 0.000 4.202 0.516) 4.233 6.621 ( 0.000 2.501 4.450) 5.105 6.629 ( 0.000 3.735 0.431) 3.760 6.678 ( 0.000 0.917 0.079) 0.920 6.683 ( 0.000 6.058 -0.317) 6.066 6.796 ( 0.000 4.045 -9.523) 10.347 6.810 ( 0.000 0.601 -2.298) 2.375 6.847 ( 0.000 3.984 0.008) 3.984 6.918 ( 0.000 2.607 7.385) 7.831 6.922 ( 0.000 6.224 -1.762) 6.468 7.087 ( 0.000 3.705 5.082) 6.289 7.088 ( 0.000 4.418 1.856) 4.793 7.097 ( 0.000 2.528 -1.618) 3.002 7.178 ( 0.000 5.399 -1.384) 5.574 7.217 ( 0.000 10.445 -2.315) 10.698 7.290 ( 0.000 7.133 0.936) 7.194 7.427 ( 0.000 5.263 -7.003) 8.761 7.629 ( 0.000 0.806 4.694) 4.763 7.747 ( 0.000 2.361 -1.554) 2.827 7.854 ( 0.000 1.185 1.185) 1.676 7.898 ( 0.000 -1.587 -0.250) 1.607 8.056 ( 0.000 -3.370 2.284) 4.071 8.199 ( 0.000 -2.921 -4.549) 5.406 8.484 ( 0.000 -6.368 1.800) 6.617 8.560 ( 0.000 -6.203 -1.529) 6.389 8.803 ( 0.000 -4.659 1.073) 4.781 8.850 ( 0.000 -8.690 0.395) 8.699 8.926 ( 0.000 -5.320 -2.542) 5.896 8.962 ( 0.000 -1.867 -3.831) 4.262 9.418 ( 0.000 -6.003 1.797) 6.266 9.430 ( 0.000 -8.343 3.839) 9.184 9.512 ( 0.000 -7.991 0.735) 8.025 9.552 ( 0.000 -9.234 0.019) 9.234 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 8.164 16.649 6.432) 19.627 1.132 ( 7.673 18.902 4.336) 20.856 1.421 ( 2.223 11.437 -9.092) 14.778 1.512 ( 3.300 6.821 -11.308) 13.612 1.584 ( -8.639 9.526 -0.660) 12.877 1.668 ( -7.871 8.054 -0.746) 11.286 1.698 ( -9.731 7.970 0.434) 12.586 1.866 ( 0.351 5.910 3.963) 7.124 1.892 ( -2.732 8.017 -2.424) 8.810 1.956 ( 0.752 6.697 6.448) 9.327 2.024 ( 2.437 10.692 8.004) 13.576 2.064 ( 6.987 17.137 7.336) 19.908 2.089 ( 3.580 7.275 2.211) 8.404 2.168 ( 2.219 7.211 -1.553) 7.703 2.241 ( 2.790 8.435 -3.900) 9.702 2.319 ( -1.512 6.156 1.512) 6.517 2.367 ( 1.276 6.617 2.769) 7.286 2.450 ( 1.712 5.273 1.351) 5.706 2.474 ( 1.292 3.893 0.279) 4.112 2.505 ( 1.470 5.552 0.484) 5.764 2.626 ( -0.514 12.228 -2.101) 12.418 2.634 ( -1.502 14.462 2.685) 14.786 2.689 ( -1.869 11.568 4.826) 12.672 2.816 ( 6.049 18.031 -17.750) 26.015 2.880 ( -6.771 11.127 -6.016) 14.347 2.977 ( -13.016 9.749 3.612) 16.659 3.031 ( -6.764 3.356 -9.069) 11.801 3.289 ( -11.308 6.768 -9.895) 16.480 3.416 ( 4.168 3.151 10.110) 11.381 3.503 ( 4.766 -4.180 3.159) 7.083 3.604 ( 6.967 -1.048 4.296) 8.252 3.671 ( 0.763 -4.847 6.105) 7.832 3.754 ( -1.916 -5.821 2.973) 6.811 3.782 ( 4.586 -7.418 -3.473) 9.387 3.937 ( 3.731 -6.882 -0.704) 7.859 4.037 ( -1.489 -7.704 -3.642) 8.650 4.604 ( 0.696 0.892 1.089) 1.571 4.667 ( 1.257 -0.192 -2.335) 2.659 4.767 ( -2.325 -0.561 2.629) 3.554 4.841 ( -1.157 -1.313 -1.091) 2.062 5.267 ( 3.483 -2.525 -0.708) 4.360 5.278 ( 6.649 -5.159 -0.753) 8.450 5.422 ( -2.566 -2.626 3.060) 4.779 5.561 ( -4.318 -8.903 -3.549) 10.511 6.212 ( 0.459 5.052 2.796) 5.792 6.248 ( -1.730 6.806 0.433) 7.036 6.335 ( -0.760 7.940 -0.576) 7.997 6.346 ( -0.278 12.987 -0.912) 13.022 6.387 ( 2.226 10.074 0.932) 10.359 6.466 ( 3.322 8.641 -1.990) 9.469 6.525 ( -0.333 3.586 1.356) 3.848 6.557 ( 4.685 3.562 -0.363) 5.897 6.621 ( -0.584 4.558 0.016) 4.595 6.644 ( 0.395 0.701 2.701) 2.818 6.669 ( 0.982 3.828 2.073) 4.463 6.699 ( 0.229 5.567 -0.368) 5.584 6.768 ( 0.044 2.353 -5.573) 6.050 6.836 ( 1.652 2.257 -3.657) 4.603 6.870 ( 2.250 2.990 0.198) 3.748 6.940 ( 1.622 5.930 -0.899) 6.213 6.954 ( 2.260 3.052 5.713) 6.860 7.054 ( -2.237 2.836 2.726) 4.525 7.066 ( -2.900 3.668 0.651) 4.721 7.107 ( -0.333 4.383 0.406) 4.414 7.162 ( -2.645 8.588 -0.870) 9.028 7.189 ( 0.346 6.942 -2.211) 7.293 7.235 ( -3.091 6.926 2.169) 7.888 7.384 ( -4.951 5.114 -6.261) 9.480 7.598 ( -1.800 1.946 3.709) 4.559 7.685 ( -4.811 0.928 -0.945) 4.990 7.863 ( 0.855 2.070 0.503) 2.296 7.897 ( -0.261 1.347 -0.299) 1.404 8.106 ( 4.073 -4.851 1.484) 6.506 8.207 ( 0.138 -4.919 -2.851) 5.687 8.496 ( 1.172 -5.301 1.266) 5.574 8.553 ( -0.743 -5.613 -1.003) 5.750 8.807 ( 0.403 -4.960 0.988) 5.073 8.841 ( -0.807 -7.634 0.731) 7.711 8.921 ( -0.326 -5.219 -2.901) 5.980 8.945 ( -1.273 -2.708 -3.284) 4.443 9.413 ( -0.333 -6.694 2.265) 7.075 9.423 ( -0.581 -7.179 2.665) 7.680 9.516 ( 0.322 -7.875 0.347) 7.889 9.542 ( -0.811 -8.780 -0.055) 8.818 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -7.907 14.167 4.145) 16.745 1.328 ( 7.907 14.167 4.145) 16.745 1.354 ( -10.400 9.921 4.136) 14.956 1.354 ( 10.400 9.921 4.136) 14.956 1.537 ( -6.271 9.602 -7.221) 13.552 1.537 ( 6.271 9.602 -7.221) 13.552 1.723 ( -8.533 8.060 -10.308) 15.621 1.723 ( 8.533 8.060 -10.308) 15.621 1.940 ( -2.378 4.610 8.692) 10.122 1.940 ( 2.378 4.610 8.692) 10.122 2.067 ( -2.507 5.876 4.799) 7.990 2.067 ( 2.507 5.876 4.799) 7.990 2.227 ( -4.593 6.954 -0.433) 8.345 2.227 ( 4.593 6.954 -0.433) 8.345 2.269 ( -5.251 11.354 0.807) 12.536 2.269 ( 5.251 11.354 0.807) 12.536 2.426 ( -3.138 6.255 2.621) 7.472 2.426 ( 3.138 6.255 2.621) 7.472 2.519 ( -1.802 5.096 1.884) 5.724 2.519 ( 1.802 5.096 1.884) 5.724 2.619 ( -0.555 16.393 -0.046) 16.403 2.619 ( 0.555 16.393 -0.046) 16.403 2.694 ( -5.061 13.128 3.030) 14.392 2.694 ( 5.061 13.128 3.030) 14.392 2.880 ( -1.651 8.350 -7.524) 11.360 2.880 ( 1.651 8.350 -7.524) 11.360 3.042 ( -10.335 11.024 -13.888) 20.524 3.042 ( 10.335 11.024 -13.888) 20.524 3.517 ( -4.001 1.471 8.311) 9.340 3.517 ( 4.001 1.471 8.311) 9.340 3.662 ( -1.165 -4.998 6.087) 7.961 3.662 ( 1.165 -4.998 6.087) 7.961 3.799 ( -2.668 -6.772 -1.950) 7.536 3.799 ( 2.668 -6.772 -1.950) 7.536 3.999 ( -2.273 -7.681 -2.612) 8.426 3.999 ( 2.273 -7.681 -2.612) 8.426 4.641 ( -2.575 1.317 0.368) 2.916 4.641 ( 2.575 1.317 0.368) 2.916 4.790 ( -3.147 -1.898 -0.754) 3.752 4.790 ( 3.147 -1.898 -0.754) 3.752 5.349 ( -4.099 -2.874 1.570) 5.247 5.349 ( 4.099 -2.874 1.570) 5.247 5.436 ( -7.340 -7.576 -2.119) 10.759 5.436 ( 7.340 -7.576 -2.119) 10.759 6.222 ( -0.678 8.667 1.682) 8.855 6.222 ( 0.678 8.667 1.682) 8.855 6.332 ( -0.557 11.399 -0.954) 11.453 6.332 ( 0.557 11.399 -0.954) 11.453 6.468 ( -3.797 5.932 1.238) 7.151 6.468 ( 3.797 5.932 1.238) 7.151 6.549 ( -3.013 6.493 -1.271) 7.270 6.549 ( 3.013 6.493 -1.271) 7.270 6.644 ( -0.910 1.721 0.417) 1.991 6.644 ( 0.910 1.721 0.417) 1.991 6.683 ( -0.564 3.641 -0.101) 3.686 6.683 ( 0.564 3.641 -0.101) 3.686 6.839 ( -3.247 3.300 -1.085) 4.755 6.839 ( 3.247 3.300 -1.085) 4.755 6.933 ( -2.675 2.987 1.861) 4.420 6.933 ( 2.675 2.987 1.861) 4.420 7.001 ( -3.045 1.731 -0.449) 3.531 7.001 ( 3.045 1.731 -0.449) 3.531 7.046 ( -2.504 5.956 0.337) 6.470 7.046 ( 2.504 5.956 0.337) 6.470 7.166 ( -2.015 6.596 1.442) 7.046 7.166 ( 2.015 6.596 1.442) 7.046 7.258 ( -4.735 7.620 -2.111) 9.217 7.258 ( 4.735 7.620 -2.111) 9.217 7.602 ( -2.416 0.316 0.528) 2.493 7.602 ( 2.416 0.316 0.528) 2.493 7.883 ( -0.961 3.116 -0.243) 3.270 7.883 ( 0.961 3.116 -0.243) 3.270 8.183 ( -2.608 -6.313 -0.281) 6.837 8.183 ( 2.608 -6.313 -0.281) 6.837 8.528 ( -1.585 -4.608 0.135) 4.874 8.528 ( 1.585 -4.608 0.135) 4.874 8.821 ( -0.939 -5.818 0.983) 5.975 8.821 ( 0.939 -5.818 0.983) 5.975 8.923 ( -0.648 -4.509 -3.135) 5.530 8.923 ( 0.648 -4.509 -3.135) 5.530 9.412 ( -0.315 -6.774 2.131) 7.108 9.412 ( 0.315 -6.774 2.131) 7.108 9.526 ( -0.656 -8.077 -0.044) 8.104 9.526 ( 0.656 -8.077 -0.044) 8.104 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 0.000 18.891 -0.756) 18.906 1.434 ( 0.000 19.057 3.544) 19.384 1.594 ( 0.000 8.951 -10.009) 13.427 1.646 ( 0.000 12.046 -5.504) 13.244 1.865 ( 0.000 9.032 0.339) 9.038 1.919 ( 0.000 4.917 0.465) 4.939 1.954 ( 0.000 7.215 2.593) 7.667 1.970 ( 0.000 6.768 3.411) 7.579 2.035 ( 0.000 5.445 -6.520) 8.495 2.067 ( 0.000 4.168 2.418) 4.819 2.109 ( 0.000 5.107 4.204) 6.615 2.173 ( 0.000 7.294 5.428) 9.092 2.240 ( 0.000 4.385 1.761) 4.725 2.323 ( 0.000 7.230 -0.991) 7.297 2.429 ( 0.000 3.970 2.991) 4.971 2.461 ( 0.000 3.929 -2.704) 4.769 2.482 ( 0.000 3.457 5.560) 6.547 2.491 ( 0.000 1.781 -2.400) 2.989 2.596 ( 0.000 21.434 6.365) 22.359 2.642 ( 0.000 5.237 1.826) 5.546 2.811 ( 0.000 13.320 -1.870) 13.451 2.900 ( 0.000 6.273 -1.630) 6.482 3.003 ( 0.000 7.795 -5.803) 9.718 3.130 ( 0.000 6.639 -0.918) 6.702 3.140 ( 0.000 18.112 -10.768) 21.071 3.152 ( 0.000 6.434 -3.011) 7.103 3.289 ( 0.000 -4.520 6.816) 8.179 3.423 ( 0.000 12.291 2.248) 12.495 3.449 ( 0.000 2.600 -0.331) 2.621 3.482 ( 0.000 0.017 0.328) 0.329 3.529 ( 0.000 1.486 -1.850) 2.372 3.554 ( 0.000 -1.025 -1.218) 1.592 3.594 ( 0.000 1.576 4.019) 4.317 3.755 ( 0.000 -0.829 -3.574) 3.668 3.770 ( 0.000 -0.592 5.324) 5.357 3.892 ( 0.000 -7.919 -1.026) 7.985 4.625 ( 0.000 2.184 0.544) 2.251 4.654 ( 0.000 1.687 -0.868) 1.897 4.806 ( 0.000 -0.379 1.667) 1.709 4.852 ( 0.000 1.429 -0.531) 1.524 5.137 ( 0.000 -3.122 0.045) 3.122 5.167 ( 0.000 -3.926 -1.302) 4.136 5.389 ( 0.000 -3.871 0.550) 3.910 5.421 ( 0.000 -9.619 -0.901) 9.661 6.220 ( 0.000 0.963 1.890) 2.121 6.273 ( 0.000 0.780 -0.549) 0.954 6.462 ( 0.000 1.286 1.036) 1.652 6.488 ( 0.000 3.780 0.591) 3.826 6.504 ( 0.000 1.627 0.967) 1.892 6.551 ( 0.000 -0.439 -0.237) 0.498 6.609 ( 0.000 6.991 -1.781) 7.214 6.610 ( 0.000 7.363 -2.621) 7.816 6.658 ( 0.000 1.502 1.980) 2.485 6.721 ( 0.000 3.522 -0.623) 3.577 6.747 ( 0.000 4.821 1.620) 5.086 6.750 ( 0.000 1.624 -0.372) 1.666 6.843 ( 0.000 3.294 -1.975) 3.841 6.856 ( 0.000 2.749 -6.766) 7.303 6.956 ( 0.000 6.676 1.354) 6.812 7.001 ( 0.000 5.546 7.280) 9.151 7.066 ( 0.000 6.442 -2.737) 7.000 7.144 ( 0.000 3.315 4.987) 5.989 7.187 ( 0.000 5.215 1.913) 5.555 7.237 ( 0.000 9.406 0.999) 9.459 7.284 ( 0.000 5.034 -1.415) 5.230 7.371 ( 0.000 4.927 -2.258) 5.420 7.433 ( 0.000 6.944 -0.059) 6.944 7.542 ( 0.000 5.580 -3.817) 6.760 7.662 ( 0.000 2.819 2.454) 3.738 7.760 ( 0.000 -1.567 -2.032) 2.566 7.857 ( 0.000 -2.467 0.464) 2.511 7.859 ( 0.000 -1.126 0.534) 1.246 8.034 ( 0.000 1.454 1.784) 2.302 8.118 ( 0.000 -5.009 -1.849) 5.340 8.365 ( 0.000 -5.043 1.338) 5.217 8.432 ( 0.000 -6.344 -1.555) 6.532 8.683 ( 0.000 -8.028 0.281) 8.033 8.715 ( 0.000 -4.106 -1.880) 4.516 8.831 ( 0.000 -4.199 0.979) 4.312 8.919 ( 0.000 -2.722 -3.014) 4.061 9.270 ( 0.000 -7.842 2.971) 8.386 9.294 ( 0.000 -6.414 0.846) 6.469 9.351 ( 0.000 -8.117 -0.045) 8.117 9.366 ( 0.000 -9.406 -0.257) 9.410 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 2.719 16.614 2.508) 17.020 1.497 ( 4.509 17.745 1.565) 18.375 1.642 ( 3.997 9.066 -8.751) 13.220 1.670 ( 1.517 10.937 -6.165) 12.646 1.776 ( -8.513 9.268 0.821) 12.611 1.829 ( -5.522 8.455 0.735) 10.126 1.854 ( -6.006 8.518 -1.671) 10.555 1.986 ( 1.078 6.485 3.752) 7.569 2.017 ( -3.727 5.004 -4.952) 7.966 2.072 ( -0.094 5.674 5.838) 8.142 2.127 ( 0.654 4.214 4.668) 6.323 2.164 ( 0.652 4.792 4.090) 6.334 2.267 ( 2.285 3.654 -2.106) 4.797 2.320 ( 0.535 4.917 -2.343) 5.473 2.400 ( -3.325 3.130 0.677) 4.617 2.461 ( -0.731 3.730 -2.678) 4.649 2.523 ( 2.897 4.286 0.705) 5.221 2.533 ( 2.108 2.827 4.195) 5.480 2.566 ( -1.749 5.932 6.053) 8.654 2.660 ( 1.727 12.640 3.700) 13.283 2.848 ( 4.071 16.825 -0.008) 17.311 2.908 ( 1.063 9.526 -2.447) 9.892 2.951 ( -2.908 6.398 -4.649) 8.426 3.081 ( -2.110 14.399 -0.121) 14.554 3.116 ( -3.903 5.197 -0.654) 6.532 3.177 ( 2.066 15.441 -8.557) 17.774 3.278 ( -7.280 17.657 0.696) 19.111 3.364 ( 2.552 -7.210 0.377) 7.658 3.459 ( -0.930 7.531 -2.010) 7.850 3.502 ( 2.760 3.077 -1.455) 4.382 3.582 ( 3.107 -4.222 3.432) 6.266 3.608 ( 2.768 2.237 2.441) 4.316 3.640 ( 3.955 -4.027 0.188) 5.648 3.688 ( -3.745 1.109 0.857) 3.999 3.819 ( 2.008 -3.472 0.978) 4.129 3.879 ( -1.210 -7.287 -0.579) 7.409 4.639 ( 1.437 2.664 0.748) 3.118 4.679 ( 2.077 1.408 -1.350) 2.849 4.769 ( -2.585 0.663 2.032) 3.354 4.831 ( -2.308 0.148 -1.028) 2.531 5.179 ( 3.814 -4.928 0.249) 6.236 5.210 ( 3.631 -3.436 -1.213) 5.144 5.359 ( -2.785 -4.206 0.396) 5.060 5.386 ( -3.236 -8.604 -0.806) 9.228 6.261 ( 3.370 1.550 1.967) 4.199 6.312 ( 2.690 1.621 -0.290) 3.154 6.446 ( -0.099 2.420 1.341) 2.768 6.478 ( -0.644 3.730 0.591) 3.831 6.542 ( 0.404 1.779 0.085) 1.826 6.554 ( -0.210 0.273 0.854) 0.921 6.585 ( 0.574 5.354 -1.005) 5.478 6.637 ( 1.229 3.993 -2.225) 4.733 6.664 ( 0.357 1.894 1.088) 2.213 6.711 ( -0.656 3.238 0.319) 3.319 6.744 ( 1.514 3.505 -2.058) 4.337 6.802 ( 0.083 3.669 -2.128) 4.242 6.824 ( 1.793 4.096 -1.238) 4.640 6.877 ( 1.355 2.509 -2.149) 3.571 6.969 ( 1.211 6.463 1.348) 6.712 7.023 ( 1.587 4.216 5.124) 6.822 7.063 ( -0.593 4.591 -0.438) 4.650 7.130 ( -0.150 5.008 3.020) 5.850 7.173 ( -5.722 6.372 -0.831) 8.604 7.227 ( 1.885 7.035 2.439) 7.681 7.307 ( 1.180 5.801 -0.169) 5.922 7.320 ( -2.617 5.767 -2.040) 6.653 7.384 ( -2.443 7.300 0.314) 7.705 7.493 ( -3.657 5.040 -3.860) 7.327 7.646 ( -2.346 3.014 2.344) 4.482 7.695 ( -5.417 0.297 0.152) 5.427 7.887 ( 3.305 -0.008 -1.083) 3.478 7.911 ( 3.100 -1.519 -1.544) 3.781 8.032 ( -0.029 -1.185 1.534) 1.938 8.097 ( -1.832 -5.714 -1.306) 6.142 8.388 ( 1.817 -5.176 1.306) 5.639 8.436 ( 0.019 -6.008 -0.656) 6.044 8.687 ( 0.563 -6.947 0.264) 6.975 8.719 ( 0.037 -4.383 -1.015) 4.499 8.831 ( 0.248 -3.840 0.206) 3.854 8.898 ( -1.895 -2.619 -2.289) 3.961 9.268 ( 0.008 -7.363 2.006) 7.631 9.289 ( -0.551 -6.609 0.649) 6.663 9.355 ( 0.331 -8.194 0.113) 8.202 9.365 ( -0.110 -8.940 -0.037) 8.941 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -8.179 11.003 2.806) 13.994 1.556 ( 8.179 11.003 2.806) 13.994 1.619 ( -6.511 14.520 1.189) 15.958 1.619 ( 6.511 14.520 1.189) 15.958 1.742 ( -5.053 10.918 -5.239) 13.122 1.742 ( 5.053 10.918 -5.239) 13.122 1.859 ( -7.390 6.222 -8.159) 12.645 1.859 ( 7.390 6.222 -8.159) 12.645 2.048 ( -2.415 6.100 6.337) 9.122 2.048 ( 2.415 6.100 6.337) 9.122 2.155 ( -1.654 3.683 5.764) 7.038 2.155 ( 1.654 3.683 5.764) 7.038 2.315 ( -3.506 3.166 -1.635) 4.999 2.315 ( 3.506 3.166 -1.635) 4.999 2.396 ( -4.768 3.103 -5.268) 7.753 2.396 ( 4.768 3.103 -5.268) 7.753 2.527 ( -0.513 2.870 5.035) 5.818 2.527 ( 0.513 2.870 5.035) 5.818 2.644 ( -3.406 6.374 3.626) 8.085 2.644 ( 3.406 6.374 3.626) 8.085 2.915 ( -0.977 9.521 -4.000) 10.373 2.915 ( 0.977 9.521 -4.000) 10.373 3.010 ( -7.597 16.102 2.565) 17.988 3.010 ( 7.597 16.102 2.565) 17.988 3.083 ( -3.647 14.883 0.040) 15.323 3.083 ( 3.647 14.883 0.040) 15.323 3.302 ( -5.040 11.172 -7.478) 14.358 3.302 ( 5.040 11.172 -7.478) 14.358 3.522 ( -2.660 -2.475 0.336) 3.649 3.522 ( 2.660 -2.475 0.336) 3.649 3.609 ( -2.886 2.335 2.412) 4.427 3.609 ( 2.886 2.335 2.412) 4.427 3.678 ( -1.081 -3.622 1.218) 3.971 3.678 ( 1.081 -3.622 1.218) 3.971 3.850 ( -1.309 -5.844 0.204) 5.992 3.850 ( 1.309 -5.844 0.204) 5.992 4.683 ( -2.321 2.834 0.460) 3.691 4.683 ( 2.321 2.834 0.460) 3.691 4.768 ( -3.024 -0.420 -0.375) 3.076 4.768 ( 3.024 -0.420 -0.375) 3.076 5.272 ( -3.517 -5.797 -0.266) 6.786 5.272 ( 3.517 -5.797 -0.266) 6.786 5.304 ( -3.222 -5.096 -0.390) 6.042 5.304 ( 3.222 -5.096 -0.390) 6.042 6.324 ( -1.819 2.756 1.466) 3.612 6.324 ( 1.819 2.756 1.466) 3.612 6.472 ( -1.134 3.476 -0.338) 3.672 6.472 ( 1.134 3.476 -0.338) 3.672 6.527 ( -1.097 1.703 1.889) 2.770 6.527 ( 1.097 1.703 1.889) 2.770 6.624 ( -1.426 1.983 -0.672) 2.533 6.624 ( 1.426 1.983 -0.672) 2.533 6.694 ( -1.183 2.785 -1.125) 3.228 6.694 ( 1.183 2.785 -1.125) 3.228 6.776 ( -1.415 4.239 -3.059) 5.416 6.776 ( 1.415 4.239 -3.059) 5.416 6.889 ( -1.673 1.831 0.272) 2.495 6.889 ( 1.673 1.831 0.272) 2.495 7.025 ( -4.791 6.223 1.637) 8.023 7.025 ( 4.791 6.223 1.637) 8.023 7.052 ( -1.743 3.372 1.977) 4.280 7.052 ( 1.743 3.372 1.977) 4.280 7.177 ( -3.989 6.441 -1.096) 7.655 7.177 ( 3.989 6.441 -1.096) 7.655 7.313 ( -1.305 6.972 2.088) 7.394 7.313 ( 1.305 6.972 2.088) 7.394 7.417 ( -4.119 7.476 -2.672) 8.944 7.417 ( 4.119 7.476 -2.672) 8.944 7.609 ( -0.951 0.637 1.255) 1.698 7.609 ( 0.951 0.637 1.255) 1.698 7.942 ( -1.088 2.441 -1.993) 3.333 7.942 ( 1.088 2.441 -1.993) 3.333 8.051 ( -2.145 -6.677 0.194) 7.016 8.051 ( 2.145 -6.677 0.194) 7.016 8.423 ( -1.264 -5.590 0.695) 5.773 8.423 ( 1.264 -5.590 0.695) 5.773 8.706 ( -1.078 -5.363 0.248) 5.476 8.706 ( 1.078 -5.363 0.248) 5.476 8.854 ( -1.931 -2.882 -1.300) 3.704 8.854 ( 1.931 -2.882 -1.300) 3.704 9.275 ( -0.629 -6.902 0.847) 6.982 9.275 ( 0.629 -6.902 0.847) 6.982 9.361 ( -0.235 -8.346 0.166) 8.351 9.361 ( 0.235 -8.346 0.166) 8.351 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 0.000 14.828 -2.014) 14.965 1.768 ( 0.000 14.064 -0.843) 14.089 1.783 ( 0.000 10.849 -1.470) 10.948 1.876 ( 0.000 11.324 -1.615) 11.439 2.018 ( 0.000 5.403 1.415) 5.585 2.024 ( 0.000 6.445 1.322) 6.579 2.082 ( 0.000 5.915 3.039) 6.650 2.105 ( 0.000 6.390 1.426) 6.547 2.143 ( 0.000 5.329 -5.104) 7.379 2.150 ( 0.000 4.280 1.510) 4.538 2.207 ( 0.000 5.044 2.626) 5.686 2.294 ( 0.000 5.356 4.787) 7.183 2.314 ( 0.000 3.237 2.531) 4.109 2.406 ( 0.000 2.038 -0.126) 2.042 2.473 ( 0.000 0.342 -4.009) 4.023 2.477 ( 0.000 0.027 0.428) 0.429 2.522 ( 0.000 1.682 1.947) 2.573 2.574 ( 0.000 4.258 -1.817) 4.629 2.708 ( 0.000 1.405 3.980) 4.220 2.797 ( 0.000 3.234 -2.368) 4.008 2.870 ( 0.000 -7.227 -5.753) 9.237 2.932 ( 0.000 -6.876 -8.240) 10.732 3.127 ( 0.000 -2.171 7.130) 7.453 3.200 ( 0.000 2.853 -0.072) 2.854 3.202 ( 0.000 -7.751 -1.077) 7.825 3.278 ( 0.000 13.997 2.400) 14.201 3.308 ( 0.000 -3.294 2.240) 3.984 3.470 ( 0.000 7.090 -8.245) 10.874 3.541 ( 0.000 2.015 4.199) 4.657 3.560 ( 0.000 4.503 1.779) 4.842 3.665 ( 0.000 6.543 1.534) 6.721 3.689 ( 0.000 14.286 2.338) 14.476 3.776 ( 0.000 12.476 -1.337) 12.548 3.796 ( 0.000 4.337 -1.931) 4.747 3.852 ( 0.000 9.077 0.064) 9.078 3.871 ( 0.000 9.538 -0.604) 9.557 4.690 ( 0.000 4.217 0.263) 4.225 4.702 ( 0.000 2.972 -0.302) 2.987 4.811 ( 0.000 0.784 1.660) 1.835 4.881 ( 0.000 1.343 -1.451) 1.978 5.069 ( 0.000 -3.740 0.222) 3.746 5.084 ( 0.000 -4.261 -0.409) 4.280 5.240 ( 0.000 -8.584 1.114) 8.656 5.297 ( 0.000 -5.411 -1.399) 5.589 6.257 ( 0.000 2.762 1.353) 3.076 6.304 ( 0.000 2.397 -0.741) 2.509 6.471 ( 0.000 0.187 1.503) 1.514 6.513 ( 0.000 -0.188 0.216) 0.286 6.529 ( 0.000 0.805 0.725) 1.084 6.534 ( 0.000 -0.792 1.102) 1.357 6.655 ( 0.000 -1.042 0.652) 1.229 6.699 ( 0.000 2.135 -3.163) 3.816 6.722 ( 0.000 3.858 -2.821) 4.779 6.732 ( 0.000 -0.509 -1.559) 1.640 6.792 ( 0.000 1.987 1.957) 2.789 6.856 ( 0.000 6.106 1.274) 6.238 6.916 ( 0.000 3.397 -4.564) 5.690 6.935 ( 0.000 5.424 -1.583) 5.650 7.071 ( 0.000 4.968 2.588) 5.602 7.125 ( 0.000 6.262 2.857) 6.883 7.135 ( 0.000 1.545 3.055) 3.424 7.220 ( 0.000 2.871 -1.783) 3.380 7.250 ( 0.000 1.467 1.558) 2.140 7.385 ( 0.000 4.956 2.715) 5.651 7.387 ( 0.000 3.268 -2.124) 3.898 7.440 ( 0.000 4.362 1.163) 4.514 7.529 ( 0.000 2.490 -0.105) 2.492 7.623 ( 0.000 2.906 -0.699) 2.989 7.708 ( 0.000 -2.876 -0.169) 2.881 7.733 ( 0.000 3.478 -2.867) 4.507 7.805 ( 0.000 -2.361 0.905) 2.528 7.813 ( 0.000 -2.807 0.859) 2.935 8.015 ( 0.000 -5.170 0.254) 5.176 8.075 ( 0.000 1.621 -2.494) 2.975 8.296 ( 0.000 -2.659 0.679) 2.745 8.320 ( 0.000 -5.185 -0.402) 5.201 8.547 ( 0.000 -5.300 -0.199) 5.304 8.643 ( 0.000 -3.274 -4.751) 5.770 8.758 ( 0.000 -3.565 3.408) 4.933 8.850 ( 0.000 -4.475 -0.365) 4.490 9.131 ( 0.000 -6.168 1.792) 6.423 9.176 ( 0.000 -5.491 0.365) 5.503 9.196 ( 0.000 -7.658 -0.258) 7.662 9.205 ( 0.000 -6.579 -0.042) 6.579 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -0.339 13.573 0.210) 13.579 1.801 ( 1.704 10.005 -3.562) 10.756 1.815 ( 2.331 12.289 -0.168) 12.509 1.898 ( 2.026 11.083 -2.304) 11.500 1.931 ( -5.591 7.368 1.877) 9.438 2.011 ( -3.040 9.333 -1.278) 9.899 2.019 ( -3.176 7.692 0.075) 8.322 2.096 ( -4.548 4.410 -3.509) 7.242 2.116 ( 1.292 5.725 2.282) 6.297 2.174 ( 1.418 4.636 4.186) 6.405 2.213 ( -0.821 4.637 2.639) 5.398 2.259 ( -0.969 5.007 4.421) 6.749 2.324 ( 0.745 2.259 -0.206) 2.388 2.386 ( 0.242 2.330 -2.096) 3.144 2.438 ( -2.348 1.258 0.218) 2.673 2.496 ( -1.207 0.501 -3.723) 3.946 2.559 ( -0.076 0.270 0.312) 0.420 2.597 ( 3.132 3.213 4.012) 6.019 2.630 ( -2.607 1.437 6.521) 7.169 2.796 ( -1.625 2.839 -0.541) 3.315 2.926 ( 4.114 -4.373 -6.667) 8.972 2.959 ( 2.188 -4.140 -9.519) 10.609 3.135 ( -1.230 -2.176 3.398) 4.218 3.237 ( 2.368 -3.654 0.867) 4.440 3.242 ( 4.535 -1.871 -1.185) 5.047 3.284 ( 2.684 12.715 3.099) 13.359 3.339 ( 0.255 -6.611 -3.169) 7.336 3.401 ( -3.125 9.708 -2.654) 10.538 3.538 ( -0.036 3.696 2.701) 4.578 3.596 ( 0.687 5.044 2.800) 5.809 3.623 ( -3.312 5.310 3.999) 7.426 3.662 ( -2.040 4.521 2.887) 5.739 3.790 ( 1.203 13.870 -1.894) 14.050 3.814 ( 0.778 11.402 -2.672) 11.736 3.868 ( 1.296 8.946 -0.233) 9.042 3.878 ( 0.794 9.757 -1.096) 9.851 4.705 ( 1.443 3.835 0.318) 4.110 4.720 ( 1.706 2.628 -0.352) 3.153 4.790 ( -1.755 1.412 1.248) 2.575 4.842 ( -3.171 0.855 -1.040) 3.445 5.089 ( 2.243 -4.137 0.827) 4.778 5.133 ( 3.448 -4.301 -1.175) 5.636 5.215 ( -2.212 -7.802 1.198) 8.198 5.273 ( -2.158 -5.174 -1.417) 5.782 6.298 ( 3.432 2.377 1.504) 4.438 6.344 ( 2.878 1.894 -0.493) 3.481 6.474 ( 0.699 1.247 1.822) 2.316 6.517 ( 0.235 0.610 -0.220) 0.690 6.551 ( 1.442 0.425 0.944) 1.776 6.554 ( 1.502 -0.313 1.148) 1.916 6.642 ( -0.951 -0.836 -0.005) 1.266 6.669 ( -3.160 2.261 -1.273) 4.089 6.719 ( 1.543 2.216 -2.803) 3.892 6.738 ( -0.204 0.257 -1.734) 1.765 6.803 ( 1.360 2.009 0.155) 2.431 6.875 ( -0.548 4.447 -2.447) 5.105 6.907 ( 1.157 3.932 0.532) 4.133 6.943 ( -0.129 4.041 -0.524) 4.077 7.078 ( 0.432 4.269 2.038) 4.750 7.110 ( -0.823 2.960 2.802) 4.158 7.140 ( 0.745 5.083 1.328) 5.306 7.220 ( 0.038 3.580 0.675) 3.643 7.255 ( -2.402 1.399 -3.991) 4.863 7.346 ( 1.046 4.692 3.765) 6.106 7.379 ( -2.410 2.362 -2.123) 3.986 7.429 ( -1.573 4.579 1.972) 5.228 7.490 ( -1.799 3.033 1.103) 3.694 7.563 ( -1.844 2.778 -1.786) 3.782 7.688 ( -3.965 0.227 1.274) 4.171 7.713 ( -4.426 1.573 1.359) 4.889 7.829 ( 4.418 -4.666 -0.307) 6.433 7.877 ( 5.181 -0.637 -3.050) 6.045 7.987 ( -2.413 -4.843 -0.063) 5.411 8.054 ( -2.059 1.118 -2.712) 3.584 8.305 ( 0.759 -3.702 1.046) 3.921 8.325 ( 0.162 -5.255 0.295) 5.265 8.573 ( 2.155 -4.295 -0.304) 4.815 8.645 ( -0.263 -3.221 -3.056) 4.448 8.764 ( 0.833 -3.317 2.160) 4.046 8.834 ( -1.453 -4.046 -0.148) 4.301 9.137 ( 0.555 -5.797 1.171) 5.940 9.169 ( -0.698 -5.568 0.012) 5.611 9.202 ( 0.502 -7.245 0.149) 7.263 9.208 ( 0.203 -6.744 0.142) 6.749 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -3.299 10.225 0.964) 10.787 1.769 ( 3.299 10.225 0.964) 10.787 1.876 ( -2.613 10.607 -0.819) 10.955 1.876 ( 2.613 10.607 -0.819) 10.955 1.946 ( -2.216 9.789 -2.042) 10.243 1.946 ( 2.216 9.789 -2.042) 10.243 1.991 ( -2.311 7.949 -4.512) 9.428 1.991 ( 2.311 7.949 -4.512) 9.428 2.164 ( -2.385 5.413 3.404) 6.824 2.164 ( 2.385 5.413 3.404) 6.824 2.229 ( -2.015 4.124 6.297) 7.792 2.229 ( 2.015 4.124 6.297) 7.792 2.361 ( -2.868 1.720 -1.994) 3.893 2.361 ( 2.868 1.720 -1.994) 3.893 2.442 ( -3.164 2.001 -3.341) 5.018 2.442 ( 3.164 2.001 -3.341) 5.018 2.559 ( -1.375 0.736 4.722) 4.972 2.559 ( 1.375 0.736 4.722) 4.972 2.727 ( -4.970 2.165 3.623) 6.520 2.727 ( 4.970 2.165 3.623) 6.520 2.976 ( -1.164 -1.776 -7.175) 7.482 2.976 ( 1.164 -1.776 -7.175) 7.482 3.184 ( -5.508 -3.162 -3.574) 7.287 3.184 ( 5.508 -3.162 -3.574) 7.287 3.308 ( -1.861 1.274 -1.243) 2.575 3.308 ( 1.861 1.274 -1.243) 2.575 3.383 ( -3.087 5.073 0.329) 5.947 3.383 ( 3.087 5.073 0.329) 5.947 3.540 ( -2.613 5.872 5.456) 8.430 3.540 ( 2.613 5.872 5.456) 8.430 3.623 ( -1.713 0.547 3.363) 3.814 3.623 ( 1.713 0.547 3.363) 3.814 3.814 ( -0.748 13.857 -2.331) 14.072 3.814 ( 0.748 13.857 -2.331) 14.072 3.888 ( -0.250 10.177 -1.128) 10.242 3.888 ( 0.250 10.177 -1.128) 10.242 4.745 ( -2.062 3.093 0.498) 3.750 4.745 ( 2.062 3.093 0.498) 3.750 4.773 ( -2.965 1.146 -0.424) 3.206 4.773 ( 2.965 1.146 -0.424) 3.206 5.150 ( -3.106 -5.877 0.878) 6.705 5.150 ( 3.106 -5.877 0.878) 6.705 5.213 ( -3.338 -4.714 -1.192) 5.898 5.213 ( 3.338 -4.714 -1.192) 5.898 6.362 ( -1.742 1.606 1.110) 2.617 6.362 ( 1.742 1.606 1.110) 2.617 6.515 ( -2.132 2.043 0.490) 2.993 6.515 ( 2.132 2.043 0.490) 2.993 6.556 ( -0.786 0.955 1.082) 1.644 6.556 ( 0.786 0.955 1.082) 1.644 6.636 ( -0.171 -0.467 -0.572) 0.758 6.636 ( 0.171 -0.467 -0.572) 0.758 6.737 ( -0.183 1.380 -2.287) 2.678 6.737 ( 0.183 1.380 -2.287) 2.678 6.840 ( -2.209 2.347 -1.774) 3.679 6.840 ( 2.209 2.347 -1.774) 3.679 6.933 ( -0.654 2.885 1.302) 3.232 6.933 ( 0.654 2.885 1.302) 3.232 7.096 ( -1.166 2.626 1.394) 3.194 7.096 ( 1.166 2.626 1.394) 3.194 7.168 ( -2.547 6.042 0.401) 6.569 7.168 ( 2.547 6.042 0.401) 6.569 7.274 ( -4.045 3.504 -1.910) 5.682 7.274 ( 4.045 3.504 -1.910) 5.682 7.408 ( -2.047 2.666 2.868) 4.418 7.408 ( 2.047 2.666 2.868) 4.418 7.516 ( -5.411 2.343 -1.705) 6.138 7.516 ( 5.411 2.343 -1.705) 6.138 7.633 ( -2.567 1.810 2.132) 3.796 7.633 ( 2.567 1.810 2.132) 3.796 7.920 ( -3.970 -4.849 -0.191) 6.270 7.920 ( 3.970 -4.849 -0.191) 6.270 7.986 ( -4.482 0.439 -3.377) 5.629 7.986 ( 4.482 0.439 -3.377) 5.629 8.321 ( -0.589 -4.935 1.055) 5.080 8.321 ( 0.589 -4.935 1.055) 5.080 8.620 ( -1.993 -3.336 -0.719) 3.952 8.620 ( 1.993 -3.336 -0.719) 3.952 8.796 ( -1.965 -3.328 0.356) 3.881 8.796 ( 1.965 -3.328 0.356) 3.881 9.152 ( -0.816 -5.514 0.236) 5.579 9.152 ( 0.816 -5.514 0.236) 5.579 9.210 ( -0.143 -6.910 0.320) 6.919 9.210 ( 0.143 -6.910 0.320) 6.919 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 0.000 9.531 0.606) 9.550 2.005 ( 0.000 10.009 -1.018) 10.061 2.017 ( 0.000 9.727 1.379) 9.824 2.071 ( 0.000 7.299 1.840) 7.528 2.109 ( 0.000 2.982 4.470) 5.373 2.143 ( 0.000 7.990 -1.133) 8.070 2.187 ( 0.000 4.449 0.074) 4.449 2.205 ( 0.000 3.663 0.003) 3.663 2.223 ( 0.000 2.746 -0.357) 2.769 2.233 ( 0.000 3.726 -3.159) 4.885 2.298 ( 0.000 3.912 3.130) 5.010 2.359 ( 0.000 0.839 1.313) 1.558 2.408 ( 0.000 6.420 0.627) 6.451 2.422 ( 0.000 -0.356 2.560) 2.585 2.466 ( 0.000 -0.576 -5.106) 5.138 2.468 ( 0.000 -0.915 -2.257) 2.435 2.536 ( 0.000 -0.799 1.163) 1.411 2.633 ( 0.000 -0.313 -0.885) 0.939 2.683 ( 0.000 -6.490 -5.494) 8.504 2.702 ( 0.000 -1.735 4.110) 4.461 2.812 ( 0.000 -4.555 -4.607) 6.478 2.830 ( 0.000 -0.309 0.265) 0.407 3.031 ( 0.000 -7.968 -1.967) 8.207 3.044 ( 0.000 -5.378 6.588) 8.504 3.091 ( 0.000 -6.630 -7.361) 9.907 3.194 ( 0.000 -6.274 1.289) 6.405 3.541 ( 0.000 -0.371 -0.544) 0.658 3.549 ( 0.000 -0.819 9.093) 9.130 3.581 ( 0.000 9.886 -2.322) 10.155 3.654 ( 0.000 5.173 0.443) 5.192 3.834 ( 0.000 12.150 2.968) 12.507 3.926 ( 0.000 6.899 -1.939) 7.167 3.948 ( 0.000 10.368 2.867) 10.757 3.959 ( 0.000 7.354 -7.336) 10.388 4.105 ( 0.000 12.823 0.696) 12.842 4.108 ( 0.000 11.646 0.753) 11.670 4.758 ( 0.000 2.428 0.169) 2.434 4.775 ( 0.000 3.709 -0.638) 3.763 4.832 ( 0.000 1.133 1.301) 1.725 4.894 ( 0.000 -0.200 -1.463) 1.477 5.002 ( 0.000 -2.494 -0.331) 2.516 5.013 ( 0.000 -2.499 -0.549) 2.559 5.102 ( 0.000 -5.092 2.513) 5.678 5.188 ( 0.000 -5.420 -1.589) 5.648 6.324 ( 0.000 3.930 0.871) 4.025 6.361 ( 0.000 3.103 -0.801) 3.205 6.482 ( 0.000 0.847 0.685) 1.089 6.502 ( 0.000 -0.984 0.266) 1.019 6.522 ( 0.000 -0.336 2.002) 2.030 6.533 ( 0.000 -0.115 0.603) 0.614 6.619 ( 0.000 -2.285 1.131) 2.550 6.691 ( 0.000 -2.192 -1.901) 2.902 6.741 ( 0.000 1.077 -1.786) 2.086 6.772 ( 0.000 1.210 -4.316) 4.483 6.838 ( 0.000 3.080 3.802) 4.893 6.964 ( 0.000 3.591 3.339) 4.904 6.999 ( 0.000 5.799 -4.351) 7.249 7.038 ( 0.000 4.964 -1.574) 5.208 7.150 ( 0.000 0.288 3.824) 3.835 7.153 ( 0.000 3.231 1.408) 3.524 7.223 ( 0.000 3.497 -0.312) 3.511 7.228 ( 0.000 -1.192 -2.228) 2.527 7.274 ( 0.000 0.765 -0.509) 0.919 7.364 ( 0.000 -3.890 -3.591) 5.294 7.460 ( 0.000 2.558 5.830) 6.366 7.518 ( 0.000 0.447 3.952) 3.977 7.561 ( 0.000 2.666 2.815) 3.877 7.661 ( 0.000 0.504 -0.960) 1.084 7.669 ( 0.000 -0.407 -0.233) 0.470 7.730 ( 0.000 -1.934 0.764) 2.080 7.780 ( 0.000 -0.309 -0.914) 0.965 7.832 ( 0.000 3.798 -6.377) 7.423 7.928 ( 0.000 -3.358 2.158) 3.992 8.089 ( 0.000 0.098 -4.461) 4.462 8.216 ( 0.000 -5.943 -0.624) 5.975 8.223 ( 0.000 -4.765 0.037) 4.765 8.496 ( 0.000 0.011 0.288) 0.288 8.588 ( 0.000 -2.263 -4.581) 5.110 8.684 ( 0.000 -3.997 3.510) 5.320 8.745 ( 0.000 -5.928 1.451) 6.104 9.036 ( 0.000 -3.487 0.564) 3.532 9.069 ( 0.000 -4.882 -0.685) 4.930 9.086 ( 0.000 -3.832 0.903) 3.937 9.097 ( 0.000 -4.415 0.496) 4.443 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -1.462 8.290 0.325) 8.424 1.980 ( -1.011 8.730 -1.446) 8.907 2.011 ( -2.323 6.298 2.940) 7.329 2.067 ( 0.078 7.154 -0.806) 7.200 2.098 ( -0.222 6.200 1.593) 6.405 2.142 ( 0.510 6.715 1.678) 6.940 2.173 ( -1.048 6.160 -1.798) 6.502 2.188 ( -2.890 5.807 -2.328) 6.892 2.228 ( 1.239 5.541 0.372) 5.690 2.250 ( 1.637 3.070 0.920) 3.598 2.307 ( -0.840 4.694 1.658) 5.048 2.352 ( 0.863 1.419 1.587) 2.297 2.361 ( -1.627 4.501 1.619) 5.053 2.405 ( -0.872 -1.098 -0.397) 1.457 2.462 ( 0.141 1.113 0.622) 1.283 2.504 ( 0.078 1.125 -2.985) 3.191 2.544 ( 0.125 -1.500 0.924) 1.766 2.631 ( -3.173 -0.870 4.368) 5.469 2.654 ( 2.170 1.778 1.770) 3.317 2.772 ( 6.358 -7.396 -8.157) 12.715 2.806 ( -0.850 -2.147 -0.434) 2.350 2.875 ( 1.730 -3.924 -5.708) 7.139 3.018 ( -1.369 -7.448 -1.320) 7.687 3.086 ( 3.400 -10.101 -2.385) 10.921 3.155 ( 4.263 -4.297 2.869) 6.698 3.187 ( 1.264 -4.708 -2.080) 5.300 3.422 ( -6.086 -0.717 4.930) 7.865 3.506 ( -5.033 -2.836 4.151) 7.113 3.652 ( 2.613 6.719 -0.528) 7.229 3.655 ( 1.562 7.980 -0.101) 8.132 3.794 ( -2.970 8.704 0.360) 9.203 3.817 ( -5.243 8.377 1.054) 9.939 4.018 ( 3.842 9.867 -1.111) 10.647 4.041 ( 3.545 10.351 -1.704) 11.073 4.114 ( 0.437 11.514 -0.059) 11.522 4.117 ( 0.875 12.303 0.257) 12.337 4.766 ( 0.788 2.419 0.129) 2.547 4.784 ( 0.863 3.111 -0.718) 3.307 4.818 ( -1.083 1.361 0.903) 1.960 4.861 ( -2.313 0.961 -1.010) 2.701 5.019 ( 1.457 -2.748 0.404) 3.136 5.055 ( 3.054 -3.138 -1.036) 4.500 5.089 ( -1.109 -4.700 2.291) 5.345 5.170 ( -1.652 -5.109 -1.544) 5.587 6.355 ( 2.479 3.332 1.025) 4.278 6.386 ( 1.736 2.341 -0.320) 2.932 6.504 ( 2.155 1.251 0.685) 2.584 6.521 ( 1.597 0.449 0.153) 1.666 6.534 ( 1.239 -1.408 1.633) 2.487 6.562 ( 2.557 0.284 0.474) 2.616 6.614 ( -0.773 -1.472 1.072) 1.978 6.692 ( -2.011 -0.271 -2.448) 3.180 6.742 ( 0.187 0.452 -2.040) 2.098 6.750 ( 0.239 0.836 -1.938) 2.124 6.829 ( -0.747 1.350 2.486) 2.925 6.952 ( -3.193 1.829 -0.581) 3.725 6.985 ( 0.565 4.715 0.679) 4.797 7.022 ( -1.559 3.867 0.153) 4.172 7.138 ( -0.712 1.791 0.408) 1.970 7.160 ( -0.146 2.742 0.959) 2.909 7.225 ( 2.020 2.617 -1.119) 3.490 7.243 ( -0.920 -1.413 -2.578) 3.081 7.281 ( 1.959 2.643 0.033) 3.290 7.369 ( 1.736 -1.375 -2.065) 3.028 7.441 ( -2.803 2.826 2.821) 4.879 7.489 ( -4.255 1.890 2.255) 5.173 7.508 ( -2.178 -0.294 4.531) 5.036 7.628 ( 0.046 3.617 -0.875) 3.722 7.660 ( -5.579 -3.202 2.129) 6.775 7.723 ( 0.039 -0.010 -0.639) 0.640 7.766 ( 1.369 -1.135 0.370) 1.816 7.892 ( 3.627 0.245 -6.224) 7.208 7.905 ( -1.111 -1.557 2.609) 3.235 8.065 ( -2.323 0.141 -4.407) 4.984 8.217 ( 0.099 -5.822 -0.735) 5.869 8.222 ( -0.081 -5.052 -0.184) 5.056 8.529 ( 2.588 -0.255 0.051) 2.601 8.594 ( 0.154 -1.821 -2.964) 3.482 8.692 ( 0.959 -3.937 2.590) 4.809 8.740 ( -0.580 -5.324 1.291) 5.509 9.046 ( 0.805 -3.463 0.450) 3.584 9.072 ( -0.027 -4.209 -0.495) 4.238 9.087 ( 0.252 -4.312 0.835) 4.399 9.098 ( 0.070 -4.440 0.430) 4.461 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -1.155 7.243 0.788) 7.377 1.942 ( 1.155 7.243 0.788) 7.377 2.022 ( -2.684 5.452 -1.686) 6.306 2.022 ( 2.684 5.452 -1.686) 6.306 2.125 ( -1.624 7.027 1.256) 7.320 2.125 ( 1.624 7.027 1.256) 7.320 2.161 ( -0.594 8.623 -2.032) 8.879 2.161 ( 0.594 8.623 -2.032) 8.879 2.262 ( -1.621 4.751 2.479) 5.599 2.262 ( 1.621 4.751 2.479) 5.599 2.312 ( -2.371 4.031 2.582) 5.342 2.312 ( 2.371 4.031 2.582) 5.342 2.384 ( -1.424 0.805 -1.256) 2.063 2.384 ( 1.424 0.805 -1.256) 2.063 2.478 ( -1.633 1.704 0.193) 2.368 2.478 ( 1.633 1.704 0.193) 2.368 2.568 ( -2.331 0.334 1.654) 2.878 2.568 ( 2.331 0.334 1.654) 2.878 2.740 ( -4.428 -0.550 3.775) 5.845 2.740 ( 4.428 -0.550 3.775) 5.845 2.878 ( -2.000 -6.808 -9.596) 11.935 2.878 ( 2.000 -6.808 -9.596) 11.935 3.044 ( -4.393 -8.076 -4.898) 10.417 3.044 ( 4.393 -8.076 -4.898) 10.417 3.244 ( -3.599 -3.752 2.898) 5.952 3.244 ( 3.599 -3.752 2.898) 5.952 3.376 ( -5.115 -5.002 4.321) 8.358 3.376 ( 5.115 -5.002 4.321) 8.358 3.696 ( -0.804 8.219 0.765) 8.294 3.696 ( 0.804 8.219 0.765) 8.294 3.740 ( -0.941 7.599 0.057) 7.658 3.740 ( 0.941 7.599 0.057) 7.658 4.071 ( -0.856 11.647 0.198) 11.680 4.071 ( 0.856 11.647 0.198) 11.680 4.124 ( -0.365 11.068 -1.224) 11.141 4.124 ( 0.365 11.068 -1.224) 11.141 4.788 ( -1.091 1.780 0.039) 2.088 4.788 ( 1.091 1.780 0.039) 2.088 4.817 ( -1.681 2.448 -0.489) 3.009 4.817 ( 1.681 2.448 -0.489) 3.009 5.055 ( -1.792 -3.503 1.494) 4.209 5.055 ( 1.792 -3.503 1.494) 4.209 5.122 ( -2.871 -4.346 -1.333) 5.376 5.122 ( 2.871 -4.346 -1.333) 5.376 6.398 ( -0.999 2.116 0.808) 2.475 6.398 ( 0.999 2.116 0.808) 2.475 6.549 ( -0.684 -0.705 0.480) 1.093 6.549 ( 0.684 -0.705 0.480) 1.093 6.570 ( -2.957 2.128 1.204) 3.837 6.570 ( 2.957 2.128 1.204) 3.837 6.625 ( -2.854 -0.179 -1.367) 3.169 6.625 ( 2.854 -0.179 -1.367) 3.169 6.754 ( -1.955 0.708 -0.640) 2.176 6.754 ( 1.955 0.708 -0.640) 2.176 6.858 ( -4.568 -0.601 -0.257) 4.615 6.858 ( 4.568 -0.601 -0.257) 4.615 7.000 ( -0.842 3.777 0.904) 3.974 7.000 ( 0.842 3.777 0.904) 3.974 7.139 ( -1.138 1.179 -0.910) 1.874 7.139 ( 1.138 1.179 -0.910) 1.874 7.252 ( -0.688 2.924 -1.657) 3.431 7.252 ( 0.688 2.924 -1.657) 3.431 7.337 ( -3.879 3.180 0.445) 5.036 7.337 ( 3.879 3.180 0.445) 5.036 7.432 ( -3.469 0.260 2.193) 4.112 7.432 ( 3.469 0.260 2.193) 4.112 7.517 ( -5.542 -1.723 0.751) 5.852 7.517 ( 5.542 -1.723 0.751) 5.852 7.676 ( -2.770 2.537 0.996) 3.886 7.676 ( 2.770 2.537 0.996) 3.886 7.839 ( -3.748 -3.384 1.348) 5.227 7.839 ( 3.748 -3.384 1.348) 5.227 7.994 ( -4.323 0.635 -4.623) 6.361 7.994 ( 4.323 0.635 -4.623) 6.361 8.220 ( -0.129 -5.507 -0.640) 5.546 8.220 ( 0.129 -5.507 -0.640) 5.546 8.578 ( -1.724 -0.930 -0.666) 2.069 8.578 ( 1.724 -0.930 -0.666) 2.069 8.719 ( -1.337 -4.337 1.309) 4.724 8.719 ( 1.337 -4.337 1.309) 4.724 9.063 ( -0.736 -3.480 0.173) 3.561 9.063 ( 0.736 -3.480 0.173) 3.561 9.096 ( -0.348 -4.624 0.405) 4.655 9.096 ( 0.348 -4.624 0.405) 4.655 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 0.000 2.889 1.979) 3.502 2.138 ( 0.000 2.250 2.307) 3.223 2.146 ( 0.000 6.283 4.142) 7.525 2.165 ( 0.000 3.232 -0.169) 3.236 2.190 ( 0.000 5.090 0.004) 5.090 2.242 ( 0.000 1.305 -0.112) 1.310 2.246 ( 0.000 1.100 -0.969) 1.466 2.266 ( 0.000 3.057 0.087) 3.058 2.280 ( 0.000 1.653 -1.177) 2.029 2.300 ( 0.000 0.367 -2.255) 2.285 2.340 ( 0.000 -0.245 2.088) 2.102 2.348 ( 0.000 1.921 0.225) 1.934 2.368 ( 0.000 -3.164 3.277) 4.555 2.447 ( 0.000 -1.141 -2.125) 2.412 2.458 ( 0.000 -0.012 -1.542) 1.542 2.481 ( 0.000 -4.158 -0.641) 4.207 2.523 ( 0.000 3.522 -4.148) 5.441 2.559 ( 0.000 -1.893 -3.916) 4.350 2.659 ( 0.000 -0.632 1.997) 2.095 2.663 ( 0.000 -1.429 2.861) 3.198 2.786 ( 0.000 2.572 -2.193) 3.380 2.847 ( 0.000 2.266 -1.436) 2.683 2.900 ( 0.000 -7.485 -4.706) 8.841 2.913 ( 0.000 -4.203 -2.025) 4.666 3.034 ( 0.000 0.050 3.758) 3.758 3.083 ( 0.000 -4.577 2.311) 5.127 3.522 ( 0.000 -0.711 1.927) 2.054 3.525 ( 0.000 -0.969 4.739) 4.837 3.701 ( 0.000 3.206 -1.394) 3.495 3.720 ( 0.000 1.268 -0.105) 1.273 4.032 ( 0.000 3.455 -4.845) 5.951 4.045 ( 0.000 7.273 3.462) 8.055 4.046 ( 0.000 2.064 -4.233) 4.710 4.091 ( 0.000 2.752 -0.266) 2.765 4.275 ( 0.000 4.743 1.902) 5.110 4.280 ( 0.000 4.444 1.925) 4.843 4.790 ( 0.000 0.996 -0.582) 1.153 4.805 ( 0.000 -0.358 -1.547) 1.588 4.850 ( 0.000 1.017 0.644) 1.204 4.876 ( 0.000 -1.434 -0.219) 1.450 4.997 ( 0.000 1.492 0.029) 1.492 4.997 ( 0.000 0.535 0.136) 0.552 5.043 ( 0.000 -0.858 1.335) 1.587 5.091 ( 0.000 -4.394 -0.880) 4.481 6.401 ( 0.000 3.682 0.260) 3.692 6.417 ( 0.000 2.482 -0.525) 2.537 6.471 ( 0.000 -2.091 0.476) 2.144 6.472 ( 0.000 -1.983 0.413) 2.025 6.537 ( 0.000 0.700 0.580) 0.909 6.544 ( 0.000 1.576 0.323) 1.609 6.583 ( 0.000 -0.279 2.096) 2.114 6.633 ( 0.000 -3.488 -0.229) 3.495 6.762 ( 0.000 0.965 -2.566) 2.741 6.777 ( 0.000 -0.455 -3.929) 3.956 6.911 ( 0.000 4.050 5.536) 6.859 6.978 ( 0.000 -2.045 6.038) 6.375 7.124 ( 0.000 6.384 -3.662) 7.360 7.126 ( 0.000 3.849 -1.537) 4.145 7.171 ( 0.000 1.913 -0.823) 2.083 7.190 ( 0.000 0.249 -0.058) 0.255 7.191 ( 0.000 -2.373 -1.319) 2.715 7.249 ( 0.000 -3.521 -5.278) 6.344 7.275 ( 0.000 -1.620 -0.306) 1.649 7.278 ( 0.000 -0.236 -0.831) 0.864 7.490 ( 0.000 0.734 8.246) 8.278 7.503 ( 0.000 -0.871 8.810) 8.853 7.598 ( 0.000 1.357 0.633) 1.497 7.634 ( 0.000 -2.253 -0.219) 2.264 7.699 ( 0.000 2.060 -0.432) 2.105 7.718 ( 0.000 -0.108 -0.396) 0.410 7.797 ( 0.000 1.950 -2.403) 3.095 7.847 ( 0.000 -2.620 -3.606) 4.458 7.949 ( 0.000 5.693 -1.721) 5.947 8.078 ( 0.000 -6.133 -3.819) 7.225 8.099 ( 0.000 -0.092 -1.991) 1.993 8.140 ( 0.000 -3.441 -1.350) 3.696 8.527 ( 0.000 2.635 1.231) 2.908 8.560 ( 0.000 -0.604 -1.241) 1.380 8.615 ( 0.000 -2.389 1.514) 2.829 8.635 ( 0.000 -4.602 1.277) 4.775 8.993 ( 0.000 -0.881 -0.043) 0.882 9.003 ( 0.000 -1.905 -0.360) 1.938 9.034 ( 0.000 -1.388 1.004) 1.713 9.036 ( 0.000 -1.653 0.944) 1.904 ======================= Grid point 96 (41/63) ======================= q-point: ( 0.25 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.078 ( -2.825 3.448 1.982) 4.878 2.091 ( -2.349 2.104 2.070) 3.772 2.098 ( -2.673 4.002 2.009) 5.215 2.146 ( -2.952 0.624 0.599) 3.076 2.192 ( 1.197 5.730 0.803) 5.908 2.253 ( 0.150 3.771 0.257) 3.783 2.278 ( 0.897 2.907 -0.714) 3.125 2.284 ( 0.447 2.766 -1.016) 2.980 2.287 ( 0.955 0.381 -1.077) 1.489 2.301 ( 0.881 -0.108 -1.686) 1.906 2.338 ( -1.259 -3.156 2.061) 3.974 2.351 ( 0.071 -0.740 1.366) 1.555 2.403 ( 3.954 5.875 0.486) 7.098 2.459 ( 0.883 3.668 -1.211) 3.962 2.484 ( 2.385 0.646 -0.288) 2.488 2.507 ( 2.330 -2.047 0.170) 3.106 2.542 ( 0.620 1.865 -1.707) 2.603 2.599 ( 2.749 -4.563 -3.784) 6.534 2.611 ( -2.934 0.012 2.033) 3.570 2.682 ( 0.525 -5.556 -1.102) 5.688 2.789 ( 0.605 3.045 -1.917) 3.649 2.847 ( -0.533 1.286 -2.865) 3.185 2.896 ( -0.347 -5.323 -3.995) 6.664 2.921 ( 0.392 -5.740 -2.584) 6.307 3.094 ( 5.340 -1.574 3.609) 6.635 3.108 ( 3.061 -2.853 2.226) 4.739 3.404 ( -8.509 -0.072 5.223) 9.984 3.435 ( -7.628 -3.102 4.890) 9.577 3.748 ( 2.818 2.918 -2.015) 4.529 3.758 ( 3.269 2.141 -2.823) 4.820 3.926 ( -5.312 3.888 -1.466) 6.744 3.934 ( -5.230 3.040 -0.861) 6.111 4.170 ( 5.307 4.944 -0.119) 7.254 4.185 ( 4.773 3.626 -0.774) 6.044 4.277 ( -0.079 4.558 1.527) 4.808 4.282 ( -0.016 4.137 1.552) 4.418 4.802 ( 0.988 1.178 -0.544) 1.631 4.814 ( 0.766 0.139 -1.335) 1.546 4.843 ( -0.585 1.169 0.407) 1.370 4.866 ( -0.945 -0.733 -0.470) 1.285 5.003 ( 0.740 0.988 0.478) 1.324 5.017 ( 1.502 -0.715 -0.162) 1.672 5.037 ( -0.542 -0.603 1.219) 1.464 5.080 ( -0.996 -3.968 -0.774) 4.164 6.423 ( 1.651 3.486 0.522) 3.893 6.434 ( 1.170 2.449 0.101) 2.716 6.486 ( 1.292 -2.150 0.758) 2.620 6.491 ( 1.346 -2.711 0.731) 3.114 6.557 ( 2.103 1.060 -0.342) 2.380 6.565 ( 1.842 0.192 -0.386) 1.891 6.609 ( 2.291 1.689 1.748) 3.340 6.661 ( 1.558 -2.612 -1.171) 3.259 6.748 ( -0.624 0.400 -1.731) 1.883 6.756 ( -1.203 -0.221 -2.547) 2.826 6.875 ( -3.319 3.300 4.965) 6.823 6.939 ( -4.153 -2.587 5.114) 7.078 7.079 ( -1.853 4.682 -2.669) 5.699 7.096 ( -1.614 3.417 -0.795) 3.862 7.143 ( -2.038 -1.274 -1.927) 3.081 7.165 ( -2.540 -3.607 -2.257) 4.956 7.240 ( 3.777 3.368 0.235) 5.066 7.278 ( 3.489 1.719 -2.900) 4.852 7.310 ( 2.373 -0.367 -1.452) 2.806 7.323 ( 3.352 -2.326 -0.933) 4.185 7.475 ( -1.689 1.079 4.931) 5.322 7.493 ( -2.070 -0.793 6.259) 6.640 7.528 ( -5.270 2.191 1.935) 6.027 7.586 ( -5.345 -3.629 1.517) 6.637 7.692 ( 0.640 2.443 -0.136) 2.529 7.720 ( 1.465 -0.613 -0.259) 1.609 7.779 ( -1.556 2.136 -0.603) 2.710 7.833 ( -1.658 -3.102 -0.206) 3.523 7.972 ( 2.148 5.065 -3.657) 6.606 8.075 ( -1.631 1.173 -4.056) 4.527 8.090 ( 0.602 -6.340 -2.455) 6.825 8.131 ( -0.800 -4.021 -2.011) 4.566 8.552 ( 1.901 2.272 0.957) 3.113 8.578 ( 1.171 0.156 -0.814) 1.435 8.621 ( 0.607 -2.797 1.588) 3.273 8.640 ( 0.256 -4.295 1.166) 4.458 9.003 ( 0.804 -0.891 0.095) 1.204 9.012 ( 0.747 -1.821 -0.211) 1.980 9.032 ( -0.220 -1.315 0.916) 1.618 9.036 ( -0.073 -1.763 0.737) 1.913 ======================= Grid point 97 (42/63) ======================= q-point: (-0.50 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( -0.611 4.014 1.974) 4.515 2.052 ( 0.611 4.014 1.974) 4.515 2.089 ( -1.568 0.728 0.990) 1.992 2.089 ( 1.568 0.728 0.990) 1.992 2.229 ( -1.931 4.611 1.013) 5.100 2.229 ( 1.931 4.611 1.013) 5.100 2.289 ( -0.205 3.636 -1.438) 3.916 2.289 ( 0.205 3.636 -1.438) 3.916 2.307 ( -1.390 -1.178 0.708) 1.954 2.307 ( 1.390 -1.178 0.708) 1.954 2.333 ( -1.534 -0.956 -0.008) 1.808 2.333 ( 1.534 -0.956 -0.008) 1.808 2.474 ( -1.217 7.839 -1.167) 8.018 2.474 ( 1.217 7.839 -1.167) 8.018 2.517 ( -1.489 2.472 1.075) 3.080 2.517 ( 1.489 2.472 1.075) 3.080 2.562 ( -1.627 -1.138 0.222) 1.998 2.562 ( 1.627 -1.138 0.222) 1.998 2.658 ( -2.800 -8.081 -2.074) 8.800 2.658 ( 2.800 -8.081 -2.074) 8.800 2.821 ( -1.924 2.195 -3.265) 4.379 2.821 ( 1.924 2.195 -3.265) 4.379 2.906 ( -1.349 -5.843 -4.777) 7.667 2.906 ( 1.349 -5.843 -4.777) 7.667 3.209 ( -3.995 0.520 4.116) 5.760 3.209 ( 3.995 0.520 4.116) 5.760 3.267 ( -4.906 -5.017 5.183) 8.724 3.267 ( 4.906 -5.017 5.183) 8.724 3.820 ( -3.027 3.891 -1.633) 5.193 3.820 ( 3.027 3.891 -1.633) 5.193 3.839 ( -2.887 2.124 -1.817) 4.018 3.839 ( 2.887 2.124 -1.817) 4.018 4.245 ( -0.837 5.470 1.110) 5.644 4.245 ( 0.837 5.470 1.110) 5.644 4.269 ( -0.640 3.189 0.284) 3.265 4.269 ( 0.640 3.189 0.284) 3.265 4.822 ( -0.684 1.616 -0.441) 1.809 4.822 ( 0.684 1.616 -0.441) 1.809 4.842 ( -1.080 -0.086 -0.639) 1.258 4.842 ( 1.080 -0.086 -0.639) 1.258 5.022 ( -0.894 0.126 0.928) 1.294 5.022 ( 0.894 0.126 0.928) 1.294 5.051 ( -1.651 -2.703 -0.491) 3.205 5.051 ( 1.651 -2.703 -0.491) 3.205 6.447 ( -0.246 2.853 0.777) 2.967 6.447 ( 0.246 2.853 0.777) 2.967 6.505 ( -0.250 -2.952 1.010) 3.130 6.505 ( 0.250 -2.952 1.010) 3.130 6.613 ( -1.809 1.606 -1.079) 2.649 6.613 ( 1.809 1.606 -1.079) 2.649 6.628 ( -2.907 0.038 -1.746) 3.391 6.628 ( 2.907 0.038 -1.746) 3.391 6.777 ( -3.955 1.905 1.983) 4.817 6.777 ( 3.955 1.905 1.983) 4.817 6.825 ( -5.245 -2.488 1.995) 6.139 6.825 ( 5.245 -2.488 1.995) 6.139 7.072 ( -0.804 3.373 -1.052) 3.624 7.072 ( 0.804 3.373 -1.052) 3.624 7.128 ( -0.859 -2.087 -2.264) 3.197 7.128 ( 0.859 -2.087 -2.264) 3.197 7.314 ( -2.042 3.529 -0.938) 4.183 7.314 ( 2.042 3.529 -0.938) 4.183 7.368 ( -1.629 -0.998 -1.378) 2.356 7.368 ( 1.629 -0.998 -1.378) 2.356 7.438 ( -2.080 1.152 3.167) 3.960 7.438 ( 2.080 1.152 3.167) 3.960 7.474 ( -2.995 -2.191 2.240) 4.335 7.474 ( 2.995 -2.191 2.240) 4.335 7.729 ( -2.200 2.735 0.922) 3.629 7.729 ( 2.200 2.735 0.922) 3.629 7.781 ( -2.888 -2.645 1.620) 4.238 7.781 ( 2.888 -2.645 1.620) 4.238 8.026 ( -2.736 2.966 -4.189) 5.816 8.026 ( 2.736 2.966 -4.189) 5.816 8.110 ( -1.073 -5.320 -2.945) 6.175 8.110 ( 1.073 -5.320 -2.945) 6.175 8.584 ( -0.796 1.539 0.324) 1.762 8.584 ( 0.796 1.539 0.324) 1.762 8.637 ( -0.631 -3.726 1.171) 3.956 8.637 ( 0.631 -3.726 1.171) 3.956 9.019 ( -0.551 -0.873 0.329) 1.084 9.019 ( 0.551 -0.873 0.329) 1.084 9.030 ( -0.442 -2.000 0.438) 2.095 9.030 ( 0.442 -2.000 0.438) 2.095 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 0.000 -20.947) 20.947 0.803 ( 0.000 0.000 20.947) 20.947 0.894 ( 0.000 0.000 -22.325) 22.325 0.894 ( 0.000 0.000 22.325) 22.325 1.476 ( 0.000 0.000 -32.377) 32.377 1.476 ( 0.000 0.000 32.377) 32.377 1.624 ( 0.000 0.000 -5.123) 5.123 1.624 ( 0.000 0.000 5.123) 5.123 1.722 ( 0.000 0.000 -0.023) 0.023 1.722 ( 0.000 0.000 0.023) 0.023 1.823 ( 0.000 0.000 -11.108) 11.108 1.823 ( 0.000 0.000 11.108) 11.108 1.874 ( 0.000 0.000 -3.506) 3.506 1.874 ( 0.000 0.000 3.506) 3.506 1.984 ( 0.000 0.000 -4.731) 4.731 1.984 ( 0.000 0.000 4.731) 4.731 1.995 ( 0.000 0.000 -2.090) 2.090 1.995 ( 0.000 0.000 2.090) 2.090 2.348 ( 0.000 0.000 -0.657) 0.657 2.348 ( 0.000 0.000 0.657) 0.657 2.447 ( 0.000 0.000 -1.898) 1.898 2.447 ( 0.000 0.000 1.898) 1.898 2.561 ( 0.000 0.000 -16.660) 16.660 2.561 ( 0.000 0.000 16.660) 16.660 2.802 ( 0.000 0.000 -15.798) 15.798 2.802 ( 0.000 0.000 15.798) 15.798 3.290 ( 0.000 0.000 -12.824) 12.824 3.290 ( 0.000 0.000 12.824) 12.824 3.410 ( 0.000 0.000 -1.644) 1.644 3.410 ( 0.000 0.000 1.644) 1.644 3.650 ( 0.000 0.000 -8.727) 8.727 3.650 ( 0.000 0.000 8.727) 8.727 3.953 ( 0.000 0.000 -4.553) 4.553 3.953 ( 0.000 0.000 4.553) 4.553 4.100 ( 0.000 0.000 -5.491) 5.491 4.100 ( 0.000 0.000 5.491) 5.491 4.668 ( 0.000 0.000 -2.574) 2.574 4.668 ( 0.000 0.000 2.574) 2.574 4.884 ( 0.000 0.000 -1.237) 1.237 4.884 ( 0.000 0.000 1.237) 1.237 5.291 ( 0.000 0.000 -2.004) 2.004 5.291 ( 0.000 0.000 2.004) 2.004 5.711 ( 0.000 0.000 -4.991) 4.991 5.711 ( 0.000 0.000 4.991) 4.991 5.904 ( 0.000 0.000 -5.084) 5.084 5.904 ( 0.000 0.000 5.084) 5.084 6.044 ( 0.000 0.000 -3.148) 3.148 6.044 ( 0.000 0.000 3.148) 3.148 6.117 ( 0.000 0.000 -1.569) 1.569 6.117 ( 0.000 0.000 1.569) 1.569 6.375 ( 0.000 0.000 -0.791) 0.791 6.375 ( 0.000 0.000 0.791) 0.791 6.392 ( 0.000 0.000 -2.510) 2.510 6.392 ( 0.000 0.000 2.510) 2.510 6.668 ( 0.000 0.000 -4.859) 4.859 6.668 ( 0.000 0.000 4.859) 4.859 6.726 ( 0.000 0.000 -0.299) 0.299 6.726 ( 0.000 0.000 0.299) 0.299 6.805 ( 0.000 0.000 -2.294) 2.294 6.805 ( 0.000 0.000 2.294) 2.294 6.885 ( 0.000 0.000 -0.234) 0.234 6.885 ( 0.000 0.000 0.234) 0.234 7.069 ( 0.000 0.000 -1.710) 1.710 7.069 ( 0.000 0.000 1.710) 1.710 7.104 ( 0.000 0.000 -11.917) 11.917 7.104 ( 0.000 0.000 11.917) 11.917 7.107 ( 0.000 0.000 -1.797) 1.797 7.107 ( 0.000 0.000 1.797) 1.797 7.670 ( 0.000 0.000 -1.579) 1.579 7.670 ( 0.000 0.000 1.579) 1.579 7.859 ( 0.000 0.000 -2.968) 2.968 7.859 ( 0.000 0.000 2.968) 2.968 8.172 ( 0.000 0.000 -0.854) 0.854 8.172 ( 0.000 0.000 0.854) 0.854 8.659 ( 0.000 0.000 -1.875) 1.875 8.659 ( 0.000 0.000 1.875) 1.875 8.960 ( 0.000 0.000 -4.982) 4.982 8.960 ( 0.000 0.000 4.982) 4.982 9.067 ( 0.000 0.000 -0.239) 0.239 9.067 ( 0.000 0.000 0.239) 0.239 9.615 ( 0.000 0.000 -3.163) 3.163 9.615 ( 0.000 0.000 3.163) 3.163 9.800 ( 0.000 0.000 -1.262) 1.262 9.800 ( 0.000 0.000 1.262) 1.262 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 9.459 0.000 -15.699) 18.329 0.905 ( 9.459 0.000 15.699) 18.329 1.009 ( 10.090 0.000 -18.506) 21.078 1.009 ( 10.090 0.000 18.506) 21.078 1.463 ( -12.722 0.000 -4.128) 13.375 1.463 ( -12.722 0.000 4.128) 13.375 1.511 ( -9.717 0.000 -7.284) 12.144 1.511 ( -9.717 0.000 7.284) 12.144 1.700 ( 14.958 0.000 -31.617) 34.976 1.700 ( 14.958 0.000 31.617) 34.976 1.876 ( 0.169 0.000 -2.492) 2.498 1.876 ( 0.169 0.000 2.492) 2.498 1.954 ( 5.567 0.000 -6.732) 8.735 1.954 ( 5.567 0.000 6.732) 8.735 2.022 ( 1.700 0.000 -1.203) 2.082 2.022 ( 1.700 0.000 1.203) 2.082 2.050 ( 5.369 0.000 -3.339) 6.323 2.050 ( 5.369 0.000 3.339) 6.323 2.358 ( 0.904 0.000 -0.936) 1.301 2.358 ( 0.904 0.000 0.936) 1.301 2.440 ( -0.621 0.000 -1.603) 1.719 2.440 ( -0.621 0.000 1.603) 1.719 2.495 ( -6.803 0.000 -14.854) 16.338 2.495 ( -6.803 0.000 14.854) 16.338 2.728 ( -5.928 0.000 -13.951) 15.158 2.728 ( -5.928 0.000 13.951) 15.158 2.931 ( -18.906 0.000 -11.395) 22.075 2.931 ( -18.906 0.000 11.395) 22.075 3.590 ( 5.952 0.000 -5.082) 7.826 3.590 ( 5.952 0.000 5.082) 7.826 3.772 ( 8.320 0.000 -7.588) 11.261 3.772 ( 8.320 0.000 7.588) 11.261 3.927 ( -2.087 0.000 -3.795) 4.330 3.927 ( -2.087 0.000 3.795) 4.330 4.106 ( 0.288 0.000 -3.782) 3.793 4.106 ( 0.288 0.000 3.782) 3.793 4.642 ( -1.079 0.000 -2.746) 2.951 4.642 ( -1.079 0.000 2.746) 2.951 4.867 ( -1.326 0.000 -3.476) 3.720 4.867 ( -1.326 0.000 3.476) 3.720 5.413 ( 9.600 0.000 -2.094) 9.826 5.413 ( 9.600 0.000 2.094) 9.826 5.725 ( 1.312 0.000 -4.856) 5.030 5.725 ( 1.312 0.000 4.856) 5.030 5.842 ( -4.057 0.000 -4.326) 5.930 5.842 ( -4.057 0.000 4.326) 5.930 5.894 ( -13.369 0.000 -5.485) 14.450 5.894 ( -13.369 0.000 5.485) 14.450 6.117 ( 4.790 0.000 -1.762) 5.104 6.117 ( 4.790 0.000 1.762) 5.104 6.355 ( -1.801 0.000 -0.672) 1.923 6.355 ( -1.801 0.000 0.672) 1.923 6.577 ( 8.553 0.000 -3.631) 9.292 6.577 ( 8.553 0.000 3.631) 9.292 6.672 ( 0.302 0.000 -3.738) 3.750 6.672 ( 0.302 0.000 3.738) 3.750 6.763 ( 4.756 0.000 -1.742) 5.065 6.763 ( 4.756 0.000 1.742) 5.065 6.794 ( -0.821 0.000 -1.930) 2.098 6.794 ( -0.821 0.000 1.930) 2.098 6.864 ( -0.969 0.000 -0.775) 1.241 6.864 ( -0.969 0.000 0.775) 1.241 7.076 ( 0.587 0.000 -1.610) 1.713 7.076 ( 0.587 0.000 1.610) 1.713 7.104 ( -0.300 0.000 -1.675) 1.701 7.104 ( -0.300 0.000 1.675) 1.701 7.113 ( -2.007 0.000 -8.874) 9.098 7.113 ( -2.007 0.000 8.874) 9.098 7.608 ( -2.702 0.000 -2.627) 3.769 7.608 ( -2.702 0.000 2.627) 3.769 7.839 ( -2.233 0.000 -2.438) 3.306 7.839 ( -2.233 0.000 2.438) 3.306 8.243 ( 5.208 0.000 -2.390) 5.731 8.243 ( 5.208 0.000 2.390) 5.731 8.646 ( -1.260 0.000 -2.144) 2.486 8.646 ( -1.260 0.000 2.144) 2.486 8.959 ( -0.092 0.000 -4.277) 4.278 8.959 ( -0.092 0.000 4.277) 4.278 9.040 ( -1.824 0.000 -1.713) 2.502 9.040 ( -1.824 0.000 1.713) 2.502 9.615 ( -0.001 0.000 -2.610) 2.610 9.615 ( -0.001 0.000 2.610) 2.610 9.752 ( -3.142 0.000 -1.318) 3.407 9.752 ( -3.142 0.000 1.318) 3.407 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -0.000 0.000 -0.000) 0.000 1.159 ( -0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 -0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 -0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.288 ( -0.000 0.000 -0.000) 0.000 1.288 ( -0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 -0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.062 ( -0.000 0.000 -0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.066 ( -0.000 0.000 -0.000) 0.000 2.066 ( -0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 -0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 -0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 -0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 -0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 5.618 ( 0.000 0.000 -0.000) 0.000 5.618 ( 0.000 0.000 0.000) 0.000 5.654 ( -0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 5.765 ( 0.000 0.000 -0.000) 0.000 5.765 ( 0.000 0.000 0.000) 0.000 5.770 ( -0.000 0.000 -0.000) 0.000 5.770 ( -0.000 0.000 0.000) 0.000 6.182 ( 0.000 0.000 -0.000) 0.000 6.182 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.676 ( 0.000 0.000 -0.000) 0.000 6.676 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 -0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 6.941 ( -0.000 0.000 0.000) 0.000 6.941 ( 0.000 0.000 0.000) 0.000 6.992 ( 0.000 0.000 -0.000) 0.000 6.992 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 -0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 -0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.598 ( 0.000 0.000 0.000) 0.000 7.598 ( 0.000 0.000 0.000) 0.000 7.802 ( -0.000 0.000 0.000) 0.000 7.802 ( 0.000 0.000 0.000) 0.000 8.312 ( 0.000 0.000 0.000) 0.000 8.312 ( 0.000 0.000 0.000) 0.000 8.624 ( 0.000 0.000 0.000) 0.000 8.624 ( 0.000 0.000 0.000) 0.000 8.958 ( 0.000 0.000 0.000) 0.000 8.958 ( 0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.616 ( 0.000 0.000 0.000) 0.000 9.616 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 10.347 -10.387) 14.661 0.913 ( 0.000 10.347 10.387) 14.661 0.982 ( 0.000 8.807 -13.340) 15.985 0.982 ( 0.000 8.807 13.340) 15.985 1.662 ( 0.000 6.686 -2.886) 7.282 1.662 ( 0.000 6.686 2.886) 7.282 1.702 ( 0.000 13.331 -10.007) 16.670 1.702 ( 0.000 13.331 10.007) 16.670 1.798 ( 0.000 10.249 -12.159) 15.902 1.798 ( 0.000 10.249 12.159) 15.902 1.853 ( 0.000 4.896 -8.459) 9.774 1.853 ( 0.000 4.896 8.459) 9.774 1.936 ( 0.000 1.455 -3.513) 3.802 1.936 ( 0.000 1.455 3.513) 3.802 1.982 ( 0.000 8.068 -1.110) 8.144 1.982 ( 0.000 8.068 1.110) 8.144 2.171 ( 0.000 12.286 -1.533) 12.381 2.171 ( 0.000 12.286 1.533) 12.381 2.384 ( 0.000 3.343 -0.612) 3.399 2.384 ( 0.000 3.343 0.612) 3.399 2.478 ( 0.000 2.958 -3.553) 4.623 2.478 ( 0.000 2.958 3.553) 4.623 2.599 ( 0.000 4.293 -13.887) 14.536 2.599 ( 0.000 4.293 13.887) 14.536 2.827 ( 0.000 2.842 -15.363) 15.624 2.827 ( 0.000 2.842 15.363) 15.624 3.304 ( 0.000 1.408 -11.245) 11.333 3.304 ( 0.000 1.408 11.245) 11.333 3.418 ( 0.000 0.934 -2.060) 2.262 3.418 ( 0.000 0.934 2.060) 2.262 3.613 ( 0.000 -3.354 -7.607) 8.314 3.613 ( 0.000 -3.354 7.607) 8.314 3.901 ( 0.000 -4.879 -4.519) 6.650 3.901 ( 0.000 -4.879 4.519) 6.650 4.062 ( 0.000 -3.801 -5.758) 6.899 4.062 ( 0.000 -3.801 5.758) 6.899 4.645 ( 0.000 -1.692 -1.740) 2.427 4.645 ( 0.000 -1.692 1.740) 2.427 4.862 ( 0.000 -1.612 -0.938) 1.865 4.862 ( 0.000 -1.612 0.938) 1.865 5.256 ( 0.000 -2.797 -1.381) 3.120 5.256 ( 0.000 -2.797 1.381) 3.120 5.631 ( 0.000 -5.597 -7.579) 9.422 5.631 ( 0.000 -5.597 7.579) 9.422 6.043 ( 0.000 13.799 -3.748) 14.299 6.043 ( 0.000 13.799 3.748) 14.299 6.154 ( 0.000 9.622 -3.530) 10.249 6.154 ( 0.000 9.622 3.530) 10.249 6.268 ( 0.000 5.967 -0.856) 6.028 6.268 ( 0.000 5.967 0.856) 6.028 6.406 ( 0.000 3.786 -6.131) 7.206 6.406 ( 0.000 3.786 6.131) 7.206 6.476 ( 0.000 9.553 -0.080) 9.553 6.476 ( 0.000 9.553 0.080) 9.553 6.670 ( 0.000 -0.351 -0.336) 0.486 6.670 ( 0.000 -0.351 0.336) 0.486 6.716 ( 0.000 -0.054 -4.501) 4.502 6.716 ( 0.000 -0.054 4.501) 4.502 6.817 ( 0.000 1.683 -1.795) 2.460 6.817 ( 0.000 1.683 1.795) 2.460 6.996 ( 0.000 8.825 -0.392) 8.834 6.996 ( 0.000 8.825 0.392) 8.834 7.033 ( 0.000 -0.990 -4.377) 4.488 7.033 ( 0.000 -0.990 4.377) 4.488 7.098 ( 0.000 -0.174 -2.460) 2.466 7.098 ( 0.000 -0.174 2.460) 2.466 7.190 ( 0.000 6.026 -5.170) 7.939 7.190 ( 0.000 6.026 5.170) 7.939 7.681 ( 0.000 0.987 -2.149) 2.365 7.681 ( 0.000 0.987 2.149) 2.365 7.871 ( 0.000 0.945 -2.967) 3.114 7.871 ( 0.000 0.945 2.967) 3.114 8.155 ( 0.000 -1.592 -2.297) 2.795 8.155 ( 0.000 -1.592 2.297) 2.795 8.623 ( 0.000 -3.615 -2.124) 4.193 8.623 ( 0.000 -3.615 2.124) 4.193 8.934 ( 0.000 -2.687 -4.495) 5.237 8.934 ( 0.000 -2.687 4.495) 5.237 9.004 ( 0.000 -5.603 -0.166) 5.605 9.004 ( 0.000 -5.603 0.166) 5.605 9.568 ( 0.000 -4.641 -2.518) 5.280 9.568 ( 0.000 -4.641 2.518) 5.280 9.714 ( 0.000 -7.639 -0.804) 7.681 9.714 ( 0.000 -7.639 0.804) 7.681 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 8.090 9.355 -12.483) 17.572 0.999 ( 8.090 9.355 12.483) 17.572 1.098 ( 10.098 7.820 -16.481) 20.850 1.098 ( 10.098 7.820 16.481) 20.850 1.501 ( -12.425 4.020 -3.892) 13.627 1.501 ( -12.425 4.020 3.892) 13.627 1.600 ( -9.831 8.115 -6.407) 14.267 1.600 ( -9.831 8.115 6.407) 14.267 1.876 ( 10.327 14.269 -19.770) 26.478 1.876 ( 10.327 14.269 19.770) 26.478 1.962 ( 3.987 4.932 -4.040) 7.520 1.962 ( 3.987 4.932 4.040) 7.520 1.973 ( 2.332 7.283 -0.514) 7.664 1.973 ( 2.332 7.283 0.514) 7.664 2.042 ( 6.390 3.541 -2.405) 7.692 2.042 ( 6.390 3.541 2.405) 7.692 2.194 ( 1.668 11.613 -1.610) 11.842 2.194 ( 1.668 11.613 1.610) 11.842 2.401 ( 1.184 3.921 -1.348) 4.312 2.401 ( 1.184 3.921 1.348) 4.312 2.458 ( -1.741 2.671 -3.735) 4.911 2.458 ( -1.741 2.671 3.735) 4.911 2.554 ( -4.164 5.647 -9.811) 12.062 2.554 ( -4.164 5.647 9.811) 12.062 2.753 ( -5.697 2.775 -13.484) 14.899 2.753 ( -5.697 2.775 13.484) 14.899 2.969 ( -18.400 4.168 -11.291) 21.987 2.969 ( -18.400 4.168 11.291) 21.987 3.575 ( 5.581 -1.562 -4.597) 7.397 3.575 ( 5.581 -1.562 4.597) 7.397 3.745 ( 8.394 -2.512 -7.000) 11.215 3.745 ( 8.394 -2.512 7.000) 11.215 3.880 ( -1.743 -4.489 -3.397) 5.894 3.880 ( -1.743 -4.489 3.397) 5.894 4.066 ( 0.229 -3.976 -3.939) 5.602 4.066 ( 0.229 -3.976 3.939) 5.602 4.634 ( -0.391 -0.568 -2.416) 2.513 4.634 ( -0.391 -0.568 2.416) 2.513 4.841 ( -1.567 -1.974 -2.923) 3.859 4.841 ( -1.567 -1.974 2.923) 3.859 5.349 ( 7.417 -4.587 -2.022) 8.952 5.349 ( 7.417 -4.587 2.022) 8.952 5.604 ( -2.811 -6.567 -7.262) 10.187 5.604 ( -2.811 -6.567 7.262) 10.187 6.005 ( -1.840 14.542 -1.681) 14.754 6.005 ( -1.840 14.542 1.681) 14.754 6.116 ( -7.423 13.430 -1.479) 15.416 6.116 ( -7.423 13.430 1.479) 15.416 6.226 ( 4.620 8.934 -1.482) 10.167 6.226 ( 4.620 8.934 1.482) 10.167 6.436 ( -2.031 7.184 -1.147) 7.553 6.436 ( -2.031 7.184 1.147) 7.553 6.581 ( 7.454 1.385 -4.267) 8.700 6.581 ( 7.454 1.385 4.267) 8.700 6.680 ( 1.519 -0.043 -0.381) 1.567 6.680 ( 1.519 -0.043 0.381) 1.567 6.724 ( 0.549 -0.562 -4.426) 4.495 6.724 ( 0.549 -0.562 4.426) 4.495 6.836 ( 2.444 2.156 -1.526) 3.599 6.836 ( 2.444 2.156 1.526) 3.599 6.949 ( -2.915 7.530 -1.730) 8.258 6.949 ( -2.915 7.530 1.730) 8.258 7.057 ( 1.021 -0.667 -2.045) 2.381 7.057 ( 1.021 -0.667 2.045) 2.381 7.086 ( -1.156 -0.068 -2.573) 2.821 7.086 ( -1.156 -0.068 2.573) 2.821 7.179 ( -2.103 4.520 -4.736) 6.876 7.179 ( -2.103 4.520 4.736) 6.876 7.626 ( -2.976 1.498 -2.704) 4.291 7.626 ( -2.976 1.498 2.704) 4.291 7.853 ( -1.684 1.280 -2.094) 2.976 7.853 ( -1.684 1.280 2.094) 2.976 8.218 ( 4.509 -2.526 -2.687) 5.825 8.218 ( 4.509 -2.526 2.687) 5.825 8.614 ( -0.849 -3.222 -2.081) 3.929 8.614 ( -0.849 -3.222 2.081) 3.929 8.934 ( -0.046 -2.562 -3.905) 4.670 8.934 ( -0.046 -2.562 3.905) 4.670 8.983 ( -1.472 -5.205 -1.396) 5.586 8.983 ( -1.472 -5.205 1.396) 5.586 9.566 ( -0.167 -4.826 -1.971) 5.216 9.566 ( -0.167 -4.826 1.971) 5.216 9.684 ( -2.016 -6.311 -1.477) 6.787 9.684 ( -2.016 -6.311 1.477) 6.787 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.000 6.405 -0.000) 6.405 1.221 ( -0.000 6.405 0.000) 6.405 1.229 ( 0.000 6.868 -0.000) 6.868 1.229 ( 0.000 6.868 0.000) 6.868 1.336 ( 0.000 4.356 -0.000) 4.356 1.336 ( 0.000 4.356 0.000) 4.356 1.372 ( -0.000 10.833 -0.000) 10.833 1.372 ( -0.000 10.833 0.000) 10.833 1.966 ( 0.000 7.749 0.000) 7.749 1.966 ( 0.000 7.749 0.000) 7.749 1.996 ( 0.000 1.021 -0.000) 1.021 1.996 ( 0.000 1.021 0.000) 1.021 2.110 ( 0.000 6.482 -0.000) 6.482 2.110 ( 0.000 6.482 0.000) 6.482 2.128 ( 0.000 5.423 -0.000) 5.423 2.128 ( 0.000 5.423 0.000) 5.423 2.238 ( 0.000 13.976 -0.000) 13.976 2.238 ( 0.000 13.976 0.000) 13.976 2.365 ( -0.000 6.430 -0.000) 6.430 2.365 ( 0.000 6.430 0.000) 6.430 2.449 ( -0.000 8.340 -0.000) 8.340 2.449 ( 0.000 8.340 0.000) 8.340 2.472 ( 0.000 3.732 -0.000) 3.732 2.472 ( 0.000 3.732 0.000) 3.732 2.693 ( -0.000 4.185 -0.000) 4.185 2.693 ( 0.000 4.185 0.000) 4.185 2.720 ( 0.000 2.344 0.000) 2.344 2.720 ( 0.000 2.344 0.000) 2.344 3.644 ( 0.000 -1.527 0.000) 1.527 3.644 ( 0.000 -1.527 0.000) 1.527 3.825 ( 0.000 -2.890 -0.000) 2.890 3.825 ( 0.000 -2.890 0.000) 2.890 3.866 ( 0.000 -4.207 0.000) 4.207 3.866 ( 0.000 -4.207 0.000) 4.207 4.068 ( 0.000 -3.937 0.000) 3.937 4.068 ( 0.000 -3.937 0.000) 3.937 4.634 ( 0.000 0.007 0.000) 0.007 4.634 ( 0.000 0.007 0.000) 0.007 4.820 ( 0.000 -2.280 0.000) 2.280 4.820 ( 0.000 -2.280 0.000) 2.280 5.500 ( 0.000 -6.516 -0.000) 6.516 5.500 ( 0.000 -6.516 -0.000) 6.516 5.510 ( -0.000 -7.016 0.000) 7.016 5.510 ( -0.000 -7.016 0.000) 7.016 5.995 ( 0.000 15.460 0.000) 15.460 5.995 ( 0.000 15.460 0.000) 15.460 6.022 ( 0.000 16.540 -0.000) 16.540 6.022 ( 0.000 16.540 0.000) 16.540 6.299 ( 0.000 10.153 0.000) 10.153 6.299 ( 0.000 10.153 0.000) 10.153 6.392 ( 0.000 6.384 0.000) 6.384 6.392 ( 0.000 6.384 0.000) 6.384 6.641 ( 0.000 -0.456 0.000) 0.456 6.641 ( 0.000 -0.456 0.000) 0.456 6.723 ( 0.000 4.506 -0.000) 4.506 6.723 ( 0.000 4.506 0.000) 4.506 6.728 ( -0.000 -3.452 -0.000) 3.452 6.728 ( -0.000 -3.452 0.000) 3.452 6.895 ( 0.000 3.284 -0.000) 3.284 6.895 ( 0.000 3.284 0.000) 3.284 6.952 ( -0.000 2.520 0.000) 2.520 6.952 ( 0.000 2.520 0.000) 2.520 6.993 ( 0.000 -0.286 -0.000) 0.286 6.993 ( 0.000 -0.286 0.000) 0.286 7.094 ( 0.000 1.864 -0.000) 1.864 7.094 ( 0.000 1.864 0.000) 1.864 7.134 ( 0.000 3.383 0.000) 3.383 7.134 ( 0.000 3.383 0.000) 3.383 7.601 ( 0.000 0.291 0.000) 0.291 7.601 ( 0.000 0.291 0.000) 0.291 7.828 ( 0.000 2.385 0.000) 2.385 7.828 ( 0.000 2.385 0.000) 2.385 8.277 ( 0.000 -3.535 0.000) 3.535 8.277 ( 0.000 -3.535 0.000) 3.535 8.600 ( 0.000 -2.493 0.000) 2.493 8.600 ( 0.000 -2.493 0.000) 2.493 8.933 ( 0.000 -2.339 0.000) 2.339 8.933 ( 0.000 -2.339 0.000) 2.339 8.965 ( 0.000 -5.118 0.000) 5.118 8.965 ( 0.000 -5.118 0.000) 5.118 9.563 ( 0.000 -5.033 0.000) 5.033 9.563 ( 0.000 -5.033 0.000) 5.033 9.660 ( 0.000 -5.320 0.000) 5.320 9.660 ( 0.000 -5.320 0.000) 5.320 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 0.000 14.105 -6.019) 15.336 1.160 ( 0.000 14.105 6.019) 15.336 1.227 ( 0.000 15.268 -5.116) 16.102 1.227 ( 0.000 15.268 5.116) 16.102 1.765 ( 0.000 6.031 -5.293) 8.024 1.765 ( 0.000 6.031 5.293) 8.024 1.852 ( 0.000 5.454 -2.754) 6.110 1.852 ( 0.000 5.454 2.754) 6.110 1.957 ( 0.000 3.099 -5.121) 5.985 1.957 ( 0.000 3.099 5.121) 5.985 2.031 ( 0.000 10.776 -5.496) 12.097 2.031 ( 0.000 10.776 5.496) 12.097 2.133 ( 0.000 10.324 -1.346) 10.411 2.133 ( 0.000 10.324 1.346) 10.411 2.284 ( 0.000 22.971 -13.959) 26.880 2.284 ( 0.000 22.971 13.959) 26.880 2.387 ( 0.000 7.810 -1.802) 8.015 2.387 ( 0.000 7.810 1.802) 8.015 2.466 ( 0.000 5.316 -0.669) 5.358 2.466 ( 0.000 5.316 0.669) 5.358 2.573 ( 0.000 7.958 -2.047) 8.217 2.573 ( 0.000 7.958 2.047) 8.217 2.759 ( 0.000 12.162 -7.391) 14.231 2.759 ( 0.000 12.162 7.391) 14.231 2.919 ( 0.000 6.450 -11.546) 13.225 2.919 ( 0.000 6.450 11.546) 13.225 3.346 ( 0.000 3.034 -6.975) 7.606 3.346 ( 0.000 3.034 6.975) 7.606 3.447 ( 0.000 1.686 -3.079) 3.511 3.447 ( 0.000 1.686 3.079) 3.511 3.538 ( 0.000 -3.503 -4.686) 5.850 3.538 ( 0.000 -3.503 4.686) 5.850 3.780 ( 0.000 -6.943 -4.730) 8.401 3.780 ( 0.000 -6.943 4.730) 8.401 3.961 ( 0.000 -6.055 -5.898) 8.452 3.961 ( 0.000 -6.055 5.898) 8.452 4.622 ( 0.000 -0.318 -1.111) 1.156 4.622 ( 0.000 -0.318 1.111) 1.156 4.838 ( 0.000 -0.688 -0.064) 0.691 4.838 ( 0.000 -0.688 0.064) 0.691 5.201 ( 0.000 -2.735 -1.096) 2.946 5.201 ( 0.000 -2.735 1.096) 2.946 5.524 ( 0.000 -5.589 -4.742) 7.330 5.524 ( 0.000 -5.589 4.742) 7.330 6.256 ( 0.000 -0.038 -1.578) 1.579 6.256 ( 0.000 -0.038 1.578) 1.579 6.339 ( 0.000 13.678 -0.662) 13.694 6.339 ( 0.000 13.678 0.662) 13.694 6.394 ( 0.000 8.763 -1.948) 8.977 6.394 ( 0.000 8.763 1.948) 8.977 6.515 ( 0.000 4.730 -3.294) 5.763 6.515 ( 0.000 4.730 3.294) 5.763 6.654 ( 0.000 4.499 -2.825) 5.313 6.654 ( 0.000 4.499 2.825) 5.313 6.680 ( 0.000 4.301 -0.345) 4.314 6.680 ( 0.000 4.301 0.345) 4.314 6.728 ( 0.000 1.367 -5.160) 5.337 6.728 ( 0.000 1.367 5.160) 5.337 6.881 ( 0.000 5.170 -2.592) 5.783 6.881 ( 0.000 5.170 2.592) 5.783 7.047 ( 0.000 2.669 -5.203) 5.847 7.047 ( 0.000 2.669 5.203) 5.847 7.130 ( 0.000 4.016 -3.261) 5.173 7.130 ( 0.000 4.016 3.261) 5.173 7.164 ( 0.000 7.638 -3.660) 8.469 7.164 ( 0.000 7.638 3.660) 8.469 7.325 ( 0.000 7.539 -3.669) 8.384 7.325 ( 0.000 7.539 3.669) 8.384 7.702 ( 0.000 1.005 -3.432) 3.576 7.702 ( 0.000 1.005 3.432) 3.576 7.881 ( 0.000 -0.164 -1.532) 1.541 7.881 ( 0.000 -0.164 1.532) 1.541 8.115 ( 0.000 -2.244 -4.294) 4.845 8.115 ( 0.000 -2.244 4.294) 4.845 8.523 ( 0.000 -6.274 -2.389) 6.714 8.523 ( 0.000 -6.274 2.389) 6.714 8.835 ( 0.000 -7.287 -2.189) 7.608 8.835 ( 0.000 -7.287 2.189) 7.608 8.911 ( 0.000 -3.011 -1.498) 3.363 8.911 ( 0.000 -3.011 1.498) 3.363 9.448 ( 0.000 -7.157 -1.109) 7.242 9.448 ( 0.000 -7.157 1.109) 7.242 9.541 ( 0.000 -9.477 -1.534) 9.600 9.541 ( 0.000 -9.477 1.534) 9.600 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 6.712 13.884 -5.271) 16.298 1.239 ( 6.712 13.884 5.271) 16.298 1.292 ( 6.616 12.041 -8.360) 16.083 1.292 ( 6.616 12.041 8.360) 16.083 1.621 ( -9.828 8.017 -3.028) 13.040 1.621 ( -9.828 8.017 3.028) 13.040 1.768 ( -9.258 8.005 -5.882) 13.578 1.768 ( -9.258 8.005 5.882) 13.578 1.995 ( 3.245 3.561 -4.712) 6.739 1.995 ( 3.245 3.561 4.712) 6.739 2.090 ( 3.956 5.567 -4.116) 7.974 2.090 ( 3.956 5.567 4.116) 7.974 2.150 ( 1.707 8.571 -2.536) 9.100 2.150 ( 1.707 8.571 2.536) 9.100 2.306 ( -0.757 12.492 -5.616) 13.718 2.306 ( -0.757 12.492 5.616) 13.718 2.425 ( 4.409 12.907 -5.487) 14.702 2.425 ( 4.409 12.907 5.487) 14.702 2.502 ( 3.010 6.764 -2.727) 7.890 2.502 ( 3.010 6.764 2.727) 7.890 2.578 ( 1.329 11.135 -0.789) 11.242 2.578 ( 1.329 11.135 0.789) 11.242 2.728 ( -2.132 11.713 -5.374) 13.062 2.728 ( -2.132 11.713 5.374) 13.062 2.853 ( -4.557 8.449 -9.174) 13.278 2.853 ( -4.557 8.449 9.174) 13.278 3.107 ( -14.942 9.931 -9.581) 20.339 3.107 ( -14.942 9.931 9.581) 20.339 3.527 ( 5.249 -3.305 -2.092) 6.546 3.527 ( 5.249 -3.305 2.092) 6.546 3.687 ( 7.386 -3.124 -5.007) 9.454 3.687 ( 7.386 -3.124 5.007) 9.454 3.767 ( -1.394 -6.608 -2.934) 7.364 3.767 ( -1.394 -6.608 2.934) 7.364 3.962 ( 0.084 -6.181 -3.943) 7.332 3.962 ( 0.084 -6.181 3.943) 7.332 4.631 ( 0.853 0.468 -1.809) 2.054 4.631 ( 0.853 0.468 1.809) 2.054 4.811 ( -2.113 -0.936 -2.212) 3.199 4.811 ( -2.113 -0.936 2.212) 3.199 5.265 ( 5.384 -3.972 -0.526) 6.711 5.265 ( 5.384 -3.972 0.526) 6.711 5.488 ( -3.380 -5.706 -4.247) 7.875 5.488 ( -3.380 -5.706 4.247) 7.875 6.249 ( -0.479 5.691 -0.823) 5.770 6.249 ( -0.479 5.691 0.823) 5.770 6.331 ( -0.806 10.493 -0.334) 10.529 6.331 ( -0.806 10.493 0.334) 10.529 6.424 ( 3.053 10.081 -2.729) 10.881 6.424 ( 3.053 10.081 2.729) 10.881 6.547 ( 1.218 3.132 -0.906) 3.480 6.547 ( 1.218 3.132 0.906) 3.480 6.648 ( -0.292 3.742 -3.213) 4.941 6.648 ( -0.292 3.742 3.213) 4.941 6.680 ( -0.104 1.343 -1.268) 1.850 6.680 ( -0.104 1.343 1.268) 1.850 6.761 ( 3.606 3.889 -4.419) 6.903 6.761 ( 3.606 3.889 4.419) 6.903 6.900 ( 1.829 4.830 -2.503) 5.739 6.900 ( 1.829 4.830 2.503) 5.739 7.056 ( -0.580 1.636 -2.302) 2.883 7.056 ( -0.580 1.636 2.302) 2.883 7.101 ( -3.575 6.814 -4.427) 8.877 7.101 ( -3.575 6.814 4.427) 8.877 7.147 ( 0.757 6.351 -1.998) 6.701 7.147 ( 0.757 6.351 1.998) 6.701 7.287 ( -3.228 6.572 -4.082) 8.383 7.287 ( -3.228 6.572 4.082) 8.383 7.655 ( -3.576 1.357 -2.548) 4.596 7.655 ( -3.576 1.357 2.548) 4.596 7.881 ( 0.008 1.196 -1.329) 1.788 7.881 ( 0.008 1.196 1.329) 1.788 8.149 ( 2.417 -4.258 -3.188) 5.843 8.149 ( 2.417 -4.258 3.188) 5.843 8.526 ( 0.213 -5.487 -1.855) 5.796 8.526 ( 0.213 -5.487 1.855) 5.796 8.836 ( 0.165 -7.108 -1.834) 7.342 8.836 ( 0.165 -7.108 1.834) 7.342 8.898 ( -1.112 -2.798 -1.370) 3.308 8.898 ( -1.112 -2.798 1.370) 3.308 9.441 ( -0.484 -7.393 -0.749) 7.446 9.441 ( -0.484 -7.393 0.749) 7.446 9.532 ( -0.594 -8.659 -1.109) 8.749 9.532 ( -0.594 -8.659 1.109) 8.749 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -0.000 11.212 -0.000) 11.212 1.400 ( -0.000 11.212 0.000) 11.212 1.421 ( 0.000 12.029 -0.000) 12.029 1.421 ( 0.000 12.029 0.000) 12.029 1.447 ( 0.000 7.181 -0.000) 7.181 1.447 ( 0.000 7.181 0.000) 7.181 1.585 ( -0.000 10.040 -0.000) 10.040 1.585 ( -0.000 10.040 0.000) 10.040 2.042 ( 0.000 3.347 -0.000) 3.347 2.042 ( 0.000 3.347 0.000) 3.347 2.119 ( 0.000 6.754 0.000) 6.754 2.119 ( 0.000 6.754 0.000) 6.754 2.231 ( -4.987 4.878 -2.377) 7.370 2.231 ( 4.986 4.877 -2.377) 7.369 2.231 ( -4.986 4.879 2.377) 7.370 2.231 ( 4.987 4.878 2.377) 7.370 2.486 ( 0.000 9.169 -0.000) 9.169 2.486 ( 0.000 9.169 0.000) 9.169 2.552 ( -0.000 5.893 0.000) 5.893 2.552 ( 0.000 5.893 0.000) 5.893 2.617 ( 0.000 15.655 0.000) 15.655 2.617 ( 0.000 15.655 0.000) 15.655 2.741 ( 0.000 20.013 -0.000) 20.013 2.741 ( -0.000 20.013 0.000) 20.013 2.829 ( -0.000 10.342 -0.000) 10.342 2.829 ( 0.000 10.342 -0.000) 10.342 2.833 ( -0.000 10.543 0.000) 10.543 2.833 ( 0.000 10.543 0.000) 10.543 3.602 ( 0.000 -2.925 0.000) 2.925 3.602 ( 0.000 -2.925 0.000) 2.925 3.734 ( 0.000 -6.409 -0.000) 6.409 3.734 ( 0.000 -6.409 0.000) 6.409 3.772 ( 0.000 -4.586 0.000) 4.586 3.772 ( 0.000 -4.586 0.000) 4.586 3.963 ( 0.000 -6.251 0.000) 6.251 3.963 ( 0.000 -6.251 0.000) 6.251 4.646 ( 0.000 1.377 0.000) 1.377 4.646 ( 0.000 1.377 0.000) 1.377 4.780 ( 0.000 -1.497 0.000) 1.497 4.780 ( 0.000 -1.497 0.000) 1.497 5.381 ( 0.000 -5.792 0.000) 5.792 5.381 ( 0.000 -5.792 -0.000) 5.792 5.397 ( 0.000 -5.015 0.000) 5.015 5.397 ( -0.000 -5.015 0.000) 5.015 6.243 ( 0.000 8.516 0.000) 8.516 6.243 ( 0.000 8.516 -0.000) 8.516 6.319 ( 0.000 12.144 -0.000) 12.144 6.319 ( 0.000 12.144 0.000) 12.144 6.489 ( -0.000 7.537 -0.000) 7.537 6.489 ( 0.000 7.537 0.000) 7.537 6.527 ( 0.000 5.420 -0.000) 5.420 6.527 ( 0.000 5.420 0.000) 5.420 6.650 ( 0.000 2.577 -0.000) 2.577 6.650 ( 0.000 2.577 0.000) 2.577 6.678 ( 0.000 -1.136 -0.000) 1.136 6.678 ( 0.000 -1.136 0.000) 1.136 6.830 ( 0.000 5.127 -0.000) 5.127 6.830 ( 0.000 5.127 0.000) 5.127 6.953 ( -0.000 3.867 -0.000) 3.867 6.953 ( -0.000 3.867 0.000) 3.867 6.992 ( 0.000 1.325 -0.000) 1.325 6.992 ( 0.000 1.325 0.000) 1.325 7.056 ( 0.000 6.608 0.000) 6.608 7.056 ( 0.000 6.608 0.000) 6.608 7.184 ( 0.000 7.206 -0.000) 7.206 7.184 ( 0.000 7.206 0.000) 7.206 7.228 ( 0.000 6.395 -0.000) 6.395 7.228 ( 0.000 6.395 0.000) 6.395 7.608 ( 0.000 0.462 0.000) 0.462 7.608 ( 0.000 0.462 0.000) 0.462 7.881 ( 0.000 2.663 0.000) 2.663 7.881 ( 0.000 2.663 0.000) 2.663 8.180 ( 0.000 -6.074 0.000) 6.074 8.180 ( 0.000 -6.074 0.000) 6.074 8.529 ( 0.000 -4.595 0.000) 4.595 8.529 ( 0.000 -4.595 0.000) 4.595 8.841 ( 0.000 -6.937 0.000) 6.937 8.841 ( 0.000 -6.937 0.000) 6.937 8.881 ( 0.000 -2.621 0.000) 2.621 8.881 ( 0.000 -2.621 0.000) 2.621 9.435 ( 0.000 -7.574 0.000) 7.574 9.435 ( 0.000 -7.574 0.000) 7.574 9.525 ( 0.000 -7.980 0.000) 7.980 9.525 ( 0.000 -7.980 0.000) 7.980 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.000 15.149 -3.485) 15.545 1.451 ( 0.000 15.149 3.485) 15.545 1.538 ( 0.000 15.719 -5.504) 16.655 1.538 ( 0.000 15.719 5.504) 16.655 1.898 ( 0.000 7.287 -3.085) 7.913 1.898 ( 0.000 7.287 3.085) 7.913 1.968 ( 0.000 6.318 -0.413) 6.331 1.968 ( 0.000 6.318 0.413) 6.331 2.037 ( 0.000 4.960 -3.388) 6.006 2.037 ( 0.000 4.960 3.388) 6.006 2.213 ( 0.000 7.015 -4.389) 8.275 2.213 ( 0.000 7.015 4.389) 8.275 2.287 ( 0.000 6.484 -5.387) 8.430 2.287 ( 0.000 6.484 5.387) 8.430 2.418 ( 0.000 0.031 -0.761) 0.762 2.418 ( 0.000 0.031 0.761) 0.762 2.529 ( 0.000 3.718 -2.191) 4.315 2.529 ( 0.000 3.718 2.191) 4.315 2.664 ( 0.000 8.354 -0.140) 8.356 2.664 ( 0.000 8.354 0.140) 8.356 2.859 ( 0.000 10.597 -8.310) 13.467 2.859 ( 0.000 10.597 8.310) 13.467 2.950 ( 0.000 12.583 -8.126) 14.978 2.950 ( 0.000 12.583 8.126) 14.978 3.127 ( 0.000 13.295 -0.408) 13.301 3.127 ( 0.000 13.295 0.408) 13.301 3.398 ( 0.000 -1.520 -4.977) 5.204 3.398 ( 0.000 -1.520 4.977) 5.204 3.470 ( 0.000 4.173 -2.550) 4.890 3.470 ( 0.000 4.173 2.550) 4.890 3.525 ( 0.000 1.820 -1.736) 2.516 3.525 ( 0.000 1.820 1.736) 2.516 3.678 ( 0.000 -0.582 -4.878) 4.912 3.678 ( 0.000 -0.582 4.878) 4.912 3.853 ( 0.000 -4.166 -3.553) 5.475 3.853 ( 0.000 -4.166 3.553) 5.475 4.638 ( 0.000 1.969 -0.840) 2.141 4.638 ( 0.000 1.969 0.840) 2.141 4.835 ( 0.000 0.329 -1.388) 1.427 4.835 ( 0.000 0.329 1.388) 1.427 5.145 ( 0.000 -3.120 -0.895) 3.246 5.145 ( 0.000 -3.120 0.895) 3.246 5.403 ( 0.000 -6.763 -1.000) 6.836 5.403 ( 0.000 -6.763 1.000) 6.836 6.254 ( 0.000 0.549 -1.614) 1.705 6.254 ( 0.000 0.549 1.614) 1.705 6.485 ( 0.000 2.533 -1.176) 2.793 6.485 ( 0.000 2.533 1.176) 2.793 6.531 ( 0.000 2.319 -1.909) 3.004 6.531 ( 0.000 2.319 1.909) 3.004 6.587 ( 0.000 5.112 -0.209) 5.116 6.587 ( 0.000 5.112 0.209) 5.116 6.698 ( 0.000 0.943 -2.053) 2.259 6.698 ( 0.000 0.943 2.053) 2.259 6.761 ( 0.000 3.489 -1.779) 3.916 6.761 ( 0.000 3.489 1.779) 3.916 6.797 ( 0.000 5.000 -2.043) 5.401 6.797 ( 0.000 5.000 2.043) 5.401 7.004 ( 0.000 6.518 -3.591) 7.442 7.004 ( 0.000 6.518 3.591) 7.442 7.124 ( 0.000 4.068 -5.206) 6.607 7.124 ( 0.000 4.068 5.206) 6.607 7.253 ( 0.000 7.360 -0.958) 7.422 7.253 ( 0.000 7.360 0.958) 7.422 7.291 ( 0.000 5.678 -5.986) 8.251 7.291 ( 0.000 5.678 5.986) 8.251 7.468 ( 0.000 6.605 -3.637) 7.540 7.468 ( 0.000 6.605 3.637) 7.540 7.714 ( 0.000 0.050 -3.036) 3.037 7.714 ( 0.000 0.050 3.036) 3.037 7.863 ( 0.000 -1.625 -0.073) 1.627 7.863 ( 0.000 -1.625 0.073) 1.627 8.076 ( 0.000 -1.869 -2.655) 3.247 8.076 ( 0.000 -1.869 2.655) 3.247 8.398 ( 0.000 -5.820 -2.134) 6.199 8.398 ( 0.000 -5.820 2.134) 6.199 8.690 ( 0.000 -7.096 -0.762) 7.137 8.690 ( 0.000 -7.096 0.762) 7.137 8.865 ( 0.000 -2.029 -2.752) 3.419 8.865 ( 0.000 -2.029 2.752) 3.419 9.303 ( 0.000 -7.345 -0.304) 7.351 9.303 ( 0.000 -7.345 0.304) 7.351 9.356 ( 0.000 -9.075 -0.690) 9.101 9.356 ( 0.000 -9.075 0.690) 9.101 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 4.684 12.947 -4.890) 14.610 1.502 ( 4.684 12.947 4.890) 14.610 1.568 ( 3.011 15.100 -4.685) 16.095 1.568 ( 3.011 15.100 4.685) 16.095 1.799 ( -6.594 9.657 -2.088) 11.878 1.799 ( -6.594 9.657 2.088) 11.878 1.906 ( -7.877 6.350 -5.308) 11.426 1.906 ( -7.877 6.350 5.308) 11.426 2.074 ( 3.054 4.567 -3.837) 6.701 2.074 ( 3.054 4.567 3.837) 6.701 2.201 ( 1.313 5.474 -4.209) 7.028 2.201 ( 1.313 5.474 4.209) 7.028 2.280 ( -0.391 4.919 -4.733) 6.837 2.280 ( -0.391 4.919 4.733) 6.837 2.399 ( -3.606 1.503 -1.044) 4.044 2.399 ( -3.606 1.503 1.044) 4.044 2.575 ( 3.401 4.226 -1.716) 5.690 2.575 ( 3.401 4.226 1.716) 5.690 2.658 ( -0.123 6.459 -3.757) 7.473 2.658 ( -0.123 6.459 3.757) 7.473 2.863 ( -0.199 5.335 -3.431) 6.346 2.863 ( -0.199 5.335 3.431) 6.346 2.978 ( 4.055 19.718 -9.479) 22.250 2.978 ( 4.055 19.718 9.479) 22.250 3.101 ( -2.142 13.186 -0.562) 13.371 3.101 ( -2.142 13.186 0.562) 13.371 3.330 ( -7.289 10.161 -3.772) 13.061 3.330 ( -7.289 10.161 3.772) 13.061 3.466 ( 3.755 -1.393 -2.329) 4.633 3.466 ( 3.755 -1.393 2.329) 4.633 3.626 ( 4.632 -1.714 -1.090) 5.058 3.626 ( 4.632 -1.714 1.090) 5.058 3.665 ( -0.895 -1.882 -2.745) 3.446 3.665 ( -0.895 -1.882 2.745) 3.446 3.854 ( 0.009 -3.971 -2.178) 4.529 3.854 ( 0.009 -3.971 2.178) 4.529 4.657 ( 1.700 2.188 -1.176) 3.010 4.657 ( 1.700 2.188 1.176) 3.010 4.805 ( -2.521 0.245 -1.861) 3.143 4.805 ( -2.521 0.245 1.861) 3.143 5.189 ( 3.798 -3.949 -0.952) 5.561 5.189 ( 3.798 -3.949 0.952) 5.561 5.370 ( -3.029 -6.395 -0.821) 7.124 5.370 ( -3.029 -6.395 0.821) 7.124 6.296 ( 3.280 1.286 -1.597) 3.869 6.296 ( 3.280 1.286 1.597) 3.869 6.473 ( -0.697 3.390 -1.337) 3.710 6.473 ( -0.697 3.390 1.337) 3.710 6.555 ( 1.561 2.267 -1.258) 3.027 6.555 ( 1.561 2.267 1.258) 3.027 6.590 ( 0.201 3.214 -2.398) 4.015 6.590 ( 0.201 3.214 2.398) 4.015 6.694 ( -0.836 0.849 -2.163) 2.470 6.694 ( -0.836 0.849 2.163) 2.470 6.742 ( -0.111 4.674 -2.349) 5.232 6.742 ( -0.111 4.674 2.349) 5.232 6.843 ( 3.164 4.136 -1.775) 5.502 6.843 ( 3.164 4.136 1.775) 5.502 7.013 ( 1.018 5.968 -3.207) 6.851 7.013 ( 1.018 5.968 3.207) 6.851 7.116 ( -1.632 3.612 -3.884) 5.549 7.116 ( -1.632 3.612 3.884) 5.549 7.229 ( -3.365 5.522 -5.487) 8.481 7.229 ( -3.365 5.522 5.487) 8.481 7.290 ( 1.949 7.666 -2.690) 8.354 7.290 ( 1.949 7.666 2.690) 8.354 7.423 ( -3.000 6.493 -3.558) 7.988 7.423 ( -3.000 6.493 3.558) 7.988 7.684 ( -3.643 1.720 -1.573) 4.325 7.684 ( -3.643 1.720 1.573) 4.325 7.884 ( 2.320 -1.282 -0.953) 2.817 7.884 ( 2.320 -1.282 0.953) 2.817 8.066 ( -0.818 -3.778 -2.069) 4.384 8.066 ( -0.818 -3.778 2.069) 4.384 8.415 ( 1.230 -5.352 -1.542) 5.704 8.415 ( 1.230 -5.352 1.542) 5.704 8.698 ( 0.780 -6.549 -1.047) 6.677 8.698 ( 0.780 -6.549 1.047) 6.677 8.854 ( -1.007 -1.965 -2.271) 3.167 8.854 ( -1.007 -1.965 2.271) 3.167 9.293 ( -0.695 -7.418 -0.537) 7.470 9.293 ( -0.695 -7.418 0.537) 7.470 9.360 ( 0.256 -8.599 -0.427) 8.613 9.360 ( 0.256 -8.599 0.427) 8.613 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 0.000 9.032 -0.000) 9.032 1.595 ( 0.000 9.032 0.000) 9.032 1.659 ( -0.000 13.291 -0.000) 13.291 1.659 ( 0.000 13.291 -0.000) 13.291 1.670 ( -0.000 12.670 0.000) 12.670 1.670 ( 0.000 12.670 0.000) 12.670 1.764 ( -0.000 8.547 -0.000) 8.547 1.764 ( -0.000 8.547 0.000) 8.547 2.118 ( 0.000 4.129 -0.000) 4.129 2.118 ( 0.000 4.129 0.000) 4.129 2.229 ( 0.000 5.004 0.000) 5.004 2.229 ( 0.000 5.004 0.000) 5.004 2.297 ( 0.000 2.285 -0.000) 2.285 2.297 ( 0.000 2.285 0.000) 2.285 2.314 ( -0.000 3.435 -0.000) 3.435 2.314 ( -0.000 3.435 0.000) 3.435 2.607 ( 0.000 3.831 -0.000) 3.831 2.607 ( 0.000 3.831 0.000) 3.831 2.665 ( 0.000 5.442 -0.000) 5.442 2.665 ( 0.000 5.442 0.000) 5.442 2.864 ( 0.000 7.259 -0.000) 7.259 2.864 ( 0.000 7.259 0.000) 7.259 3.034 ( 0.000 12.159 0.000) 12.159 3.034 ( 0.000 12.159 0.000) 12.159 3.115 ( -0.000 15.589 -0.000) 15.589 3.115 ( 0.000 15.589 0.000) 15.589 3.195 ( 0.000 19.935 -0.000) 19.935 3.195 ( 0.000 19.935 0.000) 19.935 3.527 ( 0.000 -3.750 -0.000) 3.750 3.527 ( 0.000 -3.750 0.000) 3.750 3.630 ( 0.000 -2.105 -0.000) 2.105 3.630 ( 0.000 -2.105 0.000) 2.105 3.693 ( 0.000 -2.632 0.000) 2.632 3.693 ( 0.000 -2.632 0.000) 2.632 3.852 ( 0.000 -4.101 -0.000) 4.101 3.852 ( 0.000 -4.101 0.000) 4.101 4.688 ( 0.000 2.863 0.000) 2.863 4.688 ( 0.000 2.863 0.000) 2.863 4.763 ( 0.000 -0.319 0.000) 0.319 4.763 ( 0.000 -0.319 0.000) 0.319 5.269 ( 0.000 -5.665 0.000) 5.665 5.269 ( 0.000 -5.665 0.000) 5.665 5.300 ( -0.000 -5.111 0.000) 5.111 5.300 ( 0.000 -5.111 0.000) 5.111 6.341 ( 0.000 2.548 0.000) 2.548 6.341 ( 0.000 2.548 0.000) 2.548 6.467 ( 0.000 3.770 -0.000) 3.770 6.467 ( 0.000 3.770 0.000) 3.770 6.571 ( 0.000 0.469 0.000) 0.469 6.571 ( 0.000 0.469 0.000) 0.469 6.590 ( 0.000 3.451 -0.000) 3.451 6.590 ( 0.000 3.451 0.000) 3.451 6.683 ( 0.000 0.944 -0.000) 0.944 6.683 ( 0.000 0.944 0.000) 0.944 6.747 ( 0.000 5.406 -0.000) 5.406 6.747 ( 0.000 5.406 0.000) 5.406 6.892 ( 0.000 2.121 0.000) 2.121 6.892 ( 0.000 2.121 0.000) 2.121 7.048 ( -0.000 5.056 -0.000) 5.056 7.048 ( -0.000 5.056 0.000) 5.056 7.063 ( 0.000 4.883 0.000) 4.883 7.063 ( 0.000 4.883 0.000) 4.883 7.173 ( 0.000 5.116 -0.000) 5.116 7.173 ( 0.000 5.116 0.000) 5.116 7.346 ( 0.000 8.045 -0.000) 8.045 7.346 ( 0.000 8.045 0.000) 8.045 7.373 ( 0.000 7.199 -0.000) 7.199 7.373 ( 0.000 7.199 0.000) 7.199 7.624 ( 0.000 1.358 -0.000) 1.358 7.624 ( 0.000 1.358 0.000) 1.358 7.919 ( 0.000 0.951 0.000) 0.951 7.919 ( 0.000 0.951 0.000) 0.951 8.053 ( 0.000 -6.378 0.000) 6.378 8.053 ( 0.000 -6.378 0.000) 6.378 8.430 ( 0.000 -5.146 0.000) 5.146 8.430 ( 0.000 -5.146 0.000) 5.146 8.711 ( 0.000 -6.018 0.000) 6.018 8.711 ( 0.000 -6.018 0.000) 6.018 8.838 ( 0.000 -1.802 0.000) 1.802 8.838 ( 0.000 -1.802 0.000) 1.802 9.284 ( 0.000 -7.429 0.000) 7.429 9.284 ( 0.000 -7.429 0.000) 7.429 9.363 ( 0.000 -8.221 0.000) 8.221 9.363 ( 0.000 -8.221 0.000) 8.221 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 0.000 13.916 -0.044) 13.916 1.739 ( 0.000 13.916 0.044) 13.916 1.825 ( 0.000 13.444 -3.318) 13.847 1.825 ( 0.000 13.444 3.318) 13.847 2.037 ( 0.000 6.473 -0.696) 6.510 2.037 ( 0.000 6.473 0.696) 6.510 2.095 ( 0.000 6.391 -0.551) 6.414 2.095 ( 0.000 6.391 0.551) 6.414 2.137 ( 0.000 4.888 -1.612) 5.147 2.137 ( 0.000 4.888 1.612) 5.147 2.312 ( 0.000 3.735 -4.876) 6.142 2.312 ( 0.000 3.735 4.876) 6.142 2.390 ( 0.000 3.807 -5.032) 6.310 2.390 ( 0.000 3.807 5.032) 6.310 2.406 ( 0.000 -0.823 -1.048) 1.333 2.406 ( 0.000 -0.823 1.048) 1.333 2.589 ( 0.000 2.556 -2.810) 3.799 2.589 ( 0.000 2.556 2.810) 3.799 2.752 ( 0.000 -1.661 -0.038) 1.661 2.752 ( 0.000 -1.661 0.038) 1.661 2.818 ( 0.000 -2.781 -1.006) 2.957 2.818 ( 0.000 -2.781 1.006) 2.957 3.181 ( 0.000 -6.810 -1.199) 6.915 3.181 ( 0.000 -6.810 1.199) 6.915 3.307 ( 0.000 -4.497 -7.907) 9.096 3.307 ( 0.000 -4.497 7.907) 9.096 3.317 ( 0.000 12.493 -2.801) 12.803 3.317 ( 0.000 12.493 2.801) 12.803 3.584 ( 0.000 11.230 -0.052) 11.230 3.584 ( 0.000 11.230 0.052) 11.230 3.696 ( 0.000 7.710 -1.395) 7.835 3.696 ( 0.000 7.710 1.395) 7.835 3.768 ( 0.000 7.138 -0.742) 7.177 3.768 ( 0.000 7.138 0.742) 7.177 3.857 ( 0.000 8.557 -0.685) 8.584 3.857 ( 0.000 8.557 0.685) 8.584 4.696 ( 0.000 3.647 -0.371) 3.666 4.696 ( 0.000 3.647 0.371) 3.666 4.847 ( 0.000 0.784 -2.239) 2.372 4.847 ( 0.000 0.784 2.239) 2.372 5.076 ( 0.000 -3.918 -0.492) 3.949 5.076 ( 0.000 -3.918 0.492) 3.949 5.267 ( 0.000 -6.827 -1.791) 7.058 5.267 ( 0.000 -6.827 1.791) 7.058 6.284 ( 0.000 2.422 -1.508) 2.853 6.284 ( 0.000 2.422 1.508) 2.853 6.500 ( 0.000 -0.133 -1.408) 1.414 6.500 ( 0.000 -0.133 1.408) 1.414 6.548 ( 0.000 0.262 -0.277) 0.381 6.548 ( 0.000 0.262 0.277) 0.381 6.658 ( 0.000 1.347 -0.572) 1.463 6.658 ( 0.000 1.347 0.572) 1.463 6.706 ( 0.000 0.577 -1.047) 1.195 6.706 ( 0.000 0.577 1.047) 1.195 6.832 ( 0.000 3.808 -2.671) 4.651 6.832 ( 0.000 3.808 2.671) 4.651 6.903 ( 0.000 5.602 -1.705) 5.856 6.903 ( 0.000 5.602 1.705) 5.856 7.117 ( 0.000 4.712 -2.701) 5.431 7.117 ( 0.000 4.712 2.701) 5.431 7.185 ( 0.000 2.193 -2.931) 3.660 7.185 ( 0.000 2.193 2.931) 3.660 7.325 ( 0.000 0.412 -4.898) 4.915 7.325 ( 0.000 0.412 4.898) 4.915 7.428 ( 0.000 7.064 -2.035) 7.351 7.428 ( 0.000 7.064 2.035) 7.351 7.572 ( 0.000 3.916 -4.260) 5.786 7.572 ( 0.000 3.916 4.260) 5.786 7.708 ( 0.000 -0.422 -0.199) 0.466 7.708 ( 0.000 -0.422 0.199) 0.466 7.818 ( 0.000 -2.996 -0.382) 3.020 7.818 ( 0.000 -2.996 0.382) 3.020 8.032 ( 0.000 -2.422 -1.854) 3.050 8.032 ( 0.000 -2.422 1.854) 3.050 8.310 ( 0.000 -3.735 -0.735) 3.807 8.310 ( 0.000 -3.735 0.735) 3.807 8.570 ( 0.000 -4.699 -2.920) 5.532 8.570 ( 0.000 -4.699 2.920) 5.532 8.819 ( 0.000 -3.066 -2.950) 4.255 8.819 ( 0.000 -3.066 2.950) 4.255 9.164 ( 0.000 -6.759 -1.614) 6.949 9.164 ( 0.000 -6.759 1.614) 6.949 9.200 ( 0.000 -6.491 -0.520) 6.512 9.200 ( 0.000 -6.491 0.520) 6.512 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 1.156 11.926 -1.443) 12.069 1.748 ( 1.156 11.926 1.443) 12.069 1.850 ( 2.027 13.223 -2.742) 13.655 1.850 ( 2.027 13.223 2.742) 13.655 1.979 ( -4.147 7.959 -2.679) 9.366 1.979 ( -4.147 7.959 2.679) 9.366 2.029 ( -5.849 6.698 -2.591) 9.262 2.029 ( -5.849 6.698 2.591) 9.262 2.167 ( 2.319 4.732 -2.445) 5.810 2.167 ( 2.319 4.732 2.445) 5.810 2.296 ( 0.512 3.969 -3.384) 5.241 2.296 ( 0.512 3.969 3.384) 5.241 2.356 ( -1.453 3.176 -4.592) 5.770 2.356 ( -1.453 3.176 4.592) 5.770 2.418 ( -1.883 1.007 -0.156) 2.141 2.418 ( -1.883 1.007 0.156) 2.141 2.633 ( 2.430 1.672 -3.488) 4.568 2.633 ( 2.430 1.672 3.488) 4.568 2.739 ( -0.091 1.500 -5.182) 5.396 2.739 ( -0.091 1.500 5.182) 5.396 2.840 ( 2.256 -5.108 -2.033) 5.942 2.840 ( 2.256 -5.108 2.033) 5.942 3.213 ( -2.546 -1.462 -3.269) 4.393 3.213 ( -2.546 -1.462 3.269) 4.393 3.259 ( 1.474 -5.711 -3.032) 6.632 3.259 ( 1.474 -5.711 3.032) 6.632 3.347 ( 2.154 9.751 -3.419) 10.555 3.347 ( 2.154 9.751 3.419) 10.555 3.598 ( 0.675 9.088 -2.457) 9.439 3.598 ( 0.675 9.088 2.457) 9.439 3.682 ( -1.738 3.218 -1.036) 3.801 3.682 ( -1.738 3.218 1.036) 3.801 3.780 ( 1.131 12.472 -0.978) 12.561 3.780 ( 1.131 12.472 0.978) 12.561 3.861 ( 0.410 8.161 -0.186) 8.173 3.861 ( 0.410 8.161 0.186) 8.173 4.712 ( 1.577 3.280 -0.445) 3.667 4.712 ( 1.577 3.280 0.445) 3.667 4.817 ( -2.471 0.949 -1.616) 3.101 4.817 ( -2.471 0.949 1.616) 3.101 5.109 ( 2.785 -4.175 -1.350) 5.197 5.109 ( 2.785 -4.175 1.350) 5.197 5.243 ( -2.157 -6.333 -1.824) 6.934 5.243 ( -2.157 -6.333 1.824) 6.934 6.327 ( 3.418 2.012 -1.477) 4.232 6.327 ( 3.418 2.012 1.477) 4.232 6.504 ( 0.524 0.724 -1.313) 1.589 6.504 ( 0.524 0.724 1.313) 1.589 6.570 ( 1.556 0.198 -0.341) 1.605 6.570 ( 1.556 0.198 0.341) 1.605 6.641 ( -1.382 1.168 -1.266) 2.208 6.641 ( -1.382 1.168 1.266) 2.208 6.704 ( -0.187 0.682 -1.388) 1.557 6.704 ( -0.187 0.682 1.388) 1.557 6.825 ( -0.051 3.535 -2.161) 4.143 6.825 ( -0.051 3.535 2.161) 4.143 6.930 ( 1.555 4.716 -1.102) 5.087 6.930 ( 1.555 4.716 1.102) 5.087 7.117 ( 0.223 4.378 -2.400) 4.997 7.117 ( 0.223 4.378 2.400) 4.997 7.172 ( -1.650 1.790 -4.048) 4.723 7.172 ( -1.650 1.790 4.048) 4.723 7.304 ( -1.463 2.254 -5.414) 6.044 7.304 ( -1.463 2.254 5.414) 6.044 7.418 ( -0.340 4.940 -3.087) 5.835 7.418 ( -0.340 4.940 3.087) 5.835 7.524 ( -2.416 3.949 -2.341) 5.187 7.524 ( -2.416 3.949 2.341) 5.187 7.719 ( -3.124 1.347 -1.420) 3.687 7.719 ( -3.124 1.347 1.420) 3.687 7.831 ( 3.990 -3.431 -1.396) 5.444 7.831 ( 3.990 -3.431 1.396) 5.444 8.006 ( -2.349 -2.407 -2.149) 3.992 8.006 ( -2.349 -2.407 2.149) 3.992 8.322 ( 0.770 -4.617 -0.675) 4.729 8.322 ( 0.770 -4.617 0.675) 4.729 8.591 ( 1.638 -4.095 -2.343) 4.994 8.591 ( 1.638 -4.095 2.343) 4.994 8.810 ( -0.728 -2.841 -2.375) 3.774 8.810 ( -0.728 -2.841 2.375) 3.774 9.159 ( -0.362 -6.104 -1.072) 6.208 9.159 ( -0.362 -6.104 1.072) 6.208 9.207 ( 0.485 -6.775 -0.283) 6.798 9.207 ( 0.485 -6.775 0.283) 6.798 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 0.000 9.304 -0.000) 9.304 1.777 ( 0.000 9.304 0.000) 9.304 1.881 ( 0.000 8.128 -0.000) 8.128 1.881 ( 0.000 8.128 0.000) 8.128 1.917 ( -0.000 12.639 0.000) 12.639 1.917 ( -0.000 12.639 0.000) 12.639 1.945 ( 0.000 10.319 -0.000) 10.319 1.945 ( 0.000 10.319 0.000) 10.319 2.200 ( 0.000 4.300 -0.000) 4.300 2.200 ( 0.000 4.300 0.000) 4.300 2.318 ( 0.000 3.480 -0.000) 3.480 2.318 ( 0.000 3.480 0.000) 3.480 2.333 ( 0.000 1.604 -0.000) 1.604 2.333 ( -0.000 1.604 0.000) 1.604 2.379 ( 0.000 3.823 -0.000) 3.823 2.379 ( 0.000 3.823 0.000) 3.823 2.651 ( 0.000 0.785 0.000) 0.785 2.651 ( 0.000 0.785 0.000) 0.785 2.746 ( 0.000 2.526 0.000) 2.526 2.746 ( 0.000 2.526 0.000) 2.526 2.883 ( 0.000 -4.633 -0.000) 4.633 2.883 ( 0.000 -4.633 0.000) 4.633 3.151 ( 0.000 -3.919 0.000) 3.919 3.151 ( 0.000 -3.919 0.000) 3.919 3.294 ( 0.000 2.153 -0.000) 2.153 3.294 ( 0.000 2.153 0.000) 2.153 3.388 ( 0.000 4.377 0.000) 4.377 3.388 ( 0.000 4.377 0.000) 4.377 3.606 ( 0.000 7.062 -0.000) 7.062 3.606 ( 0.000 7.062 0.000) 7.062 3.646 ( 0.000 2.771 -0.000) 2.771 3.646 ( 0.000 2.771 0.000) 2.771 3.797 ( 0.000 13.607 0.000) 13.607 3.797 ( 0.000 13.607 0.000) 13.607 3.867 ( 0.000 8.453 -0.000) 8.453 3.867 ( 0.000 8.453 0.000) 8.453 4.752 ( -0.000 3.409 -0.000) 3.409 4.752 ( -0.000 3.409 0.000) 3.409 4.767 ( 0.000 0.682 -0.000) 0.682 4.767 ( 0.000 0.682 0.000) 0.682 5.163 ( 0.000 -4.979 -0.000) 4.979 5.163 ( 0.000 -4.979 0.000) 4.979 5.196 ( -0.000 -5.365 0.000) 5.365 5.196 ( 0.000 -5.365 0.000) 5.365 6.375 ( 0.000 1.392 0.000) 1.392 6.375 ( 0.000 1.392 0.000) 1.392 6.519 ( 0.000 2.192 0.000) 2.192 6.519 ( 0.000 2.192 0.000) 2.192 6.578 ( 0.000 0.506 0.000) 0.506 6.578 ( 0.000 0.506 0.000) 0.506 6.625 ( 0.000 -0.070 -0.000) 0.070 6.625 ( 0.000 -0.070 0.000) 0.070 6.706 ( 0.000 1.597 0.000) 1.597 6.706 ( 0.000 1.597 0.000) 1.597 6.825 ( 0.000 2.496 -0.000) 2.496 6.825 ( 0.000 2.496 0.000) 2.496 6.947 ( 0.000 3.497 0.000) 3.497 6.947 ( 0.000 3.497 0.000) 3.497 7.120 ( 0.000 1.854 0.000) 1.854 7.120 ( -0.000 1.854 0.000) 1.854 7.155 ( 0.000 4.345 -0.000) 4.345 7.155 ( 0.000 4.345 0.000) 4.345 7.266 ( 0.000 4.564 -0.000) 4.564 7.266 ( 0.000 4.564 0.000) 4.564 7.462 ( -0.000 3.465 -0.000) 3.465 7.462 ( -0.000 3.465 0.000) 3.465 7.467 ( 0.000 2.314 -0.000) 2.314 7.467 ( 0.000 2.314 0.000) 2.314 7.663 ( 0.000 2.132 -0.000) 2.132 7.663 ( 0.000 2.132 0.000) 2.132 7.912 ( 0.000 -1.631 -0.000) 1.631 7.912 ( 0.000 -1.631 0.000) 1.631 7.952 ( -0.000 -3.332 -0.000) 3.332 7.952 ( 0.000 -3.332 0.000) 3.332 8.331 ( 0.000 -5.316 0.000) 5.316 8.331 ( 0.000 -5.316 0.000) 5.316 8.613 ( 0.000 -3.705 0.000) 3.705 8.613 ( 0.000 -3.705 0.000) 3.705 8.799 ( 0.000 -2.510 0.000) 2.510 8.799 ( 0.000 -2.510 0.000) 2.510 9.155 ( 0.000 -5.676 0.000) 5.676 9.155 ( 0.000 -5.676 0.000) 5.676 9.213 ( 0.000 -6.857 0.000) 6.857 9.213 ( 0.000 -6.857 0.000) 6.857 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 0.000 10.857 -1.045) 10.907 1.984 ( 0.000 10.857 1.045) 10.907 2.062 ( 0.000 10.640 -2.798) 11.002 2.062 ( 0.000 10.640 2.798) 11.002 2.141 ( 0.000 4.104 -0.227) 4.111 2.141 ( 0.000 4.104 0.227) 4.111 2.200 ( 0.000 3.461 -0.363) 3.480 2.200 ( 0.000 3.461 0.363) 3.480 2.219 ( 0.000 3.483 -0.603) 3.534 2.219 ( 0.000 3.483 0.603) 3.534 2.370 ( 0.000 2.082 -3.830) 4.360 2.370 ( 0.000 2.082 3.830) 4.360 2.390 ( 0.000 -0.524 -0.203) 0.562 2.390 ( 0.000 -0.524 0.203) 0.562 2.444 ( 0.000 1.913 -1.309) 2.318 2.444 ( 0.000 1.913 1.309) 2.318 2.577 ( 0.000 -5.280 -3.821) 6.518 2.577 ( 0.000 -5.280 3.821) 6.518 2.688 ( 0.000 0.390 -4.769) 4.785 2.688 ( 0.000 0.390 4.769) 4.785 2.804 ( 0.000 -1.321 -3.271) 3.527 2.804 ( 0.000 -1.321 3.271) 3.527 3.010 ( 0.000 -8.881 -0.360) 8.888 3.010 ( 0.000 -8.881 0.360) 8.888 3.170 ( 0.000 -5.526 -4.663) 7.231 3.170 ( 0.000 -5.526 4.663) 7.231 3.509 ( 0.000 3.928 -0.314) 3.940 3.509 ( 0.000 3.928 0.314) 3.940 3.724 ( 0.000 2.356 -0.974) 2.549 3.724 ( 0.000 2.356 0.974) 2.549 3.812 ( 0.000 8.335 -5.095) 9.769 3.812 ( 0.000 8.335 5.095) 9.769 3.962 ( 0.000 10.183 -2.014) 10.380 3.962 ( 0.000 10.183 2.014) 10.380 4.111 ( 0.000 12.913 -0.251) 12.915 4.111 ( 0.000 12.913 0.251) 12.915 4.764 ( 0.000 2.694 -0.508) 2.742 4.764 ( 0.000 2.694 0.508) 2.742 4.862 ( 0.000 0.579 -1.974) 2.057 4.862 ( 0.000 0.579 1.974) 2.057 5.004 ( 0.000 -2.668 -0.415) 2.700 5.004 ( 0.000 -2.668 0.415) 2.700 5.150 ( 0.000 -4.979 -2.620) 5.626 5.150 ( 0.000 -4.979 2.620) 5.626 6.343 ( 0.000 3.378 -1.132) 3.562 6.343 ( 0.000 3.378 1.132) 3.562 6.497 ( 0.000 -0.232 -0.744) 0.779 6.497 ( 0.000 -0.232 0.744) 0.779 6.545 ( 0.000 -0.428 -0.002) 0.428 6.545 ( 0.000 -0.428 0.002) 0.428 6.650 ( 0.000 -1.438 -2.360) 2.763 6.650 ( 0.000 -1.438 2.360) 2.763 6.725 ( 0.000 0.978 -0.583) 1.138 6.725 ( 0.000 0.978 0.583) 1.138 6.917 ( 0.000 4.864 -4.757) 6.804 6.917 ( 0.000 4.864 4.757) 6.804 7.008 ( 0.000 4.912 -1.879) 5.259 7.008 ( 0.000 4.912 1.879) 5.259 7.181 ( 0.000 1.704 -1.479) 2.256 7.181 ( 0.000 1.704 1.479) 2.256 7.210 ( 0.000 0.177 -1.198) 1.211 7.210 ( 0.000 0.177 1.198) 1.211 7.298 ( 0.000 -2.312 -3.101) 3.868 7.298 ( 0.000 -2.312 3.101) 3.868 7.540 ( 0.000 4.128 -2.205) 4.680 7.540 ( 0.000 4.128 2.205) 4.680 7.633 ( 0.000 2.866 -2.897) 4.075 7.633 ( 0.000 2.866 2.897) 4.075 7.699 ( 0.000 -0.923 -5.711) 5.785 7.699 ( 0.000 -0.923 5.711) 5.785 7.755 ( 0.000 -2.602 -1.542) 3.025 7.755 ( 0.000 -2.602 1.542) 3.025 7.998 ( 0.000 -0.920 -5.115) 5.197 7.998 ( 0.000 -0.920 5.115) 5.197 8.216 ( 0.000 -5.975 -0.541) 6.000 8.216 ( 0.000 -5.975 0.541) 6.000 8.521 ( 0.000 -0.285 -2.649) 2.665 8.521 ( 0.000 -0.285 2.649) 2.665 8.738 ( 0.000 -5.019 -2.114) 5.446 8.738 ( 0.000 -5.019 2.114) 5.446 9.052 ( 0.000 -4.358 -1.120) 4.499 9.052 ( 0.000 -4.358 1.120) 4.499 9.099 ( 0.000 -3.956 -0.339) 3.971 9.099 ( 0.000 -3.956 0.339) 3.971 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( -1.323 9.494 -0.887) 9.626 1.960 ( -1.323 9.494 0.887) 9.626 2.057 ( -2.415 6.606 -1.108) 7.120 2.057 ( -2.415 6.606 1.108) 7.120 2.117 ( -0.017 7.806 -2.096) 8.082 2.117 ( -0.017 7.806 2.096) 8.082 2.168 ( -1.955 6.502 -0.225) 6.793 2.168 ( -1.955 6.502 0.225) 6.793 2.250 ( 2.301 3.271 -1.219) 4.181 2.250 ( 2.301 3.271 1.219) 4.181 2.349 ( -0.119 1.740 -2.409) 2.974 2.349 ( -0.119 1.740 2.409) 2.974 2.398 ( -1.492 0.738 -1.959) 2.571 2.398 ( -1.492 0.738 1.959) 2.571 2.458 ( 0.815 2.992 -0.460) 3.135 2.458 ( 0.815 2.992 0.460) 3.135 2.616 ( 2.676 -4.256 -7.214) 8.793 2.616 ( 2.676 -4.256 7.214) 8.793 2.703 ( 1.692 -2.923 -1.669) 3.768 2.703 ( 1.692 -2.923 1.669) 3.768 2.780 ( -0.880 -0.518 -2.658) 2.848 2.780 ( -0.880 -0.518 2.658) 2.848 3.039 ( -1.186 -10.425 -3.132) 10.950 3.039 ( -1.186 -10.425 3.132) 10.950 3.180 ( 3.833 -3.053 -0.617) 4.939 3.180 ( 3.833 -3.053 0.617) 4.939 3.488 ( -2.908 1.573 -3.320) 4.685 3.488 ( -2.908 1.573 3.320) 4.685 3.688 ( -0.966 2.963 -1.001) 3.273 3.688 ( -0.966 2.963 1.001) 3.273 3.790 ( -2.322 7.137 -2.441) 7.892 3.790 ( -2.322 7.137 2.441) 7.892 4.020 ( 4.018 11.345 -1.160) 12.091 4.020 ( 4.018 11.345 1.160) 12.091 4.114 ( 0.060 12.790 -0.447) 12.798 4.114 ( 0.060 12.790 0.447) 12.798 4.772 ( 0.773 2.400 -0.523) 2.575 4.772 ( 0.773 2.400 0.523) 2.575 4.839 ( -1.713 1.146 -1.339) 2.458 4.839 ( -1.713 1.146 1.339) 2.458 5.034 ( 2.428 -2.958 -1.176) 4.004 5.034 ( 2.428 -2.958 1.176) 4.004 5.134 ( -1.483 -4.664 -2.478) 5.485 5.134 ( -1.483 -4.664 2.478) 5.485 6.374 ( 2.440 2.779 -1.023) 3.838 6.374 ( 2.440 2.779 1.023) 3.838 6.517 ( 1.816 0.413 -0.596) 1.955 6.517 ( 1.816 0.413 0.596) 1.955 6.563 ( 1.473 -0.915 -0.933) 1.970 6.563 ( 1.473 -0.915 0.933) 1.970 6.645 ( -1.053 -0.322 -2.459) 2.694 6.645 ( -1.053 -0.322 2.459) 2.694 6.723 ( 0.414 0.912 -0.396) 1.077 6.723 ( 0.414 0.912 0.396) 1.077 6.891 ( -1.967 3.548 -4.029) 5.718 6.891 ( -1.967 3.548 4.029) 5.718 7.018 ( 0.139 3.953 -1.004) 4.081 7.018 ( 0.139 3.953 1.004) 4.081 7.161 ( -2.989 -0.711 -1.972) 3.651 7.161 ( -2.989 -0.711 1.972) 3.651 7.202 ( 1.547 2.309 -1.054) 2.973 7.202 ( 1.547 2.309 1.054) 2.973 7.323 ( 2.207 -0.097 -3.045) 3.762 7.323 ( 2.207 -0.097 3.045) 3.762 7.490 ( -3.983 2.637 -2.093) 5.215 7.490 ( -3.983 2.637 2.093) 5.215 7.587 ( -3.068 2.416 -3.574) 5.294 7.587 ( -3.068 2.416 3.574) 5.294 7.711 ( -2.217 -1.574 -2.158) 3.471 7.711 ( -2.217 -1.574 2.158) 3.471 7.787 ( 5.059 -0.842 -3.940) 6.467 7.787 ( 5.059 -0.842 3.940) 6.467 7.975 ( -2.101 -0.603 -4.994) 5.452 7.975 ( -2.101 -0.603 4.994) 5.452 8.213 ( -0.201 -6.468 -0.422) 6.485 8.213 ( -0.201 -6.468 0.422) 6.485 8.548 ( 1.910 -0.379 -1.963) 2.765 8.548 ( 1.910 -0.379 1.963) 2.765 8.736 ( -0.198 -4.587 -1.671) 4.886 8.736 ( -0.198 -4.587 1.671) 4.886 9.059 ( 0.479 -3.981 -0.906) 4.111 9.059 ( 0.479 -3.981 0.906) 4.111 9.099 ( 0.038 -4.184 -0.369) 4.200 9.099 ( 0.038 -4.184 0.369) 4.200 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 0.000 7.948 -0.000) 7.948 1.948 ( 0.000 7.948 0.000) 7.948 2.012 ( 0.000 5.703 -0.000) 5.703 2.012 ( 0.000 5.703 0.000) 5.703 2.136 ( -0.000 8.494 -0.000) 8.494 2.136 ( -0.000 8.494 0.000) 8.494 2.136 ( 0.000 9.012 -0.000) 9.012 2.136 ( 0.000 9.012 0.000) 9.012 2.286 ( 0.000 4.239 -0.000) 4.239 2.286 ( 0.000 4.239 0.000) 4.239 2.353 ( 0.000 0.100 -0.000) 0.100 2.353 ( 0.000 0.100 0.000) 0.100 2.366 ( -0.000 2.200 -0.000) 2.200 2.366 ( -0.000 2.200 0.000) 2.200 2.464 ( 0.000 4.146 0.000) 4.146 2.464 ( 0.000 4.146 0.000) 4.146 2.641 ( 0.000 -1.697 -0.000) 1.697 2.641 ( 0.000 -1.697 0.000) 1.697 2.729 ( 0.000 -6.221 -0.000) 6.221 2.729 ( 0.000 -6.221 0.000) 6.221 2.790 ( 0.000 -0.904 -0.000) 0.904 2.790 ( 0.000 -0.904 0.000) 0.904 2.991 ( 0.000 -8.951 0.000) 8.951 2.991 ( 0.000 -8.951 0.000) 8.951 3.272 ( 0.000 -2.469 0.000) 2.469 3.272 ( 0.000 -2.469 0.000) 2.469 3.418 ( -0.000 -2.966 0.000) 2.966 3.418 ( 0.000 -2.966 0.000) 2.966 3.705 ( 0.000 5.557 0.000) 5.557 3.705 ( -0.000 5.557 0.000) 5.557 3.741 ( 0.000 5.496 0.000) 5.496 3.741 ( 0.000 5.496 0.000) 5.496 4.076 ( 0.000 12.765 0.000) 12.765 4.076 ( 0.000 12.765 0.000) 12.765 4.108 ( 0.000 11.995 -0.000) 11.995 4.108 ( 0.000 11.995 0.000) 11.995 4.788 ( 0.000 1.417 -0.000) 1.417 4.788 ( 0.000 1.417 0.000) 1.417 4.812 ( 0.000 2.400 -0.000) 2.400 4.812 ( 0.000 2.400 0.000) 2.400 5.080 ( 0.000 -3.301 -0.000) 3.301 5.080 ( 0.000 -3.301 0.000) 3.301 5.098 ( 0.000 -4.292 0.000) 4.292 5.098 ( 0.000 -4.292 0.000) 4.292 6.407 ( 0.000 2.004 0.000) 2.004 6.407 ( 0.000 2.004 0.000) 2.004 6.553 ( 0.000 0.569 0.000) 0.569 6.553 ( 0.000 0.569 0.000) 0.569 6.593 ( 0.000 0.892 -0.000) 0.892 6.593 ( 0.000 0.892 0.000) 0.892 6.602 ( -0.000 -1.271 -0.000) 1.271 6.602 ( 0.000 -1.271 0.000) 1.271 6.748 ( 0.000 2.641 0.000) 2.641 6.748 ( 0.000 2.641 0.000) 2.641 6.851 ( 0.000 0.360 -0.000) 0.360 6.851 ( 0.000 0.360 0.000) 0.360 7.016 ( 0.000 3.200 0.000) 3.200 7.016 ( 0.000 3.200 0.000) 3.200 7.126 ( 0.000 -0.900 0.000) 0.900 7.126 ( 0.000 -0.900 0.000) 0.900 7.233 ( 0.000 3.782 -0.000) 3.782 7.233 ( 0.000 3.782 0.000) 3.782 7.341 ( 0.000 2.624 -0.000) 2.624 7.341 ( 0.000 2.624 0.000) 2.624 7.485 ( -0.000 0.009 -0.000) 0.009 7.485 ( 0.000 0.009 0.000) 0.009 7.493 ( 0.000 0.244 -0.000) 0.244 7.493 ( -0.000 0.244 0.000) 0.244 7.694 ( 0.000 1.510 -0.000) 1.510 7.694 ( 0.000 1.510 0.000) 1.510 7.865 ( 0.000 -2.883 -0.000) 2.883 7.865 ( 0.000 -2.883 0.000) 2.883 7.931 ( 0.000 0.817 -0.000) 0.817 7.931 ( 0.000 0.817 0.000) 0.817 8.211 ( 0.000 -6.875 0.000) 6.875 8.211 ( 0.000 -6.875 0.000) 6.875 8.572 ( 0.000 -0.524 0.000) 0.524 8.572 ( 0.000 -0.524 0.000) 0.524 8.733 ( 0.000 -4.146 0.000) 4.146 8.733 ( 0.000 -4.146 0.000) 4.146 9.065 ( 0.000 -3.437 0.000) 3.437 9.065 ( 0.000 -3.437 0.000) 3.437 9.100 ( 0.000 -4.567 0.000) 4.567 9.100 ( 0.000 -4.567 0.000) 4.567 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 0.000 5.401 -0.694) 5.446 2.152 ( 0.000 5.401 0.694) 5.446 2.183 ( 0.000 1.693 -1.181) 2.064 2.183 ( 0.000 1.693 1.181) 2.064 2.227 ( 0.000 1.898 -3.233) 3.749 2.227 ( 0.000 1.898 3.233) 3.749 2.245 ( 0.000 1.584 -1.774) 2.378 2.245 ( 0.000 1.584 1.774) 2.378 2.270 ( 0.000 4.174 -0.363) 4.189 2.270 ( 0.000 4.174 0.363) 4.189 2.361 ( 0.000 -1.172 -0.922) 1.491 2.361 ( 0.000 -1.172 0.922) 1.491 2.417 ( 0.000 1.458 -0.875) 1.701 2.417 ( 0.000 1.458 0.875) 1.701 2.434 ( 0.000 -3.906 -3.201) 5.050 2.434 ( 0.000 -3.906 3.201) 5.050 2.508 ( 0.000 0.048 -1.468) 1.469 2.508 ( 0.000 0.048 1.468) 1.469 2.688 ( 0.000 -1.225 -0.700) 1.410 2.688 ( 0.000 -1.225 0.700) 1.410 2.786 ( 0.000 0.072 -3.021) 3.021 2.786 ( 0.000 0.072 3.021) 3.021 2.882 ( 0.000 -3.400 -1.232) 3.617 2.882 ( 0.000 -3.400 1.232) 3.617 3.096 ( 0.000 -2.046 -1.732) 2.681 3.096 ( 0.000 -2.046 1.732) 2.681 3.522 ( 0.000 -0.661 -0.712) 0.972 3.522 ( 0.000 -0.661 0.712) 0.972 3.771 ( 0.000 1.652 -0.751) 1.814 3.771 ( 0.000 1.652 0.751) 1.814 3.930 ( 0.000 3.214 -0.882) 3.333 3.930 ( 0.000 3.214 0.882) 3.333 4.113 ( 0.000 4.317 -1.050) 4.443 4.113 ( 0.000 4.317 1.050) 4.443 4.293 ( 0.000 4.945 -0.175) 4.948 4.293 ( 0.000 4.945 0.175) 4.948 4.787 ( 0.000 0.036 -0.385) 0.386 4.787 ( 0.000 0.036 0.385) 0.386 4.865 ( 0.000 -0.117 -0.890) 0.898 4.865 ( 0.000 -0.117 0.890) 0.898 4.998 ( 0.000 1.695 -0.042) 1.696 4.998 ( 0.000 1.695 0.042) 1.696 5.069 ( 0.000 -3.208 -1.465) 3.527 5.069 ( 0.000 -3.208 1.465) 3.527 6.408 ( 0.000 2.998 -0.469) 3.034 6.408 ( 0.000 2.998 0.469) 3.034 6.476 ( 0.000 -1.960 -0.036) 1.960 6.476 ( 0.000 -1.960 0.036) 1.960 6.547 ( 0.000 0.655 -0.242) 0.698 6.547 ( 0.000 0.655 0.242) 0.698 6.618 ( 0.000 -1.361 -1.546) 2.059 6.618 ( 0.000 -1.361 1.546) 2.059 6.738 ( 0.000 0.330 -0.255) 0.417 6.738 ( 0.000 0.330 0.255) 0.417 7.014 ( 0.000 4.415 -5.357) 6.942 7.014 ( 0.000 4.415 5.357) 6.942 7.084 ( 0.000 2.245 -3.063) 3.797 7.084 ( 0.000 2.245 3.063) 3.797 7.173 ( 0.000 -3.019 -1.861) 3.546 7.173 ( 0.000 -3.019 1.861) 3.546 7.192 ( 0.000 -0.287 -0.547) 0.617 7.192 ( 0.000 -0.287 0.547) 0.617 7.273 ( 0.000 -0.267 -0.027) 0.269 7.273 ( 0.000 -0.267 0.027) 0.269 7.595 ( 0.000 2.072 -1.165) 2.377 7.595 ( 0.000 2.072 1.165) 2.377 7.643 ( 0.000 -2.392 -0.473) 2.438 7.643 ( 0.000 -2.392 0.473) 2.438 7.705 ( 0.000 1.946 -4.358) 4.773 7.705 ( 0.000 1.946 4.358) 4.773 7.737 ( 0.000 0.067 -0.773) 0.776 7.737 ( 0.000 0.067 0.773) 0.776 7.997 ( 0.000 0.844 -4.727) 4.802 7.997 ( 0.000 0.844 4.727) 4.802 8.101 ( 0.000 -4.631 -2.100) 5.085 8.101 ( 0.000 -4.631 2.100) 5.085 8.545 ( 0.000 2.239 -0.760) 2.364 8.545 ( 0.000 2.239 0.760) 2.364 8.639 ( 0.000 -4.388 -0.821) 4.464 8.639 ( 0.000 -4.388 0.821) 4.464 8.996 ( 0.000 -1.388 -0.337) 1.429 8.996 ( 0.000 -1.388 0.337) 1.429 9.045 ( 0.000 -1.454 -0.087) 1.457 9.045 ( 0.000 -1.454 0.087) 1.457 ======================= Grid point 192 (62/63) ======================= q-point: ( 0.25 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( -2.664 4.914 -0.925) 5.666 2.107 ( -2.664 4.914 0.925) 5.666 2.135 ( -3.017 2.185 -2.167) 4.310 2.135 ( -3.017 2.185 2.167) 4.310 2.239 ( 0.760 1.560 -3.683) 4.072 2.239 ( 0.760 1.560 3.683) 4.072 2.262 ( 0.430 3.503 -0.947) 3.655 2.262 ( 0.430 3.503 0.947) 3.655 2.283 ( 1.481 1.490 -0.391) 2.137 2.283 ( 1.481 1.490 0.391) 2.137 2.361 ( -0.837 -2.019 -0.339) 2.212 2.361 ( -0.837 -2.019 0.339) 2.212 2.426 ( 1.986 4.019 -1.851) 4.850 2.426 ( 1.986 4.019 1.851) 4.850 2.499 ( 3.149 -0.532 -1.394) 3.485 2.499 ( 3.149 -0.532 1.394) 3.485 2.535 ( 2.927 -1.796 -2.208) 4.083 2.535 ( 2.927 -1.796 2.208) 4.083 2.649 ( -2.988 -2.582 -2.226) 4.533 2.649 ( -2.988 -2.582 2.226) 4.533 2.788 ( 0.429 0.912 -1.981) 2.223 2.788 ( 0.429 0.912 1.981) 2.223 2.883 ( -1.038 -4.588 -1.402) 4.909 2.883 ( -1.038 -4.588 1.402) 4.909 3.134 ( 4.433 -1.346 -0.417) 4.652 3.134 ( 4.433 -1.346 0.417) 4.652 3.464 ( -6.248 -1.752 -1.433) 6.645 3.464 ( -6.248 -1.752 1.433) 6.645 3.750 ( 0.483 2.113 -0.217) 2.179 3.750 ( 0.483 2.113 0.217) 2.179 3.894 ( -3.273 2.904 -0.742) 4.438 3.894 ( -3.273 2.904 0.742) 4.438 4.182 ( 4.835 4.531 -0.536) 6.648 4.182 ( 4.835 4.531 0.536) 6.648 4.292 ( -0.312 4.792 -0.283) 4.811 4.292 ( -0.312 4.792 0.283) 4.811 4.798 ( 0.985 0.445 -0.294) 1.120 4.798 ( 0.985 0.445 0.294) 1.120 4.854 ( -0.955 0.237 -0.737) 1.229 4.854 ( -0.955 0.237 0.737) 1.229 5.012 ( 1.161 0.607 -0.403) 1.371 5.012 ( 1.161 0.607 0.403) 1.371 5.061 ( -0.770 -2.694 -1.313) 3.094 5.061 ( -0.770 -2.694 1.313) 3.094 6.432 ( 1.809 2.946 -0.357) 3.475 6.432 ( 1.809 2.946 0.357) 3.475 6.497 ( 1.645 -2.394 -0.249) 2.916 6.497 ( 1.645 -2.394 0.249) 2.916 6.559 ( 1.240 0.506 -0.404) 1.399 6.559 ( 1.240 0.506 0.404) 1.399 6.636 ( 0.740 -0.479 -1.411) 1.664 6.636 ( 0.740 -0.479 1.411) 1.664 6.734 ( 0.683 0.293 -0.337) 0.815 6.734 ( 0.683 0.293 0.337) 0.815 6.963 ( -4.991 3.122 -3.866) 7.043 6.963 ( -4.991 3.122 3.866) 7.043 7.068 ( -0.992 0.732 -2.666) 2.937 7.068 ( -0.992 0.732 2.666) 2.937 7.125 ( -2.339 -1.767 -0.671) 3.007 7.125 ( -2.339 -1.767 0.671) 3.007 7.249 ( 3.945 2.180 -0.832) 4.583 7.249 ( 3.945 2.180 0.832) 4.583 7.307 ( 2.763 -1.337 -0.698) 3.148 7.307 ( 2.763 -1.337 0.698) 3.148 7.528 ( -4.974 1.366 -0.974) 5.250 7.528 ( -4.974 1.366 0.974) 5.250 7.595 ( -4.952 -1.152 -2.240) 5.556 7.595 ( -4.952 -1.152 2.240) 5.556 7.715 ( 1.634 1.552 -2.313) 3.230 7.715 ( 1.634 1.552 2.313) 3.230 7.775 ( 2.437 -0.612 -3.397) 4.225 7.775 ( 2.437 -0.612 3.397) 4.225 7.988 ( -0.830 1.973 -4.392) 4.886 7.988 ( -0.830 1.973 4.392) 4.886 8.088 ( -0.976 -5.486 -1.890) 5.884 8.088 ( -0.976 -5.486 1.890) 5.884 8.567 ( 1.621 2.114 -0.662) 2.745 8.567 ( 1.621 2.114 0.662) 2.745 8.645 ( 0.383 -4.166 -0.700) 4.241 8.645 ( 0.383 -4.166 0.700) 4.241 9.007 ( 0.905 -1.298 -0.318) 1.614 9.007 ( 0.905 -1.298 0.318) 1.614 9.043 ( -0.278 -1.526 -0.155) 1.558 9.043 ( -0.278 -1.526 0.155) 1.558 ======================= Grid point 194 (63/63) ======================= q-point: (-0.50 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 0.000 4.646 -0.000) 4.646 2.077 ( 0.000 4.646 0.000) 4.646 2.099 ( 0.000 2.465 -0.000) 2.465 2.099 ( 0.000 2.465 0.000) 2.465 2.249 ( 0.000 3.009 -0.000) 3.009 2.249 ( 0.000 3.009 0.000) 3.009 2.263 ( 0.000 3.832 0.000) 3.832 2.263 ( 0.000 3.832 0.000) 3.832 2.322 ( 0.000 -2.300 -0.000) 2.300 2.322 ( 0.000 -2.300 0.000) 2.300 2.328 ( -0.000 -0.333 -0.000) 0.333 2.328 ( -0.000 -0.333 0.000) 0.333 2.461 ( 0.000 7.157 0.000) 7.157 2.461 ( 0.000 7.157 0.000) 7.157 2.528 ( 0.000 2.675 -0.000) 2.675 2.528 ( 0.000 2.675 0.000) 2.675 2.589 ( -0.000 -3.233 -0.000) 3.233 2.589 ( -0.000 -3.233 0.000) 3.233 2.601 ( 0.000 -6.419 -0.000) 6.419 2.601 ( 0.000 -6.419 0.000) 6.419 2.798 ( 0.000 1.490 -0.000) 1.490 2.798 ( 0.000 1.490 0.000) 1.490 2.855 ( 0.000 -4.648 0.000) 4.648 2.855 ( 0.000 -4.648 0.000) 4.648 3.251 ( -0.000 1.156 0.000) 1.156 3.251 ( 0.000 1.156 0.000) 1.156 3.321 ( -0.000 -5.342 0.000) 5.342 3.321 ( 0.000 -5.342 0.000) 5.342 3.801 ( -0.000 3.303 0.000) 3.303 3.801 ( 0.000 3.303 0.000) 3.303 3.818 ( 0.000 1.763 0.000) 1.763 3.818 ( 0.000 1.763 -0.000) 1.763 4.258 ( 0.000 5.282 -0.000) 5.282 4.258 ( 0.000 5.282 0.000) 5.282 4.271 ( -0.000 4.074 0.000) 4.074 4.271 ( 0.000 4.074 0.000) 4.074 4.817 ( -0.000 1.410 -0.000) 1.410 4.817 ( 0.000 1.410 0.000) 1.410 4.835 ( 0.000 -0.093 0.000) 0.093 4.835 ( 0.000 -0.093 0.000) 0.093 5.038 ( -0.000 -1.063 -0.000) 1.063 5.038 ( 0.000 -1.063 0.000) 1.063 5.040 ( 0.000 -1.476 0.000) 1.476 5.040 ( 0.000 -1.476 0.000) 1.476 6.456 ( 0.000 2.956 0.000) 2.956 6.456 ( 0.000 2.956 0.000) 2.956 6.518 ( 0.000 -3.130 0.000) 3.130 6.518 ( 0.000 -3.130 0.000) 3.130 6.603 ( 0.000 0.547 -0.000) 0.547 6.603 ( 0.000 0.547 0.000) 0.547 6.606 ( -0.000 0.319 -0.000) 0.319 6.606 ( -0.000 0.319 0.000) 0.319 6.803 ( 0.000 2.710 -0.000) 2.710 6.803 ( 0.000 2.710 0.000) 2.710 6.843 ( -0.000 -1.222 -0.000) 1.222 6.843 ( 0.000 -1.222 0.000) 1.222 7.064 ( 0.000 1.836 0.000) 1.836 7.064 ( 0.000 1.836 0.000) 1.836 7.098 ( 0.000 -1.674 -0.000) 1.674 7.098 ( 0.000 -1.674 0.000) 1.674 7.305 ( 0.000 3.456 -0.000) 3.456 7.305 ( 0.000 3.456 0.000) 3.456 7.356 ( 0.000 -1.201 0.000) 1.201 7.356 ( 0.000 -1.201 0.000) 1.201 7.481 ( -0.000 -0.075 0.000) 0.075 7.481 ( 0.000 -0.075 0.000) 0.075 7.487 ( -0.000 -0.543 -0.000) 0.543 7.487 ( 0.000 -0.543 0.000) 0.543 7.741 ( 0.000 3.190 -0.000) 3.190 7.741 ( 0.000 3.190 0.000) 3.190 7.805 ( 0.000 -3.173 -0.000) 3.173 7.805 ( 0.000 -3.173 0.000) 3.173 7.974 ( 0.000 3.664 -0.000) 3.664 7.974 ( 0.000 3.664 0.000) 3.664 8.075 ( 0.000 -6.442 0.000) 6.442 8.075 ( 0.000 -6.442 0.000) 6.442 8.588 ( 0.000 2.053 0.000) 2.053 8.588 ( 0.000 2.053 0.000) 2.053 8.649 ( 0.000 -4.005 0.000) 4.005 8.649 ( 0.000 -4.005 0.000) 4.005 9.023 ( -0.000 -0.775 0.000) 0.775 9.023 ( 0.000 -0.775 0.000) 0.775 9.035 ( 0.000 -2.023 -0.000) 2.023 9.035 ( 0.000 -2.023 0.000) 2.023 =================== 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 3/17472 10.0 1070.040 1852.439 1608.452 0.000 0.000 -0.000 3/17472 20.0 199.205 382.262 222.763 0.000 0.000 -0.000 3/17472 30.0 71.751 151.814 80.276 0.000 0.000 -0.000 3/17472 40.0 37.839 84.936 43.623 0.000 0.000 -0.000 3/17472 50.0 23.997 55.494 28.317 0.000 0.000 -0.000 3/17472 60.0 16.907 39.668 20.254 0.000 0.000 -0.000 3/17472 70.0 12.776 30.190 15.444 0.000 0.000 -0.000 3/17472 80.0 10.152 24.080 12.336 0.000 0.000 -0.000 3/17472 90.0 8.375 19.909 10.207 0.000 0.000 -0.000 3/17472 100.0 7.109 16.923 8.678 0.000 0.000 -0.000 3/17472 110.0 6.170 14.702 7.537 0.000 0.000 -0.000 3/17472 120.0 5.449 12.994 6.658 0.000 0.000 -0.000 3/17472 130.0 4.880 11.645 5.964 0.000 0.000 -0.000 3/17472 140.0 4.421 10.554 5.401 0.000 0.000 -0.000 3/17472 150.0 4.042 9.655 4.938 0.000 0.000 -0.000 3/17472 160.0 3.725 8.901 4.549 0.000 0.000 -0.000 3/17472 170.0 3.456 8.260 4.219 0.000 0.000 -0.000 3/17472 180.0 3.224 7.709 3.935 0.000 0.000 -0.000 3/17472 190.0 3.022 7.229 3.688 0.000 0.000 -0.000 3/17472 200.0 2.845 6.807 3.471 0.000 0.000 -0.000 3/17472 210.0 2.688 6.434 3.279 0.000 0.000 -0.000 3/17472 220.0 2.549 6.100 3.108 0.000 0.000 -0.000 3/17472 230.0 2.423 5.801 2.954 0.000 0.000 -0.000 3/17472 240.0 2.310 5.531 2.816 0.000 0.000 -0.000 3/17472 250.0 2.207 5.286 2.690 0.000 0.000 -0.000 3/17472 260.0 2.113 5.062 2.575 0.000 0.000 -0.000 3/17472 270.0 2.027 4.857 2.470 0.000 0.000 -0.000 3/17472 280.0 1.948 4.668 2.374 0.000 0.000 -0.000 3/17472 290.0 1.876 4.494 2.285 0.000 0.000 -0.000 3/17472 300.0 1.808 4.333 2.202 0.000 0.000 -0.000 3/17472 310.0 1.745 4.183 2.126 0.000 0.000 -0.000 3/17472 320.0 1.687 4.044 2.054 0.000 0.000 -0.000 3/17472 330.0 1.633 3.914 1.988 0.000 0.000 -0.000 3/17472 340.0 1.582 3.792 1.926 0.000 0.000 -0.000 3/17472 350.0 1.534 3.677 1.867 0.000 0.000 -0.000 3/17472 360.0 1.489 3.570 1.812 0.000 0.000 -0.000 3/17472 370.0 1.446 3.469 1.761 0.000 0.000 -0.000 3/17472 380.0 1.406 3.373 1.712 0.000 0.000 -0.000 3/17472 390.0 1.369 3.283 1.666 0.000 0.000 -0.000 3/17472 400.0 1.333 3.197 1.622 0.000 0.000 -0.000 3/17472 410.0 1.299 3.116 1.581 0.000 0.000 -0.000 3/17472 420.0 1.267 3.039 1.542 0.000 0.000 -0.000 3/17472 430.0 1.236 2.966 1.504 0.000 0.000 -0.000 3/17472 440.0 1.207 2.896 1.469 0.000 0.000 -0.000 3/17472 450.0 1.179 2.829 1.435 0.000 0.000 -0.000 3/17472 460.0 1.153 2.766 1.403 0.000 0.000 -0.000 3/17472 470.0 1.128 2.705 1.372 0.000 0.000 -0.000 3/17472 480.0 1.103 2.647 1.342 0.000 0.000 -0.000 3/17472 490.0 1.080 2.592 1.314 0.000 0.000 -0.000 3/17472 500.0 1.058 2.539 1.287 0.000 0.000 -0.000 3/17472 510.0 1.037 2.488 1.261 0.000 0.000 -0.000 3/17472 520.0 1.016 2.438 1.236 0.000 0.000 -0.000 3/17472 530.0 0.997 2.391 1.212 0.000 0.000 -0.000 3/17472 540.0 0.978 2.346 1.189 0.000 0.000 -0.000 3/17472 550.0 0.959 2.302 1.167 0.000 0.000 -0.000 3/17472 560.0 0.942 2.261 1.146 0.000 0.000 -0.000 3/17472 570.0 0.925 2.220 1.125 0.000 0.000 -0.000 3/17472 580.0 0.909 2.181 1.105 0.000 0.000 -0.000 3/17472 590.0 0.893 2.143 1.086 0.000 0.000 -0.000 3/17472 600.0 0.878 2.107 1.068 0.000 0.000 -0.000 3/17472 610.0 0.863 2.072 1.050 0.000 0.000 -0.000 3/17472 620.0 0.849 2.038 1.033 0.000 0.000 -0.000 3/17472 630.0 0.835 2.005 1.016 0.000 0.000 -0.000 3/17472 640.0 0.822 1.973 1.000 0.000 0.000 -0.000 3/17472 650.0 0.809 1.942 0.984 0.000 0.000 -0.000 3/17472 660.0 0.797 1.912 0.969 0.000 0.000 -0.000 3/17472 670.0 0.785 1.883 0.954 0.000 0.000 -0.000 3/17472 680.0 0.773 1.855 0.940 0.000 0.000 -0.000 3/17472 690.0 0.762 1.828 0.926 0.000 0.000 -0.000 3/17472 700.0 0.751 1.802 0.913 0.000 0.000 -0.000 3/17472 710.0 0.740 1.776 0.900 0.000 0.000 -0.000 3/17472 720.0 0.729 1.751 0.887 0.000 0.000 -0.000 3/17472 730.0 0.719 1.727 0.875 0.000 0.000 -0.000 3/17472 740.0 0.709 1.703 0.863 0.000 0.000 -0.000 3/17472 750.0 0.700 1.680 0.851 0.000 0.000 -0.000 3/17472 760.0 0.691 1.658 0.840 0.000 0.000 -0.000 3/17472 770.0 0.682 1.636 0.829 0.000 0.000 -0.000 3/17472 780.0 0.673 1.615 0.818 0.000 0.000 -0.000 3/17472 790.0 0.664 1.594 0.807 0.000 0.000 -0.000 3/17472 800.0 0.656 1.574 0.797 0.000 0.000 -0.000 3/17472 810.0 0.647 1.554 0.787 0.000 0.000 -0.000 3/17472 820.0 0.640 1.535 0.778 0.000 0.000 -0.000 3/17472 830.0 0.632 1.517 0.768 0.000 0.000 -0.000 3/17472 840.0 0.624 1.498 0.759 0.000 0.000 -0.000 3/17472 850.0 0.617 1.481 0.750 0.000 0.000 -0.000 3/17472 860.0 0.609 1.463 0.741 0.000 0.000 -0.000 3/17472 870.0 0.602 1.446 0.732 0.000 0.000 -0.000 3/17472 880.0 0.596 1.430 0.724 0.000 0.000 -0.000 3/17472 890.0 0.589 1.414 0.716 0.000 0.000 -0.000 3/17472 900.0 0.582 1.398 0.708 0.000 0.000 -0.000 3/17472 910.0 0.576 1.382 0.700 0.000 0.000 -0.000 3/17472 920.0 0.569 1.367 0.692 0.000 0.000 -0.000 3/17472 930.0 0.563 1.352 0.685 0.000 0.000 -0.000 3/17472 940.0 0.557 1.338 0.677 0.000 0.000 -0.000 3/17472 950.0 0.551 1.324 0.670 0.000 0.000 -0.000 3/17472 960.0 0.546 1.310 0.663 0.000 0.000 -0.000 3/17472 970.0 0.540 1.296 0.656 0.000 0.000 -0.000 3/17472 980.0 0.534 1.283 0.650 0.000 0.000 -0.000 3/17472 990.0 0.529 1.270 0.643 0.000 0.000 -0.000 3/17472 1000.0 0.524 1.257 0.636 0.000 0.000 -0.000 3/17472 Thermal conductivity related properties were written into "kappa-m4134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:55:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|