----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:21:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 8.467100438945220 0.000000000000000 0.000000000000000 b 0.000000000000000 7.618614450000000 0.000000000000000 c -0.795847474812711 0.000000000000000 15.318461286545460 Atomic positions (fractional): *1 Na 0.15173737283560 0.00863625959125 0.37088970737003 22.990 2 Na 0.84826262716440 0.50863625959125 0.12911029262997 22.990 3 Na 0.84826262716440 0.99136374040875 0.62911029262997 22.990 4 Na 0.15173737283560 0.49136374040875 0.87088970737003 22.990 *5 In 0.29840987877228 0.80645437509543 0.59923470730071 114.818 6 In 0.70159012122772 0.30645437509543 0.90076529269929 114.818 7 In 0.70159012122772 0.19354562490457 0.40076529269930 114.818 8 In 0.29840987877228 0.69354562490457 0.09923470730070 114.818 *9 I 0.33039236947606 0.66950132414293 0.43773645379460 126.904 10 I 0.66960763052394 0.16950132414293 0.06226354620540 126.904 11 I 0.66960763052394 0.33049867585707 0.56226354620540 126.904 12 I 0.33039236947606 0.83049867585707 0.93773645379460 126.904 *13 I 0.81254247858263 0.85547810545031 0.42595050861686 126.904 14 I 0.18745752141737 0.35547810545031 0.07404949138314 126.904 15 I 0.18745752141737 0.14452189454969 0.57404949138314 126.904 16 I 0.81254247858263 0.64452189454969 0.92595050861686 126.904 *17 I 0.05254576568401 0.63853217495536 0.67651136259132 126.904 18 I 0.94745423431599 0.13853217495536 0.82348863740868 126.904 19 I 0.94745423431599 0.36146782504464 0.32348863740868 126.904 20 I 0.05254576568401 0.86146782504464 0.17651136259132 126.904 *21 I 0.56286282629887 0.78538032272588 0.70591145856148 126.904 22 I 0.43713717370113 0.28538032272588 0.79408854143852 126.904 23 I 0.43713717370113 0.21461967727412 0.29408854143852 126.904 24 I 0.56286282629887 0.71461967727412 0.20591145856148 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.467100438945220 0.000000000000000 0.000000000000000 b 0.000000000000000 7.618614450000000 0.000000000000000 c -0.795847474812711 0.000000000000000 15.318461286545460 Atomic positions (fractional): *1 Na 0.15173737283560 0.00863625959125 0.37088970737003 22.990 > 1 2 Na 0.84826262716440 0.50863625959125 0.12911029262997 22.990 > 2 3 Na 0.84826262716440 0.99136374040875 0.62911029262997 22.990 > 3 4 Na 0.15173737283560 0.49136374040875 0.87088970737003 22.990 > 4 *5 In 0.29840987877228 0.80645437509543 0.59923470730071 114.818 > 5 6 In 0.70159012122772 0.30645437509543 0.90076529269929 114.818 > 6 7 In 0.70159012122772 0.19354562490457 0.40076529269930 114.818 > 7 8 In 0.29840987877228 0.69354562490457 0.09923470730070 114.818 > 8 *9 I 0.33039236947606 0.66950132414293 0.43773645379460 126.904 > 9 10 I 0.66960763052394 0.16950132414293 0.06226354620540 126.904 > 10 11 I 0.66960763052394 0.33049867585707 0.56226354620540 126.904 > 11 12 I 0.33039236947606 0.83049867585707 0.93773645379460 126.904 > 12 *13 I 0.81254247858263 0.85547810545031 0.42595050861686 126.904 > 13 14 I 0.18745752141737 0.35547810545031 0.07404949138314 126.904 > 14 15 I 0.18745752141737 0.14452189454969 0.57404949138314 126.904 > 15 16 I 0.81254247858263 0.64452189454969 0.92595050861686 126.904 > 16 *17 I 0.05254576568401 0.63853217495536 0.67651136259132 126.904 > 17 18 I 0.94745423431599 0.13853217495536 0.82348863740868 126.904 > 18 19 I 0.94745423431599 0.36146782504464 0.32348863740868 126.904 > 19 20 I 0.05254576568401 0.86146782504464 0.17651136259132 126.904 > 20 *21 I 0.56286282629887 0.78538032272588 0.70591145856148 126.904 > 21 22 I 0.43713717370113 0.28538032272588 0.79408854143852 126.904 > 22 23 I 0.43713717370113 0.21461967727412 0.29408854143852 126.904 > 23 24 I 0.56286282629887 0.71461967727412 0.20591145856148 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.934200877890440 0.000000000000000 0.000000000000000 b 0.000000000000000 22.855843350000001 0.000000000000000 c -0.795847474812711 0.000000000000000 15.318461286545460 Atomic positions (fractional): *1 Na 0.07586868641780 0.00287875319708 0.37088970737003 22.990 > 1 2 Na 0.57586868641780 0.00287875319708 0.37088970737003 22.990 > 1 3 Na 0.07586868641780 0.33621208653042 0.37088970737003 22.990 > 1 4 Na 0.57586868641780 0.33621208653042 0.37088970737003 22.990 > 1 5 Na 0.07586868641780 0.66954541986375 0.37088970737003 22.990 > 1 6 Na 0.57586868641780 0.66954541986375 0.37088970737003 22.990 > 1 7 Na 0.42413131358220 0.16954541986375 0.12911029262997 22.990 > 2 8 Na 0.92413131358220 0.16954541986375 0.12911029262997 22.990 > 2 9 Na 0.42413131358220 0.50287875319708 0.12911029262997 22.990 > 2 10 Na 0.92413131358220 0.50287875319708 0.12911029262997 22.990 > 2 11 Na 0.42413131358220 0.83621208653042 0.12911029262997 22.990 > 2 12 Na 0.92413131358220 0.83621208653042 0.12911029262997 22.990 > 2 13 Na 0.42413131358220 0.33045458013625 0.62911029262997 22.990 > 3 14 Na 0.92413131358220 0.33045458013625 0.62911029262997 22.990 > 3 15 Na 0.42413131358220 0.66378791346958 0.62911029262997 22.990 > 3 16 Na 0.92413131358220 0.66378791346958 0.62911029262997 22.990 > 3 17 Na 0.42413131358220 0.99712124680292 0.62911029262997 22.990 > 3 18 Na 0.92413131358220 0.99712124680292 0.62911029262997 22.990 > 3 19 Na 0.07586868641780 0.16378791346958 0.87088970737003 22.990 > 4 20 Na 0.57586868641780 0.16378791346958 0.87088970737003 22.990 > 4 21 Na 0.07586868641780 0.49712124680292 0.87088970737003 22.990 > 4 22 Na 0.57586868641780 0.49712124680292 0.87088970737003 22.990 > 4 23 Na 0.07586868641780 0.83045458013625 0.87088970737003 22.990 > 4 24 Na 0.57586868641780 0.83045458013625 0.87088970737003 22.990 > 4 *25 In 0.14920493938614 0.26881812503181 0.59923470730071 114.818 > 5 26 In 0.64920493938614 0.26881812503181 0.59923470730071 114.818 > 5 27 In 0.14920493938614 0.60215145836514 0.59923470730071 114.818 > 5 28 In 0.64920493938614 0.60215145836514 0.59923470730071 114.818 > 5 29 In 0.14920493938614 0.93548479169848 0.59923470730071 114.818 > 5 30 In 0.64920493938614 0.93548479169848 0.59923470730071 114.818 > 5 31 In 0.35079506061386 0.10215145836514 0.90076529269929 114.818 > 6 32 In 0.85079506061386 0.10215145836514 0.90076529269929 114.818 > 6 33 In 0.35079506061386 0.43548479169848 0.90076529269929 114.818 > 6 34 In 0.85079506061386 0.43548479169848 0.90076529269929 114.818 > 6 35 In 0.35079506061386 0.76881812503181 0.90076529269929 114.818 > 6 36 In 0.85079506061386 0.76881812503181 0.90076529269929 114.818 > 6 37 In 0.35079506061386 0.06451520830152 0.40076529269930 114.818 > 7 38 In 0.85079506061386 0.06451520830152 0.40076529269930 114.818 > 7 39 In 0.35079506061386 0.39784854163486 0.40076529269930 114.818 > 7 40 In 0.85079506061386 0.39784854163486 0.40076529269930 114.818 > 7 41 In 0.35079506061386 0.73118187496819 0.40076529269930 114.818 > 7 42 In 0.85079506061386 0.73118187496819 0.40076529269930 114.818 > 7 43 In 0.14920493938614 0.23118187496819 0.09923470730070 114.818 > 8 44 In 0.64920493938614 0.23118187496819 0.09923470730070 114.818 > 8 45 In 0.14920493938614 0.56451520830152 0.09923470730070 114.818 > 8 46 In 0.64920493938614 0.56451520830152 0.09923470730070 114.818 > 8 47 In 0.14920493938614 0.89784854163486 0.09923470730070 114.818 > 8 48 In 0.64920493938614 0.89784854163486 0.09923470730070 114.818 > 8 *49 I 0.16519618473803 0.22316710804764 0.43773645379460 126.904 > 9 50 I 0.66519618473803 0.22316710804764 0.43773645379460 126.904 > 9 51 I 0.16519618473803 0.55650044138098 0.43773645379460 126.904 > 9 52 I 0.66519618473803 0.55650044138098 0.43773645379460 126.904 > 9 53 I 0.16519618473803 0.88983377471431 0.43773645379460 126.904 > 9 54 I 0.66519618473803 0.88983377471431 0.43773645379460 126.904 > 9 55 I 0.33480381526197 0.05650044138098 0.06226354620540 126.904 > 10 56 I 0.83480381526197 0.05650044138098 0.06226354620540 126.904 > 10 57 I 0.33480381526197 0.38983377471431 0.06226354620540 126.904 > 10 58 I 0.83480381526197 0.38983377471431 0.06226354620540 126.904 > 10 59 I 0.33480381526197 0.72316710804764 0.06226354620540 126.904 > 10 60 I 0.83480381526197 0.72316710804764 0.06226354620540 126.904 > 10 61 I 0.33480381526197 0.11016622528569 0.56226354620540 126.904 > 11 62 I 0.83480381526197 0.11016622528569 0.56226354620540 126.904 > 11 63 I 0.33480381526197 0.44349955861902 0.56226354620540 126.904 > 11 64 I 0.83480381526197 0.44349955861902 0.56226354620540 126.904 > 11 65 I 0.33480381526197 0.77683289195236 0.56226354620540 126.904 > 11 66 I 0.83480381526197 0.77683289195236 0.56226354620540 126.904 > 11 67 I 0.16519618473803 0.27683289195236 0.93773645379460 126.904 > 12 68 I 0.66519618473803 0.27683289195236 0.93773645379460 126.904 > 12 69 I 0.16519618473803 0.61016622528569 0.93773645379460 126.904 > 12 70 I 0.66519618473803 0.61016622528569 0.93773645379460 126.904 > 12 71 I 0.16519618473803 0.94349955861902 0.93773645379460 126.904 > 12 72 I 0.66519618473803 0.94349955861902 0.93773645379460 126.904 > 12 *73 I 0.40627123929132 0.28515936848344 0.42595050861686 126.904 > 13 74 I 0.90627123929132 0.28515936848344 0.42595050861686 126.904 > 13 75 I 0.40627123929132 0.61849270181677 0.42595050861686 126.904 > 13 76 I 0.90627123929132 0.61849270181677 0.42595050861686 126.904 > 13 77 I 0.40627123929132 0.95182603515010 0.42595050861686 126.904 > 13 78 I 0.90627123929132 0.95182603515010 0.42595050861686 126.904 > 13 79 I 0.09372876070868 0.11849270181677 0.07404949138314 126.904 > 14 80 I 0.59372876070868 0.11849270181677 0.07404949138314 126.904 > 14 81 I 0.09372876070868 0.45182603515010 0.07404949138314 126.904 > 14 82 I 0.59372876070868 0.45182603515010 0.07404949138314 126.904 > 14 83 I 0.09372876070868 0.78515936848344 0.07404949138314 126.904 > 14 84 I 0.59372876070868 0.78515936848344 0.07404949138314 126.904 > 14 85 I 0.09372876070868 0.04817396484990 0.57404949138314 126.904 > 15 86 I 0.59372876070868 0.04817396484990 0.57404949138314 126.904 > 15 87 I 0.09372876070868 0.38150729818323 0.57404949138314 126.904 > 15 88 I 0.59372876070868 0.38150729818323 0.57404949138314 126.904 > 15 89 I 0.09372876070868 0.71484063151656 0.57404949138314 126.904 > 15 90 I 0.59372876070868 0.71484063151656 0.57404949138314 126.904 > 15 91 I 0.40627123929132 0.21484063151656 0.92595050861686 126.904 > 16 92 I 0.90627123929132 0.21484063151656 0.92595050861686 126.904 > 16 93 I 0.40627123929132 0.54817396484990 0.92595050861686 126.904 > 16 94 I 0.90627123929132 0.54817396484990 0.92595050861686 126.904 > 16 95 I 0.40627123929132 0.88150729818323 0.92595050861686 126.904 > 16 96 I 0.90627123929132 0.88150729818323 0.92595050861686 126.904 > 16 *97 I 0.02627288284201 0.21284405831845 0.67651136259132 126.904 > 17 98 I 0.52627288284201 0.21284405831845 0.67651136259132 126.904 > 17 99 I 0.02627288284201 0.54617739165179 0.67651136259132 126.904 > 17 100 I 0.52627288284201 0.54617739165179 0.67651136259132 126.904 > 17 101 I 0.02627288284201 0.87951072498512 0.67651136259132 126.904 > 17 102 I 0.52627288284201 0.87951072498512 0.67651136259132 126.904 > 17 103 I 0.47372711715799 0.04617739165179 0.82348863740868 126.904 > 18 104 I 0.97372711715799 0.04617739165179 0.82348863740868 126.904 > 18 105 I 0.47372711715799 0.37951072498512 0.82348863740868 126.904 > 18 106 I 0.97372711715799 0.37951072498512 0.82348863740868 126.904 > 18 107 I 0.47372711715799 0.71284405831845 0.82348863740868 126.904 > 18 108 I 0.97372711715799 0.71284405831845 0.82348863740868 126.904 > 18 109 I 0.47372711715799 0.12048927501488 0.32348863740868 126.904 > 19 110 I 0.97372711715799 0.12048927501488 0.32348863740868 126.904 > 19 111 I 0.47372711715799 0.45382260834821 0.32348863740868 126.904 > 19 112 I 0.97372711715799 0.45382260834821 0.32348863740868 126.904 > 19 113 I 0.47372711715799 0.78715594168155 0.32348863740868 126.904 > 19 114 I 0.97372711715799 0.78715594168155 0.32348863740868 126.904 > 19 115 I 0.02627288284201 0.28715594168155 0.17651136259132 126.904 > 20 116 I 0.52627288284201 0.28715594168155 0.17651136259132 126.904 > 20 117 I 0.02627288284201 0.62048927501488 0.17651136259132 126.904 > 20 118 I 0.52627288284201 0.62048927501488 0.17651136259132 126.904 > 20 119 I 0.02627288284201 0.95382260834821 0.17651136259132 126.904 > 20 120 I 0.52627288284201 0.95382260834821 0.17651136259132 126.904 > 20 *121 I 0.28143141314943 0.26179344090863 0.70591145856148 126.904 > 21 122 I 0.78143141314943 0.26179344090863 0.70591145856148 126.904 > 21 123 I 0.28143141314943 0.59512677424196 0.70591145856148 126.904 > 21 124 I 0.78143141314943 0.59512677424196 0.70591145856148 126.904 > 21 125 I 0.28143141314943 0.92846010757529 0.70591145856148 126.904 > 21 126 I 0.78143141314943 0.92846010757529 0.70591145856148 126.904 > 21 127 I 0.21856858685057 0.09512677424196 0.79408854143852 126.904 > 22 128 I 0.71856858685057 0.09512677424196 0.79408854143852 126.904 > 22 129 I 0.21856858685057 0.42846010757529 0.79408854143852 126.904 > 22 130 I 0.71856858685057 0.42846010757529 0.79408854143852 126.904 > 22 131 I 0.21856858685057 0.76179344090863 0.79408854143852 126.904 > 22 132 I 0.71856858685057 0.76179344090863 0.79408854143852 126.904 > 22 133 I 0.21856858685057 0.07153989242471 0.29408854143852 126.904 > 23 134 I 0.71856858685057 0.07153989242471 0.29408854143852 126.904 > 23 135 I 0.21856858685057 0.40487322575804 0.29408854143852 126.904 > 23 136 I 0.71856858685057 0.40487322575804 0.29408854143852 126.904 > 23 137 I 0.21856858685057 0.73820655909137 0.29408854143852 126.904 > 23 138 I 0.71856858685057 0.73820655909137 0.29408854143852 126.904 > 23 139 I 0.28143141314943 0.23820655909137 0.20591145856148 126.904 > 24 140 I 0.78143141314943 0.23820655909137 0.20591145856148 126.904 > 24 141 I 0.28143141314943 0.57153989242471 0.20591145856148 126.904 > 24 142 I 0.78143141314943 0.57153989242471 0.20591145856148 126.904 > 24 143 I 0.28143141314943 0.90487322575804 0.20591145856148 126.904 > 24 144 I 0.78143141314943 0.90487322575804 0.20591145856148 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1572214 0.0000000 0.0650149 0.0000000 3.9183932 0.0000000 0.0650118 0.0000000 4.2140944 -------------------------- Born effective charges -------------------------- 1 Na 1.3267962 0.0019411 -0.1010536 -0.0588912 1.0151742 -0.0354365 0.1385668 -0.0200580 1.2911209 2 Na 1.3267962 -0.0019411 -0.1010536 0.0588912 1.0151742 0.0354365 0.1385668 0.0200580 1.2911209 3 Na 1.3267962 0.0019411 -0.1010536 -0.0588912 1.0151742 -0.0354365 0.1385668 -0.0200580 1.2911209 4 Na 1.3267962 -0.0019411 -0.1010536 0.0588912 1.0151742 0.0354365 0.1385668 0.0200580 1.2911209 5 In 2.5429455 -0.0044207 0.1160921 -0.0936357 2.2898218 -0.1363127 -0.0054864 0.0378116 2.4620264 6 In 2.5429455 0.0044207 0.1160921 0.0936357 2.2898218 0.1363127 -0.0054864 -0.0378116 2.4620264 7 In 2.5429455 -0.0044207 0.1160921 -0.0936357 2.2898218 -0.1363127 -0.0054864 0.0378116 2.4620264 8 In 2.5429455 0.0044207 0.1160921 0.0936357 2.2898218 0.1363127 -0.0054864 -0.0378116 2.4620264 9 I -0.5003436 0.0796770 0.0334849 0.1288432 -0.6447952 -0.2056299 -0.0627130 -0.2168787 -1.2406506 10 I -0.5003436 -0.0796770 0.0334849 -0.1288432 -0.6447952 0.2056299 -0.0627130 0.2168787 -1.2406506 11 I -0.5003436 0.0796770 0.0334849 0.1288432 -0.6447952 -0.2056299 -0.0627130 -0.2168787 -1.2406506 12 I -0.5003436 -0.0796770 0.0334849 -0.1288432 -0.6447952 0.2056299 -0.0627130 0.2168787 -1.2406506 13 I -0.7838825 0.1607500 -0.1120635 0.3415813 -1.1993970 0.1430135 -0.0829099 -0.0213843 -0.8621953 14 I -0.7838825 -0.1607500 -0.1120635 -0.3415813 -1.1993970 -0.1430135 -0.0829099 0.0213843 -0.8621953 15 I -0.7838825 0.1607500 -0.1120635 0.3415813 -1.1993970 0.1430135 -0.0829099 -0.0213843 -0.8621953 16 I -0.7838825 -0.1607500 -0.1120635 -0.3415813 -1.1993970 -0.1430135 -0.0829099 0.0213843 -0.8621953 17 I -1.2335601 -0.1662062 0.3581788 -0.1906510 -0.9347335 0.3912196 0.2874573 0.3236060 -0.8961116 18 I -1.2335601 0.1662062 0.3581788 0.1906510 -0.9347335 -0.3912196 0.2874573 -0.3236060 -0.8961116 19 I -1.2335601 -0.1662062 0.3581788 -0.1906510 -0.9347335 0.3912196 0.2874573 0.3236060 -0.8961116 20 I -1.2335601 0.1662062 0.3581788 0.1906510 -0.9347335 -0.3912196 0.2874573 -0.3236060 -0.8961116 21 I -1.3519555 -0.0995031 -0.2946386 -0.0607025 -0.5260702 -0.0108066 -0.2749148 -0.0374727 -0.7541897 22 I -1.3519555 0.0995031 -0.2946386 0.0607025 -0.5260702 0.0108066 -0.2749148 0.0374727 -0.7541897 23 I -1.3519555 -0.0995031 -0.2946386 -0.0607025 -0.5260702 -0.0108066 -0.2749148 -0.0374727 -0.7541897 24 I -1.3519555 0.0995031 -0.2946386 0.0607025 -0.5260702 0.0108066 -0.2749148 0.0374727 -0.7541897 ---------------------------------------------------------------------------- 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) 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: 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) 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: 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, 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 |-- (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 ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 720 - Time: 2.412 Solver_block: 200 / 720 - Time: 1.634 Solver_block: 300 / 720 - Time: 1.428 Solver_block: 400 / 720 - Time: 1.329 Solver_block: 500 / 720 - Time: 2.149 Solver_block: 600 / 720 - Time: 1.212 Solver_block: 700 / 720 - Time: 2.964 Solver_block: 720 / 720 - Time: 0.928 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.885 --------------------------------- 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) 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: 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) 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: 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, 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 |-- (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 Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:22:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:22:10]------------------------- 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 8.467100438945220 0.000000000000000 0.000000000000000 b 0.000000000000000 7.618614450000000 0.000000000000000 c -0.795847474812711 0.000000000000000 15.318461286545460 Atomic positions (fractional): 1 Na 0.15173737283560 0.00863625959125 0.37088970737003 22.990 2 Na 0.84826262716440 0.50863625959125 0.12911029262997 22.990 3 Na 0.84826262716440 0.99136374040875 0.62911029262997 22.990 4 Na 0.15173737283560 0.49136374040875 0.87088970737003 22.990 5 In 0.29840987877228 0.80645437509543 0.59923470730071 114.818 6 In 0.70159012122772 0.30645437509543 0.90076529269929 114.818 7 In 0.70159012122772 0.19354562490457 0.40076529269930 114.818 8 In 0.29840987877228 0.69354562490457 0.09923470730070 114.818 9 I 0.33039236947606 0.66950132414293 0.43773645379460 126.904 10 I 0.66960763052394 0.16950132414293 0.06226354620540 126.904 11 I 0.66960763052394 0.33049867585707 0.56226354620540 126.904 12 I 0.33039236947606 0.83049867585707 0.93773645379460 126.904 13 I 0.81254247858263 0.85547810545031 0.42595050861686 126.904 14 I 0.18745752141737 0.35547810545031 0.07404949138314 126.904 15 I 0.18745752141737 0.14452189454969 0.57404949138314 126.904 16 I 0.81254247858263 0.64452189454969 0.92595050861686 126.904 17 I 0.05254576568401 0.63853217495536 0.67651136259132 126.904 18 I 0.94745423431599 0.13853217495536 0.82348863740868 126.904 19 I 0.94745423431599 0.36146782504464 0.32348863740868 126.904 20 I 0.05254576568401 0.86146782504464 0.17651136259132 126.904 21 I 0.56286282629887 0.78538032272588 0.70591145856148 126.904 22 I 0.43713717370113 0.28538032272588 0.79408854143852 126.904 23 I 0.43713717370113 0.21461967727412 0.29408854143852 126.904 24 I 0.56286282629887 0.71461967727412 0.20591145856148 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.934200877890440 0.000000000000000 0.000000000000000 b 0.000000000000000 22.855843350000001 0.000000000000000 c -0.795847474812711 0.000000000000000 15.318461286545460 Atomic positions (fractional): 1 Na 0.07586868641780 0.00287875319708 0.37088970737003 22.990 > 1 2 Na 0.57586868641780 0.00287875319708 0.37088970737003 22.990 > 1 3 Na 0.07586868641780 0.33621208653042 0.37088970737003 22.990 > 1 4 Na 0.57586868641780 0.33621208653042 0.37088970737003 22.990 > 1 5 Na 0.07586868641780 0.66954541986375 0.37088970737003 22.990 > 1 6 Na 0.57586868641780 0.66954541986375 0.37088970737003 22.990 > 1 7 Na 0.42413131358220 0.16954541986375 0.12911029262997 22.990 > 7 8 Na 0.92413131358220 0.16954541986375 0.12911029262997 22.990 > 7 9 Na 0.42413131358220 0.50287875319708 0.12911029262997 22.990 > 7 10 Na 0.92413131358220 0.50287875319708 0.12911029262997 22.990 > 7 11 Na 0.42413131358220 0.83621208653042 0.12911029262997 22.990 > 7 12 Na 0.92413131358220 0.83621208653042 0.12911029262997 22.990 > 7 13 Na 0.42413131358220 0.33045458013625 0.62911029262997 22.990 > 13 14 Na 0.92413131358220 0.33045458013625 0.62911029262997 22.990 > 13 15 Na 0.42413131358220 0.66378791346958 0.62911029262997 22.990 > 13 16 Na 0.92413131358220 0.66378791346958 0.62911029262997 22.990 > 13 17 Na 0.42413131358220 0.99712124680292 0.62911029262997 22.990 > 13 18 Na 0.92413131358220 0.99712124680292 0.62911029262997 22.990 > 13 19 Na 0.07586868641780 0.16378791346958 0.87088970737003 22.990 > 19 20 Na 0.57586868641780 0.16378791346958 0.87088970737003 22.990 > 19 21 Na 0.07586868641780 0.49712124680292 0.87088970737003 22.990 > 19 22 Na 0.57586868641780 0.49712124680292 0.87088970737003 22.990 > 19 23 Na 0.07586868641780 0.83045458013625 0.87088970737003 22.990 > 19 24 Na 0.57586868641780 0.83045458013625 0.87088970737003 22.990 > 19 25 In 0.14920493938614 0.26881812503181 0.59923470730071 114.818 > 25 26 In 0.64920493938614 0.26881812503181 0.59923470730071 114.818 > 25 27 In 0.14920493938614 0.60215145836514 0.59923470730071 114.818 > 25 28 In 0.64920493938614 0.60215145836514 0.59923470730071 114.818 > 25 29 In 0.14920493938614 0.93548479169848 0.59923470730071 114.818 > 25 30 In 0.64920493938614 0.93548479169848 0.59923470730071 114.818 > 25 31 In 0.35079506061386 0.10215145836514 0.90076529269929 114.818 > 31 32 In 0.85079506061386 0.10215145836514 0.90076529269929 114.818 > 31 33 In 0.35079506061386 0.43548479169848 0.90076529269929 114.818 > 31 34 In 0.85079506061386 0.43548479169848 0.90076529269929 114.818 > 31 35 In 0.35079506061386 0.76881812503181 0.90076529269929 114.818 > 31 36 In 0.85079506061386 0.76881812503181 0.90076529269929 114.818 > 31 37 In 0.35079506061386 0.06451520830152 0.40076529269930 114.818 > 37 38 In 0.85079506061386 0.06451520830152 0.40076529269930 114.818 > 37 39 In 0.35079506061386 0.39784854163486 0.40076529269930 114.818 > 37 40 In 0.85079506061386 0.39784854163486 0.40076529269930 114.818 > 37 41 In 0.35079506061386 0.73118187496819 0.40076529269930 114.818 > 37 42 In 0.85079506061386 0.73118187496819 0.40076529269930 114.818 > 37 43 In 0.14920493938614 0.23118187496819 0.09923470730070 114.818 > 43 44 In 0.64920493938614 0.23118187496819 0.09923470730070 114.818 > 43 45 In 0.14920493938614 0.56451520830152 0.09923470730070 114.818 > 43 46 In 0.64920493938614 0.56451520830152 0.09923470730070 114.818 > 43 47 In 0.14920493938614 0.89784854163486 0.09923470730070 114.818 > 43 48 In 0.64920493938614 0.89784854163486 0.09923470730070 114.818 > 43 49 I 0.16519618473803 0.22316710804764 0.43773645379460 126.904 > 49 50 I 0.66519618473803 0.22316710804764 0.43773645379460 126.904 > 49 51 I 0.16519618473803 0.55650044138098 0.43773645379460 126.904 > 49 52 I 0.66519618473803 0.55650044138098 0.43773645379460 126.904 > 49 53 I 0.16519618473803 0.88983377471431 0.43773645379460 126.904 > 49 54 I 0.66519618473803 0.88983377471431 0.43773645379460 126.904 > 49 55 I 0.33480381526197 0.05650044138098 0.06226354620540 126.904 > 55 56 I 0.83480381526197 0.05650044138098 0.06226354620540 126.904 > 55 57 I 0.33480381526197 0.38983377471431 0.06226354620540 126.904 > 55 58 I 0.83480381526197 0.38983377471431 0.06226354620540 126.904 > 55 59 I 0.33480381526197 0.72316710804764 0.06226354620540 126.904 > 55 60 I 0.83480381526197 0.72316710804764 0.06226354620540 126.904 > 55 61 I 0.33480381526197 0.11016622528569 0.56226354620540 126.904 > 61 62 I 0.83480381526197 0.11016622528569 0.56226354620540 126.904 > 61 63 I 0.33480381526197 0.44349955861902 0.56226354620540 126.904 > 61 64 I 0.83480381526197 0.44349955861902 0.56226354620540 126.904 > 61 65 I 0.33480381526197 0.77683289195236 0.56226354620540 126.904 > 61 66 I 0.83480381526197 0.77683289195236 0.56226354620540 126.904 > 61 67 I 0.16519618473803 0.27683289195236 0.93773645379460 126.904 > 67 68 I 0.66519618473803 0.27683289195236 0.93773645379460 126.904 > 67 69 I 0.16519618473803 0.61016622528569 0.93773645379460 126.904 > 67 70 I 0.66519618473803 0.61016622528569 0.93773645379460 126.904 > 67 71 I 0.16519618473803 0.94349955861902 0.93773645379460 126.904 > 67 72 I 0.66519618473803 0.94349955861902 0.93773645379460 126.904 > 67 73 I 0.40627123929132 0.28515936848344 0.42595050861686 126.904 > 73 74 I 0.90627123929132 0.28515936848344 0.42595050861686 126.904 > 73 75 I 0.40627123929132 0.61849270181677 0.42595050861686 126.904 > 73 76 I 0.90627123929132 0.61849270181677 0.42595050861686 126.904 > 73 77 I 0.40627123929132 0.95182603515010 0.42595050861686 126.904 > 73 78 I 0.90627123929132 0.95182603515010 0.42595050861686 126.904 > 73 79 I 0.09372876070868 0.11849270181677 0.07404949138314 126.904 > 79 80 I 0.59372876070868 0.11849270181677 0.07404949138314 126.904 > 79 81 I 0.09372876070868 0.45182603515010 0.07404949138314 126.904 > 79 82 I 0.59372876070868 0.45182603515010 0.07404949138314 126.904 > 79 83 I 0.09372876070868 0.78515936848344 0.07404949138314 126.904 > 79 84 I 0.59372876070868 0.78515936848344 0.07404949138314 126.904 > 79 85 I 0.09372876070868 0.04817396484990 0.57404949138314 126.904 > 85 86 I 0.59372876070868 0.04817396484990 0.57404949138314 126.904 > 85 87 I 0.09372876070868 0.38150729818323 0.57404949138314 126.904 > 85 88 I 0.59372876070868 0.38150729818323 0.57404949138314 126.904 > 85 89 I 0.09372876070868 0.71484063151656 0.57404949138314 126.904 > 85 90 I 0.59372876070868 0.71484063151656 0.57404949138314 126.904 > 85 91 I 0.40627123929132 0.21484063151656 0.92595050861686 126.904 > 91 92 I 0.90627123929132 0.21484063151656 0.92595050861686 126.904 > 91 93 I 0.40627123929132 0.54817396484990 0.92595050861686 126.904 > 91 94 I 0.90627123929132 0.54817396484990 0.92595050861686 126.904 > 91 95 I 0.40627123929132 0.88150729818323 0.92595050861686 126.904 > 91 96 I 0.90627123929132 0.88150729818323 0.92595050861686 126.904 > 91 97 I 0.02627288284201 0.21284405831845 0.67651136259132 126.904 > 97 98 I 0.52627288284201 0.21284405831845 0.67651136259132 126.904 > 97 99 I 0.02627288284201 0.54617739165179 0.67651136259132 126.904 > 97 100 I 0.52627288284201 0.54617739165179 0.67651136259132 126.904 > 97 101 I 0.02627288284201 0.87951072498512 0.67651136259132 126.904 > 97 102 I 0.52627288284201 0.87951072498512 0.67651136259132 126.904 > 97 103 I 0.47372711715799 0.04617739165179 0.82348863740868 126.904 > 103 104 I 0.97372711715799 0.04617739165179 0.82348863740868 126.904 > 103 105 I 0.47372711715799 0.37951072498512 0.82348863740868 126.904 > 103 106 I 0.97372711715799 0.37951072498512 0.82348863740868 126.904 > 103 107 I 0.47372711715799 0.71284405831845 0.82348863740868 126.904 > 103 108 I 0.97372711715799 0.71284405831845 0.82348863740868 126.904 > 103 109 I 0.47372711715799 0.12048927501488 0.32348863740868 126.904 > 109 110 I 0.97372711715799 0.12048927501488 0.32348863740868 126.904 > 109 111 I 0.47372711715799 0.45382260834821 0.32348863740868 126.904 > 109 112 I 0.97372711715799 0.45382260834821 0.32348863740868 126.904 > 109 113 I 0.47372711715799 0.78715594168155 0.32348863740868 126.904 > 109 114 I 0.97372711715799 0.78715594168155 0.32348863740868 126.904 > 109 115 I 0.02627288284201 0.28715594168155 0.17651136259132 126.904 > 115 116 I 0.52627288284201 0.28715594168155 0.17651136259132 126.904 > 115 117 I 0.02627288284201 0.62048927501488 0.17651136259132 126.904 > 115 118 I 0.52627288284201 0.62048927501488 0.17651136259132 126.904 > 115 119 I 0.02627288284201 0.95382260834821 0.17651136259132 126.904 > 115 120 I 0.52627288284201 0.95382260834821 0.17651136259132 126.904 > 115 121 I 0.28143141314943 0.26179344090863 0.70591145856148 126.904 > 121 122 I 0.78143141314943 0.26179344090863 0.70591145856148 126.904 > 121 123 I 0.28143141314943 0.59512677424196 0.70591145856148 126.904 > 121 124 I 0.78143141314943 0.59512677424196 0.70591145856148 126.904 > 121 125 I 0.28143141314943 0.92846010757529 0.70591145856148 126.904 > 121 126 I 0.78143141314943 0.92846010757529 0.70591145856148 126.904 > 121 127 I 0.21856858685057 0.09512677424196 0.79408854143852 126.904 > 127 128 I 0.71856858685057 0.09512677424196 0.79408854143852 126.904 > 127 129 I 0.21856858685057 0.42846010757529 0.79408854143852 126.904 > 127 130 I 0.71856858685057 0.42846010757529 0.79408854143852 126.904 > 127 131 I 0.21856858685057 0.76179344090863 0.79408854143852 126.904 > 127 132 I 0.71856858685057 0.76179344090863 0.79408854143852 126.904 > 127 133 I 0.21856858685057 0.07153989242471 0.29408854143852 126.904 > 133 134 I 0.71856858685057 0.07153989242471 0.29408854143852 126.904 > 133 135 I 0.21856858685057 0.40487322575804 0.29408854143852 126.904 > 133 136 I 0.71856858685057 0.40487322575804 0.29408854143852 126.904 > 133 137 I 0.21856858685057 0.73820655909137 0.29408854143852 126.904 > 133 138 I 0.71856858685057 0.73820655909137 0.29408854143852 126.904 > 133 139 I 0.28143141314943 0.23820655909137 0.20591145856148 126.904 > 139 140 I 0.78143141314943 0.23820655909137 0.20591145856148 126.904 > 139 141 I 0.28143141314943 0.57153989242471 0.20591145856148 126.904 > 139 142 I 0.78143141314943 0.57153989242471 0.20591145856148 126.904 > 139 143 I 0.28143141314943 0.90487322575804 0.20591145856148 126.904 > 139 144 I 0.78143141314943 0.90487322575804 0.20591145856148 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1572214 0.0000000 0.0650149 0.0000000 3.9183932 0.0000000 0.0650118 0.0000000 4.2140944 -------------------------- Born effective charges -------------------------- 1 Na 1.3267962 0.0019411 -0.1010536 -0.0588912 1.0151742 -0.0354365 0.1385668 -0.0200580 1.2911209 2 Na 1.3267962 -0.0019411 -0.1010536 0.0588912 1.0151742 0.0354365 0.1385668 0.0200580 1.2911209 3 Na 1.3267962 0.0019411 -0.1010536 -0.0588912 1.0151742 -0.0354365 0.1385668 -0.0200580 1.2911209 4 Na 1.3267962 -0.0019411 -0.1010536 0.0588912 1.0151742 0.0354365 0.1385668 0.0200580 1.2911209 5 In 2.5429455 -0.0044207 0.1160921 -0.0936357 2.2898218 -0.1363127 -0.0054864 0.0378116 2.4620264 6 In 2.5429455 0.0044207 0.1160921 0.0936357 2.2898218 0.1363127 -0.0054864 -0.0378116 2.4620264 7 In 2.5429455 -0.0044207 0.1160921 -0.0936357 2.2898218 -0.1363127 -0.0054864 0.0378116 2.4620264 8 In 2.5429455 0.0044207 0.1160921 0.0936357 2.2898218 0.1363127 -0.0054864 -0.0378116 2.4620264 9 I -0.5003436 0.0796770 0.0334849 0.1288432 -0.6447952 -0.2056299 -0.0627130 -0.2168787 -1.2406506 10 I -0.5003436 -0.0796770 0.0334849 -0.1288432 -0.6447952 0.2056299 -0.0627130 0.2168787 -1.2406506 11 I -0.5003436 0.0796770 0.0334849 0.1288432 -0.6447952 -0.2056299 -0.0627130 -0.2168787 -1.2406506 12 I -0.5003436 -0.0796770 0.0334849 -0.1288432 -0.6447952 0.2056299 -0.0627130 0.2168787 -1.2406506 13 I -0.7838825 0.1607500 -0.1120635 0.3415813 -1.1993970 0.1430135 -0.0829099 -0.0213843 -0.8621953 14 I -0.7838825 -0.1607500 -0.1120635 -0.3415813 -1.1993970 -0.1430135 -0.0829099 0.0213843 -0.8621953 15 I -0.7838825 0.1607500 -0.1120635 0.3415813 -1.1993970 0.1430135 -0.0829099 -0.0213843 -0.8621953 16 I -0.7838825 -0.1607500 -0.1120635 -0.3415813 -1.1993970 -0.1430135 -0.0829099 0.0213843 -0.8621953 17 I -1.2335601 -0.1662062 0.3581788 -0.1906510 -0.9347335 0.3912196 0.2874573 0.3236060 -0.8961116 18 I -1.2335601 0.1662062 0.3581788 0.1906510 -0.9347335 -0.3912196 0.2874573 -0.3236060 -0.8961116 19 I -1.2335601 -0.1662062 0.3581788 -0.1906510 -0.9347335 0.3912196 0.2874573 0.3236060 -0.8961116 20 I -1.2335601 0.1662062 0.3581788 0.1906510 -0.9347335 -0.3912196 0.2874573 -0.3236060 -0.8961116 21 I -1.3519555 -0.0995031 -0.2946386 -0.0607025 -0.5260702 -0.0108066 -0.2749148 -0.0374727 -0.7541897 22 I -1.3519555 0.0995031 -0.2946386 0.0607025 -0.5260702 0.0108066 -0.2749148 0.0374727 -0.7541897 23 I -1.3519555 -0.0995031 -0.2946386 -0.0607025 -0.5260702 -0.0108066 -0.2749148 -0.0374727 -0.7541897 24 I -1.3519555 0.0995031 -0.2946386 0.0607025 -0.5260702 0.0108066 -0.2749148 0.0374727 -0.7541897 ---------------------------------------------------------------------------- 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 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:22:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:22:53]------------------------- 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 8.467100438945220 0.000000000000000 0.000000000000000 b 0.000000000000000 7.618614450000000 0.000000000000000 c -0.795847474812711 0.000000000000000 15.318461286545460 Atomic positions (fractional): 1 Na 0.15173737283560 0.00863625959125 0.37088970737003 22.990 2 Na 0.84826262716440 0.50863625959125 0.12911029262997 22.990 3 Na 0.84826262716440 0.99136374040875 0.62911029262997 22.990 4 Na 0.15173737283560 0.49136374040875 0.87088970737003 22.990 5 In 0.29840987877228 0.80645437509543 0.59923470730071 114.818 6 In 0.70159012122772 0.30645437509543 0.90076529269929 114.818 7 In 0.70159012122772 0.19354562490457 0.40076529269930 114.818 8 In 0.29840987877228 0.69354562490457 0.09923470730070 114.818 9 I 0.33039236947606 0.66950132414293 0.43773645379460 126.904 10 I 0.66960763052394 0.16950132414293 0.06226354620540 126.904 11 I 0.66960763052394 0.33049867585707 0.56226354620540 126.904 12 I 0.33039236947606 0.83049867585707 0.93773645379460 126.904 13 I 0.81254247858263 0.85547810545031 0.42595050861686 126.904 14 I 0.18745752141737 0.35547810545031 0.07404949138314 126.904 15 I 0.18745752141737 0.14452189454969 0.57404949138314 126.904 16 I 0.81254247858263 0.64452189454969 0.92595050861686 126.904 17 I 0.05254576568401 0.63853217495536 0.67651136259132 126.904 18 I 0.94745423431599 0.13853217495536 0.82348863740868 126.904 19 I 0.94745423431599 0.36146782504464 0.32348863740868 126.904 20 I 0.05254576568401 0.86146782504464 0.17651136259132 126.904 21 I 0.56286282629887 0.78538032272588 0.70591145856148 126.904 22 I 0.43713717370113 0.28538032272588 0.79408854143852 126.904 23 I 0.43713717370113 0.21461967727412 0.29408854143852 126.904 24 I 0.56286282629887 0.71461967727412 0.20591145856148 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.934200877890440 0.000000000000000 0.000000000000000 b 0.000000000000000 22.855843350000001 0.000000000000000 c -0.795847474812711 0.000000000000000 15.318461286545460 Atomic positions (fractional): 1 Na 0.07586868641780 0.00287875319708 0.37088970737003 22.990 > 1 2 Na 0.57586868641780 0.00287875319708 0.37088970737003 22.990 > 1 3 Na 0.07586868641780 0.33621208653042 0.37088970737003 22.990 > 1 4 Na 0.57586868641780 0.33621208653042 0.37088970737003 22.990 > 1 5 Na 0.07586868641780 0.66954541986375 0.37088970737003 22.990 > 1 6 Na 0.57586868641780 0.66954541986375 0.37088970737003 22.990 > 1 7 Na 0.42413131358220 0.16954541986375 0.12911029262997 22.990 > 7 8 Na 0.92413131358220 0.16954541986375 0.12911029262997 22.990 > 7 9 Na 0.42413131358220 0.50287875319708 0.12911029262997 22.990 > 7 10 Na 0.92413131358220 0.50287875319708 0.12911029262997 22.990 > 7 11 Na 0.42413131358220 0.83621208653042 0.12911029262997 22.990 > 7 12 Na 0.92413131358220 0.83621208653042 0.12911029262997 22.990 > 7 13 Na 0.42413131358220 0.33045458013625 0.62911029262997 22.990 > 13 14 Na 0.92413131358220 0.33045458013625 0.62911029262997 22.990 > 13 15 Na 0.42413131358220 0.66378791346958 0.62911029262997 22.990 > 13 16 Na 0.92413131358220 0.66378791346958 0.62911029262997 22.990 > 13 17 Na 0.42413131358220 0.99712124680292 0.62911029262997 22.990 > 13 18 Na 0.92413131358220 0.99712124680292 0.62911029262997 22.990 > 13 19 Na 0.07586868641780 0.16378791346958 0.87088970737003 22.990 > 19 20 Na 0.57586868641780 0.16378791346958 0.87088970737003 22.990 > 19 21 Na 0.07586868641780 0.49712124680292 0.87088970737003 22.990 > 19 22 Na 0.57586868641780 0.49712124680292 0.87088970737003 22.990 > 19 23 Na 0.07586868641780 0.83045458013625 0.87088970737003 22.990 > 19 24 Na 0.57586868641780 0.83045458013625 0.87088970737003 22.990 > 19 25 In 0.14920493938614 0.26881812503181 0.59923470730071 114.818 > 25 26 In 0.64920493938614 0.26881812503181 0.59923470730071 114.818 > 25 27 In 0.14920493938614 0.60215145836514 0.59923470730071 114.818 > 25 28 In 0.64920493938614 0.60215145836514 0.59923470730071 114.818 > 25 29 In 0.14920493938614 0.93548479169848 0.59923470730071 114.818 > 25 30 In 0.64920493938614 0.93548479169848 0.59923470730071 114.818 > 25 31 In 0.35079506061386 0.10215145836514 0.90076529269929 114.818 > 31 32 In 0.85079506061386 0.10215145836514 0.90076529269929 114.818 > 31 33 In 0.35079506061386 0.43548479169848 0.90076529269929 114.818 > 31 34 In 0.85079506061386 0.43548479169848 0.90076529269929 114.818 > 31 35 In 0.35079506061386 0.76881812503181 0.90076529269929 114.818 > 31 36 In 0.85079506061386 0.76881812503181 0.90076529269929 114.818 > 31 37 In 0.35079506061386 0.06451520830152 0.40076529269930 114.818 > 37 38 In 0.85079506061386 0.06451520830152 0.40076529269930 114.818 > 37 39 In 0.35079506061386 0.39784854163486 0.40076529269930 114.818 > 37 40 In 0.85079506061386 0.39784854163486 0.40076529269930 114.818 > 37 41 In 0.35079506061386 0.73118187496819 0.40076529269930 114.818 > 37 42 In 0.85079506061386 0.73118187496819 0.40076529269930 114.818 > 37 43 In 0.14920493938614 0.23118187496819 0.09923470730070 114.818 > 43 44 In 0.64920493938614 0.23118187496819 0.09923470730070 114.818 > 43 45 In 0.14920493938614 0.56451520830152 0.09923470730070 114.818 > 43 46 In 0.64920493938614 0.56451520830152 0.09923470730070 114.818 > 43 47 In 0.14920493938614 0.89784854163486 0.09923470730070 114.818 > 43 48 In 0.64920493938614 0.89784854163486 0.09923470730070 114.818 > 43 49 I 0.16519618473803 0.22316710804764 0.43773645379460 126.904 > 49 50 I 0.66519618473803 0.22316710804764 0.43773645379460 126.904 > 49 51 I 0.16519618473803 0.55650044138098 0.43773645379460 126.904 > 49 52 I 0.66519618473803 0.55650044138098 0.43773645379460 126.904 > 49 53 I 0.16519618473803 0.88983377471431 0.43773645379460 126.904 > 49 54 I 0.66519618473803 0.88983377471431 0.43773645379460 126.904 > 49 55 I 0.33480381526197 0.05650044138098 0.06226354620540 126.904 > 55 56 I 0.83480381526197 0.05650044138098 0.06226354620540 126.904 > 55 57 I 0.33480381526197 0.38983377471431 0.06226354620540 126.904 > 55 58 I 0.83480381526197 0.38983377471431 0.06226354620540 126.904 > 55 59 I 0.33480381526197 0.72316710804764 0.06226354620540 126.904 > 55 60 I 0.83480381526197 0.72316710804764 0.06226354620540 126.904 > 55 61 I 0.33480381526197 0.11016622528569 0.56226354620540 126.904 > 61 62 I 0.83480381526197 0.11016622528569 0.56226354620540 126.904 > 61 63 I 0.33480381526197 0.44349955861902 0.56226354620540 126.904 > 61 64 I 0.83480381526197 0.44349955861902 0.56226354620540 126.904 > 61 65 I 0.33480381526197 0.77683289195236 0.56226354620540 126.904 > 61 66 I 0.83480381526197 0.77683289195236 0.56226354620540 126.904 > 61 67 I 0.16519618473803 0.27683289195236 0.93773645379460 126.904 > 67 68 I 0.66519618473803 0.27683289195236 0.93773645379460 126.904 > 67 69 I 0.16519618473803 0.61016622528569 0.93773645379460 126.904 > 67 70 I 0.66519618473803 0.61016622528569 0.93773645379460 126.904 > 67 71 I 0.16519618473803 0.94349955861902 0.93773645379460 126.904 > 67 72 I 0.66519618473803 0.94349955861902 0.93773645379460 126.904 > 67 73 I 0.40627123929132 0.28515936848344 0.42595050861686 126.904 > 73 74 I 0.90627123929132 0.28515936848344 0.42595050861686 126.904 > 73 75 I 0.40627123929132 0.61849270181677 0.42595050861686 126.904 > 73 76 I 0.90627123929132 0.61849270181677 0.42595050861686 126.904 > 73 77 I 0.40627123929132 0.95182603515010 0.42595050861686 126.904 > 73 78 I 0.90627123929132 0.95182603515010 0.42595050861686 126.904 > 73 79 I 0.09372876070868 0.11849270181677 0.07404949138314 126.904 > 79 80 I 0.59372876070868 0.11849270181677 0.07404949138314 126.904 > 79 81 I 0.09372876070868 0.45182603515010 0.07404949138314 126.904 > 79 82 I 0.59372876070868 0.45182603515010 0.07404949138314 126.904 > 79 83 I 0.09372876070868 0.78515936848344 0.07404949138314 126.904 > 79 84 I 0.59372876070868 0.78515936848344 0.07404949138314 126.904 > 79 85 I 0.09372876070868 0.04817396484990 0.57404949138314 126.904 > 85 86 I 0.59372876070868 0.04817396484990 0.57404949138314 126.904 > 85 87 I 0.09372876070868 0.38150729818323 0.57404949138314 126.904 > 85 88 I 0.59372876070868 0.38150729818323 0.57404949138314 126.904 > 85 89 I 0.09372876070868 0.71484063151656 0.57404949138314 126.904 > 85 90 I 0.59372876070868 0.71484063151656 0.57404949138314 126.904 > 85 91 I 0.40627123929132 0.21484063151656 0.92595050861686 126.904 > 91 92 I 0.90627123929132 0.21484063151656 0.92595050861686 126.904 > 91 93 I 0.40627123929132 0.54817396484990 0.92595050861686 126.904 > 91 94 I 0.90627123929132 0.54817396484990 0.92595050861686 126.904 > 91 95 I 0.40627123929132 0.88150729818323 0.92595050861686 126.904 > 91 96 I 0.90627123929132 0.88150729818323 0.92595050861686 126.904 > 91 97 I 0.02627288284201 0.21284405831845 0.67651136259132 126.904 > 97 98 I 0.52627288284201 0.21284405831845 0.67651136259132 126.904 > 97 99 I 0.02627288284201 0.54617739165179 0.67651136259132 126.904 > 97 100 I 0.52627288284201 0.54617739165179 0.67651136259132 126.904 > 97 101 I 0.02627288284201 0.87951072498512 0.67651136259132 126.904 > 97 102 I 0.52627288284201 0.87951072498512 0.67651136259132 126.904 > 97 103 I 0.47372711715799 0.04617739165179 0.82348863740868 126.904 > 103 104 I 0.97372711715799 0.04617739165179 0.82348863740868 126.904 > 103 105 I 0.47372711715799 0.37951072498512 0.82348863740868 126.904 > 103 106 I 0.97372711715799 0.37951072498512 0.82348863740868 126.904 > 103 107 I 0.47372711715799 0.71284405831845 0.82348863740868 126.904 > 103 108 I 0.97372711715799 0.71284405831845 0.82348863740868 126.904 > 103 109 I 0.47372711715799 0.12048927501488 0.32348863740868 126.904 > 109 110 I 0.97372711715799 0.12048927501488 0.32348863740868 126.904 > 109 111 I 0.47372711715799 0.45382260834821 0.32348863740868 126.904 > 109 112 I 0.97372711715799 0.45382260834821 0.32348863740868 126.904 > 109 113 I 0.47372711715799 0.78715594168155 0.32348863740868 126.904 > 109 114 I 0.97372711715799 0.78715594168155 0.32348863740868 126.904 > 109 115 I 0.02627288284201 0.28715594168155 0.17651136259132 126.904 > 115 116 I 0.52627288284201 0.28715594168155 0.17651136259132 126.904 > 115 117 I 0.02627288284201 0.62048927501488 0.17651136259132 126.904 > 115 118 I 0.52627288284201 0.62048927501488 0.17651136259132 126.904 > 115 119 I 0.02627288284201 0.95382260834821 0.17651136259132 126.904 > 115 120 I 0.52627288284201 0.95382260834821 0.17651136259132 126.904 > 115 121 I 0.28143141314943 0.26179344090863 0.70591145856148 126.904 > 121 122 I 0.78143141314943 0.26179344090863 0.70591145856148 126.904 > 121 123 I 0.28143141314943 0.59512677424196 0.70591145856148 126.904 > 121 124 I 0.78143141314943 0.59512677424196 0.70591145856148 126.904 > 121 125 I 0.28143141314943 0.92846010757529 0.70591145856148 126.904 > 121 126 I 0.78143141314943 0.92846010757529 0.70591145856148 126.904 > 121 127 I 0.21856858685057 0.09512677424196 0.79408854143852 126.904 > 127 128 I 0.71856858685057 0.09512677424196 0.79408854143852 126.904 > 127 129 I 0.21856858685057 0.42846010757529 0.79408854143852 126.904 > 127 130 I 0.71856858685057 0.42846010757529 0.79408854143852 126.904 > 127 131 I 0.21856858685057 0.76179344090863 0.79408854143852 126.904 > 127 132 I 0.71856858685057 0.76179344090863 0.79408854143852 126.904 > 127 133 I 0.21856858685057 0.07153989242471 0.29408854143852 126.904 > 133 134 I 0.71856858685057 0.07153989242471 0.29408854143852 126.904 > 133 135 I 0.21856858685057 0.40487322575804 0.29408854143852 126.904 > 133 136 I 0.71856858685057 0.40487322575804 0.29408854143852 126.904 > 133 137 I 0.21856858685057 0.73820655909137 0.29408854143852 126.904 > 133 138 I 0.71856858685057 0.73820655909137 0.29408854143852 126.904 > 133 139 I 0.28143141314943 0.23820655909137 0.20591145856148 126.904 > 139 140 I 0.78143141314943 0.23820655909137 0.20591145856148 126.904 > 139 141 I 0.28143141314943 0.57153989242471 0.20591145856148 126.904 > 139 142 I 0.78143141314943 0.57153989242471 0.20591145856148 126.904 > 139 143 I 0.28143141314943 0.90487322575804 0.20591145856148 126.904 > 139 144 I 0.78143141314943 0.90487322575804 0.20591145856148 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1572214 0.0000000 0.0650149 0.0000000 3.9183932 0.0000000 0.0650118 0.0000000 4.2140944 -------------------------- Born effective charges -------------------------- 1 Na 1.3267962 0.0019411 -0.1010536 -0.0588912 1.0151742 -0.0354365 0.1385668 -0.0200580 1.2911209 2 Na 1.3267962 -0.0019411 -0.1010536 0.0588912 1.0151742 0.0354365 0.1385668 0.0200580 1.2911209 3 Na 1.3267962 0.0019411 -0.1010536 -0.0588912 1.0151742 -0.0354365 0.1385668 -0.0200580 1.2911209 4 Na 1.3267962 -0.0019411 -0.1010536 0.0588912 1.0151742 0.0354365 0.1385668 0.0200580 1.2911209 5 In 2.5429455 -0.0044207 0.1160921 -0.0936357 2.2898218 -0.1363127 -0.0054864 0.0378116 2.4620264 6 In 2.5429455 0.0044207 0.1160921 0.0936357 2.2898218 0.1363127 -0.0054864 -0.0378116 2.4620264 7 In 2.5429455 -0.0044207 0.1160921 -0.0936357 2.2898218 -0.1363127 -0.0054864 0.0378116 2.4620264 8 In 2.5429455 0.0044207 0.1160921 0.0936357 2.2898218 0.1363127 -0.0054864 -0.0378116 2.4620264 9 I -0.5003436 0.0796770 0.0334849 0.1288432 -0.6447952 -0.2056299 -0.0627130 -0.2168787 -1.2406506 10 I -0.5003436 -0.0796770 0.0334849 -0.1288432 -0.6447952 0.2056299 -0.0627130 0.2168787 -1.2406506 11 I -0.5003436 0.0796770 0.0334849 0.1288432 -0.6447952 -0.2056299 -0.0627130 -0.2168787 -1.2406506 12 I -0.5003436 -0.0796770 0.0334849 -0.1288432 -0.6447952 0.2056299 -0.0627130 0.2168787 -1.2406506 13 I -0.7838825 0.1607500 -0.1120635 0.3415813 -1.1993970 0.1430135 -0.0829099 -0.0213843 -0.8621953 14 I -0.7838825 -0.1607500 -0.1120635 -0.3415813 -1.1993970 -0.1430135 -0.0829099 0.0213843 -0.8621953 15 I -0.7838825 0.1607500 -0.1120635 0.3415813 -1.1993970 0.1430135 -0.0829099 -0.0213843 -0.8621953 16 I -0.7838825 -0.1607500 -0.1120635 -0.3415813 -1.1993970 -0.1430135 -0.0829099 0.0213843 -0.8621953 17 I -1.2335601 -0.1662062 0.3581788 -0.1906510 -0.9347335 0.3912196 0.2874573 0.3236060 -0.8961116 18 I -1.2335601 0.1662062 0.3581788 0.1906510 -0.9347335 -0.3912196 0.2874573 -0.3236060 -0.8961116 19 I -1.2335601 -0.1662062 0.3581788 -0.1906510 -0.9347335 0.3912196 0.2874573 0.3236060 -0.8961116 20 I -1.2335601 0.1662062 0.3581788 0.1906510 -0.9347335 -0.3912196 0.2874573 -0.3236060 -0.8961116 21 I -1.3519555 -0.0995031 -0.2946386 -0.0607025 -0.5260702 -0.0108066 -0.2749148 -0.0374727 -0.7541897 22 I -1.3519555 0.0995031 -0.2946386 0.0607025 -0.5260702 0.0108066 -0.2749148 0.0374727 -0.7541897 23 I -1.3519555 -0.0995031 -0.2946386 -0.0607025 -0.5260702 -0.0108066 -0.2749148 -0.0374727 -0.7541897 24 I -1.3519555 0.0995031 -0.2946386 0.0607025 -0.5260702 0.0108066 -0.2749148 0.0374727 -0.7541897 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.42, Number of G-points: 305, Lambda: 0.09 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.408 ( 0.000 0.000 0.000) 0.000 0.419 ( 0.000 0.000 0.000) 0.000 0.491 ( 0.000 0.000 0.000) 0.000 0.519 ( 0.000 0.000 0.000) 0.000 0.668 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 0.751 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.898 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 0.989 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.724 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.375 ( 0.000 0.000 0.000) 0.000 5.439 ( 0.000 0.000 0.000) 0.000 5.453 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 5.985 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.168 ( 8.548 0.000 4.545) 9.681 0.171 ( 8.641 0.000 0.362) 8.649 0.363 ( 16.961 0.000 2.117) 17.093 0.447 ( 1.773 0.000 -0.151) 1.780 0.455 ( 3.824 0.000 -1.916) 4.277 0.543 ( 2.551 0.000 1.253) 2.842 0.567 ( 5.707 0.000 -1.183) 5.828 0.662 ( -0.227 0.000 1.013) 1.038 0.678 ( -0.781 0.000 2.793) 2.900 0.743 ( -0.451 0.000 -2.534) 2.573 0.743 ( 1.862 0.000 -0.536) 1.938 0.832 ( -0.065 0.000 -0.373) 0.379 0.845 ( -0.139 0.000 -4.209) 4.212 0.869 ( 1.519 0.000 1.376) 2.049 0.881 ( -2.113 0.000 0.260) 2.129 0.884 ( 0.772 0.000 0.041) 0.773 0.936 ( -2.586 0.000 -2.540) 3.625 0.971 ( 0.067 0.000 2.542) 2.543 1.002 ( -3.194 0.000 -0.045) 3.194 1.090 ( -3.224 0.000 1.001) 3.376 1.145 ( 1.486 0.000 2.873) 3.235 1.162 ( -4.459 0.000 -1.512) 4.709 1.221 ( -1.012 0.000 -0.979) 1.408 1.278 ( -2.897 0.000 1.395) 3.215 1.319 ( -0.606 0.000 0.902) 1.087 1.321 ( 2.325 0.000 -1.440) 2.734 1.397 ( 1.207 0.000 0.983) 1.556 1.401 ( 0.686 0.000 0.193) 0.712 1.418 ( -1.574 0.000 -2.441) 2.905 1.519 ( -0.748 0.000 0.007) 0.748 1.589 ( -0.556 0.000 -3.410) 3.455 1.603 ( -0.692 0.000 1.431) 1.589 1.644 ( 3.420 0.000 1.357) 3.679 1.649 ( 0.284 0.000 -0.008) 0.285 1.693 ( -1.828 0.000 -0.487) 1.892 1.707 ( -1.943 0.000 -0.067) 1.944 1.738 ( 2.515 0.000 1.172) 2.774 1.789 ( -0.856 0.000 0.959) 1.285 1.809 ( 2.339 0.000 1.120) 2.594 1.813 ( -0.046 0.000 -1.740) 1.741 1.892 ( 3.172 0.000 -0.772) 3.264 1.919 ( 1.396 0.000 -1.052) 1.748 2.035 ( 0.479 0.000 1.103) 1.202 2.082 ( -1.614 0.000 -0.408) 1.665 3.151 ( 0.195 0.000 -0.387) 0.434 3.254 ( -0.110 0.000 1.937) 1.940 3.266 ( -0.507 0.000 0.661) 0.834 3.332 ( -1.600 0.000 -0.526) 1.684 3.743 ( 1.517 0.000 0.482) 1.592 3.753 ( 1.259 0.000 -0.034) 1.260 3.801 ( 3.221 0.000 1.348) 3.492 3.867 ( 0.015 0.000 -2.910) 2.910 3.910 ( -0.783 0.000 0.222) 0.814 3.919 ( -0.607 0.000 -0.092) 0.614 3.948 ( -0.083 0.000 -0.093) 0.125 4.089 ( -0.933 0.000 -3.412) 3.538 4.100 ( -0.284 0.000 -3.406) 3.418 4.119 ( 0.908 0.000 -0.031) 0.908 4.288 ( -0.587 0.000 9.841) 9.858 4.294 ( -0.686 0.000 -0.814) 1.065 4.992 ( -0.429 0.000 -0.202) 0.474 5.015 ( 0.466 0.000 0.541) 0.714 5.018 ( -0.490 0.000 0.201) 0.529 5.117 ( 0.382 0.000 -2.004) 2.041 5.421 ( -0.982 0.000 0.658) 1.182 5.453 ( 0.046 0.000 0.367) 0.370 5.494 ( 0.505 0.000 -12.111) 12.122 5.498 ( 2.236 0.000 -0.017) 2.236 5.769 ( -0.846 0.000 0.196) 0.868 5.812 ( -1.243 0.000 -0.043) 1.244 5.858 ( -0.485 0.000 10.898) 10.909 5.967 ( -1.508 0.000 -0.707) 1.665 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.335 ( 7.739 0.000 -1.950) 7.981 0.343 ( 8.501 0.000 2.868) 8.971 0.472 ( 0.675 0.000 0.391) 0.780 0.519 ( 2.621 0.000 -1.441) 2.991 0.573 ( 2.412 0.000 4.622) 5.214 0.598 ( -2.854 0.000 -0.664) 2.930 0.657 ( 5.642 0.000 -0.642) 5.678 0.674 ( 1.691 0.000 4.754) 5.045 0.675 ( 1.012 0.000 -3.090) 3.251 0.753 ( 1.846 0.000 -2.932) 3.465 0.770 ( 3.173 0.000 -0.380) 3.195 0.819 ( -3.688 0.000 -0.066) 3.688 0.829 ( -2.830 0.000 1.508) 3.206 0.839 ( -1.015 0.000 -5.223) 5.321 0.849 ( 0.428 0.000 2.558) 2.594 0.921 ( 1.193 0.000 -1.765) 2.130 0.925 ( -2.980 0.000 0.089) 2.981 0.950 ( 4.022 0.000 -0.808) 4.103 0.984 ( -1.056 0.000 2.520) 2.733 1.056 ( 0.396 0.000 0.240) 0.464 1.102 ( 0.456 0.000 -1.235) 1.317 1.134 ( -2.587 0.000 2.786) 3.802 1.204 ( -0.729 0.000 -1.473) 1.644 1.277 ( 1.028 0.000 0.992) 1.429 1.327 ( 1.977 0.000 1.964) 2.787 1.349 ( 0.626 0.000 1.014) 1.192 1.366 ( -0.700 0.000 -2.069) 2.184 1.394 ( -2.345 0.000 0.663) 2.437 1.433 ( -1.790 0.000 -0.851) 1.982 1.463 ( -2.302 0.000 -0.534) 2.363 1.540 ( -3.314 0.000 -3.639) 4.922 1.577 ( 0.210 0.000 1.035) 1.056 1.647 ( -0.966 0.000 0.743) 1.219 1.682 ( -0.577 0.000 -0.582) 0.820 1.702 ( 3.041 0.000 -0.237) 3.050 1.738 ( 3.414 0.000 0.707) 3.486 1.749 ( -1.008 0.000 0.779) 1.274 1.768 ( -1.271 0.000 0.004) 1.271 1.842 ( 2.655 0.000 -1.368) 2.987 1.855 ( 0.844 0.000 1.144) 1.422 1.937 ( 2.150 0.000 -0.588) 2.229 1.956 ( 2.093 0.000 0.454) 2.142 2.037 ( -0.512 0.000 0.812) 0.960 2.041 ( -2.278 0.000 -0.584) 2.352 3.155 ( 0.186 0.000 -0.385) 0.428 3.254 ( 0.002 0.000 0.401) 0.401 3.259 ( -0.135 0.000 0.718) 0.730 3.301 ( -1.221 0.000 -0.474) 1.310 3.784 ( 2.314 0.000 -0.004) 2.314 3.787 ( 2.097 0.000 0.223) 2.109 3.848 ( 0.733 0.000 1.112) 1.332 3.860 ( -0.602 0.000 -1.306) 1.438 3.893 ( -0.683 0.000 0.029) 0.684 3.910 ( 0.025 0.000 0.806) 0.807 3.947 ( -0.094 0.000 -0.546) 0.554 4.059 ( -1.506 0.000 -2.440) 2.867 4.090 ( -0.421 0.000 -0.260) 0.494 4.143 ( 1.302 0.000 0.687) 1.472 4.272 ( -1.299 0.000 -1.325) 1.855 4.287 ( -0.243 0.000 3.319) 3.328 4.985 ( -0.230 0.000 -0.828) 0.859 5.011 ( -0.247 0.000 0.358) 0.435 5.023 ( 0.204 0.000 1.007) 1.027 5.120 ( -0.005 0.000 -0.367) 0.367 5.409 ( -0.319 0.000 0.411) 0.520 5.455 ( 0.084 0.000 0.440) 0.448 5.491 ( 0.042 0.000 -4.280) 4.280 5.537 ( 1.437 0.000 0.411) 1.494 5.752 ( -0.730 0.000 0.110) 0.738 5.787 ( -1.040 0.000 -0.178) 1.055 5.860 ( -0.093 0.000 3.164) 3.165 5.936 ( -1.268 0.000 -0.669) 1.434 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.435 ( 0.000 0.000 -0.000) 0.000 0.468 ( 0.000 0.000 0.000) 0.000 0.475 ( 0.000 0.000 -0.000) 0.000 0.523 ( -0.000 0.000 -0.000) 0.000 0.549 ( 0.000 0.000 -0.000) 0.000 0.593 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 -0.000) 0.000 0.675 ( 0.000 0.000 -0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.769 ( 0.000 0.000 -0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.789 ( -0.000 0.000 -0.000) 0.000 0.810 ( -0.000 0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 0.885 ( 0.000 0.000 -0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 -0.000) 0.000 0.953 ( 0.000 0.000 -0.000) 0.000 0.983 ( -0.000 0.000 -0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 -0.000) 0.000 1.126 ( 0.000 0.000 -0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 -0.000) 0.000 1.344 ( 0.000 0.000 -0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 -0.000) 0.000 1.370 ( 0.000 0.000 -0.000) 0.000 1.388 ( -0.000 0.000 -0.000) 0.000 1.434 ( 0.000 0.000 -0.000) 0.000 1.500 ( 0.000 0.000 -0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 -0.000) 0.000 1.676 ( 0.000 0.000 -0.000) 0.000 1.731 ( 0.000 0.000 -0.000) 0.000 1.743 ( 0.000 0.000 -0.000) 0.000 1.748 ( -0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 -0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 1.986 ( -0.000 0.000 -0.000) 0.000 2.003 ( -0.000 0.000 -0.000) 0.000 2.025 ( 0.000 0.000 -0.000) 0.000 3.157 ( 0.000 0.000 -0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 -0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 -0.000) 0.000 3.821 ( -0.000 0.000 -0.000) 0.000 3.841 ( 0.000 0.000 -0.000) 0.000 3.843 ( 0.000 0.000 -0.000) 0.000 3.888 ( 0.000 0.000 -0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 -0.000) 0.000 4.039 ( 0.000 0.000 -0.000) 0.000 4.086 ( 0.000 0.000 -0.000) 0.000 4.159 ( 0.000 0.000 -0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.982 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 -0.000) 0.000 5.025 ( 0.000 0.000 -0.000) 0.000 5.119 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 -0.000) 0.000 5.456 ( 0.000 0.000 -0.000) 0.000 5.489 ( 0.000 0.000 -0.000) 0.000 5.552 ( 0.000 0.000 -0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 -0.000) 0.000 5.923 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.153 ( 0.000 8.013 0.000) 8.013 0.176 ( 0.000 8.893 0.000) 8.893 0.255 ( 0.000 12.916 0.000) 12.916 0.417 ( 0.000 1.285 0.000) 1.285 0.445 ( 0.000 2.642 0.000) 2.642 0.517 ( 0.000 1.808 0.000) 1.808 0.549 ( 0.000 2.813 0.000) 2.813 0.636 ( 0.000 -3.508 0.000) 3.508 0.667 ( 0.000 -0.160 0.000) 0.160 0.704 ( 0.000 -0.976 0.000) 0.976 0.775 ( 0.000 -0.241 0.000) 0.241 0.799 ( 0.000 -2.170 0.000) 2.170 0.821 ( 0.000 -3.039 0.000) 3.039 0.874 ( 0.000 2.200 0.000) 2.200 0.894 ( 0.000 0.307 0.000) 0.307 0.909 ( 0.000 0.393 0.000) 0.393 0.980 ( 0.000 0.974 0.000) 0.974 0.988 ( 0.000 0.138 0.000) 0.138 1.014 ( 0.000 2.019 0.000) 2.019 1.127 ( 0.000 0.341 0.000) 0.341 1.137 ( 0.000 -0.715 0.000) 0.715 1.213 ( 0.000 0.619 0.000) 0.619 1.260 ( 0.000 0.860 0.000) 0.860 1.279 ( 0.000 -1.419 0.000) 1.419 1.306 ( 0.000 0.213 0.000) 0.213 1.357 ( 0.000 -0.107 0.000) 0.107 1.363 ( 0.000 0.592 0.000) 0.592 1.379 ( 0.000 -0.637 0.000) 0.637 1.460 ( 0.000 -0.701 0.000) 0.701 1.489 ( 0.000 -2.764 0.000) 2.764 1.532 ( 0.000 0.029 0.000) 0.029 1.618 ( 0.000 -0.773 0.000) 0.773 1.622 ( 0.000 -0.697 0.000) 0.697 1.657 ( 0.000 -0.166 0.000) 0.166 1.671 ( 0.000 -1.500 0.000) 1.500 1.717 ( 0.000 0.113 0.000) 0.113 1.769 ( 0.000 0.762 0.000) 0.762 1.794 ( 0.000 -0.082 0.000) 0.082 1.811 ( 0.000 0.496 0.000) 0.496 1.814 ( 0.000 -0.139 0.000) 0.139 1.827 ( 0.000 0.877 0.000) 0.877 1.888 ( 0.000 -0.393 0.000) 0.393 2.034 ( 0.000 0.648 0.000) 0.648 2.098 ( 0.000 -0.157 0.000) 0.157 3.157 ( 0.000 0.731 0.000) 0.731 3.249 ( 0.000 -0.296 0.000) 0.296 3.339 ( 0.000 -1.057 0.000) 1.057 3.353 ( 0.000 -0.468 0.000) 0.468 3.720 ( 0.000 -0.322 0.000) 0.322 3.733 ( 0.000 0.004 0.000) 0.004 3.738 ( 0.000 -0.252 0.000) 0.252 3.751 ( 0.000 -0.368 0.000) 0.368 3.917 ( 0.000 -0.117 0.000) 0.117 3.925 ( 0.000 -0.057 0.000) 0.057 3.951 ( 0.000 0.022 0.000) 0.022 3.958 ( 0.000 -0.023 0.000) 0.023 4.100 ( 0.000 0.037 0.000) 0.037 4.100 ( 0.000 -0.692 0.000) 0.692 4.168 ( 0.000 1.891 0.000) 1.891 4.323 ( 0.000 -1.481 0.000) 1.481 5.007 ( 0.000 0.867 0.000) 0.867 5.041 ( 0.000 1.582 0.000) 1.582 5.043 ( 0.000 1.798 0.000) 1.798 5.278 ( 0.000 -2.763 0.000) 2.763 5.392 ( 0.000 1.829 0.000) 1.829 5.441 ( 0.000 0.239 0.000) 0.239 5.456 ( 0.000 0.175 0.000) 0.175 5.567 ( 0.000 -0.763 0.000) 0.763 5.740 ( 0.000 -0.041 0.000) 0.041 5.776 ( 0.000 -0.230 0.000) 0.230 5.832 ( 0.000 0.658 0.000) 0.658 5.972 ( 0.000 -1.279 0.000) 1.279 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.228 ( 5.825 5.822 4.138) 9.216 0.239 ( 5.598 6.247 -1.354) 8.497 0.418 ( 8.617 3.299 2.033) 9.449 0.442 ( 5.866 1.302 -0.104) 6.010 0.497 ( 3.164 4.118 -1.347) 5.365 0.545 ( 2.850 0.544 -0.646) 2.972 0.591 ( 2.042 0.880 -1.073) 2.469 0.629 ( 2.570 -1.481 3.489) 4.579 0.695 ( -0.698 0.617 -0.037) 0.932 0.733 ( 1.179 -0.978 -1.737) 2.316 0.748 ( 1.715 0.365 -1.515) 2.317 0.816 ( 1.422 -1.940 -1.942) 3.091 0.824 ( 0.107 -0.820 0.427) 0.931 0.862 ( -0.960 -0.416 1.243) 1.625 0.888 ( -1.263 0.529 1.486) 2.021 0.906 ( -0.108 1.072 -1.738) 2.045 0.951 ( -1.882 2.231 -2.848) 4.078 0.977 ( -1.019 -0.756 0.668) 1.434 1.004 ( -1.090 1.014 0.603) 1.607 1.094 ( -3.603 0.260 1.241) 3.820 1.136 ( 0.302 -0.307 2.593) 2.629 1.171 ( -3.163 0.618 -0.956) 3.361 1.220 ( -2.310 0.044 -1.171) 2.590 1.285 ( -2.340 0.486 1.154) 2.654 1.312 ( 0.647 -0.735 0.463) 1.083 1.330 ( 1.663 0.518 -1.043) 2.031 1.386 ( -0.208 -1.020 0.390) 1.112 1.396 ( -0.076 -0.523 -0.344) 0.631 1.414 ( 0.186 -0.245 -0.493) 0.581 1.500 ( -0.770 -1.808 -0.099) 1.967 1.577 ( -0.351 -1.023 -1.894) 2.181 1.610 ( 1.512 -0.033 1.066) 1.851 1.626 ( -0.977 -0.301 -0.268) 1.056 1.666 ( 2.949 0.074 0.462) 2.985 1.689 ( -1.105 -0.234 0.091) 1.133 1.704 ( -1.298 -0.480 0.239) 1.405 1.735 ( 0.786 0.192 0.387) 0.897 1.791 ( -1.015 0.136 0.775) 1.284 1.807 ( 0.750 -0.253 -1.541) 1.733 1.815 ( 1.979 0.451 0.954) 2.243 1.892 ( 2.920 -0.053 -0.299) 2.936 1.917 ( 1.752 -0.130 -0.749) 1.910 2.038 ( 0.205 0.300 0.851) 0.925 2.081 ( -1.592 -0.135 -0.389) 1.645 3.158 ( 0.078 0.624 -0.280) 0.688 3.249 ( -0.055 -0.432 0.495) 0.659 3.293 ( -2.207 1.650 0.532) 2.806 3.322 ( -1.348 -0.777 -0.060) 1.557 3.743 ( 1.508 -0.023 0.355) 1.549 3.751 ( 1.375 -0.110 0.074) 1.381 3.794 ( 3.098 -0.653 1.121) 3.358 3.834 ( 2.748 -3.005 -2.666) 4.867 3.910 ( -0.630 -0.007 0.207) 0.664 3.920 ( -0.544 0.053 -0.090) 0.554 3.947 ( -0.226 -0.087 -0.075) 0.253 4.037 ( 3.653 -4.619 -2.802) 6.522 4.095 ( -0.294 -0.076 0.247) 0.392 4.111 ( 1.190 -0.983 -0.065) 1.544 4.189 ( 1.894 -0.826 4.214) 4.693 4.313 ( -1.114 -1.182 0.029) 1.625 5.014 ( 0.260 0.658 0.110) 0.716 5.025 ( -0.453 2.068 -0.123) 2.120 5.053 ( -0.177 2.251 0.837) 2.408 5.174 ( -4.340 3.091 -0.768) 5.383 5.390 ( -1.226 -1.254 -0.498) 1.823 5.439 ( 0.667 -1.982 -0.726) 2.213 5.489 ( 1.581 1.441 -1.435) 2.576 5.542 ( 0.006 1.488 -4.605) 4.840 5.766 ( -0.658 -0.392 1.248) 1.464 5.799 ( 0.818 -1.754 2.971) 3.546 5.829 ( 0.133 -0.530 2.989) 3.039 5.954 ( -1.570 -1.309 -0.695) 2.159 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.352 ( 6.139 2.156 2.558) 6.991 0.368 ( 6.711 3.136 -1.796) 7.622 0.494 ( 3.001 -1.370 1.150) 3.493 0.510 ( 0.311 2.563 -0.187) 2.589 0.589 ( 1.261 0.055 2.895) 3.158 0.597 ( 0.750 0.528 -1.111) 1.441 0.647 ( 1.066 0.097 0.071) 1.073 0.664 ( 1.542 0.093 -1.389) 2.077 0.699 ( -0.061 0.268 0.512) 0.582 0.742 ( 3.273 -0.127 -1.916) 3.794 0.782 ( 1.012 0.305 -1.103) 1.528 0.813 ( -1.617 0.393 0.702) 1.807 0.839 ( 0.154 1.774 -0.829) 1.964 0.861 ( 0.339 0.926 1.934) 2.171 0.874 ( 0.411 1.230 -2.837) 3.119 0.913 ( 2.971 0.035 -0.300) 2.987 0.923 ( -2.494 -0.192 -0.284) 2.517 0.952 ( 0.988 0.953 0.839) 1.609 1.004 ( -2.052 1.211 1.138) 2.641 1.056 ( 1.117 -0.134 0.222) 1.147 1.094 ( -1.341 -0.858 -0.914) 1.835 1.133 ( -1.829 0.065 1.949) 2.674 1.192 ( -0.559 -0.884 -0.878) 1.366 1.270 ( 0.389 -0.495 0.701) 0.942 1.332 ( 1.469 0.450 1.580) 2.204 1.347 ( -1.148 -1.340 -0.220) 1.778 1.357 ( 0.772 0.042 -0.876) 1.169 1.393 ( -1.600 -0.129 0.481) 1.676 1.430 ( -1.593 -0.195 0.070) 1.606 1.471 ( -0.312 0.516 -0.764) 0.973 1.545 ( -3.025 0.500 -3.062) 4.333 1.570 ( -0.781 -0.489 0.813) 1.229 1.638 ( -0.271 -0.753 0.626) 1.016 1.678 ( -0.492 -0.357 -0.525) 0.803 1.702 ( 2.341 -0.163 -0.651) 2.435 1.733 ( 1.947 -0.328 1.076) 2.249 1.755 ( 0.847 0.260 0.948) 1.298 1.768 ( -1.152 0.020 -0.244) 1.178 1.838 ( 2.094 -0.250 -0.663) 2.210 1.859 ( 0.976 0.228 0.471) 1.108 1.933 ( 1.992 -0.323 -0.323) 2.043 1.953 ( 2.104 -0.290 0.194) 2.133 2.032 ( -1.367 -0.323 0.223) 1.422 2.044 ( -1.588 0.170 -0.039) 1.598 3.159 ( 0.054 0.388 -0.274) 0.478 3.248 ( -0.050 -0.582 0.230) 0.628 3.270 ( -0.511 0.816 0.414) 1.048 3.297 ( -1.005 -0.399 -0.218) 1.103 3.784 ( 2.354 0.010 -0.064) 2.355 3.788 ( 2.185 0.121 0.308) 2.210 3.842 ( 1.063 -0.556 1.020) 1.575 3.853 ( 0.056 -0.715 -1.246) 1.438 3.895 ( -0.763 0.164 -0.001) 0.781 3.909 ( -0.183 -0.022 0.658) 0.683 3.943 ( -0.185 -0.330 -0.444) 0.583 4.044 ( -0.931 -1.505 -2.129) 2.769 4.090 ( -0.230 0.074 -0.081) 0.255 4.139 ( 1.359 -0.586 0.234) 1.498 4.228 ( 1.237 -2.794 1.760) 3.526 4.280 ( -1.932 -1.307 0.218) 2.343 5.004 ( -0.614 1.503 -0.492) 1.697 5.029 ( 0.290 1.605 0.354) 1.669 5.043 ( -0.517 2.324 0.443) 2.422 5.136 ( -0.514 1.391 -0.107) 1.487 5.369 ( -0.703 -2.319 -0.151) 2.428 5.450 ( 0.339 -2.613 0.345) 2.657 5.498 ( 0.055 2.292 -2.472) 3.372 5.561 ( 1.336 1.387 -0.116) 1.930 5.752 ( -0.655 -0.003 0.358) 0.746 5.787 ( -1.037 0.033 -0.242) 1.066 5.841 ( 0.304 -1.678 2.495) 3.022 5.922 ( -1.324 -1.428 -0.662) 2.057 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.444 ( 0.000 0.852 0.000) 0.852 0.446 ( -0.000 -0.440 -0.000) 0.440 0.496 ( -0.000 2.434 -0.000) 2.434 0.534 ( 0.000 -0.899 0.000) 0.899 0.577 ( 0.000 2.967 0.000) 2.967 0.606 ( -0.000 1.428 -0.000) 1.428 0.659 ( 0.000 -0.697 0.000) 0.697 0.662 ( -0.000 -1.028 -0.000) 1.028 0.672 ( 0.000 -0.488 0.000) 0.488 0.761 ( -0.000 -1.793 -0.000) 1.793 0.794 ( 0.000 1.961 0.000) 1.961 0.829 ( 0.000 1.496 -0.000) 1.496 0.836 ( 0.000 1.583 0.000) 1.583 0.865 ( 0.000 3.146 0.000) 3.146 0.895 ( 0.000 0.923 -0.000) 0.923 0.908 ( 0.000 0.201 0.000) 0.201 0.933 ( 0.000 -0.076 -0.000) 0.076 0.947 ( 0.000 -0.560 -0.000) 0.560 1.010 ( -0.000 2.111 -0.000) 2.111 1.042 ( 0.000 -2.621 -0.000) 2.621 1.109 ( 0.000 -1.644 -0.000) 1.644 1.119 ( 0.000 0.104 0.000) 0.104 1.187 ( 0.000 -0.056 0.000) 0.056 1.285 ( 0.000 -0.658 -0.000) 0.658 1.336 ( 0.000 -0.832 -0.000) 0.832 1.357 ( 0.000 -0.027 -0.000) 0.027 1.360 ( 0.000 -0.964 -0.000) 0.964 1.366 ( 0.000 0.743 -0.000) 0.743 1.389 ( -0.000 0.348 -0.000) 0.348 1.470 ( 0.000 2.862 0.000) 2.862 1.504 ( 0.000 0.389 -0.000) 0.389 1.577 ( 0.000 -1.558 -0.000) 1.558 1.633 ( 0.000 -0.332 -0.000) 0.332 1.673 ( 0.000 -0.298 -0.000) 0.298 1.727 ( 0.000 -0.720 -0.000) 0.720 1.744 ( 0.000 -0.076 0.000) 0.076 1.748 ( 0.000 0.334 -0.000) 0.334 1.797 ( 0.000 0.786 0.000) 0.786 1.835 ( 0.000 -0.827 -0.000) 0.827 1.869 ( 0.000 -0.340 -0.000) 0.340 1.974 ( 0.000 -0.168 0.000) 0.168 1.992 ( 0.000 0.418 0.000) 0.418 1.993 ( -0.000 -0.930 -0.000) 0.930 2.023 ( 0.000 -0.104 -0.000) 0.104 3.159 ( 0.000 0.263 -0.000) 0.263 3.247 ( 0.000 -0.660 0.000) 0.660 3.266 ( 0.000 0.557 -0.000) 0.557 3.287 ( 0.000 -0.233 0.000) 0.233 3.819 ( 0.000 0.105 -0.000) 0.105 3.820 ( -0.000 0.049 -0.000) 0.049 3.842 ( 0.000 -0.006 0.000) 0.006 3.844 ( 0.000 0.145 -0.000) 0.145 3.886 ( 0.000 -0.108 -0.000) 0.108 3.912 ( 0.000 -0.420 0.000) 0.420 3.940 ( 0.000 -0.398 -0.000) 0.398 4.030 ( 0.000 -0.924 -0.000) 0.924 4.088 ( 0.000 0.225 -0.000) 0.225 4.156 ( 0.000 -0.400 -0.000) 0.400 4.239 ( 0.000 -1.401 0.000) 1.401 4.257 ( 0.000 -2.742 0.000) 2.742 4.997 ( 0.000 1.498 -0.000) 1.498 5.034 ( -0.000 2.497 0.000) 2.497 5.036 ( 0.000 1.055 -0.000) 1.055 5.132 ( 0.000 1.223 -0.000) 1.223 5.363 ( 0.000 -2.729 -0.000) 2.729 5.453 ( 0.000 -2.827 0.000) 2.827 5.498 ( 0.000 2.580 -0.000) 2.580 5.575 ( 0.000 1.513 -0.000) 1.513 5.745 ( 0.000 0.089 0.000) 0.089 5.775 ( 0.000 -0.008 -0.000) 0.008 5.845 ( 0.000 -1.524 0.000) 1.524 5.908 ( 0.000 -1.491 0.000) 1.491 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.296 ( 0.000 7.030 0.000) 7.030 0.331 ( 0.000 7.673 0.000) 7.673 0.458 ( 0.000 2.805 0.000) 2.805 0.468 ( 0.000 9.004 0.000) 9.004 0.511 ( 0.000 4.029 0.000) 4.029 0.550 ( 0.000 0.485 0.000) 0.485 0.576 ( 0.000 -1.624 0.000) 1.624 0.608 ( 0.000 2.939 0.000) 2.939 0.664 ( 0.000 -0.112 0.000) 0.112 0.680 ( 0.000 -1.438 0.000) 1.438 0.749 ( 0.000 -2.729 0.000) 2.729 0.759 ( 0.000 -1.710 0.000) 1.710 0.765 ( 0.000 -2.004 0.000) 2.004 0.873 ( 0.000 -3.073 0.000) 3.073 0.917 ( 0.000 1.012 0.000) 1.012 0.918 ( 0.000 2.244 0.000) 2.244 0.997 ( 0.000 0.481 0.000) 0.481 0.998 ( 0.000 0.687 0.000) 0.687 1.040 ( 0.000 0.480 0.000) 0.480 1.115 ( 0.000 -1.713 0.000) 1.713 1.145 ( 0.000 1.738 0.000) 1.738 1.230 ( 0.000 1.312 0.000) 1.312 1.243 ( 0.000 -1.836 0.000) 1.836 1.280 ( 0.000 1.124 0.000) 1.124 1.317 ( 0.000 0.243 0.000) 0.243 1.351 ( 0.000 -0.665 0.000) 0.665 1.372 ( 0.000 0.137 0.000) 0.137 1.376 ( 0.000 0.740 0.000) 0.740 1.435 ( 0.000 -2.543 0.000) 2.543 1.442 ( 0.000 -1.208 0.000) 1.208 1.535 ( 0.000 0.255 0.000) 0.255 1.592 ( 0.000 -1.840 0.000) 1.840 1.612 ( 0.000 -0.196 0.000) 0.196 1.643 ( 0.000 -1.263 0.000) 1.263 1.654 ( 0.000 0.015 0.000) 0.015 1.709 ( 0.000 -0.949 0.000) 0.949 1.787 ( 0.000 1.104 0.000) 1.104 1.793 ( 0.000 -0.036 0.000) 0.036 1.809 ( 0.000 -0.188 0.000) 0.188 1.822 ( 0.000 0.518 0.000) 0.518 1.847 ( 0.000 0.977 0.000) 0.977 1.879 ( 0.000 -0.477 0.000) 0.477 2.048 ( 0.000 0.784 0.000) 0.784 2.092 ( 0.000 -0.515 0.000) 0.515 3.173 ( 0.000 0.965 0.000) 0.965 3.235 ( 0.000 -1.172 0.000) 1.172 3.325 ( 0.000 -0.208 0.000) 0.208 3.343 ( 0.000 -0.537 0.000) 0.537 3.716 ( 0.000 -0.030 0.000) 0.030 3.732 ( 0.000 -0.289 0.000) 0.289 3.732 ( 0.000 -0.083 0.000) 0.083 3.742 ( 0.000 -0.539 0.000) 0.539 3.915 ( 0.000 -0.002 0.000) 0.002 3.923 ( 0.000 -0.141 0.000) 0.141 3.952 ( 0.000 0.081 0.000) 0.081 3.957 ( 0.000 -0.051 0.000) 0.051 4.090 ( 0.000 -0.348 0.000) 0.348 4.099 ( 0.000 -0.116 0.000) 0.116 4.205 ( 0.000 1.793 0.000) 1.793 4.289 ( 0.000 -1.902 0.000) 1.902 5.034 ( 0.000 2.070 0.000) 2.070 5.074 ( 0.000 1.657 0.000) 1.657 5.077 ( 0.000 1.544 0.000) 1.544 5.216 ( 0.000 -3.691 0.000) 3.691 5.434 ( 0.000 1.961 0.000) 1.961 5.450 ( 0.000 1.072 0.000) 1.072 5.456 ( 0.000 -0.133 0.000) 0.133 5.549 ( 0.000 -1.118 0.000) 1.118 5.740 ( 0.000 0.077 0.000) 0.077 5.769 ( 0.000 -0.605 0.000) 0.605 5.850 ( 0.000 1.225 0.000) 1.225 5.942 ( 0.000 -1.800 0.000) 1.800 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.342 ( 4.126 5.965 1.735) 7.458 0.369 ( 2.880 6.462 -0.621) 7.102 0.449 ( 0.771 1.988 -0.863) 2.301 0.523 ( 3.104 4.627 1.462) 5.760 0.544 ( 1.874 0.911 0.638) 2.179 0.559 ( 0.234 -1.481 -1.498) 2.119 0.607 ( 3.999 4.490 -0.408) 6.027 0.629 ( 3.822 -0.457 0.347) 3.864 0.695 ( 0.088 -1.080 -0.962) 1.449 0.713 ( 0.932 -0.250 -0.727) 1.208 0.755 ( 4.192 0.367 -1.465) 4.456 0.782 ( 3.021 -1.386 0.193) 3.330 0.804 ( 2.300 -1.154 1.043) 2.777 0.858 ( -1.098 -0.741 0.599) 1.454 0.905 ( -0.944 1.384 2.019) 2.624 0.921 ( -0.784 0.803 -1.576) 1.935 0.958 ( -1.630 -0.298 -0.622) 1.770 0.999 ( -1.034 1.572 -2.287) 2.961 1.020 ( -0.565 0.528 0.488) 0.914 1.092 ( -2.960 -0.883 0.000) 3.089 1.141 ( -1.814 1.020 2.192) 3.023 1.180 ( -1.736 0.756 0.480) 1.954 1.226 ( -4.390 0.366 -1.208) 4.568 1.286 ( 1.349 -1.844 -0.300) 2.305 1.291 ( -1.081 0.096 0.858) 1.383 1.333 ( -0.060 -0.375 -0.400) 0.551 1.369 ( -1.429 -0.410 -0.188) 1.498 1.390 ( 0.248 -0.157 0.089) 0.307 1.411 ( 1.271 -0.070 0.845) 1.528 1.460 ( -0.534 -2.065 -0.141) 2.137 1.561 ( 0.757 -0.394 -0.644) 1.069 1.600 ( 1.780 -0.672 0.244) 1.918 1.630 ( -1.014 0.293 -0.023) 1.056 1.657 ( 2.987 -0.600 0.225) 3.055 1.677 ( 0.693 -1.090 1.251) 1.798 1.695 ( -0.374 -0.422 -0.820) 0.995 1.748 ( -1.749 0.955 -0.399) 2.033 1.788 ( -1.438 -0.467 -0.638) 1.641 1.809 ( 1.122 0.427 -0.039) 1.201 1.823 ( 1.644 0.350 0.230) 1.696 1.892 ( 2.429 0.084 0.471) 2.476 1.913 ( 1.886 -0.354 -0.351) 1.951 2.045 ( -0.321 0.447 0.399) 0.680 2.077 ( -1.404 -0.355 -0.248) 1.470 3.172 ( -0.112 0.895 -0.075) 0.905 3.234 ( -0.089 -1.146 0.123) 1.156 3.310 ( -1.461 0.103 -2.138) 2.591 3.314 ( -1.758 0.118 2.112) 2.750 3.743 ( 1.539 0.023 0.048) 1.540 3.749 ( 1.677 -0.077 0.241) 1.696 3.779 ( 2.974 -0.966 0.308) 3.142 3.785 ( 4.114 -1.733 -0.865) 4.548 3.910 ( -0.443 0.079 0.121) 0.466 3.920 ( -0.330 -0.039 -0.158) 0.368 3.947 ( -0.408 0.142 0.026) 0.433 3.982 ( 2.135 -1.537 -0.165) 2.636 4.092 ( 0.074 -0.255 -0.037) 0.268 4.098 ( 0.281 -0.335 -0.134) 0.457 4.202 ( -0.308 1.225 1.010) 1.617 4.280 ( -0.989 -1.912 -0.126) 2.156 5.037 ( 0.097 1.723 0.032) 1.726 5.063 ( -0.283 1.859 -0.382) 1.919 5.091 ( 0.567 1.673 0.892) 1.979 5.189 ( -2.189 -1.113 -0.258) 2.469 5.388 ( -2.895 0.619 0.154) 2.964 5.414 ( -1.182 -0.592 -1.011) 1.664 5.511 ( 2.420 0.936 -0.154) 2.599 5.553 ( 0.545 -0.056 -2.050) 2.122 5.755 ( 0.253 -0.504 2.585) 2.646 5.774 ( 0.886 -0.848 0.784) 1.456 5.836 ( -1.306 0.838 0.024) 1.552 5.923 ( -1.702 -1.887 -0.703) 2.637 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.422 ( 2.608 3.906 1.045) 4.811 0.436 ( 4.508 3.966 0.194) 6.008 0.484 ( 2.162 0.580 -0.273) 2.255 0.558 ( 0.459 2.669 0.621) 2.779 0.576 ( 1.635 -1.291 1.274) 2.442 0.601 ( 3.464 -0.221 -1.785) 3.903 0.652 ( 0.627 -0.918 -2.127) 2.400 0.672 ( -0.018 1.823 1.382) 2.288 0.689 ( -1.000 -0.470 -1.647) 1.983 0.774 ( -2.208 1.359 -0.714) 2.689 0.783 ( 5.362 1.231 0.125) 5.503 0.831 ( 0.070 1.366 2.226) 2.613 0.852 ( 2.870 -0.295 -0.575) 2.942 0.875 ( 1.302 0.027 1.246) 1.802 0.896 ( 0.737 1.801 -2.751) 3.370 0.917 ( 0.401 0.213 0.695) 0.830 0.929 ( -0.743 0.427 -1.304) 1.560 0.979 ( -0.642 0.990 0.153) 1.190 1.011 ( -2.202 -0.581 1.042) 2.504 1.045 ( 0.617 -1.394 -0.303) 1.555 1.078 ( -3.246 -0.160 0.373) 3.271 1.136 ( -3.049 -0.141 -0.618) 3.114 1.191 ( 1.136 1.346 1.249) 2.159 1.265 ( -0.248 0.071 0.399) 0.475 1.318 ( -0.192 -1.522 -0.939) 1.799 1.332 ( 0.829 -0.855 1.317) 1.775 1.355 ( 0.165 0.013 -0.255) 0.304 1.388 ( -0.708 -0.413 -0.058) 0.821 1.428 ( -0.958 -0.009 0.627) 1.145 1.467 ( 2.689 -0.931 -0.096) 2.848 1.556 ( -1.393 0.741 -1.608) 2.253 1.576 ( -3.443 1.269 0.164) 3.673 1.625 ( 0.287 -0.645 0.543) 0.891 1.670 ( -0.141 -0.545 -0.620) 0.837 1.695 ( 0.804 -0.527 -0.996) 1.384 1.724 ( 2.321 -0.819 1.542) 2.904 1.755 ( 1.136 -0.194 0.839) 1.425 1.765 ( -0.410 -0.341 -0.916) 1.060 1.837 ( 1.119 0.170 -0.171) 1.145 1.860 ( 0.770 -0.136 -0.050) 0.784 1.927 ( 1.818 -0.267 0.153) 1.844 1.946 ( 1.947 -0.546 -0.093) 2.024 2.029 ( -1.554 0.093 0.075) 1.559 2.047 ( -1.391 0.062 0.090) 1.396 3.169 ( -0.144 0.759 -0.067) 0.775 3.232 ( -0.057 -1.069 0.107) 1.076 3.283 ( -0.869 0.435 -0.067) 0.974 3.289 ( -0.966 -0.372 0.026) 1.035 3.785 ( 2.483 0.097 -0.266) 2.499 3.792 ( 2.413 0.303 0.426) 2.469 3.828 ( 1.618 -0.839 0.345) 1.855 3.839 ( 1.436 -0.712 -0.477) 1.673 3.899 ( -0.801 0.174 0.073) 0.823 3.909 ( -0.681 -0.030 0.080) 0.687 3.939 ( -0.369 0.040 -0.116) 0.389 4.009 ( 0.260 -2.053 -0.800) 2.219 4.094 ( 0.176 0.229 -0.186) 0.343 4.121 ( 1.728 -1.083 -0.013) 2.039 4.197 ( -0.170 -0.543 1.214) 1.341 4.247 ( -2.240 -1.906 -0.132) 2.944 5.035 ( -0.235 1.733 -0.087) 1.751 5.061 ( -0.077 1.642 -0.075) 1.646 5.093 ( -0.373 2.465 0.282) 2.509 5.157 ( -0.705 0.507 0.012) 0.869 5.343 ( -1.549 -0.352 0.001) 1.588 5.402 ( -0.177 -2.209 -0.344) 2.243 5.535 ( 0.352 1.492 -1.036) 1.851 5.576 ( 1.464 0.199 0.061) 1.478 5.753 ( -0.358 0.105 0.854) 0.932 5.787 ( -0.201 -0.231 0.194) 0.362 5.812 ( -0.559 -0.852 0.761) 1.271 5.888 ( -1.478 -2.094 -0.674) 2.650 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.462 ( 0.000 1.449 -0.000) 1.449 0.475 ( -0.000 2.148 -0.000) 2.148 0.530 ( 0.000 0.823 -0.000) 0.823 0.547 ( -0.000 2.405 -0.000) 2.405 0.588 ( -0.000 -0.183 0.000) 0.183 0.650 ( 0.000 -0.496 -0.000) 0.496 0.666 ( 0.000 0.872 -0.000) 0.872 0.668 ( -0.000 0.209 0.000) 0.209 0.671 ( 0.000 4.166 0.000) 4.166 0.729 ( -0.000 -1.351 0.000) 1.351 0.832 ( 0.000 2.002 0.000) 2.002 0.844 ( 0.000 0.558 -0.000) 0.558 0.865 ( 0.000 1.579 0.000) 1.579 0.895 ( 0.000 -0.355 0.000) 0.355 0.908 ( -0.000 -0.490 -0.000) 0.490 0.915 ( 0.000 0.855 -0.000) 0.855 0.935 ( -0.000 -0.722 -0.000) 0.722 0.950 ( 0.000 1.579 0.000) 1.579 0.998 ( -0.000 -2.034 -0.000) 2.034 1.032 ( 0.000 -0.346 -0.000) 0.346 1.080 ( 0.000 -0.830 -0.000) 0.830 1.101 ( 0.000 -1.498 0.000) 1.498 1.205 ( 0.000 1.851 0.000) 1.851 1.280 ( 0.000 0.317 0.000) 0.317 1.314 ( 0.000 -1.523 -0.000) 1.523 1.340 ( 0.000 -1.008 -0.000) 1.008 1.361 ( 0.000 0.304 -0.000) 0.304 1.380 ( -0.000 0.507 0.000) 0.507 1.403 ( 0.000 1.168 -0.000) 1.168 1.517 ( 0.000 0.791 0.000) 0.791 1.521 ( -0.000 2.368 -0.000) 2.368 1.536 ( -0.000 -2.337 -0.000) 2.337 1.627 ( 0.000 -0.361 -0.000) 0.361 1.668 ( 0.000 -0.166 -0.000) 0.166 1.701 ( 0.000 -1.740 -0.000) 1.740 1.746 ( 0.000 -0.716 0.000) 0.716 1.752 ( 0.000 0.856 -0.000) 0.856 1.810 ( 0.000 0.579 -0.000) 0.579 1.816 ( -0.000 -1.134 -0.000) 1.134 1.859 ( 0.000 -0.741 -0.000) 0.741 1.971 ( 0.000 -0.190 0.000) 0.190 1.974 ( -0.000 -1.012 -0.000) 1.012 2.001 ( -0.000 0.679 -0.000) 0.679 2.023 ( 0.000 0.051 -0.000) 0.051 3.168 ( 0.000 0.694 -0.000) 0.694 3.232 ( 0.000 -1.023 0.000) 1.023 3.275 ( 0.000 0.249 -0.000) 0.249 3.279 ( 0.000 -0.473 0.000) 0.473 3.821 ( 0.000 0.119 -0.000) 0.119 3.825 ( -0.000 0.506 -0.000) 0.506 3.839 ( 0.000 -0.236 0.000) 0.236 3.848 ( 0.000 0.192 -0.000) 0.192 3.885 ( 0.000 -0.035 -0.000) 0.035 3.901 ( 0.000 -0.685 0.000) 0.685 3.935 ( 0.000 0.032 -0.000) 0.032 4.007 ( 0.000 -1.518 0.000) 1.518 4.095 ( 0.000 0.621 -0.000) 0.621 4.144 ( 0.000 -0.833 -0.000) 0.833 4.205 ( 0.000 -2.287 0.000) 2.287 4.209 ( -0.000 -1.646 0.000) 1.646 5.032 ( 0.000 2.006 -0.000) 2.006 5.060 ( 0.000 1.290 -0.000) 1.290 5.088 ( 0.000 2.778 -0.000) 2.778 5.153 ( 0.000 0.578 -0.000) 0.578 5.328 ( 0.000 -0.705 -0.000) 0.705 5.400 ( 0.000 -2.580 0.000) 2.580 5.537 ( 0.000 1.666 -0.000) 1.666 5.592 ( 0.000 0.194 0.000) 0.194 5.749 ( 0.000 0.321 0.000) 0.321 5.780 ( 0.000 0.537 -0.000) 0.537 5.811 ( 0.000 -1.843 0.000) 1.843 5.872 ( 0.000 -2.196 0.000) 2.196 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.412 ( 0.000 5.243 0.000) 5.243 0.463 ( 0.000 6.270 0.000) 6.270 0.492 ( 0.000 -3.458 0.000) 3.458 0.513 ( 0.000 3.007 0.000) 3.007 0.550 ( 0.000 -1.596 0.000) 1.596 0.555 ( 0.000 -1.171 0.000) 1.171 0.615 ( 0.000 3.237 0.000) 3.237 0.639 ( 0.000 0.082 0.000) 0.082 0.665 ( 0.000 0.395 0.000) 0.395 0.667 ( 0.000 0.144 0.000) 0.144 0.716 ( 0.000 0.909 0.000) 0.909 0.741 ( 0.000 -0.647 0.000) 0.647 0.746 ( 0.000 0.201 0.000) 0.201 0.797 ( 0.000 -4.431 0.000) 4.431 0.939 ( 0.000 1.174 0.000) 1.174 0.949 ( 0.000 0.600 0.000) 0.600 0.999 ( 0.000 0.150 0.000) 0.150 1.004 ( 0.000 -0.101 0.000) 0.101 1.045 ( 0.000 0.679 0.000) 0.679 1.075 ( 0.000 -2.247 0.000) 2.247 1.182 ( 0.000 1.919 0.000) 1.919 1.213 ( 0.000 -1.470 0.000) 1.470 1.265 ( 0.000 2.387 0.000) 2.387 1.299 ( 0.000 0.985 0.000) 0.985 1.307 ( 0.000 -1.416 0.000) 1.416 1.324 ( 0.000 -1.886 0.000) 1.886 1.383 ( 0.000 0.717 0.000) 0.717 1.387 ( 0.000 0.358 0.000) 0.358 1.410 ( 0.000 -0.263 0.000) 0.263 1.419 ( 0.000 -1.084 0.000) 1.084 1.542 ( 0.000 0.506 0.000) 0.506 1.559 ( 0.000 -1.424 0.000) 1.424 1.616 ( 0.000 0.438 0.000) 0.438 1.626 ( 0.000 -0.647 0.000) 0.647 1.663 ( 0.000 0.941 0.000) 0.941 1.686 ( 0.000 -1.353 0.000) 1.353 1.794 ( 0.000 0.226 0.000) 0.226 1.799 ( 0.000 -0.138 0.000) 0.138 1.813 ( 0.000 0.772 0.000) 0.772 1.825 ( 0.000 -0.300 0.000) 0.300 1.861 ( 0.000 0.574 0.000) 0.574 1.871 ( 0.000 -0.444 0.000) 0.444 2.063 ( 0.000 0.847 0.000) 0.847 2.079 ( 0.000 -0.821 0.000) 0.821 3.191 ( 0.000 0.962 0.000) 0.962 3.211 ( 0.000 -1.189 0.000) 1.189 3.328 ( 0.000 0.315 0.000) 0.315 3.334 ( 0.000 -0.413 0.000) 0.413 3.719 ( 0.000 0.370 0.000) 0.370 3.727 ( 0.000 -0.315 0.000) 0.315 3.731 ( 0.000 -0.063 0.000) 0.063 3.732 ( 0.000 -0.360 0.000) 0.360 3.917 ( 0.000 0.118 0.000) 0.118 3.920 ( 0.000 -0.184 0.000) 0.184 3.954 ( 0.000 0.129 0.000) 0.129 3.956 ( 0.000 -0.080 0.000) 0.080 4.089 ( 0.000 0.194 0.000) 0.194 4.095 ( 0.000 -0.366 0.000) 0.366 4.233 ( 0.000 1.298 0.000) 1.298 4.257 ( 0.000 -1.415 0.000) 1.415 5.082 ( 0.000 2.784 0.000) 2.784 5.096 ( 0.000 0.578 0.000) 0.578 5.098 ( 0.000 0.810 0.000) 0.810 5.147 ( 0.000 -3.554 0.000) 3.554 5.448 ( 0.000 0.267 0.000) 0.267 5.452 ( 0.000 -0.228 0.000) 0.228 5.490 ( 0.000 2.263 0.000) 2.263 5.525 ( 0.000 -1.501 0.000) 1.501 5.745 ( 0.000 0.407 0.000) 0.407 5.756 ( 0.000 -0.708 0.000) 0.708 5.876 ( 0.000 1.582 0.000) 1.582 5.908 ( 0.000 -1.787 0.000) 1.787 ======================= Grid point 22 (14/40) ======================= q-point: ( 0.17 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.438 ( 2.760 3.849 1.184) 4.882 0.466 ( 0.546 3.645 -1.172) 3.868 0.495 ( -0.201 2.302 -2.320) 3.274 0.505 ( 1.087 -1.719 0.417) 2.076 0.553 ( 0.121 -0.733 -0.273) 0.791 0.565 ( 0.505 -2.841 0.528) 2.933 0.647 ( 1.255 3.267 -1.759) 3.917 0.671 ( 1.412 -0.160 -0.787) 1.624 0.685 ( 4.219 2.621 0.350) 4.980 0.714 ( 2.164 -0.416 1.507) 2.669 0.760 ( 4.693 0.387 -1.238) 4.869 0.769 ( 2.114 -0.334 -0.186) 2.148 0.788 ( 4.084 -0.116 1.883) 4.499 0.820 ( 2.564 -2.861 0.669) 3.900 0.931 ( -0.673 1.045 1.065) 1.637 0.937 ( -1.000 0.502 -0.659) 1.298 0.970 ( -1.675 1.604 -0.293) 2.337 1.001 ( -1.135 -1.167 -0.794) 1.811 1.029 ( -1.463 0.909 -0.500) 1.794 1.060 ( -2.087 -2.096 -1.099) 3.155 1.173 ( -2.827 2.161 1.245) 3.770 1.207 ( -1.008 0.813 1.803) 2.220 1.218 ( -4.209 -0.424 -1.794) 4.595 1.249 ( 0.823 -1.809 -0.843) 2.159 1.297 ( -1.526 0.646 1.137) 2.009 1.316 ( -1.007 -1.228 0.735) 1.750 1.370 ( -0.996 0.404 -0.769) 1.322 1.382 ( -0.321 -0.701 -0.713) 1.051 1.417 ( 1.000 0.629 1.101) 1.615 1.432 ( 0.340 -1.017 0.590) 1.224 1.566 ( 1.572 0.827 0.024) 1.776 1.585 ( 1.786 -1.008 0.238) 2.065 1.634 ( 0.297 0.249 0.446) 0.591 1.644 ( 2.321 -0.810 1.438) 2.848 1.668 ( 0.356 0.437 -0.841) 1.012 1.682 ( 0.267 -0.832 -1.119) 1.420 1.765 ( -2.243 0.821 -0.547) 2.450 1.778 ( -1.928 -0.602 -0.796) 2.171 1.819 ( 1.279 0.506 0.018) 1.375 1.825 ( 1.452 -0.127 -0.179) 1.468 1.896 ( 1.947 0.325 0.612) 2.066 1.904 ( 1.827 -0.548 0.186) 1.917 2.055 ( -0.718 0.635 0.104) 0.964 2.068 ( -1.032 -0.606 -0.056) 1.198 3.190 ( -0.139 0.996 0.066) 1.008 3.211 ( -0.061 -1.209 0.103) 1.215 3.312 ( -1.345 0.171 -0.553) 1.464 3.315 ( -1.602 -0.101 0.218) 1.620 3.745 ( 1.738 0.181 -0.133) 1.752 3.748 ( 1.946 -0.132 0.042) 1.951 3.763 ( 3.319 -0.286 -0.079) 3.332 3.768 ( 2.919 -0.591 0.238) 2.987 3.913 ( -0.322 0.221 -0.005) 0.390 3.918 ( -0.255 -0.228 -0.139) 0.369 3.953 ( -0.135 0.442 0.082) 0.469 3.963 ( 0.630 -0.683 0.052) 0.931 4.089 ( 0.182 0.061 -0.048) 0.197 4.093 ( 0.025 -0.274 -0.115) 0.298 4.225 ( -0.934 1.167 0.263) 1.518 4.248 ( -1.020 -1.453 0.056) 1.776 5.072 ( -0.497 1.694 -0.076) 1.767 5.087 ( -0.413 0.359 0.001) 0.547 5.117 ( 0.997 1.408 0.294) 1.750 5.153 ( 0.308 -2.262 0.012) 2.283 5.400 ( -3.082 0.658 -0.011) 3.151 5.410 ( -2.743 -0.251 -0.687) 2.839 5.528 ( 2.176 0.951 -0.093) 2.377 5.545 ( 1.296 -0.745 -0.648) 1.629 5.752 ( 0.418 0.193 1.618) 1.682 5.761 ( 0.473 -0.625 0.853) 1.158 5.857 ( -1.748 1.417 -0.542) 2.315 5.888 ( -1.829 -1.809 -0.709) 2.669 ======================= Grid point 23 (15/40) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.471 ( 0.374 1.861 -0.130) 1.903 0.494 ( 0.380 0.609 -2.473) 2.574 0.512 ( 3.719 2.413 1.024) 4.550 0.549 ( 2.686 -1.123 0.184) 2.918 0.580 ( 0.725 -0.539 0.778) 1.193 0.586 ( 3.057 -1.076 -0.364) 3.261 0.671 ( 2.010 2.161 -1.038) 3.129 0.684 ( -0.134 0.192 -0.619) 0.662 0.711 ( -0.365 2.248 0.306) 2.298 0.759 ( 0.515 -1.910 0.439) 2.027 0.829 ( 2.502 1.855 -0.165) 3.119 0.848 ( 3.174 -0.296 -0.291) 3.201 0.854 ( 0.952 0.948 1.145) 1.765 0.868 ( 2.415 -0.637 0.530) 2.553 0.922 ( -0.510 0.966 -0.878) 1.402 0.928 ( 0.003 0.573 0.978) 1.134 0.938 ( -1.734 1.067 -0.473) 2.090 0.972 ( -1.897 -1.714 0.918) 2.716 0.994 ( -1.211 -0.469 -1.644) 2.095 1.008 ( -1.375 -1.877 -1.652) 2.853 1.095 ( -3.005 1.494 0.832) 3.457 1.122 ( -3.864 -1.199 -0.361) 4.062 1.239 ( 1.923 3.192 1.478) 4.009 1.273 ( -0.289 0.651 0.339) 0.789 1.292 ( 0.656 -1.173 -0.542) 1.449 1.298 ( 1.029 -2.519 0.713) 2.813 1.361 ( 0.206 0.619 -0.393) 0.761 1.376 ( -0.126 -0.836 -0.459) 0.962 1.432 ( 0.097 0.500 0.821) 0.966 1.447 ( 1.731 -1.045 0.723) 2.147 1.577 ( -0.768 1.364 -0.306) 1.595 1.597 ( -2.298 -0.196 -0.042) 2.306 1.620 ( -0.249 1.086 0.258) 1.144 1.651 ( -0.476 -1.524 -0.590) 1.702 1.690 ( 0.259 0.220 -0.566) 0.660 1.704 ( 2.004 -1.114 0.744) 2.410 1.753 ( 1.158 0.089 0.199) 1.178 1.758 ( 0.524 -0.372 -0.675) 0.932 1.844 ( 0.337 0.488 -0.178) 0.620 1.854 ( 0.306 -0.504 -0.263) 0.646 1.926 ( 1.756 0.202 0.235) 1.783 1.934 ( 1.777 -0.617 -0.003) 1.881 2.036 ( -1.266 0.544 0.105) 1.382 2.045 ( -1.231 -0.297 0.112) 1.271 3.187 ( -0.155 1.093 0.079) 1.107 3.210 ( -0.044 -1.280 0.138) 1.288 3.285 ( -1.076 -0.021 -0.482) 1.179 3.286 ( -1.123 -0.043 0.135) 1.132 3.789 ( 2.560 0.355 -0.360) 2.609 3.795 ( 2.629 -0.141 0.004) 2.633 3.818 ( 2.101 0.002 0.236) 2.115 3.826 ( 2.251 -0.628 0.143) 2.341 3.902 ( -0.910 0.206 0.032) 0.934 3.906 ( -0.928 -0.251 -0.169) 0.976 3.949 ( -0.233 0.995 0.111) 1.028 3.974 ( 0.260 -1.609 -0.026) 1.630 4.098 ( 0.754 0.280 -0.155) 0.819 4.105 ( 1.258 -0.541 -0.095) 1.373 4.198 ( -1.585 0.542 0.388) 1.720 4.216 ( -2.129 -1.333 0.047) 2.513 5.066 ( -0.084 1.476 0.081) 1.480 5.081 ( -0.234 0.180 -0.055) 0.300 5.128 ( 0.108 1.460 0.166) 1.473 5.152 ( -0.297 -0.929 -0.133) 0.985 5.351 ( -1.723 0.867 0.011) 1.929 5.370 ( -1.131 -1.247 -0.333) 1.717 5.557 ( 0.758 0.931 -0.405) 1.267 5.571 ( 1.253 -0.604 0.053) 1.392 5.758 ( 0.017 0.488 1.021) 1.132 5.772 ( 0.387 -0.992 0.958) 1.432 5.819 ( -1.650 1.197 -0.640) 2.136 5.849 ( -1.628 -1.899 -0.717) 2.602 ======================= Grid point 24 (16/40) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-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| 0.479 ( -0.000 0.703 -0.000) 0.703 0.494 ( 0.000 -0.411 0.000) 0.411 0.560 ( 0.000 1.565 -0.000) 1.565 0.573 ( 0.000 0.260 -0.000) 0.260 0.600 ( -0.000 1.788 0.000) 1.788 0.644 ( 0.000 -2.242 0.000) 2.242 0.660 ( 0.000 1.023 -0.000) 1.023 0.675 ( 0.000 -0.144 -0.000) 0.144 0.737 ( 0.000 1.719 -0.000) 1.719 0.740 ( -0.000 2.349 0.000) 2.349 0.851 ( 0.000 0.343 -0.000) 0.343 0.865 ( 0.000 0.952 -0.000) 0.952 0.884 ( 0.000 -1.548 0.000) 1.548 0.884 ( -0.000 -0.363 -0.000) 0.363 0.895 ( -0.000 1.764 -0.000) 1.764 0.923 ( 0.000 -0.031 0.000) 0.031 0.924 ( -0.000 -0.248 -0.000) 0.248 0.939 ( -0.000 -2.373 0.000) 2.373 0.988 ( 0.000 0.749 -0.000) 0.749 1.008 ( 0.000 -1.417 -0.000) 1.417 1.076 ( 0.000 0.047 -0.000) 0.047 1.080 ( 0.000 -0.534 0.000) 0.534 1.246 ( 0.000 2.180 0.000) 2.180 1.282 ( 0.000 -1.764 0.000) 1.764 1.297 ( 0.000 1.317 -0.000) 1.317 1.321 ( 0.000 -1.136 0.000) 1.136 1.368 ( 0.000 0.480 0.000) 0.480 1.379 ( -0.000 -0.534 0.000) 0.534 1.433 ( 0.000 2.075 -0.000) 2.075 1.479 ( 0.000 -2.766 -0.000) 2.766 1.548 ( 0.000 1.416 -0.000) 1.416 1.554 ( 0.000 0.930 -0.000) 0.930 1.623 ( 0.000 0.260 -0.000) 0.260 1.647 ( 0.000 -2.039 -0.000) 2.039 1.692 ( 0.000 1.039 -0.000) 1.039 1.721 ( 0.000 -1.742 0.000) 1.742 1.772 ( 0.000 1.165 -0.000) 1.165 1.794 ( 0.000 -1.168 0.000) 1.168 1.822 ( -0.000 0.827 0.000) 0.827 1.841 ( 0.000 -1.076 -0.000) 1.076 1.961 ( 0.000 -0.203 -0.000) 0.203 1.965 ( 0.000 -0.422 0.000) 0.422 2.016 ( -0.000 0.715 -0.000) 0.715 2.023 ( -0.000 -0.085 -0.000) 0.085 3.185 ( 0.000 1.148 -0.000) 1.148 3.209 ( 0.000 -1.332 0.000) 1.332 3.273 ( 0.000 -0.075 -0.000) 0.075 3.275 ( 0.000 -0.139 0.000) 0.139 3.825 ( 0.000 0.311 -0.000) 0.311 3.831 ( 0.000 -0.269 -0.000) 0.269 3.839 ( -0.000 0.522 0.000) 0.522 3.847 ( 0.000 -0.265 -0.000) 0.265 3.885 ( 0.000 0.102 -0.000) 0.102 3.890 ( 0.000 -0.439 0.000) 0.439 3.946 ( 0.000 1.169 -0.000) 1.169 3.975 ( 0.000 -1.757 0.000) 1.757 4.110 ( 0.000 0.863 -0.000) 0.863 4.127 ( 0.000 -0.940 -0.000) 0.940 4.179 ( 0.000 -0.458 0.000) 0.458 4.184 ( -0.000 -0.889 0.000) 0.889 5.066 ( 0.000 1.474 -0.000) 1.474 5.078 ( 0.000 0.372 -0.000) 0.372 5.128 ( 0.000 1.442 0.000) 1.442 5.148 ( 0.000 -0.856 -0.000) 0.856 5.334 ( 0.000 1.049 -0.000) 1.049 5.360 ( 0.000 -1.716 0.000) 1.716 5.564 ( 0.000 1.256 -0.000) 1.256 5.585 ( 0.000 -0.881 0.000) 0.881 5.758 ( 0.000 0.677 -0.000) 0.677 5.776 ( 0.000 -1.231 0.000) 1.231 5.801 ( 0.000 1.186 -0.000) 1.186 5.832 ( 0.000 -1.953 0.000) 1.953 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.182 ( 3.829 0.000 7.995) 8.865 0.215 ( 2.281 0.000 9.101) 9.383 0.330 ( -2.387 0.000 0.625) 2.468 0.396 ( 0.422 0.000 7.819) 7.830 0.397 ( -1.362 0.000 -5.124) 5.302 0.438 ( -1.353 0.000 -0.151) 1.362 0.495 ( 2.446 0.000 0.741) 2.556 0.691 ( 1.741 0.000 0.392) 1.784 0.691 ( -1.832 0.000 -3.619) 4.057 0.721 ( -0.452 0.000 -0.470) 0.653 0.731 ( 0.636 0.000 -5.474) 5.511 0.748 ( 0.636 0.000 1.583) 1.707 0.818 ( -3.877 0.000 -2.150) 4.433 0.822 ( 0.518 0.000 -1.194) 1.302 0.899 ( -0.288 0.000 0.052) 0.293 0.900 ( 0.372 0.000 0.107) 0.387 0.967 ( 2.702 0.000 0.385) 2.729 0.968 ( -2.826 0.000 0.045) 2.827 1.063 ( -0.719 0.000 3.386) 3.462 1.117 ( 2.375 0.000 -1.799) 2.980 1.150 ( 4.252 0.000 2.220) 4.796 1.207 ( -3.976 0.000 -2.420) 4.654 1.263 ( -0.621 0.000 3.791) 3.841 1.315 ( -1.844 0.000 1.862) 2.621 1.324 ( 1.146 0.000 -0.450) 1.231 1.349 ( -0.293 0.000 -0.711) 0.769 1.368 ( 2.980 0.000 0.580) 3.036 1.376 ( -0.656 0.000 -0.909) 1.121 1.439 ( 2.987 0.000 -1.261) 3.243 1.455 ( -6.189 0.000 -2.307) 6.605 1.569 ( 5.746 0.000 1.716) 5.997 1.602 ( -5.048 0.000 -1.598) 5.295 1.635 ( 0.001 0.000 0.750) 0.750 1.647 ( -0.513 0.000 -0.492) 0.711 1.678 ( 0.207 0.000 -1.038) 1.059 1.690 ( 1.233 0.000 -0.995) 1.585 1.771 ( 1.012 0.000 -0.362) 1.075 1.778 ( -2.519 0.000 -0.198) 2.527 1.808 ( 3.560 0.000 1.814) 3.996 1.850 ( 2.030 0.000 -0.271) 2.048 1.853 ( -1.701 0.000 1.629) 2.355 1.876 ( -2.701 0.000 -1.459) 3.070 2.055 ( 0.698 0.000 1.849) 1.976 2.088 ( -0.415 0.000 -1.031) 1.111 3.168 ( -0.515 0.000 1.666) 1.744 3.220 ( 0.628 0.000 -2.966) 3.031 3.410 ( -0.996 0.000 3.466) 3.606 3.472 ( 3.687 0.000 -2.030) 4.209 3.733 ( 1.890 0.000 0.050) 1.890 3.736 ( -4.780 0.000 -0.189) 4.784 3.746 ( -2.917 0.000 0.279) 2.930 3.752 ( 0.985 0.000 -0.222) 1.010 3.920 ( 0.533 0.000 0.128) 0.549 3.923 ( -0.460 0.000 -0.157) 0.486 3.954 ( 0.109 0.000 0.251) 0.274 3.959 ( 0.523 0.000 -0.163) 0.548 4.102 ( 0.158 0.000 0.191) 0.248 4.107 ( -0.203 0.000 -0.245) 0.318 4.312 ( -1.301 0.000 0.928) 1.598 4.333 ( 4.849 0.000 -0.810) 4.917 5.004 ( 1.125 0.000 0.372) 1.185 5.015 ( -1.922 0.000 -0.603) 2.015 5.018 ( -0.416 0.000 0.906) 0.997 5.036 ( -1.072 0.000 -0.570) 1.214 5.407 ( -3.769 0.000 0.224) 3.776 5.422 ( 1.396 0.000 -1.052) 1.748 5.463 ( -0.555 0.000 0.664) 0.865 5.471 ( -0.325 0.000 0.058) 0.330 5.791 ( -0.076 0.000 1.006) 1.009 5.814 ( 0.069 0.000 -0.967) 0.969 5.966 ( 5.097 0.000 0.478) 5.120 5.978 ( -1.254 0.000 -0.543) 1.367 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.300 ( 6.374 0.000 5.856) 8.656 0.322 ( 2.138 0.000 0.280) 2.156 0.368 ( 4.730 0.000 2.067) 5.162 0.415 ( 1.526 0.000 -1.670) 2.262 0.486 ( 10.050 0.000 5.934) 11.671 0.490 ( 6.165 0.000 -4.739) 7.776 0.579 ( 5.416 0.000 3.355) 6.371 0.652 ( -1.935 0.000 -0.590) 2.023 0.711 ( -1.476 0.000 -1.740) 2.281 0.711 ( 2.150 0.000 -6.692) 7.029 0.760 ( 0.825 0.000 -2.390) 2.529 0.761 ( 0.007 0.000 2.563) 2.563 0.784 ( 1.479 0.000 0.351) 1.520 0.864 ( 2.929 0.000 0.849) 3.049 0.877 ( -0.764 0.000 -0.555) 0.944 0.900 ( 0.013 0.000 0.595) 0.595 0.915 ( -2.440 0.000 0.445) 2.480 1.006 ( -5.000 0.000 0.463) 5.021 1.023 ( 2.922 0.000 1.303) 3.199 1.069 ( -4.814 0.000 -1.510) 5.045 1.153 ( -2.110 0.000 -3.019) 3.684 1.191 ( -5.634 0.000 0.800) 5.690 1.211 ( 1.041 0.000 2.992) 3.168 1.294 ( -2.822 0.000 -1.196) 3.065 1.307 ( -0.338 0.000 -0.294) 0.449 1.329 ( 0.532 0.000 0.649) 0.839 1.380 ( -0.169 0.000 0.308) 0.351 1.397 ( 2.389 0.000 -0.833) 2.530 1.440 ( 2.761 0.000 2.108) 3.474 1.502 ( -3.482 0.000 -1.305) 3.719 1.530 ( 0.574 0.000 -0.746) 0.941 1.623 ( -1.653 0.000 0.839) 1.853 1.645 ( 0.948 0.000 -0.244) 0.979 1.660 ( 0.975 0.000 -0.739) 1.223 1.695 ( 2.095 0.000 1.010) 2.326 1.712 ( -1.233 0.000 0.973) 1.570 1.723 ( 3.071 0.000 -2.353) 3.869 1.759 ( -1.406 0.000 -1.655) 2.172 1.830 ( -1.978 0.000 0.804) 2.136 1.842 ( 1.075 0.000 0.739) 1.305 1.889 ( 3.014 0.000 1.063) 3.196 1.902 ( 3.050 0.000 -0.199) 3.057 2.063 ( -0.053 0.000 1.266) 1.268 2.064 ( -1.807 0.000 -1.298) 2.224 3.163 ( -0.113 0.000 1.485) 1.489 3.228 ( 0.433 0.000 -2.607) 2.643 3.356 ( -3.307 0.000 0.880) 3.422 3.360 ( -6.073 0.000 3.334) 6.928 3.752 ( 1.304 0.000 0.287) 1.335 3.753 ( 1.838 0.000 -0.204) 1.849 3.785 ( 3.329 0.000 -2.674) 4.270 3.839 ( 4.039 0.000 2.176) 4.588 3.911 ( -0.467 0.000 -0.467) 0.661 3.915 ( -0.894 0.000 0.155) 0.908 3.961 ( 0.521 0.000 1.230) 1.336 3.989 ( 1.481 0.000 -2.220) 2.669 4.105 ( 0.026 0.000 0.449) 0.450 4.116 ( 1.516 0.000 -0.085) 1.518 4.279 ( -2.029 0.000 -0.913) 2.225 4.365 ( -1.174 0.000 -1.059) 1.581 4.996 ( -0.913 0.000 0.556) 1.069 5.001 ( 0.870 0.000 -1.218) 1.497 5.040 ( 1.200 0.000 1.716) 2.094 5.055 ( 1.701 0.000 -1.477) 2.252 5.373 ( 0.002 0.000 -0.063) 0.063 5.418 ( -0.922 0.000 -0.509) 1.053 5.487 ( 1.666 0.000 1.068) 1.979 5.515 ( 3.493 0.000 1.606) 3.844 5.779 ( -0.969 0.000 0.910) 1.329 5.798 ( -1.502 0.000 -1.156) 1.895 5.933 ( -2.368 0.000 -2.586) 3.506 5.969 ( -2.823 0.000 0.835) 2.943 ======================= Grid point 51 (19/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 ( 3.476 0.000 1.980) 4.001 0.421 ( 2.519 0.000 -0.700) 2.614 0.424 ( 5.311 0.000 3.068) 6.133 0.459 ( 3.221 0.000 -2.403) 4.019 0.579 ( -0.608 0.000 -1.840) 1.938 0.609 ( 1.479 0.000 -1.901) 2.409 0.662 ( 2.987 0.000 1.260) 3.242 0.671 ( -0.456 0.000 -1.547) 1.613 0.692 ( 0.547 0.000 2.200) 2.267 0.737 ( -0.023 0.000 -2.176) 2.176 0.756 ( 2.235 0.000 2.258) 3.177 0.791 ( 1.677 0.000 0.231) 1.693 0.818 ( 1.541 0.000 -5.390) 5.606 0.867 ( -3.221 0.000 4.853) 5.825 0.872 ( -0.165 0.000 1.056) 1.069 0.901 ( 1.891 0.000 1.373) 2.337 0.920 ( -0.830 0.000 -0.123) 0.839 0.941 ( 4.787 0.000 0.082) 4.788 1.033 ( -1.469 0.000 -0.420) 1.528 1.051 ( -3.889 0.000 -0.694) 3.950 1.094 ( 2.884 0.000 2.856) 4.059 1.137 ( 0.278 0.000 -4.470) 4.479 1.183 ( -3.777 0.000 1.103) 3.935 1.251 ( -1.000 0.000 -2.600) 2.786 1.304 ( 0.459 0.000 -1.806) 1.863 1.362 ( 1.645 0.000 0.912) 1.881 1.395 ( 0.290 0.000 1.338) 1.370 1.396 ( -2.656 0.000 -1.479) 3.040 1.442 ( -2.387 0.000 1.605) 2.876 1.468 ( -3.603 0.000 0.933) 3.722 1.493 ( 1.714 0.000 0.703) 1.853 1.602 ( -0.283 0.000 0.829) 0.876 1.650 ( -0.321 0.000 0.033) 0.322 1.686 ( 2.179 0.000 -1.112) 2.446 1.688 ( -0.342 0.000 1.360) 1.402 1.731 ( -1.008 0.000 -2.383) 2.587 1.766 ( 2.621 0.000 1.070) 2.831 1.778 ( 0.071 0.000 0.506) 0.511 1.812 ( 1.801 0.000 -0.924) 2.024 1.868 ( -0.255 0.000 0.035) 0.258 1.935 ( 2.512 0.000 0.397) 2.543 1.960 ( 2.633 0.000 -0.040) 2.634 2.027 ( -1.590 0.000 -0.655) 1.720 2.050 ( -1.458 0.000 0.283) 1.485 3.166 ( 0.302 0.000 1.493) 1.523 3.230 ( -0.015 0.000 -2.323) 2.323 3.293 ( -1.723 0.000 2.126) 2.736 3.309 ( -1.416 0.000 -0.041) 1.416 3.786 ( 1.896 0.000 0.074) 1.897 3.797 ( 2.368 0.000 0.542) 2.430 3.826 ( 1.377 0.000 -1.491) 2.030 3.870 ( -0.420 0.000 0.816) 0.917 3.892 ( -1.161 0.000 -0.129) 1.168 3.905 ( -0.303 0.000 -0.799) 0.855 3.973 ( 0.307 0.000 2.591) 2.609 4.004 ( 0.522 0.000 -1.908) 1.978 4.103 ( -0.172 0.000 0.849) 0.867 4.160 ( 1.677 0.000 1.034) 1.970 4.237 ( -1.261 0.000 -2.129) 2.475 4.324 ( -2.393 0.000 0.049) 2.394 4.985 ( -0.082 0.000 0.625) 0.631 5.011 ( 0.118 0.000 -0.288) 0.311 5.053 ( -0.101 0.000 1.837) 1.840 5.081 ( 0.951 0.000 -2.741) 2.901 5.382 ( 0.740 0.000 -1.586) 1.751 5.401 ( -0.659 0.000 -0.595) 0.888 5.521 ( 1.635 0.000 1.716) 2.370 5.569 ( 1.209 0.000 2.274) 2.575 5.761 ( -0.833 0.000 0.727) 1.106 5.768 ( -0.948 0.000 -1.502) 1.776 5.901 ( -0.530 0.000 -2.568) 2.622 5.913 ( -2.581 0.000 1.502) 2.986 ======================= Grid point 52 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.422 ( 0.650 0.000 1.242) 1.402 0.468 ( -3.427 0.000 -0.696) 3.497 0.498 ( -0.871 0.000 -2.865) 2.995 0.499 ( 3.940 0.000 -1.303) 4.150 0.556 ( 4.061 0.000 2.379) 4.706 0.596 ( -6.405 0.000 4.267) 7.696 0.622 ( -3.163 0.000 -2.607) 4.099 0.687 ( 3.980 0.000 -0.008) 3.980 0.735 ( 1.296 0.000 -1.501) 1.983 0.740 ( 1.386 0.000 -4.603) 4.807 0.746 ( 0.220 0.000 0.485) 0.532 0.759 ( -1.999 0.000 -0.900) 2.192 0.827 ( 0.456 0.000 3.278) 3.309 0.883 ( -4.044 0.000 -1.097) 4.190 0.905 ( 4.587 0.000 3.309) 5.656 0.933 ( -0.611 0.000 -0.199) 0.643 0.961 ( -0.128 0.000 1.888) 1.892 0.978 ( 0.661 0.000 1.545) 1.680 0.986 ( 1.164 0.000 1.891) 2.220 1.053 ( 0.065 0.000 -1.757) 1.759 1.095 ( 0.078 0.000 -2.342) 2.344 1.097 ( -4.062 0.000 -0.732) 4.128 1.195 ( 2.427 0.000 0.739) 2.537 1.244 ( -0.432 0.000 -3.336) 3.364 1.319 ( 1.197 0.000 -0.425) 1.270 1.338 ( -2.844 0.000 -1.441) 3.189 1.355 ( 0.016 0.000 0.325) 0.325 1.371 ( -0.555 0.000 -0.689) 0.885 1.433 ( 0.870 0.000 2.253) 2.416 1.446 ( 0.937 0.000 0.852) 1.266 1.543 ( 2.520 0.000 2.246) 3.376 1.582 ( -1.622 0.000 -1.360) 2.117 1.656 ( -0.022 0.000 2.218) 2.218 1.687 ( 0.083 0.000 0.906) 0.910 1.714 ( -0.530 0.000 -1.910) 1.982 1.715 ( 0.812 0.000 -2.149) 2.298 1.765 ( -0.348 0.000 2.079) 2.108 1.807 ( 1.161 0.000 0.504) 1.266 1.823 ( -2.942 0.000 -0.757) 3.038 1.854 ( 1.586 0.000 -1.555) 2.221 1.990 ( 0.174 0.000 1.042) 1.056 1.993 ( -0.768 0.000 0.531) 0.933 2.002 ( 1.100 0.000 -0.200) 1.118 2.014 ( -0.725 0.000 -0.946) 1.191 3.175 ( 0.347 0.000 1.694) 1.729 3.223 ( -0.384 0.000 -2.362) 2.393 3.278 ( -0.272 0.000 1.528) 1.552 3.298 ( 0.223 0.000 -0.068) 0.233 3.817 ( 0.684 0.000 -0.044) 0.685 3.818 ( -0.929 0.000 -0.148) 0.941 3.849 ( -1.299 0.000 0.501) 1.392 3.850 ( 1.541 0.000 0.440) 1.602 3.884 ( 0.405 0.000 -0.189) 0.447 3.893 ( -0.718 0.000 -1.108) 1.320 3.976 ( -0.228 0.000 1.965) 1.978 4.019 ( 1.214 0.000 -1.746) 2.126 4.110 ( 1.087 0.000 1.870) 2.163 4.147 ( -1.636 0.000 -1.208) 2.034 4.259 ( 2.435 0.000 0.494) 2.485 4.275 ( -2.667 0.000 -0.835) 2.795 4.995 ( 0.885 0.000 0.777) 1.178 5.006 ( -0.474 0.000 -0.298) 0.560 5.042 ( -1.130 0.000 1.743) 2.078 5.092 ( 0.561 0.000 -2.255) 2.324 5.391 ( -0.374 0.000 -0.895) 0.970 5.395 ( 0.754 0.000 -1.804) 1.955 5.556 ( 1.830 0.000 2.297) 2.937 5.568 ( -1.104 0.000 0.846) 1.391 5.750 ( -0.423 0.000 0.358) 0.554 5.764 ( 0.477 0.000 -0.895) 1.014 5.871 ( -1.901 0.000 1.182) 2.239 5.905 ( 1.046 0.000 -1.493) 1.823 ======================= Grid point 53 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.327 ( -8.407 0.000 1.741) 8.586 0.412 ( -2.359 0.000 -1.412) 2.749 0.465 ( -6.063 0.000 7.578) 9.705 0.509 ( 0.875 0.000 -2.751) 2.886 0.520 ( -2.345 0.000 -2.786) 3.642 0.597 ( 1.598 0.000 -0.883) 1.825 0.619 ( 1.561 0.000 1.572) 2.215 0.689 ( -5.654 0.000 -1.180) 5.776 0.697 ( -7.823 0.000 2.097) 8.099 0.756 ( 0.906 0.000 -0.931) 1.299 0.759 ( 1.566 0.000 -0.602) 1.678 0.781 ( 1.945 0.000 -3.873) 4.334 0.835 ( 1.408 0.000 0.304) 1.441 0.862 ( 1.717 0.000 2.677) 3.180 0.910 ( -0.652 0.000 -1.726) 1.846 0.914 ( 1.025 0.000 -0.650) 1.214 0.934 ( -4.644 0.000 -1.115) 4.776 0.979 ( -1.116 0.000 2.305) 2.561 0.988 ( 0.428 0.000 7.035) 7.048 1.017 ( -2.164 0.000 -4.828) 5.291 1.083 ( 3.103 0.000 -1.691) 3.533 1.145 ( 4.057 0.000 3.644) 5.453 1.202 ( -2.558 0.000 -5.023) 5.637 1.220 ( 0.894 0.000 0.307) 0.945 1.295 ( -0.801 0.000 -0.767) 1.109 1.355 ( 1.662 0.000 1.565) 2.283 1.376 ( 0.312 0.000 -0.589) 0.667 1.397 ( 1.820 0.000 0.550) 1.902 1.472 ( 1.833 0.000 1.345) 2.273 1.474 ( 2.263 0.000 -0.285) 2.281 1.541 ( -1.365 0.000 -2.619) 2.953 1.595 ( 2.508 0.000 1.266) 2.810 1.653 ( -0.119 0.000 1.592) 1.597 1.680 ( -2.523 0.000 -2.059) 3.257 1.689 ( 0.099 0.000 0.673) 0.681 1.725 ( 0.312 0.000 -1.661) 1.690 1.754 ( -3.470 0.000 1.650) 3.842 1.768 ( -0.279 0.000 0.517) 0.588 1.827 ( 0.154 0.000 -1.340) 1.349 1.864 ( -0.671 0.000 0.490) 0.831 1.945 ( -1.980 0.000 -0.455) 2.032 1.953 ( -2.310 0.000 0.676) 2.407 2.022 ( 0.341 0.000 -0.361) 0.497 2.050 ( 2.174 0.000 0.218) 2.185 3.181 ( -0.048 0.000 1.919) 1.920 3.214 ( -0.183 0.000 -2.567) 2.573 3.283 ( 0.720 0.000 2.072) 2.193 3.317 ( 1.809 0.000 0.085) 1.811 3.786 ( -1.826 0.000 0.036) 1.827 3.791 ( -2.612 0.000 0.673) 2.697 3.824 ( -1.938 0.000 -0.963) 2.164 3.877 ( 1.022 0.000 0.233) 1.048 3.893 ( 1.049 0.000 -0.397) 1.121 3.893 ( 0.533 0.000 0.156) 0.556 3.971 ( -0.438 0.000 1.301) 1.373 4.037 ( 0.735 0.000 -2.770) 2.866 4.124 ( -0.565 0.000 -0.998) 1.147 4.158 ( 3.325 0.000 3.373) 4.736 4.212 ( -3.787 0.000 -2.380) 4.473 4.303 ( 1.723 0.000 1.530) 2.304 5.000 ( 0.063 0.000 -0.607) 0.610 5.009 ( -0.450 0.000 -0.241) 0.510 5.022 ( -0.233 0.000 2.428) 2.439 5.098 ( 0.213 0.000 -1.983) 1.994 5.386 ( 0.065 0.000 -1.218) 1.219 5.408 ( 0.725 0.000 -1.527) 1.690 5.539 ( -1.760 0.000 -0.001) 1.760 5.598 ( 1.870 0.000 1.520) 2.409 5.741 ( -0.471 0.000 -0.121) 0.486 5.779 ( 1.069 0.000 -0.755) 1.309 5.840 ( -1.298 0.000 2.112) 2.478 5.935 ( 1.981 0.000 -0.628) 2.078 ======================= Grid point 54 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.185 ( -5.157 0.000 5.806) 7.765 0.308 ( -6.998 0.000 4.935) 8.563 0.411 ( -2.085 0.000 1.537) 2.590 0.451 ( -8.086 0.000 5.446) 9.749 0.482 ( -3.594 0.000 -0.583) 3.641 0.494 ( -2.783 0.000 -0.313) 2.800 0.522 ( -9.053 0.000 -3.148) 9.584 0.651 ( 2.425 0.000 0.063) 2.426 0.666 ( 1.865 0.000 0.098) 1.867 0.749 ( -1.188 0.000 0.207) 1.206 0.764 ( -2.477 0.000 -6.105) 6.589 0.790 ( -1.131 0.000 0.569) 1.266 0.823 ( -2.018 0.000 -2.834) 3.479 0.882 ( 1.044 0.000 -1.385) 1.735 0.885 ( 0.541 0.000 0.263) 0.602 0.894 ( -2.564 0.000 0.461) 2.605 0.923 ( 1.401 0.000 0.206) 1.416 1.005 ( 2.014 0.000 0.958) 2.231 1.036 ( 4.468 0.000 -2.838) 5.294 1.037 ( 1.975 0.000 5.906) 6.227 1.087 ( -0.629 0.000 -1.895) 1.997 1.224 ( 2.765 0.000 3.679) 4.602 1.237 ( 6.471 0.000 -2.333) 6.878 1.242 ( 1.302 0.000 0.543) 1.410 1.302 ( 1.300 0.000 -0.190) 1.314 1.352 ( -0.914 0.000 -0.196) 0.934 1.373 ( -2.940 0.000 0.323) 2.958 1.397 ( -1.229 0.000 -0.477) 1.319 1.474 ( 2.446 0.000 1.728) 2.994 1.493 ( -2.294 0.000 -2.337) 3.275 1.555 ( -1.068 0.000 -2.328) 2.561 1.638 ( 1.657 0.000 -0.060) 1.658 1.640 ( -1.119 0.000 0.319) 1.164 1.648 ( 0.496 0.000 0.615) 0.790 1.689 ( -1.553 0.000 0.050) 1.554 1.707 ( -3.032 0.000 -0.746) 3.123 1.720 ( 2.670 0.000 1.614) 3.120 1.751 ( 0.080 0.000 -2.521) 2.522 1.819 ( -0.766 0.000 1.220) 1.440 1.838 ( -1.102 0.000 0.971) 1.468 1.904 ( -2.788 0.000 0.152) 2.792 1.923 ( -1.294 0.000 -1.307) 1.839 2.032 ( 1.020 0.000 1.181) 1.561 2.082 ( 1.039 0.000 -0.421) 1.121 3.177 ( -0.500 0.000 1.897) 1.962 3.212 ( 0.337 0.000 -2.872) 2.891 3.328 ( 4.528 0.000 3.884) 5.966 3.371 ( 3.328 0.000 1.564) 3.677 3.738 ( -2.328 0.000 0.267) 2.344 3.754 ( -1.251 0.000 0.056) 1.252 3.778 ( -2.283 0.000 -0.766) 2.408 3.884 ( -0.888 0.000 -1.108) 1.420 3.906 ( 0.588 0.000 -0.090) 0.595 3.917 ( 1.040 0.000 -0.132) 1.048 3.960 ( -0.690 0.000 0.857) 1.100 4.022 ( -3.573 0.000 -5.281) 6.376 4.115 ( -0.449 0.000 -0.386) 0.592 4.123 ( -3.675 0.000 -1.271) 3.888 4.235 ( 4.119 0.000 3.613) 5.479 4.324 ( 0.087 0.000 1.940) 1.942 4.992 ( -0.334 0.000 -0.117) 0.354 5.009 ( 0.772 0.000 -0.543) 0.944 5.026 ( -0.170 0.000 1.299) 1.310 5.090 ( -1.236 0.000 -2.645) 2.919 5.394 ( 1.012 0.000 -1.439) 1.759 5.421 ( 0.765 0.000 -1.109) 1.347 5.501 ( -1.974 0.000 -0.151) 1.980 5.576 ( -5.517 0.000 -4.579) 7.170 5.762 ( 2.934 0.000 2.474) 3.838 5.801 ( 1.156 0.000 -0.912) 1.472 5.845 ( 2.611 0.000 5.491) 6.080 5.973 ( 1.531 0.000 0.014) 1.531 ======================= Grid point 55 (23/40) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.236 ( 1.094 5.352 5.841) 7.997 0.276 ( 1.845 4.957 7.076) 8.834 0.361 ( 0.300 3.265 -3.453) 4.761 0.417 ( -2.337 2.528 -3.695) 5.051 0.456 ( 0.230 4.182 5.335) 6.783 0.464 ( -1.271 3.801 2.879) 4.935 0.517 ( 2.168 2.001 0.424) 2.980 0.667 ( 2.543 -1.568 0.419) 3.017 0.685 ( -2.639 -1.479 -0.706) 3.107 0.705 ( 0.678 -0.593 -1.615) 1.849 0.715 ( -0.481 -0.659 -0.600) 1.012 0.767 ( -1.959 -0.595 -5.274) 5.657 0.814 ( 1.434 -0.398 0.142) 1.495 0.824 ( -1.393 0.984 -1.406) 2.210 0.895 ( -0.270 -0.672 0.039) 0.725 0.903 ( 0.233 0.288 -0.528) 0.645 0.975 ( -1.468 0.995 0.221) 1.787 0.982 ( 1.303 1.144 -0.485) 1.801 1.054 ( -1.910 -0.789 2.579) 3.305 1.098 ( 2.558 -1.410 -1.743) 3.402 1.166 ( 2.744 1.184 2.155) 3.685 1.216 ( -2.119 0.773 -1.926) 2.966 1.269 ( -0.719 0.725 3.093) 3.257 1.303 ( -1.492 -1.309 0.817) 2.147 1.325 ( 0.875 -0.085 1.046) 1.366 1.346 ( -0.284 0.030 -0.703) 0.759 1.363 ( 2.853 -0.238 0.216) 2.871 1.381 ( -1.002 0.163 -0.952) 1.391 1.434 ( 0.919 -0.376 -0.536) 1.128 1.460 ( -3.533 0.117 -2.274) 4.203 1.550 ( 4.166 -1.623 1.442) 4.698 1.582 ( -3.384 -1.292 -1.778) 4.035 1.639 ( 0.660 -0.386 0.772) 1.086 1.643 ( -0.299 -0.158 0.403) 0.526 1.682 ( 0.912 -0.087 -0.888) 1.276 1.693 ( 0.093 0.320 -1.333) 1.374 1.768 ( 0.378 -0.039 -0.251) 0.455 1.775 ( -2.052 -0.102 -0.403) 2.094 1.809 ( 2.797 0.060 1.113) 3.011 1.838 ( -1.142 -0.892 -0.301) 1.481 1.855 ( 2.047 0.292 1.394) 2.494 1.874 ( -2.696 -0.197 -0.807) 2.821 2.055 ( 0.673 0.137 1.685) 1.820 2.087 ( -0.403 -0.130 -1.053) 1.135 3.177 ( -0.415 0.878 1.842) 2.083 3.235 ( 0.415 1.336 -3.357) 3.637 3.364 ( 0.021 -4.244 4.259) 6.012 3.416 ( 0.664 -3.623 0.040) 3.684 3.726 ( -2.359 -0.506 0.298) 2.431 3.731 ( 0.756 -0.228 -0.190) 0.812 3.742 ( -0.691 -0.320 0.326) 0.829 3.748 ( 0.615 -0.348 -0.220) 0.740 3.918 ( 0.449 -0.085 0.156) 0.483 3.922 ( -0.410 -0.063 -0.174) 0.450 3.954 ( 0.063 -0.017 0.191) 0.202 3.958 ( 0.246 -0.082 -0.124) 0.287 4.097 ( 0.265 -0.296 0.025) 0.398 4.099 ( -0.269 -0.571 -0.153) 0.650 4.257 ( 1.550 -2.355 4.210) 5.067 4.313 ( -0.267 -1.772 -1.202) 2.158 5.010 ( 0.413 0.952 0.293) 1.078 5.021 ( -0.567 1.356 -0.760) 1.655 5.067 ( 1.210 2.777 1.444) 3.356 5.131 ( -1.265 4.980 -5.529) 7.548 5.418 ( -0.335 1.234 0.609) 1.417 5.434 ( -2.214 1.039 -0.980) 2.635 5.456 ( 0.725 -0.343 0.863) 1.178 5.480 ( -0.918 0.669 -1.544) 1.916 5.789 ( 0.202 -0.146 1.172) 1.199 5.816 ( -0.146 0.162 -1.030) 1.053 5.904 ( 3.597 -4.269 4.444) 7.135 5.958 ( -1.115 -1.867 -1.318) 2.543 ======================= Grid point 56 (24/40) ======================= q-point: ( 0.17 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.294 ( 3.257 2.475 3.228) 5.211 0.362 ( 4.596 2.202 0.740) 5.150 0.407 ( 2.431 3.480 1.253) 4.426 0.432 ( 2.500 1.438 -0.631) 2.952 0.509 ( 5.016 2.097 -3.059) 6.238 0.532 ( 8.050 4.296 4.436) 10.146 0.590 ( 4.690 0.967 3.200) 5.760 0.646 ( -1.986 -0.601 -0.720) 2.196 0.692 ( -1.222 -1.601 -1.775) 2.684 0.705 ( 2.031 -0.495 -0.820) 2.246 0.757 ( 2.129 -0.055 -0.137) 2.134 0.770 ( 2.986 0.280 -3.064) 4.287 0.801 ( 0.141 1.361 -1.171) 1.801 0.854 ( 2.513 -0.988 1.126) 2.926 0.867 ( -2.273 -0.506 -0.249) 2.342 0.907 ( 0.095 0.822 -0.122) 0.836 0.926 ( -2.175 0.956 0.233) 2.387 0.979 ( -3.965 -1.352 -0.421) 4.210 1.031 ( 2.209 0.383 1.728) 2.830 1.093 ( -3.447 0.927 -0.730) 3.644 1.151 ( -2.090 0.233 -3.454) 4.044 1.191 ( -6.307 0.267 2.081) 6.647 1.215 ( 0.628 0.376 2.431) 2.539 1.285 ( -2.073 -0.717 -1.437) 2.622 1.310 ( -0.801 -0.114 0.174) 0.828 1.333 ( 0.420 0.376 0.064) 0.567 1.380 ( 0.053 -0.055 0.158) 0.176 1.395 ( 2.134 -0.325 -0.021) 2.159 1.437 ( 2.420 -0.196 1.443) 2.824 1.484 ( -2.567 -1.529 -0.923) 3.128 1.530 ( 0.409 0.101 -0.790) 0.895 1.623 ( -0.944 -0.550 0.033) 1.093 1.636 ( 1.499 -0.229 0.956) 1.792 1.655 ( -0.050 -0.584 -0.966) 1.130 1.693 ( 0.807 -0.472 0.328) 0.991 1.715 ( 0.322 0.240 0.775) 0.873 1.723 ( 2.032 0.073 -1.775) 2.699 1.754 ( -1.271 -0.380 -1.565) 2.051 1.821 ( -0.777 -0.458 0.351) 0.968 1.841 ( 1.003 -0.392 1.021) 1.484 1.892 ( 3.002 0.169 -0.223) 3.015 1.906 ( 2.376 0.304 0.560) 2.460 2.060 ( -0.896 -0.136 0.207) 0.929 2.066 ( -0.897 0.108 -0.216) 0.929 3.172 ( -0.202 0.920 1.668) 1.916 3.237 ( 0.125 0.809 -2.821) 2.937 3.323 ( -3.142 -2.416 3.359) 5.195 3.355 ( -3.593 -0.979 0.300) 3.736 3.749 ( 1.336 -0.288 0.202) 1.382 3.753 ( 2.034 -0.016 -0.258) 2.050 3.774 ( 3.297 -0.891 -1.641) 3.789 3.824 ( 4.117 -1.469 1.569) 4.644 3.912 ( -0.402 0.086 -0.343) 0.535 3.915 ( -0.792 0.042 0.114) 0.802 3.957 ( 0.316 -0.304 0.950) 1.047 3.981 ( 1.380 -0.699 -1.582) 2.213 4.099 ( 0.124 -0.495 0.129) 0.527 4.108 ( 1.142 -0.746 -0.067) 1.365 4.262 ( -1.268 -1.461 0.558) 2.014 4.313 ( -0.039 -3.239 0.062) 3.240 5.007 ( 0.111 1.128 -0.321) 1.178 5.034 ( 0.799 1.196 0.404) 1.494 5.059 ( -1.546 3.115 -0.705) 3.548 5.112 ( 0.142 3.953 -1.501) 4.230 5.376 ( -0.993 0.434 0.125) 1.091 5.415 ( -1.116 -0.359 -0.332) 1.218 5.488 ( 1.787 0.314 0.926) 2.037 5.523 ( 3.367 0.642 0.781) 3.516 5.782 ( -0.866 0.296 1.056) 1.398 5.798 ( -1.464 -0.002 -1.220) 1.906 5.917 ( -2.230 -1.940 -2.395) 3.804 5.927 ( -1.212 -3.183 2.109) 4.006 ======================= Grid point 57 (25/40) ======================= q-point: ( 0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.369 ( 4.474 0.401 -0.009) 4.492 0.429 ( 1.625 1.044 -1.375) 2.371 0.459 ( 3.077 3.045 3.521) 5.580 0.502 ( 4.504 2.794 -0.321) 5.310 0.579 ( -1.933 0.186 -0.728) 2.074 0.603 ( 2.412 0.204 -1.916) 3.087 0.665 ( -0.971 -0.948 0.879) 1.617 0.671 ( 2.451 0.673 0.696) 2.636 0.690 ( 1.944 -0.414 0.563) 2.066 0.741 ( -1.538 0.718 -2.189) 2.770 0.769 ( 2.161 1.165 1.259) 2.759 0.785 ( 2.724 0.295 -0.538) 2.792 0.842 ( -1.290 -0.092 1.363) 1.879 0.862 ( 0.240 1.574 -0.609) 1.704 0.872 ( 1.848 -0.073 -0.290) 1.872 0.906 ( 2.038 0.269 1.227) 2.393 0.925 ( 0.887 0.056 0.549) 1.045 0.949 ( 0.587 0.947 -0.421) 1.191 1.038 ( -0.110 0.192 -1.724) 1.738 1.054 ( -4.508 0.198 -0.006) 4.512 1.084 ( 0.717 -0.762 2.876) 3.060 1.123 ( -0.763 -0.991 -3.303) 3.531 1.202 ( -1.909 1.717 1.685) 3.071 1.249 ( -0.786 -0.225 -2.361) 2.498 1.299 ( 0.190 -0.482 -1.416) 1.508 1.361 ( 1.352 -0.219 0.762) 1.567 1.375 ( -1.729 -1.220 -0.784) 2.256 1.409 ( -0.480 0.337 1.151) 1.292 1.447 ( -2.008 0.632 0.716) 2.223 1.481 ( 0.591 0.366 2.373) 2.473 1.487 ( -1.508 0.165 -1.387) 2.056 1.591 ( -0.481 -0.945 0.619) 1.228 1.642 ( -0.312 -0.537 0.137) 0.636 1.685 ( 0.913 -0.356 0.686) 1.196 1.687 ( 0.924 -0.152 -0.106) 0.942 1.728 ( -0.945 -0.209 -2.419) 2.606 1.763 ( 1.874 -0.421 0.704) 2.045 1.773 ( 1.431 -0.414 0.228) 1.507 1.816 ( 1.377 0.427 -0.733) 1.617 1.869 ( -0.142 0.058 0.125) 0.198 1.934 ( 2.322 -0.135 0.356) 2.353 1.955 ( 2.507 -0.546 -0.048) 2.566 2.026 ( -1.785 -0.048 -0.470) 1.846 2.051 ( -1.372 0.046 0.236) 1.393 3.173 ( 0.126 0.666 1.609) 1.746 3.234 ( -0.126 0.385 -2.396) 2.430 3.282 ( -1.280 -0.953 2.076) 2.619 3.307 ( -1.432 -0.344 -0.214) 1.488 3.784 ( 1.996 -0.158 0.018) 2.002 3.798 ( 2.390 0.161 0.512) 2.449 3.821 ( 1.752 -0.398 -1.311) 2.224 3.863 ( 0.003 -0.695 0.754) 1.025 3.893 ( -1.196 0.128 -0.154) 1.213 3.906 ( -0.365 0.092 -0.619) 0.725 3.968 ( 0.306 -0.599 2.407) 2.499 3.996 ( 0.535 -0.715 -1.768) 1.981 4.101 ( 0.067 -0.228 0.717) 0.755 4.145 ( 1.875 -1.329 0.351) 2.325 4.227 ( -1.457 -0.885 -1.519) 2.284 4.295 ( -1.752 -2.579 0.400) 3.143 5.008 ( -0.203 1.841 0.710) 1.983 5.030 ( -0.259 1.917 -0.595) 2.023 5.056 ( 0.342 0.867 0.801) 1.229 5.111 ( -0.215 2.321 -1.465) 2.753 5.366 ( -0.218 -1.010 0.231) 1.059 5.400 ( -0.284 -0.519 -1.732) 1.830 5.523 ( 1.634 0.322 1.780) 2.438 5.574 ( 1.296 0.392 1.199) 1.808 5.762 ( -0.992 0.223 0.250) 1.047 5.770 ( -0.867 0.225 -0.863) 1.244 5.883 ( -0.946 -1.902 -1.252) 2.466 5.895 ( -1.594 -1.587 0.511) 2.306 ======================= Grid point 58 (26/40) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.431 ( -1.390 0.598 0.537) 1.606 0.455 ( 0.270 -0.694 -1.708) 1.863 0.493 ( 1.778 1.841 1.104) 2.787 0.522 ( -0.815 2.005 -0.960) 2.368 0.584 ( 1.830 1.408 0.397) 2.343 0.615 ( -3.151 0.007 0.148) 3.155 0.621 ( -2.386 2.125 1.883) 3.708 0.683 ( 2.264 -0.421 1.305) 2.646 0.722 ( 0.381 -0.267 -3.217) 3.251 0.738 ( 1.567 -0.159 -3.297) 3.653 0.776 ( 1.367 2.656 1.688) 3.431 0.813 ( -0.864 3.338 -0.914) 3.567 0.824 ( -0.088 0.111 2.246) 2.251 0.878 ( -3.545 -0.530 0.984) 3.717 0.896 ( 1.806 -0.741 -0.280) 1.972 0.926 ( 1.844 -0.547 -0.381) 1.961 0.952 ( 0.796 -0.788 1.393) 1.787 0.973 ( 1.155 -0.501 1.107) 1.676 1.002 ( -2.146 0.892 -0.113) 2.327 1.039 ( -0.585 -0.692 -0.865) 1.253 1.086 ( 0.747 -0.863 -0.358) 1.196 1.108 ( -1.689 0.475 -0.765) 1.914 1.200 ( 1.142 0.544 0.948) 1.581 1.243 ( -0.580 0.001 -2.984) 3.040 1.309 ( 0.829 -0.700 -0.298) 1.125 1.329 ( -1.792 -0.670 -1.601) 2.494 1.369 ( 0.063 1.244 0.654) 1.407 1.382 ( -0.488 0.771 -0.142) 0.924 1.429 ( 0.473 -0.324 2.354) 2.423 1.457 ( 0.642 1.112 -0.348) 1.331 1.540 ( 2.494 -0.231 1.827) 3.100 1.575 ( -1.538 -0.853 -1.023) 2.035 1.645 ( -0.113 -0.925 1.893) 2.110 1.684 ( 0.183 -0.247 0.587) 0.662 1.708 ( 0.032 -0.899 -2.188) 2.365 1.716 ( 0.095 0.088 -1.396) 1.402 1.768 ( -0.153 0.370 1.975) 2.015 1.810 ( 1.731 0.176 -0.322) 1.770 1.822 ( -3.442 -0.041 0.103) 3.444 1.853 ( 1.484 -0.160 -1.399) 2.046 1.982 ( -0.549 -0.509 0.670) 1.004 1.992 ( -0.218 -0.790 -0.122) 0.828 1.999 ( 1.502 0.276 0.546) 1.622 2.015 ( -0.912 0.074 -0.735) 1.173 3.179 ( 0.235 0.383 1.777) 1.833 3.227 ( -0.268 0.396 -2.352) 2.400 3.271 ( -0.120 -0.596 1.527) 1.643 3.294 ( 0.088 -0.421 -0.264) 0.504 3.818 ( 0.433 0.081 -0.042) 0.443 3.819 ( -0.606 0.142 -0.117) 0.633 3.846 ( -0.468 -0.186 0.395) 0.640 3.850 ( 0.552 -0.090 0.218) 0.601 3.884 ( 0.508 0.030 -0.045) 0.511 3.893 ( -0.691 0.037 -0.912) 1.145 3.969 ( -0.272 -0.684 1.877) 2.016 4.010 ( 1.184 -0.851 -1.672) 2.219 4.109 ( 0.781 -0.051 1.679) 1.852 4.143 ( -1.188 -0.354 -1.181) 1.713 4.242 ( 2.275 -1.661 0.265) 2.829 4.251 ( -2.600 -2.266 -0.454) 3.479 5.010 ( 0.331 1.498 0.851) 1.754 5.027 ( -0.066 1.912 -0.600) 2.005 5.057 ( -0.526 1.471 1.861) 2.430 5.106 ( 0.120 1.343 -2.153) 2.540 5.365 ( 0.037 -1.541 0.580) 1.647 5.398 ( 0.284 -0.526 -2.461) 2.532 5.553 ( 0.969 0.004 2.374) 2.565 5.578 ( -0.404 0.605 -0.087) 0.733 5.750 ( -0.499 0.078 0.420) 0.657 5.765 ( 0.519 0.218 -0.825) 0.999 5.856 ( -1.627 -1.469 1.244) 2.520 5.891 ( 0.961 -1.449 -1.475) 2.280 ======================= Grid point 59 (27/40) ======================= q-point: (-0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.330 ( -6.439 1.663 1.202) 6.758 0.422 ( -3.127 0.516 -1.457) 3.488 0.494 ( -4.776 2.758 6.736) 8.706 0.512 ( -1.528 1.708 -1.415) 2.694 0.557 ( 1.656 1.276 -0.591) 2.172 0.573 ( -1.247 0.196 -1.926) 2.303 0.653 ( 2.069 1.359 0.694) 2.571 0.686 ( -5.306 0.989 -0.083) 5.398 0.699 ( -3.037 -0.157 -0.232) 3.050 0.746 ( -0.374 -0.159 -0.857) 0.948 0.784 ( 0.639 0.853 -3.154) 3.330 0.814 ( -0.546 1.066 -0.352) 1.249 0.832 ( 1.414 1.735 1.035) 2.466 0.845 ( -0.435 -1.079 0.952) 1.503 0.890 ( -3.081 -1.213 -0.689) 3.382 0.920 ( -2.311 -0.733 0.451) 2.466 0.938 ( 1.983 1.303 0.284) 2.390 0.978 ( 1.083 -1.327 -0.692) 1.848 0.991 ( -0.244 1.191 1.095) 1.636 1.030 ( -1.132 0.882 0.633) 1.569 1.078 ( 1.397 -0.236 -1.314) 1.932 1.148 ( 4.183 0.128 1.489) 4.442 1.184 ( -0.960 -0.788 -0.770) 1.462 1.242 ( 0.489 1.258 -1.067) 1.721 1.298 ( -0.850 0.232 -1.127) 1.430 1.345 ( 2.523 -1.025 1.011) 2.905 1.373 ( -0.820 -0.264 -0.373) 0.939 1.406 ( 1.281 0.750 1.035) 1.809 1.451 ( 1.376 -1.180 1.228) 2.190 1.483 ( 0.383 -0.128 -0.246) 0.473 1.540 ( 0.011 0.140 -2.345) 2.349 1.584 ( 2.001 -0.845 0.819) 2.322 1.640 ( -0.270 -0.828 1.059) 1.372 1.686 ( -1.569 0.003 -0.795) 1.759 1.694 ( 0.442 0.375 -0.030) 0.580 1.721 ( 0.187 -0.470 -1.497) 1.580 1.748 ( -3.408 -0.489 1.314) 3.685 1.768 ( -0.916 0.061 0.343) 0.980 1.826 ( -0.094 0.004 -1.090) 1.094 1.866 ( -0.591 0.125 0.407) 0.728 1.940 ( -2.016 -0.547 -0.010) 2.089 1.950 ( -2.204 -0.165 0.186) 2.218 2.022 ( 0.732 0.083 -0.291) 0.791 2.050 ( 2.072 -0.010 0.242) 2.086 3.184 ( 0.009 0.323 1.935) 1.962 3.222 ( 0.108 0.756 -2.578) 2.689 3.279 ( 0.723 -0.489 2.030) 2.210 3.309 ( 1.521 -0.706 -0.160) 1.684 3.784 ( -1.957 -0.119 -0.015) 1.961 3.792 ( -2.651 0.100 0.632) 2.727 3.821 ( -1.994 -0.285 -0.869) 2.193 3.870 ( 0.502 -0.818 0.245) 0.990 3.894 ( 1.039 0.107 -0.237) 1.072 3.897 ( 0.606 0.353 0.018) 0.702 3.965 ( -0.327 -0.564 1.220) 1.384 4.029 ( 0.596 -1.081 -2.720) 2.986 4.115 ( -0.493 -0.827 -0.100) 0.968 4.145 ( 0.417 -1.510 1.096) 1.912 4.192 ( -2.140 -0.834 0.059) 2.297 4.289 ( 1.997 -1.626 0.689) 2.666 5.016 ( 0.155 1.328 0.448) 1.410 5.025 ( -0.378 1.823 -0.623) 1.963 5.046 ( -0.188 2.148 1.308) 2.522 5.116 ( 0.957 1.592 -1.487) 2.380 5.369 ( 0.349 -1.204 0.029) 1.254 5.407 ( 0.818 -0.462 -1.967) 2.179 5.541 ( -1.772 0.280 0.118) 1.798 5.593 ( 1.078 -0.515 0.876) 1.481 5.741 ( -0.359 0.015 0.190) 0.407 5.783 ( 1.225 0.470 -0.728) 1.500 5.829 ( -1.109 -1.058 1.961) 2.489 5.919 ( 1.901 -1.559 -0.797) 2.584 ======================= Grid point 60 (28/40) ======================= q-point: (-0.17 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.232 ( -2.691 5.288 4.151) 7.241 0.334 ( -5.137 2.659 2.865) 6.455 0.425 ( -3.780 1.526 0.361) 4.092 0.479 ( -2.074 1.225 2.461) 3.444 0.514 ( -4.607 4.837 1.593) 6.867 0.519 ( -5.076 2.115 -0.872) 5.567 0.553 ( -7.707 2.477 -0.406) 8.105 0.619 ( 1.935 -1.510 0.964) 2.637 0.694 ( 0.450 1.074 -0.634) 1.325 0.748 ( -1.804 0.029 0.985) 2.056 0.758 ( -2.042 -0.886 -5.620) 6.044 0.787 ( -1.782 -0.356 -1.054) 2.101 0.818 ( -0.561 -0.499 -1.793) 1.944 0.846 ( -0.996 -1.437 0.106) 1.752 0.881 ( 1.006 -0.921 1.088) 1.745 0.908 ( -0.082 0.368 -0.547) 0.665 0.938 ( 0.961 1.268 -1.700) 2.329 0.988 ( 2.052 -0.754 -0.988) 2.399 1.048 ( 1.475 0.780 4.826) 5.106 1.059 ( 2.440 1.309 -1.024) 2.953 1.094 ( 1.668 1.028 -0.871) 2.145 1.215 ( 3.084 -1.002 1.826) 3.722 1.238 ( 4.618 0.494 0.224) 4.650 1.260 ( 1.982 1.266 -0.609) 2.430 1.301 ( 0.915 -0.187 0.138) 0.944 1.343 ( -1.504 -0.839 -0.525) 1.800 1.371 ( -1.967 -0.128 0.089) 1.973 1.406 ( -1.231 0.530 0.185) 1.353 1.449 ( 1.773 -2.349 1.000) 3.108 1.485 ( -1.199 -0.892 -1.149) 1.886 1.553 ( -1.071 -0.289 -2.174) 2.441 1.621 ( 0.193 -1.060 0.332) 1.128 1.636 ( 0.335 -0.454 1.143) 1.275 1.652 ( -0.842 0.124 -0.713) 1.110 1.685 ( -2.639 -0.860 0.591) 2.838 1.705 ( -1.378 0.157 -0.785) 1.594 1.725 ( 3.053 0.604 0.823) 3.219 1.753 ( 0.293 0.299 -2.243) 2.282 1.815 ( -0.975 -0.232 0.702) 1.224 1.839 ( -0.975 -0.033 0.961) 1.369 1.896 ( -2.941 -0.631 -0.221) 3.016 1.922 ( -1.520 -0.230 -0.498) 1.616 2.036 ( 0.853 0.464 0.918) 1.336 2.081 ( 1.015 -0.130 -0.420) 1.107 3.183 ( -0.312 0.575 1.954) 2.061 3.227 ( 0.615 1.297 -3.205) 3.512 3.312 ( 2.712 -1.539 3.774) 4.896 3.356 ( 3.156 -1.334 0.615) 3.481 3.739 ( -2.239 0.116 0.221) 2.252 3.751 ( -1.322 -0.295 0.012) 1.355 3.774 ( -2.245 -0.319 -0.711) 2.376 3.854 ( -3.184 -2.906 -0.759) 4.377 3.908 ( 0.514 0.142 0.023) 0.534 3.918 ( 0.949 0.063 -0.143) 0.962 3.957 ( -0.499 -0.266 0.723) 0.917 3.999 ( -3.825 -2.029 -3.227) 5.400 4.099 ( -0.983 -0.985 0.109) 1.396 4.110 ( -0.904 -0.674 -0.141) 1.137 4.215 ( 2.070 -0.466 4.014) 4.540 4.315 ( 0.473 -1.553 0.110) 1.628 5.005 ( -0.384 1.248 -0.253) 1.330 5.036 ( 0.834 2.319 0.176) 2.471 5.042 ( -0.326 1.652 0.355) 1.721 5.136 ( 1.021 3.158 -2.548) 4.184 5.385 ( 1.439 -0.459 -0.515) 1.596 5.426 ( 1.291 0.125 -1.122) 1.715 5.499 ( -2.382 0.020 -0.058) 2.383 5.569 ( -4.301 -0.645 -3.347) 5.488 5.760 ( 2.381 -0.185 2.475) 3.439 5.807 ( 1.078 0.552 -0.977) 1.556 5.830 ( 1.444 -1.270 4.621) 5.005 5.954 ( 1.407 -1.765 -0.556) 2.325 ======================= Grid point 61 (29/40) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.350 ( 1.596 5.890 3.401) 6.986 0.369 ( -1.091 5.165 3.123) 6.134 0.444 ( 1.186 4.641 -1.369) 4.982 0.477 ( -2.964 3.418 -3.587) 5.774 0.518 ( 1.383 3.589 0.588) 3.890 0.543 ( 0.069 1.224 -1.753) 2.139 0.586 ( -0.139 5.740 7.402) 9.368 0.631 ( 0.405 -2.384 0.987) 2.612 0.657 ( -0.519 -1.295 -0.632) 1.531 0.689 ( 0.849 -1.071 0.798) 1.583 0.714 ( -1.294 0.674 -1.800) 2.317 0.745 ( -1.198 -0.845 -2.813) 3.173 0.792 ( 1.385 -1.675 1.568) 2.680 0.841 ( -0.814 -0.608 -3.658) 3.797 0.883 ( -0.359 -0.038 -0.413) 0.548 0.900 ( 1.342 -0.541 -0.972) 1.743 0.995 ( -1.179 0.813 0.218) 1.449 1.004 ( 1.498 1.348 -0.267) 2.032 1.042 ( -2.648 -0.468 0.775) 2.799 1.074 ( 0.968 -1.176 -2.026) 2.535 1.186 ( 1.556 0.801 2.175) 2.791 1.223 ( 0.840 -0.286 -0.934) 1.288 1.279 ( -1.530 -0.637 1.309) 2.112 1.292 ( -1.442 1.562 1.635) 2.682 1.317 ( -0.102 -0.500 -0.527) 0.734 1.351 ( 1.605 0.237 1.126) 1.975 1.360 ( 0.594 -0.165 -0.985) 1.162 1.380 ( -0.223 -0.357 -0.556) 0.697 1.427 ( -0.013 -0.284 0.812) 0.861 1.456 ( -0.878 -0.545 -0.943) 1.399 1.523 ( 1.903 -0.923 0.529) 2.181 1.560 ( -1.978 -1.307 -2.069) 3.147 1.628 ( 1.042 -0.239 1.097) 1.531 1.642 ( -0.016 -0.051 0.791) 0.793 1.671 ( 1.409 -0.978 -0.272) 1.737 1.690 ( -1.104 -0.696 -1.473) 1.968 1.775 ( -0.667 0.666 -0.362) 1.010 1.782 ( -0.631 0.851 -0.741) 1.293 1.806 ( 0.630 -0.342 0.559) 0.909 1.825 ( -0.582 -0.498 -0.612) 0.981 1.863 ( 2.643 0.360 0.750) 2.771 1.871 ( -2.022 -0.085 -0.259) 2.040 2.061 ( 0.351 0.417 1.061) 1.193 2.083 ( -0.273 -0.260 -0.805) 0.889 3.196 ( -0.202 1.118 2.075) 2.365 3.258 ( 0.180 0.627 -3.263) 3.328 3.297 ( -0.115 -2.158 3.912) 4.469 3.359 ( 0.064 -2.494 -1.053) 2.708 3.720 ( -1.159 -0.113 0.340) 1.213 3.728 ( 0.886 -0.130 -0.323) 0.952 3.735 ( 0.103 -0.368 0.214) 0.438 3.740 ( -0.002 -0.511 -0.181) 0.542 3.917 ( 0.232 -0.017 0.156) 0.280 3.921 ( -0.270 -0.087 -0.147) 0.320 3.954 ( 0.081 0.039 0.128) 0.157 3.956 ( 0.036 -0.032 -0.097) 0.108 4.091 ( -0.087 -0.231 0.087) 0.262 4.095 ( -0.010 -0.062 -0.277) 0.284 4.239 ( 0.555 -0.126 2.329) 2.397 4.278 ( -0.234 -1.669 -1.099) 2.013 5.039 ( 0.331 2.056 0.431) 2.127 5.053 ( -0.548 1.930 -0.846) 2.178 5.107 ( 0.805 1.174 1.886) 2.363 5.165 ( -0.330 -0.642 -3.350) 3.427 5.445 ( -1.694 0.187 0.082) 1.706 5.448 ( 2.346 0.975 -0.113) 2.544 5.458 ( -1.454 1.118 0.988) 2.083 5.496 ( -0.669 0.879 -2.491) 2.725 5.786 ( 0.744 -0.198 1.720) 1.884 5.814 ( -0.097 -0.718 0.817) 1.092 5.851 ( 1.452 -0.973 2.514) 3.062 5.919 ( -0.921 -2.150 -2.209) 3.217 ======================= Grid point 62 (30/40) ======================= q-point: ( 0.17 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.383 ( 1.313 5.698 2.216) 6.253 0.409 ( 3.311 2.924 -0.521) 4.448 0.450 ( 2.425 0.749 0.375) 2.566 0.489 ( 1.172 4.252 0.578) 4.448 0.560 ( 2.462 2.854 -0.813) 3.856 0.596 ( 3.664 0.759 1.433) 4.007 0.624 ( 3.979 2.616 3.413) 5.859 0.632 ( 0.497 -0.174 -0.142) 0.545 0.661 ( -0.019 -0.996 0.423) 1.082 0.700 ( 1.363 0.115 -0.382) 1.420 0.755 ( 3.615 -0.313 0.559) 3.671 0.771 ( 3.038 -0.081 -1.525) 3.400 0.822 ( -0.442 0.802 -4.691) 4.780 0.832 ( 2.822 -0.986 1.000) 3.152 0.862 ( -0.570 -0.147 -0.293) 0.657 0.916 ( 0.218 -0.415 -0.993) 1.098 0.952 ( -2.420 1.865 -0.194) 3.062 0.978 ( -3.014 1.118 0.332) 3.232 1.031 ( 0.997 -0.296 0.919) 1.388 1.083 ( -1.105 -1.472 -0.351) 1.873 1.169 ( -3.230 1.204 -1.715) 3.850 1.197 ( -5.967 0.017 0.970) 6.045 1.225 ( -0.363 0.659 1.363) 1.557 1.272 ( -0.433 -0.727 0.370) 0.923 1.300 ( -0.827 -0.481 -0.242) 0.986 1.339 ( -0.646 0.082 -0.195) 0.680 1.368 ( 0.202 -1.232 0.487) 1.341 1.391 ( 0.758 -0.170 -0.372) 0.861 1.435 ( 1.039 0.015 0.476) 1.142 1.460 ( -0.721 -0.873 0.247) 1.158 1.535 ( 1.021 0.393 -0.751) 1.327 1.609 ( 2.884 -0.984 0.058) 3.048 1.632 ( -0.813 -0.189 0.328) 0.897 1.646 ( -0.641 -0.237 -0.616) 0.920 1.679 ( 1.288 -0.902 -0.394) 1.621 1.707 ( 1.772 -0.996 0.613) 2.123 1.734 ( -1.068 0.841 -0.402) 1.417 1.749 ( -1.371 -0.094 -1.542) 2.066 1.819 ( 0.194 0.186 0.026) 0.270 1.831 ( 1.285 -0.471 0.807) 1.589 1.895 ( 2.671 0.146 -0.777) 2.786 1.909 ( 1.752 -0.001 0.522) 1.828 2.059 ( -0.951 0.011 0.313) 1.001 2.068 ( -0.814 0.049 -0.198) 0.839 3.193 ( -0.338 1.171 1.911) 2.267 3.249 ( -0.512 0.193 -2.493) 2.552 3.284 ( -1.232 -1.293 2.792) 3.314 3.330 ( -2.093 -1.473 -0.824) 2.689 3.743 ( 1.556 -0.330 -0.075) 1.592 3.751 ( 2.318 -0.164 -0.238) 2.335 3.763 ( 2.761 -0.214 -0.268) 2.782 3.793 ( 3.750 -1.555 0.504) 4.091 3.914 ( -0.296 0.061 -0.053) 0.306 3.916 ( -0.498 0.062 0.050) 0.505 3.953 ( -0.083 -0.062 0.454) 0.466 3.969 ( 0.917 -0.562 -0.746) 1.309 4.092 ( 0.163 -0.174 0.041) 0.242 4.096 ( 0.476 -0.423 0.010) 0.637 4.240 ( -0.831 -0.751 1.271) 1.695 4.269 ( -0.644 -1.714 -0.694) 1.958 5.037 ( 0.048 1.888 -0.043) 1.889 5.064 ( 0.750 1.865 0.331) 2.037 5.103 ( -0.995 1.333 -0.197) 1.675 5.156 ( -0.412 0.471 -1.388) 1.522 5.389 ( -2.224 0.729 -0.329) 2.363 5.409 ( -2.229 -0.086 0.915) 2.411 5.500 ( 1.949 0.969 -0.205) 2.186 5.534 ( 2.820 0.440 0.198) 2.861 5.788 ( -0.551 0.305 1.347) 1.487 5.800 ( -1.151 0.297 -0.970) 1.534 5.861 ( -0.996 -2.654 1.845) 3.383 5.886 ( -1.493 -1.933 -1.819) 3.045 ======================= Grid point 63 (31/40) ======================= q-point: ( 0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.420 ( 2.770 4.264 -0.199) 5.089 0.455 ( 1.365 1.696 -1.177) 2.475 0.525 ( 2.779 1.691 -0.144) 3.256 0.531 ( 3.570 2.253 3.673) 5.596 0.598 ( -1.198 1.101 -0.170) 1.636 0.619 ( 3.416 1.025 1.351) 3.813 0.641 ( -0.220 -0.773 1.634) 1.821 0.680 ( 1.835 0.166 0.960) 2.078 0.688 ( -0.436 0.451 -0.963) 1.149 0.748 ( -1.185 0.085 -1.815) 2.169 0.789 ( 3.917 1.023 0.285) 4.058 0.806 ( 1.786 1.481 -0.964) 2.513 0.833 ( 2.903 -1.214 -1.588) 3.525 0.873 ( -1.330 1.677 0.792) 2.282 0.904 ( 1.940 -0.136 0.602) 2.036 0.905 ( -0.929 1.116 -0.630) 1.583 0.931 ( 0.431 0.493 0.525) 0.839 0.961 ( 1.118 0.440 -0.954) 1.534 1.028 ( -0.639 -1.782 -0.389) 1.933 1.050 ( -0.959 -0.125 -0.875) 1.304 1.076 ( -4.529 -0.064 2.098) 4.991 1.113 ( -1.777 -0.078 -1.420) 2.276 1.238 ( -0.390 1.829 2.199) 2.887 1.246 ( -0.692 0.149 -2.130) 2.245 1.287 ( 0.409 -0.683 -0.766) 1.105 1.341 ( -0.868 -1.821 -0.786) 2.165 1.363 ( 0.496 -0.068 0.314) 0.591 1.405 ( -0.017 -0.759 1.459) 1.644 1.454 ( -0.161 -0.318 0.472) 0.592 1.468 ( 2.552 -0.360 -0.443) 2.615 1.516 ( -2.730 1.990 0.076) 3.379 1.581 ( -1.992 0.148 -0.049) 1.998 1.636 ( -0.172 -0.224 0.594) 0.658 1.667 ( 1.730 -1.615 -0.275) 2.383 1.683 ( -0.255 -0.145 0.543) 0.617 1.721 ( -0.738 -0.669 -2.370) 2.571 1.754 ( 1.918 -0.444 0.659) 2.076 1.764 ( 2.398 -0.512 0.118) 2.455 1.828 ( 0.882 0.779 -0.418) 1.249 1.866 ( 0.229 -0.403 0.306) 0.555 1.930 ( 1.778 -0.273 0.003) 1.799 1.943 ( 2.147 -0.653 0.002) 2.244 2.028 ( -1.824 0.352 -0.160) 1.865 2.051 ( -1.263 -0.027 0.148) 1.271 3.189 ( -0.201 0.946 1.725) 1.978 3.238 ( -0.376 -0.177 -1.708) 1.757 3.266 ( -0.706 -0.525 1.307) 1.575 3.295 ( -1.239 -0.853 -0.541) 1.599 3.782 ( 2.288 -0.056 -0.040) 2.289 3.801 ( 2.569 0.033 0.292) 2.586 3.816 ( 2.234 -0.068 -0.751) 2.357 3.845 ( 1.065 -1.108 0.457) 1.603 3.898 ( -1.195 0.404 -0.045) 1.262 3.908 ( -0.469 0.079 -0.210) 0.520 3.954 ( 0.036 -0.603 1.495) 1.612 3.980 ( 0.398 -0.904 -1.383) 1.699 4.098 ( 0.466 -0.039 0.430) 0.635 4.121 ( 1.769 -1.062 0.018) 2.063 4.210 ( -1.785 -0.770 -0.552) 2.021 4.247 ( -1.681 -2.303 0.228) 2.860 5.044 ( 0.356 2.016 0.772) 2.187 5.066 ( -0.353 1.630 0.139) 1.674 5.088 ( -0.261 2.045 -0.450) 2.110 5.144 ( -0.645 0.760 -0.819) 1.290 5.356 ( -1.224 -0.018 0.933) 1.539 5.384 ( -0.497 -0.966 -0.872) 1.393 5.533 ( 1.445 0.706 0.782) 1.788 5.577 ( 1.256 -0.139 0.109) 1.268 5.772 ( -1.246 0.837 0.289) 1.529 5.775 ( -0.659 0.326 -0.640) 0.974 5.839 ( -0.800 -2.408 0.289) 2.553 5.861 ( -1.067 -1.973 -0.599) 2.322 ======================= Grid point 64 (32/40) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.454 ( -1.864 2.025 0.287) 2.767 0.475 ( 1.668 2.614 -1.246) 3.342 0.549 ( -0.931 3.382 2.280) 4.184 0.563 ( 0.361 2.058 0.997) 2.316 0.598 ( 0.102 0.374 0.920) 0.998 0.630 ( -0.407 1.262 -1.185) 1.778 0.648 ( 0.078 0.031 0.847) 0.851 0.688 ( 0.767 1.479 0.646) 1.787 0.715 ( 0.406 -1.238 -0.294) 1.336 0.736 ( 1.212 0.304 -1.898) 2.272 0.812 ( -1.446 0.885 1.490) 2.257 0.838 ( 0.561 1.807 1.051) 2.164 0.860 ( -0.072 -0.087 1.209) 1.215 0.871 ( -0.670 1.060 -1.420) 1.895 0.886 ( -0.192 -0.332 -2.345) 2.376 0.909 ( 1.306 -1.150 -1.621) 2.378 0.943 ( 1.093 0.060 0.492) 1.200 0.958 ( -0.127 -0.955 0.023) 0.964 1.016 ( -2.132 0.610 0.161) 2.223 1.033 ( -0.021 0.074 -1.203) 1.206 1.063 ( 1.117 -1.579 2.201) 2.930 1.103 ( 0.219 -1.022 -0.585) 1.198 1.217 ( -0.575 1.296 0.709) 1.585 1.249 ( -0.709 0.604 -2.237) 2.423 1.301 ( 0.554 -0.225 -0.193) 0.629 1.317 ( -0.690 -0.600 -1.267) 1.562 1.384 ( 1.286 -0.134 1.312) 1.842 1.391 ( -1.135 0.221 0.523) 1.269 1.434 ( -0.980 1.151 2.038) 2.537 1.483 ( 0.942 1.457 -2.117) 2.737 1.536 ( 2.786 -0.276 0.853) 2.926 1.549 ( -1.907 -1.598 0.222) 2.498 1.629 ( -0.526 -0.655 0.936) 1.258 1.675 ( 0.257 -1.355 -2.312) 2.692 1.685 ( 0.257 -0.734 0.988) 1.258 1.713 ( -0.173 -0.488 -1.520) 1.606 1.778 ( 0.164 0.694 1.730) 1.871 1.811 ( 1.169 -0.103 -0.737) 1.386 1.823 ( -2.470 0.134 0.936) 2.645 1.847 ( 1.171 -0.424 -1.030) 1.616 1.972 ( -0.625 -0.566 0.121) 0.852 1.974 ( 0.412 -0.935 -0.016) 1.022 2.006 ( 1.075 0.513 0.455) 1.275 2.018 ( -1.017 0.207 -0.453) 1.133 3.189 ( 0.011 0.660 1.777) 1.895 3.231 ( -0.128 -0.149 -1.513) 1.526 3.261 ( 0.033 -0.383 0.847) 0.930 3.283 ( 0.062 -0.742 -0.556) 0.929 3.821 ( 1.059 0.273 0.047) 1.095 3.823 ( -1.058 0.412 -0.148) 1.145 3.843 ( -0.810 -0.219 0.265) 0.880 3.847 ( 0.686 -0.118 -0.108) 0.704 3.886 ( 0.411 0.154 0.202) 0.483 3.894 ( -0.425 0.050 -0.488) 0.649 3.953 ( -0.193 -0.799 1.470) 1.684 3.989 ( 0.681 -1.367 -1.502) 2.142 4.110 ( 0.515 0.258 1.195) 1.327 4.135 ( -0.545 -0.436 -0.850) 1.100 4.204 ( 0.254 -2.132 0.067) 2.148 4.208 ( -0.634 -1.934 -0.166) 2.042 5.044 ( -0.120 2.022 1.003) 2.260 5.066 ( 0.175 2.065 -0.512) 2.135 5.089 ( 0.148 1.632 1.277) 2.077 5.131 ( -0.276 0.928 -1.846) 2.085 5.345 ( -0.075 -0.500 1.405) 1.493 5.380 ( 0.222 -1.150 -1.593) 1.977 5.557 ( 0.719 0.318 1.408) 1.613 5.583 ( -0.393 -0.099 -0.835) 0.929 5.754 ( -0.755 0.426 0.587) 1.047 5.773 ( 0.683 0.627 -0.850) 1.258 5.823 ( -1.145 -1.938 1.315) 2.607 5.856 ( 0.840 -2.078 -1.363) 2.623 ======================= Grid point 65 (33/40) ======================= q-point: (-0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.400 ( -2.947 5.012 0.550) 5.840 0.450 ( -3.119 2.697 -0.363) 4.139 0.524 ( -1.641 0.284 0.340) 1.700 0.557 ( -1.990 2.319 2.889) 4.205 0.579 ( -1.471 2.762 2.658) 4.106 0.613 ( -2.066 1.533 -1.748) 3.110 0.652 ( 0.275 -0.556 -0.073) 0.625 0.688 ( -0.424 -0.204 0.647) 0.800 0.716 ( -1.205 0.498 -1.844) 2.258 0.760 ( 0.586 1.173 -2.327) 2.671 0.789 ( -1.937 -1.780 0.847) 2.763 0.800 ( -0.756 -0.472 0.028) 0.891 0.820 ( -0.671 1.455 -0.695) 1.747 0.877 ( -4.914 0.102 0.332) 4.926 0.903 ( 0.579 0.045 -0.848) 1.028 0.910 ( -2.206 1.253 0.562) 2.599 0.947 ( -0.363 -1.358 -1.373) 1.964 0.961 ( 3.254 1.145 -0.830) 3.548 1.018 ( 2.096 1.553 1.069) 2.820 1.031 ( 0.703 -0.291 -0.370) 0.846 1.082 ( 1.049 0.279 0.849) 1.378 1.138 ( 2.936 -1.222 -1.812) 3.661 1.188 ( 0.325 1.270 2.116) 2.490 1.257 ( 0.698 0.450 -0.081) 0.835 1.299 ( -0.613 -0.428 -1.295) 1.495 1.322 ( 1.634 -1.344 0.350) 2.145 1.369 ( -1.251 -0.144 -0.026) 1.260 1.412 ( 0.593 -0.460 1.414) 1.601 1.433 ( -0.231 -0.464 0.967) 1.097 1.469 ( -1.922 -1.200 -0.372) 2.296 1.551 ( 1.169 0.953 -1.507) 2.132 1.576 ( 2.511 0.230 -0.003) 2.521 1.627 ( 0.002 -0.728 1.130) 1.344 1.674 ( -1.145 -1.248 -1.067) 2.001 1.697 ( 1.416 0.014 0.081) 1.418 1.709 ( 0.099 -0.718 -1.055) 1.280 1.742 ( -3.724 -0.022 0.641) 3.779 1.769 ( -1.238 -0.080 -0.072) 1.243 1.831 ( -0.388 0.611 -0.580) 0.927 1.866 ( -0.557 -0.158 0.263) 0.636 1.928 ( -1.911 -0.617 0.170) 2.015 1.945 ( -2.027 -0.536 -0.108) 2.099 2.026 ( 1.275 0.373 -0.085) 1.331 2.050 ( 1.749 -0.068 0.239) 1.766 3.192 ( 0.114 0.574 1.872) 1.961 3.232 ( 0.464 0.014 -1.577) 1.644 3.268 ( 0.605 -0.339 1.026) 1.238 3.295 ( 1.250 -0.724 -0.539) 1.542 3.784 ( -2.303 0.148 -0.272) 2.324 3.794 ( -2.716 0.169 0.585) 2.783 3.816 ( -2.141 -0.188 -0.510) 2.209 3.849 ( -0.863 -1.326 0.183) 1.593 3.898 ( 1.072 0.335 0.041) 1.124 3.905 ( 0.658 0.455 -0.142) 0.812 3.953 ( 0.001 -0.548 1.015) 1.154 3.996 ( -0.265 -2.092 -1.802) 2.774 4.104 ( -0.836 -0.269 0.219) 0.905 4.120 ( -1.491 -0.932 0.004) 1.758 4.188 ( 0.974 0.156 0.711) 1.216 4.249 ( 2.066 -2.270 0.055) 3.069 5.045 ( -0.114 1.743 0.731) 1.893 5.066 ( -0.056 2.143 -0.134) 2.148 5.086 ( -0.339 1.807 0.019) 1.839 5.142 ( 1.394 0.843 -0.843) 1.835 5.354 ( 0.892 -0.237 0.778) 1.207 5.392 ( 1.231 -0.869 -1.062) 1.843 5.548 ( -1.669 0.428 -0.258) 1.742 5.581 ( 0.075 -0.705 0.161) 0.727 5.744 ( -0.212 0.329 0.670) 0.776 5.796 ( 1.453 0.865 -0.635) 1.806 5.803 ( -0.729 -1.560 1.441) 2.245 5.883 ( 1.837 -2.082 -0.987) 2.947 ======================= Grid point 66 (34/40) ======================= q-point: (-0.17 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.350 ( -1.966 6.130 2.410) 6.874 0.403 ( -1.249 4.409 0.621) 4.625 0.468 ( -4.124 2.592 -0.963) 4.965 0.519 ( -1.035 2.197 1.873) 3.067 0.548 ( -1.280 1.710 -0.038) 2.136 0.585 ( -3.520 2.474 0.244) 4.310 0.612 ( -2.356 0.067 -0.260) 2.371 0.624 ( -3.625 4.588 3.312) 6.720 0.690 ( -0.775 -1.118 -0.573) 1.476 0.737 ( -1.812 -1.126 -1.815) 2.801 0.742 ( -4.994 -0.466 -0.379) 5.030 0.777 ( -1.006 -0.789 -1.402) 1.897 0.811 ( -1.729 -1.240 -0.840) 2.288 0.833 ( 0.398 0.617 0.481) 0.878 0.864 ( 0.947 -0.489 -1.295) 1.677 0.903 ( -0.814 -1.092 -0.910) 1.638 0.962 ( 2.267 1.358 -0.864) 2.780 0.991 ( 1.146 1.088 -0.836) 1.788 1.049 ( 0.466 -0.672 0.412) 0.916 1.080 ( 1.457 0.707 -0.355) 1.658 1.127 ( 3.188 2.147 1.165) 4.017 1.191 ( 2.791 -1.227 1.015) 3.213 1.249 ( 4.040 0.518 -0.449) 4.098 1.277 ( 1.837 0.205 0.880) 2.047 1.297 ( 0.589 -0.119 0.503) 0.783 1.326 ( -1.291 -1.004 -0.809) 1.824 1.369 ( 0.213 -0.104 0.199) 0.309 1.393 ( -0.742 -1.749 -0.226) 1.914 1.422 ( 0.334 0.075 1.202) 1.250 1.463 ( -0.426 -1.269 0.165) 1.348 1.545 ( -1.555 -0.318 -1.362) 2.092 1.612 ( -0.266 0.122 0.210) 0.360 1.621 ( -1.616 -1.691 0.369) 2.368 1.646 ( 0.512 -0.510 -0.430) 0.841 1.669 ( -3.149 -0.267 0.435) 3.190 1.707 ( -0.523 -0.127 0.059) 0.541 1.740 ( 2.718 0.855 -0.730) 2.941 1.761 ( 1.003 0.465 -1.961) 2.252 1.817 ( -0.664 0.503 0.143) 0.845 1.833 ( -1.146 -0.484 0.771) 1.464 1.887 ( -2.921 -0.261 -0.095) 2.935 1.915 ( -1.720 -0.557 -0.042) 1.809 2.047 ( 0.874 0.626 0.564) 1.213 2.077 ( 0.953 -0.341 -0.293) 1.054 3.196 ( 0.027 0.801 1.993) 2.148 3.247 ( 1.043 0.254 -2.348) 2.582 3.284 ( 0.776 -0.831 2.396) 2.652 3.330 ( 2.175 -1.347 -0.636) 2.636 3.741 ( -1.982 0.034 -0.037) 1.983 3.747 ( -1.640 -0.078 0.056) 1.643 3.768 ( -2.281 -0.310 -0.471) 2.350 3.799 ( -4.397 -2.491 0.109) 5.055 3.911 ( 0.352 0.185 0.118) 0.415 3.920 ( 0.550 0.102 -0.156) 0.581 3.953 ( -0.091 -0.139 0.474) 0.502 3.971 ( -1.421 -0.932 -0.897) 1.921 4.093 ( -0.167 -0.093 0.003) 0.191 4.098 ( -0.527 -0.401 -0.120) 0.673 4.218 ( 1.327 0.496 1.947) 2.408 4.277 ( 0.668 -2.092 -0.499) 2.252 5.036 ( -0.365 1.976 -0.015) 2.009 5.074 ( -0.909 1.921 -0.624) 2.215 5.080 ( 1.239 1.627 1.178) 2.360 5.166 ( 0.728 -0.092 -1.575) 1.738 5.386 ( 2.475 0.540 -0.055) 2.534 5.426 ( 2.104 -0.054 -0.201) 2.115 5.505 ( -2.539 0.615 -0.439) 2.649 5.557 ( -2.747 -0.572 -1.657) 3.258 5.758 ( 1.478 0.012 2.270) 2.709 5.802 ( 0.480 -1.452 3.012) 3.378 5.823 ( 1.292 1.039 -1.006) 1.939 5.916 ( 1.268 -2.145 -1.291) 2.806 ======================= Grid point 67 (35/40) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.441 ( 1.193 3.833 1.866) 4.427 0.463 ( -1.355 3.451 -0.143) 3.711 0.502 ( 1.319 0.970 1.020) 1.929 0.530 ( -2.736 1.701 1.481) 3.546 0.539 ( -0.794 -0.284 -1.620) 1.826 0.584 ( -0.722 -1.343 1.838) 2.389 0.589 ( 1.135 1.858 -3.390) 4.029 0.621 ( 0.484 -0.874 -1.451) 1.762 0.665 ( -1.074 0.938 3.348) 3.639 0.683 ( 0.208 -0.032 1.956) 1.967 0.726 ( -0.368 0.658 -1.516) 1.693 0.742 ( 0.679 -0.667 -0.862) 1.284 0.770 ( 1.156 0.918 2.546) 2.943 0.808 ( -0.525 -2.168 -0.061) 2.232 0.886 ( -0.015 0.107 -2.788) 2.790 0.892 ( 0.921 -0.352 -2.305) 2.507 1.014 ( -0.842 1.106 0.492) 1.475 1.022 ( 0.941 0.386 0.241) 1.045 1.034 ( -0.925 -0.128 -0.379) 1.008 1.051 ( -0.377 -1.367 -1.513) 2.073 1.198 ( 0.558 0.577 0.843) 1.164 1.210 ( 0.570 -0.782 -0.320) 1.019 1.285 ( -0.829 1.109 1.103) 1.770 1.306 ( -0.763 -0.734 0.699) 1.269 1.324 ( -1.147 1.510 -0.729) 2.031 1.348 ( -0.522 -0.885 0.412) 1.107 1.356 ( 2.044 0.092 -0.174) 2.053 1.366 ( 0.823 -0.912 0.993) 1.580 1.430 ( 0.178 0.557 0.976) 1.138 1.443 ( 0.034 -0.727 0.458) 0.860 1.519 ( 0.567 0.358 -1.047) 1.244 1.534 ( -0.600 -1.215 -1.815) 2.265 1.631 ( 1.050 0.488 1.222) 1.683 1.642 ( 0.517 -0.318 1.206) 1.350 1.658 ( 0.209 0.136 -0.646) 0.693 1.672 ( -1.141 -1.023 -1.141) 1.911 1.787 ( -2.031 0.573 -0.134) 2.114 1.795 ( 0.450 -0.111 -0.476) 0.664 1.804 ( -0.867 0.598 -0.166) 1.066 1.816 ( 0.648 -0.506 -0.836) 1.172 1.867 ( 1.629 0.136 0.263) 1.655 1.869 ( -0.513 -0.123 0.007) 0.528 2.069 ( 0.074 0.434 0.432) 0.617 2.077 ( -0.085 -0.414 -0.240) 0.486 3.217 ( -0.051 1.155 2.115) 2.411 3.242 ( 0.017 -1.449 1.542) 2.117 3.297 ( -0.101 1.093 -1.254) 1.667 3.322 ( -0.011 -1.589 -1.719) 2.341 3.721 ( -0.345 0.208 0.169) 0.437 3.726 ( 0.682 -0.169 -0.182) 0.726 3.730 ( 0.184 -0.164 0.010) 0.246 3.731 ( -0.456 -0.328 -0.093) 0.569 3.918 ( 0.051 0.052 0.083) 0.110 3.919 ( -0.107 -0.094 -0.038) 0.147 3.955 ( 0.054 0.084 0.062) 0.118 3.956 ( 0.008 -0.025 -0.025) 0.036 4.090 ( -0.015 0.119 0.117) 0.168 4.093 ( -0.073 -0.140 -0.135) 0.207 4.242 ( 0.137 0.385 0.640) 0.759 4.254 ( 0.009 -0.936 -0.358) 1.002 5.083 ( 0.315 2.422 0.107) 2.445 5.087 ( -0.577 1.582 -0.317) 1.714 5.111 ( 0.472 -0.485 0.828) 1.070 5.133 ( -0.042 -2.314 -1.035) 2.535 5.448 ( -0.459 0.099 0.018) 0.470 5.450 ( 0.105 -0.108 -0.160) 0.220 5.490 ( -0.173 1.458 0.181) 1.480 5.505 ( -0.287 -0.108 -1.174) 1.213 5.785 ( 0.954 0.194 2.406) 2.596 5.795 ( 0.704 -0.908 2.809) 3.035 5.857 ( -0.269 1.015 -1.280) 1.656 5.882 ( -0.746 -1.676 -2.230) 2.887 ======================= Grid point 68 (36/40) ======================= q-point: ( 0.17 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.463 ( 2.302 2.208 0.038) 3.190 0.469 ( 1.226 1.879 1.269) 2.578 0.471 ( -0.691 2.748 0.230) 2.843 0.513 ( -0.205 -1.630 0.786) 1.821 0.585 ( 2.057 -0.016 2.301) 3.086 0.591 ( 2.202 -1.516 1.284) 2.966 0.642 ( 1.935 2.569 1.503) 3.550 0.658 ( 1.525 1.120 -0.721) 2.025 0.689 ( 3.334 2.108 1.013) 4.073 0.710 ( 1.593 0.462 -2.913) 3.353 0.745 ( 3.594 -0.636 0.994) 3.783 0.756 ( 0.692 -1.484 -0.089) 1.640 0.822 ( 3.719 0.249 0.562) 3.769 0.831 ( 3.158 -0.323 -1.205) 3.395 0.869 ( -1.004 1.022 -2.621) 2.986 0.895 ( -0.242 -1.539 -2.489) 2.936 0.986 ( -1.994 1.644 0.409) 2.617 1.005 ( -1.258 0.771 1.168) 1.882 1.023 ( -1.098 0.108 -0.367) 1.162 1.052 ( -0.521 -1.789 0.505) 1.931 1.187 ( -2.940 0.635 -0.774) 3.106 1.193 ( -4.058 -0.180 -0.889) 4.158 1.238 ( -1.620 0.663 0.680) 1.878 1.253 ( -0.403 -1.022 1.667) 1.996 1.303 ( -1.232 0.595 -0.234) 1.388 1.323 ( -1.761 -1.493 -0.087) 2.311 1.362 ( 0.067 0.742 0.092) 0.751 1.380 ( 0.060 -0.911 0.168) 0.928 1.441 ( 0.485 0.486 0.280) 0.741 1.449 ( 0.160 -0.413 0.431) 0.618 1.549 ( 2.167 1.279 -0.930) 2.683 1.580 ( 3.125 -1.836 -0.515) 3.661 1.637 ( -0.749 0.618 -0.702) 1.198 1.646 ( -0.913 -0.052 -1.010) 1.363 1.667 ( 1.806 -0.012 0.815) 1.981 1.683 ( 1.658 -1.363 1.497) 2.618 1.747 ( -1.813 0.463 -0.495) 1.935 1.750 ( -1.736 0.081 -1.002) 2.006 1.823 ( 1.227 0.153 0.072) 1.239 1.825 ( 0.959 -0.177 0.353) 1.037 1.898 ( 2.064 0.284 -0.546) 2.154 1.905 ( 1.588 -0.386 -0.020) 1.634 2.061 ( -0.862 0.247 0.237) 0.928 2.066 ( -0.784 -0.204 -0.013) 0.810 3.214 ( -0.439 1.114 1.837) 2.193 3.236 ( -0.602 -1.187 1.042) 1.691 3.284 ( -0.905 0.809 -0.808) 1.458 3.304 ( -1.318 -1.249 -1.299) 2.232 3.741 ( 1.699 0.177 -0.117) 1.713 3.747 ( 1.982 -0.342 -0.027) 2.012 3.763 ( 2.952 0.160 -0.048) 2.957 3.771 ( 3.291 -0.773 0.012) 3.380 3.915 ( -0.211 0.082 0.081) 0.240 3.916 ( -0.291 -0.042 0.096) 0.309 3.955 ( -0.095 0.228 0.069) 0.256 3.960 ( 0.321 -0.355 -0.265) 0.547 4.091 ( 0.126 0.011 0.123) 0.177 4.092 ( 0.160 -0.106 0.031) 0.194 4.234 ( -1.027 0.151 0.383) 1.107 4.245 ( -0.981 -0.929 -0.361) 1.399 5.073 ( -0.138 1.820 0.138) 1.831 5.093 ( -0.122 0.416 0.476) 0.644 5.115 ( 0.420 0.803 -0.516) 1.043 5.143 ( 0.382 -1.452 -0.560) 1.603 5.400 ( -2.515 0.552 -0.097) 2.577 5.408 ( -2.800 -0.230 0.688) 2.893 5.521 ( 1.845 1.093 -0.290) 2.165 5.535 ( 2.089 -0.357 -0.018) 2.120 5.794 ( -0.361 0.388 1.305) 1.409 5.803 ( 0.035 -0.340 1.243) 1.289 5.834 ( -1.918 0.068 -0.635) 2.021 5.853 ( -1.586 -1.565 -1.600) 2.743 ======================= Grid point 69 (37/40) ======================= q-point: ( 0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.483 ( 1.368 1.899 0.997) 2.544 0.495 ( 1.223 1.815 1.488) 2.647 0.536 ( 3.774 0.471 -0.481) 3.833 0.545 ( 3.460 -1.223 1.558) 3.987 0.618 ( 1.034 1.288 2.249) 2.791 0.632 ( 0.298 -0.415 3.350) 3.389 0.649 ( 1.244 1.449 -0.343) 1.940 0.670 ( -0.677 -0.717 -0.944) 1.365 0.718 ( 1.262 2.244 0.111) 2.577 0.747 ( -0.627 -0.550 -1.649) 1.848 0.804 ( 3.752 -0.049 -1.176) 3.933 0.807 ( 2.283 -0.751 -1.122) 2.652 0.839 ( -0.314 2.232 -2.644) 3.475 0.884 ( 0.390 -1.670 -1.154) 2.067 0.904 ( 2.402 0.177 0.361) 2.435 0.907 ( 1.597 -0.044 -0.444) 1.658 0.950 ( -1.462 1.585 -0.075) 2.158 0.975 ( -3.047 -0.096 -0.233) 3.057 0.997 ( 1.197 0.069 1.735) 2.109 1.030 ( -1.483 -1.966 2.713) 3.664 1.090 ( -4.278 1.278 -0.893) 4.553 1.110 ( -3.287 -0.584 -0.779) 3.428 1.255 ( 0.897 0.865 -1.186) 1.721 1.268 ( -0.670 0.845 0.456) 1.171 1.275 ( 0.942 -0.197 -0.501) 1.085 1.303 ( 0.066 -2.033 -0.443) 2.081 1.368 ( 0.399 0.648 0.585) 0.961 1.385 ( 0.248 -1.119 0.785) 1.389 1.451 ( 0.883 0.278 0.071) 0.928 1.461 ( 1.462 -0.566 0.100) 1.571 1.558 ( -1.798 2.371 -0.380) 3.000 1.589 ( -2.784 -0.099 -0.367) 2.809 1.627 ( 0.527 -0.778 -0.133) 0.949 1.633 ( -0.214 -1.278 -0.575) 1.418 1.686 ( 0.016 0.614 0.363) 0.714 1.704 ( -0.101 -1.080 -0.738) 1.312 1.750 ( 2.255 0.083 0.215) 2.267 1.755 ( 2.383 -0.395 0.100) 2.417 1.843 ( 0.533 0.771 0.069) 0.940 1.856 ( 0.377 -0.640 0.350) 0.821 1.927 ( 1.512 -0.004 -0.216) 1.528 1.931 ( 1.724 -0.507 -0.105) 1.800 2.038 ( -1.430 0.644 0.002) 1.569 2.048 ( -1.230 -0.348 0.068) 1.280 3.207 ( -0.380 0.989 1.448) 1.794 3.226 ( -0.429 -0.954 0.496) 1.158 3.266 ( -0.694 0.426 -0.496) 0.953 3.278 ( -0.975 -0.829 -0.778) 1.497 3.785 ( 2.592 0.445 0.036) 2.630 3.796 ( 2.743 -0.573 0.120) 2.805 3.819 ( 2.280 0.331 -0.241) 2.317 3.828 ( 1.952 -0.663 -0.018) 2.061 3.905 ( -0.934 0.293 0.239) 1.007 3.908 ( -0.627 -0.056 0.188) 0.657 3.951 ( -0.259 0.317 0.213) 0.462 3.963 ( 0.011 -0.861 -0.755) 1.145 4.100 ( 0.842 0.236 0.223) 0.902 4.106 ( 1.291 -0.517 0.138) 1.397 4.203 ( -2.006 0.036 -0.177) 2.014 4.214 ( -1.996 -1.170 -0.124) 2.317 5.079 ( 0.549 1.534 0.865) 1.845 5.089 ( -0.207 0.609 0.576) 0.863 5.117 ( -0.231 1.141 -0.942) 1.497 5.139 ( -0.488 -1.038 -0.703) 1.345 5.362 ( -1.443 0.438 0.638) 1.637 5.370 ( -1.048 -0.512 0.271) 1.198 5.550 ( 1.121 1.016 -0.028) 1.513 5.568 ( 1.060 -0.830 -0.202) 1.362 5.783 ( -0.582 0.595 0.213) 0.859 5.793 ( -1.400 1.274 -0.661) 2.005 5.802 ( -0.413 -1.375 0.576) 1.547 5.824 ( -1.145 -1.817 -0.476) 2.200 ======================= Grid point 70 (38/40) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.500 ( -0.109 2.441 1.738) 2.999 0.520 ( 0.949 1.123 0.465) 1.542 0.586 ( 0.159 0.217 2.246) 2.263 0.591 ( -0.036 -0.025 1.863) 1.863 0.618 ( -3.131 2.783 0.847) 4.273 0.644 ( 1.276 0.599 -0.756) 1.599 0.651 ( 1.675 0.246 -1.095) 2.017 0.676 ( 0.255 -2.550 2.336) 3.467 0.718 ( -0.107 1.340 -2.256) 2.627 0.737 ( 0.270 -0.543 -1.298) 1.433 0.834 ( -1.733 1.297 -1.344) 2.548 0.845 ( 0.286 -0.180 -1.024) 1.078 0.870 ( -0.449 0.352 0.244) 0.621 0.875 ( 4.017 -0.515 -0.102) 4.051 0.887 ( -2.419 0.260 -1.360) 2.787 0.891 ( -1.060 -0.462 -0.743) 1.374 0.944 ( 1.257 -0.071 0.502) 1.355 0.949 ( -0.402 -0.073 0.032) 0.410 1.021 ( 0.067 0.162 1.392) 1.403 1.032 ( 0.985 -1.127 2.655) 3.048 1.049 ( -0.254 1.225 -1.346) 1.837 1.077 ( 0.123 -1.538 -0.970) 1.822 1.244 ( -0.560 1.341 -0.011) 1.453 1.259 ( -0.596 0.024 -1.359) 1.484 1.299 ( 0.405 0.183 -0.061) 0.449 1.307 ( -0.515 -0.494 -0.658) 0.971 1.378 ( 0.236 -0.085 0.681) 0.726 1.385 ( 0.235 -0.683 0.128) 0.734 1.463 ( -1.655 1.764 2.227) 3.288 1.496 ( -0.453 -1.183 0.717) 1.456 1.525 ( 1.366 0.775 -1.221) 1.989 1.540 ( 0.461 -0.208 -1.133) 1.241 1.622 ( -0.311 0.018 0.169) 0.354 1.639 ( 0.268 -1.795 -1.045) 2.094 1.686 ( 0.143 0.481 -0.020) 0.502 1.699 ( -0.232 -0.868 -1.118) 1.434 1.792 ( 0.173 0.716 1.249) 1.450 1.804 ( -0.011 -0.567 0.288) 0.636 1.828 ( -0.377 0.420 0.402) 0.693 1.838 ( 0.548 -0.572 -0.401) 0.887 1.961 ( -0.112 -0.306 0.024) 0.327 1.963 ( 0.217 -0.372 -0.104) 0.443 2.017 ( 0.220 0.480 0.115) 0.540 2.021 ( -0.488 0.044 -0.211) 0.533 3.203 ( -0.140 0.863 1.376) 1.630 3.220 ( -0.165 -0.877 0.409) 0.981 3.260 ( 0.175 0.282 -0.502) 0.601 3.269 ( 0.168 -0.634 -0.724) 0.977 3.827 ( 0.842 0.405 0.216) 0.959 3.832 ( -0.431 0.243 -0.092) 0.503 3.839 ( -0.357 -0.049 0.119) 0.379 3.844 ( 0.041 -0.303 -0.271) 0.408 3.889 ( -0.007 0.228 0.336) 0.406 3.894 ( -0.099 -0.170 0.086) 0.215 3.947 ( -0.085 0.294 0.306) 0.433 3.963 ( 0.126 -1.238 -0.914) 1.544 4.117 ( 0.321 0.476 0.582) 0.818 4.127 ( -0.070 -0.479 -0.138) 0.503 4.177 ( -0.278 -0.639 -0.075) 0.701 4.180 ( -0.074 -0.911 -0.290) 0.959 5.080 ( -0.347 1.598 1.126) 1.985 5.095 ( 0.250 0.428 1.197) 1.295 5.112 ( -0.000 1.152 -0.987) 1.517 5.133 ( 0.120 -0.706 -1.360) 1.537 5.347 ( -0.086 0.604 0.940) 1.120 5.361 ( 0.109 -0.860 -0.173) 0.884 5.565 ( 0.339 0.514 0.215) 0.652 5.576 ( -0.189 -0.592 -0.668) 0.912 5.766 ( -0.955 0.864 0.782) 1.507 5.786 ( -0.019 -0.428 -0.251) 0.496 5.794 ( -0.061 0.092 0.423) 0.437 5.819 ( 0.827 -1.783 -1.107) 2.256 ======================= Grid point 71 (39/40) ======================= q-point: (-0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.485 ( -1.439 3.782 0.888) 4.143 0.510 ( -2.298 2.602 -0.022) 3.471 0.537 ( -3.310 0.668 -0.353) 3.395 0.571 ( -1.341 -3.023 0.792) 3.401 0.589 ( -0.390 1.675 2.986) 3.446 0.623 ( -1.619 -0.733 2.689) 3.223 0.674 ( -0.663 1.943 -0.585) 2.135 0.693 ( 0.281 0.027 -0.031) 0.285 0.711 ( -0.970 0.225 -1.369) 1.693 0.739 ( -1.182 -2.198 -0.651) 2.579 0.789 ( -0.833 1.596 -1.158) 2.140 0.809 ( -1.639 0.510 -0.682) 1.847 0.853 ( 0.085 0.963 -2.412) 2.598 0.872 ( -0.126 -1.852 -1.779) 2.571 0.892 ( -4.851 0.975 0.792) 5.011 0.908 ( -3.346 -0.814 0.269) 3.454 0.944 ( 2.418 0.808 -0.095) 2.551 0.966 ( 3.473 -0.992 0.277) 3.622 1.040 ( -0.159 1.099 0.220) 1.132 1.051 ( 1.306 1.214 0.623) 1.889 1.079 ( 4.167 0.181 0.845) 4.255 1.109 ( 3.623 -1.801 -1.589) 4.347 1.226 ( -0.409 2.561 0.778) 2.707 1.265 ( 0.972 0.043 0.276) 1.012 1.277 ( -1.841 -1.239 -0.749) 2.342 1.294 ( -0.215 -1.580 0.015) 1.595 1.374 ( -0.403 0.774 0.167) 0.888 1.394 ( -0.220 -1.184 0.315) 1.245 1.434 ( -0.843 0.436 0.924) 1.325 1.447 ( -1.577 -0.959 0.825) 2.022 1.571 ( 0.479 1.150 -0.681) 1.420 1.587 ( 2.620 0.080 -0.469) 2.663 1.616 ( -0.201 0.320 0.112) 0.394 1.643 ( -0.089 -1.867 -1.060) 2.149 1.696 ( 0.933 -0.042 -0.022) 0.934 1.699 ( 0.768 -0.330 -0.172) 0.853 1.748 ( -2.891 0.636 -0.010) 2.960 1.762 ( -1.838 -0.681 -0.181) 1.969 1.846 ( -0.334 0.865 -0.118) 0.935 1.860 ( -0.388 -0.529 0.094) 0.663 1.922 ( -1.853 0.119 0.038) 1.857 1.931 ( -1.908 -0.730 -0.127) 2.047 2.036 ( 1.330 0.614 0.106) 1.468 2.046 ( 1.426 -0.357 0.182) 1.481 3.205 ( 0.175 0.794 1.488) 1.695 3.221 ( 0.282 -0.902 0.618) 1.129 3.271 ( 0.913 0.488 -0.721) 1.262 3.282 ( 1.136 -0.666 -0.845) 1.565 3.791 ( -2.689 0.500 -0.388) 2.762 3.797 ( -2.738 -0.026 0.207) 2.746 3.814 ( -2.260 0.102 -0.031) 2.262 3.825 ( -1.976 -1.034 0.132) 2.234 3.905 ( 0.975 0.407 0.272) 1.091 3.910 ( 0.798 -0.013 0.012) 0.798 3.949 ( 0.213 0.263 0.307) 0.457 3.964 ( -0.078 -1.244 -0.758) 1.458 4.103 ( -1.001 0.118 0.070) 1.010 4.108 ( -1.225 -0.445 0.041) 1.305 4.195 ( 1.903 0.599 0.216) 2.007 4.214 ( 2.079 -1.440 -0.082) 2.530 5.077 ( -0.122 1.445 0.873) 1.693 5.091 ( -0.412 0.193 0.596) 0.749 5.115 ( 0.158 1.556 -0.775) 1.745 5.141 ( 0.589 -0.932 -0.839) 1.385 5.360 ( 1.355 0.802 0.591) 1.682 5.377 ( 1.560 -0.830 -0.004) 1.767 5.556 ( -1.219 0.492 -0.448) 1.389 5.568 ( -0.508 -0.669 -0.135) 0.851 5.754 ( -0.267 0.803 0.924) 1.253 5.775 ( -0.477 -1.380 1.118) 1.839 5.817 ( 1.718 1.339 -0.820) 2.328 5.846 ( 1.834 -1.804 -0.945) 2.741 ======================= Grid point 72 (40/40) ======================= q-point: (-0.17 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.441 ( -1.965 3.452 1.197) 4.149 0.482 ( -0.282 1.866 0.140) 1.892 0.489 ( -1.351 1.258 -0.817) 2.019 0.550 ( -1.062 -1.169 -0.907) 1.822 0.587 ( -0.691 1.801 1.624) 2.522 0.589 ( -0.949 1.431 4.055) 4.404 0.644 ( -4.799 1.204 -1.327) 5.123 0.659 ( -2.659 -1.405 -2.020) 3.623 0.688 ( 0.093 1.265 0.657) 1.428 0.708 ( -1.366 -1.250 0.313) 1.878 0.762 ( -3.675 0.520 -0.467) 3.741 0.764 ( -3.187 1.225 0.846) 3.517 0.784 ( -3.756 -0.549 0.220) 3.802 0.826 ( -1.179 -2.233 0.733) 2.629 0.869 ( 0.824 0.788 -2.324) 2.589 0.882 ( 0.638 -0.683 -2.902) 3.049 0.990 ( 1.947 1.638 0.168) 2.550 1.015 ( 1.036 0.067 0.521) 1.161 1.036 ( 0.122 0.541 -0.963) 1.111 1.070 ( -0.075 -1.758 -0.566) 1.848 1.165 ( 2.930 1.701 0.550) 3.432 1.182 ( 2.994 -0.119 -0.200) 3.003 1.259 ( 3.105 0.627 -0.534) 3.212 1.270 ( 2.581 -0.601 0.688) 2.738 1.291 ( 1.045 -0.368 1.847) 2.154 1.301 ( 1.344 -1.343 0.338) 1.930 1.370 ( -0.036 0.285 -0.478) 0.558 1.376 ( -1.162 -0.350 -0.531) 1.325 1.428 ( 0.138 0.488 1.188) 1.292 1.442 ( -0.048 -0.967 0.939) 1.349 1.550 ( -2.237 0.935 -0.908) 2.589 1.580 ( -2.387 -2.167 -0.248) 3.233 1.620 ( -0.247 0.636 0.041) 0.684 1.634 ( 0.170 -0.731 0.119) 0.760 1.679 ( -2.151 0.968 0.145) 2.363 1.697 ( -1.297 -0.890 0.146) 1.580 1.756 ( 2.771 0.818 -1.192) 3.126 1.766 ( 2.392 -0.113 -1.558) 2.857 1.826 ( -1.446 0.174 -0.130) 1.462 1.827 ( -1.192 -0.088 0.369) 1.251 1.888 ( -2.339 0.422 0.115) 2.380 1.901 ( -1.760 -0.841 0.118) 1.955 2.058 ( 0.873 0.579 0.293) 1.087 2.069 ( 0.862 -0.499 -0.021) 0.996 3.212 ( 0.310 0.947 1.831) 2.085 3.232 ( 0.625 -1.174 1.153) 1.760 3.289 ( 0.864 0.846 -1.073) 1.616 3.307 ( 1.346 -1.051 -1.305) 2.150 3.742 ( -1.965 0.206 -0.235) 1.990 3.747 ( -1.962 -0.092 0.002) 1.964 3.763 ( -2.621 -0.184 -0.128) 2.631 3.768 ( -3.368 -0.817 0.249) 3.475 3.915 ( 0.184 0.258 0.083) 0.327 3.919 ( 0.153 -0.165 -0.050) 0.231 3.954 ( 0.127 0.203 0.156) 0.286 3.959 ( -0.246 -0.401 -0.218) 0.519 4.091 ( -0.211 0.047 0.051) 0.222 4.094 ( -0.183 -0.189 -0.059) 0.270 4.228 ( 1.205 0.637 0.551) 1.470 4.245 ( 1.007 -1.232 -0.211) 1.605 5.074 ( 0.032 1.842 0.062) 1.844 5.094 ( 0.682 -0.156 0.604) 0.924 5.108 ( -0.844 1.789 -0.359) 2.010 5.144 ( -0.363 -1.883 -0.540) 1.992 5.401 ( 2.663 1.016 -0.056) 2.851 5.419 ( 2.506 -0.762 -0.049) 2.620 5.523 ( -2.030 1.239 -0.398) 2.411 5.544 ( -1.944 -0.891 -0.642) 2.233 5.762 ( 0.873 0.462 2.083) 2.305 5.777 ( 0.551 -1.137 2.250) 2.580 5.847 ( 1.275 1.476 -1.331) 2.362 5.878 ( 1.254 -1.827 -1.478) 2.664 =================== 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 2.394 1.741 1.356 0.000 0.291 0.000 3/9072 20.0 0.986 0.639 0.568 0.000 0.105 0.000 3/9072 30.0 0.640 0.394 0.366 0.000 0.067 0.000 3/9072 40.0 0.477 0.286 0.271 0.000 0.050 0.000 3/9072 50.0 0.381 0.226 0.216 0.000 0.040 0.000 3/9072 60.0 0.318 0.187 0.181 0.000 0.033 0.000 3/9072 70.0 0.273 0.161 0.156 0.000 0.029 0.000 3/9072 80.0 0.239 0.141 0.137 0.000 0.025 0.000 3/9072 90.0 0.213 0.125 0.122 0.000 0.023 0.000 3/9072 100.0 0.192 0.113 0.111 0.000 0.021 0.000 3/9072 110.0 0.175 0.103 0.101 0.000 0.019 0.000 3/9072 120.0 0.161 0.095 0.093 0.000 0.017 0.000 3/9072 130.0 0.149 0.088 0.086 0.000 0.016 0.000 3/9072 140.0 0.138 0.081 0.080 0.000 0.015 0.000 3/9072 150.0 0.129 0.076 0.075 0.000 0.014 0.000 3/9072 160.0 0.121 0.071 0.071 0.000 0.013 0.000 3/9072 170.0 0.114 0.067 0.067 0.000 0.012 0.000 3/9072 180.0 0.108 0.064 0.063 0.000 0.012 0.000 3/9072 190.0 0.102 0.060 0.060 0.000 0.011 0.000 3/9072 200.0 0.097 0.057 0.057 0.000 0.011 0.000 3/9072 210.0 0.093 0.055 0.054 0.000 0.010 0.000 3/9072 220.0 0.088 0.052 0.052 0.000 0.010 0.000 3/9072 230.0 0.085 0.050 0.050 0.000 0.009 0.000 3/9072 240.0 0.081 0.048 0.048 0.000 0.009 0.000 3/9072 250.0 0.078 0.046 0.046 0.000 0.008 0.000 3/9072 260.0 0.075 0.044 0.044 0.000 0.008 0.000 3/9072 270.0 0.072 0.043 0.042 0.000 0.008 0.000 3/9072 280.0 0.070 0.041 0.041 0.000 0.008 0.000 3/9072 290.0 0.067 0.040 0.039 0.000 0.007 0.000 3/9072 300.0 0.065 0.038 0.038 0.000 0.007 0.000 3/9072 310.0 0.063 0.037 0.037 0.000 0.007 0.000 3/9072 320.0 0.061 0.036 0.036 0.000 0.007 0.000 3/9072 330.0 0.059 0.035 0.035 0.000 0.006 0.000 3/9072 340.0 0.057 0.034 0.034 0.000 0.006 0.000 3/9072 350.0 0.056 0.033 0.033 0.000 0.006 0.000 3/9072 360.0 0.054 0.032 0.032 0.000 0.006 0.000 3/9072 370.0 0.053 0.031 0.031 0.000 0.006 0.000 3/9072 380.0 0.051 0.030 0.030 0.000 0.006 0.000 3/9072 390.0 0.050 0.030 0.029 0.000 0.005 0.000 3/9072 400.0 0.049 0.029 0.029 0.000 0.005 0.000 3/9072 410.0 0.048 0.028 0.028 0.000 0.005 0.000 3/9072 420.0 0.046 0.028 0.027 0.000 0.005 0.000 3/9072 430.0 0.045 0.027 0.027 0.000 0.005 0.000 3/9072 440.0 0.044 0.026 0.026 0.000 0.005 0.000 3/9072 450.0 0.043 0.026 0.026 0.000 0.005 0.000 3/9072 460.0 0.042 0.025 0.025 0.000 0.005 0.000 3/9072 470.0 0.042 0.025 0.024 0.000 0.005 0.000 3/9072 480.0 0.041 0.024 0.024 0.000 0.004 0.000 3/9072 490.0 0.040 0.024 0.023 0.000 0.004 0.000 3/9072 500.0 0.039 0.023 0.023 0.000 0.004 0.000 3/9072 510.0 0.038 0.023 0.023 0.000 0.004 0.000 3/9072 520.0 0.038 0.022 0.022 0.000 0.004 0.000 3/9072 530.0 0.037 0.022 0.022 0.000 0.004 0.000 3/9072 540.0 0.036 0.021 0.021 0.000 0.004 0.000 3/9072 550.0 0.036 0.021 0.021 0.000 0.004 0.000 3/9072 560.0 0.035 0.021 0.021 0.000 0.004 0.000 3/9072 570.0 0.034 0.020 0.020 0.000 0.004 0.000 3/9072 580.0 0.034 0.020 0.020 0.000 0.004 0.000 3/9072 590.0 0.033 0.020 0.019 0.000 0.004 0.000 3/9072 600.0 0.033 0.019 0.019 0.000 0.004 0.000 3/9072 610.0 0.032 0.019 0.019 0.000 0.004 0.000 3/9072 620.0 0.032 0.019 0.019 0.000 0.003 0.000 3/9072 630.0 0.031 0.018 0.018 0.000 0.003 0.000 3/9072 640.0 0.031 0.018 0.018 0.000 0.003 0.000 3/9072 650.0 0.030 0.018 0.018 0.000 0.003 0.000 3/9072 660.0 0.030 0.018 0.017 0.000 0.003 0.000 3/9072 670.0 0.029 0.017 0.017 0.000 0.003 0.000 3/9072 680.0 0.029 0.017 0.017 0.000 0.003 0.000 3/9072 690.0 0.028 0.017 0.017 0.000 0.003 0.000 3/9072 700.0 0.028 0.017 0.016 0.000 0.003 0.000 3/9072 710.0 0.028 0.016 0.016 0.000 0.003 0.000 3/9072 720.0 0.027 0.016 0.016 0.000 0.003 0.000 3/9072 730.0 0.027 0.016 0.016 0.000 0.003 0.000 3/9072 740.0 0.026 0.016 0.016 0.000 0.003 0.000 3/9072 750.0 0.026 0.015 0.015 0.000 0.003 0.000 3/9072 760.0 0.026 0.015 0.015 0.000 0.003 0.000 3/9072 770.0 0.025 0.015 0.015 0.000 0.003 0.000 3/9072 780.0 0.025 0.015 0.015 0.000 0.003 0.000 3/9072 790.0 0.025 0.015 0.015 0.000 0.003 0.000 3/9072 800.0 0.024 0.014 0.014 0.000 0.003 0.000 3/9072 810.0 0.024 0.014 0.014 0.000 0.003 0.000 3/9072 820.0 0.024 0.014 0.014 0.000 0.003 0.000 3/9072 830.0 0.024 0.014 0.014 0.000 0.003 0.000 3/9072 840.0 0.023 0.014 0.014 0.000 0.003 0.000 3/9072 850.0 0.023 0.014 0.014 0.000 0.003 0.000 3/9072 860.0 0.023 0.013 0.013 0.000 0.002 0.000 3/9072 870.0 0.022 0.013 0.013 0.000 0.002 0.000 3/9072 880.0 0.022 0.013 0.013 0.000 0.002 0.000 3/9072 890.0 0.022 0.013 0.013 0.000 0.002 0.000 3/9072 900.0 0.022 0.013 0.013 0.000 0.002 0.000 3/9072 910.0 0.021 0.013 0.013 0.000 0.002 0.000 3/9072 920.0 0.021 0.013 0.013 0.000 0.002 0.000 3/9072 930.0 0.021 0.012 0.012 0.000 0.002 0.000 3/9072 940.0 0.021 0.012 0.012 0.000 0.002 0.000 3/9072 950.0 0.021 0.012 0.012 0.000 0.002 0.000 3/9072 960.0 0.020 0.012 0.012 0.000 0.002 0.000 3/9072 970.0 0.020 0.012 0.012 0.000 0.002 0.000 3/9072 980.0 0.020 0.012 0.012 0.000 0.002 0.000 3/9072 990.0 0.020 0.012 0.012 0.000 0.002 0.000 3/9072 1000.0 0.020 0.012 0.012 0.000 0.002 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 07:27:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|