----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:08:03]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.201960573621944 0.000000000000000 0.000000000000000 b 0.000000000000000 7.420805289999999 0.000000000000000 c -0.712987178962297 0.000000000000000 14.832218645462325 Atomic positions (fractional): *1 Li 0.14069266241403 0.98638381456513 0.87781021920607 6.941 2 Li 0.85930733758597 0.48638381456513 0.62218978079393 6.941 3 Li 0.85930733758597 0.01361618543487 0.12218978079393 6.941 4 Li 0.14069266241403 0.51361618543487 0.37781021920607 6.941 *5 In 0.30490168557076 0.82732588892510 0.10145646053895 114.818 6 In 0.69509831442924 0.32732588892510 0.39854353946105 114.818 7 In 0.69509831442924 0.17267411107490 0.89854353946105 114.818 8 In 0.30490168557076 0.67267411107490 0.60145646053895 114.818 *9 I 0.31861039649156 0.67068560073767 0.93648788573057 126.904 10 I 0.68138960350844 0.17068560073766 0.56351211426943 126.904 11 I 0.68138960350844 0.32931439926234 0.06351211426943 126.904 12 I 0.31861039649156 0.82931439926233 0.43648788573057 126.904 *13 I 0.82310232774144 0.83584476075890 0.93821128649279 126.904 14 I 0.17689767225856 0.33584476075890 0.56178871350721 126.904 15 I 0.17689767225856 0.16415523924110 0.06178871350721 126.904 16 I 0.82310232774144 0.66415523924110 0.43821128649279 126.904 *17 I 0.05456221812500 0.67191970688005 0.19138167638313 126.904 18 I 0.94543778187500 0.17191970688005 0.30861832361687 126.904 19 I 0.94543778187500 0.32808029311995 0.80861832361687 126.904 20 I 0.05456221812500 0.82808029311995 0.69138167638313 126.904 *21 I 0.58815889539407 0.82591192714832 0.20275788746359 126.904 22 I 0.41184110460593 0.32591192714832 0.29724211253641 126.904 23 I 0.41184110460593 0.17408807285168 0.79724211253641 126.904 24 I 0.58815889539407 0.67408807285168 0.70275788746359 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.201960573621944 0.000000000000000 0.000000000000000 b 0.000000000000000 7.420805289999999 0.000000000000000 c -0.712987178962297 0.000000000000000 14.832218645462325 Atomic positions (fractional): *1 Li 0.14069266241403 0.98638381456513 0.87781021920607 6.941 > 1 2 Li 0.85930733758597 0.48638381456513 0.62218978079393 6.941 > 2 3 Li 0.85930733758597 0.01361618543487 0.12218978079393 6.941 > 3 4 Li 0.14069266241403 0.51361618543487 0.37781021920607 6.941 > 4 *5 In 0.30490168557076 0.82732588892510 0.10145646053895 114.818 > 5 6 In 0.69509831442924 0.32732588892510 0.39854353946105 114.818 > 6 7 In 0.69509831442924 0.17267411107490 0.89854353946105 114.818 > 7 8 In 0.30490168557076 0.67267411107490 0.60145646053895 114.818 > 8 *9 I 0.31861039649156 0.67068560073767 0.93648788573057 126.904 > 9 10 I 0.68138960350844 0.17068560073767 0.56351211426943 126.904 > 10 11 I 0.68138960350844 0.32931439926234 0.06351211426943 126.904 > 11 12 I 0.31861039649156 0.82931439926233 0.43648788573057 126.904 > 12 *13 I 0.82310232774144 0.83584476075890 0.93821128649279 126.904 > 13 14 I 0.17689767225856 0.33584476075890 0.56178871350721 126.904 > 14 15 I 0.17689767225856 0.16415523924110 0.06178871350721 126.904 > 15 16 I 0.82310232774144 0.66415523924110 0.43821128649279 126.904 > 16 *17 I 0.05456221812500 0.67191970688005 0.19138167638313 126.904 > 17 18 I 0.94543778187500 0.17191970688005 0.30861832361687 126.904 > 18 19 I 0.94543778187500 0.32808029311995 0.80861832361687 126.904 > 19 20 I 0.05456221812500 0.82808029311995 0.69138167638313 126.904 > 20 *21 I 0.58815889539407 0.82591192714832 0.20275788746359 126.904 > 21 22 I 0.41184110460593 0.32591192714832 0.29724211253641 126.904 > 22 23 I 0.41184110460593 0.17408807285168 0.79724211253641 126.904 > 23 24 I 0.58815889539407 0.67408807285168 0.70275788746359 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.403921147243889 0.000000000000000 0.000000000000000 b 0.000000000000000 22.262415869999998 0.000000000000000 c -0.712987178962297 0.000000000000000 14.832218645462325 Atomic positions (fractional): *1 Li 0.07034633120701 0.32879460485504 0.87781021920607 6.941 > 1 2 Li 0.57034633120701 0.32879460485504 0.87781021920607 6.941 > 1 3 Li 0.07034633120701 0.66212793818838 0.87781021920607 6.941 > 1 4 Li 0.57034633120701 0.66212793818838 0.87781021920607 6.941 > 1 5 Li 0.07034633120701 0.99546127152171 0.87781021920607 6.941 > 1 6 Li 0.57034633120701 0.99546127152171 0.87781021920607 6.941 > 1 7 Li 0.42965366879299 0.16212793818838 0.62218978079393 6.941 > 2 8 Li 0.92965366879299 0.16212793818838 0.62218978079393 6.941 > 2 9 Li 0.42965366879299 0.49546127152171 0.62218978079393 6.941 > 2 10 Li 0.92965366879299 0.49546127152171 0.62218978079393 6.941 > 2 11 Li 0.42965366879299 0.82879460485504 0.62218978079393 6.941 > 2 12 Li 0.92965366879299 0.82879460485504 0.62218978079393 6.941 > 2 13 Li 0.42965366879299 0.00453872847829 0.12218978079393 6.941 > 3 14 Li 0.92965366879299 0.00453872847829 0.12218978079393 6.941 > 3 15 Li 0.42965366879299 0.33787206181162 0.12218978079393 6.941 > 3 16 Li 0.92965366879299 0.33787206181162 0.12218978079393 6.941 > 3 17 Li 0.42965366879299 0.67120539514496 0.12218978079393 6.941 > 3 18 Li 0.92965366879299 0.67120539514496 0.12218978079393 6.941 > 3 19 Li 0.07034633120701 0.17120539514496 0.37781021920607 6.941 > 4 20 Li 0.57034633120701 0.17120539514496 0.37781021920607 6.941 > 4 21 Li 0.07034633120701 0.50453872847829 0.37781021920607 6.941 > 4 22 Li 0.57034633120701 0.50453872847829 0.37781021920607 6.941 > 4 23 Li 0.07034633120701 0.83787206181162 0.37781021920607 6.941 > 4 24 Li 0.57034633120701 0.83787206181162 0.37781021920607 6.941 > 4 *25 In 0.15245084278538 0.27577529630837 0.10145646053895 114.818 > 5 26 In 0.65245084278538 0.27577529630837 0.10145646053895 114.818 > 5 27 In 0.15245084278538 0.60910862964170 0.10145646053895 114.818 > 5 28 In 0.65245084278538 0.60910862964170 0.10145646053895 114.818 > 5 29 In 0.15245084278538 0.94244196297503 0.10145646053895 114.818 > 5 30 In 0.65245084278538 0.94244196297503 0.10145646053895 114.818 > 5 31 In 0.34754915721462 0.10910862964170 0.39854353946105 114.818 > 6 32 In 0.84754915721462 0.10910862964170 0.39854353946105 114.818 > 6 33 In 0.34754915721462 0.44244196297503 0.39854353946105 114.818 > 6 34 In 0.84754915721462 0.44244196297503 0.39854353946105 114.818 > 6 35 In 0.34754915721462 0.77577529630837 0.39854353946105 114.818 > 6 36 In 0.84754915721462 0.77577529630837 0.39854353946105 114.818 > 6 37 In 0.34754915721462 0.05755803702497 0.89854353946105 114.818 > 7 38 In 0.84754915721462 0.05755803702497 0.89854353946105 114.818 > 7 39 In 0.34754915721462 0.39089137035830 0.89854353946105 114.818 > 7 40 In 0.84754915721462 0.39089137035830 0.89854353946105 114.818 > 7 41 In 0.34754915721462 0.72422470369163 0.89854353946105 114.818 > 7 42 In 0.84754915721462 0.72422470369163 0.89854353946105 114.818 > 7 43 In 0.15245084278538 0.22422470369163 0.60145646053895 114.818 > 8 44 In 0.65245084278538 0.22422470369163 0.60145646053895 114.818 > 8 45 In 0.15245084278538 0.55755803702497 0.60145646053895 114.818 > 8 46 In 0.65245084278538 0.55755803702497 0.60145646053895 114.818 > 8 47 In 0.15245084278538 0.89089137035830 0.60145646053895 114.818 > 8 48 In 0.65245084278538 0.89089137035830 0.60145646053895 114.818 > 8 *49 I 0.15930519824578 0.22356186691256 0.93648788573057 126.904 > 9 50 I 0.65930519824578 0.22356186691256 0.93648788573057 126.904 > 9 51 I 0.15930519824578 0.55689520024589 0.93648788573057 126.904 > 9 52 I 0.65930519824578 0.55689520024589 0.93648788573057 126.904 > 9 53 I 0.15930519824578 0.89022853357922 0.93648788573057 126.904 > 9 54 I 0.65930519824578 0.89022853357922 0.93648788573057 126.904 > 9 55 I 0.34069480175422 0.05689520024589 0.56351211426943 126.904 > 10 56 I 0.84069480175422 0.05689520024589 0.56351211426943 126.904 > 10 57 I 0.34069480175422 0.39022853357922 0.56351211426943 126.904 > 10 58 I 0.84069480175422 0.39022853357922 0.56351211426943 126.904 > 10 59 I 0.34069480175422 0.72356186691255 0.56351211426943 126.904 > 10 60 I 0.84069480175422 0.72356186691255 0.56351211426943 126.904 > 10 61 I 0.34069480175422 0.10977146642078 0.06351211426943 126.904 > 11 62 I 0.84069480175422 0.10977146642078 0.06351211426943 126.904 > 11 63 I 0.34069480175422 0.44310479975411 0.06351211426943 126.904 > 11 64 I 0.84069480175422 0.44310479975411 0.06351211426943 126.904 > 11 65 I 0.34069480175422 0.77643813308744 0.06351211426943 126.904 > 11 66 I 0.84069480175422 0.77643813308744 0.06351211426943 126.904 > 11 67 I 0.15930519824578 0.27643813308744 0.43648788573057 126.904 > 12 68 I 0.65930519824578 0.27643813308744 0.43648788573057 126.904 > 12 69 I 0.15930519824578 0.60977146642078 0.43648788573057 126.904 > 12 70 I 0.65930519824578 0.60977146642078 0.43648788573057 126.904 > 12 71 I 0.15930519824578 0.94310479975411 0.43648788573057 126.904 > 12 72 I 0.65930519824578 0.94310479975411 0.43648788573057 126.904 > 12 *73 I 0.41155116387072 0.27861492025297 0.93821128649279 126.904 > 13 74 I 0.91155116387072 0.27861492025297 0.93821128649279 126.904 > 13 75 I 0.41155116387072 0.61194825358630 0.93821128649279 126.904 > 13 76 I 0.91155116387072 0.61194825358630 0.93821128649279 126.904 > 13 77 I 0.41155116387072 0.94528158691963 0.93821128649279 126.904 > 13 78 I 0.91155116387072 0.94528158691963 0.93821128649279 126.904 > 13 79 I 0.08844883612928 0.11194825358630 0.56178871350721 126.904 > 14 80 I 0.58844883612928 0.11194825358630 0.56178871350721 126.904 > 14 81 I 0.08844883612928 0.44528158691963 0.56178871350721 126.904 > 14 82 I 0.58844883612928 0.44528158691963 0.56178871350721 126.904 > 14 83 I 0.08844883612928 0.77861492025297 0.56178871350721 126.904 > 14 84 I 0.58844883612928 0.77861492025297 0.56178871350721 126.904 > 14 85 I 0.08844883612928 0.05471841308037 0.06178871350721 126.904 > 15 86 I 0.58844883612928 0.05471841308037 0.06178871350721 126.904 > 15 87 I 0.08844883612928 0.38805174641370 0.06178871350721 126.904 > 15 88 I 0.58844883612928 0.38805174641370 0.06178871350721 126.904 > 15 89 I 0.08844883612928 0.72138507974703 0.06178871350721 126.904 > 15 90 I 0.58844883612928 0.72138507974703 0.06178871350721 126.904 > 15 91 I 0.41155116387072 0.22138507974703 0.43821128649279 126.904 > 16 92 I 0.91155116387072 0.22138507974703 0.43821128649279 126.904 > 16 93 I 0.41155116387072 0.55471841308037 0.43821128649279 126.904 > 16 94 I 0.91155116387072 0.55471841308037 0.43821128649279 126.904 > 16 95 I 0.41155116387072 0.88805174641370 0.43821128649279 126.904 > 16 96 I 0.91155116387072 0.88805174641370 0.43821128649279 126.904 > 16 *97 I 0.02728110906250 0.22397323562668 0.19138167638313 126.904 > 17 98 I 0.52728110906250 0.22397323562668 0.19138167638313 126.904 > 17 99 I 0.02728110906250 0.55730656896002 0.19138167638313 126.904 > 17 100 I 0.52728110906250 0.55730656896002 0.19138167638313 126.904 > 17 101 I 0.02728110906250 0.89063990229335 0.19138167638313 126.904 > 17 102 I 0.52728110906250 0.89063990229335 0.19138167638313 126.904 > 17 103 I 0.47271889093750 0.05730656896002 0.30861832361687 126.904 > 18 104 I 0.97271889093750 0.05730656896002 0.30861832361687 126.904 > 18 105 I 0.47271889093750 0.39063990229335 0.30861832361687 126.904 > 18 106 I 0.97271889093750 0.39063990229335 0.30861832361687 126.904 > 18 107 I 0.47271889093750 0.72397323562668 0.30861832361687 126.904 > 18 108 I 0.97271889093750 0.72397323562668 0.30861832361687 126.904 > 18 109 I 0.47271889093750 0.10936009770665 0.80861832361687 126.904 > 19 110 I 0.97271889093750 0.10936009770665 0.80861832361687 126.904 > 19 111 I 0.47271889093750 0.44269343103998 0.80861832361687 126.904 > 19 112 I 0.97271889093750 0.44269343103998 0.80861832361687 126.904 > 19 113 I 0.47271889093750 0.77602676437332 0.80861832361687 126.904 > 19 114 I 0.97271889093750 0.77602676437332 0.80861832361687 126.904 > 19 115 I 0.02728110906250 0.27602676437332 0.69138167638313 126.904 > 20 116 I 0.52728110906250 0.27602676437332 0.69138167638313 126.904 > 20 117 I 0.02728110906250 0.60936009770665 0.69138167638313 126.904 > 20 118 I 0.52728110906250 0.60936009770665 0.69138167638313 126.904 > 20 119 I 0.02728110906250 0.94269343103998 0.69138167638313 126.904 > 20 120 I 0.52728110906250 0.94269343103998 0.69138167638313 126.904 > 20 *121 I 0.29407944769703 0.27530397571611 0.20275788746359 126.904 > 21 122 I 0.79407944769703 0.27530397571611 0.20275788746359 126.904 > 21 123 I 0.29407944769703 0.60863730904944 0.20275788746359 126.904 > 21 124 I 0.79407944769703 0.60863730904944 0.20275788746359 126.904 > 21 125 I 0.29407944769703 0.94197064238277 0.20275788746359 126.904 > 21 126 I 0.79407944769703 0.94197064238277 0.20275788746359 126.904 > 21 127 I 0.20592055230297 0.10863730904944 0.29724211253641 126.904 > 22 128 I 0.70592055230297 0.10863730904944 0.29724211253641 126.904 > 22 129 I 0.20592055230297 0.44197064238277 0.29724211253641 126.904 > 22 130 I 0.70592055230297 0.44197064238277 0.29724211253641 126.904 > 22 131 I 0.20592055230297 0.77530397571611 0.29724211253641 126.904 > 22 132 I 0.70592055230297 0.77530397571611 0.29724211253641 126.904 > 22 133 I 0.20592055230297 0.05802935761723 0.79724211253641 126.904 > 23 134 I 0.70592055230297 0.05802935761723 0.79724211253641 126.904 > 23 135 I 0.20592055230297 0.39136269095056 0.79724211253641 126.904 > 23 136 I 0.70592055230297 0.39136269095056 0.79724211253641 126.904 > 23 137 I 0.20592055230297 0.72469602428389 0.79724211253641 126.904 > 23 138 I 0.70592055230297 0.72469602428389 0.79724211253641 126.904 > 23 139 I 0.29407944769703 0.22469602428389 0.70275788746359 126.904 > 24 140 I 0.79407944769703 0.22469602428389 0.70275788746359 126.904 > 24 141 I 0.29407944769703 0.55802935761723 0.70275788746359 126.904 > 24 142 I 0.79407944769703 0.55802935761723 0.70275788746359 126.904 > 24 143 I 0.29407944769703 0.89136269095056 0.70275788746359 126.904 > 24 144 I 0.79407944769703 0.89136269095056 0.70275788746359 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9038750 0.0000000 0.0938669 0.0000000 4.2399889 0.0000000 0.0938500 0.0000000 4.6941866 -------------------------- Born effective charges -------------------------- 1 Li 1.4115772 0.0255256 -0.1320702 -0.0525488 1.0673890 0.0075165 0.1682864 -0.0169853 1.4131478 2 Li 1.4115772 -0.0255256 -0.1320702 0.0525488 1.0673890 -0.0075165 0.1682864 0.0169853 1.4131478 3 Li 1.4115772 0.0255256 -0.1320702 -0.0525488 1.0673890 0.0075165 0.1682864 -0.0169853 1.4131478 4 Li 1.4115772 -0.0255256 -0.1320702 0.0525488 1.0673890 -0.0075165 0.1682864 0.0169853 1.4131478 5 In 2.7674475 -0.0011383 0.1870833 -0.0490899 2.2076363 -0.0910217 -0.0822787 -0.0292897 2.5678656 6 In 2.7674475 0.0011383 0.1870833 0.0490899 2.2076363 0.0910217 -0.0822787 0.0292897 2.5678656 7 In 2.7674475 -0.0011383 0.1870833 -0.0490899 2.2076363 -0.0910217 -0.0822787 -0.0292897 2.5678656 8 In 2.7674475 0.0011383 0.1870833 0.0490899 2.2076363 0.0910217 -0.0822787 0.0292897 2.5678656 9 I -0.5260577 0.1329815 0.0465211 0.1534149 -0.7379369 -0.2609090 -0.0899503 -0.2404244 -1.2376308 10 I -0.5260577 -0.1329815 0.0465211 -0.1534149 -0.7379369 0.2609090 -0.0899503 0.2404244 -1.2376308 11 I -0.5260577 0.1329815 0.0465211 0.1534149 -0.7379369 -0.2609090 -0.0899503 -0.2404244 -1.2376308 12 I -0.5260577 -0.1329815 0.0465211 -0.1534149 -0.7379369 0.2609090 -0.0899503 0.2404244 -1.2376308 13 I -0.8103121 0.1692524 -0.0699194 0.3603426 -1.1311478 0.1265887 -0.0563892 0.0050479 -0.9440009 14 I -0.8103121 -0.1692524 -0.0699194 -0.3603426 -1.1311478 -0.1265887 -0.0563892 -0.0050479 -0.9440009 15 I -0.8103121 0.1692524 -0.0699194 0.3603426 -1.1311478 0.1265887 -0.0563892 0.0050479 -0.9440009 16 I -0.8103121 -0.1692524 -0.0699194 -0.3603426 -1.1311478 -0.1265887 -0.0563892 -0.0050479 -0.9440009 17 I -1.3267334 -0.0949557 0.3119856 -0.1379297 -0.9285840 0.4690293 0.2854174 0.4244156 -1.0708375 18 I -1.3267334 0.0949557 0.3119856 0.1379297 -0.9285840 -0.4690293 0.2854174 -0.4244156 -1.0708375 19 I -1.3267334 -0.0949557 0.3119856 -0.1379297 -0.9285840 0.4690293 0.2854174 0.4244156 -1.0708375 20 I -1.3267334 0.0949557 0.3119856 0.1379297 -0.9285840 -0.4690293 0.2854174 -0.4244156 -1.0708375 21 I -1.5159214 -0.1745108 -0.3436004 -0.1349344 -0.4773566 0.0154902 -0.2250855 0.0163639 -0.7285442 22 I -1.5159214 0.1745108 -0.3436004 0.1349344 -0.4773566 -0.0154902 -0.2250855 -0.0163639 -0.7285442 23 I -1.5159214 -0.1745108 -0.3436004 -0.1349344 -0.4773566 0.0154902 -0.2250855 0.0163639 -0.7285442 24 I -1.5159214 0.1745108 -0.3436004 0.1349344 -0.4773566 -0.0154902 -0.2250855 -0.0163639 -0.7285442 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3979), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 720 - Time: 1.828 Solver_block: 200 / 720 - Time: 1.822 Solver_block: 300 / 720 - Time: 1.747 Solver_block: 400 / 720 - Time: 1.807 Solver_block: 500 / 720 - Time: 1.639 Solver_block: 600 / 720 - Time: 1.538 Solver_block: 700 / 720 - Time: 2.270 Solver_block: 720 / 720 - Time: 0.442 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.645 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3979), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:09:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:09:12]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.201960573621944 0.000000000000000 0.000000000000000 b 0.000000000000000 7.420805289999999 0.000000000000000 c -0.712987178962297 0.000000000000000 14.832218645462325 Atomic positions (fractional): 1 Li 0.14069266241403 0.98638381456513 0.87781021920607 6.941 2 Li 0.85930733758597 0.48638381456513 0.62218978079393 6.941 3 Li 0.85930733758597 0.01361618543487 0.12218978079393 6.941 4 Li 0.14069266241403 0.51361618543487 0.37781021920607 6.941 5 In 0.30490168557076 0.82732588892510 0.10145646053895 114.818 6 In 0.69509831442924 0.32732588892510 0.39854353946105 114.818 7 In 0.69509831442924 0.17267411107490 0.89854353946105 114.818 8 In 0.30490168557076 0.67267411107490 0.60145646053895 114.818 9 I 0.31861039649156 0.67068560073767 0.93648788573057 126.904 10 I 0.68138960350844 0.17068560073766 0.56351211426943 126.904 11 I 0.68138960350844 0.32931439926234 0.06351211426943 126.904 12 I 0.31861039649156 0.82931439926233 0.43648788573057 126.904 13 I 0.82310232774144 0.83584476075890 0.93821128649279 126.904 14 I 0.17689767225856 0.33584476075890 0.56178871350721 126.904 15 I 0.17689767225856 0.16415523924110 0.06178871350721 126.904 16 I 0.82310232774144 0.66415523924110 0.43821128649279 126.904 17 I 0.05456221812500 0.67191970688005 0.19138167638313 126.904 18 I 0.94543778187500 0.17191970688005 0.30861832361687 126.904 19 I 0.94543778187500 0.32808029311995 0.80861832361687 126.904 20 I 0.05456221812500 0.82808029311995 0.69138167638313 126.904 21 I 0.58815889539407 0.82591192714832 0.20275788746359 126.904 22 I 0.41184110460593 0.32591192714832 0.29724211253641 126.904 23 I 0.41184110460593 0.17408807285168 0.79724211253641 126.904 24 I 0.58815889539407 0.67408807285168 0.70275788746359 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.403921147243889 0.000000000000000 0.000000000000000 b 0.000000000000000 22.262415869999998 0.000000000000000 c -0.712987178962297 0.000000000000000 14.832218645462325 Atomic positions (fractional): 1 Li 0.07034633120701 0.32879460485504 0.87781021920607 6.941 > 1 2 Li 0.57034633120701 0.32879460485504 0.87781021920607 6.941 > 1 3 Li 0.07034633120701 0.66212793818838 0.87781021920607 6.941 > 1 4 Li 0.57034633120701 0.66212793818838 0.87781021920607 6.941 > 1 5 Li 0.07034633120701 0.99546127152171 0.87781021920607 6.941 > 1 6 Li 0.57034633120701 0.99546127152171 0.87781021920607 6.941 > 1 7 Li 0.42965366879299 0.16212793818838 0.62218978079393 6.941 > 7 8 Li 0.92965366879299 0.16212793818838 0.62218978079393 6.941 > 7 9 Li 0.42965366879299 0.49546127152171 0.62218978079393 6.941 > 7 10 Li 0.92965366879299 0.49546127152171 0.62218978079393 6.941 > 7 11 Li 0.42965366879299 0.82879460485504 0.62218978079393 6.941 > 7 12 Li 0.92965366879299 0.82879460485504 0.62218978079393 6.941 > 7 13 Li 0.42965366879299 0.00453872847829 0.12218978079393 6.941 > 13 14 Li 0.92965366879299 0.00453872847829 0.12218978079393 6.941 > 13 15 Li 0.42965366879299 0.33787206181162 0.12218978079393 6.941 > 13 16 Li 0.92965366879299 0.33787206181162 0.12218978079393 6.941 > 13 17 Li 0.42965366879299 0.67120539514496 0.12218978079393 6.941 > 13 18 Li 0.92965366879299 0.67120539514496 0.12218978079393 6.941 > 13 19 Li 0.07034633120701 0.17120539514496 0.37781021920607 6.941 > 19 20 Li 0.57034633120701 0.17120539514496 0.37781021920607 6.941 > 19 21 Li 0.07034633120701 0.50453872847829 0.37781021920607 6.941 > 19 22 Li 0.57034633120701 0.50453872847829 0.37781021920607 6.941 > 19 23 Li 0.07034633120701 0.83787206181162 0.37781021920607 6.941 > 19 24 Li 0.57034633120701 0.83787206181162 0.37781021920607 6.941 > 19 25 In 0.15245084278538 0.27577529630837 0.10145646053895 114.818 > 25 26 In 0.65245084278538 0.27577529630837 0.10145646053895 114.818 > 25 27 In 0.15245084278538 0.60910862964170 0.10145646053895 114.818 > 25 28 In 0.65245084278538 0.60910862964170 0.10145646053895 114.818 > 25 29 In 0.15245084278538 0.94244196297503 0.10145646053895 114.818 > 25 30 In 0.65245084278538 0.94244196297503 0.10145646053895 114.818 > 25 31 In 0.34754915721462 0.10910862964170 0.39854353946105 114.818 > 31 32 In 0.84754915721462 0.10910862964170 0.39854353946105 114.818 > 31 33 In 0.34754915721462 0.44244196297503 0.39854353946105 114.818 > 31 34 In 0.84754915721462 0.44244196297503 0.39854353946105 114.818 > 31 35 In 0.34754915721462 0.77577529630837 0.39854353946105 114.818 > 31 36 In 0.84754915721462 0.77577529630837 0.39854353946105 114.818 > 31 37 In 0.34754915721462 0.05755803702497 0.89854353946105 114.818 > 37 38 In 0.84754915721462 0.05755803702497 0.89854353946105 114.818 > 37 39 In 0.34754915721462 0.39089137035830 0.89854353946105 114.818 > 37 40 In 0.84754915721462 0.39089137035830 0.89854353946105 114.818 > 37 41 In 0.34754915721462 0.72422470369163 0.89854353946105 114.818 > 37 42 In 0.84754915721462 0.72422470369163 0.89854353946105 114.818 > 37 43 In 0.15245084278538 0.22422470369163 0.60145646053895 114.818 > 43 44 In 0.65245084278538 0.22422470369163 0.60145646053895 114.818 > 43 45 In 0.15245084278538 0.55755803702497 0.60145646053895 114.818 > 43 46 In 0.65245084278538 0.55755803702497 0.60145646053895 114.818 > 43 47 In 0.15245084278538 0.89089137035830 0.60145646053895 114.818 > 43 48 In 0.65245084278538 0.89089137035830 0.60145646053895 114.818 > 43 49 I 0.15930519824578 0.22356186691256 0.93648788573057 126.904 > 49 50 I 0.65930519824578 0.22356186691256 0.93648788573057 126.904 > 49 51 I 0.15930519824578 0.55689520024589 0.93648788573057 126.904 > 49 52 I 0.65930519824578 0.55689520024589 0.93648788573057 126.904 > 49 53 I 0.15930519824578 0.89022853357922 0.93648788573057 126.904 > 49 54 I 0.65930519824578 0.89022853357922 0.93648788573057 126.904 > 49 55 I 0.34069480175422 0.05689520024589 0.56351211426943 126.904 > 55 56 I 0.84069480175422 0.05689520024589 0.56351211426943 126.904 > 55 57 I 0.34069480175422 0.39022853357922 0.56351211426943 126.904 > 55 58 I 0.84069480175422 0.39022853357922 0.56351211426943 126.904 > 55 59 I 0.34069480175422 0.72356186691255 0.56351211426943 126.904 > 55 60 I 0.84069480175422 0.72356186691255 0.56351211426943 126.904 > 55 61 I 0.34069480175422 0.10977146642078 0.06351211426943 126.904 > 61 62 I 0.84069480175422 0.10977146642078 0.06351211426943 126.904 > 61 63 I 0.34069480175422 0.44310479975411 0.06351211426943 126.904 > 61 64 I 0.84069480175422 0.44310479975411 0.06351211426943 126.904 > 61 65 I 0.34069480175422 0.77643813308744 0.06351211426943 126.904 > 61 66 I 0.84069480175422 0.77643813308744 0.06351211426943 126.904 > 61 67 I 0.15930519824578 0.27643813308744 0.43648788573057 126.904 > 67 68 I 0.65930519824578 0.27643813308744 0.43648788573057 126.904 > 67 69 I 0.15930519824578 0.60977146642078 0.43648788573057 126.904 > 67 70 I 0.65930519824578 0.60977146642078 0.43648788573057 126.904 > 67 71 I 0.15930519824578 0.94310479975411 0.43648788573057 126.904 > 67 72 I 0.65930519824578 0.94310479975411 0.43648788573057 126.904 > 67 73 I 0.41155116387072 0.27861492025297 0.93821128649279 126.904 > 73 74 I 0.91155116387072 0.27861492025297 0.93821128649279 126.904 > 73 75 I 0.41155116387072 0.61194825358630 0.93821128649279 126.904 > 73 76 I 0.91155116387072 0.61194825358630 0.93821128649279 126.904 > 73 77 I 0.41155116387072 0.94528158691963 0.93821128649279 126.904 > 73 78 I 0.91155116387072 0.94528158691963 0.93821128649279 126.904 > 73 79 I 0.08844883612928 0.11194825358630 0.56178871350721 126.904 > 79 80 I 0.58844883612928 0.11194825358630 0.56178871350721 126.904 > 79 81 I 0.08844883612928 0.44528158691963 0.56178871350721 126.904 > 79 82 I 0.58844883612928 0.44528158691963 0.56178871350721 126.904 > 79 83 I 0.08844883612928 0.77861492025297 0.56178871350721 126.904 > 79 84 I 0.58844883612928 0.77861492025297 0.56178871350721 126.904 > 79 85 I 0.08844883612928 0.05471841308037 0.06178871350721 126.904 > 85 86 I 0.58844883612928 0.05471841308037 0.06178871350721 126.904 > 85 87 I 0.08844883612928 0.38805174641370 0.06178871350721 126.904 > 85 88 I 0.58844883612928 0.38805174641370 0.06178871350721 126.904 > 85 89 I 0.08844883612928 0.72138507974703 0.06178871350721 126.904 > 85 90 I 0.58844883612928 0.72138507974703 0.06178871350721 126.904 > 85 91 I 0.41155116387072 0.22138507974703 0.43821128649279 126.904 > 91 92 I 0.91155116387072 0.22138507974703 0.43821128649279 126.904 > 91 93 I 0.41155116387072 0.55471841308037 0.43821128649279 126.904 > 91 94 I 0.91155116387072 0.55471841308037 0.43821128649279 126.904 > 91 95 I 0.41155116387072 0.88805174641370 0.43821128649279 126.904 > 91 96 I 0.91155116387072 0.88805174641370 0.43821128649279 126.904 > 91 97 I 0.02728110906250 0.22397323562668 0.19138167638313 126.904 > 97 98 I 0.52728110906250 0.22397323562668 0.19138167638313 126.904 > 97 99 I 0.02728110906250 0.55730656896002 0.19138167638313 126.904 > 97 100 I 0.52728110906250 0.55730656896002 0.19138167638313 126.904 > 97 101 I 0.02728110906250 0.89063990229335 0.19138167638313 126.904 > 97 102 I 0.52728110906250 0.89063990229335 0.19138167638313 126.904 > 97 103 I 0.47271889093750 0.05730656896002 0.30861832361687 126.904 > 103 104 I 0.97271889093750 0.05730656896002 0.30861832361687 126.904 > 103 105 I 0.47271889093750 0.39063990229335 0.30861832361687 126.904 > 103 106 I 0.97271889093750 0.39063990229335 0.30861832361687 126.904 > 103 107 I 0.47271889093750 0.72397323562668 0.30861832361687 126.904 > 103 108 I 0.97271889093750 0.72397323562668 0.30861832361687 126.904 > 103 109 I 0.47271889093750 0.10936009770665 0.80861832361687 126.904 > 109 110 I 0.97271889093750 0.10936009770665 0.80861832361687 126.904 > 109 111 I 0.47271889093750 0.44269343103998 0.80861832361687 126.904 > 109 112 I 0.97271889093750 0.44269343103998 0.80861832361687 126.904 > 109 113 I 0.47271889093750 0.77602676437332 0.80861832361687 126.904 > 109 114 I 0.97271889093750 0.77602676437332 0.80861832361687 126.904 > 109 115 I 0.02728110906250 0.27602676437332 0.69138167638313 126.904 > 115 116 I 0.52728110906250 0.27602676437332 0.69138167638313 126.904 > 115 117 I 0.02728110906250 0.60936009770665 0.69138167638313 126.904 > 115 118 I 0.52728110906250 0.60936009770665 0.69138167638313 126.904 > 115 119 I 0.02728110906250 0.94269343103998 0.69138167638313 126.904 > 115 120 I 0.52728110906250 0.94269343103998 0.69138167638313 126.904 > 115 121 I 0.29407944769703 0.27530397571611 0.20275788746359 126.904 > 121 122 I 0.79407944769703 0.27530397571611 0.20275788746359 126.904 > 121 123 I 0.29407944769703 0.60863730904944 0.20275788746359 126.904 > 121 124 I 0.79407944769703 0.60863730904944 0.20275788746359 126.904 > 121 125 I 0.29407944769703 0.94197064238277 0.20275788746359 126.904 > 121 126 I 0.79407944769703 0.94197064238277 0.20275788746359 126.904 > 121 127 I 0.20592055230297 0.10863730904944 0.29724211253641 126.904 > 127 128 I 0.70592055230297 0.10863730904944 0.29724211253641 126.904 > 127 129 I 0.20592055230297 0.44197064238277 0.29724211253641 126.904 > 127 130 I 0.70592055230297 0.44197064238277 0.29724211253641 126.904 > 127 131 I 0.20592055230297 0.77530397571611 0.29724211253641 126.904 > 127 132 I 0.70592055230297 0.77530397571611 0.29724211253641 126.904 > 127 133 I 0.20592055230297 0.05802935761723 0.79724211253641 126.904 > 133 134 I 0.70592055230297 0.05802935761723 0.79724211253641 126.904 > 133 135 I 0.20592055230297 0.39136269095056 0.79724211253641 126.904 > 133 136 I 0.70592055230297 0.39136269095056 0.79724211253641 126.904 > 133 137 I 0.20592055230297 0.72469602428389 0.79724211253641 126.904 > 133 138 I 0.70592055230297 0.72469602428389 0.79724211253641 126.904 > 133 139 I 0.29407944769703 0.22469602428389 0.70275788746359 126.904 > 139 140 I 0.79407944769703 0.22469602428389 0.70275788746359 126.904 > 139 141 I 0.29407944769703 0.55802935761723 0.70275788746359 126.904 > 139 142 I 0.79407944769703 0.55802935761723 0.70275788746359 126.904 > 139 143 I 0.29407944769703 0.89136269095056 0.70275788746359 126.904 > 139 144 I 0.79407944769703 0.89136269095056 0.70275788746359 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9038750 0.0000000 0.0938669 0.0000000 4.2399889 0.0000000 0.0938500 0.0000000 4.6941866 -------------------------- Born effective charges -------------------------- 1 Li 1.4115772 0.0255256 -0.1320702 -0.0525488 1.0673890 0.0075165 0.1682864 -0.0169853 1.4131478 2 Li 1.4115772 -0.0255256 -0.1320702 0.0525488 1.0673890 -0.0075165 0.1682864 0.0169853 1.4131478 3 Li 1.4115772 0.0255256 -0.1320702 -0.0525488 1.0673890 0.0075165 0.1682864 -0.0169853 1.4131478 4 Li 1.4115772 -0.0255256 -0.1320702 0.0525488 1.0673890 -0.0075165 0.1682864 0.0169853 1.4131478 5 In 2.7674475 -0.0011383 0.1870833 -0.0490899 2.2076363 -0.0910217 -0.0822787 -0.0292897 2.5678656 6 In 2.7674475 0.0011383 0.1870833 0.0490899 2.2076363 0.0910217 -0.0822787 0.0292897 2.5678656 7 In 2.7674475 -0.0011383 0.1870833 -0.0490899 2.2076363 -0.0910217 -0.0822787 -0.0292897 2.5678656 8 In 2.7674475 0.0011383 0.1870833 0.0490899 2.2076363 0.0910217 -0.0822787 0.0292897 2.5678656 9 I -0.5260577 0.1329815 0.0465211 0.1534149 -0.7379369 -0.2609090 -0.0899503 -0.2404244 -1.2376308 10 I -0.5260577 -0.1329815 0.0465211 -0.1534149 -0.7379369 0.2609090 -0.0899503 0.2404244 -1.2376308 11 I -0.5260577 0.1329815 0.0465211 0.1534149 -0.7379369 -0.2609090 -0.0899503 -0.2404244 -1.2376308 12 I -0.5260577 -0.1329815 0.0465211 -0.1534149 -0.7379369 0.2609090 -0.0899503 0.2404244 -1.2376308 13 I -0.8103121 0.1692524 -0.0699194 0.3603426 -1.1311478 0.1265887 -0.0563892 0.0050479 -0.9440009 14 I -0.8103121 -0.1692524 -0.0699194 -0.3603426 -1.1311478 -0.1265887 -0.0563892 -0.0050479 -0.9440009 15 I -0.8103121 0.1692524 -0.0699194 0.3603426 -1.1311478 0.1265887 -0.0563892 0.0050479 -0.9440009 16 I -0.8103121 -0.1692524 -0.0699194 -0.3603426 -1.1311478 -0.1265887 -0.0563892 -0.0050479 -0.9440009 17 I -1.3267334 -0.0949557 0.3119856 -0.1379297 -0.9285840 0.4690293 0.2854174 0.4244156 -1.0708375 18 I -1.3267334 0.0949557 0.3119856 0.1379297 -0.9285840 -0.4690293 0.2854174 -0.4244156 -1.0708375 19 I -1.3267334 -0.0949557 0.3119856 -0.1379297 -0.9285840 0.4690293 0.2854174 0.4244156 -1.0708375 20 I -1.3267334 0.0949557 0.3119856 0.1379297 -0.9285840 -0.4690293 0.2854174 -0.4244156 -1.0708375 21 I -1.5159214 -0.1745108 -0.3436004 -0.1349344 -0.4773566 0.0154902 -0.2250855 0.0163639 -0.7285442 22 I -1.5159214 0.1745108 -0.3436004 0.1349344 -0.4773566 -0.0154902 -0.2250855 -0.0163639 -0.7285442 23 I -1.5159214 -0.1745108 -0.3436004 -0.1349344 -0.4773566 0.0154902 -0.2250855 0.0163639 -0.7285442 24 I -1.5159214 0.1745108 -0.3436004 0.1349344 -0.4773566 -0.0154902 -0.2250855 -0.0163639 -0.7285442 ---------------------------------------------------------------------------- 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:09:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:09:55]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.201960573621944 0.000000000000000 0.000000000000000 b 0.000000000000000 7.420805289999999 0.000000000000000 c -0.712987178962297 0.000000000000000 14.832218645462325 Atomic positions (fractional): 1 Li 0.14069266241403 0.98638381456513 0.87781021920607 6.941 2 Li 0.85930733758597 0.48638381456513 0.62218978079393 6.941 3 Li 0.85930733758597 0.01361618543487 0.12218978079393 6.941 4 Li 0.14069266241403 0.51361618543487 0.37781021920607 6.941 5 In 0.30490168557076 0.82732588892510 0.10145646053895 114.818 6 In 0.69509831442924 0.32732588892510 0.39854353946105 114.818 7 In 0.69509831442924 0.17267411107490 0.89854353946105 114.818 8 In 0.30490168557076 0.67267411107490 0.60145646053895 114.818 9 I 0.31861039649156 0.67068560073767 0.93648788573057 126.904 10 I 0.68138960350844 0.17068560073766 0.56351211426943 126.904 11 I 0.68138960350844 0.32931439926234 0.06351211426943 126.904 12 I 0.31861039649156 0.82931439926233 0.43648788573057 126.904 13 I 0.82310232774144 0.83584476075890 0.93821128649279 126.904 14 I 0.17689767225856 0.33584476075890 0.56178871350721 126.904 15 I 0.17689767225856 0.16415523924110 0.06178871350721 126.904 16 I 0.82310232774144 0.66415523924110 0.43821128649279 126.904 17 I 0.05456221812500 0.67191970688005 0.19138167638313 126.904 18 I 0.94543778187500 0.17191970688005 0.30861832361687 126.904 19 I 0.94543778187500 0.32808029311995 0.80861832361687 126.904 20 I 0.05456221812500 0.82808029311995 0.69138167638313 126.904 21 I 0.58815889539407 0.82591192714832 0.20275788746359 126.904 22 I 0.41184110460593 0.32591192714832 0.29724211253641 126.904 23 I 0.41184110460593 0.17408807285168 0.79724211253641 126.904 24 I 0.58815889539407 0.67408807285168 0.70275788746359 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.403921147243889 0.000000000000000 0.000000000000000 b 0.000000000000000 22.262415869999998 0.000000000000000 c -0.712987178962297 0.000000000000000 14.832218645462325 Atomic positions (fractional): 1 Li 0.07034633120701 0.32879460485504 0.87781021920607 6.941 > 1 2 Li 0.57034633120701 0.32879460485504 0.87781021920607 6.941 > 1 3 Li 0.07034633120701 0.66212793818838 0.87781021920607 6.941 > 1 4 Li 0.57034633120701 0.66212793818838 0.87781021920607 6.941 > 1 5 Li 0.07034633120701 0.99546127152171 0.87781021920607 6.941 > 1 6 Li 0.57034633120701 0.99546127152171 0.87781021920607 6.941 > 1 7 Li 0.42965366879299 0.16212793818838 0.62218978079393 6.941 > 7 8 Li 0.92965366879299 0.16212793818838 0.62218978079393 6.941 > 7 9 Li 0.42965366879299 0.49546127152171 0.62218978079393 6.941 > 7 10 Li 0.92965366879299 0.49546127152171 0.62218978079393 6.941 > 7 11 Li 0.42965366879299 0.82879460485504 0.62218978079393 6.941 > 7 12 Li 0.92965366879299 0.82879460485504 0.62218978079393 6.941 > 7 13 Li 0.42965366879299 0.00453872847829 0.12218978079393 6.941 > 13 14 Li 0.92965366879299 0.00453872847829 0.12218978079393 6.941 > 13 15 Li 0.42965366879299 0.33787206181162 0.12218978079393 6.941 > 13 16 Li 0.92965366879299 0.33787206181162 0.12218978079393 6.941 > 13 17 Li 0.42965366879299 0.67120539514496 0.12218978079393 6.941 > 13 18 Li 0.92965366879299 0.67120539514496 0.12218978079393 6.941 > 13 19 Li 0.07034633120701 0.17120539514496 0.37781021920607 6.941 > 19 20 Li 0.57034633120701 0.17120539514496 0.37781021920607 6.941 > 19 21 Li 0.07034633120701 0.50453872847829 0.37781021920607 6.941 > 19 22 Li 0.57034633120701 0.50453872847829 0.37781021920607 6.941 > 19 23 Li 0.07034633120701 0.83787206181162 0.37781021920607 6.941 > 19 24 Li 0.57034633120701 0.83787206181162 0.37781021920607 6.941 > 19 25 In 0.15245084278538 0.27577529630837 0.10145646053895 114.818 > 25 26 In 0.65245084278538 0.27577529630837 0.10145646053895 114.818 > 25 27 In 0.15245084278538 0.60910862964170 0.10145646053895 114.818 > 25 28 In 0.65245084278538 0.60910862964170 0.10145646053895 114.818 > 25 29 In 0.15245084278538 0.94244196297503 0.10145646053895 114.818 > 25 30 In 0.65245084278538 0.94244196297503 0.10145646053895 114.818 > 25 31 In 0.34754915721462 0.10910862964170 0.39854353946105 114.818 > 31 32 In 0.84754915721462 0.10910862964170 0.39854353946105 114.818 > 31 33 In 0.34754915721462 0.44244196297503 0.39854353946105 114.818 > 31 34 In 0.84754915721462 0.44244196297503 0.39854353946105 114.818 > 31 35 In 0.34754915721462 0.77577529630837 0.39854353946105 114.818 > 31 36 In 0.84754915721462 0.77577529630837 0.39854353946105 114.818 > 31 37 In 0.34754915721462 0.05755803702497 0.89854353946105 114.818 > 37 38 In 0.84754915721462 0.05755803702497 0.89854353946105 114.818 > 37 39 In 0.34754915721462 0.39089137035830 0.89854353946105 114.818 > 37 40 In 0.84754915721462 0.39089137035830 0.89854353946105 114.818 > 37 41 In 0.34754915721462 0.72422470369163 0.89854353946105 114.818 > 37 42 In 0.84754915721462 0.72422470369163 0.89854353946105 114.818 > 37 43 In 0.15245084278538 0.22422470369163 0.60145646053895 114.818 > 43 44 In 0.65245084278538 0.22422470369163 0.60145646053895 114.818 > 43 45 In 0.15245084278538 0.55755803702497 0.60145646053895 114.818 > 43 46 In 0.65245084278538 0.55755803702497 0.60145646053895 114.818 > 43 47 In 0.15245084278538 0.89089137035830 0.60145646053895 114.818 > 43 48 In 0.65245084278538 0.89089137035830 0.60145646053895 114.818 > 43 49 I 0.15930519824578 0.22356186691256 0.93648788573057 126.904 > 49 50 I 0.65930519824578 0.22356186691256 0.93648788573057 126.904 > 49 51 I 0.15930519824578 0.55689520024589 0.93648788573057 126.904 > 49 52 I 0.65930519824578 0.55689520024589 0.93648788573057 126.904 > 49 53 I 0.15930519824578 0.89022853357922 0.93648788573057 126.904 > 49 54 I 0.65930519824578 0.89022853357922 0.93648788573057 126.904 > 49 55 I 0.34069480175422 0.05689520024589 0.56351211426943 126.904 > 55 56 I 0.84069480175422 0.05689520024589 0.56351211426943 126.904 > 55 57 I 0.34069480175422 0.39022853357922 0.56351211426943 126.904 > 55 58 I 0.84069480175422 0.39022853357922 0.56351211426943 126.904 > 55 59 I 0.34069480175422 0.72356186691255 0.56351211426943 126.904 > 55 60 I 0.84069480175422 0.72356186691255 0.56351211426943 126.904 > 55 61 I 0.34069480175422 0.10977146642078 0.06351211426943 126.904 > 61 62 I 0.84069480175422 0.10977146642078 0.06351211426943 126.904 > 61 63 I 0.34069480175422 0.44310479975411 0.06351211426943 126.904 > 61 64 I 0.84069480175422 0.44310479975411 0.06351211426943 126.904 > 61 65 I 0.34069480175422 0.77643813308744 0.06351211426943 126.904 > 61 66 I 0.84069480175422 0.77643813308744 0.06351211426943 126.904 > 61 67 I 0.15930519824578 0.27643813308744 0.43648788573057 126.904 > 67 68 I 0.65930519824578 0.27643813308744 0.43648788573057 126.904 > 67 69 I 0.15930519824578 0.60977146642078 0.43648788573057 126.904 > 67 70 I 0.65930519824578 0.60977146642078 0.43648788573057 126.904 > 67 71 I 0.15930519824578 0.94310479975411 0.43648788573057 126.904 > 67 72 I 0.65930519824578 0.94310479975411 0.43648788573057 126.904 > 67 73 I 0.41155116387072 0.27861492025297 0.93821128649279 126.904 > 73 74 I 0.91155116387072 0.27861492025297 0.93821128649279 126.904 > 73 75 I 0.41155116387072 0.61194825358630 0.93821128649279 126.904 > 73 76 I 0.91155116387072 0.61194825358630 0.93821128649279 126.904 > 73 77 I 0.41155116387072 0.94528158691963 0.93821128649279 126.904 > 73 78 I 0.91155116387072 0.94528158691963 0.93821128649279 126.904 > 73 79 I 0.08844883612928 0.11194825358630 0.56178871350721 126.904 > 79 80 I 0.58844883612928 0.11194825358630 0.56178871350721 126.904 > 79 81 I 0.08844883612928 0.44528158691963 0.56178871350721 126.904 > 79 82 I 0.58844883612928 0.44528158691963 0.56178871350721 126.904 > 79 83 I 0.08844883612928 0.77861492025297 0.56178871350721 126.904 > 79 84 I 0.58844883612928 0.77861492025297 0.56178871350721 126.904 > 79 85 I 0.08844883612928 0.05471841308037 0.06178871350721 126.904 > 85 86 I 0.58844883612928 0.05471841308037 0.06178871350721 126.904 > 85 87 I 0.08844883612928 0.38805174641370 0.06178871350721 126.904 > 85 88 I 0.58844883612928 0.38805174641370 0.06178871350721 126.904 > 85 89 I 0.08844883612928 0.72138507974703 0.06178871350721 126.904 > 85 90 I 0.58844883612928 0.72138507974703 0.06178871350721 126.904 > 85 91 I 0.41155116387072 0.22138507974703 0.43821128649279 126.904 > 91 92 I 0.91155116387072 0.22138507974703 0.43821128649279 126.904 > 91 93 I 0.41155116387072 0.55471841308037 0.43821128649279 126.904 > 91 94 I 0.91155116387072 0.55471841308037 0.43821128649279 126.904 > 91 95 I 0.41155116387072 0.88805174641370 0.43821128649279 126.904 > 91 96 I 0.91155116387072 0.88805174641370 0.43821128649279 126.904 > 91 97 I 0.02728110906250 0.22397323562668 0.19138167638313 126.904 > 97 98 I 0.52728110906250 0.22397323562668 0.19138167638313 126.904 > 97 99 I 0.02728110906250 0.55730656896002 0.19138167638313 126.904 > 97 100 I 0.52728110906250 0.55730656896002 0.19138167638313 126.904 > 97 101 I 0.02728110906250 0.89063990229335 0.19138167638313 126.904 > 97 102 I 0.52728110906250 0.89063990229335 0.19138167638313 126.904 > 97 103 I 0.47271889093750 0.05730656896002 0.30861832361687 126.904 > 103 104 I 0.97271889093750 0.05730656896002 0.30861832361687 126.904 > 103 105 I 0.47271889093750 0.39063990229335 0.30861832361687 126.904 > 103 106 I 0.97271889093750 0.39063990229335 0.30861832361687 126.904 > 103 107 I 0.47271889093750 0.72397323562668 0.30861832361687 126.904 > 103 108 I 0.97271889093750 0.72397323562668 0.30861832361687 126.904 > 103 109 I 0.47271889093750 0.10936009770665 0.80861832361687 126.904 > 109 110 I 0.97271889093750 0.10936009770665 0.80861832361687 126.904 > 109 111 I 0.47271889093750 0.44269343103998 0.80861832361687 126.904 > 109 112 I 0.97271889093750 0.44269343103998 0.80861832361687 126.904 > 109 113 I 0.47271889093750 0.77602676437332 0.80861832361687 126.904 > 109 114 I 0.97271889093750 0.77602676437332 0.80861832361687 126.904 > 109 115 I 0.02728110906250 0.27602676437332 0.69138167638313 126.904 > 115 116 I 0.52728110906250 0.27602676437332 0.69138167638313 126.904 > 115 117 I 0.02728110906250 0.60936009770665 0.69138167638313 126.904 > 115 118 I 0.52728110906250 0.60936009770665 0.69138167638313 126.904 > 115 119 I 0.02728110906250 0.94269343103998 0.69138167638313 126.904 > 115 120 I 0.52728110906250 0.94269343103998 0.69138167638313 126.904 > 115 121 I 0.29407944769703 0.27530397571611 0.20275788746359 126.904 > 121 122 I 0.79407944769703 0.27530397571611 0.20275788746359 126.904 > 121 123 I 0.29407944769703 0.60863730904944 0.20275788746359 126.904 > 121 124 I 0.79407944769703 0.60863730904944 0.20275788746359 126.904 > 121 125 I 0.29407944769703 0.94197064238277 0.20275788746359 126.904 > 121 126 I 0.79407944769703 0.94197064238277 0.20275788746359 126.904 > 121 127 I 0.20592055230297 0.10863730904944 0.29724211253641 126.904 > 127 128 I 0.70592055230297 0.10863730904944 0.29724211253641 126.904 > 127 129 I 0.20592055230297 0.44197064238277 0.29724211253641 126.904 > 127 130 I 0.70592055230297 0.44197064238277 0.29724211253641 126.904 > 127 131 I 0.20592055230297 0.77530397571611 0.29724211253641 126.904 > 127 132 I 0.70592055230297 0.77530397571611 0.29724211253641 126.904 > 127 133 I 0.20592055230297 0.05802935761723 0.79724211253641 126.904 > 133 134 I 0.70592055230297 0.05802935761723 0.79724211253641 126.904 > 133 135 I 0.20592055230297 0.39136269095056 0.79724211253641 126.904 > 133 136 I 0.70592055230297 0.39136269095056 0.79724211253641 126.904 > 133 137 I 0.20592055230297 0.72469602428389 0.79724211253641 126.904 > 133 138 I 0.70592055230297 0.72469602428389 0.79724211253641 126.904 > 133 139 I 0.29407944769703 0.22469602428389 0.70275788746359 126.904 > 139 140 I 0.79407944769703 0.22469602428389 0.70275788746359 126.904 > 139 141 I 0.29407944769703 0.55802935761723 0.70275788746359 126.904 > 139 142 I 0.79407944769703 0.55802935761723 0.70275788746359 126.904 > 139 143 I 0.29407944769703 0.89136269095056 0.70275788746359 126.904 > 139 144 I 0.79407944769703 0.89136269095056 0.70275788746359 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9038750 0.0000000 0.0938669 0.0000000 4.2399889 0.0000000 0.0938500 0.0000000 4.6941866 -------------------------- Born effective charges -------------------------- 1 Li 1.4115772 0.0255256 -0.1320702 -0.0525488 1.0673890 0.0075165 0.1682864 -0.0169853 1.4131478 2 Li 1.4115772 -0.0255256 -0.1320702 0.0525488 1.0673890 -0.0075165 0.1682864 0.0169853 1.4131478 3 Li 1.4115772 0.0255256 -0.1320702 -0.0525488 1.0673890 0.0075165 0.1682864 -0.0169853 1.4131478 4 Li 1.4115772 -0.0255256 -0.1320702 0.0525488 1.0673890 -0.0075165 0.1682864 0.0169853 1.4131478 5 In 2.7674475 -0.0011383 0.1870833 -0.0490899 2.2076363 -0.0910217 -0.0822787 -0.0292897 2.5678656 6 In 2.7674475 0.0011383 0.1870833 0.0490899 2.2076363 0.0910217 -0.0822787 0.0292897 2.5678656 7 In 2.7674475 -0.0011383 0.1870833 -0.0490899 2.2076363 -0.0910217 -0.0822787 -0.0292897 2.5678656 8 In 2.7674475 0.0011383 0.1870833 0.0490899 2.2076363 0.0910217 -0.0822787 0.0292897 2.5678656 9 I -0.5260577 0.1329815 0.0465211 0.1534149 -0.7379369 -0.2609090 -0.0899503 -0.2404244 -1.2376308 10 I -0.5260577 -0.1329815 0.0465211 -0.1534149 -0.7379369 0.2609090 -0.0899503 0.2404244 -1.2376308 11 I -0.5260577 0.1329815 0.0465211 0.1534149 -0.7379369 -0.2609090 -0.0899503 -0.2404244 -1.2376308 12 I -0.5260577 -0.1329815 0.0465211 -0.1534149 -0.7379369 0.2609090 -0.0899503 0.2404244 -1.2376308 13 I -0.8103121 0.1692524 -0.0699194 0.3603426 -1.1311478 0.1265887 -0.0563892 0.0050479 -0.9440009 14 I -0.8103121 -0.1692524 -0.0699194 -0.3603426 -1.1311478 -0.1265887 -0.0563892 -0.0050479 -0.9440009 15 I -0.8103121 0.1692524 -0.0699194 0.3603426 -1.1311478 0.1265887 -0.0563892 0.0050479 -0.9440009 16 I -0.8103121 -0.1692524 -0.0699194 -0.3603426 -1.1311478 -0.1265887 -0.0563892 -0.0050479 -0.9440009 17 I -1.3267334 -0.0949557 0.3119856 -0.1379297 -0.9285840 0.4690293 0.2854174 0.4244156 -1.0708375 18 I -1.3267334 0.0949557 0.3119856 0.1379297 -0.9285840 -0.4690293 0.2854174 -0.4244156 -1.0708375 19 I -1.3267334 -0.0949557 0.3119856 -0.1379297 -0.9285840 0.4690293 0.2854174 0.4244156 -1.0708375 20 I -1.3267334 0.0949557 0.3119856 0.1379297 -0.9285840 -0.4690293 0.2854174 -0.4244156 -1.0708375 21 I -1.5159214 -0.1745108 -0.3436004 -0.1349344 -0.4773566 0.0154902 -0.2250855 0.0163639 -0.7285442 22 I -1.5159214 0.1745108 -0.3436004 0.1349344 -0.4773566 -0.0154902 -0.2250855 -0.0163639 -0.7285442 23 I -1.5159214 -0.1745108 -0.3436004 -0.1349344 -0.4773566 0.0154902 -0.2250855 0.0163639 -0.7285442 24 I -1.5159214 0.1745108 -0.3436004 0.1349344 -0.4773566 -0.0154902 -0.2250855 -0.0163639 -0.7285442 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 ... [ 6 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 309, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 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 0.538 ( 0.000 0.000 0.000) 0.000 0.660 ( 0.000 0.000 0.000) 0.000 0.663 ( 0.000 0.000 0.000) 0.000 0.704 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.811 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.920 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.252 ( 0.000 0.000 0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.419 ( 0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 5.552 ( 0.000 0.000 0.000) 0.000 5.864 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.442 ( 0.000 0.000 0.000) 0.000 6.446 ( 0.000 0.000 0.000) 0.000 6.534 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.904 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.182 ( 9.045 0.000 4.122) 9.940 0.225 ( 10.978 0.000 2.475) 11.253 0.454 ( 20.467 0.000 2.968) 20.681 0.562 ( 2.547 0.000 -2.546) 3.601 0.682 ( 0.959 0.000 2.637) 2.806 0.702 ( 0.182 0.000 0.039) 0.187 0.722 ( 4.452 0.000 -3.559) 5.700 0.753 ( 1.493 0.000 -0.062) 1.494 0.850 ( 1.698 0.000 3.346) 3.752 0.862 ( -1.200 0.000 0.858) 1.476 0.898 ( -2.067 0.000 -1.411) 2.502 0.917 ( -1.544 0.000 -1.812) 2.381 0.968 ( 0.588 0.000 -0.579) 0.825 1.017 ( 3.291 0.000 -2.126) 3.918 1.019 ( -4.281 0.000 -2.309) 4.864 1.055 ( -0.823 0.000 -1.041) 1.327 1.106 ( 0.349 0.000 1.718) 1.753 1.109 ( 4.848 0.000 2.741) 5.569 1.173 ( -1.227 0.000 0.018) 1.227 1.180 ( 2.902 0.000 0.670) 2.978 1.272 ( -2.767 0.000 -1.109) 2.980 1.284 ( -0.717 0.000 -0.174) 0.738 1.318 ( -1.100 0.000 1.672) 2.001 1.373 ( 1.624 0.000 -3.366) 3.738 1.405 ( -0.721 0.000 1.116) 1.329 1.406 ( 1.551 0.000 1.463) 2.132 1.434 ( 1.166 0.000 -0.334) 1.213 1.445 ( -0.936 0.000 -1.289) 1.593 1.494 ( -1.559 0.000 2.089) 2.606 1.570 ( -0.682 0.000 -0.658) 0.948 1.598 ( -1.762 0.000 -1.943) 2.623 1.612 ( 4.354 0.000 1.342) 4.556 1.629 ( 1.044 0.000 -0.598) 1.203 1.652 ( 0.358 0.000 -1.034) 1.094 1.708 ( -0.927 0.000 1.633) 1.877 1.767 ( 1.659 0.000 0.377) 1.701 1.818 ( -2.379 0.000 -0.014) 2.379 1.820 ( -2.891 0.000 0.206) 2.898 1.895 ( 0.588 0.000 0.587) 0.831 1.958 ( 1.910 0.000 1.552) 2.461 1.980 ( 1.500 0.000 -0.118) 1.504 1.994 ( -2.441 0.000 -2.676) 3.622 2.163 ( 0.771 0.000 1.714) 1.880 2.176 ( -1.743 0.000 -0.599) 1.843 3.904 ( -0.804 0.000 0.148) 0.817 3.916 ( -0.347 0.000 0.075) 0.355 3.925 ( -0.689 0.000 -0.014) 0.689 3.927 ( -0.306 0.000 0.064) 0.313 3.985 ( 1.282 0.000 -1.082) 1.678 4.216 ( -0.488 0.000 1.086) 1.191 4.232 ( -1.488 0.000 0.164) 1.497 4.568 ( -5.492 0.000 0.969) 5.577 4.786 ( -0.627 0.000 0.196) 0.657 4.868 ( -0.376 0.000 2.248) 2.279 4.926 ( 0.578 0.000 -0.032) 0.578 4.953 ( 2.110 0.000 -1.243) 2.449 5.038 ( 0.352 0.000 0.241) 0.426 5.275 ( -0.719 0.000 -8.043) 8.075 5.383 ( 11.847 0.000 0.603) 11.862 5.407 ( 1.212 0.000 -2.421) 2.708 5.476 ( 2.973 0.000 -0.115) 2.976 5.570 ( 1.940 0.000 -0.029) 1.940 5.865 ( 0.545 0.000 -5.024) 5.054 5.959 ( -1.170 0.000 9.582) 9.653 6.336 ( -0.497 0.000 0.151) 0.519 6.391 ( -4.783 0.000 0.767) 4.844 6.450 ( 0.329 0.000 1.163) 1.209 6.527 ( -1.214 0.000 0.453) 1.296 6.810 ( -3.212 0.000 0.785) 3.306 6.836 ( -5.415 0.000 2.024) 5.781 6.919 ( -1.053 0.000 -3.675) 3.823 6.997 ( 1.352 0.000 0.410) 1.413 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 9.048 0.000 2.363) 9.352 0.446 ( 10.266 0.000 1.617) 10.393 0.621 ( 3.459 0.000 -2.562) 4.304 0.663 ( -3.835 0.000 0.426) 3.859 0.706 ( 1.070 0.000 3.121) 3.300 0.779 ( 0.922 0.000 -0.719) 1.169 0.789 ( 0.661 0.000 -2.917) 2.991 0.793 ( 8.098 0.000 -0.324) 8.104 0.836 ( -1.461 0.000 1.538) 2.121 0.842 ( -2.714 0.000 -0.006) 2.714 0.887 ( 3.123 0.000 2.410) 3.945 0.921 ( 1.764 0.000 -3.158) 3.617 0.930 ( -1.095 0.000 -1.451) 1.818 0.978 ( 0.374 0.000 0.837) 0.917 1.058 ( -1.232 0.000 1.355) 1.832 1.104 ( 3.862 0.000 -0.449) 3.888 1.111 ( 2.932 0.000 0.976) 3.090 1.135 ( -1.480 0.000 -0.866) 1.715 1.169 ( -0.289 0.000 0.995) 1.036 1.210 ( -0.816 0.000 0.312) 0.873 1.239 ( -0.817 0.000 -2.321) 2.461 1.277 ( -0.215 0.000 1.268) 1.286 1.313 ( 1.030 0.000 -0.151) 1.041 1.399 ( -0.282 0.000 0.761) 0.812 1.418 ( -0.818 0.000 1.397) 1.619 1.419 ( 1.498 0.000 -0.097) 1.501 1.430 ( 2.661 0.000 -2.023) 3.342 1.463 ( 1.347 0.000 -0.652) 1.497 1.490 ( 0.197 0.000 1.221) 1.237 1.544 ( -2.050 0.000 -1.702) 2.664 1.565 ( -0.604 0.000 -1.513) 1.629 1.622 ( -0.588 0.000 -0.466) 0.750 1.674 ( 1.752 0.000 -0.616) 1.857 1.688 ( 0.362 0.000 2.743) 2.767 1.712 ( 2.121 0.000 -0.037) 2.121 1.759 ( -1.979 0.000 0.475) 2.035 1.765 ( -1.950 0.000 -0.221) 1.962 1.811 ( 1.336 0.000 1.269) 1.843 1.898 ( -0.665 0.000 1.632) 1.763 1.903 ( -3.715 0.000 -2.546) 4.504 2.016 ( 1.980 0.000 -0.541) 2.052 2.019 ( 1.731 0.000 0.438) 1.786 2.128 ( -2.553 0.000 -0.731) 2.656 2.172 ( 0.001 0.000 1.032) 1.032 3.891 ( -0.326 0.000 0.233) 0.401 3.908 ( -0.373 0.000 0.087) 0.383 3.911 ( -0.611 0.000 -0.135) 0.625 3.917 ( -0.570 0.000 -0.020) 0.570 4.014 ( 1.411 0.000 -1.145) 1.817 4.205 ( -0.585 0.000 0.386) 0.700 4.209 ( -0.667 0.000 0.310) 0.735 4.477 ( -3.001 0.000 0.622) 3.065 4.796 ( 1.325 0.000 -1.582) 2.064 4.860 ( -0.744 0.000 3.782) 3.854 4.933 ( 0.138 0.000 0.451) 0.472 5.015 ( 3.519 0.000 -2.207) 4.154 5.049 ( 0.414 0.000 0.497) 0.647 5.250 ( -0.947 0.000 -3.067) 3.210 5.410 ( -0.886 0.000 -0.298) 0.935 5.496 ( 1.296 0.000 0.446) 1.370 5.627 ( 8.052 0.000 2.969) 8.582 5.632 ( 3.704 0.000 -0.739) 3.777 5.885 ( 2.009 0.000 -8.594) 8.826 5.941 ( -1.071 0.000 3.712) 3.864 6.277 ( -5.515 0.000 1.899) 5.833 6.321 ( -0.924 0.000 0.146) 0.936 6.462 ( 0.710 0.000 1.594) 1.745 6.468 ( -4.005 0.000 -0.521) 4.039 6.715 ( -5.805 0.000 0.668) 5.843 6.782 ( 0.207 0.000 1.432) 1.447 6.888 ( -1.283 0.000 -1.803) 2.213 7.016 ( 0.469 0.000 0.468) 0.663 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 0.000 -0.000) 0.000 0.562 ( -0.000 0.000 -0.000) 0.000 0.606 ( 0.000 0.000 -0.000) 0.000 0.639 ( -0.000 0.000 -0.000) 0.000 0.722 ( 0.000 0.000 -0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.786 ( -0.000 0.000 0.000) 0.000 0.787 ( 0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 -0.000) 0.000 0.819 ( 0.000 0.000 -0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 -0.000) 0.000 0.981 ( 0.000 0.000 -0.000) 0.000 1.002 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 -0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.181 ( -0.000 0.000 -0.000) 0.000 1.193 ( -0.000 0.000 -0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 -0.000) 0.000 1.263 ( 0.000 0.000 -0.000) 0.000 1.338 ( -0.000 0.000 -0.000) 0.000 1.380 ( 0.000 0.000 -0.000) 0.000 1.396 ( 0.000 0.000 -0.000) 0.000 1.441 ( 0.000 0.000 -0.000) 0.000 1.473 ( 0.000 0.000 -0.000) 0.000 1.478 ( 0.000 0.000 -0.000) 0.000 1.493 ( -0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 -0.000) 0.000 1.561 ( 0.000 0.000 -0.000) 0.000 1.615 ( 0.000 0.000 -0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 -0.000) 0.000 1.719 ( 0.000 0.000 -0.000) 0.000 1.735 ( 0.000 0.000 -0.000) 0.000 1.768 ( 0.000 0.000 -0.000) 0.000 1.827 ( 0.000 0.000 -0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 -0.000) 0.000 2.037 ( 0.000 0.000 -0.000) 0.000 2.045 ( 0.000 0.000 -0.000) 0.000 2.092 ( -0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 -0.000) 0.000 3.889 ( 0.000 0.000 -0.000) 0.000 3.903 ( 0.000 0.000 -0.000) 0.000 3.904 ( 0.000 0.000 -0.000) 0.000 3.910 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 -0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 -0.000) 0.000 4.448 ( 0.000 0.000 -0.000) 0.000 4.817 ( 0.000 0.000 -0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 -0.000) 0.000 5.053 ( 0.000 0.000 -0.000) 0.000 5.058 ( 0.000 0.000 -0.000) 0.000 5.238 ( 0.000 0.000 -0.000) 0.000 5.393 ( 0.000 0.000 -0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 -0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.908 ( 0.000 0.000 -0.000) 0.000 5.930 ( 0.000 0.000 -0.000) 0.000 6.216 ( 0.000 0.000 -0.000) 0.000 6.309 ( 0.000 0.000 -0.000) 0.000 6.416 ( 0.000 0.000 -0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.646 ( 0.000 0.000 -0.000) 0.000 6.790 ( 0.000 0.000 -0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 7.020 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.188 ( 0.000 9.586 0.000) 9.586 0.198 ( 0.000 9.988 0.000) 9.988 0.277 ( 0.000 13.741 0.000) 13.741 0.545 ( 0.000 1.037 0.000) 1.037 0.665 ( 0.000 0.459 0.000) 0.459 0.677 ( 0.000 0.380 0.000) 0.380 0.716 ( 0.000 1.165 0.000) 1.165 0.736 ( 0.000 -0.044 0.000) 0.044 0.823 ( 0.000 1.136 0.000) 1.136 0.870 ( 0.000 -0.864 0.000) 0.864 0.920 ( 0.000 0.376 0.000) 0.376 0.948 ( 0.000 -2.291 0.000) 2.291 0.956 ( 0.000 -0.787 0.000) 0.787 0.995 ( 0.000 0.797 0.000) 0.797 1.020 ( 0.000 -1.326 0.000) 1.326 1.076 ( 0.000 -3.063 0.000) 3.063 1.095 ( 0.000 0.625 0.000) 0.625 1.102 ( 0.000 1.022 0.000) 1.022 1.133 ( 0.000 2.410 0.000) 2.410 1.184 ( 0.000 -0.406 0.000) 0.406 1.286 ( 0.000 -0.674 0.000) 0.674 1.308 ( 0.000 0.460 0.000) 0.460 1.321 ( 0.000 -0.500 0.000) 0.500 1.352 ( 0.000 -1.434 0.000) 1.434 1.374 ( 0.000 -2.148 0.000) 2.148 1.409 ( 0.000 0.167 0.000) 0.167 1.430 ( 0.000 0.530 0.000) 0.530 1.442 ( 0.000 -0.415 0.000) 0.415 1.529 ( 0.000 -0.827 0.000) 0.827 1.534 ( 0.000 -0.538 0.000) 0.538 1.579 ( 0.000 -0.093 0.000) 0.093 1.609 ( 0.000 -0.906 0.000) 0.906 1.620 ( 0.000 -0.160 0.000) 0.160 1.664 ( 0.000 0.866 0.000) 0.866 1.719 ( 0.000 -0.225 0.000) 0.225 1.732 ( 0.000 -0.398 0.000) 0.398 1.858 ( 0.000 0.543 0.000) 0.543 1.891 ( 0.000 0.738 0.000) 0.738 1.898 ( 0.000 0.218 0.000) 0.218 1.909 ( 0.000 0.352 0.000) 0.352 1.961 ( 0.000 -0.128 0.000) 0.128 1.981 ( 0.000 -0.488 0.000) 0.488 2.153 ( 0.000 0.361 0.000) 0.361 2.192 ( 0.000 -0.242 0.000) 0.242 3.915 ( 0.000 0.085 0.000) 0.085 3.920 ( 0.000 -0.000 0.000) 0.000 3.930 ( 0.000 0.034 0.000) 0.034 3.931 ( 0.000 0.038 0.000) 0.038 3.994 ( 0.000 2.130 0.000) 2.130 4.214 ( 0.000 -0.755 0.000) 0.755 4.358 ( 0.000 0.139 0.000) 0.139 4.603 ( 0.000 -3.274 0.000) 3.274 4.815 ( 0.000 0.254 0.000) 0.254 4.906 ( 0.000 -0.770 0.000) 0.770 4.940 ( 0.000 0.325 0.000) 0.325 5.034 ( 0.000 -0.764 0.000) 0.764 5.054 ( 0.000 2.054 0.000) 2.054 5.169 ( 0.000 1.023 0.000) 1.023 5.221 ( 0.000 0.253 0.000) 0.253 5.356 ( 0.000 -2.234 0.000) 2.234 5.422 ( 0.000 0.884 0.000) 0.884 5.467 ( 0.000 1.589 0.000) 1.589 5.556 ( 0.000 0.292 0.000) 0.292 6.005 ( 0.000 -6.516 0.000) 6.516 6.311 ( 0.000 -1.459 0.000) 1.459 6.346 ( 0.000 0.432 0.000) 0.432 6.447 ( 0.000 0.689 0.000) 0.689 6.468 ( 0.000 2.536 0.000) 2.536 6.599 ( 0.000 -3.904 0.000) 3.904 6.910 ( 0.000 4.078 0.000) 4.078 6.927 ( 0.000 1.841 0.000) 1.841 7.199 ( 0.000 -5.359 0.000) 5.359 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 5.692 7.478 5.868) 11.079 0.307 ( 7.928 7.088 -0.861) 10.669 0.505 ( 16.506 4.865 1.787) 17.300 0.565 ( 2.542 0.842 -2.257) 3.502 0.671 ( 0.902 -0.225 1.715) 1.951 0.713 ( 0.822 1.010 0.016) 1.302 0.742 ( 3.943 1.237 -1.866) 4.534 0.753 ( 1.371 -0.120 0.266) 1.402 0.844 ( 0.354 -0.883 0.716) 1.191 0.870 ( -0.551 0.895 0.716) 1.272 0.900 ( -1.397 0.694 -0.231) 1.577 0.952 ( 0.128 0.562 0.389) 0.695 0.957 ( -0.626 0.389 -3.226) 3.309 0.980 ( 0.928 -0.761 -2.229) 2.531 1.022 ( 0.963 -1.935 -0.063) 2.162 1.073 ( -1.813 2.083 -0.533) 2.812 1.087 ( 0.902 -1.529 0.400) 1.820 1.128 ( 1.901 0.610 1.316) 2.392 1.157 ( 1.272 -1.026 0.562) 1.728 1.182 ( 0.798 -0.144 0.587) 1.001 1.270 ( -2.927 -0.255 -0.818) 3.050 1.278 ( -0.662 -0.369 -0.400) 0.857 1.310 ( -0.612 -1.029 0.741) 1.408 1.353 ( 0.589 -1.127 -0.827) 1.517 1.396 ( 0.983 -0.492 0.864) 1.399 1.414 ( 0.475 -0.023 -0.344) 0.586 1.424 ( -0.659 -0.751 0.350) 1.058 1.448 ( 1.053 0.271 -0.607) 1.245 1.499 ( -1.190 0.204 2.159) 2.474 1.568 ( -0.628 -0.402 -0.307) 0.807 1.590 ( -0.840 -0.820 -1.155) 1.647 1.608 ( 3.087 -0.543 -0.022) 3.134 1.623 ( 0.168 -0.396 -0.493) 0.655 1.658 ( 0.913 0.621 -0.891) 1.419 1.709 ( -0.870 -0.088 1.401) 1.652 1.757 ( 1.786 -0.636 0.795) 2.056 1.823 ( -2.408 0.705 -0.184) 2.516 1.840 ( -2.995 1.518 0.438) 3.386 1.898 ( 0.579 0.091 0.661) 0.884 1.949 ( 0.459 -0.705 -0.090) 0.846 1.981 ( 1.175 0.037 -0.331) 1.222 1.986 ( 0.521 -0.289 -1.377) 1.501 2.161 ( 0.442 -0.159 1.377) 1.455 2.174 ( -1.687 -0.188 -0.512) 1.773 3.904 ( -0.863 0.039 0.084) 0.868 3.916 ( -0.363 -0.065 0.054) 0.372 3.922 ( -0.626 -0.042 -0.046) 0.629 3.930 ( -0.328 0.086 0.062) 0.345 4.003 ( 0.881 1.734 -0.997) 2.185 4.209 ( -0.457 -0.784 0.369) 0.980 4.273 ( -3.690 2.789 0.072) 4.626 4.543 ( -4.771 -2.400 0.811) 5.401 4.795 ( -0.767 0.740 0.467) 1.163 4.864 ( -1.290 -0.327 0.907) 1.610 4.953 ( 0.914 0.602 0.043) 1.095 4.979 ( 0.886 3.949 0.297) 4.058 5.036 ( 0.537 -0.187 -0.070) 0.573 5.280 ( 0.081 0.496 -7.403) 7.420 5.348 ( 5.673 -2.537 0.771) 6.262 5.405 ( 7.659 -0.963 -2.547) 8.128 5.489 ( 1.901 1.220 -0.255) 2.273 5.573 ( 1.923 0.254 -0.100) 1.942 5.703 ( 11.363 -9.366 5.804) 15.827 5.958 ( -2.547 -3.431 0.235) 4.280 6.324 ( -1.248 -1.921 -0.074) 2.292 6.361 ( 0.535 -1.079 -0.702) 1.394 6.459 ( -0.209 1.627 0.840) 1.843 6.513 ( 0.421 -1.100 -0.852) 1.454 6.653 ( 6.412 -9.638 2.332) 11.809 6.832 ( -5.414 2.062 -2.083) 6.157 6.890 ( -4.437 3.038 1.127) 5.495 7.095 ( -6.183 -1.101 0.809) 6.333 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 7.328 4.254 3.414) 9.135 0.488 ( 9.219 3.983 0.307) 10.047 0.609 ( 2.204 -0.304 -2.224) 3.146 0.694 ( -0.973 1.692 -0.824) 2.118 0.700 ( 0.718 0.193 3.618) 3.694 0.773 ( 0.677 -0.867 0.811) 1.366 0.778 ( 3.139 0.048 -2.675) 4.124 0.810 ( -0.182 1.106 -1.028) 1.521 0.836 ( 1.160 1.392 0.929) 2.036 0.855 ( 0.548 -1.100 -0.209) 1.246 0.902 ( 1.689 1.970 0.158) 2.600 0.940 ( -1.274 1.425 -2.144) 2.873 0.949 ( 1.000 1.564 -0.927) 2.075 0.970 ( 0.771 -0.255 0.693) 1.068 1.042 ( -0.313 -1.558 1.304) 2.055 1.098 ( 3.259 -0.394 -0.092) 3.284 1.114 ( 2.789 -0.231 1.440) 3.147 1.131 ( -2.144 -0.340 -0.806) 2.315 1.166 ( 0.763 -0.125 0.597) 0.976 1.201 ( -0.607 -0.798 -0.433) 1.092 1.217 ( -1.834 -1.603 -1.313) 2.767 1.294 ( 0.289 1.046 1.623) 1.952 1.314 ( 1.928 0.257 -0.543) 2.019 1.384 ( 1.685 -1.919 -0.512) 2.604 1.396 ( -0.306 -0.596 0.764) 1.016 1.411 ( 1.104 -0.874 0.031) 1.408 1.432 ( 1.183 0.161 -0.636) 1.353 1.472 ( -0.306 0.472 0.525) 0.770 1.495 ( 0.398 0.272 0.716) 0.863 1.540 ( -2.087 -0.636 -0.753) 2.308 1.563 ( -0.555 -0.135 -1.743) 1.834 1.623 ( 0.172 0.111 -0.559) 0.595 1.659 ( 2.181 -0.750 -0.131) 2.310 1.696 ( -0.160 -0.176 1.516) 1.534 1.712 ( 2.641 0.292 -0.378) 2.684 1.767 ( -2.011 0.809 1.004) 2.389 1.779 ( -1.738 1.152 -0.211) 2.096 1.808 ( 1.115 -0.084 1.111) 1.576 1.897 ( -2.060 -0.235 -0.336) 2.101 1.903 ( -2.017 0.079 -0.675) 2.128 2.015 ( 1.776 -0.135 -0.395) 1.825 2.018 ( 1.656 -0.101 0.246) 1.677 2.128 ( -2.419 0.019 -0.641) 2.502 2.165 ( -0.177 -0.679 0.937) 1.171 3.889 ( -0.464 -0.120 0.171) 0.508 3.905 ( -0.646 -0.333 -0.116) 0.736 3.911 ( -0.329 0.175 0.086) 0.383 3.921 ( -0.491 0.162 -0.004) 0.517 4.022 ( 0.957 0.905 -1.083) 1.705 4.198 ( -0.559 -0.765 0.201) 0.968 4.228 ( -1.102 1.712 0.344) 2.066 4.461 ( -2.841 -1.610 0.566) 3.314 4.801 ( 1.153 0.497 -1.267) 1.784 4.850 ( -0.624 -0.626 2.699) 2.840 4.958 ( -0.053 1.873 0.960) 2.105 5.036 ( 3.381 1.948 -1.637) 4.232 5.049 ( 0.754 0.431 0.063) 0.870 5.262 ( -0.783 1.192 -2.890) 3.223 5.385 ( -0.119 -2.297 0.137) 2.305 5.505 ( 0.694 0.592 0.240) 0.943 5.600 ( 6.256 -2.316 3.181) 7.390 5.628 ( 3.200 -0.699 -1.894) 3.784 5.844 ( 5.040 -3.111 -4.277) 7.306 5.929 ( -0.627 -1.622 1.502) 2.298 6.272 ( -3.673 0.019 0.887) 3.779 6.352 ( -0.776 1.983 0.283) 2.149 6.449 ( -1.054 0.407 0.996) 1.506 6.490 ( -1.263 0.362 -0.336) 1.356 6.696 ( -2.207 -4.360 2.102) 5.319 6.773 ( -5.724 0.567 -2.561) 6.297 6.815 ( 3.731 -3.598 0.235) 5.189 7.001 ( -3.566 -2.847 1.117) 4.698 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 0.000 1.457 -0.000) 1.457 0.588 ( -0.000 2.402 -0.000) 2.402 0.642 ( 0.000 2.974 -0.000) 2.974 0.657 ( -0.000 1.812 -0.000) 1.812 0.730 ( 0.000 0.541 0.000) 0.541 0.749 ( -0.000 -1.386 -0.000) 1.386 0.778 ( 0.000 0.124 0.000) 0.124 0.781 ( 0.000 -0.217 -0.000) 0.217 0.828 ( 0.000 1.140 -0.000) 1.140 0.867 ( 0.000 2.822 -0.000) 2.822 0.918 ( 0.000 -1.567 0.000) 1.567 0.926 ( -0.000 -0.115 -0.000) 0.115 1.000 ( -0.243 0.024 -0.338) 0.417 1.000 ( 0.243 0.712 0.338) 0.825 1.031 ( 0.000 -0.652 0.000) 0.652 1.093 ( 0.000 0.794 -0.000) 0.794 1.130 ( 0.000 -2.293 0.000) 2.293 1.161 ( -0.000 -2.317 -0.000) 2.317 1.176 ( 0.000 -1.181 -0.000) 1.181 1.192 ( 0.000 0.179 -0.000) 0.179 1.222 ( 0.000 1.971 -0.000) 1.971 1.279 ( 0.000 1.057 0.000) 1.057 1.346 ( -0.000 0.666 -0.000) 0.666 1.382 ( 0.000 0.170 0.000) 0.170 1.388 ( 0.000 -0.525 -0.000) 0.525 1.438 ( 0.000 -0.584 0.000) 0.584 1.461 ( 0.000 -1.357 -0.000) 1.357 1.461 ( -0.000 -0.779 0.000) 0.779 1.496 ( 0.000 0.058 0.000) 0.058 1.513 ( 0.000 -0.886 0.000) 0.886 1.560 ( 0.000 0.033 -0.000) 0.033 1.628 ( 0.000 1.167 -0.000) 1.167 1.688 ( 0.000 0.313 0.000) 0.313 1.701 ( 0.000 -1.416 -0.000) 1.416 1.722 ( -0.000 1.761 -0.000) 1.761 1.742 ( 0.000 0.516 -0.000) 0.516 1.775 ( 0.000 0.668 -0.000) 0.668 1.835 ( 0.000 0.635 -0.000) 0.635 1.846 ( 0.000 -0.912 0.000) 0.912 1.883 ( 0.000 -0.099 -0.000) 0.099 2.036 ( 0.000 -0.182 -0.000) 0.182 2.041 ( 0.000 -0.384 -0.000) 0.384 2.095 ( -0.000 0.297 0.000) 0.297 2.162 ( 0.000 -0.872 -0.000) 0.872 3.885 ( 0.000 -0.262 -0.000) 0.262 3.898 ( 0.000 -0.369 -0.000) 0.369 3.908 ( 0.000 0.241 -0.000) 0.241 3.914 ( 0.000 0.226 -0.000) 0.226 4.033 ( 0.000 0.475 -0.000) 0.475 4.191 ( 0.000 -0.739 0.000) 0.739 4.218 ( 0.000 1.354 -0.000) 1.354 4.433 ( 0.000 -1.518 -0.000) 1.518 4.821 ( 0.000 0.396 -0.000) 0.396 4.840 ( 0.000 -0.581 -0.000) 0.581 4.957 ( 0.000 1.901 -0.000) 1.901 5.051 ( 0.000 -0.112 -0.000) 0.112 5.085 ( 0.000 2.725 -0.000) 2.725 5.252 ( 0.000 1.395 -0.000) 1.395 5.375 ( 0.000 -1.791 -0.000) 1.791 5.509 ( 0.000 0.130 0.000) 0.130 5.660 ( -0.000 -1.594 -0.000) 1.594 5.665 ( 0.000 -4.348 0.000) 4.348 5.913 ( 0.000 0.146 -0.000) 0.146 5.920 ( -0.000 -1.026 0.000) 1.026 6.221 ( 0.000 0.889 -0.000) 0.889 6.344 ( 0.000 2.838 -0.000) 2.838 6.431 ( 0.000 1.453 0.000) 1.453 6.478 ( 0.000 0.096 -0.000) 0.096 6.678 ( 0.000 2.936 -0.000) 2.936 6.701 ( 0.000 -7.200 0.000) 7.200 6.868 ( 0.000 -1.347 0.000) 1.347 6.955 ( 0.000 -6.285 0.000) 6.285 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 0.000 8.537 0.000) 8.537 0.381 ( 0.000 8.916 0.000) 8.916 0.508 ( 0.000 9.142 0.000) 9.142 0.597 ( 0.000 5.068 0.000) 5.068 0.675 ( 0.000 -1.034 0.000) 1.034 0.682 ( 0.000 1.100 0.000) 1.100 0.734 ( 0.000 0.051 0.000) 0.051 0.746 ( 0.000 1.838 0.000) 1.838 0.834 ( 0.000 -3.345 0.000) 3.345 0.850 ( 0.000 1.616 0.000) 1.616 0.897 ( 0.000 -2.031 0.000) 2.031 0.930 ( 0.000 0.247 0.000) 0.247 0.933 ( 0.000 -1.461 0.000) 1.461 0.982 ( 0.000 -4.885 0.000) 4.885 1.005 ( 0.000 -0.094 0.000) 0.094 1.035 ( 0.000 1.703 0.000) 1.703 1.115 ( 0.000 -0.311 0.000) 0.311 1.118 ( 0.000 1.578 0.000) 1.578 1.162 ( 0.000 0.200 0.000) 0.200 1.171 ( 0.000 -0.744 0.000) 0.744 1.277 ( 0.000 0.199 0.000) 0.199 1.298 ( 0.000 -1.561 0.000) 1.561 1.315 ( 0.000 -0.405 0.000) 0.405 1.330 ( 0.000 -1.724 0.000) 1.724 1.334 ( 0.000 -0.473 0.000) 0.473 1.399 ( 0.000 -1.738 0.000) 1.738 1.434 ( 0.000 0.314 0.000) 0.314 1.443 ( 0.000 0.937 0.000) 0.937 1.520 ( 0.000 -0.102 0.000) 0.102 1.521 ( 0.000 -0.722 0.000) 0.722 1.570 ( 0.000 -0.715 0.000) 0.715 1.583 ( 0.000 -1.601 0.000) 1.601 1.628 ( 0.000 1.022 0.000) 1.022 1.680 ( 0.000 0.803 0.000) 0.803 1.709 ( 0.000 -0.895 0.000) 0.895 1.722 ( 0.000 -0.558 0.000) 0.558 1.879 ( 0.000 1.531 0.000) 1.531 1.890 ( 0.000 0.189 0.000) 0.189 1.916 ( 0.000 0.273 0.000) 0.273 1.921 ( 0.000 1.137 0.000) 1.137 1.955 ( 0.000 -0.551 0.000) 0.551 1.967 ( 0.000 -0.951 0.000) 0.951 2.160 ( 0.000 0.412 0.000) 0.412 2.185 ( 0.000 -0.397 0.000) 0.397 3.917 ( 0.000 0.061 0.000) 0.061 3.919 ( 0.000 -0.082 0.000) 0.082 3.931 ( 0.000 0.063 0.000) 0.063 3.932 ( 0.000 0.093 0.000) 0.093 4.043 ( 0.000 2.758 0.000) 2.758 4.188 ( 0.000 -1.921 0.000) 1.921 4.369 ( 0.000 1.129 0.000) 1.129 4.529 ( 0.000 -4.019 0.000) 4.019 4.825 ( 0.000 0.783 0.000) 0.783 4.888 ( 0.000 -1.035 0.000) 1.035 4.951 ( 0.000 0.791 0.000) 0.791 5.017 ( 0.000 -1.013 0.000) 1.013 5.104 ( 0.000 2.984 0.000) 2.984 5.190 ( 0.000 1.025 0.000) 1.025 5.225 ( 0.000 0.100 0.000) 0.100 5.302 ( 0.000 -3.166 0.000) 3.166 5.459 ( 0.000 3.115 0.000) 3.115 5.499 ( 0.000 1.708 0.000) 1.708 5.560 ( 0.000 0.017 0.000) 0.017 5.854 ( 0.000 -8.679 0.000) 8.679 6.288 ( 0.000 -0.639 0.000) 0.639 6.353 ( 0.000 0.168 0.000) 0.168 6.455 ( 0.000 -0.072 0.000) 0.072 6.507 ( 0.000 -5.072 0.000) 5.072 6.563 ( 0.000 7.270 0.000) 7.270 6.953 ( 0.000 0.607 0.000) 0.607 6.979 ( 0.000 2.435 0.000) 2.435 7.075 ( 0.000 -6.901 0.000) 6.901 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 3.620 7.506 3.689) 9.113 0.451 ( 5.565 7.284 -0.899) 9.211 0.586 ( 3.503 3.248 -0.833) 4.850 0.636 ( 6.861 5.796 -0.695) 9.008 0.679 ( 0.714 0.880 2.151) 2.431 0.732 ( 2.750 -0.141 0.220) 2.762 0.750 ( 0.330 1.163 0.341) 1.256 0.761 ( 4.073 0.480 -0.939) 4.207 0.814 ( -0.492 -2.195 -2.239) 3.174 0.885 ( 0.712 0.071 -0.225) 0.751 0.917 ( -1.880 0.732 0.398) 2.056 0.938 ( 0.184 -0.856 1.070) 1.383 0.954 ( 4.621 0.257 -0.163) 4.631 0.970 ( 0.959 -3.295 1.566) 3.772 1.013 ( -0.100 1.740 -3.428) 3.845 1.052 ( 1.595 -0.665 -1.585) 2.345 1.103 ( -1.552 -0.175 0.752) 1.734 1.126 ( -0.375 -0.472 -0.959) 1.133 1.145 ( 0.114 -0.187 1.403) 1.420 1.175 ( 0.922 -0.500 0.157) 1.061 1.261 ( -1.658 -0.675 -0.916) 2.011 1.269 ( -1.839 -0.650 -0.497) 2.012 1.287 ( -0.059 -0.667 -0.004) 0.670 1.343 ( 0.391 -0.177 0.926) 1.020 1.386 ( 2.476 -0.973 0.120) 2.663 1.392 ( -0.213 -1.272 -0.607) 1.425 1.425 ( -1.059 0.655 1.210) 1.737 1.454 ( 1.857 0.395 0.203) 1.909 1.500 ( -0.591 -0.114 1.676) 1.780 1.551 ( -0.536 -1.173 0.562) 1.407 1.572 ( -0.593 -0.975 -0.900) 1.453 1.589 ( 2.177 -1.256 -0.013) 2.514 1.625 ( -0.341 0.733 -1.308) 1.538 1.677 ( 1.068 1.236 -0.683) 1.771 1.700 ( -0.782 -0.809 0.723) 1.338 1.745 ( 1.690 -0.673 0.519) 1.892 1.844 ( -2.219 1.372 -0.080) 2.610 1.870 ( -2.730 1.379 0.395) 3.084 1.900 ( 0.494 0.219 0.587) 0.798 1.936 ( -0.566 -0.791 -1.125) 1.487 1.979 ( 1.558 -0.170 -0.182) 1.578 1.983 ( 1.425 -0.212 -0.026) 1.441 2.159 ( -0.271 -0.088 0.778) 0.828 2.169 ( -1.527 -0.288 -0.330) 1.589 3.905 ( -0.909 0.101 0.053) 0.916 3.913 ( -0.558 -0.193 0.037) 0.592 3.924 ( -0.560 0.147 -0.049) 0.581 3.930 ( -0.322 -0.029 0.035) 0.325 4.045 ( 0.185 2.429 -0.725) 2.542 4.184 ( -0.385 -1.847 0.025) 1.887 4.320 ( -3.405 2.279 0.073) 4.098 4.486 ( -3.551 -3.296 0.517) 4.872 4.811 ( -0.667 0.899 0.654) 1.296 4.856 ( -1.478 -0.470 0.240) 1.570 4.966 ( 1.490 0.881 -0.304) 1.757 5.025 ( 0.615 -0.450 -0.004) 0.763 5.068 ( 0.346 4.259 0.869) 4.361 5.277 ( 2.620 -1.992 -2.641) 4.220 5.313 ( 1.864 0.077 -1.789) 2.585 5.375 ( 8.862 -1.750 -2.078) 9.269 5.514 ( 1.413 1.250 -0.632) 1.989 5.565 ( 5.436 -1.475 0.976) 5.716 5.608 ( 7.515 -0.443 5.713) 9.451 5.848 ( 0.195 -6.959 -1.473) 7.116 6.292 ( 0.141 -0.997 -0.617) 1.181 6.355 ( 0.269 -0.110 -0.267) 0.394 6.475 ( -2.251 -3.571 -1.374) 4.439 6.492 ( 1.889 -0.733 -3.295) 3.868 6.575 ( 1.616 3.636 5.736) 6.981 6.874 ( -6.112 2.021 -2.735) 6.994 6.931 ( -5.425 0.193 0.576) 5.459 7.017 ( -4.571 -5.100 2.412) 7.261 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 4.689 5.392 3.426) 7.924 0.578 ( 6.955 4.801 -0.651) 8.476 0.624 ( 1.473 1.863 -1.901) 3.042 0.692 ( 1.791 -0.162 2.165) 2.814 0.741 ( -1.237 1.486 -0.621) 2.031 0.755 ( 1.297 0.004 0.274) 1.326 0.794 ( 0.007 1.096 -2.101) 2.369 0.820 ( 2.733 -1.125 -0.480) 2.994 0.842 ( 0.518 0.907 -0.783) 1.306 0.872 ( -0.946 2.126 1.740) 2.906 0.916 ( 1.698 -0.962 -0.309) 1.976 0.927 ( -0.185 -1.408 0.945) 1.706 0.986 ( -0.343 1.614 -1.921) 2.532 1.000 ( -1.336 1.888 -0.529) 2.373 1.009 ( 1.979 -1.146 0.036) 2.287 1.078 ( -0.629 -2.626 2.372) 3.594 1.097 ( 2.288 -0.152 -2.288) 3.239 1.138 ( 0.131 0.359 -0.488) 0.620 1.147 ( 1.988 -1.626 -0.546) 2.626 1.190 ( -1.230 -0.489 0.312) 1.360 1.205 ( 0.125 0.808 0.367) 0.896 1.301 ( 1.529 -0.497 1.610) 2.275 1.321 ( 3.332 0.161 -0.860) 3.445 1.356 ( 1.636 -0.201 -0.543) 1.735 1.390 ( -0.414 -0.444 1.156) 1.306 1.401 ( 0.367 0.418 0.495) 0.744 1.432 ( 1.534 -0.436 -0.434) 1.652 1.471 ( -1.628 -0.577 0.615) 1.834 1.497 ( 0.201 -0.024 0.442) 0.486 1.518 ( -2.369 -1.306 0.092) 2.707 1.562 ( 0.214 0.177 -1.452) 1.478 1.631 ( 1.175 0.679 -0.566) 1.470 1.640 ( 2.649 -1.304 -0.104) 2.954 1.686 ( -0.226 -0.629 0.779) 1.026 1.723 ( 2.708 0.849 -0.603) 2.901 1.777 ( 0.653 -0.147 0.717) 0.981 1.803 ( -1.727 1.351 -0.052) 2.193 1.818 ( -1.646 1.129 0.890) 2.186 1.890 ( -2.401 -0.431 -1.474) 2.850 1.902 ( -1.533 -0.285 0.481) 1.632 2.010 ( 1.397 -0.364 -0.111) 1.448 2.014 ( 1.408 -0.360 0.066) 1.455 2.129 ( -2.020 0.086 -0.406) 2.062 2.150 ( -0.587 -0.738 0.675) 1.160 3.889 ( -0.605 0.062 0.089) 0.615 3.899 ( -0.665 -0.267 -0.050) 0.718 3.914 ( -0.322 0.141 0.039) 0.354 3.922 ( -0.438 -0.058 0.019) 0.442 4.049 ( 0.270 1.808 -0.783) 1.989 4.175 ( -0.452 -1.684 -0.052) 1.744 4.266 ( -1.752 2.160 0.370) 2.806 4.419 ( -2.557 -2.647 0.416) 3.704 4.814 ( 0.827 0.728 -0.691) 1.300 4.842 ( -0.390 -0.271 1.757) 1.820 4.990 ( 0.592 1.497 0.520) 1.692 5.043 ( 0.869 -0.131 -0.228) 0.908 5.107 ( 3.142 4.077 -0.858) 5.218 5.293 ( -0.212 1.737 -2.728) 3.241 5.332 ( 0.490 -2.814 1.166) 3.085 5.492 ( 1.058 -2.907 -0.372) 3.116 5.564 ( 3.074 -0.215 0.710) 3.162 5.616 ( 1.402 -0.454 -0.485) 1.551 5.795 ( 7.973 -1.656 -0.392) 8.153 5.880 ( 2.477 -3.170 0.599) 4.068 6.275 ( -1.949 -0.058 -0.117) 1.953 6.372 ( 1.474 -0.247 0.318) 1.528 6.425 ( -1.596 -4.044 -1.790) 4.701 6.499 ( -1.107 1.588 0.666) 2.047 6.629 ( 1.404 -0.327 1.787) 2.296 6.768 ( -1.880 -0.919 -0.820) 2.248 6.800 ( -5.920 0.405 -1.439) 6.105 6.919 ( -5.157 -4.573 2.222) 7.241 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 3.262 -0.000) 3.262 0.633 ( -0.000 1.756 -0.000) 1.756 0.692 ( 0.000 1.644 -0.000) 1.644 0.707 ( -0.000 3.134 0.000) 3.134 0.730 ( 0.000 -0.363 0.000) 0.363 0.747 ( -0.000 1.382 -0.000) 1.382 0.787 ( -0.000 0.656 -0.000) 0.656 0.795 ( 0.000 1.465 0.000) 1.465 0.852 ( 0.000 1.096 -0.000) 1.096 0.885 ( 0.000 -0.867 0.000) 0.867 0.909 ( 0.000 0.433 -0.000) 0.433 0.919 ( -0.000 -0.547 -0.000) 0.547 0.996 ( 0.000 -0.198 -0.000) 0.198 0.998 ( 0.000 -0.521 0.000) 0.521 1.019 ( 0.000 -1.278 0.000) 1.278 1.072 ( 0.000 -3.636 -0.000) 3.636 1.113 ( 0.000 1.392 -0.000) 1.392 1.136 ( 0.000 -0.077 0.000) 0.077 1.154 ( 0.000 -0.939 -0.000) 0.939 1.193 ( 0.000 -0.096 -0.000) 0.096 1.258 ( 0.000 1.641 -0.000) 1.641 1.297 ( -0.000 0.789 0.000) 0.789 1.357 ( 0.000 0.488 0.000) 0.488 1.381 ( 0.000 -0.585 0.000) 0.585 1.390 ( 0.000 0.711 -0.000) 0.711 1.422 ( -0.000 -0.428 0.000) 0.428 1.434 ( 0.000 -1.222 -0.000) 1.222 1.454 ( 0.000 -0.121 -0.000) 0.121 1.486 ( 0.000 -1.757 0.000) 1.757 1.493 ( 0.000 -0.333 -0.000) 0.333 1.565 ( 0.000 0.625 -0.000) 0.625 1.648 ( 0.000 0.308 0.000) 0.308 1.676 ( 0.000 -0.752 -0.000) 0.752 1.695 ( 0.000 0.235 -0.000) 0.235 1.755 ( -0.000 0.845 0.000) 0.845 1.760 ( 0.000 2.026 -0.000) 2.026 1.790 ( 0.000 0.804 -0.000) 0.804 1.824 ( 0.000 -1.295 -0.000) 1.295 1.844 ( 0.000 0.184 -0.000) 0.184 1.876 ( 0.000 -0.690 0.000) 0.690 2.029 ( 0.000 -0.486 -0.000) 0.486 2.030 ( 0.000 -0.714 -0.000) 0.714 2.103 ( 0.000 0.546 0.000) 0.546 2.143 ( 0.000 -0.988 -0.000) 0.988 3.883 ( 0.000 -0.007 -0.000) 0.007 3.892 ( 0.000 -0.234 -0.000) 0.234 3.911 ( 0.000 0.095 -0.000) 0.095 3.916 ( 0.000 -0.019 0.000) 0.019 4.052 ( 0.000 1.513 -0.000) 1.513 4.169 ( 0.000 -1.595 0.000) 1.595 4.249 ( 0.000 1.772 -0.000) 1.772 4.392 ( 0.000 -2.575 0.000) 2.575 4.831 ( 0.000 0.513 -0.000) 0.513 4.834 ( 0.000 -0.048 -0.000) 0.048 4.995 ( 0.000 1.918 -0.000) 1.918 5.052 ( 0.000 0.117 -0.000) 0.117 5.153 ( 0.000 3.954 -0.000) 3.954 5.289 ( 0.000 2.341 0.000) 2.341 5.330 ( 0.000 -2.660 0.000) 2.660 5.493 ( 0.000 -2.607 0.000) 2.607 5.590 ( 0.000 -2.106 -0.000) 2.106 5.630 ( 0.000 -1.433 0.000) 1.433 5.898 ( 0.000 -1.097 -0.000) 1.097 5.905 ( 0.000 -0.850 -0.000) 0.850 6.241 ( 0.000 0.591 -0.000) 0.591 6.403 ( 0.000 3.291 -0.000) 3.291 6.412 ( 0.000 -6.037 0.000) 6.037 6.469 ( -0.000 0.086 0.000) 0.086 6.628 ( 0.000 1.857 0.000) 1.857 6.728 ( 0.000 0.897 -0.000) 0.897 6.817 ( 0.000 -3.695 -0.000) 3.695 6.819 ( -0.000 -5.861 0.000) 5.861 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 6.591 0.000) 6.591 0.539 ( 0.000 7.306 0.000) 7.306 0.605 ( 0.000 -0.321 0.000) 0.321 0.623 ( 0.000 -2.211 0.000) 2.211 0.698 ( 0.000 0.300 0.000) 0.300 0.710 ( 0.000 -0.659 0.000) 0.659 0.748 ( 0.000 4.537 0.000) 4.537 0.774 ( 0.000 0.600 0.000) 0.600 0.777 ( 0.000 0.307 0.000) 0.307 0.869 ( 0.000 -5.639 0.000) 5.639 0.877 ( 0.000 -0.024 0.000) 0.024 0.885 ( 0.000 1.621 0.000) 1.621 0.901 ( 0.000 -1.974 0.000) 1.974 0.920 ( 0.000 -1.398 0.000) 1.398 1.026 ( 0.000 2.242 0.000) 2.242 1.079 ( 0.000 -2.475 0.000) 2.475 1.083 ( 0.000 2.350 0.000) 2.350 1.130 ( 0.000 -1.530 0.000) 1.530 1.157 ( 0.000 0.507 0.000) 0.507 1.165 ( 0.000 -0.144 0.000) 0.144 1.275 ( 0.000 -0.655 0.000) 0.655 1.282 ( 0.000 -1.456 0.000) 1.456 1.301 ( 0.000 2.091 0.000) 2.091 1.326 ( 0.000 0.109 0.000) 0.109 1.328 ( 0.000 -0.251 0.000) 0.251 1.351 ( 0.000 -2.781 0.000) 2.781 1.451 ( 0.000 1.063 0.000) 1.063 1.460 ( 0.000 0.429 0.000) 0.429 1.511 ( 0.000 -0.146 0.000) 0.146 1.517 ( 0.000 -0.407 0.000) 0.407 1.558 ( 0.000 -0.441 0.000) 0.441 1.559 ( 0.000 -0.686 0.000) 0.686 1.653 ( 0.000 1.505 0.000) 1.505 1.684 ( 0.000 -1.576 0.000) 1.576 1.696 ( 0.000 0.864 0.000) 0.864 1.711 ( 0.000 -0.672 0.000) 0.672 1.901 ( 0.000 0.896 0.000) 0.896 1.912 ( 0.000 1.661 0.000) 1.661 1.916 ( 0.000 -0.386 0.000) 0.386 1.936 ( 0.000 0.555 0.000) 0.555 1.939 ( 0.000 -1.135 0.000) 1.135 1.948 ( 0.000 -0.860 0.000) 0.860 2.168 ( 0.000 0.425 0.000) 0.425 2.177 ( 0.000 -0.457 0.000) 0.457 3.918 ( 0.000 0.008 0.000) 0.008 3.918 ( 0.000 -0.045 0.000) 0.045 3.933 ( 0.000 0.072 0.000) 0.072 3.933 ( 0.000 0.005 0.000) 0.005 4.095 ( 0.000 2.592 0.000) 2.592 4.144 ( 0.000 -2.518 0.000) 2.518 4.403 ( 0.000 2.382 0.000) 2.382 4.458 ( 0.000 -3.294 0.000) 3.294 4.844 ( 0.000 1.138 0.000) 1.138 4.867 ( 0.000 -1.177 0.000) 1.177 4.970 ( 0.000 1.208 0.000) 1.208 4.995 ( 0.000 -1.269 0.000) 1.269 5.164 ( 0.000 3.146 0.000) 3.146 5.203 ( 0.000 -0.035 0.000) 0.035 5.224 ( 0.000 -0.118 0.000) 0.118 5.241 ( 0.000 -2.765 0.000) 2.765 5.526 ( 0.000 1.981 0.000) 1.981 5.551 ( 0.000 5.541 0.000) 5.541 5.552 ( 0.000 -0.876 0.000) 0.876 5.688 ( 0.000 -8.177 0.000) 8.177 6.295 ( 0.000 1.470 0.000) 1.470 6.337 ( 0.000 -2.191 0.000) 2.191 6.440 ( 0.000 -1.083 0.000) 1.083 6.445 ( 0.000 -0.792 0.000) 0.792 6.731 ( 0.000 9.559 0.000) 9.559 6.904 ( 0.000 -7.560 0.000) 7.560 6.988 ( 0.000 -0.166 0.000) 0.166 6.998 ( 0.000 -0.250 0.000) 0.250 ======================= Grid point 22 (14/40) ======================= q-point: ( 0.17 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 2.227 5.697 2.362) 6.557 0.575 ( 3.491 5.039 -0.604) 6.159 0.645 ( 2.759 1.166 -0.066) 2.995 0.654 ( 0.991 -2.397 1.511) 3.002 0.719 ( 1.862 0.518 -2.795) 3.398 0.738 ( 3.081 1.168 -1.090) 3.470 0.761 ( 2.585 -0.199 -0.888) 2.741 0.773 ( 0.640 -0.565 -1.541) 1.762 0.797 ( 1.847 2.977 1.964) 4.017 0.865 ( -0.119 -3.600 1.770) 4.014 0.890 ( 1.051 -0.571 0.055) 1.198 0.911 ( 1.272 -1.361 -0.263) 1.881 0.956 ( 2.786 1.101 1.193) 3.224 0.969 ( 4.588 0.177 0.433) 4.612 1.030 ( 0.731 1.131 -1.237) 1.829 1.066 ( -1.405 -1.321 -0.455) 1.981 1.076 ( -0.192 0.789 -1.068) 1.342 1.110 ( -1.246 -1.504 -1.688) 2.581 1.148 ( -0.616 0.515 1.099) 1.361 1.162 ( 0.136 -0.800 0.241) 0.846 1.252 ( -1.857 -0.093 -0.382) 1.898 1.256 ( -1.665 -0.485 -0.052) 1.735 1.295 ( 0.729 1.325 -1.035) 1.832 1.328 ( 1.636 -1.675 -0.888) 2.504 1.368 ( 1.393 -0.140 0.655) 1.546 1.375 ( 1.633 -0.693 0.820) 1.954 1.446 ( -0.796 1.249 0.703) 1.639 1.462 ( 0.422 -0.032 0.680) 0.801 1.499 ( -0.354 0.506 1.301) 1.440 1.524 ( -0.404 -1.637 1.073) 1.998 1.560 ( 0.181 -0.007 -0.579) 0.607 1.569 ( 1.183 -0.778 0.026) 1.416 1.646 ( -0.450 1.401 -1.153) 1.870 1.675 ( -0.543 -1.413 -0.333) 1.550 1.706 ( 1.219 1.329 -0.265) 1.823 1.729 ( 1.479 -1.041 0.047) 1.809 1.871 ( -2.171 1.363 -0.270) 2.578 1.887 ( -2.490 0.101 -0.137) 2.496 1.905 ( 0.004 0.456 0.400) 0.607 1.919 ( -0.622 -0.839 -0.387) 1.114 1.976 ( 1.696 -0.110 0.328) 1.731 1.978 ( 1.559 -0.270 0.123) 1.587 2.159 ( -0.886 0.125 0.264) 0.933 2.163 ( -1.254 -0.287 -0.074) 1.289 3.907 ( -0.828 0.112 0.037) 0.836 3.910 ( -0.700 -0.148 0.033) 0.717 3.927 ( -0.509 0.138 -0.038) 0.529 3.929 ( -0.425 -0.102 0.008) 0.437 4.092 ( -0.164 2.519 -0.378) 2.552 4.141 ( -0.250 -2.473 -0.129) 2.489 4.367 ( -2.912 2.678 0.245) 3.964 4.423 ( -2.936 -3.119 0.319) 4.295 4.829 ( -0.762 0.911 0.534) 1.302 4.845 ( -1.108 -0.719 0.282) 1.351 4.987 ( 1.495 1.212 -0.355) 1.958 5.009 ( 1.217 -1.071 -0.364) 1.661 5.147 ( 0.763 3.927 0.949) 4.111 5.219 ( 1.614 -3.523 0.457) 3.902 5.330 ( 4.284 1.007 -2.485) 5.053 5.348 ( 7.111 -1.033 -1.606) 7.363 5.535 ( 1.491 0.929 -0.616) 1.862 5.548 ( 2.986 -0.423 0.334) 3.034 5.633 ( 5.429 2.773 3.255) 6.911 5.719 ( 3.152 -5.963 0.590) 6.771 6.290 ( -0.510 0.980 -0.271) 1.137 6.330 ( -0.840 -2.630 0.732) 2.856 6.434 ( -0.413 0.369 -2.769) 2.824 6.462 ( 1.502 -1.863 -2.848) 3.719 6.705 ( -2.194 8.022 2.944) 8.822 6.853 ( -4.562 -6.783 0.878) 8.221 6.916 ( -5.760 2.041 -1.068) 6.204 6.957 ( -4.298 -1.954 1.350) 4.911 ======================= Grid point 23 (15/40) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 2.481 3.794 2.057) 4.978 0.644 ( 2.122 0.654 0.933) 2.409 0.667 ( 2.185 2.285 -0.817) 3.265 0.692 ( 1.938 0.082 0.679) 2.055 0.746 ( 0.843 0.819 -1.318) 1.766 0.778 ( 1.550 -1.737 -1.992) 3.064 0.786 ( 1.180 1.896 -0.881) 2.401 0.825 ( 0.142 -0.829 -0.303) 0.894 0.845 ( 1.872 0.367 -0.147) 1.913 0.871 ( 0.349 -2.109 2.064) 2.971 0.910 ( 0.501 1.667 0.237) 1.756 0.932 ( -0.065 0.829 0.696) 1.084 0.970 ( -0.211 -0.653 0.818) 1.067 1.006 ( -1.329 -2.570 0.896) 3.028 1.028 ( -0.974 1.223 -2.057) 2.584 1.037 ( -1.523 -0.101 -0.466) 1.596 1.098 ( 1.890 0.184 -2.590) 3.211 1.110 ( 1.885 -1.211 -1.741) 2.838 1.157 ( 1.154 0.931 0.635) 1.613 1.176 ( 0.528 -0.954 0.868) 1.394 1.234 ( 1.717 1.924 0.485) 2.624 1.273 ( 3.013 -2.005 0.215) 3.625 1.336 ( 2.087 1.600 0.570) 2.691 1.367 ( 2.274 -0.499 0.401) 2.363 1.379 ( -0.052 0.472 1.131) 1.227 1.408 ( 1.662 -1.769 -0.651) 2.513 1.425 ( -0.877 1.587 0.154) 1.820 1.453 ( -1.597 -1.259 0.168) 2.041 1.496 ( -0.631 0.039 0.305) 0.702 1.501 ( -1.842 -0.499 0.116) 1.912 1.576 ( 1.269 1.275 -0.254) 1.817 1.607 ( 2.043 -1.779 0.347) 2.731 1.651 ( 1.438 1.104 -0.561) 1.897 1.671 ( 0.692 -0.940 0.137) 1.175 1.744 ( 2.256 1.163 -0.570) 2.602 1.765 ( 1.818 -0.957 -0.152) 2.060 1.828 ( -2.088 1.034 -0.058) 2.330 1.836 ( -2.532 0.346 0.371) 2.582 1.884 ( -2.257 0.044 -0.750) 2.379 1.893 ( -1.885 -0.618 0.473) 2.039 2.004 ( 1.144 -0.169 0.070) 1.158 2.006 ( 1.178 -0.348 0.067) 1.230 2.132 ( -1.468 0.237 -0.064) 1.489 2.139 ( -1.018 -0.454 0.305) 1.155 3.891 ( -0.637 0.177 0.035) 0.663 3.895 ( -0.638 -0.212 0.001) 0.672 3.916 ( -0.388 0.137 0.013) 0.412 3.919 ( -0.425 -0.153 0.017) 0.452 4.089 ( -0.087 2.326 -0.388) 2.360 4.135 ( -0.276 -2.335 -0.173) 2.358 4.311 ( -2.181 2.583 0.332) 3.397 4.364 ( -2.381 -2.874 0.311) 3.745 4.827 ( 0.458 0.635 0.051) 0.784 4.837 ( 0.037 -0.338 0.956) 1.015 5.017 ( 1.182 1.266 0.087) 1.734 5.036 ( 1.238 -0.667 -0.226) 1.424 5.186 ( 2.604 3.999 -0.497) 4.798 5.259 ( 1.780 -3.593 -0.227) 4.017 5.351 ( -0.333 3.080 -0.712) 3.178 5.419 ( 0.492 -3.910 -0.817) 4.025 5.581 ( 1.450 1.361 0.047) 1.989 5.604 ( 0.938 -0.918 -0.084) 1.315 5.786 ( 7.966 0.718 0.969) 8.057 5.820 ( 5.890 -2.720 0.811) 6.538 6.269 ( -1.615 0.101 -0.356) 1.657 6.304 ( -1.514 -3.738 1.523) 4.311 6.431 ( 0.937 2.700 -3.728) 4.697 6.488 ( 0.853 -2.622 -2.451) 3.690 6.673 ( -0.858 4.075 3.757) 5.608 6.755 ( -4.368 -3.525 1.003) 5.702 6.796 ( -4.800 2.259 -0.556) 5.334 6.851 ( -5.425 -2.808 0.306) 6.116 ======================= Grid point 24 (16/40) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 0.000 1.778 0.000) 1.778 0.652 ( -0.000 0.335 -0.000) 0.335 0.711 ( 0.000 0.828 0.000) 0.828 0.724 ( 0.000 -0.334 0.000) 0.334 0.760 ( -0.000 2.002 0.000) 2.002 0.780 ( 0.000 0.404 0.000) 0.404 0.799 ( -0.000 1.438 0.000) 1.438 0.819 ( 0.000 0.390 -0.000) 0.390 0.862 ( 0.000 0.159 0.000) 0.159 0.871 ( 0.000 -0.635 0.000) 0.635 0.914 ( 0.000 0.525 -0.000) 0.525 0.917 ( 0.000 0.377 -0.000) 0.377 0.977 ( 0.000 -1.519 -0.000) 1.519 0.982 ( 0.000 -1.742 0.000) 1.742 1.004 ( 0.000 0.073 -0.000) 0.073 1.013 ( 0.000 -1.369 0.000) 1.369 1.130 ( 0.000 0.323 -0.000) 0.323 1.139 ( 0.000 -0.636 0.000) 0.636 1.157 ( 0.000 1.790 -0.000) 1.790 1.185 ( 0.000 -0.912 -0.000) 0.912 1.288 ( 0.000 1.523 -0.000) 1.523 1.308 ( -0.000 -0.031 0.000) 0.031 1.362 ( 0.000 -0.645 -0.000) 0.645 1.365 ( -0.000 -0.104 0.000) 0.104 1.400 ( 0.000 0.746 0.000) 0.746 1.422 ( 0.000 -0.272 0.000) 0.272 1.426 ( 0.000 0.298 -0.000) 0.298 1.437 ( 0.000 -1.553 0.000) 1.553 1.469 ( 0.000 0.444 0.000) 0.444 1.483 ( 0.000 -0.725 -0.000) 0.725 1.588 ( 0.000 1.730 0.000) 1.730 1.625 ( 0.000 -1.904 -0.000) 1.904 1.684 ( 0.000 0.811 -0.000) 0.811 1.695 ( 0.000 -0.267 -0.000) 0.267 1.775 ( -0.000 1.145 0.000) 1.145 1.791 ( -0.000 0.797 0.000) 0.797 1.800 ( 0.000 -0.959 -0.000) 0.959 1.801 ( 0.000 0.205 -0.000) 0.205 1.846 ( 0.000 0.281 0.000) 0.281 1.859 ( 0.000 -0.954 0.000) 0.954 2.018 ( 0.000 -0.335 -0.000) 0.335 2.019 ( 0.000 -0.391 0.000) 0.391 2.115 ( 0.000 0.610 0.000) 0.610 2.127 ( 0.000 -0.694 -0.000) 0.694 3.884 ( 0.000 0.159 -0.000) 0.159 3.888 ( 0.000 -0.183 -0.000) 0.183 3.913 ( 0.000 0.081 -0.000) 0.081 3.915 ( 0.000 -0.119 0.000) 0.119 4.088 ( 0.000 2.181 -0.000) 2.181 4.132 ( 0.000 -2.205 0.000) 2.205 4.288 ( 0.000 2.374 -0.000) 2.374 4.339 ( 0.000 -2.816 0.000) 2.816 4.836 ( 0.000 0.183 -0.000) 0.183 4.837 ( -0.000 0.143 0.000) 0.143 5.029 ( 0.000 1.561 -0.000) 1.561 5.050 ( 0.000 -0.502 -0.000) 0.502 5.223 ( 0.000 3.123 -0.000) 3.123 5.276 ( 0.000 -2.561 -0.000) 2.561 5.346 ( 0.000 3.298 0.000) 3.298 5.419 ( 0.000 -4.216 0.000) 4.216 5.585 ( 0.000 0.803 0.000) 0.803 5.605 ( 0.000 -1.148 0.000) 1.148 5.884 ( 0.000 -0.206 -0.000) 0.206 5.889 ( 0.000 -0.638 -0.000) 0.638 6.242 ( 0.000 0.333 -0.000) 0.333 6.288 ( 0.000 -4.878 0.000) 4.878 6.463 ( 0.000 2.236 -0.000) 2.236 6.476 ( -0.000 0.356 0.000) 0.356 6.688 ( -0.000 -1.664 -0.000) 1.664 6.690 ( 0.000 1.403 0.000) 1.403 6.753 ( 0.000 -1.049 0.000) 1.049 6.778 ( -0.000 -1.151 -0.000) 1.151 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.235 ( 2.832 0.000 9.980) 10.374 0.289 ( 4.153 0.000 12.161) 12.851 0.392 ( 0.084 0.000 13.137) 13.137 0.445 ( -0.437 0.000 -3.445) 3.473 0.532 ( -2.622 0.000 -8.997) 9.372 0.719 ( -0.155 0.000 -1.030) 1.041 0.728 ( 0.643 0.000 0.969) 1.163 0.743 ( -1.023 0.000 -10.147) 10.199 0.760 ( -0.165 0.000 4.927) 4.929 0.860 ( 2.571 0.000 0.106) 2.573 0.900 ( -0.643 0.000 -1.684) 1.802 0.912 ( -2.314 0.000 -0.441) 2.356 0.955 ( -0.007 0.000 0.726) 0.726 0.995 ( -0.266 0.000 1.430) 1.455 1.016 ( -0.397 0.000 -3.742) 3.763 1.033 ( -2.111 0.000 -1.943) 2.869 1.102 ( 1.411 0.000 3.277) 3.568 1.118 ( 1.781 0.000 0.199) 1.792 1.142 ( -0.279 0.000 -2.484) 2.500 1.143 ( 0.682 0.000 0.181) 0.706 1.287 ( -0.683 0.000 0.653) 0.945 1.311 ( 0.864 0.000 -0.482) 0.989 1.352 ( 4.066 0.000 0.690) 4.124 1.358 ( -4.768 0.000 -0.314) 4.778 1.404 ( -0.221 0.000 0.789) 0.819 1.417 ( 1.017 0.000 -0.301) 1.061 1.426 ( 0.037 0.000 1.289) 1.290 1.453 ( -1.669 0.000 -0.402) 1.717 1.545 ( 0.362 0.000 1.379) 1.426 1.569 ( 3.355 0.000 1.875) 3.843 1.570 ( -1.049 0.000 -0.674) 1.247 1.605 ( -2.293 0.000 -1.154) 2.567 1.639 ( -0.804 0.000 2.003) 2.158 1.655 ( -1.162 0.000 0.294) 1.198 1.682 ( 1.364 0.000 -2.086) 2.492 1.698 ( 0.943 0.000 -2.897) 3.047 1.884 ( -1.095 0.000 2.232) 2.486 1.898 ( 1.175 0.000 1.263) 1.725 1.903 ( 3.205 0.000 1.149) 3.405 1.939 ( -1.825 0.000 -0.886) 2.029 1.952 ( -2.268 0.000 -2.398) 3.301 1.954 ( 0.524 0.000 -0.779) 0.938 2.170 ( 1.302 0.000 1.256) 1.809 2.190 ( -0.717 0.000 -0.459) 0.851 3.915 ( 0.064 0.000 0.085) 0.106 3.918 ( -0.015 0.000 -0.131) 0.132 3.931 ( 0.142 0.000 0.077) 0.162 3.931 ( -0.122 0.000 0.004) 0.122 4.022 ( -1.337 0.000 4.551) 4.744 4.162 ( 1.000 0.000 -6.794) 6.867 4.493 ( 1.001 0.000 0.929) 1.366 4.539 ( 0.556 0.000 -3.741) 3.782 4.830 ( 1.217 0.000 1.895) 2.252 4.883 ( -1.130 0.000 -2.398) 2.651 4.941 ( -0.131 0.000 0.337) 0.362 4.942 ( 0.566 0.000 0.884) 1.050 5.176 ( 5.904 0.000 8.772) 10.574 5.220 ( -9.195 0.000 -0.205) 9.198 5.221 ( -4.037 0.000 2.016) 4.512 5.346 ( -1.300 0.000 -3.428) 3.666 5.467 ( -0.085 0.000 2.068) 2.070 5.529 ( -0.088 0.000 -2.383) 2.385 5.893 ( -7.066 0.000 3.026) 7.686 6.027 ( 19.439 0.000 -8.782) 21.331 6.357 ( -5.032 0.000 2.231) 5.504 6.413 ( 0.906 0.000 -2.295) 2.467 6.463 ( -4.707 0.000 4.621) 6.596 6.523 ( 2.370 0.000 -1.193) 2.653 6.769 ( 1.403 0.000 3.481) 3.753 6.842 ( -0.483 0.000 -2.048) 2.104 6.909 ( -1.307 0.000 0.621) 1.447 6.941 ( 1.044 0.000 -2.170) 2.408 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 5.617 0.000 7.708) 9.538 0.400 ( 3.441 0.000 1.359) 3.700 0.464 ( 4.702 0.000 2.597) 5.372 0.568 ( 5.133 0.000 -8.763) 10.156 0.597 ( 13.696 0.000 8.155) 15.940 0.717 ( 0.036 0.000 0.614) 0.615 0.745 ( 0.111 0.000 -0.408) 0.423 0.752 ( 3.604 0.000 -9.226) 9.905 0.776 ( 1.323 0.000 4.119) 4.327 0.874 ( -0.268 0.000 -3.613) 3.623 0.879 ( -1.293 0.000 0.484) 1.380 0.928 ( -1.972 0.000 1.821) 2.684 0.971 ( 4.343 0.000 1.068) 4.472 0.977 ( -2.094 0.000 -1.151) 2.390 1.008 ( 1.564 0.000 2.972) 3.358 1.027 ( 1.943 0.000 -0.759) 2.086 1.117 ( -0.376 0.000 -1.287) 1.341 1.123 ( -0.990 0.000 -0.798) 1.272 1.159 ( 2.331 0.000 -1.489) 2.766 1.176 ( 2.358 0.000 -0.612) 2.436 1.250 ( -4.849 0.000 -0.222) 4.854 1.275 ( -0.719 0.000 -0.348) 0.799 1.324 ( 0.757 0.000 -0.974) 1.233 1.358 ( -1.840 0.000 1.337) 2.274 1.416 ( -1.685 0.000 -1.111) 2.019 1.434 ( 0.252 0.000 0.948) 0.981 1.434 ( 0.909 0.000 0.327) 0.966 1.458 ( 2.341 0.000 2.586) 3.489 1.543 ( -2.574 0.000 -2.516) 3.600 1.553 ( -0.289 0.000 2.178) 2.197 1.556 ( -0.266 0.000 -0.024) 0.267 1.631 ( -0.722 0.000 -0.825) 1.096 1.636 ( 3.150 0.000 0.682) 3.223 1.641 ( 0.642 0.000 1.706) 1.823 1.701 ( 0.700 0.000 -1.325) 1.498 1.742 ( 3.011 0.000 -2.330) 3.808 1.839 ( -2.645 0.000 0.807) 2.765 1.863 ( -3.613 0.000 2.128) 4.193 1.910 ( -2.810 0.000 -3.710) 4.654 1.924 ( 1.099 0.000 1.801) 2.110 1.978 ( 3.226 0.000 0.082) 3.227 1.983 ( 1.586 0.000 0.640) 1.710 2.160 ( -1.973 0.000 -0.801) 2.130 2.188 ( 0.148 0.000 0.424) 0.449 3.908 ( -0.596 0.000 0.222) 0.636 3.911 ( -0.588 0.000 -0.480) 0.759 3.924 ( -0.545 0.000 0.095) 0.553 3.928 ( -0.406 0.000 0.020) 0.406 4.013 ( 0.116 0.000 3.775) 3.777 4.168 ( 0.260 0.000 -5.079) 5.085 4.366 ( -7.367 0.000 6.064) 9.542 4.473 ( -5.017 0.000 -5.519) 7.458 4.823 ( -1.242 0.000 2.498) 2.790 4.865 ( 0.282 0.000 -3.520) 3.531 4.948 ( 0.863 0.000 0.053) 0.865 4.975 ( 2.155 0.000 1.418) 2.580 5.142 ( -1.054 0.000 9.905) 9.961 5.164 ( 1.242 0.000 -3.281) 3.508 5.363 ( 1.921 0.000 -0.238) 1.936 5.421 ( 11.073 0.000 2.369) 11.323 5.500 ( 3.632 0.000 2.482) 4.399 5.551 ( 2.134 0.000 -1.449) 2.579 5.767 ( -4.838 0.000 -3.669) 6.072 6.122 ( -6.127 0.000 2.972) 6.810 6.363 ( 4.095 0.000 -7.509) 8.553 6.381 ( -3.165 0.000 -0.878) 3.285 6.440 ( 1.357 0.000 5.432) 5.599 6.552 ( -0.766 0.000 1.364) 1.564 6.782 ( -2.948 0.000 -2.193) 3.674 6.792 ( -2.865 0.000 -2.907) 4.081 6.879 ( -0.624 0.000 1.934) 2.033 6.972 ( 1.598 0.000 -1.938) 2.512 ======================= Grid point 51 (19/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 5.751 0.000 4.799) 7.490 0.505 ( 7.027 0.000 -4.424) 8.304 0.575 ( 5.355 0.000 6.168) 8.168 0.642 ( 2.539 0.000 -6.429) 6.912 0.704 ( -2.220 0.000 1.046) 2.454 0.712 ( -2.544 0.000 -1.907) 3.180 0.779 ( -2.955 0.000 -0.662) 3.028 0.808 ( 4.353 0.000 2.082) 4.825 0.829 ( 0.642 0.000 -3.380) 3.441 0.871 ( 0.964 0.000 3.823) 3.942 0.885 ( -0.708 0.000 0.586) 0.919 0.910 ( 5.346 0.000 -1.545) 5.564 0.965 ( 2.718 0.000 2.770) 3.881 0.994 ( 0.048 0.000 -1.228) 1.229 1.077 ( 0.807 0.000 0.379) 0.891 1.080 ( -2.452 0.000 0.166) 2.458 1.108 ( 2.547 0.000 -1.045) 2.754 1.137 ( 6.233 0.000 1.135) 6.335 1.164 ( -3.111 0.000 -0.962) 3.256 1.195 ( -1.334 0.000 -1.577) 2.066 1.213 ( 1.128 0.000 -0.218) 1.149 1.278 ( 1.874 0.000 0.298) 1.898 1.330 ( -1.269 0.000 0.316) 1.308 1.360 ( 2.651 0.000 -2.399) 3.575 1.383 ( -0.691 0.000 -0.738) 1.011 1.412 ( -4.290 0.000 -1.507) 4.546 1.449 ( 1.203 0.000 1.387) 1.836 1.452 ( 0.759 0.000 -0.078) 0.763 1.531 ( -0.295 0.000 1.457) 1.486 1.548 ( -0.593 0.000 2.035) 2.120 1.560 ( 0.593 0.000 0.304) 0.667 1.618 ( -1.635 0.000 0.350) 1.672 1.656 ( 3.335 0.000 -0.983) 3.477 1.711 ( 2.820 0.000 -0.217) 2.829 1.715 ( 0.844 0.000 0.247) 0.879 1.782 ( -3.005 0.000 0.813) 3.113 1.790 ( -2.217 0.000 0.999) 2.432 1.809 ( 1.865 0.000 -0.712) 1.996 1.840 ( -3.087 0.000 -2.468) 3.953 1.935 ( -1.061 0.000 1.501) 1.838 2.010 ( 1.423 0.000 0.009) 1.423 2.029 ( 1.589 0.000 0.254) 1.610 2.121 ( -1.417 0.000 0.149) 1.424 2.177 ( -1.098 0.000 -0.625) 1.263 3.898 ( -0.371 0.000 0.316) 0.487 3.900 ( -0.297 0.000 -0.608) 0.677 3.912 ( -0.535 0.000 0.222) 0.579 3.916 ( -0.658 0.000 -0.096) 0.665 4.033 ( 1.396 0.000 3.111) 3.410 4.166 ( -0.012 0.000 -3.750) 3.750 4.276 ( -2.603 0.000 4.583) 5.271 4.384 ( -2.717 0.000 -5.840) 6.441 4.811 ( -0.183 0.000 2.580) 2.586 4.880 ( 1.086 0.000 -4.306) 4.441 4.975 ( 1.805 0.000 -0.247) 1.822 5.003 ( 0.195 0.000 2.460) 2.467 5.138 ( -1.037 0.000 10.319) 10.371 5.205 ( 3.005 0.000 -4.539) 5.444 5.403 ( 1.783 0.000 1.636) 2.420 5.508 ( 0.833 0.000 0.850) 1.190 5.593 ( 1.648 0.000 -0.982) 1.918 5.672 ( 2.322 0.000 -10.100) 10.364 5.714 ( 6.464 0.000 4.485) 7.867 6.013 ( -4.967 0.000 2.843) 5.723 6.313 ( -2.786 0.000 1.918) 3.382 6.373 ( -0.377 0.000 -3.090) 3.113 6.495 ( 2.072 0.000 5.339) 5.727 6.501 ( -3.478 0.000 2.753) 4.436 6.662 ( -6.595 0.000 -4.056) 7.742 6.743 ( -1.590 0.000 -5.041) 5.286 6.888 ( 0.668 0.000 2.461) 2.550 6.990 ( 0.276 0.000 -2.263) 2.280 ======================= Grid point 52 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -3.259 0.000 2.852) 4.331 0.586 ( 0.210 0.000 2.022) 2.033 0.633 ( -1.993 0.000 -0.722) 2.120 0.645 ( 0.123 0.000 -1.030) 1.037 0.668 ( -0.909 0.000 -3.566) 3.679 0.696 ( 3.255 0.000 3.226) 4.582 0.717 ( 3.087 0.000 -3.593) 4.737 0.798 ( -1.726 0.000 -4.071) 4.422 0.853 ( 1.197 0.000 2.968) 3.201 0.889 ( -0.175 0.000 -0.467) 0.499 0.904 ( 0.893 0.000 4.181) 4.275 0.972 ( -0.557 0.000 -1.103) 1.236 1.012 ( -2.576 0.000 1.382) 2.923 1.020 ( 1.708 0.000 0.480) 1.774 1.037 ( 0.895 0.000 0.712) 1.144 1.083 ( 1.269 0.000 -1.412) 1.898 1.099 ( -1.796 0.000 0.049) 1.797 1.152 ( -1.432 0.000 -2.301) 2.710 1.192 ( 2.072 0.000 0.170) 2.079 1.197 ( -3.118 0.000 -0.248) 3.128 1.227 ( 2.259 0.000 0.668) 2.356 1.245 ( -1.916 0.000 -1.228) 2.276 1.342 ( 0.287 0.000 0.344) 0.448 1.354 ( -0.943 0.000 -1.417) 1.702 1.378 ( 1.265 0.000 0.509) 1.363 1.418 ( 0.698 0.000 -2.468) 2.565 1.472 ( 0.415 0.000 0.313) 0.520 1.473 ( 0.767 0.000 -0.155) 0.783 1.527 ( -0.737 0.000 1.062) 1.293 1.531 ( 1.068 0.000 0.511) 1.184 1.585 ( 1.377 0.000 1.299) 1.893 1.598 ( -0.644 0.000 -0.227) 0.682 1.706 ( -2.435 0.000 1.127) 2.684 1.719 ( 1.318 0.000 0.851) 1.568 1.738 ( -0.231 0.000 0.940) 0.968 1.743 ( -0.930 0.000 0.893) 1.289 1.764 ( 2.158 0.000 -0.420) 2.199 1.773 ( -1.747 0.000 -2.869) 3.359 1.877 ( 3.309 0.000 0.411) 3.335 1.879 ( -3.384 0.000 -0.162) 3.388 2.038 ( -0.709 0.000 0.093) 0.715 2.041 ( 0.890 0.000 -0.208) 0.914 2.114 ( 0.804 0.000 1.683) 1.865 2.153 ( -0.883 0.000 -1.509) 1.748 3.892 ( -0.315 0.000 0.239) 0.395 3.899 ( 0.233 0.000 -0.342) 0.414 3.905 ( -0.084 0.000 0.152) 0.174 3.909 ( 0.096 0.000 -0.112) 0.147 4.064 ( 1.020 0.000 3.175) 3.335 4.156 ( -0.584 0.000 -3.997) 4.040 4.251 ( -0.478 0.000 3.900) 3.929 4.353 ( 0.150 0.000 -5.332) 5.335 4.813 ( -0.101 0.000 2.112) 2.114 4.889 ( 0.190 0.000 -3.823) 3.828 4.988 ( -1.860 0.000 3.419) 3.892 5.014 ( 1.578 0.000 -1.164) 1.960 5.109 ( -2.428 0.000 7.677) 8.052 5.279 ( 4.564 0.000 -3.043) 5.485 5.426 ( -0.078 0.000 4.897) 4.898 5.504 ( -1.050 0.000 -0.686) 1.254 5.601 ( -0.750 0.000 -3.327) 3.411 5.637 ( -1.625 0.000 -5.254) 5.500 5.910 ( 8.697 0.000 0.080) 8.697 5.920 ( -4.312 0.000 -0.761) 4.379 6.274 ( -1.947 0.000 4.631) 5.023 6.373 ( 0.417 0.000 -1.808) 1.855 6.465 ( 0.675 0.000 3.989) 4.046 6.498 ( -2.643 0.000 6.245) 6.781 6.591 ( 1.539 0.000 -3.371) 3.706 6.710 ( -1.182 0.000 -6.897) 6.997 6.908 ( 1.070 0.000 2.965) 3.152 6.982 ( -0.614 0.000 -3.022) 3.083 ======================= Grid point 53 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( -9.163 0.000 3.849) 9.939 0.495 ( -8.014 0.000 5.282) 9.597 0.569 ( -3.391 0.000 -4.657) 5.761 0.672 ( 3.666 0.000 0.872) 3.768 0.735 ( -0.113 0.000 2.522) 2.524 0.746 ( -1.265 0.000 -5.568) 5.710 0.752 ( 0.914 0.000 -0.639) 1.115 0.786 ( 1.919 0.000 -2.304) 2.998 0.825 ( -10.559 0.000 3.147) 11.018 0.843 ( -3.811 0.000 -1.083) 3.962 0.887 ( 1.369 0.000 2.100) 2.507 0.964 ( -0.021 0.000 -1.795) 1.795 0.971 ( 1.519 0.000 0.739) 1.689 1.006 ( -3.151 0.000 0.493) 3.189 1.047 ( 2.022 0.000 1.173) 2.338 1.052 ( 0.029 0.000 -0.326) 0.328 1.109 ( -1.816 0.000 0.742) 1.962 1.151 ( 1.827 0.000 1.292) 2.238 1.169 ( -3.700 0.000 -0.603) 3.749 1.178 ( 0.183 0.000 -2.134) 2.142 1.231 ( 0.184 0.000 -1.957) 1.966 1.280 ( 0.161 0.000 1.030) 1.043 1.327 ( -1.678 0.000 0.731) 1.831 1.349 ( 0.924 0.000 -2.239) 2.422 1.385 ( 0.146 0.000 -0.935) 0.946 1.397 ( 0.704 0.000 -0.696) 0.990 1.455 ( -1.223 0.000 0.307) 1.261 1.470 ( -0.994 0.000 -0.288) 1.035 1.539 ( -0.597 0.000 2.632) 2.699 1.562 ( 1.166 0.000 0.369) 1.223 1.589 ( 1.020 0.000 -3.156) 3.317 1.614 ( 1.427 0.000 1.411) 2.007 1.647 ( -2.788 0.000 -0.383) 2.814 1.692 ( -1.567 0.000 0.957) 1.836 1.738 ( -2.074 0.000 2.470) 3.226 1.744 ( -1.044 0.000 -1.692) 1.988 1.785 ( 2.331 0.000 -0.050) 2.332 1.790 ( 1.675 0.000 1.754) 2.425 1.857 ( 1.559 0.000 -2.174) 2.675 1.945 ( 2.516 0.000 0.916) 2.678 2.013 ( -1.031 0.000 -0.182) 1.047 2.028 ( -1.915 0.000 0.340) 1.945 2.140 ( -0.313 0.000 -1.470) 1.503 2.152 ( 2.204 0.000 1.295) 2.557 3.890 ( 0.250 0.000 0.185) 0.311 3.904 ( 0.342 0.000 -0.232) 0.413 3.913 ( 0.688 0.000 0.154) 0.705 3.917 ( 0.520 0.000 -0.113) 0.532 4.072 ( -0.655 0.000 3.819) 3.875 4.141 ( -0.230 0.000 -5.314) 5.319 4.265 ( 1.684 0.000 4.643) 4.939 4.379 ( 2.968 0.000 -4.895) 5.725 4.807 ( -0.567 0.000 1.632) 1.728 4.885 ( -0.036 0.000 -3.389) 3.389 4.947 ( -1.998 0.000 4.143) 4.599 5.020 ( -1.094 0.000 -0.401) 1.165 5.074 ( -1.240 0.000 4.211) 4.390 5.357 ( 2.142 0.000 -5.932) 6.307 5.427 ( 0.631 0.000 10.513) 10.532 5.466 ( -2.648 0.000 -2.623) 3.727 5.562 ( -2.290 0.000 -4.486) 5.037 5.587 ( -3.428 0.000 -0.467) 3.460 5.835 ( -3.759 0.000 -5.600) 6.745 6.036 ( 2.581 0.000 2.948) 3.918 6.257 ( 1.292 0.000 2.524) 2.835 6.374 ( 0.093 0.000 -2.684) 2.686 6.482 ( 0.688 0.000 7.421) 7.453 6.520 ( 2.257 0.000 3.244) 3.952 6.660 ( 4.550 0.000 -2.044) 4.987 6.697 ( 1.685 0.000 -5.557) 5.807 6.934 ( 1.022 0.000 2.414) 2.621 6.966 ( -0.625 0.000 -3.562) 3.616 ======================= Grid point 54 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( -4.740 0.000 7.668) 9.015 0.356 ( -6.374 0.000 9.551) 11.483 0.495 ( -3.236 0.000 -5.827) 6.665 0.517 ( -14.087 0.000 8.417) 16.410 0.654 ( -5.891 0.000 -6.491) 8.766 0.731 ( -0.091 0.000 0.125) 0.155 0.735 ( -1.237 0.000 1.890) 2.259 0.758 ( -0.157 0.000 3.421) 3.424 0.770 ( -1.588 0.000 -5.453) 5.679 0.828 ( 1.834 0.000 -1.415) 2.317 0.931 ( 1.621 0.000 1.145) 1.985 0.937 ( -2.798 0.000 0.057) 2.799 0.963 ( -0.545 0.000 -3.106) 3.153 1.022 ( 1.373 0.000 -2.069) 2.483 1.033 ( -3.953 0.000 -0.320) 3.966 1.070 ( -1.805 0.000 -1.610) 2.419 1.079 ( -0.468 0.000 2.559) 2.601 1.102 ( 1.298 0.000 2.769) 3.058 1.129 ( -1.826 0.000 -2.519) 3.111 1.157 ( -0.716 0.000 -0.485) 0.865 1.269 ( 3.093 0.000 -1.607) 3.486 1.286 ( 1.297 0.000 -0.303) 1.332 1.304 ( -0.479 0.000 0.754) 0.894 1.378 ( 1.675 0.000 -0.983) 1.942 1.397 ( 0.661 0.000 0.431) 0.790 1.429 ( -1.179 0.000 1.220) 1.697 1.442 ( -1.319 0.000 0.169) 1.330 1.473 ( 3.532 0.000 1.048) 3.684 1.505 ( -1.351 0.000 1.829) 2.274 1.573 ( -2.633 0.000 -1.716) 3.143 1.576 ( 0.341 0.000 -0.069) 0.348 1.630 ( -0.209 0.000 0.969) 0.991 1.639 ( 1.492 0.000 -1.555) 2.155 1.671 ( -0.836 0.000 0.477) 0.962 1.682 ( -2.232 0.000 2.089) 3.057 1.716 ( -1.262 0.000 -3.433) 3.658 1.837 ( 2.867 0.000 0.821) 2.982 1.844 ( 2.709 0.000 1.932) 3.327 1.890 ( 1.222 0.000 -0.229) 1.244 1.950 ( -0.875 0.000 -0.117) 0.883 1.980 ( -2.433 0.000 -0.147) 2.437 2.008 ( -0.981 0.000 -1.013) 1.410 2.144 ( 0.940 0.000 0.301) 0.987 2.187 ( 0.972 0.000 0.389) 1.047 3.903 ( 0.891 0.000 0.148) 0.903 3.913 ( 0.450 0.000 -0.186) 0.487 3.926 ( 0.338 0.000 -0.073) 0.346 3.927 ( 0.532 0.000 0.162) 0.556 4.051 ( -1.642 0.000 4.496) 4.786 4.144 ( 1.087 0.000 -6.728) 6.815 4.347 ( 6.605 0.000 6.683) 9.396 4.465 ( 5.479 0.000 -4.240) 6.928 4.804 ( 0.405 0.000 1.727) 1.774 4.886 ( 0.424 0.000 -2.765) 2.797 4.931 ( 0.119 0.000 2.565) 2.568 4.975 ( -2.790 0.000 0.581) 2.850 5.076 ( 1.550 0.000 3.842) 4.143 5.342 ( -2.163 0.000 -6.373) 6.730 5.376 ( -6.718 0.000 -0.604) 6.745 5.442 ( -2.934 0.000 1.827) 3.457 5.504 ( -3.773 0.000 2.243) 4.389 5.537 ( 0.618 0.000 -0.160) 0.638 5.779 ( 1.499 0.000 -6.065) 6.247 6.014 ( -4.542 0.000 8.369) 9.522 6.338 ( 5.418 0.000 -3.213) 6.299 6.380 ( 0.506 0.000 -0.882) 1.017 6.512 ( 0.621 0.000 7.400) 7.426 6.518 ( -1.254 0.000 -1.305) 1.810 6.744 ( 2.994 0.000 -2.361) 3.813 6.783 ( 5.368 0.000 -1.146) 5.489 6.938 ( -1.142 0.000 0.883) 1.444 6.949 ( -0.785 0.000 -3.447) 3.535 ======================= Grid point 55 (23/40) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 3.123 5.106 7.377) 9.500 0.341 ( 3.342 4.691 9.883) 11.439 0.443 ( -2.102 2.731 -3.988) 5.270 0.493 ( 0.323 6.254 9.411) 11.304 0.555 ( -2.010 2.264 -7.472) 8.062 0.722 ( 0.233 0.265 0.287) 0.455 0.729 ( -0.212 0.253 0.129) 0.355 0.759 ( 0.074 0.170 2.045) 2.053 0.769 ( 0.276 2.032 -5.859) 6.208 0.871 ( 2.067 0.874 -0.033) 2.245 0.888 ( -0.986 -1.123 -1.828) 2.361 0.919 ( -1.508 0.423 -0.468) 1.634 0.950 ( -0.973 -0.494 0.451) 1.181 0.985 ( 0.106 -1.021 1.383) 1.722 1.002 ( -1.650 -1.126 -2.535) 3.227 1.035 ( 0.190 -0.075 -2.770) 2.777 1.098 ( -0.453 -0.708 0.784) 1.149 1.121 ( 1.193 -0.556 -0.787) 1.533 1.131 ( 1.165 0.634 0.709) 1.504 1.158 ( -0.192 1.095 -0.504) 1.221 1.284 ( -0.633 -0.239 0.396) 0.784 1.304 ( 1.185 -0.550 -0.664) 1.466 1.344 ( 1.866 -1.037 0.840) 2.295 1.352 ( -2.331 -0.843 -0.188) 2.486 1.376 ( -0.126 -1.816 0.571) 1.908 1.395 ( -0.018 -1.664 -0.817) 1.854 1.440 ( 0.726 0.481 1.016) 1.338 1.457 ( -1.337 0.154 -0.040) 1.346 1.542 ( -0.011 -0.504 1.252) 1.350 1.562 ( 2.738 -0.481 1.467) 3.143 1.567 ( 0.058 -0.180 0.113) 0.221 1.601 ( -1.929 -0.592 -1.027) 2.264 1.642 ( -0.860 -0.019 1.669) 1.877 1.656 ( -0.750 0.413 0.363) 0.930 1.689 ( 1.198 0.438 -2.146) 2.496 1.706 ( 0.708 0.678 -2.385) 2.579 1.885 ( -1.349 0.147 1.629) 2.120 1.898 ( 1.220 0.148 1.239) 1.745 1.901 ( 3.041 -0.116 0.282) 3.057 1.930 ( -1.619 -0.471 -0.118) 1.691 1.953 ( -2.230 0.138 -1.557) 2.723 1.955 ( 0.395 0.022 -0.651) 0.762 2.170 ( 1.110 -0.004 1.071) 1.543 2.187 ( -0.609 -0.220 -0.433) 0.779 3.916 ( -0.007 0.047 0.075) 0.088 3.919 ( 0.041 0.038 -0.129) 0.140 3.930 ( 0.070 -0.040 0.051) 0.095 3.931 ( -0.070 -0.038 -0.015) 0.081 4.051 ( -1.185 2.649 5.036) 5.812 4.200 ( 0.694 3.161 -6.722) 7.461 4.427 ( 0.066 -5.340 4.383) 6.909 4.512 ( 0.819 -2.704 -4.440) 5.263 4.834 ( 1.140 0.432 1.830) 2.199 4.882 ( -1.158 -0.062 -1.911) 2.235 4.946 ( -0.203 0.486 0.483) 0.715 4.960 ( 0.885 1.676 -0.873) 2.087 5.141 ( 1.018 -2.884 8.068) 8.628 5.217 ( -2.359 -0.084 -0.324) 2.383 5.227 ( -5.175 0.191 1.369) 5.356 5.319 ( -0.472 -2.731 -3.843) 4.738 5.477 ( -0.138 0.900 1.581) 1.825 5.527 ( 0.039 -0.208 -2.164) 2.175 5.734 ( 7.048 -10.292 10.505) 16.309 5.910 ( -0.761 -7.311 -6.760) 9.986 6.328 ( -1.406 -1.381 2.415) 3.117 6.390 ( 0.764 -1.802 -1.565) 2.506 6.449 ( -4.125 -1.089 2.995) 5.213 6.512 ( 2.438 -0.959 -0.928) 2.780 6.669 ( 2.359 -2.124 7.239) 7.905 6.823 ( -1.752 0.353 -5.538) 5.819 6.990 ( 0.574 4.505 3.369) 5.654 7.089 ( 0.532 3.461 -5.758) 6.739 ======================= Grid point 56 (24/40) ======================= q-point: ( 0.17 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 5.597 3.963 5.617) 8.865 0.418 ( 2.030 2.093 -3.088) 4.247 0.494 ( 5.405 3.099 4.964) 7.966 0.591 ( 4.757 2.635 -5.511) 7.742 0.631 ( 11.376 2.986 5.662) 13.053 0.723 ( 0.070 0.414 1.068) 1.147 0.752 ( 1.893 0.233 -1.043) 2.174 0.760 ( 0.381 1.192 -0.703) 1.435 0.797 ( 2.730 1.332 -2.426) 3.887 0.871 ( -0.633 -0.346 -1.620) 1.773 0.898 ( -0.500 1.480 -1.297) 2.031 0.910 ( -2.142 -0.789 1.895) 2.966 0.968 ( 2.858 -0.115 1.402) 3.185 0.984 ( 1.602 -0.279 -1.883) 2.488 0.998 ( 0.929 -0.613 2.192) 2.458 1.034 ( 1.175 0.853 -0.864) 1.690 1.081 ( -0.756 -2.511 -0.655) 2.703 1.133 ( -0.893 0.111 -1.336) 1.611 1.145 ( 1.544 -1.138 -1.004) 2.165 1.180 ( 2.301 0.225 -0.543) 2.374 1.248 ( -4.604 -0.279 -0.345) 4.625 1.268 ( -0.957 -0.444 -0.191) 1.072 1.321 ( -0.153 -0.521 -0.009) 0.543 1.355 ( -0.136 -0.165 0.250) 0.330 1.396 ( -0.467 -1.858 -0.667) 2.028 1.421 ( 0.718 -0.542 0.654) 1.112 1.446 ( 1.118 -0.315 1.033) 1.554 1.462 ( 1.017 0.873 1.419) 1.952 1.541 ( -2.329 -0.242 -1.936) 3.038 1.556 ( -0.005 -0.095 1.195) 1.199 1.562 ( 0.010 0.537 0.271) 0.601 1.611 ( -0.786 -1.170 0.395) 1.464 1.628 ( 2.179 -0.832 0.317) 2.354 1.656 ( 0.699 0.918 1.156) 1.634 1.702 ( 0.269 -0.121 -1.525) 1.554 1.740 ( 2.618 -0.156 -2.039) 3.322 1.841 ( -2.495 0.279 0.784) 2.630 1.868 ( -3.267 0.496 1.422) 3.598 1.903 ( -2.447 -0.452 -2.862) 3.792 1.923 ( 1.063 -0.050 1.553) 1.882 1.972 ( 3.145 -0.288 0.079) 3.159 1.987 ( 1.474 0.287 0.505) 1.584 2.160 ( -1.870 -0.003 -0.708) 1.999 2.184 ( -0.031 -0.453 0.427) 0.624 3.906 ( -0.761 -0.089 0.046) 0.768 3.913 ( -0.560 0.031 -0.236) 0.609 3.923 ( -0.520 -0.002 0.086) 0.527 3.929 ( -0.298 0.037 -0.015) 0.301 4.038 ( -0.380 2.363 4.197) 4.831 4.196 ( -0.313 2.519 -5.146) 5.738 4.335 ( -5.687 -2.780 5.842) 8.614 4.456 ( -4.411 -1.741 -5.473) 7.241 4.832 ( -0.990 0.803 2.417) 2.733 4.866 ( 0.374 0.087 -2.609) 2.638 4.950 ( 0.909 0.324 0.093) 0.970 4.992 ( 1.880 1.592 -0.114) 2.466 5.116 ( -0.445 -1.869 6.447) 6.727 5.182 ( 0.678 0.974 -1.471) 1.889 5.354 ( 2.540 -0.853 0.723) 2.775 5.403 ( 11.440 -1.686 2.203) 11.771 5.504 ( 2.651 0.537 1.902) 3.307 5.559 ( 2.823 0.631 -1.239) 3.147 5.734 ( -3.520 -2.582 -3.842) 5.815 5.980 ( 2.944 -11.746 1.016) 12.152 6.322 ( -0.649 -0.742 -0.080) 0.989 6.398 ( -0.899 -1.331 -1.887) 2.478 6.426 ( 2.611 -0.766 2.034) 3.397 6.540 ( -0.028 -1.394 1.831) 2.301 6.721 ( 1.641 -4.514 3.626) 6.018 6.764 ( -2.498 -0.062 -3.993) 4.710 6.899 ( -7.807 3.715 -0.367) 8.654 7.063 ( -2.593 2.272 -2.209) 4.095 ======================= Grid point 57 (25/40) ======================= q-point: ( 0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 5.649 3.313 2.898) 7.162 0.505 ( 6.557 0.930 -3.939) 7.706 0.601 ( 4.767 2.576 6.395) 8.382 0.672 ( 2.998 2.595 -5.102) 6.461 0.705 ( -2.712 0.466 1.107) 2.966 0.736 ( -1.562 1.647 -1.421) 2.679 0.772 ( -0.418 -0.251 -1.211) 1.305 0.811 ( 1.986 0.257 1.129) 2.299 0.843 ( -1.461 0.450 1.095) 1.880 0.866 ( 1.994 -0.212 -0.272) 2.024 0.885 ( 0.177 0.994 1.101) 1.493 0.926 ( 4.241 1.068 -0.504) 4.403 0.973 ( 1.422 0.108 0.642) 1.564 0.984 ( 0.360 -0.684 -0.001) 0.773 1.050 ( -1.266 -1.887 -0.696) 2.376 1.079 ( 0.549 -1.020 0.530) 1.274 1.105 ( 2.949 -0.266 -1.214) 3.200 1.135 ( 2.090 0.067 0.468) 2.143 1.174 ( 0.602 0.788 -0.487) 1.105 1.188 ( 0.881 -1.322 0.732) 1.749 1.192 ( -1.490 -0.818 -1.388) 2.195 1.283 ( 2.141 0.262 -1.030) 2.390 1.322 ( 0.688 -0.750 -0.248) 1.048 1.364 ( 0.523 0.414 -0.401) 0.778 1.383 ( -0.114 0.098 -0.777) 0.791 1.409 ( -3.445 -0.266 -1.230) 3.667 1.432 ( 0.695 -0.618 0.992) 1.360 1.478 ( 0.802 1.322 0.411) 1.600 1.526 ( -0.128 -0.340 0.844) 0.919 1.549 ( -1.290 -0.107 1.709) 2.144 1.560 ( 0.383 -0.006 0.696) 0.795 1.609 ( -0.102 -0.703 -0.365) 0.798 1.654 ( 2.242 -0.222 -0.142) 2.258 1.706 ( 1.555 -0.631 -0.588) 1.778 1.711 ( 2.101 -0.241 0.385) 2.150 1.786 ( -1.966 0.085 0.205) 1.978 1.793 ( -0.683 0.316 -0.341) 0.826 1.813 ( -0.445 0.560 0.460) 0.851 1.842 ( -2.613 0.287 -1.938) 3.266 1.933 ( -1.146 -0.285 1.295) 1.752 2.011 ( 1.326 0.081 0.083) 1.331 2.023 ( 1.678 -0.486 0.120) 1.752 2.122 ( -1.486 0.082 0.088) 1.491 2.170 ( -1.167 -0.661 -0.510) 1.435 3.893 ( -0.411 -0.263 -0.013) 0.489 3.900 ( -0.600 -0.182 -0.168) 0.649 3.913 ( -0.383 0.147 0.069) 0.416 3.920 ( -0.515 0.205 -0.013) 0.554 4.047 ( 0.920 1.420 3.411) 3.808 4.184 ( -0.423 1.633 -3.871) 4.222 4.263 ( -2.203 -1.331 4.395) 5.093 4.375 ( -2.552 -0.915 -5.566) 6.192 4.822 ( -0.203 1.032 2.706) 2.904 4.883 ( 1.131 0.332 -3.179) 3.391 4.982 ( 2.124 0.699 -0.483) 2.288 5.016 ( 0.126 1.223 1.349) 1.825 5.117 ( -0.646 -1.850 8.153) 8.385 5.214 ( 2.487 0.454 -4.673) 5.313 5.397 ( 1.488 -0.491 2.906) 3.301 5.509 ( 0.622 -0.242 0.404) 0.780 5.582 ( 1.244 -0.844 -0.383) 1.551 5.677 ( 0.494 0.406 -8.750) 8.774 5.698 ( 9.401 -1.053 4.119) 10.318 5.981 ( -2.285 -3.221 2.200) 4.520 6.291 ( -1.530 -1.393 0.606) 2.156 6.367 ( -1.715 -1.263 -1.949) 2.887 6.478 ( 0.841 -0.741 0.160) 1.132 6.530 ( -0.092 1.885 6.000) 6.289 6.689 ( -5.967 -1.748 -2.978) 6.895 6.710 ( -2.585 0.827 -2.790) 3.893 6.816 ( 2.123 -4.407 0.974) 4.988 6.994 ( -3.642 -1.435 -1.463) 4.179 ======================= Grid point 58 (26/40) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -5.435 1.003 2.577) 6.098 0.616 ( 2.188 2.731 2.008) 4.035 0.645 ( 3.441 0.288 -3.346) 4.808 0.666 ( -2.000 2.160 -1.760) 3.429 0.682 ( -1.150 2.351 1.500) 3.017 0.709 ( 0.593 1.649 1.555) 2.342 0.756 ( 2.617 2.818 -2.640) 4.665 0.802 ( -1.254 0.307 -2.038) 2.412 0.844 ( 1.642 -1.381 1.965) 2.909 0.865 ( -1.247 -0.455 -0.085) 1.330 0.923 ( 1.416 0.577 1.956) 2.482 0.968 ( -0.224 -0.366 0.290) 0.518 0.998 ( -2.123 -1.053 0.482) 2.419 1.017 ( 2.369 -1.010 0.952) 2.746 1.024 ( -0.103 -0.788 -0.769) 1.105 1.067 ( -0.907 -1.801 -2.914) 3.544 1.109 ( 0.220 1.226 1.876) 2.252 1.160 ( -0.637 0.647 -2.043) 2.236 1.187 ( 2.445 -0.689 0.404) 2.573 1.200 ( -1.856 -0.855 1.429) 2.493 1.206 ( -0.763 0.046 -0.512) 0.920 1.254 ( -1.647 0.197 -2.116) 2.689 1.345 ( 0.557 0.287 0.181) 0.652 1.360 ( -0.571 0.667 -1.337) 1.599 1.380 ( 0.414 0.204 0.273) 0.536 1.409 ( 1.131 -0.853 -2.066) 2.505 1.461 ( 1.538 -0.171 1.421) 2.101 1.482 ( -0.737 0.025 0.117) 0.747 1.524 ( -0.013 -0.221 1.086) 1.109 1.527 ( -0.184 -0.565 0.793) 0.991 1.584 ( 1.311 -0.104 1.090) 1.708 1.600 ( -0.349 0.351 -1.012) 1.126 1.700 ( 0.290 -0.633 0.768) 1.036 1.720 ( -1.732 -0.964 0.078) 1.983 1.730 ( 0.639 0.632 0.980) 1.330 1.755 ( -0.531 0.769 1.068) 1.419 1.766 ( 0.380 0.253 -1.585) 1.650 1.781 ( -0.615 0.663 -1.455) 1.713 1.876 ( 3.163 -0.145 0.549) 3.213 1.879 ( -2.949 -0.017 -0.145) 2.953 2.036 ( -0.358 -0.238 0.077) 0.437 2.039 ( 0.530 -0.273 -0.165) 0.619 2.112 ( 0.740 -0.105 1.377) 1.567 2.146 ( -0.830 -0.684 -1.334) 1.713 3.887 ( -0.255 -0.310 0.196) 0.447 3.894 ( 0.224 -0.371 -0.305) 0.529 3.909 ( -0.119 0.283 0.188) 0.360 3.914 ( 0.088 0.267 -0.120) 0.306 4.073 ( 0.952 0.875 3.497) 3.728 4.170 ( -0.578 1.226 -4.118) 4.335 4.243 ( -0.301 -0.859 3.883) 3.988 4.345 ( 0.053 -0.874 -5.193) 5.266 4.822 ( -0.196 0.963 2.309) 2.509 4.894 ( 0.189 0.496 -2.638) 2.690 4.995 ( -1.847 0.736 2.944) 3.553 5.027 ( 1.549 1.386 -1.762) 2.725 5.098 ( -1.683 -0.965 6.615) 6.894 5.272 ( 3.510 -1.041 -5.003) 6.199 5.416 ( 0.015 -0.690 5.603) 5.646 5.499 ( -1.051 -0.757 -1.493) 1.976 5.584 ( -0.635 -0.487 -0.481) 0.934 5.659 ( -1.119 1.118 -4.365) 4.643 5.890 ( 5.304 -1.429 0.346) 5.504 5.916 ( -1.770 -0.720 -1.131) 2.220 6.262 ( -1.873 -0.873 3.600) 4.151 6.346 ( 0.404 -1.888 -2.397) 3.078 6.487 ( 0.170 0.831 2.421) 2.565 6.533 ( -1.048 3.664 7.468) 8.384 6.587 ( -0.381 -1.567 -4.482) 4.764 6.699 ( 0.785 0.114 -4.335) 4.407 6.869 ( 1.282 -3.690 1.790) 4.297 6.927 ( -1.539 -5.220 -2.370) 5.935 ======================= Grid point 59 (27/40) ======================= q-point: (-0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( -8.471 2.453 2.678) 9.217 0.545 ( -6.888 4.093 4.379) 9.131 0.585 ( -3.800 1.776 -3.354) 5.371 0.688 ( 2.292 1.298 1.975) 3.292 0.729 ( -0.491 0.223 0.995) 1.132 0.739 ( 0.866 0.026 -1.298) 1.560 0.774 ( -1.527 1.115 -4.993) 5.339 0.812 ( -0.892 1.098 0.288) 1.443 0.821 ( -2.390 1.214 1.804) 3.231 0.852 ( -2.907 0.453 0.393) 2.968 0.911 ( -1.096 1.650 0.228) 1.994 0.956 ( -0.617 -0.748 -1.101) 1.467 0.968 ( 1.206 -0.307 0.113) 1.249 1.009 ( -2.245 -0.272 -1.571) 2.753 1.028 ( 0.880 -1.058 0.826) 1.605 1.050 ( 0.946 -0.215 1.351) 1.663 1.099 ( -2.230 -0.857 0.220) 2.400 1.151 ( 1.492 0.070 0.617) 1.616 1.161 ( -2.728 -0.338 -0.611) 2.815 1.184 ( -1.101 0.194 -1.116) 1.580 1.232 ( 0.173 -0.032 -2.578) 2.584 1.253 ( 0.650 -2.043 1.358) 2.538 1.335 ( -1.338 0.057 -0.218) 1.357 1.353 ( 0.083 0.666 -0.844) 1.078 1.378 ( 0.099 -0.478 -0.322) 0.585 1.397 ( 0.523 -0.050 -0.545) 0.757 1.449 ( -1.949 -0.565 0.130) 2.034 1.480 ( -0.094 0.765 0.434) 0.884 1.524 ( -1.349 -1.303 2.113) 2.825 1.550 ( 2.179 -0.808 0.168) 2.330 1.599 ( 0.488 0.551 -1.719) 1.870 1.604 ( 0.370 -0.502 0.133) 0.637 1.654 ( -1.844 0.237 -0.106) 1.862 1.687 ( -1.833 -0.673 0.787) 2.105 1.736 ( -1.938 -0.293 -0.169) 1.967 1.744 ( -1.336 0.350 0.639) 1.522 1.785 ( 2.634 0.343 0.046) 2.657 1.801 ( 1.698 0.856 1.257) 2.280 1.860 ( 1.311 0.344 -1.996) 2.413 1.941 ( 2.435 -0.382 0.819) 2.597 2.015 ( -1.109 0.074 -0.131) 1.119 2.023 ( -1.850 -0.475 0.186) 1.919 2.137 ( 0.012 -0.291 -1.226) 1.260 2.149 ( 2.130 -0.287 1.098) 2.413 3.888 ( 0.421 -0.107 0.129) 0.454 3.903 ( 0.541 -0.262 -0.253) 0.652 3.911 ( 0.454 0.141 0.147) 0.497 3.921 ( 0.451 0.163 -0.017) 0.480 4.083 ( -0.365 1.107 3.977) 4.145 4.160 ( 0.395 1.798 -5.202) 5.518 4.258 ( 1.528 -0.819 4.553) 4.871 4.368 ( 2.723 -1.114 -4.943) 5.752 4.814 ( -0.702 0.737 1.760) 2.033 4.889 ( -0.311 0.293 -1.574) 1.631 4.956 ( -1.679 0.938 2.498) 3.153 5.030 ( -1.314 1.079 -0.766) 1.865 5.074 ( -0.926 0.000 3.952) 4.059 5.318 ( 0.819 -3.442 -6.289) 7.216 5.425 ( 0.375 -0.165 8.480) 8.490 5.478 ( -0.527 0.657 -1.454) 1.681 5.551 ( -2.747 -0.127 -0.969) 2.916 5.611 ( -3.469 1.359 -2.489) 4.481 5.807 ( -5.989 -2.510 -4.812) 8.083 5.985 ( 0.408 -4.739 2.990) 5.619 6.259 ( 2.404 0.366 1.035) 2.643 6.367 ( 1.172 -0.464 -1.542) 1.992 6.467 ( -0.767 -0.869 2.167) 2.457 6.549 ( 0.347 1.309 5.775) 5.931 6.645 ( 4.490 -1.818 -1.765) 5.155 6.728 ( 2.737 2.711 -4.592) 5.994 6.838 ( -1.532 -5.022 0.464) 5.271 6.971 ( 3.858 -2.470 -0.380) 4.597 ======================= Grid point 60 (28/40) ======================= q-point: (-0.17 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( -3.815 4.615 5.417) 8.074 0.412 ( -7.042 4.711 6.958) 10.964 0.508 ( -3.162 1.583 -5.282) 6.356 0.579 ( -10.499 5.477 7.708) 14.130 0.666 ( -5.649 0.835 -4.956) 7.561 0.728 ( 0.248 0.324 3.403) 3.427 0.744 ( -1.597 0.777 0.142) 1.782 0.748 ( -0.414 -0.475 1.121) 1.286 0.786 ( -1.076 1.368 -5.025) 5.318 0.858 ( 0.635 2.254 -0.322) 2.363 0.923 ( -0.240 -0.336 0.266) 0.491 0.949 ( -1.692 0.164 -1.145) 2.050 0.955 ( 0.209 -0.932 -1.784) 2.024 1.011 ( -2.924 -1.901 0.448) 3.516 1.017 ( 0.386 -0.496 -2.438) 2.518 1.062 ( -2.169 -0.478 0.140) 2.225 1.078 ( 1.562 -0.046 0.171) 1.572 1.110 ( -0.134 0.535 0.241) 0.602 1.125 ( -1.370 -0.197 -1.313) 1.908 1.158 ( -0.379 0.351 0.180) 0.547 1.266 ( 2.967 -0.703 -1.593) 3.440 1.276 ( 1.600 -0.282 -0.315) 1.655 1.305 ( -1.022 -0.200 0.861) 1.351 1.368 ( 0.681 -1.110 -0.635) 1.448 1.390 ( 0.800 -0.902 -0.329) 1.250 1.415 ( -1.716 -0.972 1.270) 2.345 1.444 ( 0.210 -0.420 1.144) 1.237 1.472 ( 0.767 0.112 0.904) 1.191 1.499 ( 0.245 -0.294 1.421) 1.471 1.572 ( -0.016 -0.623 0.003) 0.623 1.574 ( -2.256 -0.173 -1.153) 2.539 1.621 ( -0.109 -0.744 0.439) 0.870 1.636 ( 0.765 -0.007 -0.723) 1.053 1.672 ( -0.452 -0.056 0.023) 0.456 1.686 ( -1.726 0.363 1.488) 2.308 1.714 ( -0.952 0.163 -2.472) 2.654 1.839 ( 2.552 0.317 0.694) 2.664 1.854 ( 2.829 0.905 1.476) 3.317 1.888 ( 1.061 -0.117 -0.384) 1.134 1.950 ( -0.991 -0.114 -0.351) 1.058 1.976 ( -2.262 -0.321 -0.350) 2.311 2.003 ( -1.062 -0.396 -0.438) 1.214 2.146 ( 0.979 0.201 0.267) 1.034 2.184 ( 0.999 -0.360 0.311) 1.107 3.904 ( 0.932 0.035 0.103) 0.938 3.913 ( 0.459 -0.033 -0.166) 0.489 3.924 ( 0.545 -0.026 0.031) 0.547 3.929 ( 0.290 0.047 0.039) 0.296 4.070 ( -1.134 1.936 4.647) 5.160 4.179 ( 1.753 2.966 -6.630) 7.472 4.327 ( 5.161 -1.966 6.280) 8.363 4.444 ( 4.881 -1.956 -4.609) 6.992 4.809 ( 0.376 0.548 1.708) 1.833 4.886 ( 0.297 -0.028 -1.133) 1.172 4.943 ( 0.189 1.193 0.562) 1.332 4.982 ( -2.745 0.907 0.499) 2.933 5.077 ( 1.157 -0.064 3.737) 3.912 5.297 ( -1.904 -3.379 -4.760) 6.140 5.383 ( -5.827 -0.207 -0.446) 5.848 5.456 ( -6.376 0.776 -2.158) 6.776 5.504 ( -1.256 0.111 4.216) 4.401 5.541 ( -0.264 0.371 -0.134) 0.475 5.656 ( -5.951 -8.740 0.185) 10.575 5.960 ( -2.248 -5.205 1.471) 5.857 6.326 ( 2.430 -0.774 -0.260) 2.564 6.383 ( 0.525 -0.334 -1.113) 1.275 6.466 ( 0.911 -1.854 0.305) 2.088 6.549 ( -2.582 0.413 2.112) 3.361 6.639 ( -1.592 -6.231 3.180) 7.175 6.827 ( 2.355 1.463 -3.708) 4.630 6.879 ( 7.267 2.542 1.135) 7.782 7.050 ( 3.502 0.997 -1.405) 3.902 ======================= Grid point 61 (29/40) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 1.861 7.831 3.338) 8.714 0.445 ( 1.343 5.702 5.814) 8.254 0.519 ( -1.197 5.277 -4.069) 6.770 0.593 ( -0.835 2.732 -4.498) 5.329 0.640 ( -0.239 6.454 6.046) 8.847 0.729 ( 0.196 0.278 2.294) 2.319 0.735 ( -0.123 0.415 0.138) 0.454 0.758 ( 0.514 -0.366 1.341) 1.482 0.808 ( -0.655 1.381 -2.834) 3.219 0.857 ( -0.760 -2.115 -3.654) 4.290 0.887 ( 1.592 0.565 1.453) 2.228 0.920 ( -0.551 -0.381 -0.355) 0.758 0.934 ( -0.595 -1.125 0.569) 1.394 0.954 ( 0.661 -2.059 0.353) 2.191 0.982 ( -1.949 -0.900 -1.596) 2.675 1.027 ( 1.128 -0.182 -2.895) 3.112 1.087 ( -1.373 -0.888 -0.934) 1.883 1.105 ( 0.535 -0.148 -1.053) 1.190 1.157 ( 0.805 1.656 1.944) 2.678 1.184 ( -0.962 1.251 -0.499) 1.655 1.279 ( -0.607 -0.095 0.407) 0.737 1.300 ( 1.539 -0.031 -0.873) 1.770 1.307 ( -1.304 -1.980 0.644) 2.456 1.322 ( 1.958 -2.080 -0.668) 2.933 1.351 ( -1.223 -1.040 0.698) 1.751 1.368 ( 0.078 -1.305 -1.261) 1.817 1.441 ( 0.170 -0.160 0.682) 0.721 1.456 ( 0.085 -0.174 -0.211) 0.287 1.529 ( 0.001 -0.591 1.131) 1.276 1.552 ( 2.495 -0.618 1.597) 3.026 1.560 ( -0.060 -0.674 -0.622) 0.919 1.583 ( -1.396 -1.068 -0.241) 1.775 1.644 ( -1.489 0.404 1.067) 1.876 1.669 ( 0.296 0.896 0.044) 0.945 1.690 ( 0.275 -0.305 -1.098) 1.172 1.715 ( 0.455 0.092 -1.453) 1.525 1.892 ( -0.447 0.645 0.619) 1.000 1.902 ( 1.530 0.518 0.988) 1.893 1.906 ( -0.046 0.436 0.050) 0.441 1.928 ( -0.922 0.167 -0.229) 0.964 1.952 ( 1.829 -0.271 -0.410) 1.894 1.953 ( -2.243 -0.226 -0.589) 2.330 2.170 ( 0.631 0.040 0.663) 0.916 2.182 ( -0.378 -0.311 -0.323) 0.587 3.917 ( -0.016 0.032 0.043) 0.056 3.919 ( 0.075 -0.038 -0.078) 0.115 3.930 ( 0.011 0.034 -0.042) 0.055 3.931 ( -0.045 0.016 -0.072) 0.086 4.110 ( -0.923 3.274 5.750) 6.681 4.254 ( 0.333 1.724 -2.783) 3.291 4.335 ( -0.271 -3.389 2.718) 4.353 4.449 ( 0.769 -3.515 -5.119) 6.257 4.845 ( 0.980 0.661 1.617) 2.003 4.879 ( -0.886 -0.320 -0.943) 1.333 4.961 ( -0.436 1.096 0.951) 1.515 5.000 ( 1.023 2.305 -2.748) 3.730 5.088 ( -0.294 -2.329 4.836) 5.376 5.203 ( -0.593 -2.025 -2.671) 3.404 5.230 ( -2.098 0.173 0.857) 2.273 5.260 ( -0.213 -2.356 -2.684) 3.578 5.498 ( -0.203 1.267 0.816) 1.521 5.524 ( -0.084 0.096 -0.823) 0.833 5.633 ( 5.537 -1.271 8.031) 9.837 5.788 ( -3.089 -5.254 -5.260) 8.051 6.311 ( -0.516 -0.390 2.026) 2.126 6.360 ( 1.018 -1.015 -0.523) 1.529 6.422 ( -1.933 -1.928 -0.330) 2.750 6.466 ( 0.002 -3.519 -2.372) 4.243 6.697 ( 1.984 4.548 7.894) 9.324 6.858 ( -1.688 2.866 -6.064) 6.916 7.030 ( 0.009 -0.563 2.448) 2.512 7.072 ( 1.327 -3.609 -0.896) 3.949 ======================= Grid point 62 (30/40) ======================= q-point: ( 0.17 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 4.051 6.118 2.352) 7.705 0.492 ( 1.629 5.281 -2.293) 5.983 0.571 ( 5.420 4.522 3.061) 7.694 0.659 ( 4.160 3.790 -3.713) 6.742 0.689 ( 5.351 2.363 3.697) 6.920 0.731 ( 0.365 0.366 1.473) 1.562 0.763 ( 1.942 0.450 0.594) 2.080 0.780 ( 1.971 1.144 1.989) 3.025 0.794 ( 0.668 -1.838 -0.363) 1.989 0.861 ( 0.400 -0.509 -3.630) 3.688 0.900 ( -1.306 -0.039 1.025) 1.661 0.938 ( 0.961 1.537 -1.102) 2.122 0.958 ( 1.135 -1.865 -0.214) 2.194 0.965 ( 1.462 -0.990 -1.466) 2.294 0.995 ( 3.978 0.626 1.238) 4.213 1.041 ( -0.524 -0.679 0.999) 1.317 1.050 ( -0.053 0.008 -2.515) 2.515 1.113 ( 0.578 -1.339 -0.713) 1.623 1.143 ( -1.595 0.575 -0.384) 1.738 1.185 ( 1.331 0.332 0.081) 1.374 1.239 ( -3.317 -0.442 -0.489) 3.382 1.264 ( -1.224 -0.051 0.150) 1.235 1.304 ( -1.130 -1.008 0.943) 1.784 1.353 ( 1.336 -1.860 -0.141) 2.295 1.355 ( 1.454 -0.488 -1.364) 2.053 1.402 ( 1.637 -1.384 0.328) 2.169 1.445 ( 0.283 0.364 0.369) 0.591 1.475 ( 0.754 0.345 0.847) 1.185 1.532 ( -0.770 -0.758 -0.556) 1.215 1.544 ( 0.056 -0.922 -0.796) 1.220 1.567 ( -0.065 -0.073 0.515) 0.524 1.601 ( 0.290 -0.157 1.682) 1.714 1.610 ( 0.145 -0.415 -0.161) 0.468 1.675 ( 0.426 0.929 0.964) 1.405 1.691 ( -0.042 -0.782 -1.187) 1.422 1.735 ( 1.735 -0.469 -1.461) 2.316 1.853 ( -2.287 0.860 0.455) 2.485 1.880 ( -2.686 0.674 0.482) 2.811 1.899 ( -1.820 0.046 -1.427) 2.313 1.922 ( 0.848 -0.142 0.992) 1.312 1.971 ( 2.462 0.123 -0.309) 2.485 1.989 ( 1.330 -0.118 0.331) 1.376 2.160 ( -1.636 -0.005 -0.469) 1.702 2.173 ( -0.427 -0.527 0.367) 0.771 3.905 ( -0.857 0.048 0.006) 0.858 3.912 ( -0.696 -0.113 -0.149) 0.720 3.924 ( -0.414 0.086 0.060) 0.427 3.929 ( -0.258 -0.050 -0.070) 0.272 4.093 ( -1.084 3.160 4.923) 5.949 4.245 ( -0.831 1.724 -2.726) 3.331 4.279 ( -3.713 -2.147 2.988) 5.227 4.411 ( -3.123 -2.775 -5.337) 6.778 4.849 ( -0.412 0.866 2.093) 2.302 4.869 ( 0.636 0.138 -0.736) 0.983 4.963 ( 0.910 1.068 0.101) 1.407 5.028 ( 1.547 1.721 -1.684) 2.862 5.080 ( -0.354 -1.492 3.905) 4.196 5.187 ( 0.569 -0.783 -3.624) 3.751 5.337 ( 4.665 -0.615 2.061) 5.137 5.369 ( 10.058 -1.527 1.533) 10.288 5.519 ( 2.071 0.956 1.236) 2.594 5.566 ( 3.954 -0.078 -0.726) 4.021 5.695 ( -1.762 -1.219 -3.851) 4.407 5.791 ( 6.088 -6.784 1.528) 9.243 6.310 ( -0.662 -0.709 2.165) 2.373 6.367 ( -2.318 -1.036 -0.649) 2.621 6.411 ( 3.427 -1.069 -2.000) 4.109 6.474 ( 0.607 -5.090 1.206) 5.266 6.719 ( -0.484 3.392 5.903) 6.825 6.788 ( -3.983 2.585 -4.749) 6.716 6.936 ( -7.900 -0.115 0.050) 7.901 7.042 ( -4.211 -3.565 -0.746) 5.568 ======================= Grid point 63 (31/40) ======================= q-point: ( 0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 4.577 3.696 -3.103) 6.651 0.583 ( 5.028 4.667 1.700) 7.068 0.663 ( 3.289 3.401 5.738) 7.437 0.717 ( 0.107 1.261 -0.949) 1.582 0.732 ( 0.453 2.082 -0.992) 2.351 0.744 ( 1.052 0.205 -0.597) 1.227 0.774 ( -0.342 -0.951 0.649) 1.201 0.815 ( -1.133 1.144 -0.385) 1.655 0.843 ( 1.345 -0.726 2.551) 2.973 0.874 ( 1.740 1.054 -1.444) 2.495 0.921 ( -0.807 1.798 0.042) 1.971 0.939 ( 2.810 0.248 -2.251) 3.609 0.954 ( 0.154 -1.173 -0.054) 1.184 0.981 ( 0.757 -0.224 0.316) 0.850 1.008 ( -1.235 -2.212 0.112) 2.536 1.050 ( -0.330 -1.539 -0.826) 1.778 1.098 ( 2.199 -0.555 -0.352) 2.295 1.139 ( 1.612 -0.957 0.323) 1.902 1.148 ( 1.071 -0.537 1.325) 1.786 1.190 ( -0.319 0.090 -0.602) 0.687 1.199 ( 1.108 1.387 -0.659) 1.894 1.279 ( 1.439 -0.741 -1.941) 2.527 1.313 ( 2.447 0.076 0.074) 2.450 1.370 ( -0.270 0.184 0.441) 0.549 1.385 ( 1.673 -0.048 -1.075) 1.989 1.403 ( -1.428 -0.383 -0.874) 1.717 1.429 ( -0.224 0.307 1.129) 1.192 1.490 ( 0.420 -0.243 0.884) 1.008 1.522 ( 0.114 -0.146 0.053) 0.193 1.536 ( -1.909 -1.051 0.543) 2.245 1.563 ( 0.192 0.561 2.011) 2.096 1.607 ( 1.137 0.577 -0.962) 1.597 1.643 ( 1.710 -1.076 0.232) 2.034 1.687 ( 0.932 -1.303 -0.682) 1.741 1.714 ( 2.385 0.613 0.125) 2.466 1.776 ( 1.293 -0.922 -0.650) 1.716 1.807 ( -1.824 0.883 -0.546) 2.099 1.827 ( -2.501 0.600 0.144) 2.576 1.854 ( -1.880 1.012 -0.531) 2.200 1.923 ( -1.382 -0.740 0.833) 1.775 2.009 ( 1.208 -0.273 0.137) 1.246 2.014 ( 1.438 -0.420 -0.118) 1.503 2.124 ( -1.522 0.213 -0.017) 1.537 2.155 ( -1.262 -0.786 -0.270) 1.511 3.890 ( -0.558 -0.031 -0.006) 0.559 3.896 ( -0.710 -0.181 -0.153) 0.749 3.916 ( -0.323 0.122 0.091) 0.357 3.921 ( -0.399 -0.055 -0.043) 0.405 4.085 ( -0.018 2.386 3.887) 4.561 4.219 ( -1.298 1.784 -4.014) 4.580 4.229 ( -1.426 -1.951 3.996) 4.670 4.347 ( -2.196 -1.953 -5.013) 5.812 4.848 ( -0.011 1.522 3.002) 3.366 4.891 ( 1.241 0.446 -0.658) 1.474 5.001 ( 2.497 1.161 -0.612) 2.821 5.048 ( 0.274 2.179 -1.046) 2.432 5.078 ( -0.142 -1.951 5.028) 5.396 5.206 ( 1.566 -1.450 -6.108) 6.471 5.394 ( 1.226 0.352 4.262) 4.449 5.482 ( 0.379 -2.317 -0.180) 2.355 5.579 ( 1.587 0.681 1.439) 2.248 5.663 ( 2.127 -1.334 1.875) 3.134 5.711 ( 7.947 1.825 -4.887) 9.506 5.900 ( 2.986 -4.711 0.613) 5.611 6.276 ( -1.563 -0.286 0.285) 1.614 6.332 ( -1.771 -1.443 -1.794) 2.905 6.460 ( 1.489 -2.243 -0.423) 2.725 6.508 ( 1.686 -3.836 3.709) 5.596 6.675 ( -3.136 3.149 -0.820) 4.519 6.744 ( 0.023 -1.107 0.910) 1.434 6.775 ( -6.025 1.799 -0.700) 6.327 6.928 ( -6.133 -4.912 -1.488) 7.998 ======================= Grid point 64 (32/40) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -4.712 2.626 1.639) 5.637 0.648 ( 4.312 0.953 -1.217) 4.581 0.684 ( -0.315 2.837 0.729) 2.946 0.711 ( -2.668 2.052 -0.771) 3.453 0.731 ( 2.676 2.360 2.052) 4.116 0.757 ( -0.972 2.705 0.469) 2.912 0.789 ( -0.576 0.395 -0.105) 0.706 0.809 ( 2.851 -0.564 0.414) 2.935 0.830 ( 0.722 1.867 0.088) 2.003 0.872 ( -2.784 0.691 -2.208) 3.620 0.921 ( 1.906 -0.665 1.196) 2.346 0.958 ( -0.718 -0.786 2.545) 2.759 0.974 ( -0.469 -1.679 -1.931) 2.601 0.990 ( 0.204 -0.891 0.013) 0.914 1.005 ( 0.138 -1.608 -1.286) 2.064 1.030 ( 0.595 -1.629 -1.959) 2.616 1.134 ( 0.693 1.076 1.477) 1.955 1.164 ( 2.129 -0.940 1.739) 2.905 1.170 ( 0.676 0.143 -0.950) 1.175 1.186 ( -0.114 -0.507 1.828) 1.900 1.217 ( -2.484 0.682 -2.588) 3.651 1.252 ( -2.247 -0.299 -3.296) 4.000 1.354 ( -0.088 0.587 0.389) 0.710 1.372 ( -0.156 0.298 -0.774) 0.844 1.385 ( 1.009 -0.035 -0.232) 1.035 1.398 ( -0.301 0.182 -1.198) 1.249 1.464 ( 2.107 0.336 1.824) 2.807 1.479 ( -1.257 -0.167 1.001) 1.615 1.510 ( -0.749 -1.031 1.520) 1.984 1.518 ( -0.197 -0.430 1.061) 1.162 1.582 ( 1.130 0.068 0.945) 1.475 1.613 ( -0.087 0.820 -2.106) 2.262 1.681 ( 1.410 -1.205 0.662) 1.970 1.700 ( -1.930 -0.909 -0.336) 2.160 1.746 ( 1.115 0.836 -0.158) 1.403 1.768 ( 0.437 0.337 -1.521) 1.618 1.775 ( -1.991 0.844 0.512) 2.222 1.795 ( 0.049 0.682 -0.583) 0.898 1.870 ( 2.752 -0.469 0.710) 2.881 1.876 ( -2.213 -0.386 0.034) 2.247 2.028 ( 0.058 -0.557 0.036) 0.561 2.030 ( 0.019 -0.600 -0.107) 0.610 2.112 ( 0.536 0.094 0.732) 0.912 2.132 ( -0.650 -0.672 -0.872) 1.279 3.883 ( -0.136 -0.077 0.114) 0.194 3.888 ( 0.120 -0.195 -0.259) 0.346 3.913 ( -0.047 0.089 0.166) 0.195 3.916 ( 0.012 0.002 -0.069) 0.070 4.097 ( 0.637 1.623 3.801) 4.182 4.197 ( -0.408 1.419 -3.977) 4.242 4.218 ( -0.061 -1.525 3.604) 3.914 4.319 ( -0.066 -1.828 -4.816) 5.152 4.848 ( -0.378 1.637 2.897) 3.349 4.905 ( -0.057 0.451 0.287) 0.538 5.014 ( -1.696 1.165 2.166) 2.988 5.063 ( 1.511 1.899 -2.923) 3.799 5.080 ( -0.351 -0.420 3.393) 3.437 5.232 ( 1.520 -2.884 -6.999) 7.721 5.410 ( 0.190 0.058 4.956) 4.960 5.472 ( -0.351 -1.893 -1.458) 2.415 5.595 ( 0.069 1.355 2.659) 2.985 5.664 ( -0.874 -0.503 -0.847) 1.317 5.867 ( 3.336 -0.834 -0.499) 3.475 5.894 ( -2.033 -1.388 -1.445) 2.854 6.247 ( -1.521 -0.697 1.654) 2.353 6.321 ( 1.635 -0.736 -4.050) 4.430 6.477 ( -0.579 -2.190 2.357) 3.269 6.515 ( 0.101 -3.003 0.940) 3.148 6.629 ( -0.952 4.751 2.860) 5.627 6.732 ( 1.363 2.164 -2.966) 3.916 6.782 ( 2.742 -4.959 0.443) 5.684 6.815 ( -3.689 -5.329 -1.193) 6.590 ======================= Grid point 65 (33/40) ======================= q-point: (-0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -5.635 5.704 1.129) 8.097 0.619 ( -4.420 3.221 0.318) 5.478 0.642 ( -4.035 3.820 1.486) 5.752 0.699 ( -0.624 -0.043 2.833) 2.901 0.743 ( 0.407 0.703 -0.767) 1.117 0.759 ( 0.326 1.732 0.856) 1.959 0.796 ( -1.851 1.201 -3.470) 4.112 0.824 ( -0.649 0.989 0.677) 1.363 0.850 ( -0.686 -0.502 -0.110) 0.857 0.862 ( 1.133 1.294 1.538) 2.307 0.910 ( -2.197 -1.379 -1.298) 2.901 0.945 ( -1.748 -0.734 1.110) 2.197 0.956 ( -0.118 -1.065 -1.284) 1.672 0.997 ( 0.644 -1.027 -3.226) 3.446 1.012 ( 1.357 -0.131 0.230) 1.382 1.050 ( 0.991 -0.049 0.554) 1.136 1.094 ( -3.951 0.564 -0.623) 4.039 1.153 ( -1.137 0.203 -0.234) 1.178 1.164 ( -0.085 0.385 0.714) 0.815 1.182 ( -2.193 -0.440 -0.521) 2.297 1.211 ( 0.336 -1.137 -0.578) 1.319 1.237 ( 1.546 -0.108 -0.368) 1.593 1.328 ( -1.367 -0.471 -0.966) 1.739 1.363 ( -1.544 -0.795 0.205) 1.748 1.372 ( -0.495 0.685 0.164) 0.860 1.397 ( 0.732 0.135 -0.012) 0.745 1.440 ( -2.297 -0.120 0.452) 2.344 1.482 ( -0.166 -0.698 1.122) 1.331 1.509 ( -0.906 -0.096 0.954) 1.319 1.533 ( 1.800 -0.836 0.749) 2.121 1.593 ( -0.502 -0.436 0.539) 0.856 1.613 ( 0.193 0.420 -1.696) 1.757 1.646 ( -2.069 -0.910 -0.060) 2.261 1.670 ( -0.936 -0.882 0.201) 1.302 1.736 ( -1.980 0.377 -0.641) 2.115 1.753 ( -1.871 0.392 0.163) 1.919 1.799 ( 3.160 1.027 -0.354) 3.341 1.819 ( 1.984 0.894 0.882) 2.348 1.869 ( 1.099 0.540 -1.357) 1.828 1.928 ( 2.225 -1.018 0.647) 2.531 2.011 ( -1.644 -0.568 0.066) 1.740 2.014 ( -1.090 -0.328 -0.092) 1.142 2.131 ( 0.682 -0.187 -0.665) 0.971 2.143 ( 1.846 -0.338 0.646) 1.985 3.888 ( 0.583 0.059 0.064) 0.590 3.897 ( 0.669 -0.269 -0.185) 0.744 3.915 ( 0.348 0.169 0.127) 0.408 3.921 ( 0.369 -0.081 -0.022) 0.379 4.111 ( 0.261 1.724 4.298) 4.639 4.201 ( 1.336 2.238 -4.974) 5.615 4.232 ( 1.117 -1.806 4.358) 4.847 4.338 ( 2.357 -1.966 -4.880) 5.764 4.835 ( -1.048 1.333 2.189) 2.769 4.892 ( -0.971 -0.069 1.622) 1.892 4.982 ( -1.124 1.666 0.223) 2.022 5.060 ( -1.796 1.725 -1.285) 2.803 5.072 ( -0.334 -0.039 2.135) 2.162 5.244 ( 0.036 -3.979 -6.286) 7.440 5.421 ( 0.409 -0.120 5.174) 5.191 5.474 ( 0.133 -1.057 -1.193) 1.599 5.572 ( -2.936 2.093 2.420) 4.342 5.627 ( -2.871 0.407 -1.550) 3.288 5.759 ( -9.065 -1.991 -3.234) 9.828 5.882 ( -2.587 -5.379 1.527) 6.161 6.267 ( 3.212 0.300 -0.148) 3.230 6.353 ( 1.152 -1.425 -1.737) 2.525 6.446 ( -1.669 -1.196 -0.581) 2.134 6.548 ( 2.361 -1.149 4.493) 5.204 6.610 ( -3.021 -0.274 -0.056) 3.034 6.770 ( 4.672 1.113 -0.245) 4.809 6.808 ( 3.305 1.435 -2.393) 4.325 6.882 ( 5.733 -5.969 1.160) 8.358 ======================= Grid point 66 (34/40) ======================= q-point: (-0.17 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -2.070 8.082 2.231) 8.636 0.517 ( -6.184 5.809 4.231) 9.481 0.564 ( -2.814 4.307 -3.229) 6.074 0.672 ( -3.444 0.088 -0.005) 3.445 0.689 ( -5.505 5.026 3.780) 8.358 0.742 ( -0.614 0.166 1.421) 1.557 0.755 ( -3.284 1.595 0.713) 3.720 0.758 ( -1.022 0.611 0.468) 1.280 0.811 ( -0.529 0.647 -3.216) 3.323 0.882 ( 0.226 -0.780 -2.007) 2.165 0.914 ( -0.528 -0.509 0.176) 0.754 0.924 ( 0.302 -1.944 -0.375) 2.002 0.933 ( -1.674 -1.406 0.741) 2.308 0.976 ( -2.981 -1.353 0.629) 3.333 1.011 ( -0.183 0.297 -3.516) 3.533 1.058 ( -3.756 -0.218 -1.304) 3.982 1.073 ( 2.098 -0.391 -1.072) 2.389 1.112 ( -1.072 -0.440 -0.903) 1.469 1.134 ( 0.957 1.184 0.744) 1.695 1.176 ( 0.570 1.376 0.386) 1.538 1.249 ( 3.109 -0.772 -1.262) 3.443 1.273 ( 1.842 -0.370 -0.419) 1.925 1.298 ( -1.304 -0.309 0.956) 1.646 1.344 ( -1.505 -0.916 0.429) 1.813 1.362 ( 0.064 -1.652 -1.647) 2.334 1.393 ( -1.669 -1.407 0.864) 2.347 1.439 ( 0.930 0.226 1.166) 1.508 1.471 ( -1.240 -0.321 1.179) 1.741 1.495 ( 1.212 -0.285 0.967) 1.577 1.544 ( -0.867 -1.683 -0.133) 1.898 1.573 ( -0.876 -0.168 -0.292) 0.939 1.602 ( -0.635 -1.234 0.756) 1.580 1.645 ( 1.074 0.768 -0.722) 1.505 1.667 ( 0.021 -0.345 -0.507) 0.613 1.696 ( -1.279 0.632 0.779) 1.625 1.721 ( -0.940 0.329 -1.459) 1.767 1.852 ( 2.341 0.998 0.379) 2.573 1.873 ( 2.428 1.056 0.745) 2.750 1.890 ( 1.261 0.319 -0.325) 1.341 1.943 ( -0.618 -0.664 -0.511) 1.042 1.970 ( -2.146 -0.264 -0.358) 2.192 1.993 ( -1.250 -0.619 0.168) 1.405 2.151 ( 1.117 0.300 0.180) 1.170 2.175 ( 1.059 -0.501 0.166) 1.183 3.905 ( 0.935 0.075 0.057) 0.940 3.911 ( 0.616 -0.142 -0.113) 0.642 3.925 ( 0.477 0.120 0.013) 0.492 3.928 ( 0.269 -0.063 -0.041) 0.279 4.116 ( -0.213 2.614 5.182) 5.808 4.234 ( 1.883 2.292 -4.423) 5.326 4.281 ( 3.384 -2.318 4.106) 5.804 4.398 ( 3.726 -2.636 -5.115) 6.855 4.824 ( 0.192 1.008 1.696) 1.982 4.882 ( 0.006 -0.475 0.673) 0.824 4.970 ( -0.244 1.528 -0.256) 1.569 5.013 ( -2.158 2.099 -0.981) 3.167 5.071 ( 0.260 -0.537 2.964) 3.023 5.225 ( -1.072 -4.006 -4.583) 6.181 5.372 ( -6.743 -0.654 -0.204) 6.777 5.421 ( -9.392 -3.498 -1.890) 10.199 5.532 ( -1.026 2.563 3.990) 4.852 5.548 ( -2.701 0.167 0.841) 2.834 5.565 ( -3.963 -0.639 0.299) 4.025 5.839 ( -1.718 -6.697 -1.195) 7.017 6.320 ( 0.620 -0.006 1.480) 1.605 6.360 ( -0.133 -1.620 -0.329) 1.659 6.425 ( 0.181 -2.594 -3.626) 4.462 6.515 ( -4.081 -2.662 -1.236) 5.027 6.628 ( 3.602 4.200 7.647) 9.438 6.860 ( 1.957 1.747 -5.067) 5.705 6.925 ( 8.161 1.396 1.194) 8.365 7.004 ( 5.319 -4.748 1.562) 7.299 ======================= Grid point 67 (35/40) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 1.251 4.541 2.126) 5.167 0.554 ( 0.049 5.858 1.532) 6.055 0.604 ( -0.432 1.117 -0.985) 1.551 0.642 ( -0.359 3.150 -3.581) 4.783 0.681 ( -0.178 -1.783 4.381) 4.733 0.736 ( -0.689 -1.964 0.364) 2.113 0.751 ( -0.221 0.972 0.027) 0.998 0.769 ( 0.090 2.562 3.325) 4.198 0.793 ( -0.663 -1.273 -1.674) 2.205 0.828 ( 1.255 -1.060 -1.703) 2.366 0.894 ( 0.938 0.340 0.838) 1.303 0.903 ( -0.067 -0.420 0.831) 0.933 0.914 ( -0.002 -1.721 1.150) 2.070 0.917 ( -1.056 -1.025 -0.264) 1.496 0.987 ( -0.404 1.545 -2.833) 3.252 1.019 ( 0.789 -1.240 -4.512) 4.745 1.082 ( -0.725 0.860 1.000) 1.505 1.102 ( -0.003 -0.630 -0.477) 0.790 1.183 ( 0.467 0.839 1.101) 1.461 1.193 ( -0.743 -0.249 0.194) 0.808 1.279 ( -0.627 -0.331 0.096) 0.715 1.287 ( 0.685 -1.065 -0.323) 1.307 1.290 ( -1.091 1.117 0.394) 1.611 1.308 ( -0.309 0.100 -0.630) 0.709 1.330 ( -0.386 -0.932 0.050) 1.010 1.338 ( 1.007 -1.463 -0.583) 1.869 1.443 ( 0.464 0.370 -0.244) 0.641 1.451 ( 0.743 -0.377 -0.787) 1.146 1.525 ( 0.672 0.215 1.000) 1.224 1.537 ( 1.530 -0.889 0.868) 1.971 1.552 ( -0.431 0.076 -0.279) 0.519 1.563 ( -0.831 -0.945 -0.195) 1.274 1.658 ( -1.031 0.912 0.417) 1.439 1.675 ( 0.143 -0.748 -0.792) 1.099 1.692 ( -0.258 0.933 0.428) 1.058 1.709 ( 0.162 -0.686 -0.564) 0.903 1.906 ( 0.344 0.613 0.236) 0.742 1.912 ( 0.236 0.081 -0.245) 0.350 1.918 ( -1.067 0.937 0.624) 1.551 1.931 ( -1.144 -0.080 -0.391) 1.212 1.944 ( 1.797 -0.406 0.125) 1.846 1.946 ( -0.127 -0.409 -0.128) 0.447 2.172 ( 0.200 0.150 0.250) 0.354 2.176 ( -0.115 -0.280 -0.094) 0.317 3.917 ( 0.004 0.011 0.001) 0.011 3.918 ( 0.047 -0.048 -0.030) 0.074 3.931 ( -0.005 0.056 -0.082) 0.100 3.931 ( -0.025 0.020 -0.099) 0.104 4.171 ( -0.671 3.071 6.186) 6.939 4.230 ( -0.457 -3.012 6.117) 6.834 4.335 ( 0.485 2.231 -5.582) 6.031 4.386 ( 0.604 -2.967 -5.556) 6.328 4.858 ( 0.486 0.694 0.995) 1.307 4.870 ( -0.253 -0.551 0.072) 0.611 4.988 ( -0.561 1.682 1.682) 2.444 5.020 ( -0.333 -1.141 1.525) 1.933 5.079 ( 1.059 2.194 -3.154) 3.985 5.140 ( 1.279 -3.694 -5.125) 6.445 5.234 ( -1.104 0.215 0.415) 1.199 5.239 ( -1.280 -0.390 -0.153) 1.347 5.521 ( -0.335 0.946 -0.013) 1.004 5.529 ( -0.621 0.137 -0.628) 0.894 5.644 ( 2.825 1.991 4.623) 5.772 5.702 ( -0.476 -3.827 -0.220) 3.863 6.316 ( -0.273 1.044 1.789) 2.090 6.348 ( 0.638 -1.286 0.921) 1.705 6.382 ( -0.394 -0.680 -2.874) 2.979 6.407 ( -2.131 -2.347 -2.874) 4.278 6.816 ( 1.136 7.101 5.504) 9.056 6.918 ( -0.549 1.819 -2.473) 3.118 6.962 ( -0.106 -4.319 1.575) 4.599 7.003 ( 0.949 -3.443 -0.853) 3.672 ======================= Grid point 68 (36/40) ======================= q-point: ( 0.17 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 2.971 5.418 1.837) 6.446 0.600 ( 1.722 5.280 -1.520) 5.757 0.651 ( 5.005 2.810 -0.140) 5.741 0.686 ( 2.038 -2.100 3.465) 4.536 0.722 ( 4.274 0.707 -0.577) 4.370 0.731 ( 0.511 -1.656 2.407) 2.967 0.744 ( 0.292 -0.410 0.972) 1.094 0.756 ( 0.167 -0.574 0.295) 0.666 0.816 ( 1.921 1.808 0.064) 2.639 0.850 ( 1.977 -1.261 -4.026) 4.659 0.893 ( -0.424 -0.275 0.956) 1.081 0.908 ( 0.014 -1.709 0.302) 1.735 0.952 ( 2.566 0.061 -1.313) 2.883 0.957 ( 1.643 -0.287 -1.454) 2.213 1.014 ( 3.141 1.108 -0.342) 3.348 1.036 ( 1.470 -1.150 -1.963) 2.708 1.056 ( -1.188 1.826 1.165) 2.471 1.091 ( -0.971 -1.402 0.147) 1.712 1.162 ( -1.329 1.341 0.264) 1.907 1.184 ( -0.266 -0.682 0.750) 1.048 1.242 ( -1.853 0.849 -0.300) 2.060 1.260 ( -1.538 -0.599 0.233) 1.667 1.290 ( -0.060 -0.138 0.732) 0.747 1.308 ( 1.450 -1.935 -0.346) 2.442 1.360 ( 2.306 0.503 -0.917) 2.532 1.376 ( 1.872 -1.144 -0.488) 2.247 1.459 ( 0.356 0.955 0.070) 1.022 1.474 ( 0.381 -0.459 0.090) 0.604 1.520 ( 0.049 -0.177 -0.174) 0.253 1.527 ( -0.556 -0.760 -1.197) 1.523 1.568 ( 0.836 0.353 0.671) 1.128 1.582 ( 1.655 -1.071 0.683) 2.086 1.630 ( -1.300 1.596 0.444) 2.106 1.662 ( -0.865 -1.591 -0.268) 1.831 1.702 ( 0.902 1.131 0.210) 1.462 1.721 ( 1.144 -0.885 -0.591) 1.562 1.871 ( -2.317 0.897 0.130) 2.488 1.884 ( -2.546 -0.370 0.043) 2.574 1.907 ( -0.809 0.658 -0.388) 1.112 1.917 ( 0.157 -0.348 0.306) 0.489 1.975 ( 1.788 0.343 -0.240) 1.837 1.983 ( 1.403 -0.444 0.085) 1.474 2.161 ( -1.296 0.103 -0.148) 1.309 2.165 ( -0.872 -0.333 0.157) 0.947 3.907 ( -0.821 0.102 -0.034) 0.828 3.909 ( -0.759 -0.126 -0.075) 0.773 3.926 ( -0.398 0.106 -0.004) 0.412 3.928 ( -0.347 -0.089 -0.060) 0.363 4.154 ( -1.423 3.066 5.350) 6.328 4.211 ( -1.723 -2.935 5.412) 6.393 4.305 ( -2.165 2.547 -5.322) 6.284 4.356 ( -2.384 -2.797 -5.336) 6.479 4.863 ( 0.278 0.547 1.509) 1.629 4.869 ( 0.723 -0.117 0.782) 1.071 4.990 ( 0.772 1.654 0.803) 1.995 5.024 ( 0.658 -1.708 1.753) 2.535 5.095 ( 0.506 2.625 -3.189) 4.161 5.150 ( 0.540 -2.748 -4.504) 5.303 5.335 ( 6.983 0.380 1.685) 7.194 5.347 ( 8.304 -0.816 1.240) 8.435 5.537 ( 2.283 0.893 0.688) 2.546 5.555 ( 3.644 -0.899 0.005) 3.753 5.689 ( 0.411 0.497 -1.911) 2.017 5.713 ( 3.296 -2.132 1.041) 4.061 6.313 ( -0.646 1.520 2.260) 2.800 6.362 ( -1.494 0.199 -2.455) 2.881 6.374 ( 0.140 -3.902 2.137) 4.451 6.387 ( 2.369 -1.710 -1.558) 3.311 6.806 ( -2.136 5.013 4.690) 7.190 6.860 ( -4.884 4.582 -3.790) 7.696 6.897 ( -5.382 -3.682 1.908) 6.794 6.955 ( -5.075 -4.911 -1.732) 7.272 ======================= Grid point 69 (37/40) ======================= q-point: ( 0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 1.792 4.327 -1.195) 4.834 0.663 ( 2.519 2.765 0.255) 3.749 0.711 ( 1.458 0.278 3.399) 3.709 0.724 ( 1.132 0.889 1.169) 1.854 0.738 ( -0.188 -1.179 0.377) 1.252 0.745 ( 2.276 -0.384 1.193) 2.599 0.774 ( 1.515 0.794 0.094) 1.713 0.812 ( -0.219 -1.896 -0.627) 2.009 0.854 ( 2.131 2.577 0.532) 3.386 0.894 ( 1.048 0.987 -0.474) 1.515 0.911 ( 0.292 -1.844 -0.073) 1.868 0.926 ( 3.137 -1.892 -1.969) 4.159 0.955 ( -0.553 0.732 -2.134) 2.323 0.970 ( 0.554 -0.848 -1.522) 1.828 1.000 ( -2.916 1.563 1.197) 3.518 1.029 ( -2.233 -0.956 -0.302) 2.448 1.087 ( 1.829 -0.158 0.759) 1.987 1.103 ( 2.602 -1.632 0.926) 3.209 1.166 ( 0.605 1.239 0.493) 1.465 1.186 ( -0.082 -0.672 0.266) 0.727 1.229 ( 1.087 1.651 -1.055) 2.241 1.258 ( 1.111 -1.355 -1.253) 2.154 1.326 ( 3.254 1.289 -0.502) 3.536 1.358 ( 2.562 -1.650 -1.124) 3.248 1.387 ( 0.441 0.531 -0.357) 0.777 1.397 ( -0.138 -0.335 -0.236) 0.433 1.444 ( -0.432 1.222 1.206) 1.770 1.472 ( -0.017 -1.456 1.122) 1.838 1.520 ( -0.321 0.019 0.215) 0.387 1.523 ( -0.930 -0.290 0.842) 1.288 1.584 ( 0.527 1.460 1.105) 1.905 1.613 ( 0.869 -1.374 -0.082) 1.628 1.628 ( 1.773 1.143 -0.654) 2.208 1.658 ( 1.121 -1.652 -0.928) 2.202 1.732 ( 1.957 1.125 -0.056) 2.258 1.755 ( 1.791 -1.197 -0.380) 2.188 1.823 ( -2.241 0.697 -0.469) 2.393 1.831 ( -2.553 -0.159 -0.277) 2.573 1.879 ( -1.799 1.414 0.115) 2.291 1.904 ( -1.673 -1.179 0.381) 2.081 2.005 ( 1.093 -0.112 -0.010) 1.098 2.007 ( 1.070 -0.309 -0.062) 1.116 2.131 ( -1.399 0.446 -0.076) 1.471 2.141 ( -1.304 -0.634 -0.114) 1.454 3.891 ( -0.636 0.104 -0.040) 0.645 3.893 ( -0.682 -0.124 -0.105) 0.702 3.917 ( -0.354 0.076 0.054) 0.366 3.919 ( -0.382 -0.124 -0.028) 0.403 4.134 ( -0.735 2.642 4.099) 4.932 4.184 ( -1.160 -2.477 4.027) 4.868 4.259 ( -1.666 2.175 -4.418) 5.198 4.304 ( -1.926 -2.434 -4.682) 5.617 4.876 ( 0.535 1.341 3.059) 3.383 4.894 ( 1.110 -0.352 1.893) 2.222 5.023 ( 2.111 1.111 0.069) 2.387 5.046 ( 0.966 -1.380 1.878) 2.522 5.099 ( 0.519 3.024 -3.575) 4.711 5.160 ( 0.881 -3.075 -5.558) 6.412 5.410 ( 0.914 1.219 3.028) 3.390 5.439 ( 0.595 -1.875 1.123) 2.265 5.602 ( 1.822 1.518 1.754) 2.950 5.634 ( 1.984 -1.682 1.875) 3.207 5.754 ( 7.125 2.679 -3.169) 8.246 5.816 ( 6.027 -3.808 -1.150) 7.221 6.280 ( -2.238 1.178 1.128) 2.770 6.318 ( -2.365 -1.509 -1.732) 3.297 6.404 ( 2.285 -0.517 2.450) 3.390 6.447 ( 2.762 -3.245 0.203) 4.266 6.736 ( -5.263 2.692 -2.554) 6.440 6.760 ( -2.603 2.344 2.776) 4.470 6.797 ( -4.111 -0.231 0.557) 4.155 6.830 ( -5.902 -4.386 -2.093) 7.646 ======================= Grid point 70 (38/40) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -2.447 1.991 1.036) 3.321 0.666 ( 1.021 0.533 0.373) 1.211 0.715 ( -0.789 0.735 0.340) 1.131 0.728 ( -0.180 -0.363 -0.344) 0.531 0.771 ( 0.263 1.518 0.649) 1.671 0.785 ( -0.168 0.248 -0.809) 0.862 0.803 ( 2.132 0.798 1.754) 2.874 0.810 ( 1.762 0.669 0.825) 2.058 0.873 ( 0.097 2.074 0.491) 2.134 0.891 ( -2.553 1.295 -1.305) 3.146 0.904 ( -0.266 -0.959 0.282) 1.035 0.926 ( 0.052 -2.410 0.243) 2.423 0.951 ( -0.536 -0.111 -0.110) 0.558 0.969 ( -1.814 -1.631 -0.716) 2.543 0.988 ( 1.594 0.317 -0.908) 1.861 1.004 ( 2.055 -1.160 -1.262) 2.676 1.146 ( 2.285 0.567 1.151) 2.621 1.161 ( 1.738 -0.473 1.168) 2.147 1.166 ( 0.047 0.258 0.797) 0.839 1.177 ( -0.415 -0.530 0.779) 1.030 1.232 ( -1.597 0.783 -3.520) 3.944 1.244 ( -2.001 -0.486 -3.884) 4.396 1.365 ( -1.280 0.536 0.464) 1.463 1.373 ( -0.692 -0.189 0.382) 0.813 1.385 ( 1.108 0.548 -0.523) 1.342 1.400 ( 0.240 -0.462 -1.157) 1.268 1.470 ( 1.096 0.200 1.774) 2.095 1.475 ( -0.458 -0.291 1.511) 1.605 1.500 ( -0.425 0.174 1.822) 1.879 1.508 ( -0.229 -0.537 1.261) 1.389 1.594 ( 0.344 1.207 0.623) 1.401 1.618 ( -0.080 -0.738 -0.919) 1.181 1.667 ( 0.501 0.175 -0.473) 0.711 1.682 ( -0.634 -1.004 -1.142) 1.648 1.760 ( 1.024 0.605 -0.696) 1.378 1.768 ( 0.052 -0.231 -1.385) 1.406 1.793 ( -0.585 0.847 0.336) 1.083 1.802 ( -0.171 -0.024 -0.298) 0.344 1.862 ( 1.124 -0.166 0.682) 1.325 1.866 ( -0.942 -0.496 0.310) 1.109 2.018 ( 0.008 -0.268 0.041) 0.271 2.020 ( -0.020 -0.385 -0.038) 0.387 2.116 ( 0.151 0.261 0.131) 0.329 2.122 ( -0.301 -0.393 -0.361) 0.613 3.884 ( -0.036 0.085 -0.002) 0.093 3.886 ( 0.033 -0.095 -0.142) 0.174 3.914 ( -0.020 0.026 0.077) 0.084 3.915 ( -0.014 -0.098 -0.013) 0.099 4.134 ( 0.242 2.134 3.730) 4.304 4.177 ( 0.082 -2.230 3.548) 4.191 4.234 ( -0.213 2.044 -4.058) 4.549 4.277 ( -0.096 -2.327 -4.421) 4.997 4.881 ( -0.542 1.606 3.547) 3.931 4.904 ( -0.496 -0.650 3.045) 3.153 5.038 ( -0.853 1.303 1.177) 1.952 5.060 ( 0.176 -0.874 1.114) 1.427 5.118 ( 1.165 2.737 -4.820) 5.664 5.173 ( 0.830 -3.025 -6.575) 7.285 5.416 ( -0.047 0.571 2.460) 2.525 5.436 ( 0.020 -1.582 0.288) 1.608 5.623 ( 0.521 1.374 2.949) 3.295 5.647 ( -0.132 -1.112 1.758) 2.085 5.860 ( 0.443 0.136 -1.163) 1.252 5.871 ( -1.197 -0.917 -1.435) 2.081 6.246 ( -0.642 1.040 1.210) 1.720 6.289 ( 0.226 -2.809 -1.423) 3.157 6.453 ( 1.779 0.899 0.903) 2.189 6.482 ( 1.077 -1.420 -0.609) 1.884 6.678 ( -1.707 -0.191 0.340) 1.751 6.700 ( -1.247 -2.950 -0.789) 3.299 6.751 ( -0.161 1.352 0.744) 1.551 6.773 ( 0.775 -0.181 -0.678) 1.045 ======================= Grid point 71 (39/40) ======================= q-point: (-0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -2.919 4.920 1.031) 5.813 0.653 ( -1.845 -0.723 1.134) 2.283 0.699 ( -1.655 2.078 1.130) 2.887 0.711 ( -1.219 1.076 2.450) 2.940 0.766 ( -0.620 1.471 0.466) 1.663 0.772 ( -0.176 0.184 -1.233) 1.259 0.804 ( -2.245 -0.796 -1.006) 2.586 0.823 ( -0.218 -1.499 -1.773) 2.332 0.853 ( -0.871 1.459 2.058) 2.669 0.874 ( -2.869 -0.366 1.684) 3.347 0.893 ( 0.045 0.683 -1.055) 1.258 0.928 ( -0.387 -1.829 -1.859) 2.637 0.935 ( -1.168 0.123 0.516) 1.283 0.958 ( 0.369 -2.183 -1.685) 2.782 1.029 ( 2.309 1.198 -0.733) 2.703 1.046 ( 1.289 -0.468 -1.031) 1.716 1.112 ( -3.165 1.265 -1.549) 3.744 1.142 ( -1.729 -1.733 -1.901) 3.099 1.166 ( -1.267 0.897 1.874) 2.434 1.181 ( 0.020 -0.365 2.024) 2.057 1.213 ( -0.035 0.991 -0.930) 1.360 1.231 ( 0.672 -0.654 -1.083) 1.433 1.326 ( -1.758 0.361 -0.406) 1.840 1.341 ( -1.675 -1.151 0.047) 2.033 1.387 ( -1.184 0.790 0.023) 1.424 1.399 ( -0.051 -0.208 -0.461) 0.509 1.447 ( -1.641 0.727 1.026) 2.067 1.464 ( -0.397 -0.984 1.344) 1.713 1.512 ( -0.417 0.347 0.763) 0.937 1.521 ( 0.728 -0.522 0.921) 1.285 1.589 ( -1.057 0.166 0.710) 1.284 1.603 ( -1.809 -1.162 0.201) 2.160 1.643 ( -0.287 0.541 -1.178) 1.328 1.655 ( -0.432 -0.683 -0.732) 1.090 1.747 ( -1.909 0.575 -0.639) 2.093 1.755 ( -1.888 -0.211 -0.500) 1.964 1.820 ( 2.992 0.999 -0.452) 3.186 1.830 ( 2.597 0.065 -0.025) 2.598 1.882 ( 1.404 0.902 -0.226) 1.684 1.904 ( 1.891 -1.317 0.483) 2.355 2.003 ( -1.329 -0.146 0.051) 1.338 2.006 ( -1.101 -0.400 0.015) 1.171 2.131 ( 1.158 0.166 -0.166) 1.182 2.136 ( 1.487 -0.332 0.218) 1.539 3.890 ( 0.636 0.162 -0.010) 0.656 3.893 ( 0.657 -0.170 -0.099) 0.686 3.917 ( 0.387 0.075 0.071) 0.401 3.919 ( 0.372 -0.118 -0.016) 0.391 4.148 ( 0.701 2.120 4.422) 4.954 4.191 ( 0.892 -2.296 4.280) 4.938 4.246 ( 1.808 2.448 -4.797) 5.681 4.294 ( 2.122 -2.487 -4.796) 5.804 4.862 ( -1.375 1.381 2.850) 3.453 4.884 ( -1.407 -0.801 3.061) 3.463 5.017 ( -0.953 1.935 0.086) 2.158 5.051 ( -0.942 -1.403 1.363) 2.171 5.112 ( -1.090 2.839 -3.994) 5.020 5.172 ( -0.465 -3.420 -5.572) 6.554 5.425 ( 0.459 0.645 2.467) 2.591 5.447 ( 0.112 -1.466 0.261) 1.493 5.613 ( -2.584 1.716 2.924) 4.262 5.630 ( -2.141 -0.171 0.628) 2.238 5.743 ( -9.072 0.694 -2.181) 9.356 5.790 ( -5.983 -3.918 -0.310) 7.159 6.273 ( 2.653 0.778 0.437) 2.799 6.307 ( 1.011 -2.636 0.659) 2.899 6.452 ( -1.224 1.931 -2.377) 3.298 6.505 ( -0.384 -3.053 -1.879) 3.606 6.655 ( 2.011 4.470 3.011) 5.752 6.761 ( 5.278 -6.148 2.167) 8.388 6.801 ( 4.749 1.949 -0.185) 5.137 6.826 ( 4.059 -0.250 -1.601) 4.370 ======================= Grid point 72 (40/40) ======================= q-point: (-0.17 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -1.537 6.091 1.624) 6.489 0.607 ( -2.999 1.589 1.144) 3.581 0.662 ( -4.060 4.081 1.665) 5.992 0.674 ( -1.207 2.534 0.951) 2.963 0.731 ( -4.008 -1.233 -0.423) 4.214 0.756 ( -1.941 -0.968 -0.257) 2.185 0.766 ( -2.490 -0.028 0.674) 2.580 0.778 ( -2.246 1.589 1.134) 2.976 0.794 ( 0.457 -1.258 -2.821) 3.122 0.828 ( -1.123 -2.930 0.329) 3.155 0.899 ( -0.122 -0.373 0.730) 0.829 0.906 ( -0.907 -0.985 -0.230) 1.358 0.928 ( 0.333 1.299 -0.189) 1.355 0.955 ( -1.657 -1.172 -1.065) 2.292 1.027 ( -2.243 1.077 -2.283) 3.377 1.047 ( -3.749 -0.900 -1.073) 4.002 1.075 ( 0.549 0.703 -0.528) 1.037 1.095 ( 0.207 -1.200 -0.830) 1.474 1.163 ( 0.828 1.713 0.974) 2.137 1.189 ( 0.825 -0.533 0.741) 1.231 1.242 ( 2.711 0.206 -0.760) 2.823 1.256 ( 1.859 -1.104 0.198) 2.171 1.304 ( -0.398 1.120 -0.491) 1.285 1.332 ( 0.248 -1.456 -1.525) 2.123 1.344 ( -2.697 0.694 0.241) 2.796 1.365 ( -2.278 -1.392 0.346) 2.692 1.449 ( -0.080 0.671 0.745) 1.006 1.462 ( -1.033 -0.618 0.776) 1.432 1.494 ( 0.702 0.480 0.893) 1.233 1.514 ( -0.258 -1.422 0.114) 1.449 1.571 ( -0.770 0.065 0.184) 0.794 1.580 ( -0.590 -0.883 0.646) 1.243 1.657 ( 1.034 0.393 -0.616) 1.266 1.662 ( 0.677 -0.208 -0.746) 1.028 1.710 ( -1.381 0.745 0.117) 1.574 1.721 ( -1.220 -0.338 -0.696) 1.445 1.874 ( 2.363 1.129 -0.135) 2.622 1.889 ( 2.892 -0.154 -0.127) 2.899 1.899 ( 0.423 1.124 0.089) 1.205 1.924 ( 0.156 -1.222 -0.134) 1.239 1.969 ( -1.952 0.307 0.046) 1.977 1.980 ( -1.518 -0.708 0.256) 1.695 2.157 ( 1.170 0.377 0.110) 1.234 2.165 ( 1.121 -0.483 0.089) 1.224 3.907 ( 0.848 0.105 0.007) 0.855 3.909 ( 0.738 -0.106 -0.046) 0.747 3.927 ( 0.426 0.035 -0.038) 0.429 3.927 ( 0.369 -0.025 -0.056) 0.374 4.167 ( 0.472 2.595 5.610) 6.200 4.217 ( 0.971 -2.654 5.622) 6.292 4.295 ( 3.183 2.528 -5.637) 6.949 4.346 ( 3.134 -2.727 -5.433) 6.839 4.846 ( -0.070 1.211 1.660) 2.056 4.868 ( -0.170 -0.966 1.424) 1.729 5.002 ( -0.713 1.733 0.754) 2.020 5.032 ( -0.957 -0.977 1.162) 1.794 5.083 ( -1.096 2.621 -2.392) 3.713 5.148 ( -1.147 -3.844 -4.330) 5.903 5.363 ( -7.864 -0.112 -0.372) 7.873 5.374 ( -8.546 -1.333 -0.415) 8.660 5.551 ( -3.281 0.296 0.291) 3.307 5.555 ( -1.519 0.060 -0.169) 1.530 5.613 ( -1.585 4.498 2.566) 5.416 5.715 ( -1.450 -6.004 0.697) 6.216 6.316 ( 0.527 -0.131 1.634) 1.721 6.329 ( 1.442 -1.467 0.645) 2.156 6.412 ( -2.071 1.512 -3.971) 4.727 6.460 ( -2.758 -2.988 -2.905) 4.998 6.747 ( 4.765 7.270 5.433) 10.250 6.886 ( 4.649 -5.591 2.637) 7.735 6.897 ( 4.694 0.625 -2.299) 5.264 6.928 ( 5.604 -1.090 -0.763) 5.760 =================== 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 3/9072 10.0 7.469 4.837 5.452 0.000 0.791 0.000 3/9072 20.0 2.337 1.459 1.708 0.000 0.217 0.000 3/9072 30.0 1.383 0.846 0.999 0.000 0.125 0.000 3/9072 40.0 0.987 0.597 0.707 0.000 0.089 0.000 3/9072 50.0 0.765 0.460 0.546 0.000 0.069 0.000 3/9072 60.0 0.622 0.374 0.444 0.000 0.056 0.000 3/9072 70.0 0.523 0.314 0.373 0.000 0.048 0.000 3/9072 80.0 0.450 0.271 0.322 0.000 0.042 0.000 3/9072 90.0 0.395 0.239 0.283 0.000 0.037 0.000 3/9072 100.0 0.352 0.213 0.252 0.000 0.033 0.000 3/9072 110.0 0.318 0.193 0.228 0.000 0.030 0.000 3/9072 120.0 0.290 0.176 0.208 0.000 0.027 0.000 3/9072 130.0 0.266 0.161 0.191 0.000 0.025 0.000 3/9072 140.0 0.246 0.149 0.177 0.000 0.023 0.000 3/9072 150.0 0.229 0.139 0.165 0.000 0.022 0.000 3/9072 160.0 0.214 0.130 0.154 0.000 0.020 0.000 3/9072 170.0 0.201 0.122 0.145 0.000 0.019 0.000 3/9072 180.0 0.189 0.115 0.136 0.000 0.018 0.000 3/9072 190.0 0.179 0.109 0.129 0.000 0.017 0.000 3/9072 200.0 0.170 0.104 0.122 0.000 0.016 0.000 3/9072 210.0 0.161 0.099 0.116 0.000 0.016 0.000 3/9072 220.0 0.154 0.094 0.111 0.000 0.015 0.000 3/9072 230.0 0.147 0.090 0.106 0.000 0.014 0.000 3/9072 240.0 0.141 0.086 0.102 0.000 0.014 0.000 3/9072 250.0 0.135 0.083 0.097 0.000 0.013 0.000 3/9072 260.0 0.130 0.079 0.094 0.000 0.013 0.000 3/9072 270.0 0.125 0.076 0.090 0.000 0.012 0.000 3/9072 280.0 0.120 0.074 0.087 0.000 0.012 0.000 3/9072 290.0 0.116 0.071 0.084 0.000 0.011 0.000 3/9072 300.0 0.112 0.069 0.081 0.000 0.011 0.000 3/9072 310.0 0.109 0.066 0.078 0.000 0.010 0.000 3/9072 320.0 0.105 0.064 0.076 0.000 0.010 0.000 3/9072 330.0 0.102 0.062 0.074 0.000 0.010 0.000 3/9072 340.0 0.099 0.061 0.071 0.000 0.010 0.000 3/9072 350.0 0.096 0.059 0.069 0.000 0.009 0.000 3/9072 360.0 0.093 0.057 0.067 0.000 0.009 0.000 3/9072 370.0 0.091 0.056 0.066 0.000 0.009 0.000 3/9072 380.0 0.088 0.054 0.064 0.000 0.009 0.000 3/9072 390.0 0.086 0.053 0.062 0.000 0.008 0.000 3/9072 400.0 0.084 0.051 0.061 0.000 0.008 0.000 3/9072 410.0 0.082 0.050 0.059 0.000 0.008 0.000 3/9072 420.0 0.080 0.049 0.058 0.000 0.008 0.000 3/9072 430.0 0.078 0.048 0.056 0.000 0.008 0.000 3/9072 440.0 0.076 0.047 0.055 0.000 0.007 0.000 3/9072 450.0 0.075 0.046 0.054 0.000 0.007 0.000 3/9072 460.0 0.073 0.045 0.053 0.000 0.007 0.000 3/9072 470.0 0.071 0.044 0.052 0.000 0.007 0.000 3/9072 480.0 0.070 0.043 0.051 0.000 0.007 0.000 3/9072 490.0 0.068 0.042 0.049 0.000 0.007 0.000 3/9072 500.0 0.067 0.041 0.048 0.000 0.007 0.000 3/9072 510.0 0.066 0.040 0.048 0.000 0.006 0.000 3/9072 520.0 0.064 0.040 0.047 0.000 0.006 0.000 3/9072 530.0 0.063 0.039 0.046 0.000 0.006 0.000 3/9072 540.0 0.062 0.038 0.045 0.000 0.006 0.000 3/9072 550.0 0.061 0.037 0.044 0.000 0.006 0.000 3/9072 560.0 0.060 0.037 0.043 0.000 0.006 0.000 3/9072 570.0 0.059 0.036 0.043 0.000 0.006 0.000 3/9072 580.0 0.058 0.035 0.042 0.000 0.006 0.000 3/9072 590.0 0.057 0.035 0.041 0.000 0.006 0.000 3/9072 600.0 0.056 0.034 0.040 0.000 0.005 0.000 3/9072 610.0 0.055 0.034 0.040 0.000 0.005 0.000 3/9072 620.0 0.054 0.033 0.039 0.000 0.005 0.000 3/9072 630.0 0.053 0.033 0.038 0.000 0.005 0.000 3/9072 640.0 0.052 0.032 0.038 0.000 0.005 0.000 3/9072 650.0 0.052 0.032 0.037 0.000 0.005 0.000 3/9072 660.0 0.051 0.031 0.037 0.000 0.005 0.000 3/9072 670.0 0.050 0.031 0.036 0.000 0.005 0.000 3/9072 680.0 0.049 0.030 0.036 0.000 0.005 0.000 3/9072 690.0 0.049 0.030 0.035 0.000 0.005 0.000 3/9072 700.0 0.048 0.029 0.035 0.000 0.005 0.000 3/9072 710.0 0.047 0.029 0.034 0.000 0.005 0.000 3/9072 720.0 0.046 0.029 0.034 0.000 0.005 0.000 3/9072 730.0 0.046 0.028 0.033 0.000 0.004 0.000 3/9072 740.0 0.045 0.028 0.033 0.000 0.004 0.000 3/9072 750.0 0.045 0.027 0.032 0.000 0.004 0.000 3/9072 760.0 0.044 0.027 0.032 0.000 0.004 0.000 3/9072 770.0 0.043 0.027 0.031 0.000 0.004 0.000 3/9072 780.0 0.043 0.026 0.031 0.000 0.004 0.000 3/9072 790.0 0.042 0.026 0.031 0.000 0.004 0.000 3/9072 800.0 0.042 0.026 0.030 0.000 0.004 0.000 3/9072 810.0 0.041 0.025 0.030 0.000 0.004 0.000 3/9072 820.0 0.041 0.025 0.030 0.000 0.004 0.000 3/9072 830.0 0.040 0.025 0.029 0.000 0.004 0.000 3/9072 840.0 0.040 0.024 0.029 0.000 0.004 0.000 3/9072 850.0 0.039 0.024 0.028 0.000 0.004 0.000 3/9072 860.0 0.039 0.024 0.028 0.000 0.004 0.000 3/9072 870.0 0.038 0.024 0.028 0.000 0.004 0.000 3/9072 880.0 0.038 0.023 0.028 0.000 0.004 0.000 3/9072 890.0 0.038 0.023 0.027 0.000 0.004 0.000 3/9072 900.0 0.037 0.023 0.027 0.000 0.004 0.000 3/9072 910.0 0.037 0.023 0.027 0.000 0.004 0.000 3/9072 920.0 0.036 0.022 0.026 0.000 0.004 0.000 3/9072 930.0 0.036 0.022 0.026 0.000 0.003 0.000 3/9072 940.0 0.036 0.022 0.026 0.000 0.003 0.000 3/9072 950.0 0.035 0.022 0.025 0.000 0.003 0.000 3/9072 960.0 0.035 0.021 0.025 0.000 0.003 0.000 3/9072 970.0 0.034 0.021 0.025 0.000 0.003 0.000 3/9072 980.0 0.034 0.021 0.025 0.000 0.003 0.000 3/9072 990.0 0.034 0.021 0.024 0.000 0.003 0.000 3/9072 1000.0 0.033 0.021 0.024 0.000 0.003 0.000 3/9072 Thermal conductivity related properties were written into "kappa-m673.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:13:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|