----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:24:19]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.169492739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.835420649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.791375189999997 Atomic positions (fractional): *1 Rb 0.92073653425674 0.75000000000000 0.78920357110602 85.468 2 Rb 0.07926346574326 0.25000000000000 0.21079642889398 85.468 3 Rb 0.42073653425674 0.75000000000000 0.71079642889398 85.468 4 Rb 0.57926346574326 0.25000000000000 0.28920357110602 85.468 *5 Rb 0.24296427285118 0.75000000000000 0.45788889639356 85.468 6 Rb 0.75703572714882 0.25000000000000 0.54211110360644 85.468 7 Rb 0.74296427285118 0.75000000000000 0.04211110360644 85.468 8 Rb 0.25703572714882 0.25000000000000 0.95788889639356 85.468 *9 Ag 0.35988658157208 0.75000000000000 0.13645820364840 107.868 10 Ag 0.64011341842792 0.25000000000000 0.86354179635160 107.868 11 Ag 0.85988658157208 0.75000000000000 0.36354179635160 107.868 12 Ag 0.14011341842791 0.25000000000000 0.63645820364840 107.868 *13 I 0.31249390103985 0.75000000000000 0.27644265890899 126.904 14 I 0.68750609896015 0.25000000000000 0.72355734109101 126.904 15 I 0.81249390103985 0.75000000000000 0.22355734109101 126.904 16 I 0.18750609896015 0.25000000000000 0.77644265890899 126.904 *17 I 0.11688475177355 0.75000000000000 0.07007014640306 126.904 18 I 0.88311524822645 0.25000000000000 0.92992985359694 126.904 19 I 0.61688475177355 0.75000000000000 0.42992985359694 126.904 20 I 0.38311524822645 0.25000000000000 0.57007014640306 126.904 *21 I 0.00751093404039 0.75000000000000 0.60307626848355 126.904 22 I 0.99248906595961 0.25000000000000 0.39692373151645 126.904 23 I 0.50751093404039 0.75000000000000 0.89692373151645 126.904 24 I 0.49248906595961 0.25000000000000 0.10307626848355 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.169492739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.835420649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.791375189999997 Atomic positions (fractional): *1 Rb 0.92073653425674 0.75000000000000 0.78920357110602 85.468 > 1 2 Rb 0.07926346574326 0.25000000000000 0.21079642889398 85.468 > 2 3 Rb 0.42073653425674 0.75000000000000 0.71079642889398 85.468 > 3 4 Rb 0.57926346574326 0.25000000000000 0.28920357110602 85.468 > 4 *5 Rb 0.24296427285118 0.75000000000000 0.45788889639356 85.468 > 5 6 Rb 0.75703572714882 0.25000000000000 0.54211110360644 85.468 > 6 7 Rb 0.74296427285118 0.75000000000000 0.04211110360644 85.468 > 7 8 Rb 0.25703572714882 0.25000000000000 0.95788889639356 85.468 > 8 *9 Ag 0.35988658157208 0.75000000000000 0.13645820364840 107.868 > 9 10 Ag 0.64011341842792 0.25000000000000 0.86354179635160 107.868 > 10 11 Ag 0.85988658157208 0.75000000000000 0.36354179635160 107.868 > 11 12 Ag 0.14011341842791 0.25000000000000 0.63645820364840 107.868 > 12 *13 I 0.31249390103985 0.75000000000000 0.27644265890899 126.904 > 13 14 I 0.68750609896015 0.25000000000000 0.72355734109101 126.904 > 14 15 I 0.81249390103985 0.75000000000000 0.22355734109101 126.904 > 15 16 I 0.18750609896015 0.25000000000000 0.77644265890899 126.904 > 16 *17 I 0.11688475177355 0.75000000000000 0.07007014640306 126.904 > 17 18 I 0.88311524822645 0.25000000000000 0.92992985359694 126.904 > 18 19 I 0.61688475177355 0.75000000000000 0.42992985359694 126.904 > 19 20 I 0.38311524822645 0.25000000000000 0.57007014640306 126.904 > 20 *21 I 0.00751093404039 0.75000000000000 0.60307626848355 126.904 > 21 22 I 0.99248906595961 0.25000000000000 0.39692373151645 126.904 > 22 23 I 0.50751093404039 0.75000000000000 0.89692373151645 126.904 > 23 24 I 0.49248906595961 0.25000000000000 0.10307626848355 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.338985479999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.506261949999994 0.000000000000000 c 0.000000000000000 0.000000000000000 19.791375189999997 Atomic positions (fractional): *1 Rb 0.46036826712837 0.25000000000000 0.78920357110602 85.468 > 1 2 Rb 0.96036826712837 0.25000000000000 0.78920357110602 85.468 > 1 3 Rb 0.46036826712837 0.58333333333333 0.78920357110602 85.468 > 1 4 Rb 0.96036826712837 0.58333333333333 0.78920357110602 85.468 > 1 5 Rb 0.46036826712837 0.91666666666667 0.78920357110602 85.468 > 1 6 Rb 0.96036826712837 0.91666666666667 0.78920357110602 85.468 > 1 7 Rb 0.03963173287163 0.08333333333333 0.21079642889398 85.468 > 2 8 Rb 0.53963173287163 0.08333333333333 0.21079642889398 85.468 > 2 9 Rb 0.03963173287163 0.41666666666667 0.21079642889398 85.468 > 2 10 Rb 0.53963173287163 0.41666666666667 0.21079642889398 85.468 > 2 11 Rb 0.03963173287163 0.75000000000000 0.21079642889398 85.468 > 2 12 Rb 0.53963173287163 0.75000000000000 0.21079642889398 85.468 > 2 13 Rb 0.21036826712837 0.25000000000000 0.71079642889398 85.468 > 3 14 Rb 0.71036826712837 0.25000000000000 0.71079642889398 85.468 > 3 15 Rb 0.21036826712837 0.58333333333333 0.71079642889398 85.468 > 3 16 Rb 0.71036826712837 0.58333333333333 0.71079642889398 85.468 > 3 17 Rb 0.21036826712837 0.91666666666667 0.71079642889398 85.468 > 3 18 Rb 0.71036826712837 0.91666666666667 0.71079642889398 85.468 > 3 19 Rb 0.28963173287163 0.08333333333333 0.28920357110602 85.468 > 4 20 Rb 0.78963173287163 0.08333333333333 0.28920357110602 85.468 > 4 21 Rb 0.28963173287163 0.41666666666667 0.28920357110602 85.468 > 4 22 Rb 0.78963173287163 0.41666666666667 0.28920357110602 85.468 > 4 23 Rb 0.28963173287163 0.75000000000000 0.28920357110602 85.468 > 4 24 Rb 0.78963173287163 0.75000000000000 0.28920357110602 85.468 > 4 *25 Rb 0.12148213642559 0.25000000000000 0.45788889639356 85.468 > 5 26 Rb 0.62148213642559 0.25000000000000 0.45788889639356 85.468 > 5 27 Rb 0.12148213642559 0.58333333333333 0.45788889639356 85.468 > 5 28 Rb 0.62148213642559 0.58333333333333 0.45788889639356 85.468 > 5 29 Rb 0.12148213642559 0.91666666666667 0.45788889639356 85.468 > 5 30 Rb 0.62148213642559 0.91666666666667 0.45788889639356 85.468 > 5 31 Rb 0.37851786357441 0.08333333333333 0.54211110360644 85.468 > 6 32 Rb 0.87851786357441 0.08333333333333 0.54211110360644 85.468 > 6 33 Rb 0.37851786357441 0.41666666666667 0.54211110360644 85.468 > 6 34 Rb 0.87851786357441 0.41666666666667 0.54211110360644 85.468 > 6 35 Rb 0.37851786357441 0.75000000000000 0.54211110360644 85.468 > 6 36 Rb 0.87851786357441 0.75000000000000 0.54211110360644 85.468 > 6 37 Rb 0.37148213642559 0.25000000000000 0.04211110360644 85.468 > 7 38 Rb 0.87148213642559 0.25000000000000 0.04211110360644 85.468 > 7 39 Rb 0.37148213642559 0.58333333333333 0.04211110360644 85.468 > 7 40 Rb 0.87148213642559 0.58333333333333 0.04211110360644 85.468 > 7 41 Rb 0.37148213642559 0.91666666666667 0.04211110360644 85.468 > 7 42 Rb 0.87148213642559 0.91666666666667 0.04211110360644 85.468 > 7 43 Rb 0.12851786357441 0.08333333333333 0.95788889639356 85.468 > 8 44 Rb 0.62851786357441 0.08333333333333 0.95788889639356 85.468 > 8 45 Rb 0.12851786357441 0.41666666666667 0.95788889639356 85.468 > 8 46 Rb 0.62851786357441 0.41666666666667 0.95788889639356 85.468 > 8 47 Rb 0.12851786357441 0.75000000000000 0.95788889639356 85.468 > 8 48 Rb 0.62851786357441 0.75000000000000 0.95788889639356 85.468 > 8 *49 Ag 0.17994329078604 0.25000000000000 0.13645820364840 107.868 > 9 50 Ag 0.67994329078604 0.25000000000000 0.13645820364840 107.868 > 9 51 Ag 0.17994329078604 0.58333333333333 0.13645820364840 107.868 > 9 52 Ag 0.67994329078604 0.58333333333333 0.13645820364840 107.868 > 9 53 Ag 0.17994329078604 0.91666666666667 0.13645820364840 107.868 > 9 54 Ag 0.67994329078604 0.91666666666667 0.13645820364840 107.868 > 9 55 Ag 0.32005670921396 0.08333333333333 0.86354179635160 107.868 > 10 56 Ag 0.82005670921396 0.08333333333333 0.86354179635160 107.868 > 10 57 Ag 0.32005670921396 0.41666666666667 0.86354179635160 107.868 > 10 58 Ag 0.82005670921396 0.41666666666667 0.86354179635160 107.868 > 10 59 Ag 0.32005670921396 0.75000000000000 0.86354179635160 107.868 > 10 60 Ag 0.82005670921396 0.75000000000000 0.86354179635160 107.868 > 10 61 Ag 0.42994329078604 0.25000000000000 0.36354179635160 107.868 > 11 62 Ag 0.92994329078604 0.25000000000000 0.36354179635160 107.868 > 11 63 Ag 0.42994329078604 0.58333333333333 0.36354179635160 107.868 > 11 64 Ag 0.92994329078604 0.58333333333333 0.36354179635160 107.868 > 11 65 Ag 0.42994329078604 0.91666666666667 0.36354179635160 107.868 > 11 66 Ag 0.92994329078604 0.91666666666667 0.36354179635160 107.868 > 11 67 Ag 0.07005670921396 0.08333333333333 0.63645820364840 107.868 > 12 68 Ag 0.57005670921396 0.08333333333333 0.63645820364840 107.868 > 12 69 Ag 0.07005670921396 0.41666666666667 0.63645820364840 107.868 > 12 70 Ag 0.57005670921396 0.41666666666667 0.63645820364840 107.868 > 12 71 Ag 0.07005670921396 0.75000000000000 0.63645820364840 107.868 > 12 72 Ag 0.57005670921396 0.75000000000000 0.63645820364840 107.868 > 12 *73 I 0.15624695051993 0.25000000000000 0.27644265890899 126.904 > 13 74 I 0.65624695051993 0.25000000000000 0.27644265890899 126.904 > 13 75 I 0.15624695051993 0.58333333333333 0.27644265890899 126.904 > 13 76 I 0.65624695051993 0.58333333333333 0.27644265890899 126.904 > 13 77 I 0.15624695051993 0.91666666666667 0.27644265890899 126.904 > 13 78 I 0.65624695051993 0.91666666666667 0.27644265890899 126.904 > 13 79 I 0.34375304948007 0.08333333333333 0.72355734109101 126.904 > 14 80 I 0.84375304948007 0.08333333333333 0.72355734109101 126.904 > 14 81 I 0.34375304948007 0.41666666666667 0.72355734109101 126.904 > 14 82 I 0.84375304948007 0.41666666666667 0.72355734109101 126.904 > 14 83 I 0.34375304948007 0.75000000000000 0.72355734109101 126.904 > 14 84 I 0.84375304948007 0.75000000000000 0.72355734109101 126.904 > 14 85 I 0.40624695051993 0.25000000000000 0.22355734109101 126.904 > 15 86 I 0.90624695051993 0.25000000000000 0.22355734109101 126.904 > 15 87 I 0.40624695051993 0.58333333333333 0.22355734109101 126.904 > 15 88 I 0.90624695051993 0.58333333333333 0.22355734109101 126.904 > 15 89 I 0.40624695051993 0.91666666666667 0.22355734109101 126.904 > 15 90 I 0.90624695051993 0.91666666666667 0.22355734109101 126.904 > 15 91 I 0.09375304948007 0.08333333333333 0.77644265890899 126.904 > 16 92 I 0.59375304948007 0.08333333333333 0.77644265890899 126.904 > 16 93 I 0.09375304948007 0.41666666666667 0.77644265890899 126.904 > 16 94 I 0.59375304948007 0.41666666666667 0.77644265890899 126.904 > 16 95 I 0.09375304948007 0.75000000000000 0.77644265890899 126.904 > 16 96 I 0.59375304948007 0.75000000000000 0.77644265890899 126.904 > 16 *97 I 0.05844237588677 0.25000000000000 0.07007014640306 126.904 > 17 98 I 0.55844237588677 0.25000000000000 0.07007014640306 126.904 > 17 99 I 0.05844237588677 0.58333333333333 0.07007014640306 126.904 > 17 100 I 0.55844237588677 0.58333333333333 0.07007014640306 126.904 > 17 101 I 0.05844237588677 0.91666666666667 0.07007014640306 126.904 > 17 102 I 0.55844237588677 0.91666666666667 0.07007014640306 126.904 > 17 103 I 0.44155762411323 0.08333333333333 0.92992985359694 126.904 > 18 104 I 0.94155762411323 0.08333333333333 0.92992985359694 126.904 > 18 105 I 0.44155762411323 0.41666666666667 0.92992985359694 126.904 > 18 106 I 0.94155762411323 0.41666666666667 0.92992985359694 126.904 > 18 107 I 0.44155762411323 0.75000000000000 0.92992985359694 126.904 > 18 108 I 0.94155762411323 0.75000000000000 0.92992985359694 126.904 > 18 109 I 0.30844237588677 0.25000000000000 0.42992985359694 126.904 > 19 110 I 0.80844237588677 0.25000000000000 0.42992985359694 126.904 > 19 111 I 0.30844237588677 0.58333333333333 0.42992985359694 126.904 > 19 112 I 0.80844237588677 0.58333333333333 0.42992985359694 126.904 > 19 113 I 0.30844237588677 0.91666666666667 0.42992985359694 126.904 > 19 114 I 0.80844237588677 0.91666666666667 0.42992985359694 126.904 > 19 115 I 0.19155762411323 0.08333333333333 0.57007014640306 126.904 > 20 116 I 0.69155762411323 0.08333333333333 0.57007014640306 126.904 > 20 117 I 0.19155762411323 0.41666666666667 0.57007014640306 126.904 > 20 118 I 0.69155762411323 0.41666666666667 0.57007014640306 126.904 > 20 119 I 0.19155762411323 0.75000000000000 0.57007014640306 126.904 > 20 120 I 0.69155762411323 0.75000000000000 0.57007014640306 126.904 > 20 *121 I 0.00375546702019 0.25000000000000 0.60307626848355 126.904 > 21 122 I 0.50375546702019 0.25000000000000 0.60307626848355 126.904 > 21 123 I 0.00375546702019 0.58333333333333 0.60307626848355 126.904 > 21 124 I 0.50375546702019 0.58333333333333 0.60307626848355 126.904 > 21 125 I 0.00375546702019 0.91666666666667 0.60307626848355 126.904 > 21 126 I 0.50375546702019 0.91666666666667 0.60307626848355 126.904 > 21 127 I 0.49624453297981 0.08333333333333 0.39692373151645 126.904 > 22 128 I 0.99624453297981 0.08333333333333 0.39692373151645 126.904 > 22 129 I 0.49624453297981 0.41666666666667 0.39692373151645 126.904 > 22 130 I 0.99624453297981 0.41666666666667 0.39692373151645 126.904 > 22 131 I 0.49624453297981 0.75000000000000 0.39692373151645 126.904 > 22 132 I 0.99624453297981 0.75000000000000 0.39692373151645 126.904 > 22 133 I 0.25375546702019 0.25000000000000 0.89692373151645 126.904 > 23 134 I 0.75375546702019 0.25000000000000 0.89692373151645 126.904 > 23 135 I 0.25375546702019 0.58333333333333 0.89692373151645 126.904 > 23 136 I 0.75375546702019 0.58333333333333 0.89692373151645 126.904 > 23 137 I 0.25375546702019 0.91666666666667 0.89692373151645 126.904 > 23 138 I 0.75375546702019 0.91666666666667 0.89692373151645 126.904 > 23 139 I 0.24624453297981 0.08333333333333 0.10307626848355 126.904 > 24 140 I 0.74624453297981 0.08333333333333 0.10307626848355 126.904 > 24 141 I 0.24624453297981 0.41666666666667 0.10307626848355 126.904 > 24 142 I 0.74624453297981 0.41666666666667 0.10307626848355 126.904 > 24 143 I 0.24624453297981 0.75000000000000 0.10307626848355 126.904 > 24 144 I 0.74624453297981 0.75000000000000 0.10307626848355 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6115725 0.0000000 0.0000000 0.0000000 3.9364751 0.0000000 0.0000000 0.0000000 3.6354399 -------------------------- Born effective charges -------------------------- 1 Rb 1.2060633 0.0000000 -0.1912907 0.0000000 1.3079117 0.0000000 -0.2528128 0.0000000 1.0645584 2 Rb 1.2060633 0.0000000 -0.1912907 0.0000000 1.3079117 0.0000000 -0.2528128 0.0000000 1.0645584 3 Rb 1.2060633 0.0000000 0.1912907 0.0000000 1.3079117 0.0000000 0.2528128 0.0000000 1.0645584 4 Rb 1.2060633 0.0000000 0.1912907 0.0000000 1.3079117 0.0000000 0.2528128 0.0000000 1.0645584 5 Rb 1.3439097 0.0000000 0.0834697 0.0000000 1.1093187 0.0000000 0.0292959 0.0000000 1.4711409 6 Rb 1.3439097 0.0000000 0.0834697 0.0000000 1.1093187 0.0000000 0.0292959 0.0000000 1.4711409 7 Rb 1.3439097 0.0000000 -0.0834697 0.0000000 1.1093187 0.0000000 -0.0292959 0.0000000 1.4711409 8 Rb 1.3439097 0.0000000 -0.0834697 0.0000000 1.1093187 0.0000000 -0.0292959 0.0000000 1.4711409 9 Ag 0.9045329 0.0000000 0.0476964 0.0000000 1.3288124 0.0000000 0.0764115 0.0000000 0.9530979 10 Ag 0.9045329 0.0000000 0.0476964 0.0000000 1.3288124 0.0000000 0.0764115 0.0000000 0.9530979 11 Ag 0.9045329 0.0000000 -0.0476964 0.0000000 1.3288124 0.0000000 -0.0764115 0.0000000 0.9530979 12 Ag 0.9045329 0.0000000 -0.0476964 0.0000000 1.3288124 0.0000000 -0.0764115 0.0000000 0.9530979 13 I -1.0533737 0.0000000 0.0015997 0.0000000 -0.9906408 0.0000000 0.0511860 0.0000000 -1.3928447 14 I -1.0533737 0.0000000 0.0015997 0.0000000 -0.9906408 0.0000000 0.0511860 0.0000000 -1.3928447 15 I -1.0533737 0.0000000 -0.0015997 0.0000000 -0.9906408 0.0000000 -0.0511860 0.0000000 -1.3928447 16 I -1.0533737 0.0000000 -0.0015997 0.0000000 -0.9906408 0.0000000 -0.0511860 0.0000000 -1.3928447 17 I -1.3411569 0.0000000 -0.0802454 0.0000000 -0.9781052 0.0000000 -0.1104162 0.0000000 -1.1666227 18 I -1.3411569 0.0000000 -0.0802454 0.0000000 -0.9781052 0.0000000 -0.1104162 0.0000000 -1.1666227 19 I -1.3411569 0.0000000 0.0802454 0.0000000 -0.9781052 0.0000000 0.1104162 0.0000000 -1.1666227 20 I -1.3411569 0.0000000 0.0802454 0.0000000 -0.9781052 0.0000000 0.1104162 0.0000000 -1.1666227 21 I -1.0599753 0.0000000 -0.1362778 0.0000000 -1.7772967 0.0000000 -0.0591754 0.0000000 -0.9293297 22 I -1.0599753 0.0000000 -0.1362778 0.0000000 -1.7772967 0.0000000 -0.0591754 0.0000000 -0.9293297 23 I -1.0599753 0.0000000 0.1362778 0.0000000 -1.7772967 0.0000000 0.0591754 0.0000000 -0.9293297 24 I -1.0599753 0.0000000 0.1362778 0.0000000 -1.7772967 0.0000000 0.0591754 0.0000000 -0.9293297 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 0.567 Solver_block: 200 / 400 - Time: 0.529 Solver_block: 300 / 400 - Time: 0.533 Solver_block: 400 / 400 - Time: 0.530 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.224 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:24:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:24:40]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.169492739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.835420649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.791375189999997 Atomic positions (fractional): 1 Rb 0.92073653425674 0.75000000000000 0.78920357110602 85.468 2 Rb 0.07926346574326 0.25000000000000 0.21079642889398 85.468 3 Rb 0.42073653425674 0.75000000000000 0.71079642889398 85.468 4 Rb 0.57926346574326 0.25000000000000 0.28920357110602 85.468 5 Rb 0.24296427285118 0.75000000000000 0.45788889639356 85.468 6 Rb 0.75703572714882 0.25000000000000 0.54211110360644 85.468 7 Rb 0.74296427285118 0.75000000000000 0.04211110360644 85.468 8 Rb 0.25703572714882 0.25000000000000 0.95788889639356 85.468 9 Ag 0.35988658157208 0.75000000000000 0.13645820364840 107.868 10 Ag 0.64011341842792 0.25000000000000 0.86354179635160 107.868 11 Ag 0.85988658157208 0.75000000000000 0.36354179635160 107.868 12 Ag 0.14011341842791 0.25000000000000 0.63645820364840 107.868 13 I 0.31249390103985 0.75000000000000 0.27644265890899 126.904 14 I 0.68750609896015 0.25000000000000 0.72355734109101 126.904 15 I 0.81249390103985 0.75000000000000 0.22355734109101 126.904 16 I 0.18750609896015 0.25000000000000 0.77644265890899 126.904 17 I 0.11688475177355 0.75000000000000 0.07007014640306 126.904 18 I 0.88311524822645 0.25000000000000 0.92992985359694 126.904 19 I 0.61688475177355 0.75000000000000 0.42992985359694 126.904 20 I 0.38311524822645 0.25000000000000 0.57007014640306 126.904 21 I 0.00751093404039 0.75000000000000 0.60307626848355 126.904 22 I 0.99248906595961 0.25000000000000 0.39692373151645 126.904 23 I 0.50751093404039 0.75000000000000 0.89692373151645 126.904 24 I 0.49248906595961 0.25000000000000 0.10307626848355 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.338985479999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.506261949999994 0.000000000000000 c 0.000000000000000 0.000000000000000 19.791375189999997 Atomic positions (fractional): 1 Rb 0.46036826712837 0.25000000000000 0.78920357110602 85.468 > 1 2 Rb 0.96036826712837 0.25000000000000 0.78920357110602 85.468 > 1 3 Rb 0.46036826712837 0.58333333333333 0.78920357110602 85.468 > 1 4 Rb 0.96036826712837 0.58333333333333 0.78920357110602 85.468 > 1 5 Rb 0.46036826712837 0.91666666666667 0.78920357110602 85.468 > 1 6 Rb 0.96036826712837 0.91666666666667 0.78920357110602 85.468 > 1 7 Rb 0.03963173287163 0.08333333333333 0.21079642889398 85.468 > 7 8 Rb 0.53963173287163 0.08333333333333 0.21079642889398 85.468 > 7 9 Rb 0.03963173287163 0.41666666666667 0.21079642889398 85.468 > 7 10 Rb 0.53963173287163 0.41666666666667 0.21079642889398 85.468 > 7 11 Rb 0.03963173287163 0.75000000000000 0.21079642889398 85.468 > 7 12 Rb 0.53963173287163 0.75000000000000 0.21079642889398 85.468 > 7 13 Rb 0.21036826712837 0.25000000000000 0.71079642889398 85.468 > 13 14 Rb 0.71036826712837 0.25000000000000 0.71079642889398 85.468 > 13 15 Rb 0.21036826712837 0.58333333333333 0.71079642889398 85.468 > 13 16 Rb 0.71036826712837 0.58333333333333 0.71079642889398 85.468 > 13 17 Rb 0.21036826712837 0.91666666666667 0.71079642889398 85.468 > 13 18 Rb 0.71036826712837 0.91666666666667 0.71079642889398 85.468 > 13 19 Rb 0.28963173287163 0.08333333333333 0.28920357110602 85.468 > 19 20 Rb 0.78963173287163 0.08333333333333 0.28920357110602 85.468 > 19 21 Rb 0.28963173287163 0.41666666666667 0.28920357110602 85.468 > 19 22 Rb 0.78963173287163 0.41666666666667 0.28920357110602 85.468 > 19 23 Rb 0.28963173287163 0.75000000000000 0.28920357110602 85.468 > 19 24 Rb 0.78963173287163 0.75000000000000 0.28920357110602 85.468 > 19 25 Rb 0.12148213642559 0.25000000000000 0.45788889639356 85.468 > 25 26 Rb 0.62148213642559 0.25000000000000 0.45788889639356 85.468 > 25 27 Rb 0.12148213642559 0.58333333333333 0.45788889639356 85.468 > 25 28 Rb 0.62148213642559 0.58333333333333 0.45788889639356 85.468 > 25 29 Rb 0.12148213642559 0.91666666666667 0.45788889639356 85.468 > 25 30 Rb 0.62148213642559 0.91666666666667 0.45788889639356 85.468 > 25 31 Rb 0.37851786357441 0.08333333333333 0.54211110360644 85.468 > 31 32 Rb 0.87851786357441 0.08333333333333 0.54211110360644 85.468 > 31 33 Rb 0.37851786357441 0.41666666666667 0.54211110360644 85.468 > 31 34 Rb 0.87851786357441 0.41666666666667 0.54211110360644 85.468 > 31 35 Rb 0.37851786357441 0.75000000000000 0.54211110360644 85.468 > 31 36 Rb 0.87851786357441 0.75000000000000 0.54211110360644 85.468 > 31 37 Rb 0.37148213642559 0.25000000000000 0.04211110360644 85.468 > 37 38 Rb 0.87148213642559 0.25000000000000 0.04211110360644 85.468 > 37 39 Rb 0.37148213642559 0.58333333333333 0.04211110360644 85.468 > 37 40 Rb 0.87148213642559 0.58333333333333 0.04211110360644 85.468 > 37 41 Rb 0.37148213642559 0.91666666666667 0.04211110360644 85.468 > 37 42 Rb 0.87148213642559 0.91666666666667 0.04211110360644 85.468 > 37 43 Rb 0.12851786357441 0.08333333333333 0.95788889639356 85.468 > 43 44 Rb 0.62851786357441 0.08333333333333 0.95788889639356 85.468 > 43 45 Rb 0.12851786357441 0.41666666666667 0.95788889639356 85.468 > 43 46 Rb 0.62851786357441 0.41666666666667 0.95788889639356 85.468 > 43 47 Rb 0.12851786357441 0.75000000000000 0.95788889639356 85.468 > 43 48 Rb 0.62851786357441 0.75000000000000 0.95788889639356 85.468 > 43 49 Ag 0.17994329078604 0.25000000000000 0.13645820364840 107.868 > 49 50 Ag 0.67994329078604 0.25000000000000 0.13645820364840 107.868 > 49 51 Ag 0.17994329078604 0.58333333333333 0.13645820364840 107.868 > 49 52 Ag 0.67994329078604 0.58333333333333 0.13645820364840 107.868 > 49 53 Ag 0.17994329078604 0.91666666666667 0.13645820364840 107.868 > 49 54 Ag 0.67994329078604 0.91666666666667 0.13645820364840 107.868 > 49 55 Ag 0.32005670921396 0.08333333333333 0.86354179635160 107.868 > 55 56 Ag 0.82005670921396 0.08333333333333 0.86354179635160 107.868 > 55 57 Ag 0.32005670921396 0.41666666666667 0.86354179635160 107.868 > 55 58 Ag 0.82005670921396 0.41666666666667 0.86354179635160 107.868 > 55 59 Ag 0.32005670921396 0.75000000000000 0.86354179635160 107.868 > 55 60 Ag 0.82005670921396 0.75000000000000 0.86354179635160 107.868 > 55 61 Ag 0.42994329078604 0.25000000000000 0.36354179635160 107.868 > 61 62 Ag 0.92994329078604 0.25000000000000 0.36354179635160 107.868 > 61 63 Ag 0.42994329078604 0.58333333333333 0.36354179635160 107.868 > 61 64 Ag 0.92994329078604 0.58333333333333 0.36354179635160 107.868 > 61 65 Ag 0.42994329078604 0.91666666666667 0.36354179635160 107.868 > 61 66 Ag 0.92994329078604 0.91666666666667 0.36354179635160 107.868 > 61 67 Ag 0.07005670921396 0.08333333333333 0.63645820364840 107.868 > 67 68 Ag 0.57005670921396 0.08333333333333 0.63645820364840 107.868 > 67 69 Ag 0.07005670921396 0.41666666666667 0.63645820364840 107.868 > 67 70 Ag 0.57005670921396 0.41666666666667 0.63645820364840 107.868 > 67 71 Ag 0.07005670921396 0.75000000000000 0.63645820364840 107.868 > 67 72 Ag 0.57005670921396 0.75000000000000 0.63645820364840 107.868 > 67 73 I 0.15624695051993 0.25000000000000 0.27644265890899 126.904 > 73 74 I 0.65624695051993 0.25000000000000 0.27644265890899 126.904 > 73 75 I 0.15624695051993 0.58333333333333 0.27644265890899 126.904 > 73 76 I 0.65624695051993 0.58333333333333 0.27644265890899 126.904 > 73 77 I 0.15624695051993 0.91666666666667 0.27644265890899 126.904 > 73 78 I 0.65624695051993 0.91666666666667 0.27644265890899 126.904 > 73 79 I 0.34375304948007 0.08333333333333 0.72355734109101 126.904 > 79 80 I 0.84375304948007 0.08333333333333 0.72355734109101 126.904 > 79 81 I 0.34375304948007 0.41666666666667 0.72355734109101 126.904 > 79 82 I 0.84375304948007 0.41666666666667 0.72355734109101 126.904 > 79 83 I 0.34375304948007 0.75000000000000 0.72355734109101 126.904 > 79 84 I 0.84375304948007 0.75000000000000 0.72355734109101 126.904 > 79 85 I 0.40624695051993 0.25000000000000 0.22355734109101 126.904 > 85 86 I 0.90624695051993 0.25000000000000 0.22355734109101 126.904 > 85 87 I 0.40624695051993 0.58333333333333 0.22355734109101 126.904 > 85 88 I 0.90624695051993 0.58333333333333 0.22355734109101 126.904 > 85 89 I 0.40624695051993 0.91666666666667 0.22355734109101 126.904 > 85 90 I 0.90624695051993 0.91666666666667 0.22355734109101 126.904 > 85 91 I 0.09375304948007 0.08333333333333 0.77644265890899 126.904 > 91 92 I 0.59375304948007 0.08333333333333 0.77644265890899 126.904 > 91 93 I 0.09375304948007 0.41666666666667 0.77644265890899 126.904 > 91 94 I 0.59375304948007 0.41666666666667 0.77644265890899 126.904 > 91 95 I 0.09375304948007 0.75000000000000 0.77644265890899 126.904 > 91 96 I 0.59375304948007 0.75000000000000 0.77644265890899 126.904 > 91 97 I 0.05844237588677 0.25000000000000 0.07007014640306 126.904 > 97 98 I 0.55844237588677 0.25000000000000 0.07007014640306 126.904 > 97 99 I 0.05844237588677 0.58333333333333 0.07007014640306 126.904 > 97 100 I 0.55844237588677 0.58333333333333 0.07007014640306 126.904 > 97 101 I 0.05844237588677 0.91666666666667 0.07007014640306 126.904 > 97 102 I 0.55844237588677 0.91666666666667 0.07007014640306 126.904 > 97 103 I 0.44155762411323 0.08333333333333 0.92992985359694 126.904 > 103 104 I 0.94155762411323 0.08333333333333 0.92992985359694 126.904 > 103 105 I 0.44155762411323 0.41666666666667 0.92992985359694 126.904 > 103 106 I 0.94155762411323 0.41666666666667 0.92992985359694 126.904 > 103 107 I 0.44155762411323 0.75000000000000 0.92992985359694 126.904 > 103 108 I 0.94155762411323 0.75000000000000 0.92992985359694 126.904 > 103 109 I 0.30844237588677 0.25000000000000 0.42992985359694 126.904 > 109 110 I 0.80844237588677 0.25000000000000 0.42992985359694 126.904 > 109 111 I 0.30844237588677 0.58333333333333 0.42992985359694 126.904 > 109 112 I 0.80844237588677 0.58333333333333 0.42992985359694 126.904 > 109 113 I 0.30844237588677 0.91666666666667 0.42992985359694 126.904 > 109 114 I 0.80844237588677 0.91666666666667 0.42992985359694 126.904 > 109 115 I 0.19155762411323 0.08333333333333 0.57007014640306 126.904 > 115 116 I 0.69155762411323 0.08333333333333 0.57007014640306 126.904 > 115 117 I 0.19155762411323 0.41666666666667 0.57007014640306 126.904 > 115 118 I 0.69155762411323 0.41666666666667 0.57007014640306 126.904 > 115 119 I 0.19155762411323 0.75000000000000 0.57007014640306 126.904 > 115 120 I 0.69155762411323 0.75000000000000 0.57007014640306 126.904 > 115 121 I 0.00375546702019 0.25000000000000 0.60307626848355 126.904 > 121 122 I 0.50375546702019 0.25000000000000 0.60307626848355 126.904 > 121 123 I 0.00375546702019 0.58333333333333 0.60307626848355 126.904 > 121 124 I 0.50375546702019 0.58333333333333 0.60307626848355 126.904 > 121 125 I 0.00375546702019 0.91666666666667 0.60307626848355 126.904 > 121 126 I 0.50375546702019 0.91666666666667 0.60307626848355 126.904 > 121 127 I 0.49624453297981 0.08333333333333 0.39692373151645 126.904 > 127 128 I 0.99624453297981 0.08333333333333 0.39692373151645 126.904 > 127 129 I 0.49624453297981 0.41666666666667 0.39692373151645 126.904 > 127 130 I 0.99624453297981 0.41666666666667 0.39692373151645 126.904 > 127 131 I 0.49624453297981 0.75000000000000 0.39692373151645 126.904 > 127 132 I 0.99624453297981 0.75000000000000 0.39692373151645 126.904 > 127 133 I 0.25375546702019 0.25000000000000 0.89692373151645 126.904 > 133 134 I 0.75375546702019 0.25000000000000 0.89692373151645 126.904 > 133 135 I 0.25375546702019 0.58333333333333 0.89692373151645 126.904 > 133 136 I 0.75375546702019 0.58333333333333 0.89692373151645 126.904 > 133 137 I 0.25375546702019 0.91666666666667 0.89692373151645 126.904 > 133 138 I 0.75375546702019 0.91666666666667 0.89692373151645 126.904 > 133 139 I 0.24624453297981 0.08333333333333 0.10307626848355 126.904 > 139 140 I 0.74624453297981 0.08333333333333 0.10307626848355 126.904 > 139 141 I 0.24624453297981 0.41666666666667 0.10307626848355 126.904 > 139 142 I 0.74624453297981 0.41666666666667 0.10307626848355 126.904 > 139 143 I 0.24624453297981 0.75000000000000 0.10307626848355 126.904 > 139 144 I 0.74624453297981 0.75000000000000 0.10307626848355 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6115725 0.0000000 0.0000000 0.0000000 3.9364751 0.0000000 0.0000000 0.0000000 3.6354399 -------------------------- Born effective charges -------------------------- 1 Rb 1.2060633 0.0000000 -0.1912907 0.0000000 1.3079117 0.0000000 -0.2528128 0.0000000 1.0645584 2 Rb 1.2060633 0.0000000 -0.1912907 0.0000000 1.3079117 0.0000000 -0.2528128 0.0000000 1.0645584 3 Rb 1.2060633 0.0000000 0.1912907 0.0000000 1.3079117 0.0000000 0.2528128 0.0000000 1.0645584 4 Rb 1.2060633 0.0000000 0.1912907 0.0000000 1.3079117 0.0000000 0.2528128 0.0000000 1.0645584 5 Rb 1.3439097 0.0000000 0.0834697 0.0000000 1.1093187 0.0000000 0.0292959 0.0000000 1.4711409 6 Rb 1.3439097 0.0000000 0.0834697 0.0000000 1.1093187 0.0000000 0.0292959 0.0000000 1.4711409 7 Rb 1.3439097 0.0000000 -0.0834697 0.0000000 1.1093187 0.0000000 -0.0292959 0.0000000 1.4711409 8 Rb 1.3439097 0.0000000 -0.0834697 0.0000000 1.1093187 0.0000000 -0.0292959 0.0000000 1.4711409 9 Ag 0.9045329 0.0000000 0.0476964 0.0000000 1.3288124 0.0000000 0.0764115 0.0000000 0.9530979 10 Ag 0.9045329 0.0000000 0.0476964 0.0000000 1.3288124 0.0000000 0.0764115 0.0000000 0.9530979 11 Ag 0.9045329 0.0000000 -0.0476964 0.0000000 1.3288124 0.0000000 -0.0764115 0.0000000 0.9530979 12 Ag 0.9045329 0.0000000 -0.0476964 0.0000000 1.3288124 0.0000000 -0.0764115 0.0000000 0.9530979 13 I -1.0533737 0.0000000 0.0015997 0.0000000 -0.9906408 0.0000000 0.0511860 0.0000000 -1.3928447 14 I -1.0533737 0.0000000 0.0015997 0.0000000 -0.9906408 0.0000000 0.0511860 0.0000000 -1.3928447 15 I -1.0533737 0.0000000 -0.0015997 0.0000000 -0.9906408 0.0000000 -0.0511860 0.0000000 -1.3928447 16 I -1.0533737 0.0000000 -0.0015997 0.0000000 -0.9906408 0.0000000 -0.0511860 0.0000000 -1.3928447 17 I -1.3411569 0.0000000 -0.0802454 0.0000000 -0.9781052 0.0000000 -0.1104162 0.0000000 -1.1666227 18 I -1.3411569 0.0000000 -0.0802454 0.0000000 -0.9781052 0.0000000 -0.1104162 0.0000000 -1.1666227 19 I -1.3411569 0.0000000 0.0802454 0.0000000 -0.9781052 0.0000000 0.1104162 0.0000000 -1.1666227 20 I -1.3411569 0.0000000 0.0802454 0.0000000 -0.9781052 0.0000000 0.1104162 0.0000000 -1.1666227 21 I -1.0599753 0.0000000 -0.1362778 0.0000000 -1.7772967 0.0000000 -0.0591754 0.0000000 -0.9293297 22 I -1.0599753 0.0000000 -0.1362778 0.0000000 -1.7772967 0.0000000 -0.0591754 0.0000000 -0.9293297 23 I -1.0599753 0.0000000 0.1362778 0.0000000 -1.7772967 0.0000000 0.0591754 0.0000000 -0.9293297 24 I -1.0599753 0.0000000 0.1362778 0.0000000 -1.7772967 0.0000000 0.0591754 0.0000000 -0.9293297 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 73, 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] Computing fc3[ 121, 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 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:25:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:25:05]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.169492739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.835420649999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.791375189999997 Atomic positions (fractional): 1 Rb 0.92073653425674 0.75000000000000 0.78920357110602 85.468 2 Rb 0.07926346574326 0.25000000000000 0.21079642889398 85.468 3 Rb 0.42073653425674 0.75000000000000 0.71079642889398 85.468 4 Rb 0.57926346574326 0.25000000000000 0.28920357110602 85.468 5 Rb 0.24296427285118 0.75000000000000 0.45788889639356 85.468 6 Rb 0.75703572714882 0.25000000000000 0.54211110360644 85.468 7 Rb 0.74296427285118 0.75000000000000 0.04211110360644 85.468 8 Rb 0.25703572714882 0.25000000000000 0.95788889639356 85.468 9 Ag 0.35988658157208 0.75000000000000 0.13645820364840 107.868 10 Ag 0.64011341842792 0.25000000000000 0.86354179635160 107.868 11 Ag 0.85988658157208 0.75000000000000 0.36354179635160 107.868 12 Ag 0.14011341842791 0.25000000000000 0.63645820364840 107.868 13 I 0.31249390103985 0.75000000000000 0.27644265890899 126.904 14 I 0.68750609896015 0.25000000000000 0.72355734109101 126.904 15 I 0.81249390103985 0.75000000000000 0.22355734109101 126.904 16 I 0.18750609896015 0.25000000000000 0.77644265890899 126.904 17 I 0.11688475177355 0.75000000000000 0.07007014640306 126.904 18 I 0.88311524822645 0.25000000000000 0.92992985359694 126.904 19 I 0.61688475177355 0.75000000000000 0.42992985359694 126.904 20 I 0.38311524822645 0.25000000000000 0.57007014640306 126.904 21 I 0.00751093404039 0.75000000000000 0.60307626848355 126.904 22 I 0.99248906595961 0.25000000000000 0.39692373151645 126.904 23 I 0.50751093404039 0.75000000000000 0.89692373151645 126.904 24 I 0.49248906595961 0.25000000000000 0.10307626848355 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.338985479999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.506261949999994 0.000000000000000 c 0.000000000000000 0.000000000000000 19.791375189999997 Atomic positions (fractional): 1 Rb 0.46036826712837 0.25000000000000 0.78920357110602 85.468 > 1 2 Rb 0.96036826712837 0.25000000000000 0.78920357110602 85.468 > 1 3 Rb 0.46036826712837 0.58333333333333 0.78920357110602 85.468 > 1 4 Rb 0.96036826712837 0.58333333333333 0.78920357110602 85.468 > 1 5 Rb 0.46036826712837 0.91666666666667 0.78920357110602 85.468 > 1 6 Rb 0.96036826712837 0.91666666666667 0.78920357110602 85.468 > 1 7 Rb 0.03963173287163 0.08333333333333 0.21079642889398 85.468 > 7 8 Rb 0.53963173287163 0.08333333333333 0.21079642889398 85.468 > 7 9 Rb 0.03963173287163 0.41666666666667 0.21079642889398 85.468 > 7 10 Rb 0.53963173287163 0.41666666666667 0.21079642889398 85.468 > 7 11 Rb 0.03963173287163 0.75000000000000 0.21079642889398 85.468 > 7 12 Rb 0.53963173287163 0.75000000000000 0.21079642889398 85.468 > 7 13 Rb 0.21036826712837 0.25000000000000 0.71079642889398 85.468 > 13 14 Rb 0.71036826712837 0.25000000000000 0.71079642889398 85.468 > 13 15 Rb 0.21036826712837 0.58333333333333 0.71079642889398 85.468 > 13 16 Rb 0.71036826712837 0.58333333333333 0.71079642889398 85.468 > 13 17 Rb 0.21036826712837 0.91666666666667 0.71079642889398 85.468 > 13 18 Rb 0.71036826712837 0.91666666666667 0.71079642889398 85.468 > 13 19 Rb 0.28963173287163 0.08333333333333 0.28920357110602 85.468 > 19 20 Rb 0.78963173287163 0.08333333333333 0.28920357110602 85.468 > 19 21 Rb 0.28963173287163 0.41666666666667 0.28920357110602 85.468 > 19 22 Rb 0.78963173287163 0.41666666666667 0.28920357110602 85.468 > 19 23 Rb 0.28963173287163 0.75000000000000 0.28920357110602 85.468 > 19 24 Rb 0.78963173287163 0.75000000000000 0.28920357110602 85.468 > 19 25 Rb 0.12148213642559 0.25000000000000 0.45788889639356 85.468 > 25 26 Rb 0.62148213642559 0.25000000000000 0.45788889639356 85.468 > 25 27 Rb 0.12148213642559 0.58333333333333 0.45788889639356 85.468 > 25 28 Rb 0.62148213642559 0.58333333333333 0.45788889639356 85.468 > 25 29 Rb 0.12148213642559 0.91666666666667 0.45788889639356 85.468 > 25 30 Rb 0.62148213642559 0.91666666666667 0.45788889639356 85.468 > 25 31 Rb 0.37851786357441 0.08333333333333 0.54211110360644 85.468 > 31 32 Rb 0.87851786357441 0.08333333333333 0.54211110360644 85.468 > 31 33 Rb 0.37851786357441 0.41666666666667 0.54211110360644 85.468 > 31 34 Rb 0.87851786357441 0.41666666666667 0.54211110360644 85.468 > 31 35 Rb 0.37851786357441 0.75000000000000 0.54211110360644 85.468 > 31 36 Rb 0.87851786357441 0.75000000000000 0.54211110360644 85.468 > 31 37 Rb 0.37148213642559 0.25000000000000 0.04211110360644 85.468 > 37 38 Rb 0.87148213642559 0.25000000000000 0.04211110360644 85.468 > 37 39 Rb 0.37148213642559 0.58333333333333 0.04211110360644 85.468 > 37 40 Rb 0.87148213642559 0.58333333333333 0.04211110360644 85.468 > 37 41 Rb 0.37148213642559 0.91666666666667 0.04211110360644 85.468 > 37 42 Rb 0.87148213642559 0.91666666666667 0.04211110360644 85.468 > 37 43 Rb 0.12851786357441 0.08333333333333 0.95788889639356 85.468 > 43 44 Rb 0.62851786357441 0.08333333333333 0.95788889639356 85.468 > 43 45 Rb 0.12851786357441 0.41666666666667 0.95788889639356 85.468 > 43 46 Rb 0.62851786357441 0.41666666666667 0.95788889639356 85.468 > 43 47 Rb 0.12851786357441 0.75000000000000 0.95788889639356 85.468 > 43 48 Rb 0.62851786357441 0.75000000000000 0.95788889639356 85.468 > 43 49 Ag 0.17994329078604 0.25000000000000 0.13645820364840 107.868 > 49 50 Ag 0.67994329078604 0.25000000000000 0.13645820364840 107.868 > 49 51 Ag 0.17994329078604 0.58333333333333 0.13645820364840 107.868 > 49 52 Ag 0.67994329078604 0.58333333333333 0.13645820364840 107.868 > 49 53 Ag 0.17994329078604 0.91666666666667 0.13645820364840 107.868 > 49 54 Ag 0.67994329078604 0.91666666666667 0.13645820364840 107.868 > 49 55 Ag 0.32005670921396 0.08333333333333 0.86354179635160 107.868 > 55 56 Ag 0.82005670921396 0.08333333333333 0.86354179635160 107.868 > 55 57 Ag 0.32005670921396 0.41666666666667 0.86354179635160 107.868 > 55 58 Ag 0.82005670921396 0.41666666666667 0.86354179635160 107.868 > 55 59 Ag 0.32005670921396 0.75000000000000 0.86354179635160 107.868 > 55 60 Ag 0.82005670921396 0.75000000000000 0.86354179635160 107.868 > 55 61 Ag 0.42994329078604 0.25000000000000 0.36354179635160 107.868 > 61 62 Ag 0.92994329078604 0.25000000000000 0.36354179635160 107.868 > 61 63 Ag 0.42994329078604 0.58333333333333 0.36354179635160 107.868 > 61 64 Ag 0.92994329078604 0.58333333333333 0.36354179635160 107.868 > 61 65 Ag 0.42994329078604 0.91666666666667 0.36354179635160 107.868 > 61 66 Ag 0.92994329078604 0.91666666666667 0.36354179635160 107.868 > 61 67 Ag 0.07005670921396 0.08333333333333 0.63645820364840 107.868 > 67 68 Ag 0.57005670921396 0.08333333333333 0.63645820364840 107.868 > 67 69 Ag 0.07005670921396 0.41666666666667 0.63645820364840 107.868 > 67 70 Ag 0.57005670921396 0.41666666666667 0.63645820364840 107.868 > 67 71 Ag 0.07005670921396 0.75000000000000 0.63645820364840 107.868 > 67 72 Ag 0.57005670921396 0.75000000000000 0.63645820364840 107.868 > 67 73 I 0.15624695051993 0.25000000000000 0.27644265890899 126.904 > 73 74 I 0.65624695051993 0.25000000000000 0.27644265890899 126.904 > 73 75 I 0.15624695051993 0.58333333333333 0.27644265890899 126.904 > 73 76 I 0.65624695051993 0.58333333333333 0.27644265890899 126.904 > 73 77 I 0.15624695051993 0.91666666666667 0.27644265890899 126.904 > 73 78 I 0.65624695051993 0.91666666666667 0.27644265890899 126.904 > 73 79 I 0.34375304948007 0.08333333333333 0.72355734109101 126.904 > 79 80 I 0.84375304948007 0.08333333333333 0.72355734109101 126.904 > 79 81 I 0.34375304948007 0.41666666666667 0.72355734109101 126.904 > 79 82 I 0.84375304948007 0.41666666666667 0.72355734109101 126.904 > 79 83 I 0.34375304948007 0.75000000000000 0.72355734109101 126.904 > 79 84 I 0.84375304948007 0.75000000000000 0.72355734109101 126.904 > 79 85 I 0.40624695051993 0.25000000000000 0.22355734109101 126.904 > 85 86 I 0.90624695051993 0.25000000000000 0.22355734109101 126.904 > 85 87 I 0.40624695051993 0.58333333333333 0.22355734109101 126.904 > 85 88 I 0.90624695051993 0.58333333333333 0.22355734109101 126.904 > 85 89 I 0.40624695051993 0.91666666666667 0.22355734109101 126.904 > 85 90 I 0.90624695051993 0.91666666666667 0.22355734109101 126.904 > 85 91 I 0.09375304948007 0.08333333333333 0.77644265890899 126.904 > 91 92 I 0.59375304948007 0.08333333333333 0.77644265890899 126.904 > 91 93 I 0.09375304948007 0.41666666666667 0.77644265890899 126.904 > 91 94 I 0.59375304948007 0.41666666666667 0.77644265890899 126.904 > 91 95 I 0.09375304948007 0.75000000000000 0.77644265890899 126.904 > 91 96 I 0.59375304948007 0.75000000000000 0.77644265890899 126.904 > 91 97 I 0.05844237588677 0.25000000000000 0.07007014640306 126.904 > 97 98 I 0.55844237588677 0.25000000000000 0.07007014640306 126.904 > 97 99 I 0.05844237588677 0.58333333333333 0.07007014640306 126.904 > 97 100 I 0.55844237588677 0.58333333333333 0.07007014640306 126.904 > 97 101 I 0.05844237588677 0.91666666666667 0.07007014640306 126.904 > 97 102 I 0.55844237588677 0.91666666666667 0.07007014640306 126.904 > 97 103 I 0.44155762411323 0.08333333333333 0.92992985359694 126.904 > 103 104 I 0.94155762411323 0.08333333333333 0.92992985359694 126.904 > 103 105 I 0.44155762411323 0.41666666666667 0.92992985359694 126.904 > 103 106 I 0.94155762411323 0.41666666666667 0.92992985359694 126.904 > 103 107 I 0.44155762411323 0.75000000000000 0.92992985359694 126.904 > 103 108 I 0.94155762411323 0.75000000000000 0.92992985359694 126.904 > 103 109 I 0.30844237588677 0.25000000000000 0.42992985359694 126.904 > 109 110 I 0.80844237588677 0.25000000000000 0.42992985359694 126.904 > 109 111 I 0.30844237588677 0.58333333333333 0.42992985359694 126.904 > 109 112 I 0.80844237588677 0.58333333333333 0.42992985359694 126.904 > 109 113 I 0.30844237588677 0.91666666666667 0.42992985359694 126.904 > 109 114 I 0.80844237588677 0.91666666666667 0.42992985359694 126.904 > 109 115 I 0.19155762411323 0.08333333333333 0.57007014640306 126.904 > 115 116 I 0.69155762411323 0.08333333333333 0.57007014640306 126.904 > 115 117 I 0.19155762411323 0.41666666666667 0.57007014640306 126.904 > 115 118 I 0.69155762411323 0.41666666666667 0.57007014640306 126.904 > 115 119 I 0.19155762411323 0.75000000000000 0.57007014640306 126.904 > 115 120 I 0.69155762411323 0.75000000000000 0.57007014640306 126.904 > 115 121 I 0.00375546702019 0.25000000000000 0.60307626848355 126.904 > 121 122 I 0.50375546702019 0.25000000000000 0.60307626848355 126.904 > 121 123 I 0.00375546702019 0.58333333333333 0.60307626848355 126.904 > 121 124 I 0.50375546702019 0.58333333333333 0.60307626848355 126.904 > 121 125 I 0.00375546702019 0.91666666666667 0.60307626848355 126.904 > 121 126 I 0.50375546702019 0.91666666666667 0.60307626848355 126.904 > 121 127 I 0.49624453297981 0.08333333333333 0.39692373151645 126.904 > 127 128 I 0.99624453297981 0.08333333333333 0.39692373151645 126.904 > 127 129 I 0.49624453297981 0.41666666666667 0.39692373151645 126.904 > 127 130 I 0.99624453297981 0.41666666666667 0.39692373151645 126.904 > 127 131 I 0.49624453297981 0.75000000000000 0.39692373151645 126.904 > 127 132 I 0.99624453297981 0.75000000000000 0.39692373151645 126.904 > 127 133 I 0.25375546702019 0.25000000000000 0.89692373151645 126.904 > 133 134 I 0.75375546702019 0.25000000000000 0.89692373151645 126.904 > 133 135 I 0.25375546702019 0.58333333333333 0.89692373151645 126.904 > 133 136 I 0.75375546702019 0.58333333333333 0.89692373151645 126.904 > 133 137 I 0.25375546702019 0.91666666666667 0.89692373151645 126.904 > 133 138 I 0.75375546702019 0.91666666666667 0.89692373151645 126.904 > 133 139 I 0.24624453297981 0.08333333333333 0.10307626848355 126.904 > 139 140 I 0.74624453297981 0.08333333333333 0.10307626848355 126.904 > 139 141 I 0.24624453297981 0.41666666666667 0.10307626848355 126.904 > 139 142 I 0.74624453297981 0.41666666666667 0.10307626848355 126.904 > 139 143 I 0.24624453297981 0.75000000000000 0.10307626848355 126.904 > 139 144 I 0.74624453297981 0.75000000000000 0.10307626848355 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6115725 0.0000000 0.0000000 0.0000000 3.9364751 0.0000000 0.0000000 0.0000000 3.6354399 -------------------------- Born effective charges -------------------------- 1 Rb 1.2060633 0.0000000 -0.1912907 0.0000000 1.3079117 0.0000000 -0.2528128 0.0000000 1.0645584 2 Rb 1.2060633 0.0000000 -0.1912907 0.0000000 1.3079117 0.0000000 -0.2528128 0.0000000 1.0645584 3 Rb 1.2060633 0.0000000 0.1912907 0.0000000 1.3079117 0.0000000 0.2528128 0.0000000 1.0645584 4 Rb 1.2060633 0.0000000 0.1912907 0.0000000 1.3079117 0.0000000 0.2528128 0.0000000 1.0645584 5 Rb 1.3439097 0.0000000 0.0834697 0.0000000 1.1093187 0.0000000 0.0292959 0.0000000 1.4711409 6 Rb 1.3439097 0.0000000 0.0834697 0.0000000 1.1093187 0.0000000 0.0292959 0.0000000 1.4711409 7 Rb 1.3439097 0.0000000 -0.0834697 0.0000000 1.1093187 0.0000000 -0.0292959 0.0000000 1.4711409 8 Rb 1.3439097 0.0000000 -0.0834697 0.0000000 1.1093187 0.0000000 -0.0292959 0.0000000 1.4711409 9 Ag 0.9045329 0.0000000 0.0476964 0.0000000 1.3288124 0.0000000 0.0764115 0.0000000 0.9530979 10 Ag 0.9045329 0.0000000 0.0476964 0.0000000 1.3288124 0.0000000 0.0764115 0.0000000 0.9530979 11 Ag 0.9045329 0.0000000 -0.0476964 0.0000000 1.3288124 0.0000000 -0.0764115 0.0000000 0.9530979 12 Ag 0.9045329 0.0000000 -0.0476964 0.0000000 1.3288124 0.0000000 -0.0764115 0.0000000 0.9530979 13 I -1.0533737 0.0000000 0.0015997 0.0000000 -0.9906408 0.0000000 0.0511860 0.0000000 -1.3928447 14 I -1.0533737 0.0000000 0.0015997 0.0000000 -0.9906408 0.0000000 0.0511860 0.0000000 -1.3928447 15 I -1.0533737 0.0000000 -0.0015997 0.0000000 -0.9906408 0.0000000 -0.0511860 0.0000000 -1.3928447 16 I -1.0533737 0.0000000 -0.0015997 0.0000000 -0.9906408 0.0000000 -0.0511860 0.0000000 -1.3928447 17 I -1.3411569 0.0000000 -0.0802454 0.0000000 -0.9781052 0.0000000 -0.1104162 0.0000000 -1.1666227 18 I -1.3411569 0.0000000 -0.0802454 0.0000000 -0.9781052 0.0000000 -0.1104162 0.0000000 -1.1666227 19 I -1.3411569 0.0000000 0.0802454 0.0000000 -0.9781052 0.0000000 0.1104162 0.0000000 -1.1666227 20 I -1.3411569 0.0000000 0.0802454 0.0000000 -0.9781052 0.0000000 0.1104162 0.0000000 -1.1666227 21 I -1.0599753 0.0000000 -0.1362778 0.0000000 -1.7772967 0.0000000 -0.0591754 0.0000000 -0.9293297 22 I -1.0599753 0.0000000 -0.1362778 0.0000000 -1.7772967 0.0000000 -0.0591754 0.0000000 -0.9293297 23 I -1.0599753 0.0000000 0.1362778 0.0000000 -1.7772967 0.0000000 0.0591754 0.0000000 -0.9293297 24 I -1.0599753 0.0000000 0.1362778 0.0000000 -1.7772967 0.0000000 0.0591754 0.0000000 -0.9293297 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 5 10 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 289, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.514 ( 0.000 0.000 0.000) 0.000 0.517 ( 0.000 0.000 0.000) 0.000 0.554 ( 0.000 0.000 0.000) 0.000 0.583 ( 0.000 0.000 0.000) 0.000 0.794 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.820 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.883 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 1.030 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 11.511 0.000 0.000) 11.511 0.257 ( 12.161 0.000 0.000) 12.161 0.379 ( 18.492 0.000 0.000) 18.492 0.530 ( 1.314 0.000 0.000) 1.314 0.547 ( 0.244 0.000 0.000) 0.244 0.589 ( 6.205 0.000 0.000) 6.205 0.647 ( 5.828 0.000 0.000) 5.828 0.785 ( -3.592 0.000 0.000) 3.592 0.797 ( 0.010 0.000 0.000) 0.010 0.801 ( 0.651 0.000 0.000) 0.651 0.821 ( -5.907 0.000 0.000) 5.907 0.840 ( 1.021 0.000 0.000) 1.021 0.896 ( 1.926 0.000 0.000) 1.926 0.926 ( 3.149 0.000 0.000) 3.149 0.966 ( 3.363 0.000 0.000) 3.363 0.996 ( -3.131 0.000 0.000) 3.131 0.996 ( 5.048 0.000 0.000) 5.048 1.062 ( 0.828 0.000 0.000) 0.828 1.113 ( 0.140 0.000 0.000) 0.140 1.123 ( -0.272 0.000 0.000) 0.272 1.161 ( -2.140 0.000 0.000) 2.140 1.164 ( 3.415 0.000 0.000) 3.415 1.185 ( 0.619 0.000 0.000) 0.619 1.222 ( -2.662 0.000 0.000) 2.662 1.258 ( 2.497 0.000 0.000) 2.497 1.342 ( 0.032 0.000 0.000) 0.032 1.387 ( 1.190 0.000 0.000) 1.190 1.429 ( -6.736 0.000 0.000) 6.736 1.433 ( -6.811 0.000 0.000) 6.811 1.533 ( 0.764 0.000 0.000) 0.764 1.652 ( -7.150 0.000 0.000) 7.150 1.721 ( -2.071 0.000 0.000) 2.071 1.729 ( -1.418 0.000 0.000) 1.418 1.774 ( -6.982 0.000 0.000) 6.982 1.859 ( -1.112 0.000 0.000) 1.112 1.915 ( -0.782 0.000 0.000) 0.782 1.970 ( 2.330 0.000 0.000) 2.330 1.987 ( 2.667 0.000 0.000) 2.667 1.990 ( 2.363 0.000 0.000) 2.363 2.040 ( -0.356 0.000 0.000) 0.356 2.048 ( -0.126 0.000 0.000) 0.126 2.077 ( -4.215 0.000 0.000) 4.215 2.087 ( -2.006 0.000 0.000) 2.006 2.181 ( -3.518 0.000 0.000) 3.518 2.193 ( 2.240 0.000 0.000) 2.240 2.220 ( 2.927 0.000 0.000) 2.927 2.312 ( 3.457 0.000 0.000) 3.457 2.381 ( 5.117 0.000 0.000) 5.117 2.391 ( -1.192 0.000 0.000) 1.192 2.398 ( -2.027 0.000 0.000) 2.027 2.406 ( -1.615 0.000 0.000) 1.615 2.432 ( -2.393 0.000 0.000) 2.393 2.466 ( -2.031 0.000 0.000) 2.031 2.527 ( 1.883 0.000 0.000) 1.883 2.563 ( 0.946 0.000 0.000) 0.946 2.619 ( 1.936 0.000 0.000) 1.936 2.621 ( -0.681 0.000 0.000) 0.681 2.695 ( 1.084 0.000 0.000) 1.084 2.705 ( 6.410 0.000 0.000) 6.410 2.986 ( -2.356 0.000 0.000) 2.356 3.082 ( 0.020 0.000 0.000) 0.020 3.086 ( -0.058 0.000 0.000) 0.058 3.104 ( -0.001 0.000 0.000) 0.001 3.106 ( -0.056 0.000 0.000) 0.056 3.306 ( 0.331 0.000 0.000) 0.331 3.316 ( 0.604 0.000 0.000) 0.604 3.328 ( 1.137 0.000 0.000) 1.137 3.413 ( -1.408 0.000 0.000) 1.408 3.461 ( 0.705 0.000 0.000) 0.705 3.505 ( -1.065 0.000 0.000) 1.065 3.561 ( 1.447 0.000 0.000) 1.447 3.662 ( -1.730 0.000 0.000) 1.730 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 10.981 0.000 0.000) 10.981 0.457 ( 7.586 0.000 0.000) 7.586 0.541 ( -1.128 0.000 0.000) 1.128 0.587 ( 3.778 0.000 0.000) 3.778 0.641 ( -6.698 0.000 0.000) 6.698 0.682 ( -3.551 0.000 0.000) 3.551 0.713 ( 9.965 0.000 0.000) 9.965 0.744 ( 6.058 0.000 0.000) 6.058 0.764 ( 4.235 0.000 0.000) 4.235 0.795 ( -0.345 0.000 0.000) 0.345 0.826 ( -2.924 0.000 0.000) 2.924 0.826 ( 2.875 0.000 0.000) 2.875 0.916 ( -4.802 0.000 0.000) 4.802 0.921 ( -5.453 0.000 0.000) 5.453 0.977 ( 5.223 0.000 0.000) 5.223 1.049 ( 4.237 0.000 0.000) 4.237 1.060 ( -2.535 0.000 0.000) 2.535 1.104 ( -1.344 0.000 0.000) 1.344 1.120 ( 5.026 0.000 0.000) 5.026 1.143 ( 0.936 0.000 0.000) 0.936 1.148 ( 3.644 0.000 0.000) 3.644 1.183 ( -0.142 0.000 0.000) 0.142 1.191 ( -0.031 0.000 0.000) 0.031 1.209 ( 2.196 0.000 0.000) 2.196 1.273 ( -8.177 0.000 0.000) 8.177 1.293 ( -6.386 0.000 0.000) 6.386 1.327 ( 3.513 0.000 0.000) 3.513 1.358 ( 3.145 0.000 0.000) 3.145 1.407 ( -0.003 0.000 0.000) 0.003 1.461 ( -9.955 0.000 0.000) 9.955 1.548 ( 0.708 0.000 0.000) 0.708 1.609 ( -6.662 0.000 0.000) 6.662 1.720 ( 0.868 0.000 0.000) 0.868 1.730 ( 0.309 0.000 0.000) 0.309 1.836 ( -0.589 0.000 0.000) 0.589 1.871 ( -3.641 0.000 0.000) 3.641 2.013 ( 1.770 0.000 0.000) 1.770 2.019 ( -0.641 0.000 0.000) 0.641 2.022 ( 0.938 0.000 0.000) 0.938 2.033 ( -0.437 0.000 0.000) 0.437 2.036 ( -0.841 0.000 0.000) 0.841 2.040 ( -0.792 0.000 0.000) 0.792 2.060 ( 2.304 0.000 0.000) 2.304 2.118 ( -2.843 0.000 0.000) 2.843 2.261 ( 4.236 0.000 0.000) 4.236 2.289 ( 3.793 0.000 0.000) 3.793 2.342 ( -3.638 0.000 0.000) 3.638 2.358 ( 1.390 0.000 0.000) 1.390 2.359 ( -3.122 0.000 0.000) 3.122 2.381 ( -0.464 0.000 0.000) 0.464 2.394 ( -0.505 0.000 0.000) 0.505 2.421 ( -2.222 0.000 0.000) 2.222 2.481 ( 4.547 0.000 0.000) 4.547 2.550 ( -2.318 0.000 0.000) 2.318 2.576 ( 2.545 0.000 0.000) 2.545 2.609 ( -0.832 0.000 0.000) 0.832 2.663 ( 2.321 0.000 0.000) 2.321 2.698 ( -0.930 0.000 0.000) 0.930 2.829 ( 5.718 0.000 0.000) 5.718 2.924 ( -3.938 0.000 0.000) 3.938 3.083 ( 0.054 0.000 0.000) 0.054 3.084 ( -0.077 0.000 0.000) 0.077 3.104 ( 0.018 0.000 0.000) 0.018 3.105 ( -0.054 0.000 0.000) 0.054 3.316 ( 0.598 0.000 0.000) 0.598 3.323 ( -0.006 0.000 0.000) 0.006 3.354 ( 1.408 0.000 0.000) 1.408 3.383 ( -1.537 0.000 0.000) 1.537 3.474 ( 0.631 0.000 0.000) 0.631 3.487 ( -0.753 0.000 0.000) 0.753 3.590 ( 1.535 0.000 0.000) 1.535 3.624 ( -1.930 0.000 0.000) 1.930 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 0.000 10.830 0.000) 10.830 0.274 ( 0.000 12.988 0.000) 12.988 0.419 ( 0.000 18.167 0.000) 18.167 0.546 ( 0.000 3.160 0.000) 3.160 0.564 ( 0.000 1.216 0.000) 1.216 0.622 ( 0.000 9.272 0.000) 9.272 0.652 ( 0.000 6.128 0.000) 6.128 0.836 ( 0.000 0.091 0.000) 0.091 0.839 ( 0.000 0.962 0.000) 0.962 0.868 ( 0.000 5.231 0.000) 5.231 0.875 ( 0.000 0.716 0.000) 0.716 0.876 ( 0.000 6.157 0.000) 6.157 0.919 ( 0.000 3.636 0.000) 3.636 0.924 ( 0.000 9.560 0.000) 9.560 0.981 ( 0.000 1.293 0.000) 1.293 1.001 ( 0.000 2.149 0.000) 2.149 1.037 ( 0.000 0.748 0.000) 0.748 1.055 ( 0.000 -0.018 0.000) 0.018 1.123 ( 0.000 -2.251 0.000) 2.251 1.141 ( 0.000 2.967 0.000) 2.967 1.146 ( 0.000 2.728 0.000) 2.728 1.195 ( 0.000 6.253 0.000) 6.253 1.212 ( 0.000 2.396 0.000) 2.396 1.247 ( 0.000 -0.193 0.000) 0.193 1.256 ( 0.000 1.347 0.000) 1.347 1.369 ( 0.000 -0.202 0.000) 0.202 1.370 ( 0.000 2.876 0.000) 2.876 1.457 ( 0.000 -4.123 0.000) 4.123 1.476 ( 0.000 -2.871 0.000) 2.871 1.527 ( 0.000 0.404 0.000) 0.404 1.689 ( 0.000 -6.817 0.000) 6.817 1.696 ( 0.000 -1.040 0.000) 1.040 1.726 ( 0.000 0.009 0.000) 0.009 1.763 ( 0.000 -6.882 0.000) 6.882 1.850 ( 0.000 0.733 0.000) 0.733 1.862 ( 0.000 -1.045 0.000) 1.045 1.900 ( 0.000 -3.871 0.000) 3.871 1.911 ( 0.000 -3.536 0.000) 3.536 2.048 ( 0.000 6.466 0.000) 6.466 2.084 ( 0.000 -4.117 0.000) 4.117 2.091 ( 0.000 6.157 0.000) 6.157 2.100 ( 0.000 3.850 0.000) 3.850 2.142 ( 0.000 4.448 0.000) 4.448 2.220 ( 0.000 -0.011 0.000) 0.011 2.238 ( 0.000 4.114 0.000) 4.114 2.250 ( 0.000 0.998 0.000) 0.998 2.253 ( 0.000 3.176 0.000) 3.176 2.287 ( 0.000 -1.501 0.000) 1.501 2.404 ( 0.000 -1.862 0.000) 1.862 2.405 ( 0.000 -0.478 0.000) 0.478 2.441 ( 0.000 -2.514 0.000) 2.514 2.464 ( 0.000 0.162 0.000) 0.162 2.479 ( 0.000 -1.150 0.000) 1.150 2.498 ( 0.000 -0.608 0.000) 0.608 2.543 ( 0.000 0.144 0.000) 0.144 2.581 ( 0.000 -3.143 0.000) 3.143 2.601 ( 0.000 0.228 0.000) 0.228 2.613 ( 0.000 -0.291 0.000) 0.291 2.750 ( 0.000 2.523 0.000) 2.523 2.793 ( 0.000 -2.298 0.000) 2.298 3.125 ( 0.000 1.762 0.000) 1.762 3.127 ( 0.000 3.343 0.000) 3.343 3.147 ( 0.000 3.181 0.000) 3.181 3.299 ( 0.000 -0.414 0.000) 0.414 3.305 ( 0.000 -0.330 0.000) 0.330 3.308 ( 0.000 -0.625 0.000) 0.625 3.380 ( 0.000 -0.775 0.000) 0.775 3.418 ( 0.000 -1.151 0.000) 1.151 3.438 ( 0.000 -1.071 0.000) 1.071 3.467 ( 0.000 -1.199 0.000) 1.199 3.510 ( 0.000 -1.354 0.000) 1.354 3.651 ( 0.000 -2.642 0.000) 2.642 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 4.403 7.109 0.000) 8.362 0.298 ( 6.617 6.758 0.000) 9.458 0.562 ( 2.192 3.606 0.000) 4.220 0.571 ( 0.272 3.185 0.000) 3.197 0.589 ( 10.175 10.418 0.000) 14.562 0.612 ( 3.629 3.979 0.000) 5.385 0.763 ( 5.449 7.485 0.000) 9.258 0.792 ( -4.993 0.550 0.000) 5.023 0.825 ( -1.818 2.320 0.000) 2.947 0.839 ( -1.571 0.697 0.000) 1.719 0.849 ( -2.483 1.629 0.000) 2.970 0.889 ( 0.166 3.513 0.000) 3.517 0.901 ( -1.687 0.917 0.000) 1.920 0.948 ( 3.138 7.784 0.000) 8.393 0.999 ( 1.086 4.137 0.000) 4.277 1.013 ( -0.276 0.734 0.000) 0.785 1.056 ( 5.737 2.825 0.000) 6.395 1.098 ( 2.260 2.363 0.000) 3.270 1.106 ( -0.128 -0.030 0.000) 0.131 1.139 ( -0.130 2.389 0.000) 2.393 1.174 ( 1.643 1.041 0.000) 1.945 1.196 ( -1.621 2.849 0.000) 3.278 1.216 ( 0.873 2.698 0.000) 2.836 1.228 ( -1.984 1.277 0.000) 2.360 1.292 ( 3.795 2.848 0.000) 4.745 1.342 ( -4.998 -4.374 0.000) 6.641 1.380 ( 1.137 3.771 0.000) 3.939 1.386 ( -6.642 -3.138 0.000) 7.346 1.400 ( -1.490 -1.113 0.000) 1.860 1.534 ( 0.735 0.408 0.000) 0.841 1.665 ( -2.607 0.339 0.000) 2.629 1.722 ( -0.506 -0.121 0.000) 0.520 1.726 ( 0.054 -0.067 0.000) 0.086 1.768 ( -1.877 -2.601 0.000) 3.208 1.842 ( -1.451 -1.442 0.000) 2.046 1.851 ( 1.118 -2.308 0.000) 2.564 1.916 ( 2.163 -4.079 0.000) 4.617 1.963 ( 2.053 -4.386 0.000) 4.842 2.020 ( -2.996 2.031 0.000) 3.620 2.049 ( -1.740 4.564 0.000) 4.884 2.091 ( -0.861 1.686 0.000) 1.893 2.109 ( 0.404 3.541 0.000) 3.564 2.125 ( -0.961 4.477 0.000) 4.579 2.157 ( -3.061 -0.774 0.000) 3.157 2.220 ( 1.218 2.153 0.000) 2.474 2.236 ( 1.401 -0.147 0.000) 1.409 2.324 ( 2.701 0.928 0.000) 2.856 2.373 ( -2.052 -1.988 0.000) 2.857 2.374 ( 4.999 0.526 0.000) 5.026 2.393 ( -1.195 -0.104 0.000) 1.199 2.454 ( -0.109 0.996 0.000) 1.002 2.458 ( -0.890 1.088 0.000) 1.405 2.464 ( -1.266 -0.075 0.000) 1.268 2.518 ( 1.973 -0.535 0.000) 2.044 2.544 ( -1.272 -2.275 0.000) 2.607 2.578 ( 0.872 -2.763 0.000) 2.897 2.617 ( 1.605 0.153 0.000) 1.612 2.674 ( 4.922 -2.460 0.000) 5.503 2.711 ( -1.880 2.189 0.000) 2.885 2.829 ( 1.357 -6.091 0.000) 6.241 3.124 ( -0.057 2.609 0.000) 2.610 3.128 ( 0.112 2.516 0.000) 2.518 3.144 ( -0.263 3.018 0.000) 3.030 3.249 ( -6.489 4.399 0.000) 7.839 3.301 ( 0.206 -0.444 0.000) 0.490 3.310 ( 0.395 -0.553 0.000) 0.680 3.324 ( 0.731 -0.072 0.000) 0.735 3.402 ( -1.261 -0.948 0.000) 1.578 3.449 ( 0.699 -1.131 0.000) 1.329 3.481 ( -0.298 -1.937 0.000) 1.960 3.537 ( 1.834 -1.836 0.000) 2.595 3.634 ( -1.524 -2.438 0.000) 2.875 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 11.777 -1.816 0.000) 11.916 0.457 ( 8.716 2.895 0.000) 9.184 0.607 ( -2.338 0.267 0.000) 2.353 0.625 ( -1.497 3.138 0.000) 3.477 0.628 ( -0.469 4.179 0.000) 4.206 0.673 ( 0.198 -2.319 0.000) 2.327 0.715 ( -1.247 2.992 0.000) 3.242 0.773 ( -0.112 -3.325 0.000) 3.327 0.793 ( -4.459 -1.323 0.000) 4.651 0.805 ( -0.061 6.306 0.000) 6.307 0.853 ( 2.795 4.898 0.000) 5.639 0.880 ( -0.799 3.600 0.000) 3.687 0.905 ( 3.771 3.891 0.000) 5.419 0.995 ( -2.748 1.948 0.000) 3.368 1.018 ( 2.928 0.959 0.000) 3.081 1.063 ( 4.694 4.640 0.000) 6.600 1.083 ( -3.463 -1.078 0.000) 3.627 1.112 ( 2.565 -0.244 0.000) 2.577 1.148 ( -2.721 -1.012 0.000) 2.903 1.156 ( -1.232 5.595 0.000) 5.729 1.175 ( 3.206 3.362 0.000) 4.646 1.189 ( -0.125 3.951 0.000) 3.953 1.196 ( 0.700 1.545 0.000) 1.696 1.232 ( 1.155 1.201 0.000) 1.666 1.238 ( -3.791 -1.481 0.000) 4.070 1.269 ( -3.979 -0.643 0.000) 4.030 1.379 ( 4.110 2.464 0.000) 4.792 1.409 ( 0.728 -0.278 0.000) 0.779 1.431 ( 4.617 6.790 0.000) 8.211 1.560 ( -7.353 6.192 0.000) 9.613 1.561 ( 2.710 2.048 0.000) 3.397 1.666 ( -6.897 4.345 0.000) 8.152 1.717 ( 0.160 -0.209 0.000) 0.263 1.720 ( -0.168 -0.600 0.000) 0.623 1.824 ( 0.287 -0.728 0.000) 0.782 1.858 ( -1.762 -1.321 0.000) 2.202 1.960 ( -1.143 -1.566 0.000) 1.939 1.961 ( 0.873 -3.355 0.000) 3.467 1.978 ( 1.131 -3.322 0.000) 3.509 2.022 ( -2.437 -1.000 0.000) 2.634 2.079 ( 1.128 3.341 0.000) 3.526 2.100 ( -0.848 3.724 0.000) 3.819 2.127 ( 0.541 3.844 0.000) 3.882 2.136 ( -0.355 2.271 0.000) 2.299 2.269 ( 3.325 -0.164 0.000) 3.329 2.304 ( 4.887 0.695 0.000) 4.936 2.328 ( -2.484 -1.791 0.000) 3.062 2.362 ( 1.665 0.750 0.000) 1.826 2.381 ( -0.448 0.309 0.000) 0.544 2.406 ( -4.054 2.998 0.000) 5.042 2.418 ( -1.028 -0.856 0.000) 1.338 2.420 ( -2.326 1.748 0.000) 2.910 2.472 ( 2.762 0.130 0.000) 2.765 2.516 ( -1.549 -3.297 0.000) 3.642 2.564 ( 2.214 -0.943 0.000) 2.406 2.590 ( -0.235 -1.724 0.000) 1.740 2.652 ( 1.763 -0.341 0.000) 1.795 2.682 ( -1.340 -0.014 0.000) 1.340 2.770 ( 4.236 -4.933 0.000) 6.502 2.828 ( -1.514 -6.738 0.000) 6.906 3.128 ( 0.687 3.169 0.000) 3.242 3.132 ( 0.254 2.418 0.000) 2.431 3.138 ( -0.359 2.680 0.000) 2.704 3.160 ( -2.779 4.283 0.000) 5.105 3.308 ( 0.435 -0.723 0.000) 0.844 3.314 ( -0.068 -0.844 0.000) 0.847 3.346 ( 1.348 -0.595 0.000) 1.473 3.374 ( -1.467 -0.723 0.000) 1.635 3.461 ( 0.575 -1.167 0.000) 1.301 3.472 ( -0.495 -1.387 0.000) 1.472 3.569 ( 1.505 -1.889 0.000) 2.415 3.600 ( -1.758 -2.095 0.000) 2.735 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 0.000 9.200 0.000) 9.200 0.528 ( 0.000 11.407 0.000) 11.407 0.612 ( 0.000 3.408 0.000) 3.408 0.633 ( 0.000 4.769 0.000) 4.769 0.697 ( 0.000 8.884 0.000) 8.884 0.806 ( 0.000 7.543 0.000) 7.543 0.813 ( 0.000 6.112 0.000) 6.112 0.876 ( 0.000 2.741 0.000) 2.741 0.896 ( 0.000 3.574 0.000) 3.574 0.965 ( 0.000 2.757 0.000) 2.757 0.976 ( 0.000 2.621 0.000) 2.621 0.989 ( 0.000 12.716 0.000) 12.716 0.991 ( 0.000 2.887 0.000) 2.887 1.006 ( 0.000 2.300 0.000) 2.300 1.018 ( 0.000 3.478 0.000) 3.478 1.041 ( 0.000 -1.470 0.000) 1.470 1.076 ( 0.000 3.503 0.000) 3.503 1.107 ( 0.000 2.822 0.000) 2.822 1.186 ( 0.000 0.037 0.000) 0.037 1.189 ( 0.000 6.841 0.000) 6.841 1.205 ( 0.000 3.527 0.000) 3.527 1.225 ( 0.000 -3.267 0.000) 3.267 1.266 ( 0.000 1.359 0.000) 1.359 1.307 ( 0.000 3.656 0.000) 3.656 1.307 ( 0.000 7.175 0.000) 7.175 1.371 ( 0.000 -2.886 0.000) 2.886 1.405 ( 0.000 -1.169 0.000) 1.169 1.423 ( 0.000 4.464 0.000) 4.464 1.443 ( 0.000 3.524 0.000) 3.524 1.553 ( 0.000 1.809 0.000) 1.809 1.556 ( 0.000 -8.498 0.000) 8.498 1.560 ( 0.000 -4.907 0.000) 4.907 1.725 ( 0.000 -0.236 0.000) 0.236 1.747 ( 0.000 1.201 0.000) 1.201 1.787 ( 0.000 -4.516 0.000) 4.516 1.858 ( 0.000 -0.180 0.000) 0.180 1.866 ( 0.000 -0.521 0.000) 0.521 1.877 ( 0.000 0.728 0.000) 0.728 1.982 ( 0.000 -5.496 0.000) 5.496 2.086 ( 0.000 -5.132 0.000) 5.132 2.188 ( 0.000 4.374 0.000) 4.374 2.204 ( 0.000 4.948 0.000) 4.948 2.210 ( 0.000 4.206 0.000) 4.206 2.234 ( 0.000 3.979 0.000) 3.979 2.288 ( 0.000 1.574 0.000) 1.574 2.297 ( 0.000 1.010 0.000) 1.010 2.326 ( 0.000 3.128 0.000) 3.128 2.336 ( 0.000 3.822 0.000) 3.822 2.342 ( 0.000 -3.959 0.000) 3.959 2.365 ( 0.000 -4.100 0.000) 4.100 2.387 ( 0.000 -1.896 0.000) 1.896 2.445 ( 0.000 -2.016 0.000) 2.016 2.462 ( 0.000 0.398 0.000) 0.398 2.490 ( 0.000 0.317 0.000) 0.317 2.536 ( 0.000 -0.680 0.000) 0.680 2.554 ( 0.000 0.933 0.000) 0.933 2.628 ( 0.000 2.593 0.000) 2.593 2.633 ( 0.000 2.723 0.000) 2.723 2.744 ( 0.000 -1.928 0.000) 1.928 2.788 ( 0.000 1.035 0.000) 1.035 3.160 ( 0.000 1.204 0.000) 1.204 3.182 ( 0.000 1.486 0.000) 1.486 3.208 ( 0.000 2.274 0.000) 2.274 3.288 ( 0.000 -0.673 0.000) 0.673 3.291 ( 0.000 -0.951 0.000) 0.951 3.295 ( 0.000 -0.599 0.000) 0.599 3.365 ( 0.000 -0.617 0.000) 0.617 3.387 ( 0.000 -1.747 0.000) 1.747 3.413 ( 0.000 -1.175 0.000) 1.175 3.429 ( 0.000 -2.431 0.000) 2.431 3.473 ( 0.000 -2.130 0.000) 2.130 3.586 ( 0.000 -3.360 0.000) 3.360 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -3.998 12.130 0.000) 12.772 0.466 ( 2.995 8.503 0.000) 9.015 0.630 ( 1.805 1.265 0.000) 2.204 0.674 ( -3.553 5.840 0.000) 6.836 0.691 ( 4.965 4.738 0.000) 6.863 0.776 ( -0.114 7.303 0.000) 7.304 0.842 ( -1.417 4.499 0.000) 4.716 0.857 ( -5.216 0.865 0.000) 5.287 0.871 ( -6.868 2.289 0.000) 7.239 0.878 ( -0.046 4.669 0.000) 4.670 0.913 ( -0.800 5.098 0.000) 5.160 0.953 ( -0.954 1.752 0.000) 1.994 0.991 ( 0.999 -0.133 0.000) 1.008 1.026 ( 1.072 7.585 0.000) 7.660 1.041 ( 1.151 2.008 0.000) 2.314 1.078 ( 0.445 1.435 0.000) 1.502 1.121 ( -2.404 -0.602 0.000) 2.478 1.142 ( 3.343 4.323 0.000) 5.465 1.153 ( -0.592 0.010 0.000) 0.592 1.187 ( 1.849 5.142 0.000) 5.464 1.217 ( -0.425 -2.993 0.000) 3.023 1.231 ( -0.290 1.764 0.000) 1.788 1.272 ( 0.541 2.652 0.000) 2.707 1.313 ( 2.571 11.468 0.000) 11.753 1.319 ( -2.259 1.651 0.000) 2.798 1.339 ( -4.266 -0.960 0.000) 4.373 1.356 ( 3.215 2.531 0.000) 4.091 1.428 ( 0.269 5.361 0.000) 5.368 1.470 ( 3.059 4.007 0.000) 5.041 1.566 ( 1.616 2.312 0.000) 2.821 1.636 ( 4.532 -5.067 0.000) 6.798 1.647 ( 5.427 -4.732 0.000) 7.200 1.723 ( -0.039 0.026 0.000) 0.047 1.734 ( -1.169 -0.112 0.000) 1.174 1.804 ( 0.623 -2.485 0.000) 2.562 1.821 ( -1.823 -1.407 0.000) 2.303 1.860 ( 1.419 -0.262 0.000) 1.443 1.912 ( 1.889 -0.550 0.000) 1.967 2.013 ( 1.230 -2.751 0.000) 3.013 2.078 ( -1.371 -3.673 0.000) 3.920 2.158 ( -3.250 5.962 0.000) 6.791 2.195 ( 0.364 4.441 0.000) 4.456 2.203 ( -1.924 4.661 0.000) 5.042 2.207 ( -1.758 2.745 0.000) 3.260 2.246 ( -1.313 1.924 0.000) 2.330 2.271 ( -0.009 2.497 0.000) 2.497 2.312 ( -2.267 -3.745 0.000) 4.377 2.337 ( 1.574 -0.069 0.000) 1.576 2.378 ( -0.052 -1.870 0.000) 1.871 2.391 ( 1.569 0.236 0.000) 1.587 2.400 ( 2.013 -4.067 0.000) 4.538 2.470 ( 0.884 1.126 0.000) 1.432 2.476 ( 1.549 -0.384 0.000) 1.596 2.511 ( -2.247 0.108 0.000) 2.249 2.516 ( 1.920 0.177 0.000) 1.928 2.545 ( -0.796 -1.181 0.000) 1.424 2.640 ( 1.119 2.026 0.000) 2.314 2.649 ( 1.560 1.609 0.000) 2.241 2.726 ( -1.564 -1.460 0.000) 2.139 2.767 ( -1.901 0.799 0.000) 2.062 3.162 ( 0.250 1.253 0.000) 1.278 3.181 ( 0.047 1.604 0.000) 1.605 3.202 ( -0.540 2.182 0.000) 2.248 3.273 ( -2.342 -0.604 0.000) 2.419 3.288 ( -0.000 -0.788 0.000) 0.788 3.295 ( -0.059 -0.854 0.000) 0.856 3.332 ( -1.171 0.366 0.000) 1.227 3.377 ( -0.874 -1.390 0.000) 1.642 3.420 ( 0.559 -1.445 0.000) 1.549 3.436 ( 0.174 -2.411 0.000) 2.417 3.493 ( 1.530 -2.348 0.000) 2.802 3.574 ( -1.115 -3.132 0.000) 3.325 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 4.103 5.584 0.000) 6.929 0.541 ( 2.350 3.168 0.000) 3.944 0.618 ( -3.850 0.751 0.000) 3.923 0.644 ( 0.720 1.076 0.000) 1.295 0.700 ( -4.901 6.629 0.000) 8.244 0.728 ( -2.931 4.312 0.000) 5.214 0.770 ( -2.221 0.871 0.000) 2.386 0.806 ( -2.964 5.085 0.000) 5.886 0.812 ( 5.427 3.732 0.000) 6.586 0.887 ( -0.584 2.249 0.000) 2.323 0.939 ( 2.011 2.178 0.000) 2.964 0.953 ( 0.088 3.442 0.000) 3.443 1.008 ( 0.177 6.441 0.000) 6.443 1.046 ( -1.424 2.528 0.000) 2.901 1.051 ( 2.167 0.692 0.000) 2.275 1.071 ( -0.034 2.728 0.000) 2.728 1.075 ( -1.127 -0.643 0.000) 1.298 1.101 ( -3.245 0.171 0.000) 3.249 1.185 ( 1.368 -0.152 0.000) 1.376 1.208 ( 1.237 1.649 0.000) 2.061 1.215 ( -1.103 0.037 0.000) 1.104 1.248 ( -2.425 0.070 0.000) 2.426 1.262 ( 2.341 3.194 0.000) 3.961 1.291 ( -1.058 2.504 0.000) 2.718 1.316 ( 1.209 5.084 0.000) 5.225 1.335 ( -0.323 7.160 0.000) 7.167 1.419 ( 1.891 3.319 0.000) 3.820 1.432 ( 0.049 4.453 0.000) 4.453 1.562 ( 5.618 5.317 0.000) 7.735 1.627 ( 4.013 1.999 0.000) 4.484 1.649 ( -2.457 2.543 0.000) 3.536 1.685 ( -2.000 -2.315 0.000) 3.059 1.723 ( 0.240 1.265 0.000) 1.288 1.732 ( 0.553 -0.324 0.000) 0.641 1.817 ( 1.227 -0.016 0.000) 1.227 1.825 ( 0.959 -1.571 0.000) 1.841 1.919 ( 3.937 -0.796 0.000) 4.016 1.936 ( 0.891 0.702 0.000) 1.135 1.980 ( -3.643 3.193 0.000) 4.844 2.008 ( -4.811 -0.118 0.000) 4.812 2.140 ( 1.049 2.224 0.000) 2.459 2.171 ( -1.629 2.034 0.000) 2.606 2.187 ( 0.960 1.417 0.000) 1.711 2.202 ( -0.208 3.199 0.000) 3.205 2.246 ( 0.670 -0.159 0.000) 0.688 2.271 ( -1.810 -3.216 0.000) 3.691 2.312 ( 3.686 0.139 0.000) 3.688 2.376 ( 2.647 -0.299 0.000) 2.664 2.377 ( -0.570 -1.581 0.000) 1.681 2.400 ( -0.000 -0.236 0.000) 0.236 2.401 ( -2.406 -3.583 0.000) 4.316 2.453 ( -3.598 1.912 0.000) 4.074 2.480 ( 0.163 1.580 0.000) 1.588 2.485 ( 0.260 1.073 0.000) 1.104 2.546 ( 0.903 -1.488 0.000) 1.741 2.547 ( 0.690 -3.736 0.000) 3.799 2.666 ( 1.442 1.204 0.000) 1.879 2.687 ( 2.063 -0.406 0.000) 2.102 2.695 ( -1.496 -0.125 0.000) 1.501 2.726 ( -2.009 -0.229 0.000) 2.022 3.172 ( 0.828 1.405 0.000) 1.630 3.187 ( 0.645 1.749 0.000) 1.864 3.189 ( -0.776 1.870 0.000) 2.025 3.217 ( -2.499 1.166 0.000) 2.758 3.289 ( 0.115 -1.069 0.000) 1.075 3.292 ( -0.199 -1.161 0.000) 1.178 3.335 ( 0.891 -0.483 0.000) 1.013 3.356 ( -1.176 -0.958 0.000) 1.517 3.431 ( 0.423 -1.714 0.000) 1.766 3.436 ( -0.116 -2.000 0.000) 2.003 3.521 ( 1.351 -2.513 0.000) 2.853 3.548 ( -1.406 -2.738 0.000) 3.078 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 7.132 0.000) 7.132 0.696 ( 0.000 4.167 0.000) 4.167 0.725 ( 0.000 3.658 0.000) 3.658 0.740 ( 0.000 8.819 0.000) 8.819 0.807 ( 0.000 2.344 0.000) 2.344 0.897 ( 0.000 1.548 0.000) 1.548 0.917 ( 0.000 -0.033 0.000) 0.033 0.918 ( 0.000 4.839 0.000) 4.839 0.990 ( 0.000 5.564 0.000) 5.564 1.000 ( 0.000 -2.298 0.000) 2.298 1.002 ( 0.000 0.221 0.000) 0.221 1.011 ( 0.000 0.326 0.000) 0.326 1.020 ( 0.000 -0.348 0.000) 0.348 1.070 ( 0.000 5.444 0.000) 5.444 1.076 ( 0.000 1.689 0.000) 1.689 1.098 ( 0.000 -6.369 0.000) 6.369 1.181 ( 0.000 5.307 0.000) 5.307 1.187 ( 0.000 3.179 0.000) 3.179 1.197 ( 0.000 2.083 0.000) 2.083 1.236 ( 0.000 5.209 0.000) 5.209 1.266 ( 0.000 1.497 0.000) 1.497 1.279 ( 0.000 5.749 0.000) 5.749 1.335 ( 0.000 -2.489 0.000) 2.489 1.339 ( 0.000 10.081 0.000) 10.081 1.354 ( 0.000 -3.348 0.000) 3.348 1.374 ( 0.000 6.028 0.000) 6.028 1.393 ( 0.000 -5.599 0.000) 5.599 1.468 ( 0.000 1.360 0.000) 1.360 1.494 ( 0.000 -2.437 0.000) 2.437 1.556 ( 0.000 -1.856 0.000) 1.856 1.565 ( 0.000 5.116 0.000) 5.116 1.568 ( 0.000 11.584 0.000) 11.584 1.716 ( 0.000 -0.555 0.000) 0.555 1.727 ( 0.000 -1.006 0.000) 1.006 1.755 ( 0.000 -0.977 0.000) 0.977 1.837 ( 0.000 -2.085 0.000) 2.085 1.877 ( 0.000 -3.741 0.000) 3.741 1.883 ( 0.000 1.670 0.000) 1.670 1.911 ( 0.000 2.240 0.000) 2.240 1.979 ( 0.000 -4.169 0.000) 4.169 2.215 ( 0.000 -5.243 0.000) 5.243 2.221 ( 0.000 -6.141 0.000) 6.141 2.262 ( 0.000 1.058 0.000) 1.058 2.267 ( 0.000 -0.463 0.000) 0.463 2.299 ( 0.000 2.980 0.000) 2.980 2.306 ( 0.000 2.415 0.000) 2.415 2.327 ( 0.000 -0.499 0.000) 0.499 2.347 ( 0.000 3.382 0.000) 3.382 2.359 ( 0.000 1.592 0.000) 1.592 2.377 ( 0.000 1.819 0.000) 1.819 2.394 ( 0.000 -2.358 0.000) 2.358 2.397 ( 0.000 2.175 0.000) 2.175 2.511 ( 0.000 3.558 0.000) 3.558 2.522 ( 0.000 2.529 0.000) 2.529 2.547 ( 0.000 0.952 0.000) 0.952 2.560 ( 0.000 -1.115 0.000) 1.115 2.709 ( 0.000 5.146 0.000) 5.146 2.726 ( 0.000 5.928 0.000) 5.928 2.743 ( 0.000 2.558 0.000) 2.558 2.802 ( 0.000 0.913 0.000) 0.913 3.168 ( 0.000 -0.384 0.000) 0.384 3.188 ( 0.000 -0.598 0.000) 0.598 3.232 ( 0.000 -0.186 0.000) 0.186 3.269 ( 0.000 -1.321 0.000) 1.321 3.272 ( 0.000 -0.600 0.000) 0.600 3.275 ( 0.000 -1.523 0.000) 1.523 3.343 ( 0.000 -2.700 0.000) 2.700 3.354 ( 0.000 -0.514 0.000) 0.514 3.370 ( 0.000 -3.129 0.000) 3.129 3.397 ( 0.000 -0.337 0.000) 0.337 3.425 ( 0.000 -2.328 0.000) 2.328 3.519 ( 0.000 -3.083 0.000) 3.083 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 1.298 6.862 0.000) 6.983 0.653 ( -1.247 2.147 0.000) 2.483 0.682 ( -4.267 8.486 0.000) 9.498 0.769 ( -3.331 3.754 0.000) 5.019 0.774 ( 1.483 1.637 0.000) 2.209 0.865 ( -2.417 1.413 0.000) 2.800 0.886 ( -1.084 2.704 0.000) 2.913 0.923 ( -5.540 1.757 0.000) 5.812 0.941 ( -0.530 4.047 0.000) 4.082 0.979 ( -2.102 3.754 0.000) 4.303 0.984 ( 0.922 0.759 0.000) 1.194 1.018 ( -2.636 4.818 0.000) 5.492 1.042 ( 4.165 4.843 0.000) 6.388 1.065 ( -1.321 -3.025 0.000) 3.301 1.071 ( 0.845 0.538 0.000) 1.002 1.103 ( 1.080 2.298 0.000) 2.540 1.160 ( -1.585 0.624 0.000) 1.704 1.170 ( -4.292 6.818 0.000) 8.056 1.191 ( 0.216 1.842 0.000) 1.855 1.224 ( 1.313 4.502 0.000) 4.690 1.260 ( 0.132 -0.284 0.000) 0.313 1.278 ( -0.725 -0.354 0.000) 0.806 1.319 ( -2.099 -0.886 0.000) 2.279 1.322 ( -2.552 6.880 0.000) 7.338 1.330 ( 1.848 -0.886 0.000) 2.050 1.427 ( 1.293 2.917 0.000) 3.191 1.480 ( 6.558 -7.411 0.000) 9.896 1.488 ( 1.455 3.444 0.000) 3.739 1.536 ( 0.928 0.521 0.000) 1.064 1.572 ( 2.871 1.505 0.000) 3.242 1.607 ( 5.456 0.217 0.000) 5.460 1.613 ( 3.578 8.430 0.000) 9.158 1.717 ( -2.642 -1.540 0.000) 3.058 1.726 ( 0.944 -0.087 0.000) 0.948 1.765 ( 3.045 -0.623 0.000) 3.108 1.801 ( -1.187 -0.146 0.000) 1.196 1.897 ( 1.381 2.700 0.000) 3.033 1.930 ( 2.056 1.821 0.000) 2.746 1.940 ( 2.575 -3.660 0.000) 4.475 1.988 ( 1.225 -4.573 0.000) 4.734 2.178 ( -2.486 -5.459 0.000) 5.998 2.208 ( -1.623 -5.254 0.000) 5.499 2.247 ( -2.243 1.421 0.000) 2.656 2.278 ( 0.300 1.667 0.000) 1.693 2.291 ( -0.113 2.882 0.000) 2.884 2.296 ( 0.089 4.009 0.000) 4.010 2.322 ( -3.087 2.306 0.000) 3.853 2.337 ( 0.275 -1.906 0.000) 1.926 2.355 ( -0.461 2.855 0.000) 2.892 2.372 ( 1.137 1.925 0.000) 2.235 2.393 ( -0.430 0.702 0.000) 0.824 2.418 ( 1.712 -3.618 0.000) 4.003 2.515 ( 0.348 2.796 0.000) 2.817 2.533 ( 0.531 1.657 0.000) 1.740 2.535 ( -1.065 1.191 0.000) 1.597 2.537 ( -2.057 -0.326 0.000) 2.082 2.711 ( 0.260 4.831 0.000) 4.838 2.731 ( 0.460 5.524 0.000) 5.543 2.739 ( -0.369 3.002 0.000) 3.025 2.790 ( -1.085 1.607 0.000) 1.939 3.170 ( 0.279 -0.400 0.000) 0.488 3.190 ( 0.257 -0.518 0.000) 0.579 3.225 ( -0.741 -0.272 0.000) 0.789 3.256 ( -1.564 -0.725 0.000) 1.724 3.268 ( -0.162 -1.278 0.000) 1.288 3.272 ( -0.280 -1.530 0.000) 1.555 3.327 ( -1.251 -0.945 0.000) 1.568 3.339 ( -0.370 -2.544 0.000) 2.570 3.383 ( 0.648 -2.336 0.000) 2.424 3.397 ( 0.020 -0.621 0.000) 0.621 3.443 ( 1.342 -2.413 0.000) 2.761 3.511 ( -0.756 -2.925 0.000) 3.021 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -1.339 4.693 0.000) 4.880 0.612 ( -2.232 7.958 0.000) 8.265 0.672 ( 0.837 3.177 0.000) 3.285 0.703 ( -2.724 4.408 0.000) 5.182 0.790 ( 2.832 3.485 0.000) 4.490 0.851 ( -1.548 4.985 0.000) 5.220 0.851 ( -1.822 5.557 0.000) 5.848 0.883 ( 2.170 3.688 0.000) 4.279 0.887 ( -3.757 1.657 0.000) 4.106 0.926 ( -2.574 4.260 0.000) 4.977 0.995 ( -0.176 2.614 0.000) 2.620 1.008 ( -1.115 1.723 0.000) 2.052 1.024 ( 1.524 -2.096 0.000) 2.592 1.076 ( -2.838 0.344 0.000) 2.859 1.107 ( 1.071 0.723 0.000) 1.293 1.111 ( 0.681 1.816 0.000) 1.940 1.141 ( 1.429 3.511 0.000) 3.791 1.172 ( -1.424 4.873 0.000) 5.077 1.184 ( 3.660 2.514 0.000) 4.441 1.242 ( -1.306 1.959 0.000) 2.354 1.248 ( -0.339 1.791 0.000) 1.823 1.260 ( -0.806 2.662 0.000) 2.781 1.276 ( -0.908 1.219 0.000) 1.520 1.285 ( -1.349 -0.831 0.000) 1.584 1.379 ( 2.401 1.543 0.000) 2.854 1.418 ( -1.496 2.235 0.000) 2.689 1.502 ( 0.482 0.101 0.000) 0.493 1.518 ( -1.119 -0.809 0.000) 1.381 1.603 ( 3.763 -4.036 0.000) 5.518 1.624 ( 1.118 0.203 0.000) 1.136 1.685 ( 3.000 6.225 0.000) 6.911 1.695 ( 1.516 0.987 0.000) 1.809 1.712 ( 2.046 0.232 0.000) 2.059 1.733 ( -0.604 -0.836 0.000) 1.031 1.795 ( 1.126 -1.095 0.000) 1.571 1.812 ( 0.799 -0.590 0.000) 0.993 1.938 ( 2.157 0.243 0.000) 2.171 1.956 ( -0.101 -4.392 0.000) 4.394 1.984 ( 2.976 2.051 0.000) 3.615 2.016 ( 0.420 -2.500 0.000) 2.535 2.142 ( -0.627 -3.223 0.000) 3.284 2.174 ( -3.834 2.970 0.000) 4.849 2.183 ( -0.028 -2.062 0.000) 2.062 2.229 ( -4.102 3.414 0.000) 5.337 2.300 ( 0.458 2.695 0.000) 2.734 2.300 ( 0.218 4.035 0.000) 4.041 2.311 ( 1.164 0.631 0.000) 1.324 2.333 ( -0.756 -1.398 0.000) 1.589 2.368 ( 2.049 -0.930 0.000) 2.250 2.387 ( 0.248 1.165 0.000) 1.191 2.388 ( -0.038 0.651 0.000) 0.652 2.421 ( -2.190 -4.244 0.000) 4.776 2.508 ( 0.011 1.079 0.000) 1.080 2.516 ( -0.279 1.557 0.000) 1.582 2.523 ( 0.054 1.851 0.000) 1.852 2.533 ( -0.547 1.139 0.000) 1.263 2.719 ( 0.504 4.112 0.000) 4.143 2.730 ( -0.525 3.560 0.000) 3.598 2.744 ( 0.901 4.498 0.000) 4.587 2.766 ( -1.265 3.082 0.000) 3.332 3.181 ( 0.871 -0.502 0.000) 1.005 3.200 ( 0.746 -0.322 0.000) 0.813 3.204 ( -1.311 -0.586 0.000) 1.436 3.222 ( -1.532 -0.273 0.000) 1.556 3.264 ( -0.070 -1.337 0.000) 1.339 3.266 ( -0.237 -1.469 0.000) 1.488 3.319 ( 0.238 -1.446 0.000) 1.465 3.329 ( -0.632 -2.079 0.000) 2.173 3.393 ( 0.332 -1.847 0.000) 1.876 3.397 ( -0.066 -1.254 0.000) 1.256 3.469 ( 1.233 -2.512 0.000) 2.798 3.492 ( -1.112 -2.656 0.000) 2.880 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 2.337 0.000) 2.337 0.750 ( 0.000 -1.689 0.000) 1.689 0.770 ( 0.000 4.243 0.000) 4.243 0.832 ( 0.000 0.617 0.000) 0.617 0.852 ( 0.000 0.968 0.000) 0.968 0.905 ( 0.000 0.854 0.000) 0.854 0.947 ( 0.000 -2.608 0.000) 2.608 0.954 ( 0.000 5.397 0.000) 5.397 0.969 ( 0.000 -2.015 0.000) 2.015 1.012 ( 0.000 3.497 0.000) 3.497 1.017 ( 0.000 1.125 0.000) 1.125 1.019 ( 0.000 0.213 0.000) 0.213 1.022 ( 0.000 -0.818 0.000) 0.818 1.074 ( 0.000 1.924 0.000) 1.924 1.115 ( 0.000 3.073 0.000) 3.073 1.136 ( 0.000 0.607 0.000) 0.607 1.223 ( 0.000 -3.961 0.000) 3.961 1.234 ( 0.000 1.129 0.000) 1.129 1.240 ( 0.000 -4.130 0.000) 4.130 1.260 ( 0.000 -2.348 0.000) 2.348 1.282 ( 0.000 1.586 0.000) 1.586 1.296 ( 0.000 6.506 0.000) 6.506 1.312 ( 0.000 -2.905 0.000) 2.905 1.370 ( 0.000 1.616 0.000) 1.616 1.395 ( 0.000 7.932 0.000) 7.932 1.424 ( 0.000 -3.680 0.000) 3.680 1.508 ( 0.000 0.332 0.000) 0.332 1.535 ( 0.000 6.023 0.000) 6.023 1.565 ( 0.000 8.666 0.000) 8.666 1.565 ( 0.000 8.821 0.000) 8.821 1.588 ( 0.000 -1.423 0.000) 1.423 1.696 ( 0.000 -1.650 0.000) 1.650 1.709 ( 0.000 -3.251 0.000) 3.251 1.726 ( 0.000 0.699 0.000) 0.699 1.744 ( 0.000 3.609 0.000) 3.609 1.767 ( 0.000 -4.534 0.000) 4.534 1.846 ( 0.000 0.077 0.000) 0.077 1.910 ( 0.000 -2.889 0.000) 2.889 1.932 ( 0.000 3.617 0.000) 3.617 1.961 ( 0.000 2.598 0.000) 2.598 2.065 ( 0.000 -8.309 0.000) 8.309 2.066 ( 0.000 -8.026 0.000) 8.026 2.271 ( 0.000 1.741 0.000) 1.741 2.292 ( 0.000 1.802 0.000) 1.802 2.315 ( 0.000 0.157 0.000) 0.157 2.352 ( 0.000 1.469 0.000) 1.469 2.355 ( 0.000 -0.300 0.000) 0.300 2.374 ( 0.000 2.294 0.000) 2.294 2.389 ( 0.000 0.358 0.000) 0.358 2.406 ( 0.000 1.206 0.000) 1.206 2.410 ( 0.000 1.941 0.000) 1.941 2.427 ( 0.000 0.654 0.000) 0.654 2.514 ( 0.000 -2.533 0.000) 2.533 2.538 ( 0.000 -2.115 0.000) 2.115 2.575 ( 0.000 2.137 0.000) 2.137 2.578 ( 0.000 2.383 0.000) 2.383 2.833 ( 0.000 6.474 0.000) 6.474 2.838 ( 0.000 5.597 0.000) 5.597 2.852 ( 0.000 3.920 0.000) 3.920 2.860 ( 0.000 6.414 0.000) 6.414 3.147 ( 0.000 -1.701 0.000) 1.701 3.165 ( 0.000 -1.679 0.000) 1.679 3.195 ( 0.000 -2.899 0.000) 2.899 3.220 ( 0.000 -3.577 0.000) 3.577 3.235 ( 0.000 -1.899 0.000) 1.899 3.274 ( 0.000 0.564 0.000) 0.564 3.274 ( 0.000 -3.641 0.000) 3.641 3.315 ( 0.000 -1.802 0.000) 1.802 3.346 ( 0.000 -0.107 0.000) 0.107 3.381 ( 0.000 -1.848 0.000) 1.848 3.400 ( 0.000 0.653 0.000) 0.653 3.462 ( 0.000 -2.336 0.000) 2.336 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.133 3.332 0.000) 3.334 0.745 ( -0.122 4.418 0.000) 4.420 0.789 ( -2.927 2.924 0.000) 4.137 0.791 ( 2.337 2.117 0.000) 3.153 0.857 ( -1.015 2.736 0.000) 2.918 0.907 ( 0.324 0.843 0.000) 0.903 0.918 ( -2.108 2.208 0.000) 3.053 0.933 ( -0.717 -0.552 0.000) 0.905 0.958 ( -0.956 -3.317 0.000) 3.453 0.983 ( -1.233 0.627 0.000) 1.383 1.018 ( 1.516 -0.080 0.000) 1.518 1.019 ( -1.409 0.852 0.000) 1.647 1.078 ( 2.166 -0.695 0.000) 2.275 1.090 ( -0.029 1.733 0.000) 1.734 1.126 ( -1.622 -0.144 0.000) 1.628 1.148 ( 3.160 3.309 0.000) 4.575 1.186 ( -2.338 -0.641 0.000) 2.424 1.222 ( 0.042 -0.475 0.000) 0.477 1.248 ( 0.685 -1.268 0.000) 1.441 1.256 ( -0.015 0.708 0.000) 0.708 1.264 ( -1.986 6.207 0.000) 6.517 1.333 ( -0.339 2.861 0.000) 2.881 1.348 ( 5.448 -2.292 0.000) 5.910 1.378 ( 1.503 3.548 0.000) 3.854 1.399 ( -0.237 5.213 0.000) 5.218 1.417 ( -4.656 1.816 0.000) 4.998 1.452 ( 1.755 -5.484 0.000) 5.758 1.503 ( -0.825 2.371 0.000) 2.510 1.518 ( -3.638 8.320 0.000) 9.081 1.594 ( 1.441 -1.274 0.000) 1.923 1.633 ( 1.412 2.453 0.000) 2.831 1.686 ( -0.684 -2.313 0.000) 2.412 1.705 ( 0.408 -1.815 0.000) 1.860 1.741 ( 1.690 2.026 0.000) 2.639 1.769 ( 1.587 0.123 0.000) 1.592 1.795 ( 1.076 -1.878 0.000) 2.165 1.864 ( 1.184 -2.779 0.000) 3.021 1.909 ( 0.305 -2.947 0.000) 2.963 1.923 ( -2.087 -1.957 0.000) 2.861 1.949 ( -0.817 -2.273 0.000) 2.416 2.079 ( 3.060 -0.905 0.000) 3.191 2.106 ( 3.262 -2.478 0.000) 4.096 2.272 ( -0.022 2.037 0.000) 2.038 2.304 ( 1.013 1.454 0.000) 1.772 2.317 ( 0.138 0.114 0.000) 0.179 2.345 ( -0.911 1.732 0.000) 1.957 2.361 ( 0.420 0.029 0.000) 0.421 2.368 ( -2.305 1.427 0.000) 2.711 2.377 ( 0.069 1.777 0.000) 1.778 2.390 ( -1.036 0.909 0.000) 1.378 2.421 ( 0.867 1.633 0.000) 1.849 2.423 ( -0.290 0.966 0.000) 1.009 2.510 ( -0.135 -1.662 0.000) 1.668 2.533 ( -0.345 -1.740 0.000) 1.774 2.566 ( -0.831 1.813 0.000) 1.994 2.572 ( -0.572 1.749 0.000) 1.840 2.831 ( -0.199 6.389 0.000) 6.392 2.835 ( -0.297 5.467 0.000) 5.475 2.855 ( 0.163 4.498 0.000) 4.501 2.860 ( -0.060 6.313 0.000) 6.314 3.147 ( 0.094 -1.872 0.000) 1.874 3.167 ( 0.304 -1.746 0.000) 1.772 3.187 ( -0.804 -2.932 0.000) 3.040 3.215 ( -0.487 -3.571 0.000) 3.604 3.233 ( -0.121 -1.784 0.000) 1.789 3.258 ( -1.250 0.344 0.000) 1.297 3.271 ( -0.263 -3.631 0.000) 3.640 3.295 ( -1.469 -1.621 0.000) 2.187 3.357 ( 0.865 -0.207 0.000) 0.890 3.397 ( -0.322 0.565 0.000) 0.650 3.397 ( 1.222 -1.921 0.000) 2.276 3.457 ( -0.554 -2.266 0.000) 2.333 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.290 5.582 0.000) 5.589 0.739 ( -1.802 4.763 0.000) 5.092 0.759 ( 1.773 5.088 0.000) 5.388 0.809 ( -2.959 5.094 0.000) 5.891 0.855 ( 3.188 2.736 0.000) 4.201 0.895 ( -1.151 0.492 0.000) 1.252 0.914 ( 1.128 -0.581 0.000) 1.269 0.943 ( 1.656 3.030 0.000) 3.454 0.945 ( -2.108 -2.444 0.000) 3.227 0.979 ( 3.459 -1.108 0.000) 3.632 0.991 ( -1.595 3.809 0.000) 4.130 1.038 ( 0.929 0.579 0.000) 1.095 1.066 ( -3.406 -0.154 0.000) 3.409 1.083 ( -3.550 4.156 0.000) 5.466 1.094 ( -0.326 -1.483 0.000) 1.519 1.096 ( -2.454 -0.649 0.000) 2.539 1.210 ( 1.395 3.417 0.000) 3.691 1.215 ( -0.165 1.645 0.000) 1.653 1.237 ( -1.238 1.733 0.000) 2.129 1.242 ( -0.792 -0.196 0.000) 0.816 1.312 ( 3.505 2.625 0.000) 4.379 1.314 ( 1.440 6.384 0.000) 6.545 1.379 ( -0.350 7.240 0.000) 7.248 1.398 ( 0.111 -0.431 0.000) 0.445 1.413 ( 0.638 -4.449 0.000) 4.494 1.439 ( -3.837 2.737 0.000) 4.714 1.445 ( 1.594 3.356 0.000) 3.715 1.477 ( -1.700 3.511 0.000) 3.901 1.502 ( 6.124 -6.286 0.000) 8.776 1.614 ( -3.745 -2.488 0.000) 4.496 1.669 ( 4.900 -4.930 0.000) 6.951 1.692 ( 1.368 -0.922 0.000) 1.650 1.700 ( -0.660 -2.792 0.000) 2.869 1.761 ( -1.315 -0.580 0.000) 1.437 1.787 ( 0.423 -1.096 0.000) 1.174 1.800 ( -0.408 0.418 0.000) 0.584 1.864 ( -0.718 -3.870 0.000) 3.936 1.866 ( -1.907 -5.001 0.000) 5.353 1.928 ( 0.997 -4.381 0.000) 4.493 1.939 ( -0.304 -4.908 0.000) 4.918 2.166 ( 5.073 4.217 0.000) 6.597 2.194 ( 5.200 2.340 0.000) 5.703 2.252 ( -2.845 3.624 0.000) 4.608 2.292 ( -4.235 2.455 0.000) 4.895 2.317 ( -0.123 0.304 0.000) 0.327 2.318 ( -0.586 1.279 0.000) 1.407 2.338 ( 1.047 0.638 0.000) 1.227 2.362 ( -0.837 -0.748 0.000) 1.123 2.375 ( 0.162 2.647 0.000) 2.652 2.380 ( -0.228 1.462 0.000) 1.479 2.422 ( 0.274 1.100 0.000) 1.134 2.430 ( -0.179 1.097 0.000) 1.111 2.518 ( 1.002 -0.087 0.000) 1.006 2.536 ( 0.729 -0.641 0.000) 0.970 2.544 ( -1.378 0.962 0.000) 1.681 2.555 ( -1.073 0.622 0.000) 1.240 2.828 ( -0.080 6.125 0.000) 6.126 2.829 ( -0.207 5.723 0.000) 5.727 2.857 ( 0.073 5.301 0.000) 5.302 2.858 ( -0.060 5.950 0.000) 5.950 3.152 ( 0.492 -2.301 0.000) 2.353 3.168 ( -0.999 -2.752 0.000) 2.928 3.178 ( 0.806 -1.985 0.000) 2.143 3.198 ( -1.144 -2.692 0.000) 2.925 3.232 ( 0.110 -1.403 0.000) 1.407 3.239 ( -0.577 -0.643 0.000) 0.864 3.267 ( -0.093 -3.323 0.000) 3.324 3.272 ( -0.716 -2.361 0.000) 2.468 3.374 ( 0.794 0.015 0.000) 0.794 3.388 ( -0.588 0.323 0.000) 0.670 3.421 ( 1.140 -2.029 0.000) 2.327 3.441 ( -0.942 -2.133 0.000) 2.332 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.000 -0.020 0.000) 0.020 0.719 ( 0.000 0.020 0.000) 0.020 0.844 ( 0.000 -0.707 0.000) 0.707 0.844 ( 0.000 0.707 0.000) 0.707 0.871 ( 0.000 -4.222 0.000) 4.222 0.871 ( 0.000 4.222 0.000) 4.222 0.949 ( 0.000 -1.430 0.000) 1.430 0.949 ( 0.000 1.430 0.000) 1.430 1.019 ( 0.000 -0.353 0.000) 0.353 1.019 ( 0.000 0.353 0.000) 0.353 1.025 ( 0.000 -1.136 0.000) 1.136 1.025 ( 0.000 1.136 0.000) 1.136 1.099 ( 0.000 -5.244 0.000) 5.244 1.099 ( 0.000 5.244 0.000) 5.244 1.133 ( 0.000 -0.554 0.000) 0.554 1.133 ( 0.000 0.554 0.000) 0.554 1.197 ( 0.000 -0.757 0.000) 0.757 1.197 ( 0.000 0.757 0.000) 0.757 1.197 ( 0.000 -5.193 0.000) 5.193 1.197 ( 0.000 5.193 0.000) 5.193 1.288 ( 0.000 -1.028 0.000) 1.028 1.288 ( 0.000 1.028 0.000) 1.028 1.378 ( 0.000 -0.260 0.000) 0.260 1.378 ( 0.000 0.260 0.000) 0.260 1.448 ( 0.000 -5.858 0.000) 5.858 1.448 ( 0.000 5.858 0.000) 5.858 1.554 ( 0.000 -5.379 0.000) 5.379 1.554 ( 0.000 5.379 0.000) 5.379 1.627 ( 0.000 -3.939 0.000) 3.939 1.627 ( 0.000 3.939 0.000) 3.939 1.670 ( 0.000 -3.069 0.000) 3.069 1.670 ( 0.000 3.069 0.000) 3.069 1.711 ( 0.000 -0.423 0.000) 0.423 1.711 ( 0.000 0.423 0.000) 0.423 1.750 ( 0.000 -1.054 0.000) 1.054 1.750 ( 0.000 1.054 0.000) 1.054 1.863 ( 0.000 -1.525 0.000) 1.525 1.863 ( 0.000 1.525 0.000) 1.525 1.935 ( 0.000 -0.097 0.000) 0.097 1.935 ( 0.000 0.097 0.000) 0.097 1.998 ( 0.000 -0.323 0.000) 0.323 1.998 ( 0.000 0.323 0.000) 0.323 2.311 ( 0.000 -0.788 0.000) 0.788 2.311 ( 0.000 0.788 0.000) 0.788 2.332 ( 0.000 -1.299 0.000) 1.299 2.332 ( 0.000 1.299 0.000) 1.299 2.373 ( 0.000 -1.082 0.000) 1.082 2.373 ( 0.000 1.082 0.000) 1.082 2.423 ( 0.000 -1.175 0.000) 1.175 2.423 ( 0.000 1.175 0.000) 1.175 2.426 ( 0.000 -0.590 0.000) 0.590 2.426 ( 0.000 0.590 0.000) 0.590 2.491 ( 0.000 -1.031 0.000) 1.031 2.491 ( 0.000 1.031 0.000) 1.031 2.600 ( 0.000 -0.173 0.000) 0.173 2.600 ( 0.000 0.173 0.000) 0.173 2.914 ( 0.000 -0.002 0.000) 0.002 2.914 ( 0.000 0.002 0.000) 0.002 2.934 ( 0.000 -1.294 0.000) 1.294 2.934 ( 0.000 1.294 0.000) 1.294 3.123 ( 0.000 -1.076 0.000) 1.076 3.123 ( 0.000 1.076 0.000) 1.076 3.157 ( 0.000 -0.792 0.000) 0.792 3.157 ( 0.000 0.792 0.000) 0.792 3.222 ( 0.000 -0.920 0.000) 0.920 3.222 ( 0.000 0.920 0.000) 0.920 3.290 ( 0.000 -0.926 0.000) 0.926 3.290 ( 0.000 0.926 0.000) 0.926 3.353 ( 0.000 -0.827 0.000) 0.827 3.353 ( 0.000 0.827 0.000) 0.827 3.423 ( 0.000 -1.499 0.000) 1.499 3.423 ( 0.000 1.499 0.000) 1.499 ======================= Grid point 27 (17/36) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 4.889 -2.041 0.000) 5.298 0.778 ( 4.889 2.041 0.000) 5.298 0.842 ( -0.203 -2.258 0.000) 2.267 0.842 ( -0.203 2.258 0.000) 2.267 0.859 ( -0.820 -4.120 0.000) 4.201 0.859 ( -0.820 4.120 0.000) 4.201 0.925 ( -0.830 -1.457 0.000) 1.677 0.925 ( -0.830 1.457 0.000) 1.677 0.985 ( -4.561 -1.693 0.000) 4.865 0.985 ( -4.561 1.693 0.000) 4.865 1.043 ( 1.317 -1.942 0.000) 2.347 1.043 ( 1.317 1.942 0.000) 2.347 1.047 ( -1.722 -3.730 0.000) 4.109 1.047 ( -1.722 3.730 0.000) 4.109 1.142 ( 0.436 -0.838 0.000) 0.945 1.142 ( 0.436 0.838 0.000) 0.945 1.218 ( 2.001 -0.864 0.000) 2.180 1.218 ( 2.001 0.864 0.000) 2.180 1.258 ( 3.282 -5.138 0.000) 6.097 1.258 ( 3.282 5.138 0.000) 6.097 1.311 ( 1.924 -1.879 0.000) 2.690 1.311 ( 1.924 1.879 0.000) 2.690 1.379 ( 0.658 -0.885 0.000) 1.103 1.379 ( 0.658 0.885 0.000) 1.103 1.411 ( -3.363 -5.286 0.000) 6.265 1.411 ( -3.363 5.286 0.000) 6.265 1.545 ( -0.392 -6.089 0.000) 6.102 1.545 ( -0.392 6.089 0.000) 6.102 1.616 ( -1.299 -5.963 0.000) 6.103 1.616 ( -1.299 5.963 0.000) 6.103 1.663 ( -4.233 -2.835 0.000) 5.094 1.663 ( -4.233 2.835 0.000) 5.094 1.697 ( 2.000 -5.316 0.000) 5.680 1.697 ( 2.000 5.316 0.000) 5.680 1.755 ( -0.173 -0.895 0.000) 0.912 1.755 ( -0.173 0.895 0.000) 0.912 1.862 ( -0.049 -1.538 0.000) 1.539 1.862 ( -0.049 1.538 0.000) 1.539 1.865 ( -2.596 -1.768 0.000) 3.141 1.865 ( -2.596 1.768 0.000) 3.141 2.105 ( 6.606 -0.402 0.000) 6.618 2.105 ( 6.606 0.402 0.000) 6.618 2.315 ( 0.317 -1.109 0.000) 1.153 2.315 ( 0.317 1.109 0.000) 1.154 2.337 ( 0.374 -1.497 0.000) 1.543 2.337 ( 0.374 1.497 0.000) 1.543 2.367 ( -0.733 -0.733 0.000) 1.037 2.367 ( -0.733 0.733 0.000) 1.037 2.417 ( -0.767 -1.237 0.000) 1.456 2.417 ( -0.767 1.237 0.000) 1.456 2.425 ( 0.053 -1.551 0.000) 1.552 2.425 ( 0.053 1.551 0.000) 1.552 2.495 ( 0.594 -0.719 0.000) 0.932 2.495 ( 0.594 0.719 0.000) 0.932 2.589 ( -1.149 -0.248 0.000) 1.175 2.589 ( -1.149 0.248 0.000) 1.175 2.916 ( 0.242 -0.672 0.000) 0.714 2.916 ( 0.242 0.672 0.000) 0.714 2.933 ( -0.149 -1.376 0.000) 1.384 2.933 ( -0.149 1.376 0.000) 1.384 3.122 ( -0.076 -1.221 0.000) 1.224 3.122 ( -0.076 1.221 0.000) 1.224 3.150 ( -0.711 -1.011 0.000) 1.236 3.150 ( -0.711 1.011 0.000) 1.236 3.221 ( -0.026 -0.828 0.000) 0.828 3.221 ( -0.026 0.828 0.000) 0.828 3.270 ( -1.538 -0.853 0.000) 1.758 3.270 ( -1.538 0.853 0.000) 1.758 3.367 ( 1.057 -1.002 0.000) 1.456 3.367 ( 1.057 1.002 0.000) 1.456 3.418 ( -0.449 -1.452 0.000) 1.520 3.418 ( -0.449 1.452 0.000) 1.520 ======================= Grid point 29 (18/36) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.453 -3.495 0.000) 3.524 0.823 ( 0.453 3.495 0.000) 3.524 0.837 ( -0.436 -4.746 0.000) 4.765 0.837 ( -0.436 4.746 0.000) 4.765 0.870 ( 0.474 -2.566 0.000) 2.610 0.870 ( 0.474 2.566 0.000) 2.610 0.895 ( -3.263 -2.917 0.000) 4.377 0.895 ( -3.263 2.917 0.000) 4.377 0.976 ( 5.881 -0.917 0.000) 5.952 0.976 ( 5.881 0.917 0.000) 5.952 1.032 ( -0.466 -1.844 0.000) 1.902 1.032 ( -0.466 1.844 0.000) 1.902 1.058 ( 0.840 -2.068 0.000) 2.232 1.058 ( 0.840 2.068 0.000) 2.232 1.122 ( -3.352 -0.804 0.000) 3.447 1.122 ( -3.352 0.804 0.000) 3.447 1.253 ( 0.955 -0.805 0.000) 1.249 1.253 ( 0.955 0.805 0.000) 1.249 1.273 ( -1.475 -3.395 0.000) 3.701 1.273 ( -1.475 3.395 0.000) 3.701 1.346 ( 1.690 -3.884 0.000) 4.236 1.346 ( 1.690 3.884 0.000) 4.236 1.365 ( -0.561 -3.239 0.000) 3.287 1.365 ( -0.561 3.239 0.000) 3.287 1.433 ( 4.784 -4.171 0.000) 6.347 1.433 ( 4.784 4.171 0.000) 6.347 1.546 ( -6.016 -2.083 0.000) 6.366 1.546 ( -6.016 2.083 0.000) 6.366 1.551 ( 1.171 -6.433 0.000) 6.539 1.551 ( 1.171 6.433 0.000) 6.539 1.589 ( -2.446 -5.042 0.000) 5.604 1.589 ( -2.446 5.042 0.000) 5.604 1.729 ( 1.064 -5.104 0.000) 5.214 1.729 ( 1.064 5.104 0.000) 5.214 1.743 ( -0.652 -2.523 0.000) 2.606 1.743 ( -0.652 2.523 0.000) 2.606 1.851 ( 0.374 -2.921 0.000) 2.945 1.851 ( 0.374 2.921 0.000) 2.945 1.859 ( -0.309 -2.276 0.000) 2.297 1.859 ( -0.309 2.276 0.000) 2.297 2.225 ( 5.386 -0.533 0.000) 5.412 2.225 ( 5.386 0.533 0.000) 5.412 2.306 ( -2.282 -1.241 0.000) 2.598 2.306 ( -2.282 1.241 0.000) 2.598 2.342 ( 0.108 -1.598 0.000) 1.602 2.342 ( 0.108 1.598 0.000) 1.602 2.345 ( -0.673 -0.746 0.000) 1.005 2.345 ( -0.673 0.746 0.000) 1.005 2.410 ( 0.209 -1.687 0.000) 1.700 2.410 ( 0.209 1.687 0.000) 1.700 2.419 ( -0.550 -1.814 0.000) 1.895 2.419 ( -0.550 1.814 0.000) 1.895 2.519 ( 1.808 -0.463 0.000) 1.866 2.519 ( 1.808 0.463 0.000) 1.866 2.558 ( -1.906 -0.382 0.000) 1.944 2.558 ( -1.906 0.382 0.000) 1.944 2.922 ( 0.338 -1.201 0.000) 1.248 2.922 ( 0.338 1.201 0.000) 1.248 2.928 ( -0.282 -1.439 0.000) 1.466 2.928 ( -0.282 1.439 0.000) 1.467 3.123 ( 0.254 -1.460 0.000) 1.482 3.123 ( 0.254 1.460 0.000) 1.482 3.134 ( -0.791 -1.390 0.000) 1.599 3.134 ( -0.791 1.390 0.000) 1.599 3.224 ( 0.476 -0.686 0.000) 0.835 3.224 ( 0.476 0.686 0.000) 0.835 3.241 ( -1.245 -0.742 0.000) 1.450 3.241 ( -1.245 0.742 0.000) 1.450 3.387 ( 1.016 -1.170 0.000) 1.549 3.387 ( 1.016 1.170 0.000) 1.549 3.406 ( -0.806 -1.323 0.000) 1.549 3.406 ( -0.806 1.323 0.000) 1.549 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.190 ( 0.000 0.000 11.152) 11.152 0.197 ( 0.000 0.000 11.398) 11.398 0.366 ( 0.000 0.000 21.030) 21.030 0.373 ( 0.000 0.000 -10.425) 10.425 0.379 ( 0.000 0.000 -9.933) 9.933 0.663 ( 0.000 0.000 6.761) 6.761 0.696 ( 0.000 0.000 -16.693) 16.693 0.703 ( 0.000 0.000 7.847) 7.847 0.766 ( 0.000 0.000 -5.427) 5.427 0.787 ( 0.000 0.000 -1.546) 1.546 0.801 ( 0.000 0.000 1.020) 1.020 0.851 ( 0.000 0.000 1.474) 1.474 0.858 ( 0.000 0.000 -5.925) 5.925 0.874 ( 0.000 0.000 -1.139) 1.139 0.895 ( 0.000 0.000 2.806) 2.806 0.943 ( 0.000 0.000 -2.904) 2.904 1.081 ( 0.000 0.000 3.414) 3.414 1.102 ( 0.000 0.000 2.574) 2.574 1.103 ( 0.000 0.000 0.598) 0.598 1.108 ( 0.000 0.000 -0.251) 0.251 1.133 ( 0.000 0.000 0.565) 0.565 1.160 ( 0.000 0.000 -2.029) 2.029 1.176 ( 0.000 0.000 -1.467) 1.467 1.193 ( 0.000 0.000 -1.177) 1.177 1.284 ( 0.000 0.000 2.243) 2.243 1.332 ( 0.000 0.000 -3.650) 3.650 1.445 ( 0.000 0.000 7.936) 7.936 1.507 ( 0.000 0.000 0.031) 0.031 1.507 ( 0.000 0.000 -0.026) 0.026 1.526 ( 0.000 0.000 -1.404) 1.404 1.735 ( 0.000 0.000 1.238) 1.238 1.758 ( 0.000 0.000 -0.492) 0.492 1.808 ( 0.000 0.000 2.895) 2.895 1.851 ( 0.000 0.000 -1.736) 1.736 1.859 ( 0.000 0.000 0.445) 0.445 1.886 ( 0.000 0.000 -3.235) 3.235 1.947 ( 0.000 0.000 0.273) 0.273 1.952 ( 0.000 0.000 -0.223) 0.223 1.958 ( 0.000 0.000 -0.327) 0.327 1.960 ( 0.000 0.000 -0.706) 0.706 2.046 ( 0.000 0.000 -0.015) 0.015 2.046 ( 0.000 0.000 -0.036) 0.036 2.180 ( 0.000 0.000 0.167) 0.167 2.183 ( 0.000 0.000 -0.154) 0.154 2.216 ( 0.000 0.000 0.996) 0.996 2.236 ( 0.000 0.000 -1.183) 1.183 2.244 ( 0.000 0.000 2.390) 2.390 2.296 ( 0.000 0.000 -3.391) 3.391 2.420 ( 0.000 0.000 0.041) 0.041 2.421 ( 0.000 0.000 -0.040) 0.040 2.441 ( 0.000 0.000 2.953) 2.953 2.461 ( 0.000 0.000 0.284) 0.284 2.466 ( 0.000 0.000 -0.176) 0.176 2.486 ( 0.000 0.000 -2.025) 2.025 2.567 ( 0.000 0.000 1.880) 1.880 2.597 ( 0.000 0.000 -1.761) 1.761 2.613 ( 0.000 0.000 1.316) 1.316 2.633 ( 0.000 0.000 -0.536) 0.536 2.827 ( 0.000 0.000 0.670) 0.670 2.841 ( 0.000 0.000 -0.854) 0.854 3.083 ( 0.000 0.000 0.107) 0.107 3.085 ( 0.000 0.000 -0.121) 0.121 3.105 ( 0.000 0.000 0.077) 0.077 3.106 ( 0.000 0.000 -0.063) 0.063 3.304 ( 0.000 0.000 0.289) 0.289 3.311 ( 0.000 0.000 -0.364) 0.364 3.323 ( 0.000 0.000 1.491) 1.491 3.357 ( 0.000 0.000 -2.408) 2.408 3.467 ( 0.000 0.000 2.784) 2.784 3.508 ( 0.000 0.000 -1.847) 1.847 3.673 ( 0.000 0.000 0.338) 0.338 3.679 ( 0.000 0.000 -0.270) 0.270 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 7.379 0.000 6.755) 10.004 0.314 ( 9.306 0.000 6.062) 11.106 0.413 ( 3.319 0.000 -9.492) 10.056 0.435 ( 5.125 0.000 -7.668) 9.222 0.535 ( 13.185 0.000 13.834) 19.111 0.686 ( 3.309 0.000 4.490) 5.578 0.731 ( 2.419 0.000 6.011) 6.480 0.747 ( -2.267 0.000 -2.608) 3.456 0.782 ( 0.794 0.000 -8.944) 8.979 0.788 ( 0.081 0.000 -1.143) 1.146 0.812 ( 1.118 0.000 1.563) 1.922 0.819 ( -1.365 0.000 -2.658) 2.988 0.853 ( 1.865 0.000 -4.461) 4.835 0.880 ( 1.837 0.000 -5.913) 6.192 0.906 ( 2.008 0.000 4.731) 5.139 0.971 ( 3.168 0.000 -2.804) 4.231 1.059 ( -1.401 0.000 3.390) 3.668 1.098 ( -0.936 0.000 -1.455) 1.730 1.106 ( 0.761 0.000 4.003) 4.074 1.140 ( 0.752 0.000 1.573) 1.743 1.153 ( -0.465 0.000 -1.338) 1.416 1.170 ( 0.821 0.000 -1.667) 1.858 1.173 ( 1.471 0.000 1.523) 2.118 1.214 ( 3.992 0.000 -2.497) 4.709 1.266 ( -1.832 0.000 2.794) 3.341 1.335 ( 0.390 0.000 -4.737) 4.753 1.427 ( -1.821 0.000 6.980) 7.214 1.430 ( -6.744 0.000 0.121) 6.745 1.432 ( -6.781 0.000 -0.103) 6.781 1.515 ( -1.238 0.000 -2.851) 3.108 1.676 ( -7.263 0.000 1.956) 7.522 1.702 ( -4.256 0.000 -1.532) 4.523 1.761 ( -1.864 0.000 2.716) 3.294 1.786 ( -4.277 0.000 -0.108) 4.279 1.863 ( -0.240 0.000 0.951) 0.980 1.890 ( 0.080 0.000 -2.094) 2.096 1.976 ( 2.354 0.000 0.563) 2.421 1.986 ( 2.379 0.000 -0.501) 2.431 1.990 ( 2.661 0.000 0.280) 2.676 2.016 ( 1.755 0.000 -2.903) 3.393 2.041 ( -0.328 0.000 0.138) 0.356 2.045 ( -0.223 0.000 -0.273) 0.353 2.128 ( -5.547 0.000 2.051) 5.914 2.163 ( -4.693 0.000 -1.911) 5.067 2.200 ( 2.411 0.000 0.758) 2.528 2.214 ( 2.752 0.000 -0.692) 2.838 2.320 ( 3.602 0.000 1.234) 3.808 2.352 ( 3.973 0.000 -2.269) 4.576 2.400 ( -1.910 0.000 0.220) 1.922 2.404 ( -1.705 0.000 -0.204) 1.717 2.421 ( -0.849 0.000 1.605) 1.815 2.432 ( -1.583 0.000 -0.161) 1.591 2.461 ( -0.608 0.000 0.963) 1.138 2.497 ( 1.254 0.000 -2.070) 2.420 2.573 ( 0.662 0.000 -0.063) 0.665 2.586 ( -0.506 0.000 -1.132) 1.240 2.644 ( 2.133 0.000 1.837) 2.815 2.675 ( 3.176 0.000 -1.464) 3.497 2.804 ( 1.396 0.000 6.926) 7.065 2.913 ( 0.875 0.000 -6.237) 6.298 3.083 ( 0.004 0.000 0.089) 0.089 3.085 ( -0.035 0.000 -0.097) 0.104 3.105 ( -0.019 0.000 0.058) 0.061 3.106 ( -0.045 0.000 -0.049) 0.067 3.311 ( 0.595 0.000 0.559) 0.817 3.321 ( 0.905 0.000 -0.414) 0.995 3.331 ( 0.572 0.000 1.317) 1.436 3.367 ( 0.321 0.000 -2.935) 2.953 3.475 ( 0.551 0.000 1.926) 2.004 3.506 ( -0.336 0.000 -1.346) 1.388 3.619 ( -2.470 0.000 3.592) 4.360 3.655 ( -2.016 0.000 -1.040) 2.268 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 9.678 0.000 1.084) 9.738 0.475 ( 5.938 0.000 2.056) 6.284 0.508 ( 6.013 0.000 -6.002) 8.496 0.517 ( 1.830 0.000 -2.422) 3.036 0.627 ( -8.247 0.000 -1.008) 8.308 0.642 ( -6.656 0.000 -2.846) 7.239 0.773 ( 1.342 0.000 0.823) 1.574 0.783 ( 8.995 0.000 6.744) 11.242 0.787 ( -0.295 0.000 -0.765) 0.820 0.811 ( 5.900 0.000 5.380) 7.985 0.850 ( 2.637 0.000 2.451) 3.601 0.863 ( -1.545 0.000 1.118) 1.907 0.890 ( 2.090 0.000 -4.277) 4.761 0.894 ( -1.139 0.000 -2.335) 2.598 0.989 ( 3.930 0.000 1.726) 4.292 1.030 ( 1.413 0.000 -2.902) 3.228 1.059 ( 1.663 0.000 1.220) 2.062 1.085 ( -0.504 0.000 -1.632) 1.708 1.106 ( -1.361 0.000 -1.222) 1.829 1.119 ( 0.036 0.000 -1.448) 1.448 1.169 ( 2.968 0.000 1.852) 3.498 1.197 ( 2.446 0.000 -1.316) 2.778 1.221 ( 1.424 0.000 3.700) 3.964 1.229 ( -0.837 0.000 4.313) 4.393 1.279 ( -7.637 0.000 0.585) 7.660 1.289 ( -6.761 0.000 -0.478) 6.778 1.313 ( 4.720 0.000 -3.386) 5.809 1.348 ( 0.597 0.000 -5.658) 5.690 1.390 ( -0.479 0.000 4.684) 4.708 1.457 ( -5.360 0.000 -1.701) 5.624 1.532 ( -3.984 0.000 0.080) 3.985 1.570 ( -6.809 0.000 -3.315) 7.573 1.757 ( 1.076 0.000 2.586) 2.801 1.763 ( 0.565 0.000 1.870) 1.953 1.847 ( -0.882 0.000 1.248) 1.528 1.866 ( -2.416 0.000 -0.749) 2.529 2.016 ( 1.532 0.000 0.270) 1.555 2.020 ( 1.104 0.000 -0.185) 1.119 2.025 ( 0.172 0.000 0.934) 0.949 2.034 ( -0.471 0.000 0.126) 0.487 2.036 ( 0.421 0.000 -0.208) 0.469 2.037 ( -0.633 0.000 -0.232) 0.675 2.055 ( -0.242 0.000 0.256) 0.352 2.091 ( -2.504 0.000 -2.883) 3.818 2.268 ( 3.993 0.000 0.670) 4.049 2.281 ( 3.708 0.000 -0.784) 3.789 2.347 ( -3.339 0.000 0.519) 3.379 2.355 ( -3.148 0.000 -0.383) 3.171 2.364 ( 1.241 0.000 1.119) 1.671 2.385 ( -0.036 0.000 -0.272) 0.275 2.394 ( -0.723 0.000 0.082) 0.727 2.414 ( -1.509 0.000 -1.399) 2.058 2.495 ( 3.427 0.000 2.299) 4.127 2.530 ( 0.877 0.000 -1.111) 1.416 2.573 ( -0.434 0.000 -1.143) 1.222 2.581 ( -0.234 0.000 -1.765) 1.781 2.690 ( 2.174 0.000 2.312) 3.173 2.713 ( 0.213 0.000 0.121) 0.245 2.845 ( 2.629 0.000 2.263) 3.468 2.895 ( -2.100 0.000 -2.943) 3.615 3.083 ( 0.023 0.000 0.035) 0.042 3.084 ( -0.042 0.000 -0.036) 0.056 3.104 ( -0.002 0.000 0.019) 0.020 3.105 ( -0.037 0.000 -0.018) 0.042 3.325 ( 0.744 0.000 0.962) 1.216 3.334 ( -0.032 0.000 1.135) 1.135 3.344 ( 1.026 0.000 -0.914) 1.374 3.362 ( -0.690 0.000 -1.806) 1.934 3.484 ( 0.425 0.000 0.983) 1.071 3.495 ( -0.655 0.000 0.077) 0.659 3.600 ( 0.209 0.000 1.076) 1.096 3.618 ( -1.501 0.000 -0.785) 1.694 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 0.000 7.483 6.835) 10.135 0.327 ( 0.000 9.489 5.171) 10.807 0.447 ( 0.000 6.086 -7.583) 9.724 0.458 ( 0.000 6.411 -6.613) 9.210 0.547 ( 0.000 13.422 11.861) 17.912 0.707 ( 0.000 4.953 5.611) 7.485 0.716 ( 0.000 3.704 2.197) 4.307 0.783 ( 0.000 5.772 -9.982) 11.530 0.821 ( 0.000 1.418 -2.210) 2.626 0.824 ( 0.000 3.788 -3.388) 5.082 0.857 ( 0.000 3.860 -0.397) 3.880 0.869 ( 0.000 4.621 -0.893) 4.707 0.892 ( 0.000 0.574 2.687) 2.748 0.933 ( 0.000 5.432 -0.721) 5.480 0.966 ( 0.000 5.140 -0.892) 5.217 0.967 ( 0.000 5.458 -1.756) 5.733 1.061 ( 0.000 -0.159 1.838) 1.845 1.091 ( 0.000 -1.136 -2.046) 2.340 1.108 ( 0.000 0.343 2.839) 2.859 1.137 ( 0.000 1.753 -1.063) 2.050 1.151 ( 0.000 2.340 2.341) 3.310 1.188 ( 0.000 4.886 -0.780) 4.948 1.217 ( 0.000 2.613 0.187) 2.620 1.229 ( 0.000 2.008 -1.117) 2.298 1.276 ( 0.000 -0.511 1.534) 1.617 1.322 ( 0.000 -0.794 -4.033) 4.111 1.457 ( 0.000 -2.565 1.017) 2.759 1.463 ( 0.000 -3.539 -0.578) 3.586 1.466 ( 0.000 0.218 6.424) 6.428 1.539 ( 0.000 1.004 -0.839) 1.308 1.698 ( 0.000 -6.099 0.872) 6.161 1.709 ( 0.000 -4.147 0.195) 4.151 1.735 ( 0.000 -1.511 1.234) 1.951 1.756 ( 0.000 -4.778 -0.779) 4.841 1.847 ( 0.000 -0.999 -0.932) 1.366 1.848 ( 0.000 0.227 -0.373) 0.437 1.896 ( 0.000 -3.570 -0.140) 3.573 1.901 ( 0.000 -3.578 -0.790) 3.665 2.054 ( 0.000 6.201 0.662) 6.236 2.072 ( 0.000 5.622 -1.424) 5.799 2.105 ( 0.000 3.958 0.480) 3.987 2.106 ( 0.000 1.079 0.916) 1.415 2.159 ( 0.000 0.072 2.200) 2.201 2.203 ( 0.000 -1.812 -2.197) 2.848 2.241 ( 0.000 3.519 0.282) 3.530 2.246 ( 0.000 2.368 -0.270) 2.383 2.255 ( 0.000 2.512 0.451) 2.552 2.271 ( 0.000 0.420 -1.345) 1.409 2.405 ( 0.000 -1.661 0.147) 1.668 2.412 ( 0.000 -0.944 -0.481) 1.060 2.436 ( 0.000 -1.183 1.483) 1.897 2.463 ( 0.000 -0.444 -0.685) 0.816 2.483 ( 0.000 -0.323 0.019) 0.324 2.486 ( 0.000 -0.211 -0.746) 0.775 2.555 ( 0.000 -0.907 1.087) 1.415 2.572 ( 0.000 -2.485 -0.817) 2.616 2.608 ( 0.000 -0.120 0.711) 0.721 2.618 ( 0.000 -0.698 -0.124) 0.709 2.771 ( 0.000 -0.336 1.665) 1.698 2.789 ( 0.000 -2.017 -0.487) 2.075 3.125 ( 0.000 1.870 0.035) 1.870 3.126 ( 0.000 2.384 -0.053) 2.384 3.173 ( 0.000 4.942 3.170) 5.871 3.266 ( 0.000 5.882 -8.422) 10.273 3.299 ( 0.000 -0.413 0.105) 0.426 3.304 ( 0.000 -0.615 -0.356) 0.710 3.320 ( 0.000 -0.271 1.420) 1.446 3.350 ( 0.000 -0.491 -2.160) 2.215 3.451 ( 0.000 -1.455 2.529) 2.918 3.488 ( 0.000 -1.832 -1.621) 2.446 3.596 ( 0.000 -4.314 4.523) 6.250 3.641 ( 0.000 -3.119 -1.342) 3.395 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 2.498 6.281 7.427) 10.043 0.370 ( 5.509 5.523 7.031) 10.502 0.447 ( 1.772 4.192 -8.744) 9.858 0.494 ( 4.380 5.065 -6.870) 9.593 0.647 ( 4.046 6.093 6.069) 9.504 0.706 ( 2.562 3.212 5.629) 6.969 0.744 ( -2.550 0.505 -4.266) 4.996 0.803 ( -0.122 1.574 -2.083) 2.614 0.820 ( 2.313 6.769 1.435) 7.296 0.828 ( 0.680 2.769 1.151) 3.075 0.865 ( -0.695 2.877 -1.010) 3.128 0.874 ( -0.064 3.060 -2.404) 3.892 0.882 ( 1.007 4.970 1.317) 5.239 0.933 ( 0.505 4.190 -2.775) 5.051 0.989 ( 2.737 6.311 0.937) 6.942 1.012 ( 0.725 2.092 -0.791) 2.352 1.041 ( 3.075 2.984 -0.216) 4.290 1.073 ( -0.689 -0.426 -2.909) 3.020 1.130 ( 0.813 0.242 1.904) 2.084 1.149 ( 0.729 3.355 2.255) 4.108 1.160 ( 0.926 0.653 -0.834) 1.407 1.195 ( -0.820 3.821 -1.482) 4.180 1.222 ( 1.350 2.215 2.354) 3.503 1.262 ( 1.409 1.789 2.136) 3.122 1.269 ( 1.091 1.567 -1.567) 2.470 1.328 ( 0.296 -0.877 -3.386) 3.510 1.370 ( -6.561 -4.342 -0.319) 7.874 1.380 ( -6.354 -3.651 -0.717) 7.363 1.454 ( -0.877 2.521 5.802) 6.386 1.524 ( -1.050 1.214 -2.034) 2.591 1.678 ( -2.482 -0.309 1.234) 2.788 1.700 ( -1.561 -0.464 -1.502) 2.215 1.755 ( 0.225 -0.710 2.222) 2.344 1.775 ( -0.362 -1.942 -0.039) 1.976 1.837 ( -0.232 -1.951 0.078) 1.966 1.846 ( 0.634 -2.043 -0.612) 2.225 1.919 ( 2.010 -3.742 0.457) 4.272 1.940 ( 1.993 -3.501 -1.919) 4.463 2.036 ( -1.757 3.885 1.174) 4.423 2.051 ( -2.020 4.701 -0.375) 5.130 2.092 ( -0.810 0.028 0.748) 1.103 2.106 ( -0.602 2.401 -0.441) 2.514 2.127 ( -1.793 3.222 0.593) 3.735 2.147 ( -2.844 0.686 -1.256) 3.183 2.222 ( 1.473 1.765 0.315) 2.320 2.230 ( 1.688 0.655 -0.584) 1.903 2.327 ( 2.581 0.669 0.509) 2.714 2.345 ( 2.884 -0.033 -1.630) 3.313 2.389 ( -1.125 -1.270 1.445) 2.229 2.424 ( 0.098 -0.936 -2.552) 2.720 2.430 ( 0.387 0.620 2.699) 2.796 2.456 ( -1.166 1.600 -0.379) 2.015 2.470 ( -1.360 1.121 0.512) 1.835 2.494 ( 1.252 0.006 -1.863) 2.245 2.558 ( -0.830 -2.789 0.333) 2.929 2.565 ( 0.725 -1.059 -0.377) 1.338 2.636 ( 1.908 -0.682 1.203) 2.356 2.655 ( 2.710 -1.222 -1.186) 3.201 2.758 ( 0.079 -1.829 3.787) 4.207 2.811 ( 0.947 -4.947 -2.207) 5.499 3.125 ( 0.005 2.265 0.125) 2.268 3.127 ( 0.088 2.218 -0.105) 2.222 3.160 ( -1.020 4.296 1.901) 4.808 3.209 ( -3.758 5.338 -3.599) 7.455 3.304 ( 0.513 -0.574 0.479) 0.906 3.315 ( 0.780 -0.504 -0.522) 1.065 3.325 ( 0.418 -0.428 1.323) 1.452 3.361 ( 0.225 -0.541 -2.820) 2.880 3.460 ( 0.634 -1.370 1.696) 2.271 3.487 ( -0.218 -1.740 -1.035) 2.037 3.581 ( -0.844 -2.798 3.534) 4.586 3.623 ( -1.522 -2.668 -1.459) 3.401 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 7.933 1.116 2.324) 8.341 0.493 ( 4.586 2.881 -2.848) 6.119 0.542 ( 7.799 1.929 1.388) 8.153 0.596 ( 0.613 3.596 -1.999) 4.160 0.632 ( -3.150 0.665 -1.797) 3.687 0.649 ( -0.161 -1.325 -3.377) 3.631 0.721 ( -6.461 -0.158 2.432) 6.905 0.768 ( -3.698 2.181 -2.275) 4.859 0.817 ( 1.062 0.438 4.161) 4.316 0.850 ( -0.312 2.397 3.927) 4.611 0.873 ( 1.192 2.617 -0.938) 3.024 0.887 ( 0.211 4.078 0.259) 4.092 0.920 ( 3.813 3.544 2.027) 5.586 0.964 ( 0.786 2.952 -2.695) 4.074 1.011 ( 0.981 -1.465 -0.637) 1.874 1.026 ( 0.175 -1.634 -2.327) 2.849 1.106 ( 3.106 7.192 2.100) 8.110 1.131 ( -0.181 -0.912 1.891) 2.108 1.146 ( 1.991 5.397 -1.211) 5.879 1.157 ( 1.549 2.713 -1.637) 3.527 1.179 ( 1.240 3.898 0.162) 4.094 1.187 ( 0.953 2.031 -0.742) 2.363 1.213 ( -2.956 0.218 4.221) 5.158 1.243 ( -3.984 -1.358 0.459) 4.234 1.254 ( -0.137 1.223 1.859) 2.229 1.264 ( -3.363 -0.732 -0.394) 3.464 1.353 ( 2.971 1.910 -2.883) 4.560 1.361 ( 1.219 0.037 -3.803) 3.994 1.459 ( 2.716 6.141 2.760) 7.260 1.511 ( 0.140 4.635 -3.009) 5.528 1.593 ( -4.876 4.628 1.678) 6.929 1.630 ( -5.620 4.246 -2.664) 7.531 1.747 ( -0.172 -0.678 1.926) 2.049 1.749 ( -0.549 -0.817 1.763) 2.019 1.834 ( 0.097 -0.967 1.066) 1.443 1.852 ( -1.001 -1.338 -0.787) 1.847 1.953 ( 0.967 -3.633 -0.179) 3.764 1.958 ( 0.104 -2.891 -0.684) 2.973 1.994 ( -0.417 -1.528 1.738) 2.351 2.018 ( -1.979 -1.055 -0.766) 2.370 2.086 ( 0.866 3.024 0.892) 3.270 2.102 ( -0.146 3.249 -0.029) 3.253 2.115 ( -0.089 3.641 -1.028) 3.784 2.122 ( -0.445 3.725 -1.080) 3.904 2.278 ( 3.622 0.098 1.002) 3.759 2.295 ( 4.230 0.625 -0.810) 4.352 2.341 ( -1.280 -1.264 1.331) 2.238 2.366 ( 0.301 -0.655 -0.523) 0.890 2.377 ( -0.053 0.284 -0.004) 0.289 2.401 ( -2.217 0.379 -1.714) 2.828 2.407 ( -2.666 2.029 -0.144) 3.353 2.409 ( -1.985 1.334 -0.295) 2.410 2.491 ( 2.653 0.067 2.356) 3.549 2.525 ( 0.176 -0.423 0.370) 0.589 2.549 ( 0.669 -2.219 -1.180) 2.601 2.569 ( -0.488 -1.160 -1.834) 2.224 2.669 ( 1.279 -1.091 1.287) 2.117 2.683 ( 0.045 -1.387 -0.207) 1.403 2.786 ( 2.154 -4.747 1.707) 5.485 2.816 ( -0.592 -5.877 -1.421) 6.076 3.129 ( 0.509 2.942 0.093) 2.987 3.131 ( 0.321 2.521 -0.101) 2.543 3.141 ( -0.758 3.140 0.413) 3.257 3.152 ( -1.937 3.983 -0.731) 4.489 3.317 ( 0.639 -0.767 0.925) 1.360 3.325 ( -0.086 -0.817 1.067) 1.346 3.337 ( 0.941 -0.619 -0.824) 1.396 3.355 ( -0.729 -0.674 -1.787) 2.044 3.470 ( 0.437 -1.263 0.875) 1.597 3.479 ( -0.463 -1.401 0.142) 1.482 3.577 ( 0.373 -2.022 0.929) 2.256 3.593 ( -1.281 -2.123 -0.815) 2.610 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 7.791 2.718) 8.252 0.514 ( 0.000 8.088 -2.506) 8.467 0.596 ( 0.000 6.299 -1.081) 6.391 0.597 ( 0.000 7.717 -1.926) 7.954 0.765 ( 0.000 6.887 6.555) 9.508 0.836 ( 0.000 6.057 2.270) 6.468 0.845 ( 0.000 5.313 3.377) 6.295 0.877 ( 0.000 4.163 -2.013) 4.624 0.878 ( 0.000 2.514 -4.135) 4.839 0.895 ( 0.000 4.922 -1.420) 5.122 0.931 ( 0.000 3.031 -3.625) 4.726 0.944 ( 0.000 3.278 -2.499) 4.122 0.989 ( 0.000 8.047 0.868) 8.093 1.016 ( 0.000 3.274 -1.361) 3.546 1.052 ( 0.000 1.936 2.700) 3.323 1.079 ( 0.000 -1.210 0.690) 1.393 1.117 ( 0.000 7.294 3.375) 8.037 1.131 ( 0.000 5.453 2.087) 5.839 1.171 ( 0.000 7.118 -1.198) 7.218 1.183 ( 0.000 3.103 -2.221) 3.815 1.218 ( 0.000 1.463 4.213) 4.460 1.231 ( 0.000 -2.021 0.463) 2.074 1.244 ( 0.000 0.465 -1.118) 1.210 1.299 ( 0.000 1.423 -1.322) 1.943 1.317 ( 0.000 5.982 -0.476) 6.001 1.343 ( 0.000 3.612 -6.159) 7.141 1.374 ( 0.000 -1.894 1.657) 2.516 1.400 ( 0.000 1.428 -0.980) 1.732 1.490 ( 0.000 -0.418 4.234) 4.255 1.550 ( 0.000 -2.954 -1.622) 3.370 1.565 ( 0.000 -5.187 0.080) 5.188 1.565 ( 0.000 -5.304 0.286) 5.312 1.732 ( 0.000 0.257 0.766) 0.808 1.745 ( 0.000 0.910 -0.505) 1.041 1.791 ( 0.000 -2.738 1.607) 3.175 1.834 ( 0.000 -1.138 -2.536) 2.780 1.869 ( 0.000 0.392 0.267) 0.474 1.874 ( 0.000 0.694 -0.295) 0.754 2.019 ( 0.000 -5.509 3.348) 6.447 2.068 ( 0.000 -5.353 -2.113) 5.755 2.186 ( 0.000 4.868 0.079) 4.869 2.194 ( 0.000 5.172 -0.831) 5.239 2.225 ( 0.000 4.649 1.208) 4.803 2.235 ( 0.000 4.195 -0.014) 4.195 2.289 ( 0.000 1.019 0.279) 1.057 2.299 ( 0.000 0.939 -0.183) 0.957 2.315 ( 0.000 1.603 -0.648) 1.730 2.316 ( 0.000 2.744 -1.183) 2.988 2.355 ( 0.000 -2.426 0.866) 2.576 2.365 ( 0.000 -3.404 -0.296) 3.417 2.417 ( 0.000 -1.516 2.918) 3.288 2.451 ( 0.000 -1.719 0.521) 1.797 2.460 ( 0.000 0.071 -0.322) 0.330 2.468 ( 0.000 0.021 -2.478) 2.479 2.535 ( 0.000 -0.242 0.177) 0.300 2.545 ( 0.000 0.373 -0.830) 0.910 2.627 ( 0.000 2.406 0.141) 2.411 2.632 ( 0.000 2.479 -0.217) 2.489 2.761 ( 0.000 -0.846 1.491) 1.714 2.782 ( 0.000 0.490 -0.818) 0.954 3.162 ( 0.000 1.267 0.278) 1.297 3.170 ( 0.000 1.443 -0.692) 1.601 3.244 ( 0.000 1.785 3.460) 3.893 3.282 ( 0.000 -0.834 -0.312) 0.891 3.289 ( 0.000 -0.750 -0.077) 0.754 3.309 ( 0.000 -0.492 0.460) 0.674 3.331 ( 0.000 0.860 -4.327) 4.411 3.340 ( 0.000 -0.489 -1.759) 1.826 3.414 ( 0.000 -2.044 1.897) 2.788 3.440 ( 0.000 -2.612 -1.039) 2.811 3.522 ( 0.000 -3.063 3.790) 4.873 3.571 ( 0.000 -3.407 -1.881) 3.892 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.560 8.355 3.363) 9.024 0.522 ( 1.369 8.359 3.653) 9.224 0.568 ( -0.893 6.429 -3.681) 7.461 0.624 ( 2.919 6.899 -5.208) 9.124 0.749 ( -2.464 3.819 4.250) 6.222 0.767 ( -3.761 3.072 0.246) 4.863 0.794 ( -5.459 3.057 -2.888) 6.891 0.838 ( -1.427 3.048 -3.864) 5.124 0.891 ( -0.585 3.351 2.836) 4.429 0.908 ( 1.356 4.279 2.082) 4.948 0.937 ( -1.771 2.478 1.327) 3.323 0.957 ( -0.751 3.027 -0.580) 3.172 0.978 ( 1.558 1.716 -0.138) 2.322 1.015 ( 1.377 4.136 -3.179) 5.395 1.051 ( -1.445 5.624 2.682) 6.396 1.071 ( -1.847 2.500 0.976) 3.258 1.115 ( 0.581 2.148 -1.675) 2.786 1.131 ( 0.952 0.192 -1.977) 2.203 1.183 ( -0.063 2.447 1.914) 3.107 1.200 ( -1.550 -0.106 1.655) 2.270 1.230 ( 1.588 4.113 1.230) 4.578 1.243 ( 0.941 -0.425 2.546) 2.747 1.273 ( 2.759 5.034 -0.159) 5.743 1.300 ( -2.504 0.097 -1.764) 3.065 1.308 ( -1.308 0.298 -2.461) 2.803 1.331 ( 2.665 4.111 -1.757) 5.205 1.345 ( 0.449 6.647 1.866) 6.918 1.391 ( 1.266 7.433 -3.032) 8.127 1.503 ( 1.728 1.354 3.423) 4.067 1.557 ( 0.826 0.707 -2.008) 2.284 1.641 ( 4.330 -4.614 0.485) 6.346 1.648 ( 4.737 -4.388 -0.133) 6.459 1.730 ( 0.128 -0.256 0.828) 0.876 1.740 ( -0.270 -0.425 0.174) 0.532 1.796 ( 0.192 -1.768 0.392) 1.822 1.817 ( -1.320 -1.231 -1.083) 2.105 1.873 ( 1.500 -0.358 1.269) 1.997 1.897 ( 1.844 -0.362 -1.467) 2.384 2.034 ( 0.525 -3.236 2.125) 3.906 2.067 ( -0.719 -3.725 -1.384) 4.038 2.157 ( -3.025 5.977 0.197) 6.702 2.172 ( -2.200 5.545 -1.584) 6.173 2.211 ( -1.038 3.149 0.544) 3.360 2.215 ( -1.021 3.722 0.251) 3.868 2.256 ( -0.970 1.990 0.881) 2.383 2.267 ( -0.255 2.199 -0.340) 2.240 2.317 ( -0.895 -2.147 0.638) 2.412 2.335 ( 1.019 -0.630 -0.979) 1.547 2.364 ( 0.263 -1.074 0.117) 1.112 2.377 ( 0.401 -2.428 -0.802) 2.588 2.442 ( 1.918 -2.260 2.927) 4.166 2.471 ( 1.256 0.113 -0.037) 1.262 2.476 ( 1.420 -0.034 0.030) 1.421 2.494 ( 1.741 -0.507 -2.272) 2.907 2.515 ( -1.835 0.216 0.556) 1.930 2.532 ( -1.141 -0.606 -1.254) 1.801 2.642 ( 1.319 1.681 0.284) 2.156 2.647 ( 1.450 1.631 -0.258) 2.198 2.742 ( -1.595 -0.664 1.432) 2.244 2.761 ( -1.778 0.353 -0.706) 1.945 3.164 ( 0.247 1.319 0.275) 1.370 3.172 ( 0.194 1.505 -0.621) 1.639 3.227 ( -1.439 1.870 2.198) 3.225 3.261 ( -2.548 0.285 -1.443) 2.942 3.289 ( 0.275 -0.856 0.519) 1.038 3.305 ( -0.056 -0.520 -0.392) 0.654 3.319 ( -0.072 -0.064 0.146) 0.175 3.347 ( -0.093 -0.718 -2.406) 2.512 3.424 ( 0.776 -1.949 1.154) 2.394 3.442 ( 0.145 -2.397 -0.582) 2.471 3.522 ( 0.057 -2.790 2.699) 3.882 3.561 ( -0.904 -3.124 -1.619) 3.633 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 3.146 5.624 4.255) 7.723 0.566 ( 0.392 2.308 -0.705) 2.445 0.598 ( 3.321 4.309 0.033) 5.440 0.639 ( -4.154 5.324 -0.007) 6.753 0.671 ( -3.445 2.427 -3.848) 5.707 0.711 ( -0.875 2.631 0.335) 2.793 0.730 ( 0.312 2.697 -1.545) 3.124 0.795 ( -3.087 1.690 -2.333) 4.222 0.869 ( -0.238 3.284 3.568) 4.855 0.900 ( -0.885 1.877 3.448) 4.024 0.928 ( 1.048 3.024 -2.087) 3.820 0.954 ( -0.228 2.593 -1.177) 2.857 1.019 ( -0.602 4.533 -0.331) 4.585 1.026 ( -0.954 3.292 -0.573) 3.475 1.042 ( 2.665 4.515 -0.157) 5.245 1.056 ( 0.573 3.913 -0.134) 3.957 1.093 ( -1.018 -0.636 1.472) 1.900 1.123 ( -3.219 -1.495 0.301) 3.562 1.164 ( 1.300 -1.952 -0.524) 2.403 1.189 ( -0.812 -1.068 -1.496) 2.010 1.246 ( 0.428 2.021 1.484) 2.544 1.258 ( -0.682 0.294 1.076) 1.307 1.268 ( 1.094 4.187 0.325) 4.340 1.286 ( -0.583 2.690 -0.747) 2.852 1.332 ( 1.752 4.586 2.120) 5.348 1.356 ( -0.349 4.572 1.923) 4.972 1.389 ( 2.268 6.871 -2.206) 7.564 1.414 ( -0.011 6.314 -2.345) 6.735 1.576 ( 5.078 4.377 1.563) 6.884 1.607 ( 3.948 2.768 -1.842) 5.161 1.657 ( -1.893 1.392 0.879) 2.508 1.674 ( -1.721 -0.322 -1.005) 2.019 1.737 ( 0.161 -0.104 1.205) 1.220 1.743 ( 0.124 -0.816 0.638) 1.043 1.806 ( 0.430 -1.498 -0.654) 1.690 1.812 ( 0.570 -2.061 -1.230) 2.467 1.923 ( 2.993 0.575 0.585) 3.103 1.933 ( 1.719 1.016 -0.383) 2.033 1.998 ( -3.264 2.098 1.355) 4.110 2.010 ( -4.063 0.655 -0.042) 4.116 2.140 ( 1.151 1.865 0.291) 2.211 2.156 ( 0.526 1.627 -1.376) 2.195 2.188 ( -0.934 1.867 0.319) 2.112 2.198 ( -0.986 2.455 -0.605) 2.714 2.263 ( 1.275 -0.113 1.817) 2.223 2.293 ( -1.481 -2.130 2.217) 3.413 2.297 ( 2.639 0.065 -1.573) 3.073 2.341 ( -1.008 -1.764 -2.993) 3.618 2.380 ( 1.637 -0.706 0.023) 1.783 2.384 ( 1.066 -0.832 -0.272) 1.379 2.434 ( -2.726 -0.580 1.555) 3.192 2.451 ( -3.355 1.494 -0.470) 3.703 2.491 ( 1.005 -0.134 1.472) 1.787 2.500 ( 0.191 0.408 1.480) 1.547 2.525 ( 1.160 -2.630 -1.963) 3.481 2.531 ( 0.510 -1.357 -1.676) 2.217 2.671 ( 1.459 1.104 0.477) 1.891 2.679 ( 1.304 0.899 -0.445) 1.645 2.713 ( -1.029 -1.087 1.163) 1.896 2.725 ( -1.679 -0.701 -0.300) 1.844 3.174 ( 0.796 1.462 0.224) 1.679 3.180 ( 0.632 1.618 -0.420) 1.787 3.199 ( -1.194 1.771 0.685) 2.244 3.210 ( -2.114 1.399 -0.646) 2.616 3.297 ( 0.444 -1.084 0.938) 1.501 3.304 ( -0.249 -1.121 0.895) 1.456 3.324 ( 0.604 -0.544 -0.775) 1.123 3.338 ( -0.717 -0.827 -1.661) 1.990 3.437 ( 0.469 -1.873 0.656) 2.039 3.443 ( -0.125 -2.001 0.189) 2.014 3.527 ( 0.483 -2.579 0.708) 2.717 3.541 ( -0.926 -2.705 -0.764) 2.960 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 7.383 1.556) 7.545 0.665 ( 0.000 6.425 -4.271) 7.715 0.698 ( 0.000 3.324 0.719) 3.401 0.725 ( 0.000 4.109 -2.084) 4.607 0.842 ( 0.000 1.607 3.632) 3.972 0.899 ( 0.000 2.060 -1.426) 2.505 0.938 ( 0.000 2.386 0.457) 2.429 0.939 ( 0.000 4.474 1.198) 4.631 0.977 ( 0.000 1.560 0.794) 1.751 0.989 ( 0.000 3.881 0.509) 3.914 1.003 ( 0.000 2.507 -0.605) 2.579 1.005 ( 0.000 -0.340 -0.191) 0.390 1.053 ( 0.000 -0.906 -0.662) 1.122 1.056 ( 0.000 1.114 0.846) 1.399 1.073 ( 0.000 3.612 0.891) 3.720 1.111 ( 0.000 1.357 -1.820) 2.270 1.159 ( 0.000 1.041 1.256) 1.631 1.184 ( 0.000 -0.698 0.798) 1.060 1.209 ( 0.000 0.989 -0.700) 1.212 1.239 ( 0.000 -0.712 -1.801) 1.937 1.271 ( 0.000 4.285 2.175) 4.806 1.302 ( 0.000 4.249 2.960) 5.178 1.317 ( 0.000 6.110 -2.704) 6.682 1.351 ( 0.000 2.200 -1.452) 2.636 1.362 ( 0.000 0.470 2.137) 2.188 1.367 ( 0.000 8.327 1.063) 8.395 1.417 ( 0.000 -5.025 1.963) 5.395 1.461 ( 0.000 -1.527 -3.221) 3.565 1.470 ( 0.000 -0.319 0.331) 0.460 1.503 ( 0.000 -3.526 -4.106) 5.412 1.557 ( 0.000 7.680 -0.608) 7.704 1.559 ( 0.000 10.011 -0.713) 10.036 1.732 ( 0.000 -0.470 1.475) 1.548 1.741 ( 0.000 -1.431 1.057) 1.779 1.773 ( 0.000 0.158 1.278) 1.288 1.810 ( 0.000 -1.672 -2.525) 3.028 1.895 ( 0.000 -1.958 1.240) 2.318 1.895 ( 0.000 1.492 0.751) 1.670 1.919 ( 0.000 -0.678 1.545) 1.687 1.960 ( 0.000 -4.215 -2.236) 4.771 2.218 ( 0.000 -5.584 0.254) 5.590 2.220 ( 0.000 -5.875 -0.058) 5.875 2.278 ( 0.000 1.305 1.264) 1.817 2.282 ( 0.000 1.946 0.646) 2.050 2.297 ( 0.000 2.604 0.254) 2.616 2.308 ( 0.000 0.102 0.469) 0.480 2.331 ( 0.000 -1.165 0.324) 1.209 2.344 ( 0.000 3.107 -0.310) 3.123 2.346 ( 0.000 3.276 -0.827) 3.379 2.356 ( 0.000 0.004 -1.656) 1.656 2.398 ( 0.000 1.211 0.184) 1.225 2.403 ( 0.000 -0.887 -0.004) 0.887 2.508 ( 0.000 3.312 -0.267) 3.323 2.509 ( 0.000 2.824 -0.714) 2.913 2.551 ( 0.000 0.929 0.424) 1.021 2.558 ( 0.000 0.156 -0.311) 0.348 2.712 ( 0.000 5.585 0.442) 5.603 2.721 ( 0.000 5.850 -0.518) 5.873 2.763 ( 0.000 1.663 1.884) 2.513 2.791 ( 0.000 1.030 -1.256) 1.624 3.171 ( 0.000 -0.374 0.347) 0.510 3.179 ( 0.000 -0.414 -0.679) 0.795 3.248 ( 0.000 -1.257 1.135) 1.694 3.260 ( 0.000 -1.563 -0.495) 1.640 3.280 ( 0.000 -0.050 1.275) 1.276 3.292 ( 0.000 -1.280 1.043) 1.651 3.324 ( 0.000 -1.505 -1.311) 1.996 3.331 ( 0.000 -0.837 -2.892) 3.010 3.371 ( 0.000 -1.840 1.136) 2.162 3.387 ( 0.000 -2.173 -0.750) 2.299 3.465 ( 0.000 -2.447 2.857) 3.761 3.504 ( 0.000 -2.938 -1.669) 3.379 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.126 5.936 0.485) 5.957 0.643 ( 0.295 3.992 -1.013) 4.129 0.708 ( -1.498 5.733 1.403) 6.089 0.733 ( 1.103 3.006 -2.329) 3.959 0.808 ( -2.936 2.881 3.909) 5.675 0.841 ( -4.014 3.635 -0.729) 5.464 0.882 ( -6.053 4.860 -2.393) 8.122 0.905 ( -2.570 2.470 -4.292) 5.579 0.948 ( -1.798 1.800 3.235) 4.116 0.969 ( -0.627 1.316 0.887) 1.706 0.990 ( -0.084 1.943 -0.393) 1.984 1.006 ( 0.356 2.983 -1.931) 3.571 1.058 ( 1.064 3.467 2.358) 4.326 1.084 ( 2.004 2.402 0.315) 3.144 1.104 ( 0.758 0.156 3.406) 3.493 1.121 ( -1.048 1.495 1.652) 2.463 1.146 ( -3.896 1.082 -1.488) 4.309 1.161 ( 0.914 1.475 -2.089) 2.715 1.189 ( -1.419 3.200 -0.103) 3.502 1.208 ( -1.482 4.065 -1.252) 4.504 1.253 ( -0.018 0.666 1.038) 1.234 1.280 ( -0.324 1.965 -0.847) 2.164 1.322 ( -1.721 2.865 0.433) 3.370 1.328 ( -0.390 1.620 -0.103) 1.670 1.364 ( 0.807 1.326 3.592) 3.913 1.413 ( 1.152 2.539 -1.362) 3.103 1.463 ( 2.578 -1.925 -0.912) 3.345 1.487 ( 1.178 -4.319 -2.982) 5.378 1.526 ( 5.337 -2.088 2.299) 6.174 1.566 ( 5.718 -0.031 -1.398) 5.886 1.595 ( 4.201 5.527 -0.257) 6.948 1.607 ( 3.860 8.981 -0.876) 9.815 1.735 ( -0.533 -0.710 1.178) 1.475 1.738 ( -0.545 -0.063 1.027) 1.164 1.773 ( 0.425 -0.730 0.562) 1.014 1.787 ( -1.115 -0.739 -1.279) 1.851 1.897 ( 1.664 1.066 0.674) 2.088 1.918 ( 2.071 1.200 -1.202) 2.678 1.960 ( 2.271 -2.779 1.395) 3.851 1.979 ( 1.629 -4.017 -0.921) 4.431 2.184 ( -2.379 -5.164 0.696) 5.728 2.199 ( -1.997 -5.146 -0.929) 5.598 2.264 ( -2.696 2.792 1.353) 4.110 2.280 ( -1.159 3.974 -0.492) 4.169 2.291 ( 0.287 2.112 0.597) 2.214 2.299 ( -0.528 1.539 0.273) 1.650 2.325 ( -0.606 0.477 0.414) 0.875 2.336 ( -0.475 -0.329 -0.342) 0.671 2.358 ( 0.283 2.333 0.324) 2.372 2.366 ( 1.366 1.992 -0.502) 2.467 2.392 ( -0.362 -0.187 0.088) 0.417 2.405 ( 0.753 -3.041 -1.342) 3.408 2.510 ( 0.090 2.196 -0.153) 2.204 2.516 ( 0.012 1.784 -0.802) 1.956 2.541 ( -0.762 1.340 0.524) 1.629 2.546 ( -0.890 0.818 0.073) 1.211 2.716 ( 0.346 5.167 0.503) 5.203 2.726 ( 0.408 5.388 -0.543) 5.431 2.756 ( -0.664 2.284 1.616) 2.876 2.781 ( -0.987 1.702 -1.136) 2.272 3.173 ( 0.286 -0.388 0.356) 0.599 3.182 ( 0.279 -0.397 -0.665) 0.823 3.237 ( -1.129 -0.903 0.902) 1.704 3.249 ( -1.310 -1.175 -0.624) 1.867 3.272 ( -0.273 -0.661 1.164) 1.366 3.287 ( -0.451 -1.253 0.637) 1.476 3.312 ( -0.639 -0.998 -0.959) 1.525 3.325 ( -0.398 -1.777 -1.574) 2.407 3.384 ( 0.841 -1.795 0.544) 2.056 3.394 ( 0.551 -1.875 -0.499) 2.017 3.467 ( 0.214 -2.471 2.125) 3.266 3.499 ( -0.541 -2.804 -1.404) 3.183 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.418 5.269 2.574) 5.879 0.649 ( -1.895 5.773 2.096) 6.427 0.694 ( 1.251 4.632 1.666) 5.078 0.717 ( -1.251 3.214 -1.900) 3.937 0.756 ( -1.328 3.095 3.272) 4.695 0.781 ( -3.416 6.321 -3.145) 7.843 0.817 ( 0.784 4.881 -5.252) 7.213 0.849 ( -2.434 3.277 -5.842) 7.127 0.929 ( 0.076 3.000 4.250) 5.203 0.948 ( -1.416 3.211 2.436) 4.272 0.998 ( 0.249 2.785 -0.302) 2.812 1.007 ( -0.556 2.238 -0.864) 2.462 1.055 ( 0.214 -1.031 2.653) 2.854 1.078 ( -1.951 -0.165 0.947) 2.175 1.103 ( 0.396 -1.152 -0.875) 1.500 1.117 ( -0.937 -0.485 -1.032) 1.475 1.140 ( 1.598 4.366 -0.357) 4.663 1.147 ( 0.387 5.795 -0.568) 5.836 1.170 ( -0.484 4.072 -0.335) 4.114 1.190 ( -1.338 3.673 -2.843) 4.834 1.270 ( 1.306 0.015 1.742) 2.177 1.288 ( 0.321 -0.842 0.244) 0.934 1.294 ( -0.483 2.707 2.245) 3.550 1.312 ( -1.028 3.133 0.544) 3.342 1.391 ( 1.494 1.019 1.702) 2.483 1.413 ( -0.668 1.337 -0.480) 1.569 1.488 ( 0.593 -1.057 -1.002) 1.573 1.497 ( -0.185 -1.528 -1.798) 2.367 1.629 ( 3.406 -2.262 2.702) 4.901 1.647 ( 1.825 1.776 1.875) 3.163 1.675 ( 2.481 5.201 -1.018) 5.852 1.688 ( 2.571 1.737 -1.677) 3.527 1.715 ( 0.821 -0.936 1.063) 1.637 1.733 ( -0.463 -0.436 -0.361) 0.731 1.773 ( 0.044 -1.115 -1.178) 1.622 1.786 ( -0.083 -0.975 -2.217) 2.423 1.951 ( 3.038 -0.396 1.617) 3.464 1.974 ( 2.377 0.152 -0.165) 2.387 1.984 ( 0.880 -2.160 1.117) 2.586 2.007 ( 0.467 -2.789 -1.066) 3.022 2.148 ( -0.595 -2.578 0.821) 2.770 2.168 ( -0.490 -1.709 -1.327) 2.219 2.186 ( -3.839 2.942 1.255) 4.997 2.212 ( -4.058 3.445 -1.601) 5.559 2.304 ( 0.659 2.117 0.647) 2.310 2.308 ( 0.529 1.740 0.536) 1.896 2.324 ( 0.290 1.933 0.736) 2.088 2.332 ( -0.254 -0.280 -0.262) 0.460 2.364 ( 0.784 0.893 0.133) 1.195 2.377 ( -0.115 1.558 -1.055) 1.885 2.393 ( 0.274 -1.869 0.623) 1.989 2.409 ( -0.903 -3.514 -1.117) 3.796 2.509 ( 0.259 1.303 0.158) 1.337 2.513 ( 0.082 1.723 -0.211) 1.737 2.529 ( -0.458 1.431 0.403) 1.556 2.533 ( -0.642 1.185 -0.064) 1.350 2.725 ( 0.569 4.138 0.616) 4.222 2.734 ( 0.079 3.671 -0.116) 3.674 2.744 ( -0.046 3.977 0.529) 4.013 2.759 ( -1.094 3.152 -0.799) 3.431 3.184 ( 0.822 -0.475 0.324) 1.003 3.191 ( 0.636 -0.415 -0.571) 0.950 3.210 ( -1.306 -0.537 0.406) 1.469 3.217 ( -1.515 -0.429 -0.427) 1.631 3.273 ( 0.210 -1.292 0.997) 1.646 3.279 ( -0.389 -1.450 0.806) 1.704 3.308 ( 0.173 -1.390 -0.798) 1.612 3.316 ( -0.524 -1.734 -1.259) 2.206 3.397 ( 0.482 -1.745 0.461) 1.868 3.401 ( 0.078 -1.698 0.112) 1.703 3.474 ( 0.481 -2.518 0.604) 2.633 3.486 ( -0.692 -2.603 -0.652) 2.771 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 -0.073 -0.949) 0.952 0.734 ( 0.000 0.204 -0.760) 0.787 0.760 ( 0.000 6.366 1.904) 6.645 0.828 ( 0.000 5.762 -4.825) 7.516 0.862 ( 0.000 0.418 3.206) 3.233 0.903 ( 0.000 -2.419 0.855) 2.566 0.942 ( 0.000 -0.216 -0.287) 0.359 0.955 ( 0.000 -1.617 -1.335) 2.097 0.973 ( 0.000 -0.933 0.873) 1.278 1.007 ( 0.000 0.675 -1.025) 1.227 1.017 ( 0.000 2.171 2.969) 3.678 1.035 ( 0.000 0.450 0.784) 0.904 1.069 ( 0.000 0.883 2.064) 2.245 1.090 ( 0.000 1.856 0.648) 1.965 1.111 ( 0.000 0.171 -1.093) 1.107 1.113 ( 0.000 -0.925 -1.223) 1.534 1.175 ( 0.000 -0.917 -0.859) 1.257 1.208 ( 0.000 2.775 -3.280) 4.297 1.264 ( 0.000 0.827 1.268) 1.514 1.269 ( 0.000 2.121 0.543) 2.189 1.298 ( 0.000 -3.630 2.147) 4.218 1.314 ( 0.000 -4.946 0.874) 5.023 1.331 ( 0.000 3.429 2.212) 4.081 1.364 ( 0.000 1.900 -1.277) 2.289 1.379 ( 0.000 3.508 -1.302) 3.741 1.425 ( 0.000 -0.669 -6.023) 6.060 1.457 ( 0.000 2.089 3.609) 4.170 1.512 ( 0.000 5.095 -2.373) 5.620 1.561 ( 0.000 9.412 0.171) 9.413 1.564 ( 0.000 9.023 -0.126) 9.024 1.658 ( 0.000 1.195 4.387) 4.547 1.696 ( 0.000 -2.997 -0.122) 2.999 1.701 ( 0.000 -2.906 -0.002) 2.906 1.719 ( 0.000 2.459 -2.797) 3.724 1.766 ( 0.000 -0.586 2.119) 2.199 1.769 ( 0.000 -1.398 0.500) 1.485 1.844 ( 0.000 -0.909 0.703) 1.149 1.883 ( 0.000 -2.377 -2.739) 3.626 1.940 ( 0.000 2.637 0.768) 2.746 1.954 ( 0.000 2.438 -0.713) 2.540 2.065 ( 0.000 -8.297 0.043) 8.297 2.066 ( 0.000 -8.173 -0.046) 8.173 2.295 ( 0.000 1.224 2.082) 2.415 2.300 ( 0.000 1.224 0.673) 1.397 2.316 ( 0.000 0.420 0.335) 0.537 2.343 ( 0.000 -0.149 -1.186) 1.196 2.347 ( 0.000 1.585 -0.358) 1.625 2.354 ( 0.000 2.080 -1.751) 2.719 2.395 ( 0.000 1.409 0.325) 1.447 2.402 ( 0.000 1.624 -0.575) 1.723 2.418 ( 0.000 1.150 0.955) 1.494 2.428 ( 0.000 1.163 -0.167) 1.174 2.519 ( 0.000 -2.280 0.620) 2.363 2.531 ( 0.000 -2.117 -0.729) 2.239 2.576 ( 0.000 2.006 0.134) 2.011 2.578 ( 0.000 2.153 -0.009) 2.153 2.839 ( 0.000 5.229 0.504) 5.254 2.844 ( 0.000 6.341 0.631) 6.373 2.848 ( 0.000 4.241 -0.495) 4.270 2.855 ( 0.000 6.470 -0.569) 6.495 3.150 ( 0.000 -1.668 0.375) 1.709 3.158 ( 0.000 -1.647 -0.567) 1.742 3.201 ( 0.000 -2.994 0.560) 3.046 3.211 ( 0.000 -3.076 -0.616) 3.137 3.248 ( 0.000 -2.670 1.131) 2.900 3.266 ( 0.000 -3.188 -0.864) 3.303 3.284 ( 0.000 0.008 1.049) 1.049 3.304 ( 0.000 -1.093 -1.178) 1.607 3.350 ( 0.000 -0.268 0.457) 0.529 3.362 ( 0.000 -0.515 -1.064) 1.182 3.426 ( 0.000 -1.142 1.855) 2.178 3.452 ( 0.000 -2.036 -1.137) 2.332 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -0.234 4.195 -0.233) 4.208 0.738 ( -0.032 4.070 -2.248) 4.650 0.758 ( 0.857 2.143 2.424) 3.347 0.811 ( -1.467 3.130 -1.595) 3.807 0.853 ( -1.140 1.560 0.992) 2.172 0.909 ( -1.348 1.056 -2.315) 2.879 0.914 ( 0.045 -0.186 1.488) 1.500 0.935 ( -0.970 0.739 -0.769) 1.441 0.975 ( -1.715 0.133 2.390) 2.945 0.989 ( -0.008 -1.860 0.256) 1.878 1.011 ( 0.150 1.816 0.347) 1.855 1.034 ( -0.321 1.577 -0.040) 1.609 1.084 ( 0.562 0.749 1.121) 1.461 1.092 ( 0.162 -2.148 0.043) 2.155 1.119 ( 0.590 0.022 0.030) 0.591 1.143 ( -0.319 0.358 -2.632) 2.675 1.168 ( 0.247 1.755 1.869) 2.576 1.212 ( 0.303 2.681 -2.929) 3.982 1.254 ( -0.118 1.136 2.736) 2.965 1.274 ( -1.592 -1.328 0.997) 2.300 1.293 ( 0.241 2.648 1.086) 2.872 1.314 ( 1.471 2.418 -1.536) 3.220 1.357 ( 1.818 -3.569 -0.787) 4.082 1.366 ( -0.358 0.563 -1.983) 2.092 1.406 ( -0.344 0.304 1.165) 1.252 1.413 ( 1.408 5.802 2.011) 6.300 1.432 ( -3.027 3.133 -0.393) 4.374 1.476 ( 1.657 2.605 -3.403) 4.595 1.535 ( -1.425 4.820 1.488) 5.242 1.566 ( -0.341 2.424 -2.000) 3.161 1.684 ( 0.960 -0.669 2.974) 3.196 1.700 ( 0.239 -1.075 2.361) 2.606 1.711 ( 0.648 -2.087 -0.370) 2.217 1.748 ( 0.921 1.568 -1.260) 2.212 1.761 ( 0.760 -0.622 0.769) 1.247 1.785 ( 0.439 -0.481 -0.940) 1.144 1.859 ( 1.016 -2.726 0.138) 2.912 1.883 ( 0.395 -2.964 -2.223) 3.726 1.936 ( -1.074 -2.454 0.926) 2.834 1.947 ( -0.759 -2.463 -0.346) 2.600 2.085 ( 3.028 -1.404 0.651) 3.401 2.098 ( 3.124 -2.187 -0.804) 3.897 2.291 ( -0.313 1.544 1.788) 2.383 2.308 ( 0.376 0.860 -0.030) 0.940 2.319 ( 0.414 0.620 0.684) 1.012 2.343 ( -0.523 0.882 -0.887) 1.356 2.348 ( -0.590 1.461 -0.441) 1.636 2.357 ( 0.231 2.205 -1.225) 2.533 2.378 ( -1.161 0.778 0.651) 1.542 2.392 ( -0.526 0.937 -0.689) 1.276 2.418 ( 0.020 1.504 0.676) 1.649 2.428 ( -0.001 1.562 -0.168) 1.571 2.515 ( -0.138 -1.566 0.573) 1.673 2.527 ( -0.272 -1.626 -0.648) 1.771 2.569 ( -0.766 1.625 0.226) 1.811 2.572 ( -0.634 1.603 -0.091) 1.726 2.836 ( -0.268 5.553 0.389) 5.573 2.838 ( -0.387 5.617 0.236) 5.635 2.852 ( 0.217 5.158 -0.159) 5.164 2.856 ( 0.021 6.252 -0.415) 6.265 3.151 ( 0.101 -1.845 0.393) 1.890 3.160 ( 0.146 -1.812 -0.634) 1.926 3.195 ( -0.629 -2.885 0.670) 3.028 3.206 ( -0.507 -2.990 -0.710) 3.115 3.246 ( -0.215 -2.548 1.069) 2.771 3.262 ( -0.478 -2.322 -0.557) 2.435 3.268 ( -1.054 -1.063 0.673) 1.641 3.285 ( -1.379 -1.180 -1.004) 2.074 3.362 ( 0.892 -0.248 0.512) 1.058 3.375 ( 0.837 -0.336 -1.036) 1.374 3.425 ( -0.071 -1.399 1.620) 2.142 3.448 ( -0.430 -2.027 -0.996) 2.299 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 0.040 4.283 0.184) 4.287 0.727 ( -0.542 2.848 -0.082) 2.900 0.788 ( -0.020 3.159 -0.782) 3.255 0.799 ( 0.387 3.965 -1.477) 4.249 0.833 ( 1.184 4.412 2.856) 5.387 0.886 ( -2.691 3.002 1.002) 4.154 0.907 ( 1.029 2.931 -3.567) 4.730 0.918 ( -0.291 1.246 -1.944) 2.328 0.986 ( 0.533 -1.560 1.554) 2.266 0.992 ( 2.799 0.310 2.984) 4.103 1.013 ( -0.411 2.015 0.633) 2.151 1.027 ( -0.143 2.134 -0.045) 2.139 1.061 ( -3.075 1.439 -0.353) 3.414 1.078 ( -4.491 1.643 0.609) 4.821 1.097 ( 0.662 0.279 -0.840) 1.106 1.112 ( -0.753 0.667 0.149) 1.017 1.198 ( 1.797 0.295 0.524) 1.894 1.223 ( -0.029 1.910 -0.649) 2.018 1.233 ( -0.725 -1.412 0.328) 1.621 1.247 ( -1.140 -0.418 0.163) 1.225 1.287 ( -0.341 6.180 0.216) 6.193 1.310 ( -1.372 5.352 -2.297) 5.984 1.373 ( 0.808 -2.042 -1.325) 2.565 1.383 ( 0.458 -3.359 -2.198) 4.040 1.407 ( 1.969 4.989 2.578) 5.951 1.438 ( 2.888 4.121 -0.637) 5.073 1.460 ( -1.335 4.442 1.752) 4.958 1.489 ( -1.376 3.676 -0.476) 3.954 1.538 ( 4.421 -5.910 3.773) 8.289 1.603 ( 2.746 -5.212 -2.831) 6.536 1.667 ( -1.972 -3.402 2.098) 4.457 1.699 ( -0.164 -2.685 0.812) 2.810 1.719 ( 0.022 -1.035 0.749) 1.278 1.735 ( -2.514 -2.087 -2.879) 4.355 1.771 ( 0.601 1.101 -0.582) 1.383 1.783 ( -0.466 0.886 -1.379) 1.704 1.874 ( 1.033 -4.261 1.792) 4.737 1.897 ( -0.684 -5.571 1.084) 5.716 1.913 ( 0.446 -4.045 -0.747) 4.138 1.931 ( -0.837 -4.894 -1.037) 5.072 2.172 ( 5.128 3.751 0.637) 6.386 2.185 ( 5.178 2.820 -0.863) 5.959 2.262 ( -3.367 3.309 1.045) 4.835 2.281 ( -3.971 2.680 -1.063) 4.907 2.322 ( -0.164 0.626 0.447) 0.786 2.325 ( -0.645 1.146 0.547) 1.424 2.335 ( 0.895 0.890 0.011) 1.262 2.351 ( -0.611 0.696 -1.259) 1.563 2.380 ( 0.764 0.930 1.026) 1.582 2.391 ( -0.105 1.007 0.341) 1.068 2.416 ( 0.057 1.312 -0.172) 1.324 2.424 ( -0.467 1.366 -0.632) 1.576 2.523 ( 0.971 -0.183 0.490) 1.102 2.531 ( 0.826 -0.438 -0.456) 1.040 2.547 ( -1.321 0.774 0.367) 1.575 2.553 ( -1.167 0.622 -0.257) 1.347 2.831 ( -0.149 5.841 0.238) 5.848 2.831 ( -0.206 5.696 0.171) 5.703 2.855 ( 0.080 5.600 -0.160) 5.603 2.856 ( -0.014 5.925 -0.228) 5.930 3.155 ( 0.379 -2.333 0.313) 2.384 3.162 ( -0.088 -2.484 -0.462) 2.528 3.183 ( -0.189 -2.153 0.468) 2.211 3.192 ( -0.820 -2.352 -0.557) 2.552 3.242 ( -0.068 -1.948 0.903) 2.148 3.246 ( -0.578 -0.916 0.779) 1.334 3.259 ( -0.106 -3.006 -0.726) 3.094 3.264 ( -0.664 -2.091 -0.839) 2.348 3.378 ( 0.670 -0.057 0.390) 0.778 3.385 ( 0.072 0.042 -0.346) 0.356 3.427 ( 0.309 -1.951 0.593) 2.062 3.437 ( -0.634 -2.045 -0.517) 2.203 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 0.000 -0.410 0.323) 0.522 0.722 ( 0.000 0.410 0.323) 0.522 0.846 ( 0.000 -1.770 -0.690) 1.900 0.846 ( 0.000 1.770 -0.690) 1.900 0.894 ( 0.000 -2.995 2.695) 4.029 0.894 ( 0.000 2.995 2.695) 4.029 0.941 ( 0.000 -1.960 0.358) 1.993 0.941 ( 0.000 1.960 0.358) 1.993 0.986 ( 0.000 -1.630 -3.079) 3.484 0.986 ( 0.000 1.630 -3.079) 3.484 1.040 ( 0.000 -0.157 1.375) 1.384 1.040 ( 0.000 0.157 1.375) 1.384 1.082 ( 0.000 -1.030 -3.697) 3.838 1.082 ( 0.000 1.030 -3.697) 3.838 1.111 ( 0.000 -0.695 0.166) 0.715 1.111 ( 0.000 0.695 0.166) 0.715 1.205 ( 0.000 -3.619 3.169) 4.810 1.205 ( 0.000 3.619 3.169) 4.810 1.242 ( 0.000 -0.743 0.472) 0.880 1.242 ( 0.000 0.743 0.472) 0.880 1.285 ( 0.000 -0.867 -0.022) 0.867 1.285 ( 0.000 0.867 -0.022) 0.867 1.363 ( 0.000 -0.461 -1.105) 1.198 1.363 ( 0.000 0.461 -1.105) 1.198 1.440 ( 0.000 -1.428 -0.791) 1.633 1.440 ( 0.000 1.428 -0.791) 1.633 1.566 ( 0.000 -4.347 0.996) 4.459 1.566 ( 0.000 4.347 0.996) 4.459 1.627 ( 0.000 -1.955 0.660) 2.063 1.627 ( 0.000 1.955 0.660) 2.063 1.673 ( 0.000 -2.464 -0.746) 2.575 1.673 ( 0.000 2.464 -0.746) 2.575 1.712 ( 0.000 -0.271 -0.141) 0.305 1.712 ( 0.000 0.271 -0.141) 0.305 1.761 ( 0.000 -0.150 1.477) 1.485 1.761 ( 0.000 0.150 1.477) 1.485 1.847 ( 0.000 -0.952 -1.345) 1.648 1.847 ( 0.000 0.952 -1.345) 1.648 1.935 ( 0.000 -0.044 -0.019) 0.048 1.935 ( 0.000 0.044 -0.019) 0.048 1.994 ( 0.000 -0.182 -0.254) 0.313 1.994 ( 0.000 0.182 -0.254) 0.313 2.314 ( 0.000 -0.208 0.167) 0.267 2.314 ( 0.000 0.208 0.167) 0.267 2.335 ( 0.000 -0.671 0.208) 0.703 2.335 ( 0.000 0.671 0.208) 0.703 2.375 ( 0.000 -0.937 0.244) 0.968 2.375 ( 0.000 0.937 0.244) 0.968 2.413 ( 0.000 -0.504 -0.466) 0.686 2.413 ( 0.000 0.504 -0.466) 0.686 2.434 ( 0.000 -0.624 0.266) 0.678 2.434 ( 0.000 0.624 0.266) 0.678 2.488 ( 0.000 -0.516 -0.158) 0.539 2.488 ( 0.000 0.516 -0.158) 0.539 2.600 ( 0.000 -0.084 0.002) 0.084 2.600 ( 0.000 0.084 0.002) 0.084 2.912 ( 0.000 -0.042 -0.106) 0.114 2.912 ( 0.000 0.042 -0.106) 0.114 2.936 ( 0.000 -0.607 0.135) 0.622 2.936 ( 0.000 0.607 0.135) 0.622 3.123 ( 0.000 -0.538 -0.016) 0.538 3.123 ( 0.000 0.538 -0.016) 0.538 3.157 ( 0.000 -0.395 0.001) 0.395 3.157 ( 0.000 0.395 0.001) 0.395 3.221 ( 0.000 -0.461 -0.014) 0.461 3.221 ( 0.000 0.461 -0.014) 0.461 3.290 ( 0.000 -0.463 0.001) 0.463 3.290 ( 0.000 0.463 0.001) 0.463 3.353 ( 0.000 -0.413 -0.003) 0.413 3.353 ( 0.000 0.413 -0.003) 0.413 3.423 ( 0.000 -0.749 0.001) 0.749 3.423 ( 0.000 0.749 0.001) 0.749 ======================= Grid point 82 (35/36) ======================= q-point: ( 0.20 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 3.837 -0.153 0.247) 3.848 0.775 ( 3.837 0.153 0.247) 3.848 0.830 ( -1.033 -2.505 -1.650) 3.173 0.830 ( -1.033 2.505 -1.650) 3.173 0.875 ( -1.081 -1.419 0.639) 1.895 0.875 ( -1.081 1.419 0.639) 1.895 0.930 ( -0.364 -1.076 2.331) 2.593 0.930 ( -0.364 1.076 2.331) 2.593 0.968 ( -2.155 -0.551 -1.564) 2.720 0.968 ( -2.155 0.551 -1.564) 2.720 1.051 ( 0.680 -1.370 1.191) 1.938 1.051 ( 0.680 1.370 1.191) 1.938 1.080 ( 0.178 -1.559 -0.267) 1.592 1.080 ( 0.178 1.559 -0.267) 1.592 1.109 ( 0.607 -1.313 -1.078) 1.804 1.109 ( 0.607 1.313 -1.078) 1.804 1.218 ( 0.422 -2.442 0.903) 2.638 1.218 ( 0.422 2.442 0.903) 2.638 1.264 ( 1.053 -1.246 -1.131) 1.985 1.264 ( 1.053 1.246 -1.131) 1.985 1.311 ( 1.999 -2.743 0.626) 3.451 1.311 ( 1.999 2.743 0.626) 3.451 1.360 ( 0.696 -1.687 -1.043) 2.102 1.360 ( 0.696 1.687 -1.043) 2.102 1.415 ( -1.692 -1.964 -0.076) 2.594 1.415 ( -1.692 1.964 -0.076) 2.594 1.570 ( -0.053 -5.297 2.022) 5.670 1.570 ( -0.053 5.297 2.022) 5.670 1.612 ( -1.587 -5.387 0.257) 5.622 1.612 ( -1.587 5.387 0.257) 5.622 1.646 ( -3.323 -2.210 -1.757) 4.360 1.646 ( -3.323 2.210 -1.757) 4.360 1.712 ( 0.746 -1.833 0.613) 2.072 1.712 ( 0.746 1.834 0.613) 2.072 1.761 ( -0.332 -0.216 0.813) 0.904 1.761 ( -0.332 0.216 0.813) 0.904 1.848 ( -0.096 -0.934 -0.987) 1.362 1.848 ( -0.096 0.934 -0.987) 1.362 1.865 ( -2.329 -1.101 -0.237) 2.587 1.865 ( -2.329 1.101 -0.237) 2.587 2.104 ( 6.632 -0.197 -0.101) 6.636 2.104 ( 6.632 0.197 -0.101) 6.636 2.318 ( 0.281 -0.474 0.207) 0.589 2.318 ( 0.281 0.474 0.207) 0.589 2.338 ( 0.355 -0.867 0.156) 0.950 2.338 ( 0.355 0.867 0.156) 0.950 2.375 ( -0.306 -0.753 0.899) 1.212 2.375 ( -0.306 0.753 0.899) 1.212 2.399 ( -0.955 -0.721 -1.262) 1.739 2.399 ( -0.955 0.721 -1.262) 1.739 2.433 ( -0.287 -0.737 0.271) 0.836 2.433 ( -0.287 0.737 0.271) 0.836 2.494 ( 0.727 -0.346 -0.030) 0.805 2.494 ( 0.727 0.346 -0.030) 0.805 2.589 ( -1.145 -0.121 0.004) 1.151 2.589 ( -1.145 0.121 0.004) 1.151 2.915 ( 0.276 -0.299 -0.082) 0.415 2.915 ( 0.276 0.299 -0.082) 0.415 2.934 ( -0.190 -0.637 0.107) 0.673 2.934 ( -0.190 0.637 0.107) 0.673 3.122 ( -0.076 -0.607 -0.017) 0.612 3.122 ( -0.076 0.607 -0.017) 0.612 3.150 ( -0.708 -0.502 0.005) 0.868 3.150 ( -0.708 0.502 0.005) 0.868 3.221 ( -0.024 -0.415 -0.013) 0.416 3.221 ( -0.024 0.415 -0.013) 0.416 3.270 ( -1.539 -0.427 -0.000) 1.598 3.270 ( -1.539 0.427 -0.000) 1.598 3.366 ( 1.058 -0.500 -0.002) 1.170 3.366 ( 1.058 0.500 -0.002) 1.170 3.418 ( -0.448 -0.725 0.002) 0.853 3.418 ( -0.448 0.725 0.002) 0.853 ======================= Grid point 84 (36/36) ======================= q-point: ( 0.40 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -0.314 -2.721 -1.034) 2.927 0.791 ( -0.314 2.721 -1.034) 2.927 0.804 ( -1.576 -3.456 -2.403) 4.494 0.804 ( -1.576 3.456 -2.403) 4.494 0.903 ( 0.739 -1.404 1.958) 2.520 0.903 ( 0.739 1.404 1.958) 2.520 0.917 ( -1.073 -0.430 0.652) 1.327 0.917 ( -1.073 0.430 0.652) 1.327 0.985 ( 5.893 -1.491 0.901) 6.145 0.985 ( 5.893 1.491 0.901) 6.145 1.063 ( -0.287 -1.181 2.248) 2.555 1.063 ( -0.287 1.181 2.248) 2.555 1.074 ( 0.040 -2.871 1.875) 3.429 1.074 ( 0.040 2.871 1.875) 3.430 1.114 ( -1.634 -0.454 -0.875) 1.908 1.114 ( -1.634 0.454 -0.875) 1.908 1.214 ( -0.364 -2.404 -2.252) 3.314 1.214 ( -0.364 2.404 -2.252) 3.314 1.235 ( -2.664 -0.599 -3.391) 4.354 1.235 ( -2.664 0.599 -3.391) 4.354 1.363 ( 2.765 -5.287 2.017) 6.298 1.363 ( 2.765 5.287 2.017) 6.298 1.388 ( 0.378 -2.743 0.182) 2.775 1.388 ( 0.378 2.743 0.182) 2.775 1.427 ( 4.011 -2.772 -0.135) 4.878 1.427 ( 4.011 2.772 -0.135) 4.878 1.537 ( -5.836 -1.776 -0.657) 6.136 1.537 ( -5.836 1.776 -0.657) 6.136 1.565 ( -0.091 -5.305 1.314) 5.466 1.565 ( -0.091 5.305 1.314) 5.466 1.585 ( -1.939 -4.958 -0.649) 5.363 1.585 ( -1.939 4.958 -0.649) 5.363 1.734 ( 1.152 -1.531 0.427) 1.963 1.734 ( 1.152 1.531 0.427) 1.963 1.751 ( -0.589 -0.751 0.540) 1.096 1.751 ( -0.589 0.751 0.540) 1.096 1.846 ( 0.253 -2.009 -0.237) 2.039 1.846 ( 0.253 2.009 -0.237) 2.039 1.851 ( -0.195 -2.178 -0.726) 2.305 1.851 ( -0.195 2.178 -0.726) 2.305 2.223 ( 5.347 -0.256 -0.120) 5.354 2.223 ( 5.347 0.256 -0.120) 5.354 2.305 ( -2.483 -0.546 -0.104) 2.544 2.305 ( -2.483 0.546 -0.104) 2.544 2.346 ( 0.335 -0.677 0.347) 0.831 2.346 ( 0.335 0.677 0.347) 0.831 2.354 ( -0.861 -0.652 0.700) 1.287 2.354 ( -0.861 0.652 0.700) 1.287 2.400 ( 0.800 -0.966 -0.718) 1.445 2.400 ( 0.800 0.966 -0.718) 1.445 2.420 ( -0.972 -0.864 -0.058) 1.302 2.420 ( -0.972 0.864 -0.058) 1.302 2.520 ( 1.800 -0.228 0.053) 1.815 2.520 ( 1.800 0.228 0.053) 1.815 2.558 ( -1.885 -0.188 0.019) 1.895 2.558 ( -1.885 0.188 0.019) 1.895 2.922 ( 0.387 -0.537 -0.026) 0.662 2.922 ( 0.387 0.537 -0.026) 0.662 2.929 ( -0.335 -0.653 0.042) 0.735 2.929 ( -0.335 0.653 0.042) 0.735 3.123 ( 0.264 -0.719 -0.010) 0.766 3.123 ( 0.264 0.719 -0.010) 0.766 3.134 ( -0.798 -0.684 0.004) 1.051 3.134 ( -0.798 0.684 0.004) 1.051 3.224 ( 0.479 -0.343 -0.010) 0.590 3.224 ( 0.479 0.343 -0.010) 0.590 3.241 ( -1.249 -0.371 -0.005) 1.303 3.241 ( -1.249 0.371 -0.005) 1.303 3.387 ( 1.018 -0.583 -0.000) 1.173 3.387 ( 1.018 0.583 -0.000) 1.173 3.406 ( -0.807 -0.660 0.002) 1.042 3.406 ( -0.807 0.660 0.002) 1.042 =================== 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 3/10800 10.0 13.427 21.533 16.205 0.000 0.000 0.000 3/10800 20.0 3.309 5.716 3.568 0.000 0.000 0.000 3/10800 30.0 1.734 3.046 1.773 0.000 0.000 0.000 3/10800 40.0 1.176 2.083 1.168 0.000 0.000 0.000 3/10800 50.0 0.896 1.595 0.875 0.000 0.000 0.000 3/10800 60.0 0.726 1.299 0.702 0.000 0.000 0.000 3/10800 70.0 0.612 1.098 0.588 0.000 0.000 0.000 3/10800 80.0 0.530 0.953 0.507 0.000 0.000 0.000 3/10800 90.0 0.468 0.842 0.446 0.000 0.000 0.000 3/10800 100.0 0.419 0.755 0.398 0.000 0.000 0.000 3/10800 110.0 0.379 0.685 0.360 0.000 0.000 0.000 3/10800 120.0 0.346 0.626 0.329 0.000 0.000 0.000 3/10800 130.0 0.319 0.577 0.303 0.000 0.000 0.000 3/10800 140.0 0.296 0.535 0.280 0.000 0.000 0.000 3/10800 150.0 0.276 0.499 0.261 0.000 0.000 0.000 3/10800 160.0 0.258 0.467 0.244 0.000 0.000 0.000 3/10800 170.0 0.243 0.440 0.230 0.000 0.000 0.000 3/10800 180.0 0.229 0.415 0.217 0.000 0.000 0.000 3/10800 190.0 0.217 0.393 0.205 0.000 0.000 0.000 3/10800 200.0 0.206 0.373 0.195 0.000 0.000 0.000 3/10800 210.0 0.196 0.355 0.185 0.000 0.000 0.000 3/10800 220.0 0.187 0.339 0.177 0.000 0.000 0.000 3/10800 230.0 0.179 0.324 0.169 0.000 0.000 0.000 3/10800 240.0 0.171 0.311 0.162 0.000 0.000 0.000 3/10800 250.0 0.164 0.298 0.155 0.000 0.000 0.000 3/10800 260.0 0.158 0.287 0.149 0.000 0.000 0.000 3/10800 270.0 0.152 0.276 0.144 0.000 0.000 0.000 3/10800 280.0 0.147 0.266 0.138 0.000 0.000 0.000 3/10800 290.0 0.142 0.257 0.134 0.000 0.000 0.000 3/10800 300.0 0.137 0.248 0.129 0.000 0.000 0.000 3/10800 310.0 0.132 0.240 0.125 0.000 0.000 0.000 3/10800 320.0 0.128 0.233 0.121 0.000 0.000 0.000 3/10800 330.0 0.124 0.226 0.117 0.000 0.000 0.000 3/10800 340.0 0.121 0.219 0.114 0.000 0.000 0.000 3/10800 350.0 0.117 0.213 0.111 0.000 0.000 0.000 3/10800 360.0 0.114 0.207 0.107 0.000 0.000 0.000 3/10800 370.0 0.111 0.201 0.105 0.000 0.000 0.000 3/10800 380.0 0.108 0.196 0.102 0.000 0.000 0.000 3/10800 390.0 0.105 0.191 0.099 0.000 0.000 0.000 3/10800 400.0 0.103 0.186 0.097 0.000 0.000 0.000 3/10800 410.0 0.100 0.182 0.094 0.000 0.000 0.000 3/10800 420.0 0.098 0.177 0.092 0.000 0.000 0.000 3/10800 430.0 0.095 0.173 0.090 0.000 0.000 0.000 3/10800 440.0 0.093 0.169 0.088 0.000 0.000 0.000 3/10800 450.0 0.091 0.165 0.086 0.000 0.000 0.000 3/10800 460.0 0.089 0.162 0.084 0.000 0.000 0.000 3/10800 470.0 0.087 0.158 0.082 0.000 0.000 0.000 3/10800 480.0 0.085 0.155 0.081 0.000 0.000 0.000 3/10800 490.0 0.084 0.152 0.079 0.000 0.000 0.000 3/10800 500.0 0.082 0.149 0.077 0.000 0.000 0.000 3/10800 510.0 0.080 0.146 0.076 0.000 0.000 0.000 3/10800 520.0 0.079 0.143 0.074 0.000 0.000 0.000 3/10800 530.0 0.077 0.140 0.073 0.000 0.000 0.000 3/10800 540.0 0.076 0.138 0.072 0.000 0.000 0.000 3/10800 550.0 0.075 0.135 0.070 0.000 0.000 0.000 3/10800 560.0 0.073 0.133 0.069 0.000 0.000 0.000 3/10800 570.0 0.072 0.131 0.068 0.000 0.000 0.000 3/10800 580.0 0.071 0.128 0.067 0.000 0.000 0.000 3/10800 590.0 0.069 0.126 0.065 0.000 0.000 0.000 3/10800 600.0 0.068 0.124 0.064 0.000 0.000 0.000 3/10800 610.0 0.067 0.122 0.063 0.000 0.000 0.000 3/10800 620.0 0.066 0.120 0.062 0.000 0.000 0.000 3/10800 630.0 0.065 0.118 0.061 0.000 0.000 0.000 3/10800 640.0 0.064 0.116 0.060 0.000 0.000 0.000 3/10800 650.0 0.063 0.114 0.059 0.000 0.000 0.000 3/10800 660.0 0.062 0.113 0.059 0.000 0.000 0.000 3/10800 670.0 0.061 0.111 0.058 0.000 0.000 0.000 3/10800 680.0 0.060 0.109 0.057 0.000 0.000 0.000 3/10800 690.0 0.059 0.108 0.056 0.000 0.000 0.000 3/10800 700.0 0.059 0.106 0.055 0.000 0.000 0.000 3/10800 710.0 0.058 0.105 0.054 0.000 0.000 0.000 3/10800 720.0 0.057 0.103 0.054 0.000 0.000 0.000 3/10800 730.0 0.056 0.102 0.053 0.000 0.000 0.000 3/10800 740.0 0.055 0.101 0.052 0.000 0.000 0.000 3/10800 750.0 0.055 0.099 0.052 0.000 0.000 0.000 3/10800 760.0 0.054 0.098 0.051 0.000 0.000 0.000 3/10800 770.0 0.053 0.097 0.050 0.000 0.000 0.000 3/10800 780.0 0.053 0.095 0.050 0.000 0.000 0.000 3/10800 790.0 0.052 0.094 0.049 0.000 0.000 0.000 3/10800 800.0 0.051 0.093 0.048 0.000 0.000 0.000 3/10800 810.0 0.051 0.092 0.048 0.000 0.000 0.000 3/10800 820.0 0.050 0.091 0.047 0.000 0.000 0.000 3/10800 830.0 0.049 0.090 0.047 0.000 0.000 0.000 3/10800 840.0 0.049 0.089 0.046 0.000 0.000 0.000 3/10800 850.0 0.048 0.088 0.045 0.000 0.000 0.000 3/10800 860.0 0.048 0.087 0.045 0.000 0.000 0.000 3/10800 870.0 0.047 0.086 0.044 0.000 0.000 0.000 3/10800 880.0 0.047 0.085 0.044 0.000 0.000 0.000 3/10800 890.0 0.046 0.084 0.043 0.000 0.000 0.000 3/10800 900.0 0.046 0.083 0.043 0.000 0.000 0.000 3/10800 910.0 0.045 0.082 0.042 0.000 0.000 0.000 3/10800 920.0 0.045 0.081 0.042 0.000 0.000 0.000 3/10800 930.0 0.044 0.080 0.042 0.000 0.000 0.000 3/10800 940.0 0.044 0.079 0.041 0.000 0.000 0.000 3/10800 950.0 0.043 0.078 0.041 0.000 0.000 0.000 3/10800 960.0 0.043 0.078 0.040 0.000 0.000 0.000 3/10800 970.0 0.042 0.077 0.040 0.000 0.000 0.000 3/10800 980.0 0.042 0.076 0.039 0.000 0.000 0.000 3/10800 990.0 0.041 0.075 0.039 0.000 0.000 0.000 3/10800 1000.0 0.041 0.074 0.039 0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m5103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:26:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|