----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:29:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.245955199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.939714349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.322147509999999 Atomic positions (fractional): *1 P 0.22556093536336 0.75000000000000 0.51953428655207 30.974 2 P 0.27443906463664 0.25000000000000 0.01953428655206 30.974 3 P 0.72556093536336 0.75000000000000 0.98046571344793 30.974 4 P 0.77443906463664 0.25000000000000 0.48046571344793 30.974 *5 S 0.20759386635883 0.75000000000000 0.73880876065785 32.065 6 S 0.29240613364117 0.25000000000000 0.23880876065785 32.065 7 S 0.70759386635883 0.75000000000000 0.76119123934215 32.065 8 S 0.79240613364117 0.25000000000000 0.26119123934215 32.065 *9 S 0.66694843147112 0.40510655163429 0.54260849321255 32.065 10 S 0.83305156852888 0.59489344836571 0.04260849321255 32.065 11 S 0.16694843147112 0.09489344836571 0.95739150678745 32.065 12 S 0.33305156852888 0.90510655163429 0.45739150678745 32.065 *13 S 0.97746070676077 0.25000000000000 0.57189170999953 32.065 14 S 0.52253929323923 0.75000000000000 0.07189170999953 32.065 15 S 0.47746070676077 0.25000000000000 0.92810829000047 32.065 16 S 0.02253929323923 0.75000000000000 0.42810829000047 32.065 17 S 0.66694843147112 0.09489344836571 0.54260849321255 32.065 18 S 0.83305156852888 0.90510655163429 0.04260849321255 32.065 19 S 0.16694843147112 0.40510655163429 0.95739150678745 32.065 20 S 0.33305156852888 0.59489344836571 0.45739150678745 32.065 *21 Rb 0.15203984049915 0.75000000000000 0.08587331439387 85.468 22 Rb 0.34796015950085 0.25000000000000 0.58587331439387 85.468 23 Rb 0.65203984049915 0.75000000000000 0.41412668560613 85.468 24 Rb 0.84796015950085 0.25000000000000 0.91412668560613 85.468 *25 Rb 0.95665148958276 0.95840440755299 0.70393381235732 85.468 26 Rb 0.54334851041724 0.04159559244701 0.20393381235732 85.468 27 Rb 0.45665148958276 0.54159559244701 0.79606618764268 85.468 28 Rb 0.04334851041724 0.45840440755299 0.29606618764268 85.468 29 Rb 0.04334851041724 0.04159559244701 0.29606618764268 85.468 30 Rb 0.45665148958276 0.95840440755299 0.79606618764268 85.468 31 Rb 0.54334851041724 0.45840440755299 0.20393381235732 85.468 32 Rb 0.95665148958276 0.54159559244701 0.70393381235732 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.245955199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.939714349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.322147509999999 Atomic positions (fractional): *1 P 0.22556093536336 0.75000000000000 0.51953428655207 30.974 > 1 2 P 0.27443906463664 0.25000000000000 0.01953428655206 30.974 > 2 3 P 0.72556093536336 0.75000000000000 0.98046571344793 30.974 > 3 4 P 0.77443906463664 0.25000000000000 0.48046571344793 30.974 > 4 *5 S 0.20759386635883 0.75000000000000 0.73880876065785 32.065 > 5 6 S 0.29240613364117 0.25000000000000 0.23880876065785 32.065 > 6 7 S 0.70759386635883 0.75000000000000 0.76119123934215 32.065 > 7 8 S 0.79240613364117 0.25000000000000 0.26119123934215 32.065 > 8 *9 S 0.66694843147112 0.40510655163429 0.54260849321255 32.065 > 9 10 S 0.83305156852888 0.59489344836571 0.04260849321255 32.065 > 10 11 S 0.16694843147112 0.09489344836571 0.95739150678745 32.065 > 11 12 S 0.33305156852888 0.90510655163429 0.45739150678745 32.065 > 12 *13 S 0.97746070676077 0.25000000000000 0.57189170999953 32.065 > 13 14 S 0.52253929323923 0.75000000000000 0.07189170999953 32.065 > 14 15 S 0.47746070676077 0.25000000000000 0.92810829000047 32.065 > 15 16 S 0.02253929323923 0.75000000000000 0.42810829000047 32.065 > 16 17 S 0.66694843147112 0.09489344836571 0.54260849321255 32.065 > 17 18 S 0.83305156852888 0.90510655163429 0.04260849321255 32.065 > 18 19 S 0.16694843147112 0.40510655163429 0.95739150678745 32.065 > 19 20 S 0.33305156852888 0.59489344836571 0.45739150678745 32.065 > 20 *21 Rb 0.15203984049915 0.75000000000000 0.08587331439387 85.468 > 21 22 Rb 0.34796015950085 0.25000000000000 0.58587331439387 85.468 > 22 23 Rb 0.65203984049915 0.75000000000000 0.41412668560613 85.468 > 23 24 Rb 0.84796015950085 0.25000000000000 0.91412668560613 85.468 > 24 *25 Rb 0.95665148958276 0.95840440755299 0.70393381235732 85.468 > 25 26 Rb 0.54334851041724 0.04159559244701 0.20393381235732 85.468 > 26 27 Rb 0.45665148958276 0.54159559244701 0.79606618764268 85.468 > 27 28 Rb 0.04334851041724 0.45840440755299 0.29606618764268 85.468 > 28 29 Rb 0.04334851041724 0.04159559244701 0.29606618764268 85.468 > 29 30 Rb 0.45665148958276 0.95840440755299 0.79606618764268 85.468 > 30 31 Rb 0.54334851041724 0.45840440755299 0.20393381235732 85.468 > 31 32 Rb 0.95665148958276 0.54159559244701 0.70393381235732 85.468 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.491910399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.939714349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.644295019999998 Atomic positions (fractional): *1 P 0.11278046768168 0.75000000000000 0.25976714327603 30.974 > 1 2 P 0.61278046768168 0.75000000000000 0.25976714327603 30.974 > 1 3 P 0.11278046768168 0.75000000000000 0.75976714327603 30.974 > 1 4 P 0.61278046768168 0.75000000000000 0.75976714327603 30.974 > 1 5 P 0.13721953231832 0.25000000000000 0.00976714327603 30.974 > 2 6 P 0.63721953231832 0.25000000000000 0.00976714327603 30.974 > 2 7 P 0.13721953231832 0.25000000000000 0.50976714327603 30.974 > 2 8 P 0.63721953231832 0.25000000000000 0.50976714327603 30.974 > 2 9 P 0.36278046768168 0.75000000000000 0.49023285672397 30.974 > 3 10 P 0.86278046768168 0.75000000000000 0.49023285672397 30.974 > 3 11 P 0.36278046768168 0.75000000000000 0.99023285672397 30.974 > 3 12 P 0.86278046768168 0.75000000000000 0.99023285672397 30.974 > 3 13 P 0.38721953231832 0.25000000000000 0.24023285672397 30.974 > 4 14 P 0.88721953231832 0.25000000000000 0.24023285672397 30.974 > 4 15 P 0.38721953231832 0.25000000000000 0.74023285672397 30.974 > 4 16 P 0.88721953231832 0.25000000000000 0.74023285672397 30.974 > 4 *17 S 0.10379693317942 0.75000000000000 0.36940438032892 32.065 > 5 18 S 0.60379693317942 0.75000000000000 0.36940438032892 32.065 > 5 19 S 0.10379693317942 0.75000000000000 0.86940438032892 32.065 > 5 20 S 0.60379693317942 0.75000000000000 0.86940438032892 32.065 > 5 21 S 0.14620306682058 0.25000000000000 0.11940438032892 32.065 > 6 22 S 0.64620306682058 0.25000000000000 0.11940438032892 32.065 > 6 23 S 0.14620306682058 0.25000000000000 0.61940438032892 32.065 > 6 24 S 0.64620306682058 0.25000000000000 0.61940438032892 32.065 > 6 25 S 0.35379693317942 0.75000000000000 0.38059561967108 32.065 > 7 26 S 0.85379693317942 0.75000000000000 0.38059561967108 32.065 > 7 27 S 0.35379693317942 0.75000000000000 0.88059561967108 32.065 > 7 28 S 0.85379693317942 0.75000000000000 0.88059561967108 32.065 > 7 29 S 0.39620306682058 0.25000000000000 0.13059561967108 32.065 > 8 30 S 0.89620306682058 0.25000000000000 0.13059561967108 32.065 > 8 31 S 0.39620306682058 0.25000000000000 0.63059561967108 32.065 > 8 32 S 0.89620306682058 0.25000000000000 0.63059561967108 32.065 > 8 *33 S 0.33347421573556 0.40510655163429 0.27130424660628 32.065 > 9 34 S 0.83347421573556 0.40510655163429 0.27130424660628 32.065 > 9 35 S 0.33347421573556 0.40510655163429 0.77130424660628 32.065 > 9 36 S 0.83347421573556 0.40510655163429 0.77130424660628 32.065 > 9 37 S 0.41652578426444 0.59489344836571 0.02130424660628 32.065 > 10 38 S 0.91652578426444 0.59489344836571 0.02130424660628 32.065 > 10 39 S 0.41652578426444 0.59489344836571 0.52130424660628 32.065 > 10 40 S 0.91652578426444 0.59489344836571 0.52130424660628 32.065 > 10 41 S 0.08347421573556 0.09489344836571 0.47869575339372 32.065 > 11 42 S 0.58347421573556 0.09489344836571 0.47869575339372 32.065 > 11 43 S 0.08347421573556 0.09489344836571 0.97869575339372 32.065 > 11 44 S 0.58347421573556 0.09489344836571 0.97869575339372 32.065 > 11 45 S 0.16652578426444 0.90510655163429 0.22869575339372 32.065 > 12 46 S 0.66652578426444 0.90510655163429 0.22869575339372 32.065 > 12 47 S 0.16652578426444 0.90510655163429 0.72869575339372 32.065 > 12 48 S 0.66652578426444 0.90510655163429 0.72869575339372 32.065 > 12 *49 S 0.48873035338038 0.25000000000000 0.28594585499977 32.065 > 13 50 S 0.98873035338038 0.25000000000000 0.28594585499977 32.065 > 13 51 S 0.48873035338038 0.25000000000000 0.78594585499977 32.065 > 13 52 S 0.98873035338038 0.25000000000000 0.78594585499977 32.065 > 13 53 S 0.26126964661962 0.75000000000000 0.03594585499977 32.065 > 14 54 S 0.76126964661962 0.75000000000000 0.03594585499977 32.065 > 14 55 S 0.26126964661962 0.75000000000000 0.53594585499977 32.065 > 14 56 S 0.76126964661962 0.75000000000000 0.53594585499977 32.065 > 14 57 S 0.23873035338038 0.25000000000000 0.46405414500023 32.065 > 15 58 S 0.73873035338038 0.25000000000000 0.46405414500023 32.065 > 15 59 S 0.23873035338038 0.25000000000000 0.96405414500023 32.065 > 15 60 S 0.73873035338038 0.25000000000000 0.96405414500023 32.065 > 15 61 S 0.01126964661962 0.75000000000000 0.21405414500023 32.065 > 16 62 S 0.51126964661962 0.75000000000000 0.21405414500023 32.065 > 16 63 S 0.01126964661962 0.75000000000000 0.71405414500023 32.065 > 16 64 S 0.51126964661962 0.75000000000000 0.71405414500023 32.065 > 16 65 S 0.33347421573556 0.09489344836571 0.27130424660628 32.065 > 17 66 S 0.83347421573556 0.09489344836571 0.27130424660628 32.065 > 17 67 S 0.33347421573556 0.09489344836571 0.77130424660628 32.065 > 17 68 S 0.83347421573556 0.09489344836571 0.77130424660628 32.065 > 17 69 S 0.41652578426444 0.90510655163429 0.02130424660628 32.065 > 18 70 S 0.91652578426444 0.90510655163429 0.02130424660628 32.065 > 18 71 S 0.41652578426444 0.90510655163429 0.52130424660628 32.065 > 18 72 S 0.91652578426444 0.90510655163429 0.52130424660628 32.065 > 18 73 S 0.08347421573556 0.40510655163429 0.47869575339372 32.065 > 19 74 S 0.58347421573556 0.40510655163429 0.47869575339372 32.065 > 19 75 S 0.08347421573556 0.40510655163429 0.97869575339372 32.065 > 19 76 S 0.58347421573556 0.40510655163429 0.97869575339372 32.065 > 19 77 S 0.16652578426444 0.59489344836571 0.22869575339372 32.065 > 20 78 S 0.66652578426444 0.59489344836571 0.22869575339372 32.065 > 20 79 S 0.16652578426444 0.59489344836571 0.72869575339372 32.065 > 20 80 S 0.66652578426444 0.59489344836571 0.72869575339372 32.065 > 20 *81 Rb 0.07601992024957 0.75000000000000 0.04293665719693 85.468 > 21 82 Rb 0.57601992024957 0.75000000000000 0.04293665719693 85.468 > 21 83 Rb 0.07601992024957 0.75000000000000 0.54293665719693 85.468 > 21 84 Rb 0.57601992024957 0.75000000000000 0.54293665719693 85.468 > 21 85 Rb 0.17398007975043 0.25000000000000 0.29293665719693 85.468 > 22 86 Rb 0.67398007975043 0.25000000000000 0.29293665719693 85.468 > 22 87 Rb 0.17398007975043 0.25000000000000 0.79293665719693 85.468 > 22 88 Rb 0.67398007975043 0.25000000000000 0.79293665719693 85.468 > 22 89 Rb 0.32601992024957 0.75000000000000 0.20706334280307 85.468 > 23 90 Rb 0.82601992024957 0.75000000000000 0.20706334280307 85.468 > 23 91 Rb 0.32601992024957 0.75000000000000 0.70706334280307 85.468 > 23 92 Rb 0.82601992024957 0.75000000000000 0.70706334280307 85.468 > 23 93 Rb 0.42398007975043 0.25000000000000 0.45706334280307 85.468 > 24 94 Rb 0.92398007975043 0.25000000000000 0.45706334280307 85.468 > 24 95 Rb 0.42398007975043 0.25000000000000 0.95706334280307 85.468 > 24 96 Rb 0.92398007975043 0.25000000000000 0.95706334280307 85.468 > 24 *97 Rb 0.47832574479138 0.95840440755299 0.35196690617866 85.468 > 25 98 Rb 0.97832574479138 0.95840440755299 0.35196690617866 85.468 > 25 99 Rb 0.47832574479138 0.95840440755299 0.85196690617866 85.468 > 25 100 Rb 0.97832574479138 0.95840440755299 0.85196690617866 85.468 > 25 101 Rb 0.27167425520862 0.04159559244701 0.10196690617866 85.468 > 26 102 Rb 0.77167425520862 0.04159559244701 0.10196690617866 85.468 > 26 103 Rb 0.27167425520862 0.04159559244701 0.60196690617866 85.468 > 26 104 Rb 0.77167425520862 0.04159559244701 0.60196690617866 85.468 > 26 105 Rb 0.22832574479138 0.54159559244701 0.39803309382134 85.468 > 27 106 Rb 0.72832574479138 0.54159559244701 0.39803309382134 85.468 > 27 107 Rb 0.22832574479138 0.54159559244701 0.89803309382134 85.468 > 27 108 Rb 0.72832574479138 0.54159559244701 0.89803309382134 85.468 > 27 109 Rb 0.02167425520862 0.45840440755299 0.14803309382134 85.468 > 28 110 Rb 0.52167425520862 0.45840440755299 0.14803309382134 85.468 > 28 111 Rb 0.02167425520862 0.45840440755299 0.64803309382134 85.468 > 28 112 Rb 0.52167425520862 0.45840440755299 0.64803309382134 85.468 > 28 113 Rb 0.02167425520862 0.04159559244701 0.14803309382134 85.468 > 29 114 Rb 0.52167425520862 0.04159559244701 0.14803309382134 85.468 > 29 115 Rb 0.02167425520862 0.04159559244701 0.64803309382134 85.468 > 29 116 Rb 0.52167425520862 0.04159559244701 0.64803309382134 85.468 > 29 117 Rb 0.22832574479138 0.95840440755299 0.39803309382134 85.468 > 30 118 Rb 0.72832574479138 0.95840440755299 0.39803309382134 85.468 > 30 119 Rb 0.22832574479138 0.95840440755299 0.89803309382134 85.468 > 30 120 Rb 0.72832574479138 0.95840440755299 0.89803309382134 85.468 > 30 121 Rb 0.27167425520862 0.45840440755299 0.10196690617866 85.468 > 31 122 Rb 0.77167425520862 0.45840440755299 0.10196690617866 85.468 > 31 123 Rb 0.27167425520862 0.45840440755299 0.60196690617866 85.468 > 31 124 Rb 0.77167425520862 0.45840440755299 0.60196690617866 85.468 > 31 125 Rb 0.47832574479138 0.54159559244701 0.35196690617866 85.468 > 32 126 Rb 0.97832574479138 0.54159559244701 0.35196690617866 85.468 > 32 127 Rb 0.47832574479138 0.54159559244701 0.85196690617866 85.468 > 32 128 Rb 0.97832574479138 0.54159559244701 0.85196690617866 85.468 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6485806 0.0000000 0.0000000 0.0000000 3.6676806 0.0000000 0.0000000 0.0000000 3.6025291 -------------------------- Born effective charges -------------------------- 1 P 2.4702022 0.0000000 -0.0329266 0.0000000 2.7215631 0.0000000 -0.0491720 0.0000000 2.5255225 2 P 2.4702022 0.0000000 0.0329266 0.0000000 2.7215631 0.0000000 0.0491720 0.0000000 2.5255225 3 P 2.4702022 0.0000000 0.0329266 0.0000000 2.7215631 0.0000000 0.0491720 0.0000000 2.5255225 4 P 2.4702022 0.0000000 -0.0329266 0.0000000 2.7215631 0.0000000 -0.0491720 0.0000000 2.5255225 5 S -1.0474401 0.0000000 0.1080230 0.0000000 -1.1065838 0.0000000 0.0869167 0.0000000 -2.5154857 6 S -1.0474401 0.0000000 -0.1080230 0.0000000 -1.1065838 0.0000000 -0.0869167 0.0000000 -2.5154857 7 S -1.0474401 0.0000000 -0.1080230 0.0000000 -1.1065838 0.0000000 -0.0869167 0.0000000 -2.5154857 8 S -1.0474401 0.0000000 0.1080230 0.0000000 -1.1065838 0.0000000 0.0869167 0.0000000 -2.5154857 9 S -1.4307716 0.4749951 0.2524537 0.5571394 -2.0648398 -0.3724623 0.2241815 -0.3413483 -1.1906895 10 S -1.4307716 0.4749951 -0.2524537 0.5571394 -2.0648398 0.3724623 -0.2241815 0.3413483 -1.1906895 11 S -1.4307716 -0.4749951 -0.2524537 -0.5571394 -2.0648398 -0.3724623 -0.2241815 -0.3413483 -1.1906895 12 S -1.4307716 -0.4749951 0.2524537 -0.5571394 -2.0648398 0.3724623 0.2241815 0.3413483 -1.1906895 13 S -2.2990091 0.0000000 -0.5053875 0.0000000 -1.1936930 0.0000000 -0.4330152 0.0000000 -1.3337836 14 S -2.2990091 0.0000000 0.5053875 0.0000000 -1.1936930 0.0000000 0.4330152 0.0000000 -1.3337836 15 S -2.2990091 0.0000000 0.5053875 0.0000000 -1.1936930 0.0000000 0.4330152 0.0000000 -1.3337836 16 S -2.2990091 0.0000000 -0.5053875 0.0000000 -1.1936930 0.0000000 -0.4330152 0.0000000 -1.3337836 17 S -1.4307716 -0.4749951 0.2524537 -0.5571394 -2.0648398 0.3724623 0.2241815 0.3413483 -1.1906895 18 S -1.4307716 -0.4749951 -0.2524537 -0.5571394 -2.0648398 -0.3724623 -0.2241815 -0.3413483 -1.1906895 19 S -1.4307716 0.4749951 -0.2524537 0.5571394 -2.0648398 0.3724623 -0.2241815 0.3413483 -1.1906895 20 S -1.4307716 0.4749951 0.2524537 0.5571394 -2.0648398 -0.3724623 0.2241815 -0.3413483 -1.1906895 21 Rb 1.4653485 0.0000000 0.0214122 0.0000000 1.1285262 0.0000000 -0.0399804 0.0000000 1.5066736 22 Rb 1.4653485 0.0000000 -0.0214122 0.0000000 1.1285262 0.0000000 0.0399804 0.0000000 1.5066736 23 Rb 1.4653485 0.0000000 -0.0214122 0.0000000 1.1285262 0.0000000 0.0399804 0.0000000 1.5066736 24 Rb 1.4653485 0.0000000 0.0214122 0.0000000 1.1285262 0.0000000 -0.0399804 0.0000000 1.5066736 25 Rb 1.1362209 -0.1594877 -0.0306883 -0.0267701 1.2899336 -0.0373692 -0.0927963 -0.0858922 1.0992261 26 Rb 1.1362209 -0.1594877 0.0306883 -0.0267701 1.2899336 0.0373692 0.0927963 0.0858922 1.0992261 27 Rb 1.1362209 0.1594877 0.0306883 0.0267701 1.2899336 -0.0373692 0.0927963 -0.0858922 1.0992261 28 Rb 1.1362209 0.1594877 -0.0306883 0.0267701 1.2899336 0.0373692 -0.0927963 0.0858922 1.0992261 29 Rb 1.1362209 -0.1594877 -0.0306883 -0.0267701 1.2899336 -0.0373692 -0.0927963 -0.0858922 1.0992261 30 Rb 1.1362209 -0.1594877 0.0306883 -0.0267701 1.2899336 0.0373692 0.0927963 0.0858922 1.0992261 31 Rb 1.1362209 0.1594877 0.0306883 0.0267701 1.2899336 -0.0373692 0.0927963 -0.0858922 1.0992261 32 Rb 1.1362209 0.1594877 -0.0306883 0.0267701 1.2899336 0.0373692 -0.0927963 0.0858922 1.0992261 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 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: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 238), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 480 - Time: 1.070 Solver_block: 200 / 480 - Time: 0.824 Solver_block: 300 / 480 - Time: 0.786 Solver_block: 400 / 480 - Time: 1.118 Solver_block: 480 / 480 - Time: 1.567 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.804 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 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: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 238), data: True |-- (250, 242), 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 02:29:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:29:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.245955199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.939714349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.322147509999999 Atomic positions (fractional): 1 P 0.22556093536336 0.75000000000000 0.51953428655207 30.974 2 P 0.27443906463664 0.25000000000000 0.01953428655206 30.974 3 P 0.72556093536336 0.75000000000000 0.98046571344793 30.974 4 P 0.77443906463664 0.25000000000000 0.48046571344793 30.974 5 S 0.20759386635883 0.75000000000000 0.73880876065785 32.065 6 S 0.29240613364117 0.25000000000000 0.23880876065785 32.065 7 S 0.70759386635883 0.75000000000000 0.76119123934215 32.065 8 S 0.79240613364117 0.25000000000000 0.26119123934215 32.065 9 S 0.66694843147112 0.40510655163429 0.54260849321255 32.065 10 S 0.83305156852888 0.59489344836571 0.04260849321255 32.065 11 S 0.16694843147112 0.09489344836571 0.95739150678745 32.065 12 S 0.33305156852888 0.90510655163429 0.45739150678745 32.065 13 S 0.97746070676077 0.25000000000000 0.57189170999953 32.065 14 S 0.52253929323923 0.75000000000000 0.07189170999953 32.065 15 S 0.47746070676077 0.25000000000000 0.92810829000047 32.065 16 S 0.02253929323923 0.75000000000000 0.42810829000047 32.065 17 S 0.66694843147112 0.09489344836571 0.54260849321255 32.065 18 S 0.83305156852888 0.90510655163429 0.04260849321255 32.065 19 S 0.16694843147112 0.40510655163429 0.95739150678745 32.065 20 S 0.33305156852888 0.59489344836571 0.45739150678745 32.065 21 Rb 0.15203984049915 0.75000000000000 0.08587331439387 85.468 22 Rb 0.34796015950085 0.25000000000000 0.58587331439387 85.468 23 Rb 0.65203984049915 0.75000000000000 0.41412668560613 85.468 24 Rb 0.84796015950085 0.25000000000000 0.91412668560613 85.468 25 Rb 0.95665148958276 0.95840440755299 0.70393381235732 85.468 26 Rb 0.54334851041724 0.04159559244701 0.20393381235732 85.468 27 Rb 0.45665148958276 0.54159559244701 0.79606618764268 85.468 28 Rb 0.04334851041724 0.45840440755299 0.29606618764268 85.468 29 Rb 0.04334851041724 0.04159559244701 0.29606618764268 85.468 30 Rb 0.45665148958276 0.95840440755299 0.79606618764268 85.468 31 Rb 0.54334851041724 0.45840440755299 0.20393381235732 85.468 32 Rb 0.95665148958276 0.54159559244701 0.70393381235732 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.491910399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.939714349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.644295019999998 Atomic positions (fractional): 1 P 0.11278046768168 0.75000000000000 0.25976714327603 30.974 > 1 2 P 0.61278046768168 0.75000000000000 0.25976714327603 30.974 > 1 3 P 0.11278046768168 0.75000000000000 0.75976714327603 30.974 > 1 4 P 0.61278046768168 0.75000000000000 0.75976714327603 30.974 > 1 5 P 0.13721953231832 0.25000000000000 0.00976714327603 30.974 > 5 6 P 0.63721953231832 0.25000000000000 0.00976714327603 30.974 > 5 7 P 0.13721953231832 0.25000000000000 0.50976714327603 30.974 > 5 8 P 0.63721953231832 0.25000000000000 0.50976714327603 30.974 > 5 9 P 0.36278046768168 0.75000000000000 0.49023285672397 30.974 > 9 10 P 0.86278046768168 0.75000000000000 0.49023285672397 30.974 > 9 11 P 0.36278046768168 0.75000000000000 0.99023285672397 30.974 > 9 12 P 0.86278046768168 0.75000000000000 0.99023285672397 30.974 > 9 13 P 0.38721953231832 0.25000000000000 0.24023285672397 30.974 > 13 14 P 0.88721953231832 0.25000000000000 0.24023285672397 30.974 > 13 15 P 0.38721953231832 0.25000000000000 0.74023285672397 30.974 > 13 16 P 0.88721953231832 0.25000000000000 0.74023285672397 30.974 > 13 17 S 0.10379693317942 0.75000000000000 0.36940438032892 32.065 > 17 18 S 0.60379693317942 0.75000000000000 0.36940438032892 32.065 > 17 19 S 0.10379693317942 0.75000000000000 0.86940438032892 32.065 > 17 20 S 0.60379693317942 0.75000000000000 0.86940438032892 32.065 > 17 21 S 0.14620306682058 0.25000000000000 0.11940438032892 32.065 > 21 22 S 0.64620306682058 0.25000000000000 0.11940438032892 32.065 > 21 23 S 0.14620306682058 0.25000000000000 0.61940438032892 32.065 > 21 24 S 0.64620306682058 0.25000000000000 0.61940438032892 32.065 > 21 25 S 0.35379693317942 0.75000000000000 0.38059561967108 32.065 > 25 26 S 0.85379693317942 0.75000000000000 0.38059561967108 32.065 > 25 27 S 0.35379693317942 0.75000000000000 0.88059561967108 32.065 > 25 28 S 0.85379693317942 0.75000000000000 0.88059561967108 32.065 > 25 29 S 0.39620306682058 0.25000000000000 0.13059561967108 32.065 > 29 30 S 0.89620306682058 0.25000000000000 0.13059561967108 32.065 > 29 31 S 0.39620306682058 0.25000000000000 0.63059561967108 32.065 > 29 32 S 0.89620306682058 0.25000000000000 0.63059561967108 32.065 > 29 33 S 0.33347421573556 0.40510655163429 0.27130424660628 32.065 > 33 34 S 0.83347421573556 0.40510655163429 0.27130424660628 32.065 > 33 35 S 0.33347421573556 0.40510655163429 0.77130424660628 32.065 > 33 36 S 0.83347421573556 0.40510655163429 0.77130424660628 32.065 > 33 37 S 0.41652578426444 0.59489344836571 0.02130424660628 32.065 > 37 38 S 0.91652578426444 0.59489344836571 0.02130424660628 32.065 > 37 39 S 0.41652578426444 0.59489344836571 0.52130424660628 32.065 > 37 40 S 0.91652578426444 0.59489344836571 0.52130424660628 32.065 > 37 41 S 0.08347421573556 0.09489344836571 0.47869575339372 32.065 > 41 42 S 0.58347421573556 0.09489344836571 0.47869575339372 32.065 > 41 43 S 0.08347421573556 0.09489344836571 0.97869575339372 32.065 > 41 44 S 0.58347421573556 0.09489344836571 0.97869575339372 32.065 > 41 45 S 0.16652578426444 0.90510655163429 0.22869575339372 32.065 > 45 46 S 0.66652578426444 0.90510655163429 0.22869575339372 32.065 > 45 47 S 0.16652578426444 0.90510655163429 0.72869575339372 32.065 > 45 48 S 0.66652578426444 0.90510655163429 0.72869575339372 32.065 > 45 49 S 0.48873035338038 0.25000000000000 0.28594585499977 32.065 > 49 50 S 0.98873035338038 0.25000000000000 0.28594585499977 32.065 > 49 51 S 0.48873035338038 0.25000000000000 0.78594585499977 32.065 > 49 52 S 0.98873035338038 0.25000000000000 0.78594585499977 32.065 > 49 53 S 0.26126964661962 0.75000000000000 0.03594585499977 32.065 > 53 54 S 0.76126964661962 0.75000000000000 0.03594585499977 32.065 > 53 55 S 0.26126964661962 0.75000000000000 0.53594585499977 32.065 > 53 56 S 0.76126964661962 0.75000000000000 0.53594585499977 32.065 > 53 57 S 0.23873035338038 0.25000000000000 0.46405414500023 32.065 > 57 58 S 0.73873035338038 0.25000000000000 0.46405414500023 32.065 > 57 59 S 0.23873035338038 0.25000000000000 0.96405414500023 32.065 > 57 60 S 0.73873035338038 0.25000000000000 0.96405414500023 32.065 > 57 61 S 0.01126964661962 0.75000000000000 0.21405414500023 32.065 > 61 62 S 0.51126964661962 0.75000000000000 0.21405414500023 32.065 > 61 63 S 0.01126964661962 0.75000000000000 0.71405414500023 32.065 > 61 64 S 0.51126964661962 0.75000000000000 0.71405414500023 32.065 > 61 65 S 0.33347421573556 0.09489344836571 0.27130424660628 32.065 > 65 66 S 0.83347421573556 0.09489344836571 0.27130424660628 32.065 > 65 67 S 0.33347421573556 0.09489344836571 0.77130424660628 32.065 > 65 68 S 0.83347421573556 0.09489344836571 0.77130424660628 32.065 > 65 69 S 0.41652578426444 0.90510655163429 0.02130424660628 32.065 > 69 70 S 0.91652578426444 0.90510655163429 0.02130424660628 32.065 > 69 71 S 0.41652578426444 0.90510655163429 0.52130424660628 32.065 > 69 72 S 0.91652578426444 0.90510655163429 0.52130424660628 32.065 > 69 73 S 0.08347421573556 0.40510655163429 0.47869575339372 32.065 > 73 74 S 0.58347421573556 0.40510655163429 0.47869575339372 32.065 > 73 75 S 0.08347421573556 0.40510655163429 0.97869575339372 32.065 > 73 76 S 0.58347421573556 0.40510655163429 0.97869575339372 32.065 > 73 77 S 0.16652578426444 0.59489344836571 0.22869575339372 32.065 > 77 78 S 0.66652578426444 0.59489344836571 0.22869575339372 32.065 > 77 79 S 0.16652578426444 0.59489344836571 0.72869575339372 32.065 > 77 80 S 0.66652578426444 0.59489344836571 0.72869575339372 32.065 > 77 81 Rb 0.07601992024957 0.75000000000000 0.04293665719693 85.468 > 81 82 Rb 0.57601992024957 0.75000000000000 0.04293665719693 85.468 > 81 83 Rb 0.07601992024957 0.75000000000000 0.54293665719693 85.468 > 81 84 Rb 0.57601992024957 0.75000000000000 0.54293665719693 85.468 > 81 85 Rb 0.17398007975043 0.25000000000000 0.29293665719693 85.468 > 85 86 Rb 0.67398007975043 0.25000000000000 0.29293665719693 85.468 > 85 87 Rb 0.17398007975043 0.25000000000000 0.79293665719693 85.468 > 85 88 Rb 0.67398007975043 0.25000000000000 0.79293665719693 85.468 > 85 89 Rb 0.32601992024957 0.75000000000000 0.20706334280307 85.468 > 89 90 Rb 0.82601992024957 0.75000000000000 0.20706334280307 85.468 > 89 91 Rb 0.32601992024957 0.75000000000000 0.70706334280307 85.468 > 89 92 Rb 0.82601992024957 0.75000000000000 0.70706334280307 85.468 > 89 93 Rb 0.42398007975043 0.25000000000000 0.45706334280307 85.468 > 93 94 Rb 0.92398007975043 0.25000000000000 0.45706334280307 85.468 > 93 95 Rb 0.42398007975043 0.25000000000000 0.95706334280307 85.468 > 93 96 Rb 0.92398007975043 0.25000000000000 0.95706334280307 85.468 > 93 97 Rb 0.47832574479138 0.95840440755299 0.35196690617866 85.468 > 97 98 Rb 0.97832574479138 0.95840440755299 0.35196690617866 85.468 > 97 99 Rb 0.47832574479138 0.95840440755299 0.85196690617866 85.468 > 97 100 Rb 0.97832574479138 0.95840440755299 0.85196690617866 85.468 > 97 101 Rb 0.27167425520862 0.04159559244701 0.10196690617866 85.468 > 101 102 Rb 0.77167425520862 0.04159559244701 0.10196690617866 85.468 > 101 103 Rb 0.27167425520862 0.04159559244701 0.60196690617866 85.468 > 101 104 Rb 0.77167425520862 0.04159559244701 0.60196690617866 85.468 > 101 105 Rb 0.22832574479138 0.54159559244701 0.39803309382134 85.468 > 105 106 Rb 0.72832574479138 0.54159559244701 0.39803309382134 85.468 > 105 107 Rb 0.22832574479138 0.54159559244701 0.89803309382134 85.468 > 105 108 Rb 0.72832574479138 0.54159559244701 0.89803309382134 85.468 > 105 109 Rb 0.02167425520862 0.45840440755299 0.14803309382134 85.468 > 109 110 Rb 0.52167425520862 0.45840440755299 0.14803309382134 85.468 > 109 111 Rb 0.02167425520862 0.45840440755299 0.64803309382134 85.468 > 109 112 Rb 0.52167425520862 0.45840440755299 0.64803309382134 85.468 > 109 113 Rb 0.02167425520862 0.04159559244701 0.14803309382134 85.468 > 113 114 Rb 0.52167425520862 0.04159559244701 0.14803309382134 85.468 > 113 115 Rb 0.02167425520862 0.04159559244701 0.64803309382134 85.468 > 113 116 Rb 0.52167425520862 0.04159559244701 0.64803309382134 85.468 > 113 117 Rb 0.22832574479138 0.95840440755299 0.39803309382134 85.468 > 117 118 Rb 0.72832574479138 0.95840440755299 0.39803309382134 85.468 > 117 119 Rb 0.22832574479138 0.95840440755299 0.89803309382134 85.468 > 117 120 Rb 0.72832574479138 0.95840440755299 0.89803309382134 85.468 > 117 121 Rb 0.27167425520862 0.45840440755299 0.10196690617866 85.468 > 121 122 Rb 0.77167425520862 0.45840440755299 0.10196690617866 85.468 > 121 123 Rb 0.27167425520862 0.45840440755299 0.60196690617866 85.468 > 121 124 Rb 0.77167425520862 0.45840440755299 0.60196690617866 85.468 > 121 125 Rb 0.47832574479138 0.54159559244701 0.35196690617866 85.468 > 125 126 Rb 0.97832574479138 0.54159559244701 0.35196690617866 85.468 > 125 127 Rb 0.47832574479138 0.54159559244701 0.85196690617866 85.468 > 125 128 Rb 0.97832574479138 0.54159559244701 0.85196690617866 85.468 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6485806 0.0000000 0.0000000 0.0000000 3.6676806 0.0000000 0.0000000 0.0000000 3.6025291 -------------------------- Born effective charges -------------------------- 1 P 2.4702022 0.0000000 -0.0329266 0.0000000 2.7215631 0.0000000 -0.0491720 0.0000000 2.5255225 2 P 2.4702022 0.0000000 0.0329266 0.0000000 2.7215631 0.0000000 0.0491720 0.0000000 2.5255225 3 P 2.4702022 0.0000000 0.0329266 0.0000000 2.7215631 0.0000000 0.0491720 0.0000000 2.5255225 4 P 2.4702022 0.0000000 -0.0329266 0.0000000 2.7215631 0.0000000 -0.0491720 0.0000000 2.5255225 5 S -1.0474401 0.0000000 0.1080230 0.0000000 -1.1065838 0.0000000 0.0869167 0.0000000 -2.5154857 6 S -1.0474401 0.0000000 -0.1080230 0.0000000 -1.1065838 0.0000000 -0.0869167 0.0000000 -2.5154857 7 S -1.0474401 0.0000000 -0.1080230 0.0000000 -1.1065838 0.0000000 -0.0869167 0.0000000 -2.5154857 8 S -1.0474401 0.0000000 0.1080230 0.0000000 -1.1065838 0.0000000 0.0869167 0.0000000 -2.5154857 9 S -1.4307716 0.4749951 0.2524537 0.5571394 -2.0648398 -0.3724623 0.2241815 -0.3413483 -1.1906895 10 S -1.4307716 0.4749951 -0.2524537 0.5571394 -2.0648398 0.3724623 -0.2241815 0.3413483 -1.1906895 11 S -1.4307716 -0.4749951 -0.2524537 -0.5571394 -2.0648398 -0.3724623 -0.2241815 -0.3413483 -1.1906895 12 S -1.4307716 -0.4749951 0.2524537 -0.5571394 -2.0648398 0.3724623 0.2241815 0.3413483 -1.1906895 13 S -2.2990091 0.0000000 -0.5053875 0.0000000 -1.1936930 0.0000000 -0.4330152 0.0000000 -1.3337836 14 S -2.2990091 0.0000000 0.5053875 0.0000000 -1.1936930 0.0000000 0.4330152 0.0000000 -1.3337836 15 S -2.2990091 0.0000000 0.5053875 0.0000000 -1.1936930 0.0000000 0.4330152 0.0000000 -1.3337836 16 S -2.2990091 0.0000000 -0.5053875 0.0000000 -1.1936930 0.0000000 -0.4330152 0.0000000 -1.3337836 17 S -1.4307716 -0.4749951 0.2524537 -0.5571394 -2.0648398 0.3724623 0.2241815 0.3413483 -1.1906895 18 S -1.4307716 -0.4749951 -0.2524537 -0.5571394 -2.0648398 -0.3724623 -0.2241815 -0.3413483 -1.1906895 19 S -1.4307716 0.4749951 -0.2524537 0.5571394 -2.0648398 0.3724623 -0.2241815 0.3413483 -1.1906895 20 S -1.4307716 0.4749951 0.2524537 0.5571394 -2.0648398 -0.3724623 0.2241815 -0.3413483 -1.1906895 21 Rb 1.4653485 0.0000000 0.0214122 0.0000000 1.1285262 0.0000000 -0.0399804 0.0000000 1.5066736 22 Rb 1.4653485 0.0000000 -0.0214122 0.0000000 1.1285262 0.0000000 0.0399804 0.0000000 1.5066736 23 Rb 1.4653485 0.0000000 -0.0214122 0.0000000 1.1285262 0.0000000 0.0399804 0.0000000 1.5066736 24 Rb 1.4653485 0.0000000 0.0214122 0.0000000 1.1285262 0.0000000 -0.0399804 0.0000000 1.5066736 25 Rb 1.1362209 -0.1594877 -0.0306883 -0.0267701 1.2899336 -0.0373692 -0.0927963 -0.0858922 1.0992261 26 Rb 1.1362209 -0.1594877 0.0306883 -0.0267701 1.2899336 0.0373692 0.0927963 0.0858922 1.0992261 27 Rb 1.1362209 0.1594877 0.0306883 0.0267701 1.2899336 -0.0373692 0.0927963 -0.0858922 1.0992261 28 Rb 1.1362209 0.1594877 -0.0306883 0.0267701 1.2899336 0.0373692 -0.0927963 0.0858922 1.0992261 29 Rb 1.1362209 -0.1594877 -0.0306883 -0.0267701 1.2899336 -0.0373692 -0.0927963 -0.0858922 1.0992261 30 Rb 1.1362209 -0.1594877 0.0306883 -0.0267701 1.2899336 0.0373692 0.0927963 0.0858922 1.0992261 31 Rb 1.1362209 0.1594877 0.0306883 0.0267701 1.2899336 -0.0373692 0.0927963 -0.0858922 1.0992261 32 Rb 1.1362209 0.1594877 -0.0306883 0.0267701 1.2899336 0.0373692 -0.0927963 0.0858922 1.0992261 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:30:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:30:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.245955199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.939714349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.322147509999999 Atomic positions (fractional): 1 P 0.22556093536336 0.75000000000000 0.51953428655207 30.974 2 P 0.27443906463664 0.25000000000000 0.01953428655206 30.974 3 P 0.72556093536336 0.75000000000000 0.98046571344793 30.974 4 P 0.77443906463664 0.25000000000000 0.48046571344793 30.974 5 S 0.20759386635883 0.75000000000000 0.73880876065785 32.065 6 S 0.29240613364117 0.25000000000000 0.23880876065785 32.065 7 S 0.70759386635883 0.75000000000000 0.76119123934215 32.065 8 S 0.79240613364117 0.25000000000000 0.26119123934215 32.065 9 S 0.66694843147112 0.40510655163429 0.54260849321255 32.065 10 S 0.83305156852888 0.59489344836571 0.04260849321255 32.065 11 S 0.16694843147112 0.09489344836571 0.95739150678745 32.065 12 S 0.33305156852888 0.90510655163429 0.45739150678745 32.065 13 S 0.97746070676077 0.25000000000000 0.57189170999953 32.065 14 S 0.52253929323923 0.75000000000000 0.07189170999953 32.065 15 S 0.47746070676077 0.25000000000000 0.92810829000047 32.065 16 S 0.02253929323923 0.75000000000000 0.42810829000047 32.065 17 S 0.66694843147112 0.09489344836571 0.54260849321255 32.065 18 S 0.83305156852888 0.90510655163429 0.04260849321255 32.065 19 S 0.16694843147112 0.40510655163429 0.95739150678745 32.065 20 S 0.33305156852888 0.59489344836571 0.45739150678745 32.065 21 Rb 0.15203984049915 0.75000000000000 0.08587331439387 85.468 22 Rb 0.34796015950085 0.25000000000000 0.58587331439387 85.468 23 Rb 0.65203984049915 0.75000000000000 0.41412668560613 85.468 24 Rb 0.84796015950085 0.25000000000000 0.91412668560613 85.468 25 Rb 0.95665148958276 0.95840440755299 0.70393381235732 85.468 26 Rb 0.54334851041724 0.04159559244701 0.20393381235732 85.468 27 Rb 0.45665148958276 0.54159559244701 0.79606618764268 85.468 28 Rb 0.04334851041724 0.45840440755299 0.29606618764268 85.468 29 Rb 0.04334851041724 0.04159559244701 0.29606618764268 85.468 30 Rb 0.45665148958276 0.95840440755299 0.79606618764268 85.468 31 Rb 0.54334851041724 0.45840440755299 0.20393381235732 85.468 32 Rb 0.95665148958276 0.54159559244701 0.70393381235732 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.491910399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.939714349999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.644295019999998 Atomic positions (fractional): 1 P 0.11278046768168 0.75000000000000 0.25976714327603 30.974 > 1 2 P 0.61278046768168 0.75000000000000 0.25976714327603 30.974 > 1 3 P 0.11278046768168 0.75000000000000 0.75976714327603 30.974 > 1 4 P 0.61278046768168 0.75000000000000 0.75976714327603 30.974 > 1 5 P 0.13721953231832 0.25000000000000 0.00976714327603 30.974 > 5 6 P 0.63721953231832 0.25000000000000 0.00976714327603 30.974 > 5 7 P 0.13721953231832 0.25000000000000 0.50976714327603 30.974 > 5 8 P 0.63721953231832 0.25000000000000 0.50976714327603 30.974 > 5 9 P 0.36278046768168 0.75000000000000 0.49023285672397 30.974 > 9 10 P 0.86278046768168 0.75000000000000 0.49023285672397 30.974 > 9 11 P 0.36278046768168 0.75000000000000 0.99023285672397 30.974 > 9 12 P 0.86278046768168 0.75000000000000 0.99023285672397 30.974 > 9 13 P 0.38721953231832 0.25000000000000 0.24023285672397 30.974 > 13 14 P 0.88721953231832 0.25000000000000 0.24023285672397 30.974 > 13 15 P 0.38721953231832 0.25000000000000 0.74023285672397 30.974 > 13 16 P 0.88721953231832 0.25000000000000 0.74023285672397 30.974 > 13 17 S 0.10379693317942 0.75000000000000 0.36940438032892 32.065 > 17 18 S 0.60379693317942 0.75000000000000 0.36940438032892 32.065 > 17 19 S 0.10379693317942 0.75000000000000 0.86940438032892 32.065 > 17 20 S 0.60379693317942 0.75000000000000 0.86940438032892 32.065 > 17 21 S 0.14620306682058 0.25000000000000 0.11940438032892 32.065 > 21 22 S 0.64620306682058 0.25000000000000 0.11940438032892 32.065 > 21 23 S 0.14620306682058 0.25000000000000 0.61940438032892 32.065 > 21 24 S 0.64620306682058 0.25000000000000 0.61940438032892 32.065 > 21 25 S 0.35379693317942 0.75000000000000 0.38059561967108 32.065 > 25 26 S 0.85379693317942 0.75000000000000 0.38059561967108 32.065 > 25 27 S 0.35379693317942 0.75000000000000 0.88059561967108 32.065 > 25 28 S 0.85379693317942 0.75000000000000 0.88059561967108 32.065 > 25 29 S 0.39620306682058 0.25000000000000 0.13059561967108 32.065 > 29 30 S 0.89620306682058 0.25000000000000 0.13059561967108 32.065 > 29 31 S 0.39620306682058 0.25000000000000 0.63059561967108 32.065 > 29 32 S 0.89620306682058 0.25000000000000 0.63059561967108 32.065 > 29 33 S 0.33347421573556 0.40510655163429 0.27130424660628 32.065 > 33 34 S 0.83347421573556 0.40510655163429 0.27130424660628 32.065 > 33 35 S 0.33347421573556 0.40510655163429 0.77130424660628 32.065 > 33 36 S 0.83347421573556 0.40510655163429 0.77130424660628 32.065 > 33 37 S 0.41652578426444 0.59489344836571 0.02130424660628 32.065 > 37 38 S 0.91652578426444 0.59489344836571 0.02130424660628 32.065 > 37 39 S 0.41652578426444 0.59489344836571 0.52130424660628 32.065 > 37 40 S 0.91652578426444 0.59489344836571 0.52130424660628 32.065 > 37 41 S 0.08347421573556 0.09489344836571 0.47869575339372 32.065 > 41 42 S 0.58347421573556 0.09489344836571 0.47869575339372 32.065 > 41 43 S 0.08347421573556 0.09489344836571 0.97869575339372 32.065 > 41 44 S 0.58347421573556 0.09489344836571 0.97869575339372 32.065 > 41 45 S 0.16652578426444 0.90510655163429 0.22869575339372 32.065 > 45 46 S 0.66652578426444 0.90510655163429 0.22869575339372 32.065 > 45 47 S 0.16652578426444 0.90510655163429 0.72869575339372 32.065 > 45 48 S 0.66652578426444 0.90510655163429 0.72869575339372 32.065 > 45 49 S 0.48873035338038 0.25000000000000 0.28594585499977 32.065 > 49 50 S 0.98873035338038 0.25000000000000 0.28594585499977 32.065 > 49 51 S 0.48873035338038 0.25000000000000 0.78594585499977 32.065 > 49 52 S 0.98873035338038 0.25000000000000 0.78594585499977 32.065 > 49 53 S 0.26126964661962 0.75000000000000 0.03594585499977 32.065 > 53 54 S 0.76126964661962 0.75000000000000 0.03594585499977 32.065 > 53 55 S 0.26126964661962 0.75000000000000 0.53594585499977 32.065 > 53 56 S 0.76126964661962 0.75000000000000 0.53594585499977 32.065 > 53 57 S 0.23873035338038 0.25000000000000 0.46405414500023 32.065 > 57 58 S 0.73873035338038 0.25000000000000 0.46405414500023 32.065 > 57 59 S 0.23873035338038 0.25000000000000 0.96405414500023 32.065 > 57 60 S 0.73873035338038 0.25000000000000 0.96405414500023 32.065 > 57 61 S 0.01126964661962 0.75000000000000 0.21405414500023 32.065 > 61 62 S 0.51126964661962 0.75000000000000 0.21405414500023 32.065 > 61 63 S 0.01126964661962 0.75000000000000 0.71405414500023 32.065 > 61 64 S 0.51126964661962 0.75000000000000 0.71405414500023 32.065 > 61 65 S 0.33347421573556 0.09489344836571 0.27130424660628 32.065 > 65 66 S 0.83347421573556 0.09489344836571 0.27130424660628 32.065 > 65 67 S 0.33347421573556 0.09489344836571 0.77130424660628 32.065 > 65 68 S 0.83347421573556 0.09489344836571 0.77130424660628 32.065 > 65 69 S 0.41652578426444 0.90510655163429 0.02130424660628 32.065 > 69 70 S 0.91652578426444 0.90510655163429 0.02130424660628 32.065 > 69 71 S 0.41652578426444 0.90510655163429 0.52130424660628 32.065 > 69 72 S 0.91652578426444 0.90510655163429 0.52130424660628 32.065 > 69 73 S 0.08347421573556 0.40510655163429 0.47869575339372 32.065 > 73 74 S 0.58347421573556 0.40510655163429 0.47869575339372 32.065 > 73 75 S 0.08347421573556 0.40510655163429 0.97869575339372 32.065 > 73 76 S 0.58347421573556 0.40510655163429 0.97869575339372 32.065 > 73 77 S 0.16652578426444 0.59489344836571 0.22869575339372 32.065 > 77 78 S 0.66652578426444 0.59489344836571 0.22869575339372 32.065 > 77 79 S 0.16652578426444 0.59489344836571 0.72869575339372 32.065 > 77 80 S 0.66652578426444 0.59489344836571 0.72869575339372 32.065 > 77 81 Rb 0.07601992024957 0.75000000000000 0.04293665719693 85.468 > 81 82 Rb 0.57601992024957 0.75000000000000 0.04293665719693 85.468 > 81 83 Rb 0.07601992024957 0.75000000000000 0.54293665719693 85.468 > 81 84 Rb 0.57601992024957 0.75000000000000 0.54293665719693 85.468 > 81 85 Rb 0.17398007975043 0.25000000000000 0.29293665719693 85.468 > 85 86 Rb 0.67398007975043 0.25000000000000 0.29293665719693 85.468 > 85 87 Rb 0.17398007975043 0.25000000000000 0.79293665719693 85.468 > 85 88 Rb 0.67398007975043 0.25000000000000 0.79293665719693 85.468 > 85 89 Rb 0.32601992024957 0.75000000000000 0.20706334280307 85.468 > 89 90 Rb 0.82601992024957 0.75000000000000 0.20706334280307 85.468 > 89 91 Rb 0.32601992024957 0.75000000000000 0.70706334280307 85.468 > 89 92 Rb 0.82601992024957 0.75000000000000 0.70706334280307 85.468 > 89 93 Rb 0.42398007975043 0.25000000000000 0.45706334280307 85.468 > 93 94 Rb 0.92398007975043 0.25000000000000 0.45706334280307 85.468 > 93 95 Rb 0.42398007975043 0.25000000000000 0.95706334280307 85.468 > 93 96 Rb 0.92398007975043 0.25000000000000 0.95706334280307 85.468 > 93 97 Rb 0.47832574479138 0.95840440755299 0.35196690617866 85.468 > 97 98 Rb 0.97832574479138 0.95840440755299 0.35196690617866 85.468 > 97 99 Rb 0.47832574479138 0.95840440755299 0.85196690617866 85.468 > 97 100 Rb 0.97832574479138 0.95840440755299 0.85196690617866 85.468 > 97 101 Rb 0.27167425520862 0.04159559244701 0.10196690617866 85.468 > 101 102 Rb 0.77167425520862 0.04159559244701 0.10196690617866 85.468 > 101 103 Rb 0.27167425520862 0.04159559244701 0.60196690617866 85.468 > 101 104 Rb 0.77167425520862 0.04159559244701 0.60196690617866 85.468 > 101 105 Rb 0.22832574479138 0.54159559244701 0.39803309382134 85.468 > 105 106 Rb 0.72832574479138 0.54159559244701 0.39803309382134 85.468 > 105 107 Rb 0.22832574479138 0.54159559244701 0.89803309382134 85.468 > 105 108 Rb 0.72832574479138 0.54159559244701 0.89803309382134 85.468 > 105 109 Rb 0.02167425520862 0.45840440755299 0.14803309382134 85.468 > 109 110 Rb 0.52167425520862 0.45840440755299 0.14803309382134 85.468 > 109 111 Rb 0.02167425520862 0.45840440755299 0.64803309382134 85.468 > 109 112 Rb 0.52167425520862 0.45840440755299 0.64803309382134 85.468 > 109 113 Rb 0.02167425520862 0.04159559244701 0.14803309382134 85.468 > 113 114 Rb 0.52167425520862 0.04159559244701 0.14803309382134 85.468 > 113 115 Rb 0.02167425520862 0.04159559244701 0.64803309382134 85.468 > 113 116 Rb 0.52167425520862 0.04159559244701 0.64803309382134 85.468 > 113 117 Rb 0.22832574479138 0.95840440755299 0.39803309382134 85.468 > 117 118 Rb 0.72832574479138 0.95840440755299 0.39803309382134 85.468 > 117 119 Rb 0.22832574479138 0.95840440755299 0.89803309382134 85.468 > 117 120 Rb 0.72832574479138 0.95840440755299 0.89803309382134 85.468 > 117 121 Rb 0.27167425520862 0.45840440755299 0.10196690617866 85.468 > 121 122 Rb 0.77167425520862 0.45840440755299 0.10196690617866 85.468 > 121 123 Rb 0.27167425520862 0.45840440755299 0.60196690617866 85.468 > 121 124 Rb 0.77167425520862 0.45840440755299 0.60196690617866 85.468 > 121 125 Rb 0.47832574479138 0.54159559244701 0.35196690617866 85.468 > 125 126 Rb 0.97832574479138 0.54159559244701 0.35196690617866 85.468 > 125 127 Rb 0.47832574479138 0.54159559244701 0.85196690617866 85.468 > 125 128 Rb 0.97832574479138 0.54159559244701 0.85196690617866 85.468 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6485806 0.0000000 0.0000000 0.0000000 3.6676806 0.0000000 0.0000000 0.0000000 3.6025291 -------------------------- Born effective charges -------------------------- 1 P 2.4702022 0.0000000 -0.0329266 0.0000000 2.7215631 0.0000000 -0.0491720 0.0000000 2.5255225 2 P 2.4702022 0.0000000 0.0329266 0.0000000 2.7215631 0.0000000 0.0491720 0.0000000 2.5255225 3 P 2.4702022 0.0000000 0.0329266 0.0000000 2.7215631 0.0000000 0.0491720 0.0000000 2.5255225 4 P 2.4702022 0.0000000 -0.0329266 0.0000000 2.7215631 0.0000000 -0.0491720 0.0000000 2.5255225 5 S -1.0474401 0.0000000 0.1080230 0.0000000 -1.1065838 0.0000000 0.0869167 0.0000000 -2.5154857 6 S -1.0474401 0.0000000 -0.1080230 0.0000000 -1.1065838 0.0000000 -0.0869167 0.0000000 -2.5154857 7 S -1.0474401 0.0000000 -0.1080230 0.0000000 -1.1065838 0.0000000 -0.0869167 0.0000000 -2.5154857 8 S -1.0474401 0.0000000 0.1080230 0.0000000 -1.1065838 0.0000000 0.0869167 0.0000000 -2.5154857 9 S -1.4307716 0.4749951 0.2524537 0.5571394 -2.0648398 -0.3724623 0.2241815 -0.3413483 -1.1906895 10 S -1.4307716 0.4749951 -0.2524537 0.5571394 -2.0648398 0.3724623 -0.2241815 0.3413483 -1.1906895 11 S -1.4307716 -0.4749951 -0.2524537 -0.5571394 -2.0648398 -0.3724623 -0.2241815 -0.3413483 -1.1906895 12 S -1.4307716 -0.4749951 0.2524537 -0.5571394 -2.0648398 0.3724623 0.2241815 0.3413483 -1.1906895 13 S -2.2990091 0.0000000 -0.5053875 0.0000000 -1.1936930 0.0000000 -0.4330152 0.0000000 -1.3337836 14 S -2.2990091 0.0000000 0.5053875 0.0000000 -1.1936930 0.0000000 0.4330152 0.0000000 -1.3337836 15 S -2.2990091 0.0000000 0.5053875 0.0000000 -1.1936930 0.0000000 0.4330152 0.0000000 -1.3337836 16 S -2.2990091 0.0000000 -0.5053875 0.0000000 -1.1936930 0.0000000 -0.4330152 0.0000000 -1.3337836 17 S -1.4307716 -0.4749951 0.2524537 -0.5571394 -2.0648398 0.3724623 0.2241815 0.3413483 -1.1906895 18 S -1.4307716 -0.4749951 -0.2524537 -0.5571394 -2.0648398 -0.3724623 -0.2241815 -0.3413483 -1.1906895 19 S -1.4307716 0.4749951 -0.2524537 0.5571394 -2.0648398 0.3724623 -0.2241815 0.3413483 -1.1906895 20 S -1.4307716 0.4749951 0.2524537 0.5571394 -2.0648398 -0.3724623 0.2241815 -0.3413483 -1.1906895 21 Rb 1.4653485 0.0000000 0.0214122 0.0000000 1.1285262 0.0000000 -0.0399804 0.0000000 1.5066736 22 Rb 1.4653485 0.0000000 -0.0214122 0.0000000 1.1285262 0.0000000 0.0399804 0.0000000 1.5066736 23 Rb 1.4653485 0.0000000 -0.0214122 0.0000000 1.1285262 0.0000000 0.0399804 0.0000000 1.5066736 24 Rb 1.4653485 0.0000000 0.0214122 0.0000000 1.1285262 0.0000000 -0.0399804 0.0000000 1.5066736 25 Rb 1.1362209 -0.1594877 -0.0306883 -0.0267701 1.2899336 -0.0373692 -0.0927963 -0.0858922 1.0992261 26 Rb 1.1362209 -0.1594877 0.0306883 -0.0267701 1.2899336 0.0373692 0.0927963 0.0858922 1.0992261 27 Rb 1.1362209 0.1594877 0.0306883 0.0267701 1.2899336 -0.0373692 0.0927963 -0.0858922 1.0992261 28 Rb 1.1362209 0.1594877 -0.0306883 0.0267701 1.2899336 0.0373692 -0.0927963 0.0858922 1.0992261 29 Rb 1.1362209 -0.1594877 -0.0306883 -0.0267701 1.2899336 -0.0373692 -0.0927963 -0.0858922 1.0992261 30 Rb 1.1362209 -0.1594877 0.0306883 -0.0267701 1.2899336 0.0373692 0.0927963 0.0858922 1.0992261 31 Rb 1.1362209 0.1594877 0.0306883 0.0267701 1.2899336 -0.0373692 0.0927963 -0.0858922 1.0992261 32 Rb 1.1362209 0.1594877 -0.0306883 0.0267701 1.2899336 0.0373692 -0.0927963 0.0858922 1.0992261 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 5 5 ] 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: 281, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 27 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 0.610 ( 0.000 0.000 0.000) 0.000 0.787 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.745 ( 0.000 0.000 0.000) 0.000 5.751 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.587 ( 0.000 0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 7.630 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 7.715 ( 0.000 0.000 0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 7.738 ( 0.000 0.000 0.000) 0.000 7.749 ( 0.000 0.000 0.000) 0.000 7.838 ( 0.000 0.000 0.000) 0.000 12.211 ( 0.000 0.000 0.000) 0.000 12.214 ( 0.000 0.000 0.000) 0.000 12.221 ( 0.000 0.000 0.000) 0.000 12.223 ( 0.000 0.000 0.000) 0.000 15.611 ( 0.000 0.000 0.000) 0.000 15.648 ( 0.000 0.000 0.000) 0.000 15.761 ( 0.000 0.000 0.000) 0.000 15.827 ( 0.000 0.000 0.000) 0.000 15.843 ( 0.000 0.000 0.000) 0.000 15.918 ( 0.000 0.000 0.000) 0.000 15.918 ( 0.000 0.000 0.000) 0.000 16.010 ( 0.000 0.000 0.000) 0.000 16.136 ( 0.000 0.000 0.000) 0.000 16.301 ( 0.000 0.000 0.000) 0.000 16.307 ( 0.000 0.000 0.000) 0.000 16.512 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 13.291 0.000 0.000) 13.291 0.365 ( 16.853 0.000 0.000) 16.853 0.593 ( -0.973 0.000 0.000) 0.973 0.678 ( 29.897 0.000 0.000) 29.897 0.821 ( 3.262 0.000 0.000) 3.262 1.004 ( -0.604 0.000 0.000) 0.604 1.255 ( 0.436 0.000 0.000) 0.436 1.283 ( -5.416 0.000 0.000) 5.416 1.327 ( -8.485 0.000 0.000) 8.485 1.331 ( 5.590 0.000 0.000) 5.590 1.357 ( 2.690 0.000 0.000) 2.690 1.413 ( 0.885 0.000 0.000) 0.885 1.533 ( 1.824 0.000 0.000) 1.824 1.539 ( 8.652 0.000 0.000) 8.652 1.598 ( -8.250 0.000 0.000) 8.250 1.711 ( -3.479 0.000 0.000) 3.479 1.712 ( 3.755 0.000 0.000) 3.755 1.728 ( 1.216 0.000 0.000) 1.216 1.760 ( 1.462 0.000 0.000) 1.462 1.789 ( -3.568 0.000 0.000) 3.568 1.883 ( 2.855 0.000 0.000) 2.855 1.962 ( 0.314 0.000 0.000) 0.314 1.987 ( 5.725 0.000 0.000) 5.725 1.988 ( 1.075 0.000 0.000) 1.075 2.021 ( -1.067 0.000 0.000) 1.067 2.028 ( -0.975 0.000 0.000) 0.975 2.090 ( 0.701 0.000 0.000) 0.701 2.129 ( -6.566 0.000 0.000) 6.566 2.182 ( 1.119 0.000 0.000) 1.119 2.261 ( 4.639 0.000 0.000) 4.639 2.283 ( 9.709 0.000 0.000) 9.709 2.340 ( 3.362 0.000 0.000) 3.362 2.349 ( 2.288 0.000 0.000) 2.288 2.384 ( -8.671 0.000 0.000) 8.671 2.487 ( -3.111 0.000 0.000) 3.111 2.518 ( 2.406 0.000 0.000) 2.406 2.527 ( -3.370 0.000 0.000) 3.370 2.659 ( 2.080 0.000 0.000) 2.080 2.736 ( -1.042 0.000 0.000) 1.042 2.799 ( -3.948 0.000 0.000) 3.948 2.806 ( -4.456 0.000 0.000) 4.456 2.888 ( -0.019 0.000 0.000) 0.019 2.914 ( -3.448 0.000 0.000) 3.448 2.972 ( 1.127 0.000 0.000) 1.127 2.980 ( -1.871 0.000 0.000) 1.871 3.095 ( -0.305 0.000 0.000) 0.305 3.155 ( 5.276 0.000 0.000) 5.276 3.190 ( -0.066 0.000 0.000) 0.066 3.220 ( -0.722 0.000 0.000) 0.722 3.244 ( -0.536 0.000 0.000) 0.536 3.261 ( -0.858 0.000 0.000) 0.858 3.544 ( -3.743 0.000 0.000) 3.743 3.610 ( 2.647 0.000 0.000) 2.647 3.755 ( -0.295 0.000 0.000) 0.295 3.805 ( -1.365 0.000 0.000) 1.365 3.807 ( 3.675 0.000 0.000) 3.675 3.826 ( 0.942 0.000 0.000) 0.942 3.862 ( -1.695 0.000 0.000) 1.695 3.894 ( -0.358 0.000 0.000) 0.358 4.186 ( -4.586 0.000 0.000) 4.586 5.700 ( 0.004 0.000 0.000) 0.004 5.732 ( -0.711 0.000 0.000) 0.711 5.736 ( 1.169 0.000 0.000) 1.169 5.764 ( 0.625 0.000 0.000) 0.625 5.818 ( 0.363 0.000 0.000) 0.363 5.838 ( 0.825 0.000 0.000) 0.825 5.845 ( -0.222 0.000 0.000) 0.222 5.915 ( -0.882 0.000 0.000) 0.882 7.567 ( -0.285 0.000 0.000) 0.285 7.581 ( -0.213 0.000 0.000) 0.213 7.589 ( -0.419 0.000 0.000) 0.419 7.601 ( 0.173 0.000 0.000) 0.173 7.617 ( 0.263 0.000 0.000) 0.263 7.627 ( -0.242 0.000 0.000) 0.242 7.673 ( -0.151 0.000 0.000) 0.151 7.719 ( 0.362 0.000 0.000) 0.362 7.733 ( -0.571 0.000 0.000) 0.571 7.738 ( 1.047 0.000 0.000) 1.047 7.744 ( -0.371 0.000 0.000) 0.371 7.828 ( -0.891 0.000 0.000) 0.891 12.211 ( 0.049 0.000 0.000) 0.049 12.216 ( 0.132 0.000 0.000) 0.132 12.221 ( -0.095 0.000 0.000) 0.095 12.223 ( -0.036 0.000 0.000) 0.036 15.636 ( 2.033 0.000 0.000) 2.033 15.751 ( -0.760 0.000 0.000) 0.760 15.802 ( -2.051 0.000 0.000) 2.051 15.811 ( -2.258 0.000 0.000) 2.258 15.921 ( 0.335 0.000 0.000) 0.335 15.934 ( 1.249 0.000 0.000) 1.249 15.965 ( 0.788 0.000 0.000) 0.788 15.995 ( -1.262 0.000 0.000) 1.262 16.328 ( 2.363 0.000 0.000) 2.363 16.345 ( 3.211 0.000 0.000) 3.211 16.496 ( -1.432 0.000 0.000) 1.432 16.552 ( -1.625 0.000 0.000) 1.625 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 4.891 0.000 0.000) 4.891 0.580 ( -0.552 0.000 0.000) 0.552 0.725 ( 16.178 0.000 0.000) 16.178 0.927 ( 5.783 0.000 0.000) 5.783 1.001 ( -0.275 0.000 0.000) 0.275 1.046 ( -11.672 0.000 0.000) 11.672 1.181 ( -2.802 0.000 0.000) 2.802 1.219 ( -4.304 0.000 0.000) 4.304 1.285 ( 18.584 0.000 0.000) 18.584 1.393 ( 1.135 0.000 0.000) 1.135 1.431 ( 1.779 0.000 0.000) 1.779 1.474 ( 4.981 0.000 0.000) 4.981 1.491 ( 0.329 0.000 0.000) 0.329 1.538 ( -1.715 0.000 0.000) 1.715 1.652 ( -1.636 0.000 0.000) 1.636 1.739 ( -2.400 0.000 0.000) 2.400 1.746 ( -0.658 0.000 0.000) 0.658 1.747 ( -0.223 0.000 0.000) 0.223 1.768 ( 10.742 0.000 0.000) 10.742 1.792 ( 1.193 0.000 0.000) 1.193 1.864 ( -8.816 0.000 0.000) 8.816 1.941 ( -3.738 0.000 0.000) 3.738 1.955 ( -0.156 0.000 0.000) 0.156 1.980 ( -4.259 0.000 0.000) 4.259 1.992 ( -0.524 0.000 0.000) 0.524 1.994 ( -1.098 0.000 0.000) 1.098 2.103 ( 4.417 0.000 0.000) 4.417 2.170 ( 5.426 0.000 0.000) 5.426 2.205 ( -6.120 0.000 0.000) 6.120 2.232 ( 1.581 0.000 0.000) 1.581 2.395 ( -1.089 0.000 0.000) 1.089 2.406 ( 2.165 0.000 0.000) 2.165 2.418 ( 7.566 0.000 0.000) 7.566 2.432 ( 0.580 0.000 0.000) 0.580 2.438 ( 4.825 0.000 0.000) 4.825 2.439 ( -3.888 0.000 0.000) 3.888 2.596 ( 4.777 0.000 0.000) 4.777 2.637 ( -3.634 0.000 0.000) 3.634 2.678 ( -6.659 0.000 0.000) 6.659 2.690 ( -3.341 0.000 0.000) 3.341 2.775 ( 2.578 0.000 0.000) 2.578 2.845 ( -3.050 0.000 0.000) 3.050 2.882 ( 0.013 0.000 0.000) 0.013 2.915 ( -3.193 0.000 0.000) 3.193 3.020 ( 2.676 0.000 0.000) 2.676 3.072 ( -1.893 0.000 0.000) 1.893 3.193 ( 0.351 0.000 0.000) 0.351 3.204 ( -0.667 0.000 0.000) 0.667 3.234 ( -0.236 0.000 0.000) 0.236 3.241 ( -0.838 0.000 0.000) 0.838 3.286 ( 6.635 0.000 0.000) 6.635 3.431 ( -6.388 0.000 0.000) 6.388 3.678 ( 3.324 0.000 0.000) 3.324 3.741 ( -1.952 0.000 0.000) 1.952 3.782 ( 0.356 0.000 0.000) 0.356 3.816 ( -2.210 0.000 0.000) 2.210 3.851 ( 1.216 0.000 0.000) 1.216 3.873 ( -0.448 0.000 0.000) 0.448 3.922 ( 5.552 0.000 0.000) 5.552 4.060 ( -6.566 0.000 0.000) 6.566 5.705 ( 0.406 0.000 0.000) 0.406 5.717 ( -0.653 0.000 0.000) 0.653 5.761 ( 0.955 0.000 0.000) 0.955 5.772 ( -0.024 0.000 0.000) 0.024 5.827 ( 0.501 0.000 0.000) 0.501 5.838 ( -0.417 0.000 0.000) 0.417 5.862 ( 1.276 0.000 0.000) 1.276 5.890 ( -1.322 0.000 0.000) 1.322 7.567 ( 0.237 0.000 0.000) 0.237 7.574 ( -0.413 0.000 0.000) 0.413 7.584 ( 0.072 0.000 0.000) 0.072 7.591 ( -0.536 0.000 0.000) 0.536 7.624 ( 0.077 0.000 0.000) 0.077 7.628 ( -0.001 0.000 0.000) 0.001 7.680 ( 1.110 0.000 0.000) 1.110 7.711 ( -1.394 0.000 0.000) 1.394 7.727 ( 0.351 0.000 0.000) 0.351 7.735 ( -0.392 0.000 0.000) 0.392 7.768 ( 1.579 0.000 0.000) 1.579 7.802 ( -1.472 0.000 0.000) 1.472 12.214 ( 0.239 0.000 0.000) 0.239 12.219 ( 0.083 0.000 0.000) 0.083 12.219 ( -0.150 0.000 0.000) 0.150 12.221 ( -0.151 0.000 0.000) 0.151 15.685 ( 2.329 0.000 0.000) 2.329 15.731 ( -1.484 0.000 0.000) 1.484 15.760 ( -1.001 0.000 0.000) 1.001 15.768 ( -1.429 0.000 0.000) 1.429 15.935 ( 0.970 0.000 0.000) 0.970 15.961 ( 1.039 0.000 0.000) 1.039 15.963 ( -1.524 0.000 0.000) 1.524 15.974 ( -0.053 0.000 0.000) 0.053 16.390 ( 3.090 0.000 0.000) 3.090 16.426 ( 3.886 0.000 0.000) 3.886 16.452 ( -2.508 0.000 0.000) 2.508 16.502 ( -2.959 0.000 0.000) 2.959 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 0.000 17.249 0.000) 17.249 0.304 ( 0.000 17.081 0.000) 17.081 0.554 ( 0.000 27.904 0.000) 27.904 0.703 ( 0.000 9.184 0.000) 9.184 0.905 ( 0.000 11.042 0.000) 11.042 1.035 ( 0.000 1.222 0.000) 1.222 1.218 ( 0.000 -11.168 0.000) 11.168 1.220 ( 0.000 -2.854 0.000) 2.854 1.284 ( 0.000 -10.383 0.000) 10.383 1.300 ( 0.000 -4.849 0.000) 4.849 1.420 ( 0.000 0.349 0.000) 0.349 1.422 ( 0.000 -0.297 0.000) 0.297 1.482 ( 0.000 -0.115 0.000) 0.115 1.569 ( 0.000 5.632 0.000) 5.632 1.618 ( 0.000 -0.838 0.000) 0.838 1.690 ( 0.000 -4.030 0.000) 4.030 1.713 ( 0.000 -6.105 0.000) 6.105 1.756 ( 0.000 3.780 0.000) 3.780 1.829 ( 0.000 7.500 0.000) 7.500 1.834 ( 0.000 -0.351 0.000) 0.351 1.877 ( 0.000 3.401 0.000) 3.401 1.881 ( 0.000 -3.393 0.000) 3.393 1.929 ( 0.000 -0.302 0.000) 0.302 2.021 ( 0.000 -0.033 0.000) 0.033 2.058 ( 0.000 -2.667 0.000) 2.667 2.061 ( 0.000 3.351 0.000) 3.351 2.098 ( 0.000 2.519 0.000) 2.519 2.126 ( 0.000 3.027 0.000) 3.027 2.151 ( 0.000 -3.021 0.000) 3.021 2.213 ( 0.000 1.465 0.000) 1.465 2.262 ( 0.000 2.096 0.000) 2.096 2.329 ( 0.000 2.561 0.000) 2.561 2.344 ( 0.000 3.102 0.000) 3.102 2.472 ( 0.000 -4.441 0.000) 4.441 2.504 ( 0.000 -0.026 0.000) 0.026 2.587 ( 0.000 -2.964 0.000) 2.964 2.589 ( 0.000 1.564 0.000) 1.564 2.710 ( 0.000 -3.451 0.000) 3.451 2.712 ( 0.000 -3.273 0.000) 3.273 2.808 ( 0.000 -4.410 0.000) 4.410 2.813 ( 0.000 -4.476 0.000) 4.476 2.852 ( 0.000 -2.550 0.000) 2.550 2.892 ( 0.000 -2.587 0.000) 2.587 2.958 ( 0.000 -2.053 0.000) 2.053 2.972 ( 0.000 0.563 0.000) 0.563 3.055 ( 0.000 -2.203 0.000) 2.203 3.114 ( 0.000 1.638 0.000) 1.638 3.123 ( 0.000 0.238 0.000) 0.238 3.203 ( 0.000 0.957 0.000) 0.957 3.262 ( 0.000 0.330 0.000) 0.330 3.272 ( 0.000 2.102 0.000) 2.102 3.275 ( 0.000 0.143 0.000) 0.143 3.617 ( 0.000 3.975 0.000) 3.975 3.783 ( 0.000 1.804 0.000) 1.804 3.788 ( 0.000 2.139 0.000) 2.139 3.819 ( 0.000 0.384 0.000) 0.384 3.860 ( 0.000 -2.232 0.000) 2.232 3.889 ( 0.000 -0.945 0.000) 0.945 3.897 ( 0.000 5.494 0.000) 5.494 4.287 ( 0.000 -4.004 0.000) 4.004 5.702 ( 0.000 0.182 0.000) 0.182 5.718 ( 0.000 -0.217 0.000) 0.217 5.740 ( 0.000 -0.410 0.000) 0.410 5.746 ( 0.000 -0.444 0.000) 0.444 5.828 ( 0.000 1.397 0.000) 1.397 5.833 ( 0.000 0.416 0.000) 0.416 5.848 ( 0.000 0.034 0.000) 0.034 5.916 ( 0.000 -0.964 0.000) 0.964 7.575 ( 0.000 0.825 0.000) 0.825 7.584 ( 0.000 0.093 0.000) 0.093 7.586 ( 0.000 -0.072 0.000) 0.072 7.590 ( 0.000 -0.401 0.000) 0.401 7.597 ( 0.000 1.360 0.000) 1.360 7.618 ( 0.000 -1.096 0.000) 1.096 7.661 ( 0.000 -1.385 0.000) 1.385 7.714 ( 0.000 -1.440 0.000) 1.440 7.744 ( 0.000 0.775 0.000) 0.775 7.756 ( 0.000 0.624 0.000) 0.624 7.788 ( 0.000 1.120 0.000) 1.120 7.836 ( 0.000 -0.261 0.000) 0.261 12.210 ( 0.000 -0.058 0.000) 0.058 12.213 ( 0.000 -0.143 0.000) 0.143 12.221 ( 0.000 -0.007 0.000) 0.007 12.223 ( 0.000 -0.048 0.000) 0.048 15.619 ( 0.000 0.719 0.000) 0.719 15.647 ( 0.000 -0.165 0.000) 0.165 15.804 ( 0.000 4.473 0.000) 4.473 15.834 ( 0.000 0.686 0.000) 0.686 15.864 ( 0.000 2.322 0.000) 2.322 15.907 ( 0.000 -1.051 0.000) 1.051 16.025 ( 0.000 1.230 0.000) 1.230 16.101 ( 0.000 -3.561 0.000) 3.561 16.273 ( 0.000 -3.219 0.000) 3.219 16.288 ( 0.000 -1.410 0.000) 1.410 16.537 ( 0.000 2.581 0.000) 2.581 16.724 ( 0.000 -2.230 0.000) 2.230 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 12.795 11.018 0.000) 16.885 0.491 ( 13.488 6.856 0.000) 15.130 0.684 ( 7.346 10.168 0.000) 12.544 0.709 ( 0.545 10.682 0.000) 10.696 0.995 ( -2.189 -0.829 0.000) 2.341 1.042 ( 11.056 14.726 0.000) 18.414 1.211 ( -0.818 -5.441 0.000) 5.502 1.220 ( -2.929 -5.285 0.000) 6.043 1.299 ( 4.777 -4.691 0.000) 6.695 1.334 ( -6.506 0.811 0.000) 6.556 1.354 ( 4.464 -3.474 0.000) 5.656 1.415 ( -1.012 2.185 0.000) 2.408 1.516 ( -1.550 2.260 0.000) 2.740 1.527 ( 6.899 -1.207 0.000) 7.004 1.661 ( -1.752 -0.160 0.000) 1.760 1.663 ( 0.615 -4.229 0.000) 4.273 1.681 ( -5.469 2.145 0.000) 5.875 1.713 ( 0.262 -1.944 0.000) 1.962 1.794 ( 0.923 4.053 0.000) 4.157 1.842 ( -1.543 1.551 0.000) 2.188 1.905 ( 1.632 1.295 0.000) 2.083 1.909 ( 0.960 -3.796 0.000) 3.916 1.974 ( 3.151 0.579 0.000) 3.204 1.985 ( -3.218 -1.688 0.000) 3.633 2.045 ( -1.049 1.686 0.000) 1.986 2.069 ( 1.651 4.595 0.000) 4.883 2.077 ( 0.785 -0.060 0.000) 0.787 2.152 ( 0.643 -3.075 0.000) 3.141 2.185 ( -2.268 4.091 0.000) 4.677 2.263 ( 6.308 -1.865 0.000) 6.578 2.273 ( 1.035 0.528 0.000) 1.162 2.346 ( 2.113 0.029 0.000) 2.113 2.367 ( -3.429 -0.867 0.000) 3.537 2.399 ( -1.002 3.984 0.000) 4.108 2.448 ( -2.944 -3.880 0.000) 4.870 2.546 ( -2.777 1.926 0.000) 3.379 2.549 ( -0.045 3.072 0.000) 3.072 2.651 ( 2.442 -0.920 0.000) 2.609 2.686 ( -1.911 -4.479 0.000) 4.870 2.782 ( -2.568 -3.815 0.000) 4.599 2.802 ( -0.918 -0.132 0.000) 0.928 2.862 ( 0.789 -2.012 0.000) 2.161 2.899 ( -2.126 -0.034 0.000) 2.127 2.959 ( -0.040 -1.925 0.000) 1.925 2.979 ( 1.051 0.845 0.000) 1.348 3.109 ( -0.683 2.017 0.000) 2.130 3.127 ( 5.777 -2.831 0.000) 6.433 3.203 ( 0.145 1.173 0.000) 1.182 3.245 ( -1.301 1.436 0.000) 1.937 3.256 ( -0.496 0.643 0.000) 0.812 3.271 ( 0.054 0.413 0.000) 0.417 3.394 ( 5.894 -9.236 0.000) 10.956 3.622 ( 1.028 1.669 0.000) 1.960 3.768 ( -1.474 1.082 0.000) 1.828 3.821 ( 2.058 0.496 0.000) 2.117 3.829 ( -1.331 -2.066 0.000) 2.457 3.844 ( 1.589 0.693 0.000) 1.734 3.871 ( -2.375 5.298 0.000) 5.806 3.899 ( 0.330 -0.063 0.000) 0.336 4.154 ( -8.102 -3.180 0.000) 8.704 5.701 ( -0.030 0.092 0.000) 0.097 5.722 ( 0.817 -0.872 0.000) 1.195 5.730 ( -0.576 -0.137 0.000) 0.592 5.756 ( 0.464 -0.751 0.000) 0.883 5.830 ( 0.202 1.215 0.000) 1.232 5.842 ( 0.754 0.374 0.000) 0.842 5.851 ( -0.050 0.360 0.000) 0.364 5.907 ( -0.766 -0.828 0.000) 1.128 7.566 ( -0.282 0.099 0.000) 0.299 7.584 ( -0.424 -0.397 0.000) 0.581 7.588 ( -0.161 -0.956 0.000) 0.969 7.591 ( -0.533 0.964 0.000) 1.102 7.606 ( 1.099 -0.218 0.000) 1.121 7.616 ( -0.048 -0.815 0.000) 0.817 7.659 ( -0.132 -1.305 0.000) 1.311 7.714 ( -0.328 -1.687 0.000) 1.719 7.752 ( 0.794 1.035 0.000) 1.305 7.753 ( -0.702 2.571 0.000) 2.665 7.754 ( -0.047 0.923 0.000) 0.924 7.846 ( -0.554 0.711 0.000) 0.901 12.210 ( 0.060 -0.037 0.000) 0.070 12.215 ( 0.118 -0.173 0.000) 0.210 12.221 ( -0.063 0.020 0.000) 0.066 12.223 ( -0.018 -0.017 0.000) 0.025 15.643 ( 2.242 0.723 0.000) 2.356 15.738 ( 3.493 -4.722 0.000) 5.873 15.784 ( -1.251 3.091 0.000) 3.334 15.812 ( -2.078 1.371 0.000) 2.490 15.866 ( 0.627 1.578 0.000) 1.698 15.919 ( 0.881 -1.194 0.000) 1.484 16.013 ( -0.951 1.306 0.000) 1.615 16.058 ( -2.597 0.456 0.000) 2.637 16.308 ( 2.792 -2.416 0.000) 3.693 16.326 ( 3.307 -1.507 0.000) 3.634 16.503 ( -2.566 1.694 0.000) 3.075 16.605 ( -5.402 2.213 0.000) 5.837 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 3.068 13.242 0.000) 13.593 0.708 ( 1.996 10.844 0.000) 11.026 0.788 ( 11.931 6.410 0.000) 13.544 0.837 ( 8.577 -6.362 0.000) 10.678 0.977 ( 0.494 -1.700 0.000) 1.770 1.100 ( -2.761 -4.778 0.000) 5.518 1.110 ( -10.554 4.663 0.000) 11.538 1.142 ( -5.119 -2.317 0.000) 5.619 1.378 ( 4.559 -1.563 0.000) 4.820 1.381 ( 2.534 -4.864 0.000) 5.485 1.444 ( 2.526 -1.942 0.000) 3.186 1.468 ( 5.550 9.350 0.000) 10.873 1.540 ( 3.414 2.463 0.000) 4.210 1.553 ( -0.211 4.455 0.000) 4.460 1.620 ( 1.816 -4.593 0.000) 4.939 1.659 ( 0.054 -6.412 0.000) 6.412 1.692 ( -1.055 -0.819 0.000) 1.336 1.771 ( 7.865 -0.226 0.000) 7.869 1.798 ( -4.590 1.032 0.000) 4.705 1.845 ( 1.362 2.475 0.000) 2.825 1.869 ( -3.019 2.035 0.000) 3.641 1.915 ( -3.492 -2.323 0.000) 4.194 1.924 ( 1.003 -3.068 0.000) 3.228 1.981 ( -4.597 0.768 0.000) 4.661 1.997 ( 0.329 1.316 0.000) 1.357 2.042 ( -3.576 3.615 0.000) 5.085 2.132 ( 2.940 2.699 0.000) 3.991 2.173 ( 0.746 1.305 0.000) 1.503 2.211 ( 3.477 -1.761 0.000) 3.897 2.231 ( -2.666 2.439 0.000) 3.613 2.327 ( 2.122 -3.550 0.000) 4.136 2.342 ( -1.305 -3.870 0.000) 4.084 2.364 ( 0.183 -5.619 0.000) 5.622 2.388 ( -3.569 -3.090 0.000) 4.720 2.439 ( 4.290 -2.042 0.000) 4.751 2.532 ( -1.401 1.844 0.000) 2.316 2.608 ( 3.593 1.818 0.000) 4.027 2.627 ( 0.510 0.259 0.000) 0.572 2.690 ( -1.034 0.425 0.000) 1.118 2.714 ( -3.439 1.241 0.000) 3.656 2.804 ( 2.045 2.648 0.000) 3.346 2.853 ( -1.993 0.931 0.000) 2.200 2.885 ( 1.624 0.957 0.000) 1.885 2.936 ( -2.209 1.494 0.000) 2.667 3.017 ( 2.323 0.401 0.000) 2.357 3.073 ( -2.527 1.944 0.000) 3.188 3.206 ( 0.548 1.224 0.000) 1.341 3.220 ( -0.843 1.355 0.000) 1.596 3.242 ( 0.193 0.587 0.000) 0.618 3.254 ( -1.100 1.102 0.000) 1.557 3.279 ( 6.367 -1.036 0.000) 6.450 3.398 ( -3.664 -3.201 0.000) 4.865 3.678 ( 4.143 -0.134 0.000) 4.145 3.745 ( -0.293 -1.404 0.000) 1.435 3.775 ( -2.123 -3.414 0.000) 4.020 3.791 ( -4.833 3.138 0.000) 5.762 3.872 ( 1.003 1.039 0.000) 1.444 3.883 ( 0.757 0.211 0.000) 0.786 3.913 ( 2.660 -0.475 0.000) 2.702 4.005 ( -5.424 -4.977 0.000) 7.361 5.705 ( 0.414 0.089 0.000) 0.424 5.717 ( -0.591 0.071 0.000) 0.595 5.745 ( 1.055 -1.336 0.000) 1.703 5.760 ( -0.231 -1.122 0.000) 1.146 5.836 ( 0.393 0.879 0.000) 0.963 5.845 ( -0.380 0.640 0.000) 0.744 5.862 ( 1.047 0.059 0.000) 1.048 5.886 ( -1.113 -0.453 0.000) 1.201 7.567 ( 0.260 0.103 0.000) 0.280 7.575 ( -0.432 -0.092 0.000) 0.442 7.580 ( -0.336 -0.128 0.000) 0.359 7.580 ( -0.317 -0.811 0.000) 0.871 7.617 ( 0.151 -0.484 0.000) 0.507 7.620 ( 0.093 -0.633 0.000) 0.640 7.667 ( 1.048 -1.331 0.000) 1.694 7.695 ( -1.279 -1.601 0.000) 2.050 7.751 ( 0.083 2.270 0.000) 2.272 7.752 ( -0.038 1.603 0.000) 1.603 7.782 ( 1.694 1.170 0.000) 2.059 7.819 ( -1.639 1.241 0.000) 2.055 12.214 ( 0.244 -0.023 0.000) 0.245 12.217 ( 0.123 -0.146 0.000) 0.191 12.219 ( -0.173 -0.009 0.000) 0.173 12.221 ( -0.196 -0.022 0.000) 0.197 15.698 ( 2.611 1.130 0.000) 2.845 15.755 ( -2.557 1.940 0.000) 3.209 15.763 ( -0.080 -0.627 0.000) 0.632 15.766 ( -0.656 0.964 0.000) 1.166 15.897 ( 1.797 -0.856 0.000) 1.990 15.927 ( -0.603 -1.301 0.000) 1.434 15.999 ( 0.080 1.498 0.000) 1.500 16.016 ( -1.327 1.423 0.000) 1.946 16.377 ( 3.332 -1.339 0.000) 3.591 16.413 ( 4.424 -1.184 0.000) 4.579 16.444 ( -2.832 -0.317 0.000) 2.849 16.508 ( -4.247 0.106 0.000) 4.248 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 17.561 0.000) 17.561 0.622 ( 0.000 17.401 0.000) 17.401 0.867 ( 0.000 -2.889 0.000) 2.889 0.900 ( 0.000 11.130 0.000) 11.130 0.925 ( 0.000 -14.793 0.000) 14.793 1.062 ( 0.000 -5.459 0.000) 5.459 1.113 ( 0.000 9.451 0.000) 9.451 1.150 ( 0.000 2.444 0.000) 2.444 1.186 ( 0.000 -0.697 0.000) 0.697 1.208 ( 0.000 -3.824 0.000) 3.824 1.417 ( 0.000 -0.136 0.000) 0.136 1.425 ( 0.000 -0.649 0.000) 0.649 1.500 ( 0.000 3.508 0.000) 3.508 1.604 ( 0.000 -5.726 0.000) 5.726 1.619 ( 0.000 -1.192 0.000) 1.192 1.620 ( 0.000 0.904 0.000) 0.904 1.632 ( 0.000 0.651 0.000) 0.651 1.726 ( 0.000 -11.061 0.000) 11.061 1.839 ( 0.000 4.844 0.000) 4.844 1.856 ( 0.000 2.772 0.000) 2.772 1.895 ( 0.000 -0.258 0.000) 0.258 1.916 ( 0.000 -2.852 0.000) 2.852 1.959 ( 0.000 5.344 0.000) 5.344 2.020 ( 0.000 -0.069 0.000) 0.069 2.026 ( 0.000 -0.909 0.000) 0.909 2.063 ( 0.000 -5.677 0.000) 5.677 2.149 ( 0.000 2.225 0.000) 2.225 2.167 ( 0.000 0.712 0.000) 0.712 2.188 ( 0.000 8.738 0.000) 8.738 2.254 ( 0.000 3.545 0.000) 3.545 2.263 ( 0.000 -1.371 0.000) 1.371 2.374 ( 0.000 -4.207 0.000) 4.207 2.382 ( 0.000 2.600 0.000) 2.600 2.413 ( 0.000 -1.590 0.000) 1.590 2.522 ( 0.000 1.746 0.000) 1.746 2.529 ( 0.000 -0.446 0.000) 0.446 2.601 ( 0.000 -0.305 0.000) 0.305 2.633 ( 0.000 -4.456 0.000) 4.456 2.655 ( 0.000 -1.452 0.000) 1.452 2.691 ( 0.000 -5.374 0.000) 5.374 2.764 ( 0.000 -0.222 0.000) 0.222 2.793 ( 0.000 -3.106 0.000) 3.106 2.895 ( 0.000 1.055 0.000) 1.055 2.920 ( 0.000 -1.777 0.000) 1.777 2.993 ( 0.000 1.390 0.000) 1.390 3.019 ( 0.000 -1.616 0.000) 1.616 3.136 ( 0.000 0.731 0.000) 0.731 3.138 ( 0.000 0.670 0.000) 0.670 3.224 ( 0.000 1.363 0.000) 1.363 3.250 ( 0.000 -1.341 0.000) 1.341 3.278 ( 0.000 0.284 0.000) 0.284 3.285 ( 0.000 -0.256 0.000) 0.256 3.707 ( 0.000 5.373 0.000) 5.373 3.797 ( 0.000 -3.868 0.000) 3.868 3.817 ( 0.000 0.939 0.000) 0.939 3.824 ( 0.000 0.061 0.000) 0.061 3.826 ( 0.000 1.909 0.000) 1.909 3.864 ( 0.000 -1.824 0.000) 1.824 4.034 ( 0.000 8.539 0.000) 8.539 4.182 ( 0.000 -7.215 0.000) 7.215 5.707 ( 0.000 0.306 0.000) 0.306 5.713 ( 0.000 -0.324 0.000) 0.324 5.735 ( 0.000 -0.089 0.000) 0.089 5.738 ( 0.000 -0.376 0.000) 0.376 5.841 ( 0.000 0.434 0.000) 0.434 5.847 ( 0.000 -0.160 0.000) 0.160 5.859 ( 0.000 1.863 0.000) 1.863 5.892 ( 0.000 -1.659 0.000) 1.659 7.583 ( 0.000 0.085 0.000) 0.085 7.584 ( 0.000 -0.091 0.000) 0.091 7.586 ( 0.000 0.121 0.000) 0.121 7.596 ( 0.000 -0.945 0.000) 0.945 7.600 ( 0.000 1.518 0.000) 1.518 7.631 ( 0.000 -1.760 0.000) 1.760 7.633 ( 0.000 2.324 0.000) 2.324 7.678 ( 0.000 -2.408 0.000) 2.408 7.759 ( 0.000 0.663 0.000) 0.663 7.764 ( 0.000 0.138 0.000) 0.138 7.810 ( 0.000 1.149 0.000) 1.149 7.827 ( 0.000 -0.703 0.000) 0.703 12.209 ( 0.000 -0.018 0.000) 0.018 12.210 ( 0.000 -0.105 0.000) 0.105 12.221 ( 0.000 0.026 0.000) 0.026 12.222 ( 0.000 -0.059 0.000) 0.059 15.632 ( 0.000 0.671 0.000) 0.671 15.642 ( 0.000 -0.372 0.000) 0.372 15.852 ( 0.000 1.296 0.000) 1.296 15.877 ( 0.000 -0.842 0.000) 0.842 15.917 ( 0.000 5.994 0.000) 5.994 15.927 ( 0.000 4.469 0.000) 4.469 16.018 ( 0.000 -3.267 0.000) 3.267 16.018 ( 0.000 -5.142 0.000) 5.142 16.228 ( 0.000 -0.510 0.000) 0.510 16.252 ( 0.000 -2.235 0.000) 2.235 16.598 ( 0.000 3.835 0.000) 3.835 16.668 ( 0.000 -3.668 0.000) 3.668 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 2.950 10.063 0.000) 10.486 0.718 ( 7.749 14.201 0.000) 16.178 0.800 ( -2.783 -4.573 0.000) 5.353 0.897 ( -0.075 4.487 0.000) 4.488 0.965 ( 1.602 -1.296 0.000) 2.061 1.068 ( 2.835 -7.916 0.000) 8.408 1.180 ( 1.894 7.258 0.000) 7.501 1.232 ( 2.276 -1.146 0.000) 2.548 1.266 ( 8.151 3.366 0.000) 8.818 1.271 ( 5.216 -4.639 0.000) 6.980 1.360 ( -4.415 2.086 0.000) 4.883 1.425 ( -1.161 -4.023 0.000) 4.188 1.530 ( 3.939 6.113 0.000) 7.272 1.564 ( -2.848 1.775 0.000) 3.356 1.597 ( -2.942 -2.503 0.000) 3.863 1.634 ( 3.475 -1.042 0.000) 3.627 1.668 ( 3.542 -1.093 0.000) 3.706 1.745 ( -0.088 -5.018 0.000) 5.018 1.804 ( -1.392 2.582 0.000) 2.934 1.848 ( -0.624 2.865 0.000) 2.932 1.872 ( -2.498 -2.418 0.000) 3.477 1.899 ( -0.579 -2.000 0.000) 2.082 1.990 ( -2.261 1.626 0.000) 2.785 1.998 ( 2.536 2.281 0.000) 3.411 2.026 ( -0.724 -2.095 0.000) 2.217 2.068 ( 1.248 -5.003 0.000) 5.157 2.158 ( 1.476 4.461 0.000) 4.698 2.167 ( -1.494 7.197 0.000) 7.351 2.223 ( 2.984 -2.482 0.000) 3.881 2.243 ( -0.335 1.235 0.000) 1.280 2.273 ( -0.123 -0.146 0.000) 0.191 2.317 ( -3.888 -4.213 0.000) 5.733 2.341 ( -1.551 -0.143 0.000) 1.558 2.369 ( -3.796 -3.617 0.000) 5.243 2.488 ( -3.361 4.985 0.000) 6.012 2.575 ( -3.030 -2.472 0.000) 3.910 2.605 ( 1.417 -0.348 0.000) 1.459 2.617 ( 0.482 4.093 0.000) 4.121 2.632 ( 4.306 -1.415 0.000) 4.533 2.696 ( 0.018 -4.607 0.000) 4.607 2.805 ( 3.033 0.798 0.000) 3.136 2.830 ( 2.816 -1.648 0.000) 3.263 2.913 ( -0.538 0.882 0.000) 1.034 2.929 ( 0.547 -1.161 0.000) 1.283 3.006 ( 1.529 2.207 0.000) 2.685 3.063 ( 4.559 -3.791 0.000) 5.929 3.162 ( 1.682 3.559 0.000) 3.937 3.228 ( 0.339 1.438 0.000) 1.478 3.234 ( 4.434 -4.036 0.000) 5.996 3.252 ( 0.083 -1.016 0.000) 1.020 3.268 ( -0.303 1.070 0.000) 1.112 3.295 ( 1.095 -2.150 0.000) 2.413 3.677 ( -1.665 4.103 0.000) 4.428 3.757 ( -2.687 -4.324 0.000) 5.091 3.803 ( -1.364 2.277 0.000) 2.654 3.837 ( 0.845 -1.262 0.000) 1.519 3.856 ( 2.000 1.889 0.000) 2.751 3.886 ( 1.177 -1.287 0.000) 1.745 3.975 ( -4.717 5.856 0.000) 7.520 4.077 ( -8.286 -5.063 0.000) 9.710 5.704 ( -0.063 0.233 0.000) 0.242 5.710 ( 0.133 -0.452 0.000) 0.471 5.730 ( -0.288 0.297 0.000) 0.414 5.741 ( 0.089 -0.807 0.000) 0.812 5.850 ( 0.576 0.375 0.000) 0.687 5.854 ( 0.336 -0.053 0.000) 0.340 5.857 ( -0.113 1.652 0.000) 1.655 5.886 ( -0.469 -1.450 0.000) 1.524 7.572 ( -0.422 0.395 0.000) 0.578 7.578 ( -0.429 -0.297 0.000) 0.522 7.581 ( -0.423 0.135 0.000) 0.444 7.590 ( -0.489 -0.817 0.000) 0.952 7.609 ( 0.452 0.669 0.000) 0.808 7.630 ( -0.276 2.152 0.000) 2.169 7.631 ( -0.039 -1.587 0.000) 1.587 7.674 ( -0.416 -2.497 0.000) 2.531 7.768 ( 0.663 0.556 0.000) 0.866 7.769 ( 0.646 0.485 0.000) 0.807 7.801 ( -0.183 2.542 0.000) 2.549 7.839 ( 0.146 -1.368 0.000) 1.376 12.210 ( 0.080 0.017 0.000) 0.082 12.211 ( 0.098 -0.143 0.000) 0.174 12.222 ( -0.006 0.036 0.000) 0.037 12.223 ( 0.009 -0.034 0.000) 0.035 15.660 ( 2.455 1.141 0.000) 2.708 15.686 ( 2.987 -1.744 0.000) 3.459 15.823 ( -2.032 1.584 0.000) 2.576 15.846 ( -2.513 -0.015 0.000) 2.513 15.924 ( -0.126 4.401 0.000) 4.403 15.931 ( 0.779 3.898 0.000) 3.975 16.008 ( -0.701 -2.683 0.000) 2.773 16.011 ( -0.579 -4.470 0.000) 4.507 16.272 ( 3.623 -0.419 0.000) 3.647 16.293 ( 3.464 -1.967 0.000) 3.983 16.550 ( -3.876 3.120 0.000) 4.975 16.602 ( -4.872 -2.061 0.000) 5.290 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 7.622 -0.825 0.000) 7.667 0.797 ( 2.265 -2.781 0.000) 3.587 0.852 ( 0.079 3.520 0.000) 3.520 0.870 ( -1.741 0.563 0.000) 1.830 1.027 ( 6.673 7.926 0.000) 10.361 1.167 ( 3.131 1.526 0.000) 3.483 1.185 ( -0.806 13.201 0.000) 13.225 1.211 ( -8.215 5.845 0.000) 10.082 1.239 ( 0.764 -3.157 0.000) 3.248 1.316 ( -3.344 -4.548 0.000) 5.645 1.390 ( 4.665 -8.050 0.000) 9.304 1.435 ( 0.550 -11.450 0.000) 11.463 1.559 ( 0.905 -0.482 0.000) 1.026 1.576 ( 3.586 -0.706 0.000) 3.655 1.635 ( -5.127 4.125 0.000) 6.580 1.655 ( 1.745 4.033 0.000) 4.394 1.707 ( 2.567 2.281 0.000) 3.434 1.757 ( 4.932 -1.645 0.000) 5.199 1.809 ( -3.408 1.482 0.000) 3.716 1.854 ( -3.594 -2.979 0.000) 4.668 1.861 ( 3.126 -0.380 0.000) 3.149 1.865 ( 4.393 -2.131 0.000) 4.883 1.933 ( -2.849 2.815 0.000) 4.005 1.974 ( -4.370 -1.556 0.000) 4.638 2.060 ( 3.964 5.416 0.000) 6.712 2.133 ( -1.973 6.142 0.000) 6.451 2.155 ( 4.247 -2.607 0.000) 4.983 2.199 ( 4.013 1.366 0.000) 4.239 2.213 ( -2.435 1.111 0.000) 2.677 2.259 ( -1.279 -2.191 0.000) 2.537 2.261 ( -0.194 -5.026 0.000) 5.030 2.274 ( 0.434 -1.430 0.000) 1.494 2.296 ( -1.005 0.775 0.000) 1.270 2.356 ( -7.240 2.732 0.000) 7.738 2.365 ( 2.590 -5.096 0.000) 5.717 2.461 ( -5.866 -6.626 0.000) 8.850 2.654 ( 2.048 2.698 0.000) 3.387 2.667 ( 1.740 2.141 0.000) 2.759 2.691 ( 0.897 -0.596 0.000) 1.077 2.698 ( 0.059 -2.036 0.000) 2.037 2.855 ( 1.417 2.722 0.000) 3.068 2.886 ( -1.541 2.318 0.000) 2.783 2.895 ( 2.588 -1.093 0.000) 2.809 2.927 ( -0.651 -1.914 0.000) 2.022 3.082 ( 5.571 6.980 0.000) 8.931 3.174 ( -1.435 7.484 0.000) 7.620 3.207 ( 6.694 -4.504 0.000) 8.068 3.237 ( 0.703 0.630 0.000) 0.944 3.244 ( -0.529 0.980 0.000) 1.114 3.254 ( 0.576 -0.765 0.000) 0.958 3.263 ( -1.135 -0.160 0.000) 1.146 3.318 ( -1.213 -5.627 0.000) 5.756 3.679 ( 2.622 0.726 0.000) 2.720 3.714 ( -0.594 -2.923 0.000) 2.982 3.744 ( -3.464 1.912 0.000) 3.957 3.804 ( -6.551 -3.210 0.000) 7.295 3.888 ( 0.635 0.730 0.000) 0.968 3.891 ( -0.765 2.236 0.000) 2.364 3.904 ( 0.730 -0.785 0.000) 1.072 3.933 ( -2.852 -2.414 0.000) 3.736 5.710 ( 0.526 0.425 0.000) 0.676 5.722 ( -0.514 0.543 0.000) 0.748 5.723 ( 0.828 -1.008 0.000) 1.305 5.738 ( -0.447 -1.140 0.000) 1.224 5.855 ( -0.011 1.107 0.000) 1.107 5.856 ( -0.021 0.490 0.000) 0.490 5.862 ( 0.525 -0.150 0.000) 0.546 5.874 ( -0.594 -0.875 0.000) 1.057 7.570 ( 0.218 0.124 0.000) 0.250 7.571 ( -0.146 -0.102 0.000) 0.178 7.572 ( -0.260 0.113 0.000) 0.284 7.579 ( -0.510 -0.372 0.000) 0.631 7.615 ( 0.211 0.435 0.000) 0.483 7.622 ( -0.391 1.323 0.000) 1.379 7.637 ( 0.737 -1.703 0.000) 1.856 7.658 ( -1.005 -2.280 0.000) 2.492 7.782 ( 0.768 1.422 0.000) 1.616 7.796 ( 1.502 0.069 0.000) 1.504 7.797 ( -0.445 2.370 0.000) 2.411 7.826 ( -1.169 -0.678 0.000) 1.351 12.214 ( 0.244 0.014 0.000) 0.244 12.215 ( 0.211 -0.106 0.000) 0.236 12.219 ( -0.235 0.052 0.000) 0.241 12.220 ( -0.239 -0.050 0.000) 0.245 15.719 ( 2.728 1.209 0.000) 2.984 15.744 ( 2.216 -1.374 0.000) 2.607 15.776 ( -2.426 1.026 0.000) 2.634 15.789 ( -2.327 0.137 0.000) 2.331 15.928 ( 0.478 3.698 0.000) 3.729 15.938 ( -0.197 2.857 0.000) 2.864 15.996 ( -0.234 -2.207 0.000) 2.220 15.999 ( -0.411 -3.116 0.000) 3.143 16.362 ( 4.388 0.295 0.000) 4.398 16.386 ( 4.804 -1.767 0.000) 5.119 16.457 ( -4.400 1.704 0.000) 4.718 16.493 ( -5.033 -1.716 0.000) 5.318 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 0.000 0.000 11.858) 11.858 0.356 ( 0.000 0.000 16.269) 16.269 0.633 ( 0.000 0.000 27.815) 27.815 0.664 ( 0.000 0.000 6.182) 6.182 0.724 ( 0.000 0.000 -5.069) 5.069 1.046 ( 0.000 0.000 2.601) 2.601 1.175 ( 0.000 0.000 -7.313) 7.313 1.246 ( 0.000 0.000 -0.491) 0.491 1.317 ( 0.000 0.000 -0.533) 0.533 1.420 ( 0.000 0.000 -1.548) 1.548 1.427 ( 0.000 0.000 3.685) 3.685 1.476 ( 0.000 0.000 3.694) 3.694 1.495 ( 0.000 0.000 5.059) 5.059 1.505 ( 0.000 0.000 1.288) 1.288 1.516 ( 0.000 0.000 -8.679) 8.679 1.708 ( 0.000 0.000 -2.698) 2.698 1.749 ( 0.000 0.000 -0.137) 0.137 1.760 ( 0.000 0.000 4.157) 4.157 1.787 ( 0.000 0.000 0.976) 0.976 1.821 ( 0.000 0.000 2.486) 2.486 1.885 ( 0.000 0.000 1.882) 1.882 1.889 ( 0.000 0.000 -2.136) 2.136 1.928 ( 0.000 0.000 -1.259) 1.259 1.948 ( 0.000 0.000 -0.641) 0.641 2.018 ( 0.000 0.000 -3.085) 3.085 2.075 ( 0.000 0.000 2.251) 2.251 2.076 ( 0.000 0.000 -1.717) 1.717 2.078 ( 0.000 0.000 -0.396) 0.396 2.245 ( 0.000 0.000 2.127) 2.127 2.260 ( 0.000 0.000 3.915) 3.915 2.270 ( 0.000 0.000 5.444) 5.444 2.275 ( 0.000 0.000 -2.195) 2.195 2.323 ( 0.000 0.000 1.969) 1.969 2.343 ( 0.000 0.000 -10.078) 10.078 2.496 ( 0.000 0.000 -0.364) 0.364 2.544 ( 0.000 0.000 3.365) 3.365 2.606 ( 0.000 0.000 2.106) 2.106 2.652 ( 0.000 0.000 1.630) 1.630 2.723 ( 0.000 0.000 -2.054) 2.054 2.827 ( 0.000 0.000 -0.988) 0.988 2.936 ( 0.000 0.000 -2.129) 2.129 2.942 ( 0.000 0.000 -2.860) 2.860 2.963 ( 0.000 0.000 3.260) 3.260 2.988 ( 0.000 0.000 -0.225) 0.225 3.093 ( 0.000 0.000 4.329) 4.329 3.097 ( 0.000 0.000 -0.046) 0.046 3.133 ( 0.000 0.000 0.591) 0.591 3.167 ( 0.000 0.000 -1.216) 1.216 3.216 ( 0.000 0.000 -1.947) 1.947 3.261 ( 0.000 0.000 1.949) 1.949 3.301 ( 0.000 0.000 1.335) 1.335 3.580 ( 0.000 0.000 -1.865) 1.865 3.596 ( 0.000 0.000 1.601) 1.601 3.742 ( 0.000 0.000 -1.610) 1.610 3.760 ( 0.000 0.000 -0.377) 0.377 3.795 ( 0.000 0.000 -1.621) 1.621 3.822 ( 0.000 0.000 0.184) 0.184 3.855 ( 0.000 0.000 0.596) 0.596 3.872 ( 0.000 0.000 -0.785) 0.785 4.067 ( 0.000 0.000 -4.873) 4.873 5.697 ( 0.000 0.000 -0.311) 0.311 5.710 ( 0.000 0.000 -0.767) 0.767 5.749 ( 0.000 0.000 0.273) 0.273 5.755 ( 0.000 0.000 0.206) 0.206 5.818 ( 0.000 0.000 0.368) 0.368 5.829 ( 0.000 0.000 0.024) 0.024 5.854 ( 0.000 0.000 0.575) 0.575 5.916 ( 0.000 0.000 -0.807) 0.807 7.567 ( 0.000 0.000 -0.048) 0.048 7.573 ( 0.000 0.000 -0.897) 0.897 7.575 ( 0.000 0.000 -0.453) 0.453 7.591 ( 0.000 0.000 -0.386) 0.386 7.603 ( 0.000 0.000 0.550) 0.550 7.650 ( 0.000 0.000 0.056) 0.056 7.683 ( 0.000 0.000 0.612) 0.612 7.709 ( 0.000 0.000 -0.318) 0.318 7.722 ( 0.000 0.000 -0.357) 0.357 7.731 ( 0.000 0.000 -0.576) 0.576 7.763 ( 0.000 0.000 1.070) 1.070 7.831 ( 0.000 0.000 -0.607) 0.607 12.210 ( 0.000 0.000 -0.029) 0.029 12.215 ( 0.000 0.000 0.075) 0.075 12.221 ( 0.000 0.000 -0.015) 0.015 12.225 ( 0.000 0.000 0.071) 0.071 15.609 ( 0.000 0.000 -0.646) 0.646 15.623 ( 0.000 0.000 -1.920) 1.920 15.767 ( 0.000 0.000 -1.753) 1.753 15.824 ( 0.000 0.000 -0.463) 0.463 15.927 ( 0.000 0.000 0.772) 0.772 15.961 ( 0.000 0.000 5.006) 5.006 16.001 ( 0.000 0.000 -0.812) 0.812 16.130 ( 0.000 0.000 -0.625) 0.625 16.320 ( 0.000 0.000 1.696) 1.696 16.356 ( 0.000 0.000 4.134) 4.134 16.488 ( 0.000 0.000 -2.062) 2.062 16.583 ( 0.000 0.000 -1.343) 1.343 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 5.730 0.000 3.762) 6.854 0.478 ( 11.342 0.000 11.086) 15.860 0.598 ( -3.107 0.000 -0.628) 3.170 0.831 ( 7.058 0.000 3.213) 7.755 0.924 ( 20.517 0.000 17.498) 26.966 1.034 ( -0.739 0.000 2.407) 2.518 1.221 ( 2.324 0.000 -5.295) 5.782 1.230 ( -1.530 0.000 -1.029) 1.844 1.334 ( 0.302 0.000 -1.419) 1.450 1.366 ( -3.183 0.000 5.701) 6.529 1.408 ( -1.370 0.000 1.151) 1.789 1.506 ( 1.767 0.000 6.139) 6.388 1.518 ( 2.826 0.000 -4.486) 5.302 1.524 ( 5.360 0.000 0.333) 5.371 1.601 ( -1.449 0.000 -1.310) 1.953 1.665 ( -2.627 0.000 2.865) 3.887 1.671 ( -1.829 0.000 -2.810) 3.353 1.753 ( 0.166 0.000 0.636) 0.658 1.798 ( 2.026 0.000 1.752) 2.678 1.827 ( -3.866 0.000 0.424) 3.889 1.863 ( 0.992 0.000 -0.650) 1.186 1.915 ( 1.963 0.000 -0.619) 2.059 1.944 ( 1.204 0.000 -5.358) 5.492 1.987 ( 0.418 0.000 -1.513) 1.569 1.992 ( 3.293 0.000 2.223) 3.973 2.069 ( 0.292 0.000 0.082) 0.303 2.072 ( -0.166 0.000 0.521) 0.547 2.213 ( -4.915 0.000 5.394) 7.297 2.215 ( 0.774 0.000 0.036) 0.775 2.247 ( 5.213 0.000 -2.512) 5.787 2.283 ( 2.774 0.000 1.851) 3.335 2.325 ( -0.575 0.000 -3.056) 3.110 2.351 ( 4.537 0.000 -0.407) 4.555 2.356 ( 1.441 0.000 0.298) 1.471 2.464 ( -2.251 0.000 1.131) 2.519 2.554 ( 0.874 0.000 2.291) 2.452 2.573 ( -2.710 0.000 2.337) 3.578 2.603 ( -1.176 0.000 -0.414) 1.247 2.717 ( -0.783 0.000 -1.783) 1.947 2.799 ( -4.132 0.000 -0.057) 4.132 2.845 ( -5.928 0.000 -0.769) 5.978 2.906 ( -2.721 0.000 0.095) 2.722 2.942 ( -0.891 0.000 0.545) 1.045 2.982 ( -2.612 0.000 -0.350) 2.635 3.045 ( -2.526 0.000 4.488) 5.150 3.084 ( -0.159 0.000 0.312) 0.350 3.162 ( 4.181 0.000 1.471) 4.432 3.170 ( 0.382 0.000 -0.868) 0.948 3.216 ( -0.071 0.000 -1.244) 1.246 3.252 ( -0.691 0.000 1.620) 1.762 3.290 ( -1.012 0.000 1.424) 1.747 3.492 ( -4.425 0.000 -3.438) 5.604 3.623 ( 2.282 0.000 1.186) 2.572 3.741 ( 0.043 0.000 -1.273) 1.274 3.791 ( 2.122 0.000 -0.993) 2.343 3.807 ( -1.398 0.000 0.166) 1.408 3.822 ( 2.632 0.000 -0.686) 2.720 3.853 ( -1.652 0.000 -0.735) 1.808 3.880 ( 0.506 0.000 -0.232) 0.556 4.118 ( -0.188 0.000 -5.348) 5.352 5.701 ( 0.211 0.000 0.016) 0.211 5.719 ( 1.032 0.000 -0.879) 1.356 5.743 ( -0.418 0.000 0.681) 0.799 5.768 ( 0.590 0.000 -0.104) 0.599 5.822 ( 0.352 0.000 0.352) 0.498 5.837 ( 0.748 0.000 -0.047) 0.749 5.851 ( -0.247 0.000 0.547) 0.600 5.907 ( -0.782 0.000 -0.705) 1.053 7.542 ( -0.590 0.000 -0.495) 0.770 7.573 ( -0.004 0.000 -0.640) 0.640 7.583 ( -0.095 0.000 -0.827) 0.832 7.597 ( 0.515 0.000 -0.750) 0.910 7.605 ( 0.114 0.000 0.386) 0.402 7.644 ( -0.569 0.000 0.423) 0.709 7.676 ( -0.258 0.000 0.272) 0.375 7.715 ( 0.519 0.000 -0.197) 0.555 7.733 ( 1.024 0.000 -0.384) 1.093 7.735 ( -0.462 0.000 -0.237) 0.519 7.757 ( -0.518 0.000 0.962) 1.092 7.821 ( -0.877 0.000 -0.592) 1.058 12.209 ( 0.049 0.000 -0.040) 0.063 12.218 ( 0.168 0.000 0.069) 0.182 12.221 ( -0.039 0.000 -0.005) 0.039 12.225 ( -0.046 0.000 0.071) 0.084 15.615 ( 0.715 0.000 -1.061) 1.279 15.650 ( 1.413 0.000 -4.790) 4.994 15.758 ( -1.110 0.000 -2.643) 2.866 15.785 ( -2.907 0.000 -1.773) 3.406 15.929 ( 0.280 0.000 0.718) 0.770 15.980 ( 1.151 0.000 4.051) 4.211 15.990 ( -0.966 0.000 -0.502) 1.089 16.062 ( -3.327 0.000 3.195) 4.612 16.341 ( 1.840 0.000 1.156) 2.173 16.396 ( 3.283 0.000 4.104) 5.255 16.475 ( -1.140 0.000 -1.767) 2.103 16.579 ( -0.902 0.000 0.615) 1.091 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 3.432 0.000 -2.465) 4.226 0.550 ( -1.716 0.000 -2.870) 3.343 0.770 ( 14.402 0.000 5.111) 15.282 0.979 ( 5.264 0.000 4.414) 6.870 1.030 ( 0.015 0.000 2.174) 2.174 1.063 ( -11.522 0.000 1.728) 11.651 1.200 ( 0.247 0.000 2.044) 2.059 1.282 ( -5.546 0.000 5.332) 7.693 1.349 ( 7.869 0.000 1.528) 8.016 1.403 ( 1.744 0.000 -2.263) 2.857 1.440 ( 9.972 0.000 5.127) 11.213 1.523 ( 0.349 0.000 2.564) 2.588 1.558 ( -0.366 0.000 0.065) 0.372 1.568 ( 2.936 0.000 7.120) 7.701 1.637 ( 0.974 0.000 -1.438) 1.737 1.674 ( 6.427 0.000 -2.774) 7.000 1.683 ( 1.388 0.000 -1.996) 2.431 1.744 ( -3.906 0.000 -1.608) 4.224 1.758 ( -0.816 0.000 -3.725) 3.814 1.813 ( -5.831 0.000 0.123) 5.833 1.845 ( 2.291 0.000 1.726) 2.869 1.937 ( -3.798 0.000 1.320) 4.021 1.984 ( 0.818 0.000 -2.595) 2.721 1.995 ( 0.574 0.000 -1.492) 1.599 2.013 ( -1.184 0.000 2.962) 3.190 2.030 ( -4.302 0.000 5.691) 7.134 2.100 ( 3.913 0.000 -1.662) 4.251 2.137 ( 3.742 0.000 1.759) 4.134 2.201 ( -3.029 0.000 -2.870) 4.173 2.238 ( -4.818 0.000 3.043) 5.699 2.343 ( 3.203 0.000 -3.439) 4.700 2.386 ( -0.621 0.000 -2.043) 2.135 2.425 ( 7.371 0.000 0.305) 7.378 2.441 ( 5.292 0.000 0.238) 5.298 2.468 ( 1.387 0.000 3.903) 4.142 2.509 ( -2.705 0.000 3.304) 4.271 2.598 ( 3.706 0.000 0.124) 3.708 2.620 ( -1.355 0.000 -2.168) 2.557 2.665 ( -6.602 0.000 -0.637) 6.633 2.678 ( -2.908 0.000 -1.120) 3.116 2.732 ( -0.284 0.000 -1.078) 1.115 2.840 ( -5.981 0.000 -1.872) 6.267 2.909 ( -0.568 0.000 0.588) 0.818 2.923 ( -1.293 0.000 0.547) 1.404 3.043 ( 1.393 0.000 2.018) 2.452 3.073 ( -1.067 0.000 0.306) 1.110 3.186 ( 0.999 0.000 -0.141) 1.009 3.208 ( -0.810 0.000 0.093) 0.815 3.243 ( 0.250 0.000 0.969) 1.001 3.262 ( -1.303 0.000 1.336) 1.867 3.268 ( 5.350 0.000 -1.123) 5.467 3.387 ( -5.403 0.000 -3.312) 6.337 3.683 ( 3.028 0.000 0.506) 3.070 3.738 ( -1.275 0.000 -0.314) 1.313 3.778 ( -0.072 0.000 -0.250) 0.260 3.809 ( -2.154 0.000 -0.623) 2.243 3.834 ( 1.744 0.000 -0.913) 1.969 3.863 ( -0.651 0.000 -0.643) 0.915 3.925 ( 5.177 0.000 -0.059) 5.178 4.046 ( -5.310 0.000 -1.802) 5.607 5.710 ( 0.626 0.000 0.400) 0.743 5.725 ( -0.648 0.000 0.488) 0.811 5.752 ( 1.192 0.000 -0.441) 1.271 5.771 ( -0.363 0.000 -0.240) 0.436 5.832 ( 0.527 0.000 0.372) 0.645 5.843 ( -0.449 0.000 0.426) 0.619 5.859 ( 1.143 0.000 -0.194) 1.160 5.885 ( -1.185 0.000 -0.465) 1.273 7.548 ( 0.975 0.000 -0.773) 1.244 7.569 ( -0.657 0.000 -0.580) 0.876 7.579 ( 0.327 0.000 -0.132) 0.352 7.597 ( -0.959 0.000 0.355) 1.023 7.614 ( 0.815 0.000 -0.743) 1.103 7.629 ( -0.597 0.000 -0.058) 0.600 7.682 ( 0.921 0.000 0.078) 0.924 7.711 ( -1.486 0.000 -0.222) 1.503 7.728 ( 0.661 0.000 0.170) 0.682 7.743 ( -0.677 0.000 0.625) 0.922 7.762 ( 1.528 0.000 -0.454) 1.594 7.796 ( -1.441 0.000 -0.543) 1.540 12.213 ( 0.274 0.000 -0.029) 0.275 12.219 ( -0.165 0.000 -0.040) 0.169 12.221 ( 0.080 0.000 0.148) 0.168 12.223 ( -0.109 0.000 0.118) 0.161 15.639 ( 1.513 0.000 -2.637) 3.040 15.669 ( -0.208 0.000 -4.268) 4.273 15.717 ( -1.315 0.000 -3.320) 3.571 15.733 ( -1.760 0.000 -3.527) 3.941 15.941 ( 0.819 0.000 0.505) 0.962 15.964 ( -1.253 0.000 0.070) 1.255 16.002 ( 0.827 0.000 3.191) 3.296 16.019 ( -1.036 0.000 3.393) 3.548 16.390 ( 2.499 0.000 0.042) 2.500 16.441 ( -2.037 0.000 -1.010) 2.273 16.475 ( 3.621 0.000 3.622) 5.121 16.542 ( -2.471 0.000 2.533) 3.539 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 0.000 10.527 10.047) 14.552 0.410 ( 0.000 7.714 8.518) 11.492 0.704 ( 0.000 6.557 1.623) 6.755 0.847 ( 0.000 14.458 18.517) 23.493 0.854 ( 0.000 10.948 -2.937) 11.335 1.062 ( 0.000 0.627 2.009) 2.105 1.145 ( 0.000 0.300 -2.845) 2.861 1.266 ( 0.000 -4.982 -1.809) 5.301 1.302 ( 0.000 -9.610 4.309) 10.532 1.311 ( 0.000 -4.872 -1.161) 5.009 1.381 ( 0.000 2.542 -2.314) 3.438 1.456 ( 0.000 0.998 1.042) 1.443 1.481 ( 0.000 0.038 3.579) 3.579 1.519 ( 0.000 0.551 -4.916) 4.946 1.607 ( 0.000 5.467 2.324) 5.940 1.698 ( 0.000 -5.782 2.122) 6.159 1.711 ( 0.000 -4.761 -2.060) 5.187 1.782 ( 0.000 -0.229 -3.313) 3.321 1.799 ( 0.000 4.338 -3.114) 5.339 1.813 ( 0.000 2.484 4.839) 5.439 1.908 ( 0.000 -0.483 1.173) 1.268 1.912 ( 0.000 3.220 2.300) 3.957 1.940 ( 0.000 -0.052 0.447) 0.450 1.975 ( 0.000 4.283 0.307) 4.294 2.052 ( 0.000 1.545 -1.986) 2.516 2.076 ( 0.000 1.237 -0.343) 1.283 2.098 ( 0.000 1.365 -0.365) 1.413 2.101 ( 0.000 2.982 -0.387) 3.007 2.191 ( 0.000 -4.012 4.021) 5.680 2.211 ( 0.000 -1.934 -3.108) 3.660 2.312 ( 0.000 1.080 5.532) 5.637 2.348 ( 0.000 4.973 0.466) 4.995 2.367 ( 0.000 2.692 -8.614) 9.025 2.379 ( 0.000 5.304 2.563) 5.891 2.447 ( 0.000 -4.627 -1.272) 4.798 2.515 ( 0.000 -2.048 -0.233) 2.061 2.598 ( 0.000 -0.629 0.828) 1.040 2.621 ( 0.000 -4.026 1.098) 4.173 2.688 ( 0.000 -3.497 -2.170) 4.116 2.821 ( 0.000 -1.853 -0.564) 1.937 2.867 ( 0.000 -5.718 1.535) 5.920 2.917 ( 0.000 -1.316 -1.599) 2.071 2.956 ( 0.000 -3.039 -0.033) 3.039 2.964 ( 0.000 0.651 0.526) 0.838 3.053 ( 0.000 -3.710 4.214) 5.614 3.110 ( 0.000 1.026 -0.603) 1.190 3.113 ( 0.000 -0.729 -0.673) 0.992 3.189 ( 0.000 1.453 -0.763) 1.641 3.203 ( 0.000 -5.315 3.338) 6.276 3.282 ( 0.000 -10.937 6.270) 12.607 3.301 ( 0.000 2.349 1.986) 3.076 3.307 ( 0.000 -0.038 1.956) 1.957 3.634 ( 0.000 3.478 1.333) 3.724 3.750 ( 0.000 1.293 -2.392) 2.720 3.792 ( 0.000 2.198 -0.071) 2.199 3.801 ( 0.000 0.571 -1.449) 1.557 3.858 ( 0.000 -1.435 -0.226) 1.453 3.885 ( 0.000 0.497 -0.410) 0.644 3.891 ( 0.000 4.065 -0.406) 4.085 4.129 ( 0.000 1.796 -9.577) 9.744 5.697 ( 0.000 0.050 -0.409) 0.412 5.708 ( 0.000 -0.239 -0.794) 0.829 5.745 ( 0.000 -0.294 0.368) 0.471 5.751 ( 0.000 -0.342 0.308) 0.460 5.833 ( 0.000 1.482 0.402) 1.536 5.835 ( 0.000 0.584 0.164) 0.607 5.855 ( 0.000 0.089 0.631) 0.637 5.920 ( 0.000 -0.238 -0.394) 0.460 7.560 ( 0.000 -0.885 -0.931) 1.284 7.571 ( 0.000 0.058 -0.597) 0.599 7.579 ( 0.000 0.785 0.067) 0.788 7.588 ( 0.000 -1.211 -0.221) 1.231 7.597 ( 0.000 0.811 -0.340) 0.880 7.613 ( 0.000 -1.667 -0.408) 1.717 7.668 ( 0.000 -1.420 0.597) 1.540 7.711 ( 0.000 -1.498 -0.330) 1.534 7.742 ( 0.000 1.218 -0.192) 1.233 7.742 ( 0.000 1.644 -0.518) 1.724 7.787 ( 0.000 1.783 0.320) 1.812 7.830 ( 0.000 -0.148 -0.512) 0.533 12.210 ( 0.000 -0.013 -0.007) 0.015 12.214 ( 0.000 -0.102 0.110) 0.150 12.220 ( 0.000 -0.062 -0.062) 0.087 12.224 ( 0.000 -0.114 0.031) 0.119 15.617 ( 0.000 0.781 -0.415) 0.885 15.625 ( 0.000 0.209 -1.626) 1.639 15.776 ( 0.000 0.922 -2.418) 2.588 15.825 ( 0.000 0.112 -0.795) 0.803 15.876 ( 0.000 0.704 4.015) 4.076 16.015 ( 0.000 1.167 -0.879) 1.461 16.017 ( 0.000 1.110 4.107) 4.254 16.104 ( 0.000 -2.554 0.125) 2.557 16.306 ( 0.000 -1.186 1.615) 2.004 16.320 ( 0.000 -3.283 3.706) 4.951 16.515 ( 0.000 2.539 -1.724) 3.069 16.624 ( 0.000 1.658 -4.760) 5.041 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 7.286 9.721 3.963) 12.778 0.538 ( 9.597 4.794 3.054) 11.154 0.732 ( 0.282 10.922 3.756) 11.553 0.772 ( 3.431 2.916 3.893) 5.952 1.019 ( -2.052 -0.471 2.467) 3.243 1.076 ( 7.281 2.977 2.168) 8.159 1.204 ( 2.829 1.625 2.641) 4.197 1.240 ( 1.932 1.355 0.172) 2.366 1.329 ( 3.744 -2.754 -0.591) 4.685 1.368 ( 0.854 -2.130 5.864) 6.297 1.413 ( -1.994 -1.556 2.662) 3.672 1.431 ( 1.872 1.063 0.993) 2.370 1.483 ( 2.762 -2.151 -2.167) 4.117 1.544 ( 3.309 2.298 -0.783) 4.104 1.595 ( -0.985 -3.106 0.314) 3.274 1.670 ( -2.363 0.670 0.871) 2.606 1.699 ( -1.307 0.214 -0.801) 1.548 1.748 ( -4.723 -0.454 3.220) 5.735 1.784 ( 1.050 1.602 -1.628) 2.514 1.824 ( 0.618 -2.552 -3.850) 4.660 1.876 ( -0.376 1.606 0.370) 1.691 1.923 ( -1.165 -1.236 -0.084) 1.701 1.940 ( -0.034 1.701 -1.060) 2.005 2.008 ( 2.826 4.535 1.137) 5.463 2.039 ( 0.223 1.687 0.389) 1.745 2.066 ( -0.979 0.426 0.042) 1.069 2.083 ( 1.088 1.230 0.033) 1.642 2.165 ( -0.636 -1.523 1.663) 2.343 2.208 ( 1.509 -3.141 -2.795) 4.467 2.255 ( 4.244 -0.999 1.268) 4.541 2.285 ( -1.164 1.344 2.642) 3.185 2.336 ( -1.487 1.944 -2.247) 3.323 2.377 ( -1.000 0.415 -0.042) 1.083 2.409 ( 3.100 2.235 1.321) 4.043 2.443 ( 0.099 -0.247 1.100) 1.132 2.528 ( 0.802 -0.925 0.504) 1.324 2.567 ( 0.085 0.530 -0.564) 0.778 2.617 ( -0.375 0.749 0.758) 1.129 2.677 ( -0.964 -3.910 -1.025) 4.156 2.802 ( -2.031 -0.921 -0.319) 2.252 2.818 ( -4.131 -2.189 1.354) 4.868 2.884 ( -1.348 -1.796 0.532) 2.308 2.931 ( -1.243 -1.612 0.234) 2.049 2.965 ( -1.249 -1.028 0.555) 1.710 3.031 ( -1.695 -0.865 4.029) 4.456 3.082 ( 1.228 -0.180 -1.798) 2.185 3.133 ( 2.653 -1.865 0.603) 3.299 3.189 ( 0.538 1.224 -0.539) 1.442 3.226 ( -0.076 0.769 -0.965) 1.237 3.281 ( -0.910 1.669 1.817) 2.630 3.295 ( -0.910 0.245 1.422) 1.706 3.376 ( 2.255 -8.063 -1.408) 8.490 3.636 ( 0.825 1.669 1.220) 2.226 3.742 ( -0.701 0.388 -1.885) 2.048 3.818 ( 0.427 0.296 -1.133) 1.246 3.821 ( 0.924 0.332 -0.448) 1.079 3.841 ( 0.629 0.244 -0.028) 0.676 3.865 ( -2.170 4.364 -0.455) 4.895 3.893 ( 0.364 0.539 -0.254) 0.698 4.088 ( -3.500 -2.908 -5.208) 6.916 5.700 ( 0.202 -0.056 -0.106) 0.235 5.711 ( 0.684 -0.584 -0.655) 1.113 5.740 ( -0.379 -0.228 0.663) 0.797 5.759 ( 0.381 -0.738 0.036) 0.832 5.834 ( 0.205 1.199 0.347) 1.265 5.844 ( 0.693 0.636 0.131) 0.950 5.856 ( -0.060 0.319 0.484) 0.583 5.908 ( -0.951 -0.234 -0.271) 1.016 7.545 ( -0.434 0.304 -0.721) 0.895 7.573 ( -0.038 -0.059 -0.634) 0.638 7.582 ( -0.315 -0.317 -0.700) 0.830 7.591 ( 0.554 -0.555 -0.641) 1.013 7.599 ( -0.076 -0.009 0.110) 0.135 7.620 ( 0.305 -1.327 0.137) 1.369 7.662 ( -0.207 -1.331 0.244) 1.369 7.710 ( -0.262 -1.580 -0.366) 1.643 7.743 ( 0.153 1.646 -0.114) 1.657 7.749 ( 0.779 1.241 -0.243) 1.485 7.775 ( -0.733 1.486 0.835) 1.856 7.831 ( -0.430 0.584 -1.023) 1.254 12.210 ( 0.060 0.020 -0.011) 0.064 12.216 ( 0.147 -0.152 0.123) 0.244 12.220 ( -0.029 -0.023 -0.078) 0.086 12.224 ( -0.024 -0.077 0.026) 0.085 15.624 ( 0.742 0.747 -1.003) 1.454 15.648 ( 1.406 -0.213 -4.121) 4.360 15.767 ( -1.188 0.831 -3.360) 3.659 15.788 ( -3.011 0.327 -2.087) 3.678 15.893 ( 1.516 -0.080 3.931) 4.214 16.003 ( -0.990 1.134 1.427) 2.074 16.013 ( -0.195 0.738 1.925) 2.071 16.068 ( -2.387 -0.253 0.900) 2.563 16.333 ( 2.329 -0.835 1.622) 2.958 16.365 ( 3.501 -2.703 3.522) 5.654 16.494 ( -1.604 1.788 -0.845) 2.546 16.590 ( -2.480 0.467 -1.276) 2.827 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 2.926 10.140 -3.711) 11.188 0.658 ( 0.056 9.096 -4.548) 10.170 0.852 ( 11.742 8.445 5.075) 15.328 0.924 ( 7.289 -4.676 5.298) 10.152 0.989 ( -0.657 -2.914 2.044) 3.619 1.093 ( -6.000 0.017 0.339) 6.010 1.137 ( -2.531 -0.504 2.979) 3.941 1.226 ( -6.611 -1.406 6.258) 9.211 1.400 ( 4.290 -1.052 -0.462) 4.441 1.424 ( 2.973 -1.856 2.411) 4.254 1.468 ( 1.219 -5.460 2.618) 6.177 1.507 ( -0.992 5.494 1.793) 5.864 1.524 ( 4.053 0.392 -0.746) 4.139 1.576 ( 0.901 -2.913 -0.201) 3.056 1.640 ( 1.815 1.648 2.135) 3.251 1.659 ( 3.593 0.088 -0.213) 3.600 1.677 ( -3.027 -2.706 -1.661) 4.387 1.711 ( 7.047 1.588 -1.356) 7.350 1.792 ( -3.654 -0.714 -4.005) 5.468 1.821 ( 0.181 1.470 -0.073) 1.483 1.871 ( 0.155 0.644 -0.848) 1.076 1.906 ( -2.038 1.726 0.219) 2.680 1.921 ( 0.833 -3.523 -0.085) 3.621 1.993 ( -4.280 -0.311 0.871) 4.379 2.035 ( 0.235 1.417 2.364) 2.766 2.061 ( -1.706 0.253 3.455) 3.862 2.129 ( 3.490 2.669 -1.238) 4.565 2.158 ( 1.318 2.356 1.801) 3.245 2.222 ( -2.687 0.921 0.386) 2.867 2.250 ( -3.625 2.272 0.019) 4.278 2.265 ( 2.061 -5.792 -2.793) 6.753 2.322 ( -0.467 -4.900 -2.367) 5.461 2.394 ( 1.689 -2.413 3.828) 4.830 2.432 ( -1.293 -3.474 1.718) 4.085 2.474 ( 3.693 0.026 2.563) 4.495 2.557 ( -1.663 2.008 2.258) 3.449 2.601 ( 3.598 0.843 -0.662) 3.754 2.632 ( 2.663 2.232 0.418) 3.499 2.692 ( -1.045 2.174 -0.683) 2.507 2.723 ( -2.466 3.891 0.419) 4.626 2.760 ( 0.981 2.260 -1.507) 2.888 2.862 ( -3.031 0.683 -1.204) 3.333 2.900 ( -1.875 -0.161 -0.346) 1.913 2.907 ( -1.199 -0.637 -0.467) 1.435 3.034 ( 0.990 -0.508 1.276) 1.693 3.065 ( -1.791 0.739 -0.859) 2.119 3.205 ( 0.847 1.508 0.073) 1.732 3.219 ( 0.089 0.469 -0.127) 0.494 3.235 ( 3.466 -1.169 -1.362) 3.903 3.268 ( -0.854 0.486 0.917) 1.344 3.272 ( 1.097 0.574 0.432) 1.311 3.356 ( -3.408 -3.030 -3.370) 5.670 3.684 ( 3.502 -0.060 0.509) 3.539 3.734 ( 0.155 -1.400 -0.872) 1.656 3.772 ( -2.282 -2.707 -0.184) 3.545 3.784 ( -4.003 2.014 -0.571) 4.518 3.862 ( 1.231 1.726 -0.505) 2.179 3.879 ( 0.123 0.864 -0.386) 0.954 3.916 ( 3.065 -0.634 0.125) 3.132 3.999 ( -4.222 -4.368 -1.004) 6.157 5.709 ( 0.618 -0.051 0.281) 0.681 5.722 ( -0.377 -0.209 0.253) 0.500 5.741 ( 0.908 -0.987 -0.155) 1.350 5.759 ( -0.479 -1.090 -0.184) 1.204 5.841 ( 0.411 0.921 0.404) 1.087 5.850 ( -0.381 0.662 0.437) 0.880 5.863 ( 0.987 0.284 0.002) 1.027 5.885 ( -1.075 -0.094 -0.162) 1.091 7.550 ( 0.799 0.264 -0.731) 1.115 7.568 ( -0.620 -0.057 -0.568) 0.843 7.575 ( 0.111 -0.344 -0.064) 0.367 7.587 ( -0.843 -0.823 0.338) 1.225 7.608 ( 0.788 -0.461 -0.697) 1.149 7.621 ( -0.287 -0.593 -0.121) 0.670 7.669 ( 0.821 -1.386 0.047) 1.612 7.693 ( -1.211 -1.696 -0.344) 2.112 7.750 ( 0.458 1.912 0.121) 1.970 7.761 ( -0.490 1.673 0.494) 1.812 7.776 ( 1.481 1.195 -0.467) 1.959 7.809 ( -1.429 1.048 -0.827) 1.956 12.213 ( 0.260 0.010 -0.010) 0.260 12.218 ( -0.149 -0.044 0.011) 0.156 12.219 ( 0.096 -0.131 0.095) 0.188 12.222 ( -0.146 -0.075 0.075) 0.180 15.649 ( 1.647 0.937 -2.860) 3.430 15.675 ( 0.695 0.405 -4.684) 4.753 15.717 ( -2.176 0.162 -3.282) 3.942 15.732 ( -2.002 -0.086 -3.951) 4.430 15.934 ( 2.028 0.218 2.711) 3.393 15.974 ( -1.656 0.886 1.791) 2.595 16.014 ( 0.307 0.623 1.728) 1.863 16.028 ( -1.153 0.736 1.393) 1.952 16.392 ( 2.848 0.070 0.821) 2.965 16.440 ( 0.875 -0.815 0.930) 1.515 16.461 ( 0.718 -0.646 2.196) 2.399 16.528 ( -3.196 -1.274 1.625) 3.805 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 11.827 -0.425) 11.835 0.638 ( 0.000 11.532 1.492) 11.628 0.851 ( 0.000 7.585 -2.814) 8.090 0.922 ( 0.000 -3.486 4.368) 5.589 0.949 ( 0.000 -5.996 1.520) 6.186 1.016 ( 0.000 -5.640 -0.714) 5.685 1.179 ( 0.000 -1.877 -1.206) 2.231 1.192 ( 0.000 -2.816 0.028) 2.816 1.225 ( 0.000 4.185 5.506) 6.916 1.280 ( 0.000 5.259 10.629) 11.859 1.437 ( 0.000 4.446 -2.335) 5.022 1.492 ( 0.000 1.416 3.465) 3.744 1.516 ( 0.000 4.670 2.577) 5.334 1.523 ( 0.000 -1.710 -2.673) 3.173 1.572 ( 0.000 -4.937 -0.135) 4.939 1.622 ( 0.000 -3.784 -0.489) 3.815 1.669 ( 0.000 1.988 0.980) 2.217 1.793 ( 0.000 -9.795 3.629) 10.445 1.812 ( 0.000 2.729 -2.057) 3.418 1.840 ( 0.000 -0.384 -2.309) 2.341 1.869 ( 0.000 3.490 2.154) 4.101 1.930 ( 0.000 -2.317 0.999) 2.523 1.994 ( 0.000 4.985 2.392) 5.530 2.051 ( 0.000 1.247 2.146) 2.482 2.073 ( 0.000 1.106 3.465) 3.638 2.090 ( 0.000 -2.243 0.128) 2.246 2.139 ( 0.000 2.146 -1.825) 2.817 2.149 ( 0.000 1.154 -1.386) 1.803 2.163 ( 0.000 3.076 0.145) 3.079 2.180 ( 0.000 -0.888 -5.595) 5.665 2.294 ( 0.000 -0.113 3.046) 3.048 2.384 ( 0.000 -4.119 0.664) 4.172 2.403 ( 0.000 0.614 -0.354) 0.709 2.425 ( 0.000 -1.013 1.445) 1.765 2.448 ( 0.000 5.932 -5.680) 8.213 2.541 ( 0.000 -0.573 2.202) 2.275 2.550 ( 0.000 4.153 -3.510) 5.437 2.582 ( 0.000 -1.274 -1.129) 1.702 2.599 ( 0.000 -4.436 -3.068) 5.394 2.700 ( 0.000 -8.172 1.030) 8.237 2.847 ( 0.000 1.160 3.004) 3.220 2.889 ( 0.000 -3.031 3.487) 4.620 2.919 ( 0.000 1.098 0.028) 1.098 2.965 ( 0.000 -2.615 5.883) 6.438 2.997 ( 0.000 0.338 -1.877) 1.907 3.048 ( 0.000 -5.273 5.484) 7.608 3.115 ( 0.000 0.676 -1.803) 1.926 3.125 ( 0.000 -0.146 -1.279) 1.287 3.212 ( 0.000 1.113 -0.459) 1.204 3.232 ( 0.000 -1.029 -0.838) 1.327 3.316 ( 0.000 0.515 2.367) 2.423 3.321 ( 0.000 0.110 2.502) 2.504 3.710 ( 0.000 4.327 0.007) 4.327 3.765 ( 0.000 -0.793 -2.475) 2.599 3.811 ( 0.000 0.493 -0.891) 1.018 3.822 ( 0.000 -0.437 -0.010) 0.437 3.833 ( 0.000 1.055 0.849) 1.354 3.868 ( 0.000 -1.774 0.338) 1.806 3.993 ( 0.000 6.377 -3.312) 7.186 4.098 ( 0.000 -4.425 -6.675) 8.009 5.699 ( 0.000 0.149 -0.608) 0.626 5.703 ( 0.000 -0.251 -0.759) 0.799 5.742 ( 0.000 -0.007 0.485) 0.485 5.745 ( 0.000 -0.324 0.456) 0.559 5.847 ( 0.000 0.604 0.458) 0.758 5.854 ( 0.000 -0.167 0.647) 0.668 5.867 ( 0.000 1.988 0.505) 2.051 5.902 ( 0.000 -1.650 0.402) 1.698 7.553 ( 0.000 0.068 -1.784) 1.786 7.562 ( 0.000 -0.844 -1.395) 1.631 7.577 ( 0.000 0.143 -0.814) 0.827 7.586 ( 0.000 -0.886 -0.913) 1.273 7.604 ( 0.000 1.669 0.328) 1.701 7.630 ( 0.000 2.114 -0.263) 2.130 7.637 ( 0.000 -1.800 0.490) 1.865 7.674 ( 0.000 -2.424 -0.358) 2.450 7.762 ( 0.000 0.724 0.173) 0.745 7.763 ( 0.000 0.593 -0.010) 0.593 7.812 ( 0.000 0.966 0.084) 0.970 7.825 ( 0.000 -0.452 -0.247) 0.515 12.210 ( 0.000 0.051 0.061) 0.080 12.212 ( 0.000 -0.124 0.128) 0.178 12.220 ( 0.000 0.027 -0.104) 0.108 12.221 ( 0.000 -0.121 -0.054) 0.133 15.629 ( 0.000 0.331 -0.273) 0.429 15.629 ( 0.000 0.194 -0.889) 0.910 15.800 ( 0.000 1.558 -3.198) 3.557 15.822 ( 0.000 -0.650 -2.085) 2.184 15.943 ( 0.000 5.496 2.342) 5.974 16.020 ( 0.000 -0.053 3.844) 3.844 16.023 ( 0.000 -0.620 0.422) 0.750 16.043 ( 0.000 -4.164 1.408) 4.396 16.271 ( 0.000 -1.116 3.504) 3.678 16.280 ( 0.000 -1.430 2.363) 2.762 16.569 ( 0.000 3.071 -2.241) 3.802 16.617 ( 0.000 -1.934 -3.675) 4.152 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 3.630 6.755 0.881) 7.719 0.693 ( 2.971 4.614 -1.826) 5.784 0.858 ( 2.467 7.029 0.704) 7.483 0.904 ( 0.623 4.401 4.893) 6.610 0.991 ( -1.590 -2.221 0.668) 2.812 1.039 ( 5.334 -6.353 -0.744) 8.329 1.211 ( 1.678 0.260 2.225) 2.799 1.239 ( 2.405 1.737 0.414) 2.995 1.260 ( 4.042 -2.928 0.785) 5.052 1.361 ( 3.822 -1.775 5.586) 6.997 1.413 ( -3.909 1.199 2.595) 4.842 1.436 ( -3.093 -2.220 -0.968) 3.929 1.518 ( 1.086 2.471 0.252) 2.711 1.559 ( 3.720 0.438 -1.627) 4.084 1.605 ( 0.519 2.807 1.877) 3.416 1.652 ( -0.857 1.106 1.414) 1.989 1.664 ( 5.157 0.067 0.956) 5.246 1.774 ( -3.679 -1.041 1.388) 4.067 1.802 ( -2.156 0.062 -3.665) 4.253 1.810 ( 0.999 -0.374 -0.379) 1.132 1.860 ( 0.302 -0.013 3.040) 3.055 1.902 ( -2.123 -1.848 -0.056) 2.815 1.980 ( -1.038 2.540 0.342) 2.765 2.040 ( -1.265 -3.022 0.921) 3.404 2.065 ( -0.822 1.630 1.711) 2.502 2.084 ( 0.532 0.279 1.879) 1.973 2.138 ( -0.078 5.826 -1.096) 5.929 2.165 ( -0.250 -0.588 -4.976) 5.017 2.184 ( 1.643 2.063 0.763) 2.746 2.210 ( 2.966 -3.763 0.344) 4.804 2.266 ( -2.555 -0.944 1.036) 2.914 2.318 ( -3.289 -3.933 -0.152) 5.130 2.384 ( -1.346 0.933 1.712) 2.369 2.406 ( -1.354 -1.880 0.521) 2.374 2.478 ( 0.426 4.022 0.596) 4.088 2.559 ( -0.700 -2.227 -0.921) 2.509 2.579 ( 4.633 1.929 -0.695) 5.067 2.615 ( 0.797 -0.096 0.586) 0.994 2.644 ( 4.938 2.647 -0.294) 5.610 2.724 ( 1.274 -4.972 0.513) 5.159 2.824 ( -1.090 1.220 1.926) 2.527 2.857 ( -0.768 -1.975 3.105) 3.760 2.909 ( -0.561 0.859 -1.618) 1.916 2.947 ( -1.655 -1.840 1.760) 3.037 3.018 ( 0.569 -0.000 0.727) 0.923 3.045 ( 2.762 -2.700 -1.023) 3.995 3.148 ( 1.420 2.554 -1.668) 3.365 3.194 ( 2.345 -1.437 -1.700) 3.233 3.234 ( 0.811 0.138 -0.129) 0.832 3.248 ( 2.682 -2.600 -0.429) 3.760 3.301 ( -1.185 0.497 2.030) 2.403 3.311 ( -0.854 -0.555 1.542) 1.848 3.687 ( -1.340 3.620 0.725) 3.928 3.747 ( -1.597 -1.841 -1.249) 2.739 3.795 ( -1.761 0.925 -0.403) 2.030 3.828 ( 0.735 -1.431 -0.692) 1.751 3.859 ( 1.900 1.681 0.270) 2.551 3.887 ( 1.058 -1.130 0.062) 1.549 3.948 ( -3.576 4.482 -2.180) 6.134 4.024 ( -5.745 -3.854 -4.232) 8.110 5.700 ( 0.182 0.062 -0.356) 0.404 5.703 ( 0.265 -0.290 -0.505) 0.640 5.739 ( -0.295 0.116 0.554) 0.638 5.746 ( -0.033 -0.633 0.306) 0.704 5.852 ( 0.441 0.584 0.312) 0.795 5.858 ( 0.238 -0.074 0.466) 0.529 5.865 ( -0.087 1.638 0.492) 1.713 5.893 ( -0.648 -1.289 0.333) 1.480 7.552 ( 0.033 0.501 -1.123) 1.230 7.565 ( 0.182 -0.908 -0.848) 1.256 7.575 ( -0.202 0.098 -0.594) 0.635 7.581 ( -0.312 -0.581 -0.801) 1.038 7.606 ( 0.074 0.955 0.033) 0.958 7.628 ( -0.081 1.842 -0.196) 1.854 7.633 ( -0.193 -1.676 0.159) 1.694 7.671 ( -0.381 -2.469 -0.325) 2.519 7.768 ( 0.548 0.777 -0.066) 0.953 7.769 ( 0.602 0.632 0.054) 0.874 7.805 ( -0.361 1.731 0.147) 1.774 7.830 ( -0.041 -0.811 -0.718) 1.084 12.210 ( 0.076 0.084 0.062) 0.129 12.213 ( 0.098 -0.179 0.128) 0.241 12.221 ( 0.014 0.052 -0.113) 0.125 12.222 ( 0.016 -0.092 -0.060) 0.111 15.636 ( 0.858 0.577 -1.362) 1.710 15.644 ( 1.099 -0.260 -2.540) 2.780 15.782 ( -1.758 0.815 -3.964) 4.412 15.792 ( -2.653 -0.098 -3.021) 4.022 15.941 ( 0.315 4.544 2.943) 5.423 16.009 ( -0.514 -0.482 3.236) 3.311 16.022 ( -0.412 -0.299 0.860) 0.999 16.033 ( -0.564 -2.643 1.463) 3.073 16.314 ( 3.301 -0.709 3.058) 4.555 16.323 ( 3.530 -1.499 2.744) 4.716 16.536 ( -2.667 2.595 -1.134) 3.890 16.579 ( -3.117 -1.741 -1.849) 4.021 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 4.573 2.833 -1.377) 5.553 0.766 ( 5.464 1.434 -0.597) 5.680 0.871 ( -1.585 0.994 0.585) 1.961 0.924 ( -3.155 -4.004 2.410) 5.639 1.036 ( 8.519 9.925 3.059) 13.433 1.143 ( 2.821 6.965 -0.383) 7.524 1.238 ( -2.289 8.875 3.069) 9.665 1.249 ( -2.512 -1.652 3.527) 4.634 1.270 ( -2.017 -2.596 2.229) 3.972 1.339 ( -0.155 -6.627 1.049) 6.711 1.382 ( 1.146 -6.952 0.379) 7.056 1.423 ( -0.140 -9.129 -1.021) 9.187 1.551 ( 2.866 1.562 -0.326) 3.280 1.588 ( 1.372 -2.494 0.548) 2.899 1.637 ( -4.635 4.350 -0.612) 6.386 1.668 ( -2.832 0.453 0.245) 2.878 1.703 ( 5.369 1.354 -2.988) 6.292 1.726 ( 1.701 -1.110 -2.256) 3.036 1.787 ( -1.310 1.241 -1.622) 2.426 1.824 ( -2.792 -1.816 -1.925) 3.847 1.888 ( 4.932 1.598 2.868) 5.925 1.906 ( 2.810 0.307 3.139) 4.224 1.947 ( -1.619 2.914 1.279) 3.570 1.995 ( -3.313 -0.977 0.997) 3.595 2.063 ( 0.843 1.855 0.753) 2.172 2.097 ( -2.054 5.725 -1.000) 6.164 2.140 ( 3.133 -4.871 -1.153) 5.905 2.180 ( 0.826 0.493 -1.910) 2.139 2.211 ( 0.378 1.893 1.323) 2.340 2.221 ( -0.651 -4.436 -3.005) 5.398 2.232 ( -0.293 0.319 -0.035) 0.435 2.276 ( -2.345 -1.999 -0.984) 3.235 2.378 ( 0.481 -0.759 4.469) 4.558 2.395 ( 1.241 -0.235 4.950) 5.109 2.434 ( -1.879 -0.025 4.926) 5.273 2.511 ( -4.298 -4.739 4.854) 8.030 2.654 ( 3.443 3.558 0.341) 4.963 2.687 ( 3.491 1.512 0.764) 3.880 2.718 ( 0.151 0.235 1.590) 1.615 2.736 ( -0.442 -1.262 2.016) 2.419 2.824 ( 1.951 3.581 -1.686) 4.413 2.869 ( 0.497 -0.175 -0.807) 0.963 2.896 ( -1.598 -0.586 -1.716) 2.417 2.903 ( -1.017 -0.161 -1.100) 1.507 3.055 ( 3.810 4.267 -2.011) 6.064 3.139 ( -1.225 5.085 -3.420) 6.250 3.163 ( 4.823 -4.370 -3.501) 7.390 3.221 ( 0.371 -0.788 -1.661) 1.875 3.247 ( 0.630 1.195 0.385) 1.405 3.269 ( -1.086 -0.650 0.292) 1.299 3.277 ( -0.645 -0.166 0.964) 1.172 3.291 ( -1.264 -3.058 -1.158) 3.506 3.687 ( 1.989 0.805 0.611) 2.231 3.714 ( -0.699 -1.664 -0.112) 1.808 3.739 ( -2.713 0.977 -0.358) 2.906 3.789 ( -5.486 -2.641 -1.383) 6.243 3.891 ( 0.068 1.486 0.090) 1.491 3.892 ( 0.354 1.181 0.253) 1.259 3.906 ( 0.795 -0.587 0.182) 1.005 3.931 ( -1.913 -2.485 -0.231) 3.145 5.710 ( 0.725 0.228 0.020) 0.760 5.717 ( 0.813 -0.457 -0.264) 0.970 5.729 ( -0.531 -0.023 0.355) 0.639 5.739 ( -0.660 -0.959 0.027) 1.164 5.860 ( 0.147 0.862 0.408) 0.965 5.862 ( 0.040 0.544 0.411) 0.683 5.866 ( 0.372 0.158 0.362) 0.542 5.878 ( -0.659 -0.664 0.283) 0.977 7.558 ( 0.494 0.518 -0.605) 0.937 7.566 ( -0.101 -0.184 -0.389) 0.442 7.570 ( -0.130 -0.172 -0.236) 0.319 7.573 ( -0.418 -0.575 -0.323) 0.781 7.610 ( 0.419 0.861 -0.309) 1.006 7.622 ( -0.525 1.025 -0.135) 1.160 7.637 ( 0.574 -1.838 -0.034) 1.925 7.655 ( -0.960 -2.226 -0.299) 2.443 7.782 ( 0.730 1.260 -0.052) 1.457 7.790 ( 1.063 0.590 -0.357) 1.267 7.797 ( -0.280 1.533 -0.099) 1.562 7.818 ( -1.007 -0.355 -0.735) 1.296 12.214 ( 0.231 0.064 0.039) 0.243 12.216 ( 0.174 -0.147 0.100) 0.248 12.219 ( -0.178 0.046 -0.029) 0.186 12.220 ( -0.187 -0.085 0.004) 0.206 15.666 ( 1.922 0.800 -3.333) 3.930 15.676 ( 1.903 -0.311 -4.239) 4.657 15.724 ( -3.112 0.437 -3.871) 4.986 15.730 ( -2.688 -0.182 -4.468) 5.217 15.964 ( 1.522 2.861 2.919) 4.361 15.995 ( -1.146 1.480 2.778) 3.350 16.014 ( 0.115 -1.427 1.314) 1.944 16.023 ( -0.516 -1.175 1.323) 1.843 16.393 ( 3.698 0.267 2.122) 4.272 16.411 ( 4.179 -1.603 2.201) 4.987 16.470 ( -3.275 1.291 0.856) 3.623 16.500 ( -3.935 -1.779 0.611) 4.361 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 0.000 5.626) 5.626 0.603 ( 0.000 0.000 -5.702) 5.702 0.685 ( 0.000 0.000 14.137) 14.137 0.893 ( 0.000 0.000 13.550) 13.550 0.943 ( 0.000 0.000 -8.498) 8.498 1.097 ( 0.000 0.000 0.058) 0.058 1.205 ( 0.000 0.000 17.792) 17.792 1.215 ( 0.000 0.000 -2.149) 2.149 1.251 ( 0.000 0.000 -10.455) 10.455 1.308 ( 0.000 0.000 0.002) 0.002 1.361 ( 0.000 0.000 -1.645) 1.645 1.519 ( 0.000 0.000 -4.156) 4.156 1.558 ( 0.000 0.000 3.143) 3.143 1.566 ( 0.000 0.000 4.200) 4.200 1.606 ( 0.000 0.000 5.201) 5.201 1.625 ( 0.000 0.000 -0.983) 0.983 1.701 ( 0.000 0.000 -2.583) 2.583 1.775 ( 0.000 0.000 -5.397) 5.397 1.788 ( 0.000 0.000 -2.440) 2.440 1.827 ( 0.000 0.000 -1.328) 1.328 1.898 ( 0.000 0.000 1.799) 1.799 1.928 ( 0.000 0.000 -1.262) 1.262 1.934 ( 0.000 0.000 -0.701) 0.701 1.959 ( 0.000 0.000 0.267) 0.267 1.961 ( 0.000 0.000 4.615) 4.615 2.028 ( 0.000 0.000 -3.624) 3.624 2.053 ( 0.000 0.000 -0.609) 0.609 2.057 ( 0.000 0.000 -1.171) 1.171 2.262 ( 0.000 0.000 0.603) 0.603 2.268 ( 0.000 0.000 1.629) 1.629 2.282 ( 0.000 0.000 0.788) 0.788 2.284 ( 0.000 0.000 -0.977) 0.977 2.382 ( 0.000 0.000 3.733) 3.733 2.386 ( 0.000 0.000 3.041) 3.041 2.543 ( 0.000 0.000 3.882) 3.882 2.593 ( 0.000 0.000 0.578) 0.578 2.637 ( 0.000 0.000 0.757) 0.757 2.665 ( 0.000 0.000 -2.740) 2.740 2.691 ( 0.000 0.000 2.507) 2.507 2.788 ( 0.000 0.000 -5.044) 5.044 2.868 ( 0.000 0.000 0.280) 0.280 2.900 ( 0.000 0.000 -1.178) 1.178 2.972 ( 0.000 0.000 -0.897) 0.897 2.977 ( 0.000 0.000 -0.785) 0.785 3.085 ( 0.000 0.000 -1.143) 1.143 3.085 ( 0.000 0.000 -0.949) 0.949 3.156 ( 0.000 0.000 0.277) 0.277 3.177 ( 0.000 0.000 -1.550) 1.550 3.298 ( 0.000 0.000 1.383) 1.383 3.311 ( 0.000 0.000 10.286) 10.286 3.315 ( 0.000 0.000 -0.104) 0.104 3.496 ( 0.000 0.000 -6.341) 6.341 3.643 ( 0.000 0.000 2.564) 2.564 3.698 ( 0.000 0.000 -2.396) 2.396 3.753 ( 0.000 0.000 -0.136) 0.136 3.762 ( 0.000 0.000 -1.077) 1.077 3.831 ( 0.000 0.000 0.654) 0.654 3.851 ( 0.000 0.000 -1.101) 1.101 3.881 ( 0.000 0.000 2.018) 2.018 3.952 ( 0.000 0.000 -4.813) 4.813 5.691 ( 0.000 0.000 -0.127) 0.127 5.695 ( 0.000 0.000 -0.511) 0.511 5.755 ( 0.000 0.000 0.248) 0.248 5.758 ( 0.000 0.000 0.002) 0.002 5.826 ( 0.000 0.000 0.301) 0.301 5.829 ( 0.000 0.000 -0.022) 0.022 5.870 ( 0.000 0.000 0.965) 0.965 5.894 ( 0.000 0.000 -1.161) 1.161 7.559 ( 0.000 0.000 -0.302) 0.302 7.560 ( 0.000 0.000 -0.322) 0.322 7.574 ( 0.000 0.000 0.250) 0.250 7.582 ( 0.000 0.000 -0.415) 0.415 7.620 ( 0.000 0.000 1.035) 1.035 7.642 ( 0.000 0.000 -0.837) 0.837 7.698 ( 0.000 0.000 0.786) 0.786 7.706 ( 0.000 0.000 0.119) 0.119 7.713 ( 0.000 0.000 -0.426) 0.426 7.716 ( 0.000 0.000 -0.815) 0.815 7.788 ( 0.000 0.000 1.226) 1.226 7.813 ( 0.000 0.000 -1.054) 1.054 12.212 ( 0.000 0.000 0.183) 0.183 12.216 ( 0.000 0.000 -0.101) 0.101 12.221 ( 0.000 0.000 0.099) 0.099 12.224 ( 0.000 0.000 -0.126) 0.126 15.585 ( 0.000 0.000 -0.925) 0.925 15.586 ( 0.000 0.000 -1.096) 1.096 15.772 ( 0.000 0.000 1.478) 1.478 15.805 ( 0.000 0.000 -1.306) 1.306 15.949 ( 0.000 0.000 1.263) 1.263 15.977 ( 0.000 0.000 -1.286) 1.286 16.052 ( 0.000 0.000 3.330) 3.330 16.105 ( 0.000 0.000 -1.733) 1.733 16.369 ( 0.000 0.000 2.760) 2.760 16.432 ( 0.000 0.000 -2.968) 2.968 16.456 ( 0.000 0.000 4.603) 4.603 16.538 ( 0.000 0.000 -2.917) 2.917 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( -1.133 0.000 3.048) 3.252 0.540 ( -3.799 0.000 -3.879) 5.429 0.771 ( 7.123 0.000 14.395) 16.060 0.993 ( 6.258 0.000 9.602) 11.461 1.039 ( 6.739 0.000 -9.546) 11.685 1.085 ( -0.948 0.000 1.346) 1.647 1.211 ( 0.667 0.000 -0.095) 0.674 1.274 ( 4.700 0.000 6.615) 8.114 1.308 ( -1.357 0.000 -0.432) 1.424 1.325 ( 5.889 0.000 -10.221) 11.796 1.422 ( 5.909 0.000 5.189) 7.864 1.501 ( -2.315 0.000 6.382) 6.789 1.562 ( 2.825 0.000 1.202) 3.070 1.593 ( -1.027 0.000 -2.816) 2.997 1.605 ( -1.243 0.000 -1.800) 2.188 1.643 ( 2.606 0.000 3.567) 4.418 1.694 ( -0.224 0.000 -1.299) 1.318 1.766 ( -1.281 0.000 5.348) 5.499 1.808 ( -2.932 0.000 0.543) 2.982 1.815 ( 3.222 0.000 -3.189) 4.533 1.864 ( -4.135 0.000 -2.787) 4.987 1.891 ( -0.080 0.000 0.917) 0.920 1.897 ( 1.312 0.000 -6.010) 6.152 1.913 ( -0.044 0.000 -0.354) 0.357 2.019 ( 3.425 0.000 -0.254) 3.434 2.042 ( 1.516 0.000 -0.447) 1.580 2.099 ( 2.179 0.000 2.420) 3.256 2.166 ( 3.145 0.000 -3.503) 4.708 2.246 ( 0.236 0.000 2.045) 2.059 2.277 ( 0.390 0.000 1.531) 1.580 2.290 ( 1.197 0.000 0.402) 1.263 2.304 ( 1.603 0.000 -2.955) 3.362 2.371 ( -0.514 0.000 3.598) 3.635 2.391 ( 0.082 0.000 1.638) 1.640 2.541 ( 0.033 0.000 4.124) 4.124 2.585 ( -0.688 0.000 0.225) 0.723 2.613 ( -1.789 0.000 1.566) 2.378 2.649 ( -3.042 0.000 3.992) 5.019 2.663 ( -0.356 0.000 -3.000) 3.021 2.756 ( -3.437 0.000 -4.604) 5.745 2.834 ( -3.272 0.000 1.346) 3.538 2.885 ( -1.672 0.000 -2.244) 2.798 2.935 ( -2.869 0.000 0.155) 2.873 2.959 ( -2.727 0.000 -1.508) 3.116 3.054 ( -0.786 0.000 0.691) 1.046 3.098 ( 0.278 0.000 -2.114) 2.132 3.166 ( 0.920 0.000 0.497) 1.045 3.187 ( 0.826 0.000 -1.303) 1.543 3.275 ( -1.885 0.000 7.607) 7.837 3.287 ( -0.925 0.000 1.444) 1.715 3.305 ( -0.894 0.000 -0.113) 0.901 3.411 ( -5.049 0.000 -4.709) 6.905 3.659 ( 1.462 0.000 2.089) 2.550 3.705 ( 0.695 0.000 -2.006) 2.123 3.779 ( 1.989 0.000 0.036) 1.990 3.795 ( 2.634 0.000 -1.369) 2.969 3.815 ( -1.435 0.000 0.626) 1.565 3.833 ( -1.527 0.000 -1.029) 1.841 3.904 ( 1.289 0.000 2.580) 2.884 3.993 ( 1.695 0.000 -5.527) 5.781 5.701 ( 0.724 0.000 0.022) 0.724 5.705 ( 0.952 0.000 -0.410) 1.037 5.755 ( -0.101 0.000 0.402) 0.414 5.762 ( 0.309 0.000 -0.299) 0.430 5.830 ( 0.387 0.000 0.364) 0.531 5.836 ( 0.554 0.000 -0.148) 0.573 5.867 ( -0.334 0.000 0.889) 0.950 5.888 ( -0.545 0.000 -1.025) 1.161 7.553 ( -0.887 0.000 1.153) 1.455 7.562 ( -0.025 0.000 -0.270) 0.271 7.565 ( 0.441 0.000 -0.509) 0.674 7.579 ( -0.079 0.000 -1.014) 1.017 7.622 ( 0.053 0.000 1.025) 1.027 7.642 ( -0.184 0.000 -0.655) 0.681 7.688 ( -0.635 0.000 1.008) 1.192 7.715 ( 0.759 0.000 0.228) 0.793 7.716 ( -0.489 0.000 -1.360) 1.445 7.723 ( 0.933 0.000 -0.495) 1.056 7.780 ( -0.714 0.000 1.151) 1.355 7.804 ( -0.825 0.000 -1.018) 1.311 12.211 ( 0.023 0.000 0.191) 0.193 12.216 ( 0.022 0.000 -0.214) 0.215 12.223 ( 0.096 0.000 0.136) 0.167 12.225 ( 0.022 0.000 -0.051) 0.056 15.583 ( 0.182 0.000 -0.702) 0.725 15.599 ( 0.503 0.000 -1.552) 1.632 15.721 ( -3.630 0.000 -0.045) 3.631 15.744 ( -4.321 0.000 -1.756) 4.664 15.950 ( 0.071 0.000 1.111) 1.114 15.973 ( -0.375 0.000 -0.993) 1.062 16.061 ( 0.387 0.000 2.855) 2.881 16.093 ( -0.956 0.000 -0.073) 0.959 16.377 ( 0.703 0.000 2.131) 2.244 16.428 ( -0.380 0.000 -2.479) 2.508 16.490 ( 2.634 0.000 4.138) 4.905 16.560 ( 1.328 0.000 -2.228) 2.594 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.601 0.000 -0.696) 0.919 0.482 ( -1.602 0.000 -2.683) 3.124 0.955 ( 9.222 0.000 11.216) 14.521 1.062 ( 0.569 0.000 2.219) 2.291 1.072 ( -0.285 0.000 1.203) 1.236 1.121 ( -3.190 0.000 1.470) 3.512 1.262 ( 1.189 0.000 -5.799) 5.919 1.291 ( 5.968 0.000 6.690) 8.966 1.321 ( -1.329 0.000 -5.663) 5.817 1.417 ( -4.174 0.000 5.323) 6.765 1.463 ( 3.993 0.000 -6.039) 7.240 1.542 ( -2.722 0.000 -2.776) 3.888 1.554 ( 4.646 0.000 3.891) 6.060 1.597 ( 1.674 0.000 -0.800) 1.855 1.618 ( 0.331 0.000 -0.764) 0.833 1.644 ( -1.089 0.000 -3.901) 4.050 1.724 ( -0.836 0.000 3.721) 3.813 1.761 ( -2.673 0.000 5.531) 6.143 1.796 ( 7.008 0.000 8.802) 11.252 1.852 ( 2.464 0.000 -6.948) 7.372 1.857 ( 0.417 0.000 2.848) 2.878 1.899 ( 0.744 0.000 0.630) 0.975 1.911 ( -1.402 0.000 -6.567) 6.715 1.928 ( 0.227 0.000 -2.562) 2.572 2.064 ( 3.045 0.000 3.793) 4.864 2.127 ( 1.863 0.000 2.680) 3.264 2.150 ( 6.660 0.000 -1.633) 6.857 2.175 ( -1.506 0.000 -0.743) 1.680 2.201 ( -7.054 0.000 7.237) 10.106 2.281 ( -3.794 0.000 -0.093) 3.795 2.283 ( 2.481 0.000 -0.664) 2.568 2.326 ( -0.607 0.000 -3.219) 3.276 2.430 ( 5.787 0.000 0.302) 5.795 2.438 ( 5.169 0.000 -0.430) 5.187 2.545 ( 0.271 0.000 2.613) 2.627 2.564 ( -1.328 0.000 1.337) 1.885 2.586 ( -3.636 0.000 0.032) 3.636 2.602 ( 1.508 0.000 0.724) 1.673 2.632 ( -7.494 0.000 -2.810) 8.003 2.643 ( -1.594 0.000 -2.158) 2.683 2.759 ( -0.706 0.000 3.657) 3.724 2.830 ( -5.143 0.000 1.409) 5.332 2.863 ( -0.503 0.000 -4.348) 4.377 2.891 ( -2.634 0.000 -2.969) 3.968 3.069 ( 1.436 0.000 1.138) 1.832 3.094 ( -0.686 0.000 -0.072) 0.690 3.192 ( 1.230 0.000 0.583) 1.361 3.204 ( 0.360 0.000 -0.439) 0.568 3.268 ( -0.419 0.000 1.078) 1.157 3.272 ( 1.410 0.000 1.850) 2.326 3.280 ( -1.232 0.000 0.114) 1.238 3.323 ( -3.209 0.000 -2.517) 4.079 3.701 ( 2.123 0.000 1.068) 2.376 3.724 ( 0.624 0.000 -0.969) 1.153 3.778 ( -1.318 0.000 0.353) 1.364 3.792 ( -1.940 0.000 -0.841) 2.114 3.828 ( 2.163 0.000 0.455) 2.211 3.848 ( 1.107 0.000 -1.001) 1.492 3.928 ( 1.677 0.000 1.128) 2.021 3.983 ( -2.315 0.000 -3.490) 4.188 5.719 ( 0.863 0.000 0.406) 0.954 5.727 ( 0.558 0.000 -0.286) 0.627 5.752 ( 0.076 0.000 0.368) 0.375 5.762 ( -0.399 0.000 -0.491) 0.632 5.841 ( 0.591 0.000 0.465) 0.752 5.849 ( 0.377 0.000 -0.145) 0.404 5.859 ( -0.099 0.000 0.443) 0.454 5.872 ( -0.830 0.000 -0.681) 1.074 7.550 ( 0.521 0.000 0.768) 0.929 7.560 ( -0.236 0.000 -0.155) 0.282 7.579 ( 1.005 0.000 0.085) 1.008 7.593 ( 1.315 0.000 -1.113) 1.723 7.611 ( -1.327 0.000 0.826) 1.563 7.624 ( -1.290 0.000 -0.363) 1.340 7.682 ( 0.235 0.000 0.135) 0.271 7.696 ( -0.998 0.000 -0.998) 1.411 7.736 ( 1.087 0.000 0.535) 1.211 7.749 ( 1.332 0.000 -0.647) 1.481 7.760 ( -1.019 0.000 0.876) 1.343 7.780 ( -1.320 0.000 -0.889) 1.591 12.214 ( 0.196 0.000 0.089) 0.216 12.217 ( -0.016 0.000 -0.144) 0.144 12.224 ( 0.012 0.000 0.103) 0.104 12.224 ( -0.054 0.000 0.035) 0.065 15.591 ( 0.585 0.000 -1.291) 1.417 15.602 ( -0.149 0.000 -1.934) 1.940 15.656 ( -1.792 0.000 -1.521) 2.351 15.664 ( -2.443 0.000 -1.959) 3.131 15.953 ( 0.307 0.000 0.593) 0.668 15.963 ( -0.518 0.000 -0.235) 0.569 16.066 ( 0.176 0.000 2.012) 2.019 16.074 ( -0.650 0.000 1.254) 1.413 16.396 ( 0.986 0.000 0.575) 1.141 16.415 ( -0.752 0.000 -1.169) 1.390 16.546 ( 2.136 0.000 2.522) 3.305 16.573 ( -0.293 0.000 0.104) 0.311 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 0.000 0.416 3.204) 3.231 0.560 ( 0.000 6.396 2.316) 6.802 0.844 ( 0.000 -2.623 11.594) 11.887 0.856 ( 0.000 11.540 4.065) 12.235 0.976 ( 0.000 2.849 -4.926) 5.690 1.067 ( 0.000 -3.604 -5.000) 6.163 1.208 ( 0.000 -3.486 -1.418) 3.763 1.243 ( 0.000 -0.478 -1.453) 1.529 1.278 ( 0.000 0.517 0.514) 0.729 1.282 ( 0.000 -1.836 -2.714) 3.276 1.378 ( 0.000 11.241 10.801) 15.589 1.525 ( 0.000 1.966 2.816) 3.434 1.541 ( 0.000 -1.700 6.110) 6.342 1.593 ( 0.000 -1.896 4.574) 4.951 1.646 ( 0.000 -2.230 -1.280) 2.572 1.662 ( 0.000 2.745 2.308) 3.586 1.698 ( 0.000 2.802 -6.090) 6.704 1.704 ( 0.000 0.892 -3.573) 3.683 1.730 ( 0.000 -6.919 -0.413) 6.931 1.858 ( 0.000 3.670 -8.568) 9.321 1.898 ( 0.000 1.085 2.080) 2.347 1.926 ( 0.000 0.761 -0.883) 1.165 1.979 ( 0.000 3.582 1.919) 4.063 2.008 ( 0.000 3.184 1.224) 3.412 2.011 ( 0.000 3.410 -0.582) 3.459 2.025 ( 0.000 -0.750 -0.587) 0.953 2.089 ( 0.000 2.545 -0.255) 2.558 2.091 ( 0.000 3.281 -0.566) 3.329 2.200 ( 0.000 -3.580 1.497) 3.881 2.241 ( 0.000 -0.935 -1.937) 2.151 2.297 ( 0.000 1.127 3.926) 4.085 2.348 ( 0.000 4.731 -0.735) 4.788 2.399 ( 0.000 0.657 2.137) 2.236 2.424 ( 0.000 2.462 0.798) 2.588 2.480 ( 0.000 -6.177 4.255) 7.500 2.534 ( 0.000 -5.128 0.560) 5.159 2.597 ( 0.000 -3.249 -1.017) 3.404 2.605 ( 0.000 -4.959 -3.017) 5.804 2.693 ( 0.000 -1.800 3.933) 4.326 2.810 ( 0.000 -1.591 -5.719) 5.936 2.845 ( 0.000 0.638 2.180) 2.271 2.887 ( 0.000 -0.440 -1.263) 1.338 2.941 ( 0.000 -2.184 -0.474) 2.235 2.944 ( 0.000 -2.326 -0.761) 2.447 3.073 ( 0.000 -0.450 -0.955) 1.056 3.082 ( 0.000 0.023 -1.610) 1.610 3.184 ( 0.000 1.879 0.488) 1.941 3.202 ( 0.000 1.667 -0.887) 1.888 3.236 ( 0.000 -6.373 8.048) 10.266 3.331 ( 0.000 1.340 0.360) 1.388 3.337 ( 0.000 2.199 1.076) 2.448 3.356 ( 0.000 -11.396 -0.946) 11.435 3.664 ( 0.000 1.910 1.428) 2.385 3.699 ( 0.000 0.500 -2.014) 2.075 3.773 ( 0.000 1.296 -0.561) 1.412 3.782 ( 0.000 2.348 -0.845) 2.496 3.859 ( 0.000 0.614 0.673) 0.911 3.875 ( 0.000 2.017 -0.508) 2.080 3.890 ( 0.000 1.093 0.670) 1.282 3.956 ( 0.000 0.403 -5.974) 5.988 5.689 ( 0.000 -0.144 -0.207) 0.252 5.692 ( 0.000 -0.241 -0.490) 0.545 5.753 ( 0.000 -0.160 0.300) 0.340 5.756 ( 0.000 -0.183 0.045) 0.188 5.839 ( 0.000 0.977 0.186) 0.994 5.840 ( 0.000 1.399 0.162) 1.409 5.874 ( 0.000 0.224 1.092) 1.115 5.900 ( 0.000 0.346 -1.264) 1.311 7.552 ( 0.000 -0.787 0.078) 0.791 7.559 ( 0.000 -0.161 -0.448) 0.476 7.583 ( 0.000 0.272 0.106) 0.292 7.587 ( 0.000 -1.895 0.441) 1.945 7.588 ( 0.000 0.134 -0.387) 0.410 7.601 ( 0.000 -1.949 -0.673) 2.062 7.684 ( 0.000 -1.452 0.823) 1.669 7.700 ( 0.000 -1.529 -0.666) 1.667 7.737 ( 0.000 1.965 -0.100) 1.968 7.737 ( 0.000 1.832 -0.160) 1.839 7.799 ( 0.000 0.935 0.703) 1.170 7.815 ( 0.000 0.209 -0.786) 0.813 12.211 ( 0.000 -0.002 0.176) 0.176 12.216 ( 0.000 -0.012 -0.099) 0.100 12.219 ( 0.000 -0.172 0.092) 0.195 12.223 ( 0.000 -0.167 -0.134) 0.214 15.595 ( 0.000 0.911 -0.812) 1.220 15.597 ( 0.000 1.218 -0.930) 1.533 15.770 ( 0.000 -0.240 1.176) 1.200 15.801 ( 0.000 -0.504 -1.395) 1.483 15.946 ( 0.000 0.796 2.546) 2.668 15.989 ( 0.000 1.216 -1.551) 1.971 16.075 ( 0.000 1.134 1.726) 2.065 16.100 ( 0.000 -0.761 -0.638) 0.993 16.350 ( 0.000 -1.480 2.310) 2.743 16.382 ( 0.000 -3.279 0.541) 3.324 16.495 ( 0.000 2.270 0.996) 2.479 16.547 ( 0.000 0.619 -2.985) 3.049 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 0.143 6.969 0.958) 7.036 0.577 ( 0.624 4.438 -0.642) 4.527 0.867 ( 3.162 8.626 8.502) 12.518 0.925 ( 5.683 -4.681 9.504) 12.022 1.029 ( 3.624 0.751 -4.289) 5.666 1.069 ( 0.068 -2.755 -0.560) 2.813 1.215 ( -0.192 -0.561 -1.349) 1.473 1.246 ( 3.576 -3.749 -3.906) 6.488 1.314 ( 2.838 1.208 -1.440) 3.403 1.331 ( 2.804 1.589 -4.260) 5.342 1.475 ( 6.339 4.612 7.141) 10.604 1.526 ( -3.497 1.461 5.651) 6.804 1.548 ( -0.980 -1.758 4.515) 4.943 1.581 ( 2.913 -2.351 3.217) 4.936 1.641 ( -0.393 -6.091 -0.994) 6.184 1.655 ( -1.537 3.329 -2.432) 4.400 1.691 ( -0.892 -0.020 -2.838) 2.975 1.703 ( 2.240 2.915 1.373) 3.925 1.775 ( 0.283 -2.650 1.097) 2.882 1.819 ( -3.921 -0.174 1.243) 4.117 1.846 ( -3.671 1.036 -2.392) 4.502 1.916 ( 1.315 2.392 -1.421) 3.077 1.951 ( -0.792 3.171 0.653) 3.333 1.960 ( 3.098 4.706 -5.070) 7.579 2.034 ( 0.490 1.072 0.243) 1.203 2.062 ( 0.833 1.077 -0.688) 1.525 2.124 ( 2.576 1.977 2.378) 4.025 2.165 ( 1.039 -0.696 -0.700) 1.434 2.185 ( -0.161 -2.850 1.353) 3.159 2.236 ( 0.715 -1.856 -2.428) 3.139 2.337 ( 0.911 0.785 2.681) 2.938 2.352 ( -1.539 2.463 1.089) 3.102 2.384 ( 0.660 0.964 1.227) 1.694 2.416 ( 2.066 3.106 -0.765) 3.808 2.495 ( 0.144 -4.213 2.612) 4.959 2.528 ( 0.374 -3.228 -0.738) 3.333 2.588 ( 0.653 -1.144 2.024) 2.414 2.637 ( 1.294 -2.630 -2.463) 3.829 2.686 ( -0.962 1.495 5.067) 5.370 2.792 ( -1.851 0.810 -3.583) 4.114 2.821 ( -2.259 -0.276 2.133) 3.119 2.869 ( -1.426 -1.195 -1.591) 2.448 2.925 ( -1.944 -1.031 -0.466) 2.249 2.942 ( -1.089 -0.632 -1.792) 2.191 3.041 ( -1.359 -0.595 -0.314) 1.516 3.070 ( -0.715 -1.957 -1.881) 2.807 3.180 ( -0.344 -0.902 1.768) 2.015 3.198 ( 0.084 0.220 0.281) 0.367 3.230 ( -0.146 -2.011 4.034) 4.510 3.315 ( -1.475 1.791 0.989) 2.522 3.319 ( -1.211 1.108 0.611) 1.751 3.331 ( -1.955 -6.914 -3.258) 7.889 3.668 ( 0.566 1.054 1.562) 1.968 3.702 ( 0.216 0.038 -1.717) 1.731 3.791 ( 0.877 0.785 -0.722) 1.381 3.799 ( 0.744 0.807 -1.202) 1.628 3.847 ( -0.397 1.283 0.466) 1.422 3.856 ( -1.347 2.975 -0.376) 3.287 3.903 ( 0.992 -0.222 1.549) 1.853 3.972 ( 0.554 -2.033 -4.790) 5.233 5.697 ( 0.670 -0.314 -0.082) 0.744 5.700 ( 0.745 -0.417 -0.335) 0.918 5.752 ( -0.182 -0.258 0.388) 0.500 5.757 ( 0.082 -0.407 -0.151) 0.442 5.842 ( 0.293 1.104 0.304) 1.182 5.846 ( 0.464 1.011 -0.027) 1.112 5.871 ( -0.219 0.346 0.930) 1.016 5.893 ( -0.592 0.314 -0.989) 1.195 7.551 ( -0.348 -0.373 1.000) 1.123 7.562 ( 0.200 -0.061 -0.251) 0.327 7.565 ( -0.153 0.104 -0.473) 0.508 7.577 ( -0.204 -0.514 -0.960) 1.108 7.605 ( 0.503 -0.806 0.566) 1.106 7.618 ( 0.617 -1.506 -0.432) 1.684 7.673 ( -0.639 -1.448 0.887) 1.814 7.696 ( -0.511 -1.630 -0.996) 1.977 7.741 ( 0.369 1.740 -0.046) 1.779 7.744 ( 0.616 1.641 -0.246) 1.770 7.791 ( -0.694 0.939 0.771) 1.399 7.809 ( -0.613 0.477 -0.968) 1.241 12.211 ( 0.042 0.044 0.180) 0.190 12.216 ( 0.036 0.004 -0.191) 0.195 12.221 ( 0.087 -0.188 0.131) 0.245 12.223 ( 0.027 -0.161 -0.080) 0.182 15.592 ( 0.010 0.895 -0.690) 1.130 15.605 ( 0.268 0.649 -1.273) 1.454 15.720 ( -3.640 -0.170 -0.364) 3.662 15.741 ( -4.295 -0.356 -1.909) 4.714 15.958 ( 0.746 1.191 2.084) 2.513 15.990 ( -0.024 1.662 -1.078) 1.981 16.067 ( -0.635 0.141 1.749) 1.866 16.084 ( -1.156 -0.872 0.181) 1.459 16.376 ( 1.785 -0.190 2.195) 2.836 16.414 ( 2.033 -1.593 -0.476) 2.626 16.496 ( 0.422 0.836 2.165) 2.359 16.552 ( 0.289 -0.678 -2.315) 2.429 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.629 9.453 -1.489) 9.590 0.576 ( -0.437 8.842 -2.565) 9.217 0.969 ( 3.993 0.028 4.359) 5.911 1.000 ( 0.491 -5.146 1.139) 5.294 1.079 ( 3.341 2.921 6.372) 7.765 1.148 ( 3.441 -0.996 2.987) 4.664 1.220 ( 1.382 0.796 4.661) 4.927 1.327 ( -0.839 1.915 -3.831) 4.365 1.365 ( 2.716 2.206 -0.694) 3.567 1.407 ( 0.460 -0.477 -0.247) 0.708 1.417 ( 1.314 -2.837 -2.868) 4.243 1.517 ( -4.312 -4.103 -1.261) 6.084 1.570 ( 0.915 -0.586 -0.888) 1.403 1.592 ( 0.064 -5.404 1.180) 5.531 1.612 ( -1.531 -2.262 -1.203) 2.984 1.628 ( 0.749 0.405 0.391) 0.937 1.661 ( -0.748 -1.039 3.106) 3.360 1.701 ( -3.338 -0.198 -2.039) 3.917 1.769 ( 1.018 -4.132 -1.857) 4.643 1.770 ( -0.612 -2.967 -3.643) 4.738 1.911 ( 1.923 4.733 4.833) 7.033 1.929 ( -0.065 3.580 1.948) 4.076 1.948 ( 3.897 0.573 2.185) 4.504 2.009 ( -0.941 2.222 -0.414) 2.448 2.081 ( 2.548 1.938 0.676) 3.272 2.101 ( 5.835 -0.559 -0.843) 5.922 2.147 ( -2.164 -0.461 2.349) 3.227 2.172 ( 2.383 0.224 -0.074) 2.395 2.207 ( 1.786 -2.937 0.296) 3.450 2.256 ( -2.091 -1.687 -1.805) 3.237 2.270 ( -3.648 -0.482 1.784) 4.089 2.282 ( -3.709 -3.119 0.089) 4.847 2.447 ( 2.050 0.643 1.459) 2.597 2.466 ( 1.038 1.807 0.763) 2.219 2.530 ( 4.354 2.496 2.209) 5.483 2.578 ( 3.696 2.393 -1.844) 4.774 2.607 ( -0.610 2.519 2.032) 3.293 2.643 ( 0.343 1.188 -0.583) 1.368 2.673 ( -0.605 4.699 1.520) 4.976 2.724 ( -3.941 5.516 -1.155) 6.877 2.768 ( -0.584 0.709 2.515) 2.677 2.831 ( -3.009 -0.346 -1.124) 3.231 2.860 ( -2.065 0.295 -2.210) 3.039 2.883 ( -3.130 -0.608 -2.711) 4.185 3.044 ( 1.038 -1.722 0.372) 2.044 3.064 ( -0.457 -2.501 -0.045) 2.543 3.197 ( 2.195 -4.010 -0.122) 4.573 3.211 ( 0.892 -0.614 -0.197) 1.101 3.229 ( -0.104 1.226 0.797) 1.466 3.269 ( -3.080 -1.595 -2.267) 4.143 3.290 ( -0.573 0.308 0.789) 1.023 3.297 ( -1.038 -0.708 -0.390) 1.315 3.697 ( 2.079 -0.308 0.688) 2.211 3.714 ( 0.901 -0.974 -0.905) 1.606 3.769 ( -2.105 -1.670 -0.043) 2.687 3.772 ( -2.460 -0.407 -0.367) 2.520 3.858 ( 1.239 2.247 0.181) 2.573 3.868 ( 0.915 1.634 -0.626) 1.974 3.923 ( 1.185 -0.495 0.872) 1.552 3.959 ( -1.583 -2.175 -2.281) 3.527 5.715 ( 0.887 -0.332 0.269) 0.985 5.721 ( 0.797 -0.526 -0.265) 0.991 5.745 ( -0.316 -0.650 0.360) 0.808 5.752 ( -0.582 -0.859 -0.358) 1.098 5.851 ( 0.514 0.924 0.447) 1.148 5.858 ( 0.391 0.764 -0.070) 0.861 5.865 ( -0.100 0.570 0.486) 0.756 5.878 ( -0.763 0.408 -0.528) 1.014 7.551 ( 0.449 0.149 0.699) 0.844 7.560 ( -0.285 0.026 -0.113) 0.308 7.574 ( 0.778 -0.455 0.027) 0.902 7.587 ( 0.816 -0.740 -0.979) 1.474 7.602 ( -0.702 -0.471 0.760) 1.137 7.615 ( -0.797 -0.635 -0.352) 1.078 7.668 ( 0.241 -1.412 0.086) 1.435 7.679 ( -0.777 -1.582 -0.811) 1.940 7.754 ( 0.794 1.569 0.278) 1.781 7.763 ( 1.085 1.246 -0.524) 1.733 7.773 ( -0.822 1.202 0.581) 1.568 7.789 ( -1.142 0.855 -0.914) 1.694 12.214 ( 0.182 0.035 0.090) 0.206 12.217 ( -0.012 0.016 -0.128) 0.130 12.222 ( 0.022 -0.184 0.103) 0.212 12.223 ( -0.063 -0.155 0.009) 0.168 15.597 ( 0.522 0.607 -1.398) 1.611 15.607 ( -0.046 0.442 -1.839) 1.891 15.653 ( -1.947 -0.310 -1.682) 2.591 15.660 ( -2.524 -0.361 -1.998) 3.240 15.973 ( 0.664 1.900 1.027) 2.259 15.985 ( -0.419 2.138 -0.160) 2.184 16.056 ( -0.200 -0.809 1.456) 1.677 16.062 ( -0.715 -0.998 0.962) 1.560 16.411 ( 1.408 1.348 0.989) 2.186 16.432 ( -0.344 1.438 -0.865) 1.713 16.523 ( 1.689 -2.191 2.429) 3.682 16.550 ( -0.658 -2.211 -0.028) 2.307 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 5.143 1.563) 5.375 0.659 ( 0.000 2.637 -0.852) 2.771 0.831 ( 0.000 1.756 2.157) 2.781 0.911 ( 0.000 -5.339 -3.985) 6.662 1.041 ( 0.000 3.759 5.839) 6.944 1.082 ( 0.000 1.922 3.646) 4.122 1.171 ( 0.000 0.308 1.562) 1.592 1.183 ( 0.000 -2.690 -0.338) 2.711 1.251 ( 0.000 2.017 -3.291) 3.860 1.313 ( 0.000 2.305 -6.949) 7.321 1.449 ( 0.000 -7.749 1.951) 7.990 1.461 ( 0.000 -6.660 0.068) 6.660 1.620 ( 0.000 2.700 3.048) 4.072 1.620 ( 0.000 4.262 2.180) 4.788 1.626 ( 0.000 -0.252 4.063) 4.071 1.663 ( 0.000 6.966 10.783) 12.837 1.684 ( 0.000 2.734 1.006) 2.913 1.761 ( 0.000 1.797 -2.628) 3.184 1.763 ( 0.000 3.647 -2.398) 4.365 1.885 ( 0.000 -4.607 -1.116) 4.741 1.919 ( 0.000 0.970 1.864) 2.102 1.945 ( 0.000 -0.800 -0.068) 0.803 1.996 ( 0.000 1.857 -5.973) 6.255 2.030 ( 0.000 1.070 -2.839) 3.034 2.067 ( 0.000 2.268 0.051) 2.269 2.073 ( 0.000 3.164 0.323) 3.180 2.107 ( 0.000 -1.434 1.129) 1.825 2.121 ( 0.000 -1.151 -0.550) 1.276 2.178 ( 0.000 2.923 4.472) 5.343 2.237 ( 0.000 -1.047 2.130) 2.373 2.340 ( 0.000 0.733 -0.850) 1.122 2.376 ( 0.000 -0.710 2.743) 2.833 2.381 ( 0.000 -5.085 -1.446) 5.287 2.412 ( 0.000 3.202 1.181) 3.413 2.426 ( 0.000 -1.608 -0.911) 1.848 2.470 ( 0.000 0.788 -4.368) 4.439 2.539 ( 0.000 -2.776 -1.076) 2.977 2.550 ( 0.000 -2.091 -1.627) 2.649 2.639 ( 0.000 -0.781 4.890) 4.952 2.710 ( 0.000 -6.495 -1.091) 6.586 2.890 ( 0.000 1.234 1.136) 1.677 2.906 ( 0.000 -0.568 -0.397) 0.693 2.926 ( 0.000 3.512 0.564) 3.557 2.951 ( 0.000 3.275 -1.907) 3.790 3.070 ( 0.000 -0.240 -0.224) 0.328 3.082 ( 0.000 -0.176 -1.648) 1.658 3.108 ( 0.000 -5.122 4.547) 6.849 3.154 ( 0.000 -9.368 1.556) 9.497 3.213 ( 0.000 0.968 0.556) 1.116 3.220 ( 0.000 0.247 -0.064) 0.255 3.357 ( 0.000 1.018 1.214) 1.584 3.363 ( 0.000 0.501 0.898) 1.028 3.700 ( 0.000 1.569 -0.639) 1.694 3.711 ( 0.000 0.367 -1.932) 1.966 3.802 ( 0.000 1.489 0.182) 1.500 3.813 ( 0.000 0.610 -0.647) 0.889 3.867 ( 0.000 0.415 2.372) 2.408 3.880 ( 0.000 -0.786 0.927) 1.216 3.921 ( 0.000 2.148 -2.753) 3.492 3.954 ( 0.000 -1.016 -5.680) 5.770 5.687 ( 0.000 -0.046 -0.342) 0.345 5.688 ( 0.000 -0.149 -0.441) 0.465 5.751 ( 0.000 -0.023 0.294) 0.295 5.752 ( 0.000 -0.159 0.173) 0.235 5.859 ( 0.000 1.071 0.659) 1.258 5.870 ( 0.000 1.604 -0.222) 1.619 5.873 ( 0.000 -0.238 1.072) 1.099 5.896 ( 0.000 -0.880 -0.848) 1.222 7.536 ( 0.000 -0.559 0.193) 0.591 7.545 ( 0.000 -1.533 -0.182) 1.544 7.557 ( 0.000 0.021 -0.772) 0.772 7.564 ( 0.000 -0.859 -1.012) 1.328 7.612 ( 0.000 1.911 0.444) 1.962 7.622 ( 0.000 2.067 -0.428) 2.110 7.650 ( 0.000 -2.091 0.669) 2.196 7.664 ( 0.000 -2.322 -0.560) 2.388 7.763 ( 0.000 0.837 0.014) 0.837 7.764 ( 0.000 0.817 0.003) 0.817 7.813 ( 0.000 0.521 0.082) 0.527 7.818 ( 0.000 -0.014 -0.327) 0.327 12.212 ( 0.000 0.108 0.165) 0.197 12.215 ( 0.000 -0.142 0.175) 0.226 12.217 ( 0.000 0.029 -0.183) 0.185 12.219 ( 0.000 -0.194 -0.156) 0.249 15.615 ( 0.000 0.955 -0.311) 1.004 15.619 ( 0.000 0.687 -0.573) 0.895 15.767 ( 0.000 0.202 -0.049) 0.208 15.783 ( 0.000 -1.306 -1.379) 1.899 15.992 ( 0.000 3.867 1.947) 4.329 16.021 ( 0.000 2.220 -0.707) 2.329 16.066 ( 0.000 -3.089 0.677) 3.163 16.067 ( 0.000 -1.883 0.791) 2.043 16.331 ( 0.000 -0.491 1.795) 1.861 16.337 ( 0.000 -1.326 1.654) 2.119 16.531 ( 0.000 1.583 -0.652) 1.712 16.550 ( 0.000 -0.457 -2.238) 2.284 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 3.248 4.213 0.811) 5.381 0.671 ( 1.598 3.020 -0.592) 3.467 0.862 ( 2.360 0.028 2.041) 3.120 0.935 ( 1.256 -5.696 -3.821) 6.974 1.066 ( 2.546 5.619 6.386) 8.879 1.099 ( 2.560 3.783 4.183) 6.194 1.217 ( 3.823 1.716 -0.671) 4.244 1.227 ( 0.801 4.143 -0.609) 4.264 1.297 ( 5.095 -5.044 -0.561) 7.192 1.366 ( 4.219 3.498 -6.102) 8.203 1.398 ( -2.010 -9.558 2.617) 10.112 1.474 ( 0.281 -5.761 -1.296) 5.912 1.536 ( -5.438 0.732 5.349) 7.663 1.563 ( -1.661 -2.303 0.981) 3.004 1.622 ( -2.124 3.478 0.345) 4.090 1.656 ( -2.965 -0.972 -1.782) 3.593 1.725 ( -1.385 2.771 0.491) 3.137 1.754 ( -1.420 0.905 -1.474) 2.238 1.787 ( 1.608 2.397 2.253) 3.661 1.829 ( -2.369 -0.550 0.316) 2.452 1.887 ( -0.336 3.462 1.940) 3.983 1.936 ( 0.526 -0.352 1.568) 1.691 2.019 ( -0.562 2.147 1.922) 2.936 2.037 ( 0.485 2.867 -0.740) 3.000 2.045 ( 0.999 1.665 -3.108) 3.665 2.086 ( 0.515 2.155 -2.031) 3.006 2.124 ( 0.950 -2.316 1.667) 3.007 2.148 ( 0.823 -0.805 1.239) 1.691 2.188 ( 0.673 2.421 1.112) 2.748 2.222 ( -1.760 -0.167 -0.691) 1.898 2.311 ( -3.860 -2.883 1.004) 4.921 2.320 ( -1.912 -3.270 1.012) 3.921 2.410 ( 1.667 -0.210 1.143) 2.032 2.430 ( 2.526 -2.749 1.629) 4.073 2.466 ( 4.641 3.915 -0.098) 6.073 2.526 ( 4.037 0.073 -2.683) 4.848 2.581 ( 4.483 0.389 0.445) 4.522 2.606 ( 3.252 0.794 -1.542) 3.686 2.678 ( 2.663 -1.314 3.049) 4.256 2.724 ( 1.899 -5.083 -0.846) 5.491 2.855 ( -2.162 1.495 0.937) 2.791 2.872 ( -1.899 0.095 -1.015) 2.155 2.922 ( -2.115 3.114 2.523) 4.532 2.970 ( -3.341 2.723 -1.214) 4.477 3.022 ( 0.350 -2.258 0.474) 2.334 3.041 ( -1.240 -2.540 -0.182) 2.833 3.105 ( -0.948 -1.759 0.131) 2.002 3.159 ( 0.217 -5.578 -2.340) 6.053 3.236 ( 1.026 0.628 0.444) 1.282 3.244 ( 1.454 -0.737 -0.007) 1.630 3.336 ( -1.757 0.745 0.999) 2.154 3.340 ( -1.871 0.450 0.703) 2.049 3.697 ( -0.333 1.799 0.209) 1.842 3.712 ( -0.127 0.481 -1.439) 1.523 3.792 ( -1.513 0.314 0.322) 1.578 3.810 ( -0.926 -0.674 -1.052) 1.555 3.872 ( 0.823 1.286 1.046) 1.850 3.892 ( 0.629 -0.864 0.545) 1.200 3.902 ( -0.972 1.947 -1.613) 2.709 3.934 ( -1.111 -1.743 -3.410) 3.987 5.692 ( 0.531 -0.138 -0.218) 0.590 5.693 ( 0.520 -0.229 -0.303) 0.644 5.748 ( -0.306 -0.074 0.298) 0.434 5.750 ( -0.237 -0.285 0.098) 0.384 5.862 ( 0.237 0.942 0.498) 1.091 5.869 ( -0.053 1.170 -0.032) 1.171 5.874 ( 0.031 0.033 0.766) 0.767 5.891 ( -0.431 -0.668 -0.590) 0.990 7.544 ( 0.583 -0.115 0.351) 0.690 7.554 ( 0.613 -1.176 -0.218) 1.344 7.561 ( 0.269 -0.006 -0.528) 0.592 7.565 ( 0.066 -0.376 -0.647) 0.751 7.611 ( -0.118 1.151 0.366) 1.213 7.621 ( -0.060 1.653 -0.488) 1.725 7.641 ( -0.549 -1.899 0.679) 2.090 7.659 ( -0.492 -2.270 -0.804) 2.459 7.767 ( 0.384 0.885 0.007) 0.965 7.768 ( 0.440 0.759 -0.112) 0.885 7.807 ( -0.516 0.720 0.136) 0.896 7.814 ( -0.397 -0.054 -0.598) 0.720 12.213 ( 0.063 0.133 0.168) 0.223 12.216 ( 0.058 -0.122 0.087) 0.161 12.218 ( 0.068 -0.001 -0.113) 0.131 12.220 ( 0.047 -0.181 -0.142) 0.234 15.610 ( -0.277 0.874 -0.444) 1.019 15.617 ( -0.225 0.316 -0.655) 0.761 15.718 ( -3.588 0.235 -1.376) 3.850 15.730 ( -3.953 -0.833 -2.133) 4.569 15.998 ( 0.476 3.032 1.959) 3.641 16.024 ( 0.114 1.743 -0.498) 1.817 16.054 ( -0.781 -1.781 0.995) 2.184 16.059 ( -0.639 -1.698 0.598) 1.910 16.371 ( 3.032 -0.051 2.077) 3.676 16.382 ( 3.369 -1.342 1.526) 3.935 16.517 ( -1.100 1.260 -0.131) 1.677 16.538 ( -1.034 -0.945 -1.718) 2.217 ======================= Grid point 62 (27/27) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 3.420 7.268 -0.379) 8.041 0.744 ( 3.468 8.103 -1.260) 8.904 0.898 ( 0.611 -4.645 1.787) 5.015 0.929 ( -1.772 -4.757 -0.864) 5.149 1.151 ( 4.799 3.729 4.232) 7.406 1.176 ( 3.295 6.476 2.868) 7.811 1.264 ( 3.067 -6.253 -0.461) 6.980 1.285 ( 0.908 2.787 0.430) 2.963 1.339 ( -3.190 -3.563 3.423) 5.882 1.406 ( -1.615 -1.691 1.662) 2.869 1.412 ( 0.885 -5.186 4.208) 6.737 1.421 ( -1.521 -1.670 2.044) 3.047 1.494 ( 3.350 3.583 -6.004) 7.753 1.567 ( -3.780 -0.114 -3.021) 4.840 1.595 ( 0.806 -1.187 -1.569) 2.127 1.597 ( 1.514 -3.466 -4.096) 5.575 1.679 ( -1.090 1.544 0.427) 1.938 1.695 ( -1.838 -0.283 -0.257) 1.877 1.741 ( -2.421 0.225 -1.631) 2.928 1.757 ( -4.209 -0.772 -3.095) 5.281 1.952 ( 1.025 1.717 1.232) 2.349 1.955 ( 0.923 1.906 1.097) 2.385 2.003 ( -0.104 0.787 2.950) 3.055 2.010 ( -1.169 -0.559 0.815) 1.531 2.094 ( 3.382 0.962 0.903) 3.630 2.129 ( 0.231 -1.578 2.111) 2.646 2.140 ( -0.325 1.176 1.523) 1.952 2.151 ( 2.886 1.073 -0.830) 3.189 2.185 ( -2.134 -1.840 0.659) 2.894 2.210 ( 0.601 -2.157 -1.583) 2.742 2.225 ( -2.258 -1.212 -0.890) 2.713 2.248 ( -3.711 -2.003 -1.714) 4.552 2.478 ( 4.087 3.466 5.974) 8.025 2.541 ( 0.197 4.223 3.538) 5.512 2.545 ( 5.387 -1.828 4.878) 7.494 2.600 ( 1.364 -1.137 1.336) 2.222 2.666 ( 2.794 3.543 1.228) 4.676 2.684 ( 3.754 2.224 -0.760) 4.429 2.728 ( 1.444 1.112 0.518) 1.895 2.756 ( -0.380 -1.729 -0.022) 1.770 2.818 ( -0.341 3.208 0.610) 3.283 2.839 ( -0.934 2.787 -1.945) 3.525 2.866 ( -1.564 -0.620 -0.245) 1.700 2.881 ( -3.319 0.032 -1.371) 3.591 3.026 ( 0.329 -0.647 -0.368) 0.814 3.049 ( -0.714 2.345 -3.451) 4.233 3.087 ( 1.241 -5.320 -1.812) 5.755 3.144 ( -2.062 -5.704 -4.790) 7.728 3.258 ( 1.066 1.160 0.569) 1.675 3.265 ( 0.692 0.466 -0.067) 0.837 3.295 ( -1.650 0.142 0.626) 1.770 3.298 ( -1.677 0.099 0.406) 1.728 3.697 ( 0.840 0.509 0.317) 1.032 3.706 ( -0.028 0.117 -0.521) 0.535 3.737 ( -2.449 -1.012 0.291) 2.666 3.755 ( -3.456 -1.807 -1.405) 4.145 3.894 ( 0.614 1.512 0.157) 1.640 3.896 ( 0.695 1.287 0.041) 1.463 3.913 ( 0.642 -0.607 0.420) 0.979 3.923 ( -0.260 -1.557 -0.476) 1.649 5.710 ( 1.040 -0.116 0.020) 1.047 5.712 ( 1.102 -0.326 -0.180) 1.163 5.735 ( -0.901 -0.256 0.214) 0.961 5.738 ( -0.918 -0.565 -0.076) 1.080 5.869 ( 0.297 0.781 0.308) 0.891 5.871 ( 0.178 0.510 0.217) 0.582 5.874 ( 0.005 0.301 0.370) 0.477 5.881 ( -0.453 -0.181 -0.140) 0.507 7.556 ( 0.438 0.336 0.341) 0.649 7.560 ( -0.014 -0.002 -0.091) 0.092 7.566 ( 0.242 -0.384 -0.130) 0.472 7.569 ( 0.169 -0.893 -0.239) 0.939 7.608 ( 0.024 1.089 0.226) 1.113 7.616 ( -0.468 0.930 -0.367) 1.104 7.637 ( 0.177 -1.856 0.111) 1.868 7.645 ( -0.597 -1.966 -0.568) 2.132 7.780 ( 0.707 0.942 -0.068) 1.180 7.783 ( 0.825 0.603 -0.311) 1.068 7.794 ( -0.597 0.900 -0.010) 1.081 7.801 ( -0.774 0.203 -0.647) 1.029 12.215 ( 0.141 0.100 0.088) 0.194 12.217 ( 0.028 0.012 -0.070) 0.077 12.218 ( 0.013 -0.123 0.073) 0.143 12.220 ( -0.065 -0.154 -0.047) 0.174 15.610 ( 0.489 0.656 -1.352) 1.581 15.615 ( 0.332 0.244 -1.402) 1.462 15.647 ( -2.460 -0.118 -2.226) 3.320 15.652 ( -2.678 -0.494 -2.281) 3.552 16.011 ( 0.688 2.015 1.298) 2.493 16.023 ( -0.256 1.578 0.114) 1.603 16.041 ( -0.302 -0.924 0.934) 1.349 16.045 ( -0.533 -0.906 0.559) 1.191 16.434 ( 2.432 1.058 1.571) 3.083 16.449 ( 2.164 -0.135 0.517) 2.229 16.490 ( -1.046 -0.461 1.241) 1.687 16.508 ( -1.623 -1.944 -0.154) 2.537 =================== 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 3/12000 10.0 17.142 14.399 11.566 0.000 0.000 -0.000 3/12000 20.0 4.528 5.452 3.466 0.000 0.000 -0.000 3/12000 30.0 2.287 2.904 1.797 0.000 0.000 -0.000 3/12000 40.0 1.503 1.919 1.187 0.000 0.000 -0.000 3/12000 50.0 1.121 1.429 0.886 0.000 0.000 -0.000 3/12000 60.0 0.897 1.141 0.709 0.000 0.000 -0.000 3/12000 70.0 0.750 0.952 0.593 0.000 0.000 -0.000 3/12000 80.0 0.646 0.818 0.510 0.000 0.000 -0.000 3/12000 90.0 0.568 0.719 0.448 0.000 0.000 -0.000 3/12000 100.0 0.507 0.641 0.401 0.000 0.000 -0.000 3/12000 110.0 0.459 0.580 0.363 0.000 0.000 -0.000 3/12000 120.0 0.420 0.530 0.332 0.000 0.000 -0.000 3/12000 130.0 0.387 0.488 0.307 0.000 0.000 -0.000 3/12000 140.0 0.360 0.452 0.285 0.000 0.000 -0.000 3/12000 150.0 0.336 0.422 0.267 0.000 0.000 -0.000 3/12000 160.0 0.316 0.395 0.251 0.000 0.000 -0.000 3/12000 170.0 0.298 0.372 0.238 0.000 0.000 -0.000 3/12000 180.0 0.283 0.352 0.226 0.000 0.000 -0.000 3/12000 190.0 0.269 0.334 0.215 0.000 0.000 -0.000 3/12000 200.0 0.256 0.317 0.205 0.000 0.000 -0.000 3/12000 210.0 0.245 0.303 0.196 0.000 0.000 -0.000 3/12000 220.0 0.235 0.289 0.189 0.000 0.000 -0.000 3/12000 230.0 0.225 0.277 0.181 0.000 0.000 -0.000 3/12000 240.0 0.217 0.266 0.175 0.000 0.000 -0.000 3/12000 250.0 0.209 0.256 0.168 0.000 0.000 -0.000 3/12000 260.0 0.202 0.246 0.163 0.000 0.000 -0.000 3/12000 270.0 0.195 0.237 0.157 0.000 0.000 -0.000 3/12000 280.0 0.188 0.229 0.152 0.000 0.000 -0.000 3/12000 290.0 0.182 0.221 0.148 0.000 0.000 -0.000 3/12000 300.0 0.177 0.214 0.143 0.000 0.000 -0.000 3/12000 310.0 0.172 0.208 0.139 0.000 0.000 -0.000 3/12000 320.0 0.167 0.201 0.136 0.000 0.000 -0.000 3/12000 330.0 0.162 0.195 0.132 0.000 0.000 -0.000 3/12000 340.0 0.158 0.190 0.128 0.000 0.000 -0.000 3/12000 350.0 0.154 0.185 0.125 0.000 0.000 -0.000 3/12000 360.0 0.150 0.180 0.122 0.000 0.000 -0.000 3/12000 370.0 0.146 0.175 0.119 0.000 0.000 -0.000 3/12000 380.0 0.142 0.170 0.116 0.000 0.000 -0.000 3/12000 390.0 0.139 0.166 0.114 0.000 0.000 -0.000 3/12000 400.0 0.136 0.162 0.111 0.000 0.000 -0.000 3/12000 410.0 0.133 0.158 0.109 0.000 0.000 -0.000 3/12000 420.0 0.130 0.155 0.106 0.000 0.000 -0.000 3/12000 430.0 0.127 0.151 0.104 0.000 0.000 -0.000 3/12000 440.0 0.124 0.148 0.102 0.000 0.000 -0.000 3/12000 450.0 0.122 0.145 0.100 0.000 0.000 -0.000 3/12000 460.0 0.119 0.142 0.098 0.000 0.000 -0.000 3/12000 470.0 0.117 0.139 0.096 0.000 0.000 -0.000 3/12000 480.0 0.115 0.136 0.094 0.000 0.000 -0.000 3/12000 490.0 0.112 0.133 0.092 0.000 0.000 -0.000 3/12000 500.0 0.110 0.131 0.091 0.000 0.000 -0.000 3/12000 510.0 0.108 0.128 0.089 0.000 0.000 -0.000 3/12000 520.0 0.106 0.126 0.087 0.000 0.000 -0.000 3/12000 530.0 0.104 0.123 0.086 0.000 0.000 -0.000 3/12000 540.0 0.103 0.121 0.084 0.000 0.000 -0.000 3/12000 550.0 0.101 0.119 0.083 0.000 0.000 -0.000 3/12000 560.0 0.099 0.117 0.082 0.000 0.000 -0.000 3/12000 570.0 0.097 0.115 0.080 0.000 0.000 -0.000 3/12000 580.0 0.096 0.113 0.079 0.000 0.000 -0.000 3/12000 590.0 0.094 0.111 0.078 0.000 0.000 -0.000 3/12000 600.0 0.093 0.109 0.077 0.000 0.000 -0.000 3/12000 610.0 0.091 0.107 0.075 0.000 0.000 -0.000 3/12000 620.0 0.090 0.106 0.074 0.000 0.000 -0.000 3/12000 630.0 0.089 0.104 0.073 0.000 0.000 -0.000 3/12000 640.0 0.087 0.103 0.072 0.000 0.000 -0.000 3/12000 650.0 0.086 0.101 0.071 0.000 0.000 -0.000 3/12000 660.0 0.085 0.099 0.070 0.000 0.000 -0.000 3/12000 670.0 0.084 0.098 0.069 0.000 0.000 -0.000 3/12000 680.0 0.082 0.097 0.068 0.000 0.000 -0.000 3/12000 690.0 0.081 0.095 0.067 0.000 0.000 -0.000 3/12000 700.0 0.080 0.094 0.066 0.000 0.000 -0.000 3/12000 710.0 0.079 0.093 0.065 0.000 0.000 -0.000 3/12000 720.0 0.078 0.091 0.065 0.000 0.000 -0.000 3/12000 730.0 0.077 0.090 0.064 0.000 0.000 -0.000 3/12000 740.0 0.076 0.089 0.063 0.000 0.000 -0.000 3/12000 750.0 0.075 0.088 0.062 0.000 0.000 -0.000 3/12000 760.0 0.074 0.087 0.061 0.000 0.000 -0.000 3/12000 770.0 0.073 0.086 0.061 0.000 0.000 -0.000 3/12000 780.0 0.072 0.084 0.060 0.000 0.000 -0.000 3/12000 790.0 0.071 0.083 0.059 0.000 0.000 -0.000 3/12000 800.0 0.070 0.082 0.058 0.000 0.000 -0.000 3/12000 810.0 0.070 0.081 0.058 0.000 0.000 -0.000 3/12000 820.0 0.069 0.080 0.057 0.000 0.000 -0.000 3/12000 830.0 0.068 0.079 0.056 0.000 0.000 -0.000 3/12000 840.0 0.067 0.078 0.056 0.000 0.000 -0.000 3/12000 850.0 0.066 0.078 0.055 0.000 0.000 -0.000 3/12000 860.0 0.066 0.077 0.054 0.000 0.000 -0.000 3/12000 870.0 0.065 0.076 0.054 0.000 0.000 -0.000 3/12000 880.0 0.064 0.075 0.053 0.000 0.000 -0.000 3/12000 890.0 0.064 0.074 0.053 0.000 0.000 -0.000 3/12000 900.0 0.063 0.073 0.052 0.000 0.000 -0.000 3/12000 910.0 0.062 0.073 0.052 0.000 0.000 -0.000 3/12000 920.0 0.062 0.072 0.051 0.000 0.000 -0.000 3/12000 930.0 0.061 0.071 0.051 0.000 0.000 -0.000 3/12000 940.0 0.060 0.070 0.050 0.000 0.000 -0.000 3/12000 950.0 0.060 0.070 0.050 0.000 0.000 -0.000 3/12000 960.0 0.059 0.069 0.049 0.000 0.000 -0.000 3/12000 970.0 0.058 0.068 0.049 0.000 0.000 -0.000 3/12000 980.0 0.058 0.067 0.048 0.000 0.000 -0.000 3/12000 990.0 0.057 0.067 0.048 0.000 0.000 -0.000 3/12000 1000.0 0.057 0.066 0.047 0.000 0.000 -0.000 3/12000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:33:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|