----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:47:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.937371530364723 0.000000000000000 0.000000000000000 b 0.000000000000000 14.600891689999997 0.000000000000000 c -7.319659106481348 0.000000000000000 15.384159098229240 Atomic positions (fractional): *1 Cs 0.63106634044975 0.26500810154620 0.11801368154608 132.905 *2 Cs 0.76637770361707 0.53849422321983 0.50975931226513 132.905 *3 Cs 0.27224549736310 0.06535995596950 0.65732474476636 132.905 4 Cs 0.23362229638293 0.46150577678017 0.49024068773487 132.905 *5 Cs 0.20993892790290 0.73298236755305 0.09887413720512 132.905 6 Cs 0.63106634044975 0.23499189845380 0.61801368154608 132.905 7 Cs 0.23362229638293 0.03849422321983 0.99024068773487 132.905 8 Cs 0.79006107209710 0.23298236755305 0.40112586279488 132.905 9 Cs 0.72775450263690 0.56535995596950 0.84267525523364 132.905 10 Cs 0.79006107209710 0.26701763244695 0.90112586279488 132.905 11 Cs 0.20993892790290 0.76701763244695 0.59887413720512 132.905 12 Cs 0.27224549736310 0.43464004403050 0.15732474476636 132.905 13 Cs 0.36893365955025 0.73499189845380 0.88198631845392 132.905 14 Cs 0.72775450263690 0.93464004403050 0.34267525523364 132.905 15 Cs 0.36893365955025 0.76500810154620 0.38198631845392 132.905 16 Cs 0.76637770361707 0.96150577678017 0.00975931226513 132.905 *17 Pb 0.39199379334360 0.29493257783473 0.36637804582023 207.200 *18 Pb 0.82375414476557 0.01537886649351 0.59576865630972 207.200 19 Pb 0.60800620665641 0.79493257783474 0.13362195417977 207.200 *20 Pb 0.94136405227994 0.39856266307188 0.75731384271984 207.200 21 Pb 0.60800620665641 0.70506742216526 0.63362195417977 207.200 *22 Pb 0.45836089092276 0.08220801419089 0.40798843330926 207.200 23 Pb 0.17624585523443 0.98462113350649 0.40423134369028 207.200 *24 Pb 0.19509046980301 0.99241221248729 0.22466691790456 207.200 *25 Pb 0.04497600842730 0.19302218906066 0.77086651095048 207.200 *26 Pb 0.94709679659260 0.82105429001714 0.87513643392034 207.200 27 Pb 0.94709679659260 0.67894570998286 0.37513643392034 207.200 28 Pb 0.05863594772006 0.60143733692812 0.24268615728016 207.200 29 Pb 0.95502399157270 0.69302218906066 0.72913348904952 207.200 30 Pb 0.54163910907724 0.58220801419089 0.09201156669073 207.200 31 Pb 0.05290320340740 0.32105429001714 0.62486356607966 207.200 32 Pb 0.80490953019699 0.00758778751271 0.77533308209544 207.200 33 Pb 0.54163910907724 0.91779198580911 0.59201156669073 207.200 34 Pb 0.39199379334360 0.20506742216526 0.86637804582023 207.200 35 Pb 0.05290320340740 0.17894570998286 0.12486356607966 207.200 *36 Pb 0.39508301342354 0.16166611940233 0.22427562756741 207.200 37 Pb 0.45836089092276 0.41779198580911 0.90798843330927 207.200 38 Pb 0.94136405227994 0.10143733692812 0.25731384271984 207.200 39 Pb 0.04497600842730 0.30697781093934 0.27086651095048 207.200 40 Pb 0.82375414476557 0.48462113350649 0.09576865630973 207.200 41 Pb 0.19509046980301 0.50758778751271 0.72466691790456 207.200 42 Pb 0.95502399157270 0.80697781093934 0.22913348904952 207.200 *43 Pb 0.19790961210919 0.30689068158336 0.94244020901587 207.200 44 Pb 0.80209038789081 0.69310931841664 0.05755979098414 207.200 45 Pb 0.39508301342354 0.33833388059767 0.72427562756741 207.200 46 Pb 0.19790961210919 0.19310931841664 0.44244020901587 207.200 47 Pb 0.80490953019699 0.49241221248729 0.27533308209544 207.200 48 Pb 0.60491698657646 0.66166611940233 0.27572437243259 207.200 49 Pb 0.05863594772006 0.89856266307188 0.74268615728016 207.200 50 Pb 0.60491698657646 0.83833388059767 0.77572437243259 207.200 51 Pb 0.17624585523443 0.51537886649351 0.90423134369028 207.200 52 Pb 0.80209038789081 0.80689068158336 0.55755979098413 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.937371530364723 0.000000000000000 0.000000000000000 b 0.000000000000000 14.600891689999997 0.000000000000000 c -7.319659106481348 0.000000000000000 15.384159098229240 Atomic positions (fractional): *1 Cs 0.63106634044975 0.26500810154620 0.11801368154608 132.905 > 1 *2 Cs 0.76637770361707 0.53849422321983 0.50975931226513 132.905 > 2 *3 Cs 0.27224549736310 0.06535995596950 0.65732474476636 132.905 > 3 4 Cs 0.23362229638293 0.46150577678017 0.49024068773487 132.905 > 4 *5 Cs 0.20993892790290 0.73298236755305 0.09887413720512 132.905 > 5 6 Cs 0.63106634044975 0.23499189845380 0.61801368154608 132.905 > 6 7 Cs 0.23362229638293 0.03849422321983 0.99024068773487 132.905 > 7 8 Cs 0.79006107209710 0.23298236755305 0.40112586279488 132.905 > 8 9 Cs 0.72775450263690 0.56535995596950 0.84267525523364 132.905 > 9 10 Cs 0.79006107209710 0.26701763244695 0.90112586279488 132.905 > 10 11 Cs 0.20993892790290 0.76701763244695 0.59887413720512 132.905 > 11 12 Cs 0.27224549736310 0.43464004403050 0.15732474476636 132.905 > 12 13 Cs 0.36893365955025 0.73499189845380 0.88198631845392 132.905 > 13 14 Cs 0.72775450263690 0.93464004403050 0.34267525523364 132.905 > 14 15 Cs 0.36893365955025 0.76500810154620 0.38198631845392 132.905 > 15 16 Cs 0.76637770361707 0.96150577678017 0.00975931226513 132.905 > 16 *17 Pb 0.39199379334360 0.29493257783473 0.36637804582023 207.200 > 17 *18 Pb 0.82375414476557 0.01537886649351 0.59576865630972 207.200 > 18 19 Pb 0.60800620665641 0.79493257783474 0.13362195417977 207.200 > 19 *20 Pb 0.94136405227994 0.39856266307188 0.75731384271984 207.200 > 20 21 Pb 0.60800620665641 0.70506742216526 0.63362195417977 207.200 > 21 *22 Pb 0.45836089092276 0.08220801419089 0.40798843330926 207.200 > 22 23 Pb 0.17624585523443 0.98462113350649 0.40423134369028 207.200 > 23 *24 Pb 0.19509046980301 0.99241221248729 0.22466691790456 207.200 > 24 *25 Pb 0.04497600842730 0.19302218906066 0.77086651095048 207.200 > 25 *26 Pb 0.94709679659260 0.82105429001714 0.87513643392034 207.200 > 26 27 Pb 0.94709679659260 0.67894570998286 0.37513643392034 207.200 > 27 28 Pb 0.05863594772006 0.60143733692812 0.24268615728016 207.200 > 28 29 Pb 0.95502399157270 0.69302218906066 0.72913348904952 207.200 > 29 30 Pb 0.54163910907724 0.58220801419089 0.09201156669073 207.200 > 30 31 Pb 0.05290320340740 0.32105429001714 0.62486356607966 207.200 > 31 32 Pb 0.80490953019699 0.00758778751271 0.77533308209544 207.200 > 32 33 Pb 0.54163910907724 0.91779198580911 0.59201156669073 207.200 > 33 34 Pb 0.39199379334360 0.20506742216526 0.86637804582023 207.200 > 34 35 Pb 0.05290320340740 0.17894570998286 0.12486356607966 207.200 > 35 *36 Pb 0.39508301342354 0.16166611940233 0.22427562756741 207.200 > 36 37 Pb 0.45836089092276 0.41779198580911 0.90798843330927 207.200 > 37 38 Pb 0.94136405227994 0.10143733692812 0.25731384271984 207.200 > 38 39 Pb 0.04497600842730 0.30697781093934 0.27086651095048 207.200 > 39 40 Pb 0.82375414476557 0.48462113350649 0.09576865630973 207.200 > 40 41 Pb 0.19509046980301 0.50758778751271 0.72466691790456 207.200 > 41 42 Pb 0.95502399157270 0.80697781093934 0.22913348904952 207.200 > 42 *43 Pb 0.19790961210919 0.30689068158336 0.94244020901587 207.200 > 43 44 Pb 0.80209038789081 0.69310931841664 0.05755979098414 207.200 > 44 45 Pb 0.39508301342354 0.33833388059767 0.72427562756741 207.200 > 45 46 Pb 0.19790961210919 0.19310931841664 0.44244020901587 207.200 > 46 47 Pb 0.80490953019699 0.49241221248729 0.27533308209544 207.200 > 47 48 Pb 0.60491698657646 0.66166611940233 0.27572437243259 207.200 > 48 49 Pb 0.05863594772006 0.89856266307188 0.74268615728016 207.200 > 49 50 Pb 0.60491698657646 0.83833388059767 0.77572437243259 207.200 > 50 51 Pb 0.17624585523443 0.51537886649351 0.90423134369028 207.200 > 51 52 Pb 0.80209038789081 0.80689068158336 0.55755979098413 207.200 > 52 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.874743060729447 0.000000000000000 0.000000000000000 b 0.000000000000000 14.600891689999997 0.000000000000000 c -7.319659106481348 0.000000000000000 15.384159098229240 Atomic positions (fractional): *1 Cs 0.31553317022487 0.26500810154620 0.11801368154608 132.905 > 1 2 Cs 0.81553317022487 0.26500810154620 0.11801368154608 132.905 > 1 *3 Cs 0.38318885180854 0.53849422321983 0.50975931226513 132.905 > 2 4 Cs 0.88318885180854 0.53849422321983 0.50975931226513 132.905 > 2 *5 Cs 0.13612274868155 0.06535995596950 0.65732474476636 132.905 > 3 6 Cs 0.63612274868155 0.06535995596950 0.65732474476636 132.905 > 3 7 Cs 0.11681114819146 0.46150577678017 0.49024068773487 132.905 > 4 8 Cs 0.61681114819146 0.46150577678017 0.49024068773487 132.905 > 4 *9 Cs 0.10496946395145 0.73298236755305 0.09887413720512 132.905 > 5 10 Cs 0.60496946395145 0.73298236755305 0.09887413720512 132.905 > 5 11 Cs 0.31553317022487 0.23499189845380 0.61801368154608 132.905 > 6 12 Cs 0.81553317022487 0.23499189845380 0.61801368154608 132.905 > 6 13 Cs 0.11681114819146 0.03849422321983 0.99024068773487 132.905 > 7 14 Cs 0.61681114819146 0.03849422321983 0.99024068773487 132.905 > 7 15 Cs 0.39503053604855 0.23298236755305 0.40112586279488 132.905 > 8 16 Cs 0.89503053604855 0.23298236755305 0.40112586279488 132.905 > 8 17 Cs 0.36387725131845 0.56535995596950 0.84267525523364 132.905 > 9 18 Cs 0.86387725131845 0.56535995596950 0.84267525523364 132.905 > 9 19 Cs 0.39503053604855 0.26701763244695 0.90112586279488 132.905 > 10 20 Cs 0.89503053604855 0.26701763244695 0.90112586279488 132.905 > 10 21 Cs 0.10496946395145 0.76701763244695 0.59887413720512 132.905 > 11 22 Cs 0.60496946395145 0.76701763244695 0.59887413720512 132.905 > 11 23 Cs 0.13612274868155 0.43464004403050 0.15732474476636 132.905 > 12 24 Cs 0.63612274868155 0.43464004403050 0.15732474476636 132.905 > 12 25 Cs 0.18446682977512 0.73499189845380 0.88198631845392 132.905 > 13 26 Cs 0.68446682977512 0.73499189845380 0.88198631845392 132.905 > 13 27 Cs 0.36387725131845 0.93464004403050 0.34267525523364 132.905 > 14 28 Cs 0.86387725131845 0.93464004403050 0.34267525523364 132.905 > 14 29 Cs 0.18446682977512 0.76500810154620 0.38198631845392 132.905 > 15 30 Cs 0.68446682977512 0.76500810154620 0.38198631845392 132.905 > 15 31 Cs 0.38318885180854 0.96150577678017 0.00975931226513 132.905 > 16 32 Cs 0.88318885180854 0.96150577678017 0.00975931226513 132.905 > 16 *33 Pb 0.19599689667180 0.29493257783473 0.36637804582023 207.200 > 17 34 Pb 0.69599689667180 0.29493257783473 0.36637804582023 207.200 > 17 *35 Pb 0.41187707238279 0.01537886649351 0.59576865630972 207.200 > 18 36 Pb 0.91187707238279 0.01537886649351 0.59576865630972 207.200 > 18 37 Pb 0.30400310332820 0.79493257783474 0.13362195417977 207.200 > 19 38 Pb 0.80400310332820 0.79493257783474 0.13362195417977 207.200 > 19 *39 Pb 0.47068202613997 0.39856266307188 0.75731384271984 207.200 > 20 40 Pb 0.97068202613997 0.39856266307188 0.75731384271984 207.200 > 20 41 Pb 0.30400310332820 0.70506742216526 0.63362195417977 207.200 > 21 42 Pb 0.80400310332820 0.70506742216526 0.63362195417977 207.200 > 21 *43 Pb 0.22918044546138 0.08220801419089 0.40798843330926 207.200 > 22 44 Pb 0.72918044546138 0.08220801419089 0.40798843330926 207.200 > 22 45 Pb 0.08812292761721 0.98462113350649 0.40423134369028 207.200 > 23 46 Pb 0.58812292761721 0.98462113350649 0.40423134369028 207.200 > 23 *47 Pb 0.09754523490151 0.99241221248729 0.22466691790456 207.200 > 24 48 Pb 0.59754523490151 0.99241221248729 0.22466691790456 207.200 > 24 *49 Pb 0.02248800421365 0.19302218906066 0.77086651095048 207.200 > 25 50 Pb 0.52248800421365 0.19302218906066 0.77086651095048 207.200 > 25 *51 Pb 0.47354839829630 0.82105429001714 0.87513643392034 207.200 > 26 52 Pb 0.97354839829630 0.82105429001714 0.87513643392034 207.200 > 26 53 Pb 0.47354839829630 0.67894570998286 0.37513643392034 207.200 > 27 54 Pb 0.97354839829630 0.67894570998286 0.37513643392034 207.200 > 27 55 Pb 0.02931797386003 0.60143733692812 0.24268615728016 207.200 > 28 56 Pb 0.52931797386003 0.60143733692812 0.24268615728016 207.200 > 28 57 Pb 0.47751199578635 0.69302218906066 0.72913348904952 207.200 > 29 58 Pb 0.97751199578635 0.69302218906066 0.72913348904952 207.200 > 29 59 Pb 0.27081955453862 0.58220801419089 0.09201156669073 207.200 > 30 60 Pb 0.77081955453862 0.58220801419089 0.09201156669073 207.200 > 30 61 Pb 0.02645160170370 0.32105429001714 0.62486356607966 207.200 > 31 62 Pb 0.52645160170370 0.32105429001714 0.62486356607966 207.200 > 31 63 Pb 0.40245476509849 0.00758778751271 0.77533308209544 207.200 > 32 64 Pb 0.90245476509849 0.00758778751271 0.77533308209544 207.200 > 32 65 Pb 0.27081955453862 0.91779198580911 0.59201156669073 207.200 > 33 66 Pb 0.77081955453862 0.91779198580911 0.59201156669073 207.200 > 33 67 Pb 0.19599689667180 0.20506742216526 0.86637804582023 207.200 > 34 68 Pb 0.69599689667180 0.20506742216526 0.86637804582023 207.200 > 34 69 Pb 0.02645160170370 0.17894570998286 0.12486356607966 207.200 > 35 70 Pb 0.52645160170370 0.17894570998286 0.12486356607966 207.200 > 35 *71 Pb 0.19754150671177 0.16166611940233 0.22427562756741 207.200 > 36 72 Pb 0.69754150671177 0.16166611940233 0.22427562756741 207.200 > 36 73 Pb 0.22918044546138 0.41779198580911 0.90798843330927 207.200 > 37 74 Pb 0.72918044546138 0.41779198580911 0.90798843330927 207.200 > 37 75 Pb 0.47068202613997 0.10143733692812 0.25731384271984 207.200 > 38 76 Pb 0.97068202613997 0.10143733692812 0.25731384271984 207.200 > 38 77 Pb 0.02248800421365 0.30697781093934 0.27086651095048 207.200 > 39 78 Pb 0.52248800421365 0.30697781093934 0.27086651095048 207.200 > 39 79 Pb 0.41187707238279 0.48462113350649 0.09576865630973 207.200 > 40 80 Pb 0.91187707238279 0.48462113350649 0.09576865630973 207.200 > 40 81 Pb 0.09754523490151 0.50758778751271 0.72466691790456 207.200 > 41 82 Pb 0.59754523490151 0.50758778751271 0.72466691790456 207.200 > 41 83 Pb 0.47751199578635 0.80697781093934 0.22913348904952 207.200 > 42 84 Pb 0.97751199578635 0.80697781093934 0.22913348904952 207.200 > 42 *85 Pb 0.09895480605460 0.30689068158336 0.94244020901587 207.200 > 43 86 Pb 0.59895480605460 0.30689068158336 0.94244020901587 207.200 > 43 87 Pb 0.40104519394540 0.69310931841664 0.05755979098414 207.200 > 44 88 Pb 0.90104519394540 0.69310931841664 0.05755979098414 207.200 > 44 89 Pb 0.19754150671177 0.33833388059767 0.72427562756741 207.200 > 45 90 Pb 0.69754150671177 0.33833388059767 0.72427562756741 207.200 > 45 91 Pb 0.09895480605460 0.19310931841664 0.44244020901587 207.200 > 46 92 Pb 0.59895480605460 0.19310931841664 0.44244020901587 207.200 > 46 93 Pb 0.40245476509849 0.49241221248729 0.27533308209544 207.200 > 47 94 Pb 0.90245476509849 0.49241221248729 0.27533308209544 207.200 > 47 95 Pb 0.30245849328823 0.66166611940233 0.27572437243259 207.200 > 48 96 Pb 0.80245849328823 0.66166611940233 0.27572437243259 207.200 > 48 97 Pb 0.02931797386003 0.89856266307188 0.74268615728016 207.200 > 49 98 Pb 0.52931797386003 0.89856266307188 0.74268615728016 207.200 > 49 99 Pb 0.30245849328823 0.83833388059767 0.77572437243259 207.200 > 50 100 Pb 0.80245849328823 0.83833388059767 0.77572437243259 207.200 > 50 101 Pb 0.08812292761721 0.51537886649351 0.90423134369028 207.200 > 51 102 Pb 0.58812292761721 0.51537886649351 0.90423134369028 207.200 > 51 103 Pb 0.40104519394540 0.80689068158336 0.55755979098413 207.200 > 52 104 Pb 0.90104519394540 0.80689068158336 0.55755979098413 207.200 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2522705 0.0000000 1.2337097 0.0000000 14.4051831 0.0000000 1.2330116 0.0000000 12.4721214 -------------------------- Born effective charges -------------------------- 1 Cs 1.6685966 -0.0183445 0.5718955 -0.1195332 1.1066458 -0.2458002 0.6517635 -0.3691317 1.3871933 2 Cs 1.0341257 -0.0494217 -0.0714312 -0.2475064 1.6112929 0.0963307 -0.0464240 -0.2085712 2.0861765 3 Cs 1.5526760 -0.2853236 -0.4307290 -0.1378431 1.3926553 0.2551785 -0.3193000 0.3784921 0.8638914 4 Cs 1.0341257 -0.0494217 -0.0714312 -0.2475064 1.6112929 0.0963307 -0.0464240 -0.2085712 2.0861765 5 Cs 2.1614805 -0.1183208 0.0269363 -0.1774173 1.1171259 -0.1053155 0.1065860 0.0323394 1.1155109 6 Cs 1.6685966 0.0183445 0.5718955 0.1195332 1.1066458 0.2458002 0.6517635 0.3691317 1.3871933 7 Cs 1.0341257 0.0494217 -0.0714312 0.2475064 1.6112929 -0.0963307 -0.0464240 0.2085712 2.0861765 8 Cs 2.1614805 0.1183208 0.0269363 0.1774173 1.1171259 0.1053155 0.1065860 -0.0323394 1.1155109 9 Cs 1.5526760 0.2853236 -0.4307290 0.1378431 1.3926553 -0.2551785 -0.3193000 -0.3784921 0.8638914 10 Cs 2.1614805 -0.1183208 0.0269363 -0.1774173 1.1171259 -0.1053155 0.1065860 0.0323394 1.1155109 11 Cs 2.1614805 0.1183208 0.0269363 0.1774173 1.1171259 0.1053155 0.1065860 -0.0323394 1.1155109 12 Cs 1.5526760 0.2853236 -0.4307290 0.1378431 1.3926553 -0.2551785 -0.3193000 -0.3784921 0.8638914 13 Cs 1.6685966 -0.0183445 0.5718955 -0.1195332 1.1066458 -0.2458002 0.6517635 -0.3691317 1.3871933 14 Cs 1.5526760 -0.2853236 -0.4307290 -0.1378431 1.3926553 0.2551785 -0.3193000 0.3784921 0.8638914 15 Cs 1.6685966 0.0183445 0.5718955 0.1195332 1.1066458 0.2458002 0.6517635 0.3691317 1.3871933 16 Cs 1.0341257 0.0494217 -0.0714312 0.2475064 1.6112929 -0.0963307 -0.0464240 0.2085712 2.0861765 17 Pb -1.0694042 -0.3128131 0.0294252 -0.3179701 -1.3315927 0.0887772 -0.1607823 -0.3618214 -0.8087240 18 Pb -0.5492746 -0.0685448 0.5076872 -0.0747332 0.0172017 0.0769110 0.4927259 0.0774080 -0.2315712 19 Pb -1.0694042 0.3128131 0.0294252 0.3179701 -1.3315927 -0.0887772 -0.1607823 0.3618214 -0.8087240 20 Pb -1.3345402 -0.2805878 -0.4398825 0.1777187 -0.7209264 -0.4254496 -0.6177339 -0.4491443 -0.8770741 21 Pb -1.0694042 -0.3128131 0.0294252 -0.3179701 -1.3315927 0.0887772 -0.1607823 -0.3618214 -0.8087240 22 Pb -0.5796935 -0.4750204 0.0507206 0.2986665 -0.4615072 -0.6861573 -0.3006895 -0.7073596 0.1565778 23 Pb -0.5492746 -0.0685448 0.5076872 -0.0747332 0.0172017 0.0769110 0.4927259 0.0774080 -0.2315712 24 Pb 0.1545248 1.3148896 0.2485914 1.5279886 0.4361716 -0.2381126 0.4631117 0.2309112 -0.5989133 25 Pb -0.5035438 0.1741907 0.1149780 0.5646167 -0.3508803 0.9585294 0.1329530 0.3303531 -0.9777362 26 Pb -0.6458520 0.5278046 -0.2770877 0.1565891 -0.9717871 0.1916016 -0.7430264 0.4499195 -0.8743576 27 Pb -0.6458520 -0.5278046 -0.2770877 -0.1565891 -0.9717871 -0.1916016 -0.7430264 -0.4499195 -0.8743576 28 Pb -1.3345402 -0.2805878 -0.4398825 0.1777187 -0.7209264 -0.4254496 -0.6177339 -0.4491443 -0.8770741 29 Pb -0.5035438 -0.1741907 0.1149780 -0.5646167 -0.3508803 -0.9585294 0.1329530 -0.3303531 -0.9777362 30 Pb -0.5796935 0.4750204 0.0507206 -0.2986665 -0.4615072 0.6861573 -0.3006895 0.7073596 0.1565778 31 Pb -0.6458520 -0.5278046 -0.2770877 -0.1565891 -0.9717871 -0.1916016 -0.7430264 -0.4499195 -0.8743576 32 Pb 0.1545248 1.3148896 0.2485914 1.5279886 0.4361716 -0.2381126 0.4631117 0.2309112 -0.5989133 33 Pb -0.5796935 -0.4750204 0.0507206 0.2986665 -0.4615072 -0.6861573 -0.3006895 -0.7073596 0.1565778 34 Pb -1.0694042 0.3128131 0.0294252 0.3179701 -1.3315927 -0.0887772 -0.1607823 0.3618214 -0.8087240 35 Pb -0.6458520 0.5278046 -0.2770877 0.1565891 -0.9717871 0.1916016 -0.7430264 0.4499195 -0.8743576 36 Pb -1.6145783 -0.3898605 -0.2180810 -0.5862562 -1.5524842 0.1107930 0.3685828 -0.0609617 -0.9652242 37 Pb -0.5796935 0.4750204 0.0507206 -0.2986665 -0.4615072 0.6861573 -0.3006895 0.7073596 0.1565778 38 Pb -1.3345402 0.2805878 -0.4398825 -0.1777187 -0.7209264 0.4254496 -0.6177339 0.4491443 -0.8770741 39 Pb -0.5035438 -0.1741907 0.1149780 -0.5646167 -0.3508803 -0.9585294 0.1329530 -0.3303531 -0.9777362 40 Pb -0.5492746 0.0685448 0.5076872 0.0747332 0.0172017 -0.0769110 0.4927259 -0.0774080 -0.2315712 41 Pb 0.1545248 -1.3148896 0.2485914 -1.5279886 0.4361716 0.2381126 0.4631117 -0.2309112 -0.5989133 42 Pb -0.5035438 0.1741907 0.1149780 0.5646167 -0.3508803 0.9585294 0.1329530 0.3303531 -0.9777362 43 Pb -0.2745168 0.1433685 -0.1130227 0.3222939 -0.2919154 0.2005713 -0.0277670 0.2004858 -0.2757493 44 Pb -0.2745168 0.1433685 -0.1130227 0.3222939 -0.2919154 0.2005713 -0.0277670 0.2004858 -0.2757493 45 Pb -1.6145783 0.3898605 -0.2180810 0.5862562 -1.5524842 -0.1107930 0.3685828 0.0609617 -0.9652242 46 Pb -0.2745168 -0.1433685 -0.1130227 -0.3222939 -0.2919154 -0.2005713 -0.0277670 -0.2004858 -0.2757493 47 Pb 0.1545248 -1.3148896 0.2485914 -1.5279886 0.4361716 0.2381126 0.4631117 -0.2309112 -0.5989133 48 Pb -1.6145783 0.3898605 -0.2180810 0.5862562 -1.5524842 -0.1107930 0.3685828 0.0609617 -0.9652242 49 Pb -1.3345402 0.2805878 -0.4398825 -0.1777187 -0.7209264 0.4254496 -0.6177339 0.4491443 -0.8770741 50 Pb -1.6145783 -0.3898605 -0.2180810 -0.5862562 -1.5524842 0.1107930 0.3685828 -0.0609617 -0.9652242 51 Pb -0.5492746 0.0685448 0.5076872 0.0747332 0.0172017 -0.0769110 0.4927259 -0.0774080 -0.2315712 52 Pb -0.2745168 -0.1433685 -0.1130227 -0.3222939 -0.2919154 -0.2005713 -0.0277670 -0.2004858 -0.2757493 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 24492/24492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 6240 Number of blocks in projector: 6240 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: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1352 / 1352 (1) 326 eigenvectors found. (1) Complementary block size: 78 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1352 / 1352 (1) 326 eigenvectors found. (1) Complementary block size: 78 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1352 / 1352 (1) 339 eigenvectors found. (1) Complementary block size: 59 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 728 Use submatrix version of eigh solver. (1) Block: 500 / 728 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 728 / 728 (1) 215 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 728 Use submatrix version of eigh solver. (1) Block: 500 / 728 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 728 / 728 (1) 215 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 728 Use submatrix version of eigh solver. (1) Block: 500 / 728 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 728 / 728 (1) 215 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. Tree of FC basis block matrices: - (6240, 6124), data: False |-- (728, 715), data: False |-- (728, 13), data: (728, 26) @ (26, 13) |-- (228, 215), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (728, 715), data: False |-- (728, 13), data: (728, 26) @ (26, 13) |-- (228, 215), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (728, 715), data: False |-- (728, 13), data: (728, 26) @ (26, 13) |-- (228, 215), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (1352, 1327), data: False |-- (1352, 34), data: (1352, 59) @ (59, 34) |-- (352, 339), data: True |-- (500, 479), data: False |-- (500, 17), data: (500, 38) @ (38, 17) |-- (250, 233), data: True |-- (250, 229), data: True |-- (500, 475), data: False |-- (500, 23), data: (500, 48) @ (48, 23) |-- (250, 227), data: True |-- (250, 225), data: True |-- (1352, 1326), data: False |-- (1352, 52), data: (1352, 78) @ (78, 52) |-- (352, 326), data: True |-- (500, 474), data: False |-- (500, 23), data: (500, 49) @ (49, 23) |-- (250, 227), data: True |-- (250, 224), data: True |-- (500, 474), data: False |-- (500, 20), data: (500, 46) @ (46, 20) |-- (250, 230), data: True |-- (250, 224), data: True |-- (1352, 1326), data: False |-- (1352, 52), data: (1352, 78) @ (78, 52) |-- (352, 326), data: True |-- (500, 474), data: False |-- (500, 23), data: (500, 49) @ (49, 23) |-- (250, 227), data: True |-- (250, 224), data: True |-- (500, 474), data: False |-- (500, 20), data: (500, 46) @ (46, 20) |-- (250, 230), data: True |-- (250, 224), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1600 - Time: 1.527 Solver_block: 200 / 1600 - Time: 1.288 Solver_block: 300 / 1600 - Time: 1.296 Solver_block: 400 / 1600 - Time: 1.293 Solver_block: 500 / 1600 - Time: 1.300 Solver_block: 600 / 1600 - Time: 1.304 Solver_block: 700 / 1600 - Time: 1.309 Solver_block: 800 / 1600 - Time: 1.288 Solver_block: 900 / 1600 - Time: 1.297 Solver_block: 1000 / 1600 - Time: 1.306 Solver_block: 1100 / 1600 - Time: 1.306 Solver_block: 1200 / 1600 - Time: 1.297 Solver_block: 1300 / 1600 - Time: 1.294 Solver_block: 1400 / 1600 - Time: 1.287 Solver_block: 1500 / 1600 - Time: 1.291 Solver_block: 1600 / 1600 - Time: 1.288 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.572 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 312/312 Permutation basis: 24492/24492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 6240 Number of blocks in projector: 6240 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: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1352 / 1352 (1) 326 eigenvectors found. (1) Complementary block size: 78 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1352 / 1352 (1) 326 eigenvectors found. (1) Complementary block size: 78 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1352 Use submatrix version of eigh solver. (1) Block: 500 / 1352 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1000 / 1352 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1352 / 1352 (1) 339 eigenvectors found. (1) Complementary block size: 59 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 728 Use submatrix version of eigh solver. (1) Block: 500 / 728 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 728 / 728 (1) 215 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 728 Use submatrix version of eigh solver. (1) Block: 500 / 728 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 728 / 728 (1) 215 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 728 Use submatrix version of eigh solver. (1) Block: 500 / 728 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 728 / 728 (1) 215 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. Tree of FC basis block matrices: - (6240, 6124), data: False |-- (728, 715), data: False |-- (728, 13), data: (728, 26) @ (26, 13) |-- (228, 215), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (728, 715), data: False |-- (728, 13), data: (728, 26) @ (26, 13) |-- (228, 215), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (728, 715), data: False |-- (728, 13), data: (728, 26) @ (26, 13) |-- (228, 215), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (1352, 1327), data: False |-- (1352, 34), data: (1352, 59) @ (59, 34) |-- (352, 339), data: True |-- (500, 479), data: False |-- (500, 17), data: (500, 38) @ (38, 17) |-- (250, 233), data: True |-- (250, 229), data: True |-- (500, 475), data: False |-- (500, 23), data: (500, 48) @ (48, 23) |-- (250, 227), data: True |-- (250, 225), data: True |-- (1352, 1326), data: False |-- (1352, 52), data: (1352, 78) @ (78, 52) |-- (352, 326), data: True |-- (500, 474), data: False |-- (500, 23), data: (500, 49) @ (49, 23) |-- (250, 227), data: True |-- (250, 224), data: True |-- (500, 474), data: False |-- (500, 20), data: (500, 46) @ (46, 20) |-- (250, 230), data: True |-- (250, 224), data: True |-- (1352, 1326), data: False |-- (1352, 52), data: (1352, 78) @ (78, 52) |-- (352, 326), data: True |-- (500, 474), data: False |-- (500, 23), data: (500, 49) @ (49, 23) |-- (250, 227), data: True |-- (250, 224), data: True |-- (500, 474), data: False |-- (500, 20), data: (500, 46) @ (46, 20) |-- (250, 230), data: True |-- (250, 224), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:49:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:49:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.937371530364723 0.000000000000000 0.000000000000000 b 0.000000000000000 14.600891689999997 0.000000000000000 c -7.319659106481348 0.000000000000000 15.384159098229240 Atomic positions (fractional): 1 Cs 0.63106634044975 0.26500810154620 0.11801368154608 132.905 2 Cs 0.76637770361707 0.53849422321983 0.50975931226513 132.905 3 Cs 0.27224549736310 0.06535995596950 0.65732474476636 132.905 4 Cs 0.23362229638293 0.46150577678017 0.49024068773487 132.905 5 Cs 0.20993892790290 0.73298236755305 0.09887413720512 132.905 6 Cs 0.63106634044975 0.23499189845380 0.61801368154608 132.905 7 Cs 0.23362229638293 0.03849422321983 0.99024068773487 132.905 8 Cs 0.79006107209710 0.23298236755305 0.40112586279488 132.905 9 Cs 0.72775450263690 0.56535995596950 0.84267525523364 132.905 10 Cs 0.79006107209710 0.26701763244695 0.90112586279488 132.905 11 Cs 0.20993892790290 0.76701763244695 0.59887413720512 132.905 12 Cs 0.27224549736310 0.43464004403050 0.15732474476636 132.905 13 Cs 0.36893365955025 0.73499189845380 0.88198631845392 132.905 14 Cs 0.72775450263690 0.93464004403050 0.34267525523364 132.905 15 Cs 0.36893365955025 0.76500810154620 0.38198631845392 132.905 16 Cs 0.76637770361707 0.96150577678017 0.00975931226513 132.905 17 Pb 0.39199379334360 0.29493257783473 0.36637804582023 207.200 18 Pb 0.82375414476557 0.01537886649351 0.59576865630972 207.200 19 Pb 0.60800620665641 0.79493257783474 0.13362195417977 207.200 20 Pb 0.94136405227994 0.39856266307188 0.75731384271984 207.200 21 Pb 0.60800620665641 0.70506742216526 0.63362195417977 207.200 22 Pb 0.45836089092276 0.08220801419089 0.40798843330926 207.200 23 Pb 0.17624585523443 0.98462113350649 0.40423134369028 207.200 24 Pb 0.19509046980301 0.99241221248729 0.22466691790456 207.200 25 Pb 0.04497600842730 0.19302218906066 0.77086651095048 207.200 26 Pb 0.94709679659260 0.82105429001714 0.87513643392034 207.200 27 Pb 0.94709679659260 0.67894570998286 0.37513643392034 207.200 28 Pb 0.05863594772006 0.60143733692812 0.24268615728016 207.200 29 Pb 0.95502399157270 0.69302218906066 0.72913348904952 207.200 30 Pb 0.54163910907724 0.58220801419089 0.09201156669073 207.200 31 Pb 0.05290320340740 0.32105429001714 0.62486356607966 207.200 32 Pb 0.80490953019699 0.00758778751271 0.77533308209544 207.200 33 Pb 0.54163910907724 0.91779198580911 0.59201156669073 207.200 34 Pb 0.39199379334360 0.20506742216526 0.86637804582023 207.200 35 Pb 0.05290320340740 0.17894570998286 0.12486356607966 207.200 36 Pb 0.39508301342354 0.16166611940233 0.22427562756741 207.200 37 Pb 0.45836089092276 0.41779198580911 0.90798843330927 207.200 38 Pb 0.94136405227994 0.10143733692812 0.25731384271984 207.200 39 Pb 0.04497600842730 0.30697781093934 0.27086651095048 207.200 40 Pb 0.82375414476557 0.48462113350649 0.09576865630973 207.200 41 Pb 0.19509046980301 0.50758778751271 0.72466691790456 207.200 42 Pb 0.95502399157270 0.80697781093934 0.22913348904952 207.200 43 Pb 0.19790961210919 0.30689068158336 0.94244020901587 207.200 44 Pb 0.80209038789081 0.69310931841664 0.05755979098414 207.200 45 Pb 0.39508301342354 0.33833388059767 0.72427562756741 207.200 46 Pb 0.19790961210919 0.19310931841664 0.44244020901587 207.200 47 Pb 0.80490953019699 0.49241221248729 0.27533308209544 207.200 48 Pb 0.60491698657646 0.66166611940233 0.27572437243259 207.200 49 Pb 0.05863594772006 0.89856266307188 0.74268615728016 207.200 50 Pb 0.60491698657646 0.83833388059767 0.77572437243259 207.200 51 Pb 0.17624585523443 0.51537886649351 0.90423134369028 207.200 52 Pb 0.80209038789081 0.80689068158336 0.55755979098413 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.874743060729447 0.000000000000000 0.000000000000000 b 0.000000000000000 14.600891689999997 0.000000000000000 c -7.319659106481348 0.000000000000000 15.384159098229240 Atomic positions (fractional): 1 Cs 0.31553317022487 0.26500810154620 0.11801368154608 132.905 > 1 2 Cs 0.81553317022487 0.26500810154620 0.11801368154608 132.905 > 1 3 Cs 0.38318885180854 0.53849422321983 0.50975931226513 132.905 > 3 4 Cs 0.88318885180854 0.53849422321983 0.50975931226513 132.905 > 3 5 Cs 0.13612274868155 0.06535995596950 0.65732474476636 132.905 > 5 6 Cs 0.63612274868155 0.06535995596950 0.65732474476636 132.905 > 5 7 Cs 0.11681114819146 0.46150577678017 0.49024068773487 132.905 > 7 8 Cs 0.61681114819146 0.46150577678017 0.49024068773487 132.905 > 7 9 Cs 0.10496946395145 0.73298236755305 0.09887413720512 132.905 > 9 10 Cs 0.60496946395145 0.73298236755305 0.09887413720512 132.905 > 9 11 Cs 0.31553317022487 0.23499189845380 0.61801368154608 132.905 > 11 12 Cs 0.81553317022487 0.23499189845380 0.61801368154608 132.905 > 11 13 Cs 0.11681114819146 0.03849422321983 0.99024068773487 132.905 > 13 14 Cs 0.61681114819146 0.03849422321983 0.99024068773487 132.905 > 13 15 Cs 0.39503053604855 0.23298236755305 0.40112586279488 132.905 > 15 16 Cs 0.89503053604855 0.23298236755305 0.40112586279488 132.905 > 15 17 Cs 0.36387725131845 0.56535995596950 0.84267525523364 132.905 > 17 18 Cs 0.86387725131845 0.56535995596950 0.84267525523364 132.905 > 17 19 Cs 0.39503053604855 0.26701763244695 0.90112586279488 132.905 > 19 20 Cs 0.89503053604855 0.26701763244695 0.90112586279488 132.905 > 19 21 Cs 0.10496946395145 0.76701763244695 0.59887413720512 132.905 > 21 22 Cs 0.60496946395145 0.76701763244695 0.59887413720512 132.905 > 21 23 Cs 0.13612274868155 0.43464004403050 0.15732474476636 132.905 > 23 24 Cs 0.63612274868155 0.43464004403050 0.15732474476636 132.905 > 23 25 Cs 0.18446682977512 0.73499189845380 0.88198631845392 132.905 > 25 26 Cs 0.68446682977512 0.73499189845380 0.88198631845392 132.905 > 25 27 Cs 0.36387725131845 0.93464004403050 0.34267525523364 132.905 > 27 28 Cs 0.86387725131845 0.93464004403050 0.34267525523364 132.905 > 27 29 Cs 0.18446682977512 0.76500810154620 0.38198631845392 132.905 > 29 30 Cs 0.68446682977512 0.76500810154620 0.38198631845392 132.905 > 29 31 Cs 0.38318885180854 0.96150577678017 0.00975931226513 132.905 > 31 32 Cs 0.88318885180854 0.96150577678017 0.00975931226513 132.905 > 31 33 Pb 0.19599689667180 0.29493257783473 0.36637804582023 207.200 > 33 34 Pb 0.69599689667180 0.29493257783473 0.36637804582023 207.200 > 33 35 Pb 0.41187707238279 0.01537886649351 0.59576865630972 207.200 > 35 36 Pb 0.91187707238279 0.01537886649351 0.59576865630972 207.200 > 35 37 Pb 0.30400310332820 0.79493257783474 0.13362195417977 207.200 > 37 38 Pb 0.80400310332820 0.79493257783474 0.13362195417977 207.200 > 37 39 Pb 0.47068202613997 0.39856266307188 0.75731384271984 207.200 > 39 40 Pb 0.97068202613997 0.39856266307188 0.75731384271984 207.200 > 39 41 Pb 0.30400310332820 0.70506742216526 0.63362195417977 207.200 > 41 42 Pb 0.80400310332820 0.70506742216526 0.63362195417977 207.200 > 41 43 Pb 0.22918044546138 0.08220801419089 0.40798843330926 207.200 > 43 44 Pb 0.72918044546138 0.08220801419089 0.40798843330926 207.200 > 43 45 Pb 0.08812292761721 0.98462113350649 0.40423134369028 207.200 > 45 46 Pb 0.58812292761721 0.98462113350649 0.40423134369028 207.200 > 45 47 Pb 0.09754523490151 0.99241221248729 0.22466691790456 207.200 > 47 48 Pb 0.59754523490151 0.99241221248729 0.22466691790456 207.200 > 47 49 Pb 0.02248800421365 0.19302218906066 0.77086651095048 207.200 > 49 50 Pb 0.52248800421365 0.19302218906066 0.77086651095048 207.200 > 49 51 Pb 0.47354839829630 0.82105429001714 0.87513643392034 207.200 > 51 52 Pb 0.97354839829630 0.82105429001714 0.87513643392034 207.200 > 51 53 Pb 0.47354839829630 0.67894570998286 0.37513643392034 207.200 > 53 54 Pb 0.97354839829630 0.67894570998286 0.37513643392034 207.200 > 53 55 Pb 0.02931797386003 0.60143733692812 0.24268615728016 207.200 > 55 56 Pb 0.52931797386003 0.60143733692812 0.24268615728016 207.200 > 55 57 Pb 0.47751199578635 0.69302218906066 0.72913348904952 207.200 > 57 58 Pb 0.97751199578635 0.69302218906066 0.72913348904952 207.200 > 57 59 Pb 0.27081955453862 0.58220801419089 0.09201156669073 207.200 > 59 60 Pb 0.77081955453862 0.58220801419089 0.09201156669073 207.200 > 59 61 Pb 0.02645160170370 0.32105429001714 0.62486356607966 207.200 > 61 62 Pb 0.52645160170370 0.32105429001714 0.62486356607966 207.200 > 61 63 Pb 0.40245476509849 0.00758778751271 0.77533308209544 207.200 > 63 64 Pb 0.90245476509849 0.00758778751271 0.77533308209544 207.200 > 63 65 Pb 0.27081955453862 0.91779198580911 0.59201156669073 207.200 > 65 66 Pb 0.77081955453862 0.91779198580911 0.59201156669073 207.200 > 65 67 Pb 0.19599689667180 0.20506742216526 0.86637804582023 207.200 > 67 68 Pb 0.69599689667180 0.20506742216526 0.86637804582023 207.200 > 67 69 Pb 0.02645160170370 0.17894570998286 0.12486356607966 207.200 > 69 70 Pb 0.52645160170370 0.17894570998286 0.12486356607966 207.200 > 69 71 Pb 0.19754150671177 0.16166611940233 0.22427562756741 207.200 > 71 72 Pb 0.69754150671177 0.16166611940233 0.22427562756741 207.200 > 71 73 Pb 0.22918044546138 0.41779198580911 0.90798843330927 207.200 > 73 74 Pb 0.72918044546138 0.41779198580911 0.90798843330927 207.200 > 73 75 Pb 0.47068202613997 0.10143733692812 0.25731384271984 207.200 > 75 76 Pb 0.97068202613997 0.10143733692812 0.25731384271984 207.200 > 75 77 Pb 0.02248800421365 0.30697781093934 0.27086651095048 207.200 > 77 78 Pb 0.52248800421365 0.30697781093934 0.27086651095048 207.200 > 77 79 Pb 0.41187707238279 0.48462113350649 0.09576865630973 207.200 > 79 80 Pb 0.91187707238279 0.48462113350649 0.09576865630973 207.200 > 79 81 Pb 0.09754523490151 0.50758778751271 0.72466691790456 207.200 > 81 82 Pb 0.59754523490151 0.50758778751271 0.72466691790456 207.200 > 81 83 Pb 0.47751199578635 0.80697781093934 0.22913348904952 207.200 > 83 84 Pb 0.97751199578635 0.80697781093934 0.22913348904952 207.200 > 83 85 Pb 0.09895480605460 0.30689068158336 0.94244020901587 207.200 > 85 86 Pb 0.59895480605460 0.30689068158336 0.94244020901587 207.200 > 85 87 Pb 0.40104519394540 0.69310931841664 0.05755979098414 207.200 > 87 88 Pb 0.90104519394540 0.69310931841664 0.05755979098414 207.200 > 87 89 Pb 0.19754150671177 0.33833388059767 0.72427562756741 207.200 > 89 90 Pb 0.69754150671177 0.33833388059767 0.72427562756741 207.200 > 89 91 Pb 0.09895480605460 0.19310931841664 0.44244020901587 207.200 > 91 92 Pb 0.59895480605460 0.19310931841664 0.44244020901587 207.200 > 91 93 Pb 0.40245476509849 0.49241221248729 0.27533308209544 207.200 > 93 94 Pb 0.90245476509849 0.49241221248729 0.27533308209544 207.200 > 93 95 Pb 0.30245849328823 0.66166611940233 0.27572437243259 207.200 > 95 96 Pb 0.80245849328823 0.66166611940233 0.27572437243259 207.200 > 95 97 Pb 0.02931797386003 0.89856266307188 0.74268615728016 207.200 > 97 98 Pb 0.52931797386003 0.89856266307188 0.74268615728016 207.200 > 97 99 Pb 0.30245849328823 0.83833388059767 0.77572437243259 207.200 > 99 100 Pb 0.80245849328823 0.83833388059767 0.77572437243259 207.200 > 99 101 Pb 0.08812292761721 0.51537886649351 0.90423134369028 207.200 > 101 102 Pb 0.58812292761721 0.51537886649351 0.90423134369028 207.200 > 101 103 Pb 0.40104519394540 0.80689068158336 0.55755979098413 207.200 > 103 104 Pb 0.90104519394540 0.80689068158336 0.55755979098413 207.200 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2522705 0.0000000 1.2337097 0.0000000 14.4051831 0.0000000 1.2330116 0.0000000 12.4721214 -------------------------- Born effective charges -------------------------- 1 Cs 1.6685966 -0.0183445 0.5718955 -0.1195332 1.1066458 -0.2458002 0.6517635 -0.3691317 1.3871933 2 Cs 1.0341257 -0.0494217 -0.0714312 -0.2475064 1.6112929 0.0963307 -0.0464240 -0.2085712 2.0861765 3 Cs 1.5526760 -0.2853236 -0.4307290 -0.1378431 1.3926553 0.2551785 -0.3193000 0.3784921 0.8638914 4 Cs 1.0341257 -0.0494217 -0.0714312 -0.2475064 1.6112929 0.0963307 -0.0464240 -0.2085712 2.0861765 5 Cs 2.1614805 -0.1183208 0.0269363 -0.1774173 1.1171259 -0.1053155 0.1065860 0.0323394 1.1155109 6 Cs 1.6685966 0.0183445 0.5718955 0.1195332 1.1066458 0.2458002 0.6517635 0.3691317 1.3871933 7 Cs 1.0341257 0.0494217 -0.0714312 0.2475064 1.6112929 -0.0963307 -0.0464240 0.2085712 2.0861765 8 Cs 2.1614805 0.1183208 0.0269363 0.1774173 1.1171259 0.1053155 0.1065860 -0.0323394 1.1155109 9 Cs 1.5526760 0.2853236 -0.4307290 0.1378431 1.3926553 -0.2551785 -0.3193000 -0.3784921 0.8638914 10 Cs 2.1614805 -0.1183208 0.0269363 -0.1774173 1.1171259 -0.1053155 0.1065860 0.0323394 1.1155109 11 Cs 2.1614805 0.1183208 0.0269363 0.1774173 1.1171259 0.1053155 0.1065860 -0.0323394 1.1155109 12 Cs 1.5526760 0.2853236 -0.4307290 0.1378431 1.3926553 -0.2551785 -0.3193000 -0.3784921 0.8638914 13 Cs 1.6685966 -0.0183445 0.5718955 -0.1195332 1.1066458 -0.2458002 0.6517635 -0.3691317 1.3871933 14 Cs 1.5526760 -0.2853236 -0.4307290 -0.1378431 1.3926553 0.2551785 -0.3193000 0.3784921 0.8638914 15 Cs 1.6685966 0.0183445 0.5718955 0.1195332 1.1066458 0.2458002 0.6517635 0.3691317 1.3871933 16 Cs 1.0341257 0.0494217 -0.0714312 0.2475064 1.6112929 -0.0963307 -0.0464240 0.2085712 2.0861765 17 Pb -1.0694042 -0.3128131 0.0294252 -0.3179701 -1.3315927 0.0887772 -0.1607823 -0.3618214 -0.8087240 18 Pb -0.5492746 -0.0685448 0.5076872 -0.0747332 0.0172017 0.0769110 0.4927259 0.0774080 -0.2315712 19 Pb -1.0694042 0.3128131 0.0294252 0.3179701 -1.3315927 -0.0887772 -0.1607823 0.3618214 -0.8087240 20 Pb -1.3345402 -0.2805878 -0.4398825 0.1777187 -0.7209264 -0.4254496 -0.6177339 -0.4491443 -0.8770741 21 Pb -1.0694042 -0.3128131 0.0294252 -0.3179701 -1.3315927 0.0887772 -0.1607823 -0.3618214 -0.8087240 22 Pb -0.5796935 -0.4750204 0.0507206 0.2986665 -0.4615072 -0.6861573 -0.3006895 -0.7073596 0.1565778 23 Pb -0.5492746 -0.0685448 0.5076872 -0.0747332 0.0172017 0.0769110 0.4927259 0.0774080 -0.2315712 24 Pb 0.1545248 1.3148896 0.2485914 1.5279886 0.4361716 -0.2381126 0.4631117 0.2309112 -0.5989133 25 Pb -0.5035438 0.1741907 0.1149780 0.5646167 -0.3508803 0.9585294 0.1329530 0.3303531 -0.9777362 26 Pb -0.6458520 0.5278046 -0.2770877 0.1565891 -0.9717871 0.1916016 -0.7430264 0.4499195 -0.8743576 27 Pb -0.6458520 -0.5278046 -0.2770877 -0.1565891 -0.9717871 -0.1916016 -0.7430264 -0.4499195 -0.8743576 28 Pb -1.3345402 -0.2805878 -0.4398825 0.1777187 -0.7209264 -0.4254496 -0.6177339 -0.4491443 -0.8770741 29 Pb -0.5035438 -0.1741907 0.1149780 -0.5646167 -0.3508803 -0.9585294 0.1329530 -0.3303531 -0.9777362 30 Pb -0.5796935 0.4750204 0.0507206 -0.2986665 -0.4615072 0.6861573 -0.3006895 0.7073596 0.1565778 31 Pb -0.6458520 -0.5278046 -0.2770877 -0.1565891 -0.9717871 -0.1916016 -0.7430264 -0.4499195 -0.8743576 32 Pb 0.1545248 1.3148896 0.2485914 1.5279886 0.4361716 -0.2381126 0.4631117 0.2309112 -0.5989133 33 Pb -0.5796935 -0.4750204 0.0507206 0.2986665 -0.4615072 -0.6861573 -0.3006895 -0.7073596 0.1565778 34 Pb -1.0694042 0.3128131 0.0294252 0.3179701 -1.3315927 -0.0887772 -0.1607823 0.3618214 -0.8087240 35 Pb -0.6458520 0.5278046 -0.2770877 0.1565891 -0.9717871 0.1916016 -0.7430264 0.4499195 -0.8743576 36 Pb -1.6145783 -0.3898605 -0.2180810 -0.5862562 -1.5524842 0.1107930 0.3685828 -0.0609617 -0.9652242 37 Pb -0.5796935 0.4750204 0.0507206 -0.2986665 -0.4615072 0.6861573 -0.3006895 0.7073596 0.1565778 38 Pb -1.3345402 0.2805878 -0.4398825 -0.1777187 -0.7209264 0.4254496 -0.6177339 0.4491443 -0.8770741 39 Pb -0.5035438 -0.1741907 0.1149780 -0.5646167 -0.3508803 -0.9585294 0.1329530 -0.3303531 -0.9777362 40 Pb -0.5492746 0.0685448 0.5076872 0.0747332 0.0172017 -0.0769110 0.4927259 -0.0774080 -0.2315712 41 Pb 0.1545248 -1.3148896 0.2485914 -1.5279886 0.4361716 0.2381126 0.4631117 -0.2309112 -0.5989133 42 Pb -0.5035438 0.1741907 0.1149780 0.5646167 -0.3508803 0.9585294 0.1329530 0.3303531 -0.9777362 43 Pb -0.2745168 0.1433685 -0.1130227 0.3222939 -0.2919154 0.2005713 -0.0277670 0.2004858 -0.2757493 44 Pb -0.2745168 0.1433685 -0.1130227 0.3222939 -0.2919154 0.2005713 -0.0277670 0.2004858 -0.2757493 45 Pb -1.6145783 0.3898605 -0.2180810 0.5862562 -1.5524842 -0.1107930 0.3685828 0.0609617 -0.9652242 46 Pb -0.2745168 -0.1433685 -0.1130227 -0.3222939 -0.2919154 -0.2005713 -0.0277670 -0.2004858 -0.2757493 47 Pb 0.1545248 -1.3148896 0.2485914 -1.5279886 0.4361716 0.2381126 0.4631117 -0.2309112 -0.5989133 48 Pb -1.6145783 0.3898605 -0.2180810 0.5862562 -1.5524842 -0.1107930 0.3685828 0.0609617 -0.9652242 49 Pb -1.3345402 0.2805878 -0.4398825 -0.1777187 -0.7209264 0.4254496 -0.6177339 0.4491443 -0.8770741 50 Pb -1.6145783 -0.3898605 -0.2180810 -0.5862562 -1.5524842 0.1107930 0.3685828 -0.0609617 -0.9652242 51 Pb -0.5492746 0.0685448 0.5076872 0.0747332 0.0172017 -0.0769110 0.4927259 -0.0774080 -0.2315712 52 Pb -0.2745168 -0.1433685 -0.1130227 -0.3222939 -0.2919154 -0.2005713 -0.0277670 -0.2004858 -0.2757493 ---------------------------------------------------------------------------- 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 3, 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 5, 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 9, 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 35, 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 39, 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 43, 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 47, 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 51, 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 71, 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Computing fc3[ 85, 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] [-0.0043 0.0000 0.0090] [ 0.0043 0.0000 -0.0090] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (yyy) -0.00000005 (yyy) -0.00000005 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000013 (xy) 0.00000013 (xy) 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 19:50:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:50:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.937371530364723 0.000000000000000 0.000000000000000 b 0.000000000000000 14.600891689999997 0.000000000000000 c -7.319659106481348 0.000000000000000 15.384159098229240 Atomic positions (fractional): 1 Cs 0.63106634044975 0.26500810154620 0.11801368154608 132.905 2 Cs 0.76637770361707 0.53849422321983 0.50975931226513 132.905 3 Cs 0.27224549736310 0.06535995596950 0.65732474476636 132.905 4 Cs 0.23362229638293 0.46150577678017 0.49024068773487 132.905 5 Cs 0.20993892790290 0.73298236755305 0.09887413720512 132.905 6 Cs 0.63106634044975 0.23499189845380 0.61801368154608 132.905 7 Cs 0.23362229638293 0.03849422321983 0.99024068773487 132.905 8 Cs 0.79006107209710 0.23298236755305 0.40112586279488 132.905 9 Cs 0.72775450263690 0.56535995596950 0.84267525523364 132.905 10 Cs 0.79006107209710 0.26701763244695 0.90112586279488 132.905 11 Cs 0.20993892790290 0.76701763244695 0.59887413720512 132.905 12 Cs 0.27224549736310 0.43464004403050 0.15732474476636 132.905 13 Cs 0.36893365955025 0.73499189845380 0.88198631845392 132.905 14 Cs 0.72775450263690 0.93464004403050 0.34267525523364 132.905 15 Cs 0.36893365955025 0.76500810154620 0.38198631845392 132.905 16 Cs 0.76637770361707 0.96150577678017 0.00975931226513 132.905 17 Pb 0.39199379334360 0.29493257783473 0.36637804582023 207.200 18 Pb 0.82375414476557 0.01537886649351 0.59576865630972 207.200 19 Pb 0.60800620665641 0.79493257783474 0.13362195417977 207.200 20 Pb 0.94136405227994 0.39856266307188 0.75731384271984 207.200 21 Pb 0.60800620665641 0.70506742216526 0.63362195417977 207.200 22 Pb 0.45836089092276 0.08220801419089 0.40798843330926 207.200 23 Pb 0.17624585523443 0.98462113350649 0.40423134369028 207.200 24 Pb 0.19509046980301 0.99241221248729 0.22466691790456 207.200 25 Pb 0.04497600842730 0.19302218906066 0.77086651095048 207.200 26 Pb 0.94709679659260 0.82105429001714 0.87513643392034 207.200 27 Pb 0.94709679659260 0.67894570998286 0.37513643392034 207.200 28 Pb 0.05863594772006 0.60143733692812 0.24268615728016 207.200 29 Pb 0.95502399157270 0.69302218906066 0.72913348904952 207.200 30 Pb 0.54163910907724 0.58220801419089 0.09201156669073 207.200 31 Pb 0.05290320340740 0.32105429001714 0.62486356607966 207.200 32 Pb 0.80490953019699 0.00758778751271 0.77533308209544 207.200 33 Pb 0.54163910907724 0.91779198580911 0.59201156669073 207.200 34 Pb 0.39199379334360 0.20506742216526 0.86637804582023 207.200 35 Pb 0.05290320340740 0.17894570998286 0.12486356607966 207.200 36 Pb 0.39508301342354 0.16166611940233 0.22427562756741 207.200 37 Pb 0.45836089092276 0.41779198580911 0.90798843330927 207.200 38 Pb 0.94136405227994 0.10143733692812 0.25731384271984 207.200 39 Pb 0.04497600842730 0.30697781093934 0.27086651095048 207.200 40 Pb 0.82375414476557 0.48462113350649 0.09576865630973 207.200 41 Pb 0.19509046980301 0.50758778751271 0.72466691790456 207.200 42 Pb 0.95502399157270 0.80697781093934 0.22913348904952 207.200 43 Pb 0.19790961210919 0.30689068158336 0.94244020901587 207.200 44 Pb 0.80209038789081 0.69310931841664 0.05755979098414 207.200 45 Pb 0.39508301342354 0.33833388059767 0.72427562756741 207.200 46 Pb 0.19790961210919 0.19310931841664 0.44244020901587 207.200 47 Pb 0.80490953019699 0.49241221248729 0.27533308209544 207.200 48 Pb 0.60491698657646 0.66166611940233 0.27572437243259 207.200 49 Pb 0.05863594772006 0.89856266307188 0.74268615728016 207.200 50 Pb 0.60491698657646 0.83833388059767 0.77572437243259 207.200 51 Pb 0.17624585523443 0.51537886649351 0.90423134369028 207.200 52 Pb 0.80209038789081 0.80689068158336 0.55755979098413 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.874743060729447 0.000000000000000 0.000000000000000 b 0.000000000000000 14.600891689999997 0.000000000000000 c -7.319659106481348 0.000000000000000 15.384159098229240 Atomic positions (fractional): 1 Cs 0.31553317022487 0.26500810154620 0.11801368154608 132.905 > 1 2 Cs 0.81553317022487 0.26500810154620 0.11801368154608 132.905 > 1 3 Cs 0.38318885180854 0.53849422321983 0.50975931226513 132.905 > 3 4 Cs 0.88318885180854 0.53849422321983 0.50975931226513 132.905 > 3 5 Cs 0.13612274868155 0.06535995596950 0.65732474476636 132.905 > 5 6 Cs 0.63612274868155 0.06535995596950 0.65732474476636 132.905 > 5 7 Cs 0.11681114819146 0.46150577678017 0.49024068773487 132.905 > 7 8 Cs 0.61681114819146 0.46150577678017 0.49024068773487 132.905 > 7 9 Cs 0.10496946395145 0.73298236755305 0.09887413720512 132.905 > 9 10 Cs 0.60496946395145 0.73298236755305 0.09887413720512 132.905 > 9 11 Cs 0.31553317022487 0.23499189845380 0.61801368154608 132.905 > 11 12 Cs 0.81553317022487 0.23499189845380 0.61801368154608 132.905 > 11 13 Cs 0.11681114819146 0.03849422321983 0.99024068773487 132.905 > 13 14 Cs 0.61681114819146 0.03849422321983 0.99024068773487 132.905 > 13 15 Cs 0.39503053604855 0.23298236755305 0.40112586279488 132.905 > 15 16 Cs 0.89503053604855 0.23298236755305 0.40112586279488 132.905 > 15 17 Cs 0.36387725131845 0.56535995596950 0.84267525523364 132.905 > 17 18 Cs 0.86387725131845 0.56535995596950 0.84267525523364 132.905 > 17 19 Cs 0.39503053604855 0.26701763244695 0.90112586279488 132.905 > 19 20 Cs 0.89503053604855 0.26701763244695 0.90112586279488 132.905 > 19 21 Cs 0.10496946395145 0.76701763244695 0.59887413720512 132.905 > 21 22 Cs 0.60496946395145 0.76701763244695 0.59887413720512 132.905 > 21 23 Cs 0.13612274868155 0.43464004403050 0.15732474476636 132.905 > 23 24 Cs 0.63612274868155 0.43464004403050 0.15732474476636 132.905 > 23 25 Cs 0.18446682977512 0.73499189845380 0.88198631845392 132.905 > 25 26 Cs 0.68446682977512 0.73499189845380 0.88198631845392 132.905 > 25 27 Cs 0.36387725131845 0.93464004403050 0.34267525523364 132.905 > 27 28 Cs 0.86387725131845 0.93464004403050 0.34267525523364 132.905 > 27 29 Cs 0.18446682977512 0.76500810154620 0.38198631845392 132.905 > 29 30 Cs 0.68446682977512 0.76500810154620 0.38198631845392 132.905 > 29 31 Cs 0.38318885180854 0.96150577678017 0.00975931226513 132.905 > 31 32 Cs 0.88318885180854 0.96150577678017 0.00975931226513 132.905 > 31 33 Pb 0.19599689667180 0.29493257783473 0.36637804582023 207.200 > 33 34 Pb 0.69599689667180 0.29493257783473 0.36637804582023 207.200 > 33 35 Pb 0.41187707238279 0.01537886649351 0.59576865630972 207.200 > 35 36 Pb 0.91187707238279 0.01537886649351 0.59576865630972 207.200 > 35 37 Pb 0.30400310332820 0.79493257783474 0.13362195417977 207.200 > 37 38 Pb 0.80400310332820 0.79493257783474 0.13362195417977 207.200 > 37 39 Pb 0.47068202613997 0.39856266307188 0.75731384271984 207.200 > 39 40 Pb 0.97068202613997 0.39856266307188 0.75731384271984 207.200 > 39 41 Pb 0.30400310332820 0.70506742216526 0.63362195417977 207.200 > 41 42 Pb 0.80400310332820 0.70506742216526 0.63362195417977 207.200 > 41 43 Pb 0.22918044546138 0.08220801419089 0.40798843330926 207.200 > 43 44 Pb 0.72918044546138 0.08220801419089 0.40798843330926 207.200 > 43 45 Pb 0.08812292761721 0.98462113350649 0.40423134369028 207.200 > 45 46 Pb 0.58812292761721 0.98462113350649 0.40423134369028 207.200 > 45 47 Pb 0.09754523490151 0.99241221248729 0.22466691790456 207.200 > 47 48 Pb 0.59754523490151 0.99241221248729 0.22466691790456 207.200 > 47 49 Pb 0.02248800421365 0.19302218906066 0.77086651095048 207.200 > 49 50 Pb 0.52248800421365 0.19302218906066 0.77086651095048 207.200 > 49 51 Pb 0.47354839829630 0.82105429001714 0.87513643392034 207.200 > 51 52 Pb 0.97354839829630 0.82105429001714 0.87513643392034 207.200 > 51 53 Pb 0.47354839829630 0.67894570998286 0.37513643392034 207.200 > 53 54 Pb 0.97354839829630 0.67894570998286 0.37513643392034 207.200 > 53 55 Pb 0.02931797386003 0.60143733692812 0.24268615728016 207.200 > 55 56 Pb 0.52931797386003 0.60143733692812 0.24268615728016 207.200 > 55 57 Pb 0.47751199578635 0.69302218906066 0.72913348904952 207.200 > 57 58 Pb 0.97751199578635 0.69302218906066 0.72913348904952 207.200 > 57 59 Pb 0.27081955453862 0.58220801419089 0.09201156669073 207.200 > 59 60 Pb 0.77081955453862 0.58220801419089 0.09201156669073 207.200 > 59 61 Pb 0.02645160170370 0.32105429001714 0.62486356607966 207.200 > 61 62 Pb 0.52645160170370 0.32105429001714 0.62486356607966 207.200 > 61 63 Pb 0.40245476509849 0.00758778751271 0.77533308209544 207.200 > 63 64 Pb 0.90245476509849 0.00758778751271 0.77533308209544 207.200 > 63 65 Pb 0.27081955453862 0.91779198580911 0.59201156669073 207.200 > 65 66 Pb 0.77081955453862 0.91779198580911 0.59201156669073 207.200 > 65 67 Pb 0.19599689667180 0.20506742216526 0.86637804582023 207.200 > 67 68 Pb 0.69599689667180 0.20506742216526 0.86637804582023 207.200 > 67 69 Pb 0.02645160170370 0.17894570998286 0.12486356607966 207.200 > 69 70 Pb 0.52645160170370 0.17894570998286 0.12486356607966 207.200 > 69 71 Pb 0.19754150671177 0.16166611940233 0.22427562756741 207.200 > 71 72 Pb 0.69754150671177 0.16166611940233 0.22427562756741 207.200 > 71 73 Pb 0.22918044546138 0.41779198580911 0.90798843330927 207.200 > 73 74 Pb 0.72918044546138 0.41779198580911 0.90798843330927 207.200 > 73 75 Pb 0.47068202613997 0.10143733692812 0.25731384271984 207.200 > 75 76 Pb 0.97068202613997 0.10143733692812 0.25731384271984 207.200 > 75 77 Pb 0.02248800421365 0.30697781093934 0.27086651095048 207.200 > 77 78 Pb 0.52248800421365 0.30697781093934 0.27086651095048 207.200 > 77 79 Pb 0.41187707238279 0.48462113350649 0.09576865630973 207.200 > 79 80 Pb 0.91187707238279 0.48462113350649 0.09576865630973 207.200 > 79 81 Pb 0.09754523490151 0.50758778751271 0.72466691790456 207.200 > 81 82 Pb 0.59754523490151 0.50758778751271 0.72466691790456 207.200 > 81 83 Pb 0.47751199578635 0.80697781093934 0.22913348904952 207.200 > 83 84 Pb 0.97751199578635 0.80697781093934 0.22913348904952 207.200 > 83 85 Pb 0.09895480605460 0.30689068158336 0.94244020901587 207.200 > 85 86 Pb 0.59895480605460 0.30689068158336 0.94244020901587 207.200 > 85 87 Pb 0.40104519394540 0.69310931841664 0.05755979098414 207.200 > 87 88 Pb 0.90104519394540 0.69310931841664 0.05755979098414 207.200 > 87 89 Pb 0.19754150671177 0.33833388059767 0.72427562756741 207.200 > 89 90 Pb 0.69754150671177 0.33833388059767 0.72427562756741 207.200 > 89 91 Pb 0.09895480605460 0.19310931841664 0.44244020901587 207.200 > 91 92 Pb 0.59895480605460 0.19310931841664 0.44244020901587 207.200 > 91 93 Pb 0.40245476509849 0.49241221248729 0.27533308209544 207.200 > 93 94 Pb 0.90245476509849 0.49241221248729 0.27533308209544 207.200 > 93 95 Pb 0.30245849328823 0.66166611940233 0.27572437243259 207.200 > 95 96 Pb 0.80245849328823 0.66166611940233 0.27572437243259 207.200 > 95 97 Pb 0.02931797386003 0.89856266307188 0.74268615728016 207.200 > 97 98 Pb 0.52931797386003 0.89856266307188 0.74268615728016 207.200 > 97 99 Pb 0.30245849328823 0.83833388059767 0.77572437243259 207.200 > 99 100 Pb 0.80245849328823 0.83833388059767 0.77572437243259 207.200 > 99 101 Pb 0.08812292761721 0.51537886649351 0.90423134369028 207.200 > 101 102 Pb 0.58812292761721 0.51537886649351 0.90423134369028 207.200 > 101 103 Pb 0.40104519394540 0.80689068158336 0.55755979098413 207.200 > 103 104 Pb 0.90104519394540 0.80689068158336 0.55755979098413 207.200 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.2522705 0.0000000 1.2337097 0.0000000 14.4051831 0.0000000 1.2330116 0.0000000 12.4721214 -------------------------- Born effective charges -------------------------- 1 Cs 1.6685966 -0.0183445 0.5718955 -0.1195332 1.1066458 -0.2458002 0.6517635 -0.3691317 1.3871933 2 Cs 1.0341257 -0.0494217 -0.0714312 -0.2475064 1.6112929 0.0963307 -0.0464240 -0.2085712 2.0861765 3 Cs 1.5526760 -0.2853236 -0.4307290 -0.1378431 1.3926553 0.2551785 -0.3193000 0.3784921 0.8638914 4 Cs 1.0341257 -0.0494217 -0.0714312 -0.2475064 1.6112929 0.0963307 -0.0464240 -0.2085712 2.0861765 5 Cs 2.1614805 -0.1183208 0.0269363 -0.1774173 1.1171259 -0.1053155 0.1065860 0.0323394 1.1155109 6 Cs 1.6685966 0.0183445 0.5718955 0.1195332 1.1066458 0.2458002 0.6517635 0.3691317 1.3871933 7 Cs 1.0341257 0.0494217 -0.0714312 0.2475064 1.6112929 -0.0963307 -0.0464240 0.2085712 2.0861765 8 Cs 2.1614805 0.1183208 0.0269363 0.1774173 1.1171259 0.1053155 0.1065860 -0.0323394 1.1155109 9 Cs 1.5526760 0.2853236 -0.4307290 0.1378431 1.3926553 -0.2551785 -0.3193000 -0.3784921 0.8638914 10 Cs 2.1614805 -0.1183208 0.0269363 -0.1774173 1.1171259 -0.1053155 0.1065860 0.0323394 1.1155109 11 Cs 2.1614805 0.1183208 0.0269363 0.1774173 1.1171259 0.1053155 0.1065860 -0.0323394 1.1155109 12 Cs 1.5526760 0.2853236 -0.4307290 0.1378431 1.3926553 -0.2551785 -0.3193000 -0.3784921 0.8638914 13 Cs 1.6685966 -0.0183445 0.5718955 -0.1195332 1.1066458 -0.2458002 0.6517635 -0.3691317 1.3871933 14 Cs 1.5526760 -0.2853236 -0.4307290 -0.1378431 1.3926553 0.2551785 -0.3193000 0.3784921 0.8638914 15 Cs 1.6685966 0.0183445 0.5718955 0.1195332 1.1066458 0.2458002 0.6517635 0.3691317 1.3871933 16 Cs 1.0341257 0.0494217 -0.0714312 0.2475064 1.6112929 -0.0963307 -0.0464240 0.2085712 2.0861765 17 Pb -1.0694042 -0.3128131 0.0294252 -0.3179701 -1.3315927 0.0887772 -0.1607823 -0.3618214 -0.8087240 18 Pb -0.5492746 -0.0685448 0.5076872 -0.0747332 0.0172017 0.0769110 0.4927259 0.0774080 -0.2315712 19 Pb -1.0694042 0.3128131 0.0294252 0.3179701 -1.3315927 -0.0887772 -0.1607823 0.3618214 -0.8087240 20 Pb -1.3345402 -0.2805878 -0.4398825 0.1777187 -0.7209264 -0.4254496 -0.6177339 -0.4491443 -0.8770741 21 Pb -1.0694042 -0.3128131 0.0294252 -0.3179701 -1.3315927 0.0887772 -0.1607823 -0.3618214 -0.8087240 22 Pb -0.5796935 -0.4750204 0.0507206 0.2986665 -0.4615072 -0.6861573 -0.3006895 -0.7073596 0.1565778 23 Pb -0.5492746 -0.0685448 0.5076872 -0.0747332 0.0172017 0.0769110 0.4927259 0.0774080 -0.2315712 24 Pb 0.1545248 1.3148896 0.2485914 1.5279886 0.4361716 -0.2381126 0.4631117 0.2309112 -0.5989133 25 Pb -0.5035438 0.1741907 0.1149780 0.5646167 -0.3508803 0.9585294 0.1329530 0.3303531 -0.9777362 26 Pb -0.6458520 0.5278046 -0.2770877 0.1565891 -0.9717871 0.1916016 -0.7430264 0.4499195 -0.8743576 27 Pb -0.6458520 -0.5278046 -0.2770877 -0.1565891 -0.9717871 -0.1916016 -0.7430264 -0.4499195 -0.8743576 28 Pb -1.3345402 -0.2805878 -0.4398825 0.1777187 -0.7209264 -0.4254496 -0.6177339 -0.4491443 -0.8770741 29 Pb -0.5035438 -0.1741907 0.1149780 -0.5646167 -0.3508803 -0.9585294 0.1329530 -0.3303531 -0.9777362 30 Pb -0.5796935 0.4750204 0.0507206 -0.2986665 -0.4615072 0.6861573 -0.3006895 0.7073596 0.1565778 31 Pb -0.6458520 -0.5278046 -0.2770877 -0.1565891 -0.9717871 -0.1916016 -0.7430264 -0.4499195 -0.8743576 32 Pb 0.1545248 1.3148896 0.2485914 1.5279886 0.4361716 -0.2381126 0.4631117 0.2309112 -0.5989133 33 Pb -0.5796935 -0.4750204 0.0507206 0.2986665 -0.4615072 -0.6861573 -0.3006895 -0.7073596 0.1565778 34 Pb -1.0694042 0.3128131 0.0294252 0.3179701 -1.3315927 -0.0887772 -0.1607823 0.3618214 -0.8087240 35 Pb -0.6458520 0.5278046 -0.2770877 0.1565891 -0.9717871 0.1916016 -0.7430264 0.4499195 -0.8743576 36 Pb -1.6145783 -0.3898605 -0.2180810 -0.5862562 -1.5524842 0.1107930 0.3685828 -0.0609617 -0.9652242 37 Pb -0.5796935 0.4750204 0.0507206 -0.2986665 -0.4615072 0.6861573 -0.3006895 0.7073596 0.1565778 38 Pb -1.3345402 0.2805878 -0.4398825 -0.1777187 -0.7209264 0.4254496 -0.6177339 0.4491443 -0.8770741 39 Pb -0.5035438 -0.1741907 0.1149780 -0.5646167 -0.3508803 -0.9585294 0.1329530 -0.3303531 -0.9777362 40 Pb -0.5492746 0.0685448 0.5076872 0.0747332 0.0172017 -0.0769110 0.4927259 -0.0774080 -0.2315712 41 Pb 0.1545248 -1.3148896 0.2485914 -1.5279886 0.4361716 0.2381126 0.4631117 -0.2309112 -0.5989133 42 Pb -0.5035438 0.1741907 0.1149780 0.5646167 -0.3508803 0.9585294 0.1329530 0.3303531 -0.9777362 43 Pb -0.2745168 0.1433685 -0.1130227 0.3222939 -0.2919154 0.2005713 -0.0277670 0.2004858 -0.2757493 44 Pb -0.2745168 0.1433685 -0.1130227 0.3222939 -0.2919154 0.2005713 -0.0277670 0.2004858 -0.2757493 45 Pb -1.6145783 0.3898605 -0.2180810 0.5862562 -1.5524842 -0.1107930 0.3685828 0.0609617 -0.9652242 46 Pb -0.2745168 -0.1433685 -0.1130227 -0.3222939 -0.2919154 -0.2005713 -0.0277670 -0.2004858 -0.2757493 47 Pb 0.1545248 -1.3148896 0.2485914 -1.5279886 0.4361716 0.2381126 0.4631117 -0.2309112 -0.5989133 48 Pb -1.6145783 0.3898605 -0.2180810 0.5862562 -1.5524842 -0.1107930 0.3685828 0.0609617 -0.9652242 49 Pb -1.3345402 0.2805878 -0.4398825 -0.1777187 -0.7209264 0.4254496 -0.6177339 0.4491443 -0.8770741 50 Pb -1.6145783 -0.3898605 -0.2180810 -0.5862562 -1.5524842 0.1107930 0.3685828 -0.0609617 -0.9652242 51 Pb -0.5492746 0.0685448 0.5076872 0.0747332 0.0172017 -0.0769110 0.4927259 -0.0774080 -0.2315712 52 Pb -0.2745168 -0.1433685 -0.1130227 -0.3222939 -0.2919154 -0.2005713 -0.0277670 -0.2004858 -0.2757493 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (yyy) -0.00000005 (yyy) -0.00000005 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 3 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: 0.32, Number of G-points: 301, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 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 0.317 ( 0.000 0.000 0.000) 0.000 0.379 ( 0.000 0.000 0.000) 0.000 0.379 ( 0.000 0.000 0.000) 0.000 0.406 ( 0.000 0.000 0.000) 0.000 0.470 ( 0.000 0.000 0.000) 0.000 0.481 ( 0.000 0.000 0.000) 0.000 0.486 ( 0.000 0.000 0.000) 0.000 0.511 ( 0.000 0.000 0.000) 0.000 0.537 ( 0.000 0.000 0.000) 0.000 0.542 ( 0.000 0.000 0.000) 0.000 0.547 ( 0.000 0.000 0.000) 0.000 0.563 ( 0.000 0.000 0.000) 0.000 0.578 ( 0.000 0.000 0.000) 0.000 0.590 ( 0.000 0.000 0.000) 0.000 0.605 ( 0.000 0.000 0.000) 0.000 0.671 ( 0.000 0.000 0.000) 0.000 0.692 ( 0.000 0.000 0.000) 0.000 0.699 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.714 ( 0.000 0.000 0.000) 0.000 0.809 ( 0.000 0.000 0.000) 0.000 0.817 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 0.852 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.959 ( 0.000 0.000 0.000) 0.000 0.989 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.223 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.466 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.142 ( 7.389 0.000 2.132) 7.690 0.169 ( 6.918 0.000 5.661) 8.939 0.329 ( 14.578 0.000 6.786) 16.080 0.365 ( 1.351 0.000 0.121) 1.356 0.385 ( 1.164 0.000 -1.449) 1.859 0.412 ( 6.029 0.000 -0.214) 6.033 0.416 ( 0.115 0.000 -0.305) 0.326 0.479 ( 0.884 0.000 -1.969) 2.158 0.483 ( -0.477 0.000 0.311) 0.570 0.504 ( -0.214 0.000 -1.094) 1.115 0.516 ( 0.399 0.000 1.119) 1.188 0.529 ( 1.283 0.000 0.594) 1.414 0.536 ( -0.466 0.000 0.600) 0.760 0.567 ( 0.452 0.000 1.755) 1.812 0.579 ( 0.769 0.000 -0.794) 1.106 0.594 ( -0.556 0.000 2.364) 2.429 0.602 ( 2.997 0.000 0.186) 3.002 0.624 ( 2.431 0.000 -0.034) 2.431 0.644 ( -2.947 0.000 -2.956) 4.175 0.662 ( -0.886 0.000 -0.744) 1.157 0.691 ( -0.025 0.000 -0.864) 0.865 0.702 ( -0.449 0.000 0.910) 1.015 0.719 ( 0.207 0.000 0.961) 0.983 0.769 ( -1.883 0.000 -2.725) 3.313 0.814 ( -0.965 0.000 -0.711) 1.198 0.826 ( -0.885 0.000 0.193) 0.906 0.836 ( -1.707 0.000 0.009) 1.707 0.843 ( -0.070 0.000 0.576) 0.581 0.894 ( -1.127 0.000 -0.393) 1.194 0.902 ( 0.792 0.000 -0.526) 0.951 0.933 ( 0.281 0.000 0.112) 0.302 0.937 ( -0.628 0.000 0.193) 0.657 0.984 ( 1.400 0.000 0.020) 1.401 0.987 ( -0.059 0.000 -0.517) 0.520 0.995 ( 2.041 0.000 -1.987) 2.849 1.021 ( 0.921 0.000 0.945) 1.319 1.035 ( 0.416 0.000 -0.716) 0.828 1.063 ( -0.311 0.000 1.164) 1.205 1.074 ( -0.722 0.000 -0.458) 0.855 1.101 ( 0.514 0.000 -0.624) 0.808 1.103 ( 0.058 0.000 1.011) 1.012 1.131 ( -1.090 0.000 -0.507) 1.202 1.133 ( -0.218 0.000 -0.491) 0.537 1.174 ( -1.321 0.000 -0.224) 1.340 1.217 ( 0.764 0.000 -0.322) 0.829 1.224 ( -0.110 0.000 -0.050) 0.121 1.232 ( 0.061 0.000 0.521) 0.524 1.246 ( -0.879 0.000 0.942) 1.288 1.288 ( 0.150 0.000 1.679) 1.685 1.322 ( 1.806 0.000 -0.112) 1.809 1.329 ( 0.423 0.000 0.165) 0.454 1.332 ( 2.122 0.000 0.469) 2.173 1.348 ( 0.469 0.000 -0.542) 0.717 1.354 ( 1.000 0.000 -0.399) 1.077 1.355 ( 0.674 0.000 -0.159) 0.693 1.373 ( -0.219 0.000 0.209) 0.302 1.395 ( -0.456 0.000 1.545) 1.611 1.397 ( -0.550 0.000 0.534) 0.767 1.422 ( -0.876 0.000 0.068) 0.878 1.443 ( 0.816 0.000 -0.897) 1.212 1.443 ( 0.349 0.000 0.703) 0.785 1.452 ( 1.312 0.000 -3.110) 3.375 1.467 ( -0.899 0.000 -0.734) 1.161 1.492 ( -0.564 0.000 0.924) 1.083 1.510 ( -0.350 0.000 -1.020) 1.079 1.526 ( 1.471 0.000 -1.734) 2.274 1.560 ( -0.451 0.000 -1.103) 1.192 1.566 ( 1.273 0.000 0.434) 1.345 1.572 ( 0.189 0.000 -0.260) 0.322 1.584 ( -0.846 0.000 0.797) 1.163 1.599 ( -0.334 0.000 -0.149) 0.366 1.624 ( 3.201 0.000 1.057) 3.371 1.655 ( 0.628 0.000 -0.241) 0.672 1.678 ( -1.380 0.000 -1.955) 2.393 1.679 ( 0.329 0.000 0.967) 1.021 1.682 ( -1.159 0.000 0.481) 1.255 1.700 ( -1.027 0.000 1.058) 1.474 1.710 ( 0.524 0.000 -0.369) 0.641 1.719 ( 0.738 0.000 -1.265) 1.464 1.776 ( -1.036 0.000 0.991) 1.434 1.782 ( 0.578 0.000 2.642) 2.705 1.789 ( -0.132 0.000 -0.905) 0.915 1.825 ( -2.458 0.000 -0.057) 2.459 1.842 ( 0.883 0.000 1.110) 1.419 1.868 ( -1.785 0.000 -0.459) 1.843 1.871 ( -1.871 0.000 -0.488) 1.933 1.900 ( -0.411 0.000 0.107) 0.424 1.911 ( 0.098 0.000 -0.193) 0.217 1.929 ( 1.498 0.000 0.032) 1.498 1.932 ( -0.379 0.000 -0.387) 0.541 1.958 ( 0.061 0.000 0.739) 0.741 1.974 ( 0.097 0.000 0.017) 0.099 2.001 ( 1.389 0.000 0.373) 1.438 2.008 ( -1.262 0.000 0.332) 1.305 2.026 ( -0.380 0.000 0.609) 0.718 2.031 ( -2.902 0.000 -0.243) 2.912 2.041 ( -1.741 0.000 -0.202) 1.753 2.057 ( -0.042 0.000 -0.013) 0.044 2.076 ( -0.835 0.000 -0.171) 0.853 2.088 ( 0.817 0.000 0.392) 0.907 2.107 ( -1.278 0.000 0.318) 1.317 2.127 ( -2.921 0.000 -0.469) 2.959 2.129 ( 1.031 0.000 0.204) 1.051 2.148 ( -0.056 0.000 1.028) 1.029 2.156 ( -0.142 0.000 -0.521) 0.540 2.168 ( 0.169 0.000 0.267) 0.316 2.184 ( -0.901 0.000 -0.497) 1.029 2.210 ( 0.193 0.000 -0.382) 0.428 2.229 ( -0.576 0.000 -0.369) 0.684 2.230 ( -0.159 0.000 -0.746) 0.763 2.242 ( -0.119 0.000 -0.628) 0.639 2.257 ( -0.331 0.000 -0.344) 0.477 2.464 ( 0.153 0.000 -0.106) 0.186 2.466 ( 0.262 0.000 -0.132) 0.293 2.469 ( 0.312 0.000 -0.049) 0.316 2.470 ( 0.129 0.000 -0.021) 0.131 2.532 ( 0.275 0.000 0.279) 0.392 2.541 ( 0.057 0.000 -0.012) 0.059 2.542 ( 0.083 0.000 -0.272) 0.285 2.548 ( 0.478 0.000 0.324) 0.578 2.697 ( -0.045 0.000 0.022) 0.050 2.710 ( 0.327 0.000 0.087) 0.339 2.713 ( 0.084 0.000 -0.198) 0.215 2.717 ( 0.225 0.000 -0.091) 0.243 2.766 ( -0.246 0.000 -0.211) 0.324 2.774 ( -0.461 0.000 -0.102) 0.472 2.780 ( -0.100 0.000 -0.099) 0.140 2.783 ( -0.356 0.000 0.176) 0.398 2.819 ( 0.267 0.000 0.280) 0.387 2.837 ( -0.127 0.000 -0.355) 0.377 2.846 ( 0.270 0.000 0.371) 0.459 2.849 ( -0.124 0.000 -0.259) 0.287 2.899 ( 0.070 0.000 0.013) 0.071 2.902 ( 0.174 0.000 0.079) 0.191 2.920 ( 0.224 0.000 -0.057) 0.231 2.928 ( 0.046 0.000 -0.155) 0.162 3.051 ( 0.213 0.000 0.044) 0.218 3.071 ( -0.455 0.000 0.264) 0.526 3.076 ( -0.177 0.000 0.090) 0.198 3.092 ( -0.091 0.000 -0.095) 0.131 3.146 ( 0.251 0.000 0.315) 0.403 3.148 ( 0.413 0.000 0.154) 0.440 3.157 ( -0.319 0.000 -0.288) 0.430 3.163 ( -0.195 0.000 -0.185) 0.268 3.164 ( 0.072 0.000 0.005) 0.072 3.170 ( 0.052 0.000 -0.123) 0.133 3.180 ( 0.444 0.000 0.326) 0.551 3.184 ( -0.031 0.000 -0.332) 0.334 3.249 ( 0.147 0.000 0.113) 0.185 3.255 ( 0.094 0.000 -0.026) 0.097 3.266 ( 0.073 0.000 0.067) 0.099 3.280 ( -0.006 0.000 -0.025) 0.026 3.341 ( 0.285 0.000 0.200) 0.348 3.357 ( -0.152 0.000 -0.428) 0.454 3.378 ( 0.266 0.000 0.427) 0.503 3.385 ( -0.228 0.000 -0.252) 0.340 ======================= Grid point 2 (3/20) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 5.687 0.000 1.024) 5.778 0.310 ( 4.836 0.000 3.431) 5.930 0.372 ( -0.195 0.000 0.187) 0.270 0.388 ( 0.718 0.000 0.219) 0.751 0.420 ( 0.912 0.000 -1.816) 2.032 0.452 ( -1.345 0.000 0.225) 1.364 0.472 ( -1.610 0.000 -0.408) 1.661 0.473 ( 0.100 0.000 -1.937) 1.940 0.509 ( -0.042 0.000 0.942) 0.942 0.522 ( 1.790 0.000 -2.380) 2.978 0.531 ( 0.297 0.000 -0.224) 0.372 0.542 ( 1.895 0.000 1.833) 2.636 0.562 ( -0.566 0.000 -0.221) 0.607 0.567 ( 1.898 0.000 0.504) 1.964 0.587 ( -1.191 0.000 -1.045) 1.584 0.604 ( 1.215 0.000 2.743) 3.000 0.628 ( 3.705 0.000 4.073) 5.507 0.645 ( -0.179 0.000 -0.218) 0.282 0.651 ( -0.027 0.000 -0.853) 0.854 0.654 ( 1.949 0.000 0.104) 1.952 0.700 ( 1.566 0.000 0.367) 1.609 0.706 ( -0.386 0.000 -2.181) 2.215 0.740 ( 1.885 0.000 -0.136) 1.890 0.745 ( 2.668 0.000 -0.057) 2.669 0.787 ( -0.508 0.000 -0.476) 0.696 0.804 ( -1.436 0.000 -0.421) 1.496 0.808 ( -1.246 0.000 -0.353) 1.295 0.844 ( -0.017 0.000 0.325) 0.325 0.900 ( 1.312 0.000 0.409) 1.374 0.916 ( 1.053 0.000 0.037) 1.053 0.934 ( -0.051 0.000 0.400) 0.403 0.939 ( 0.739 0.000 0.963) 1.214 0.964 ( -1.186 0.000 -0.710) 1.383 1.002 ( 0.965 0.000 -0.694) 1.189 1.027 ( 2.782 0.000 -1.309) 3.075 1.040 ( -0.138 0.000 -1.421) 1.427 1.041 ( -0.308 0.000 0.886) 0.938 1.052 ( -1.216 0.000 0.751) 1.429 1.067 ( 0.146 0.000 -0.411) 0.436 1.093 ( -1.801 0.000 1.111) 2.116 1.100 ( -0.247 0.000 -0.635) 0.681 1.108 ( -1.301 0.000 -0.393) 1.359 1.146 ( 2.100 0.000 0.726) 2.222 1.151 ( -0.965 0.000 -0.449) 1.064 1.217 ( -0.143 0.000 -0.262) 0.298 1.225 ( 0.285 0.000 -0.108) 0.305 1.242 ( 0.583 0.000 0.530) 0.788 1.251 ( 0.079 0.000 0.700) 0.705 1.310 ( 0.749 0.000 1.925) 2.065 1.336 ( -0.031 0.000 0.346) 0.348 1.344 ( 0.552 0.000 0.136) 0.568 1.347 ( 0.290 0.000 -0.087) 0.303 1.361 ( -0.143 0.000 -0.091) 0.169 1.363 ( 1.594 0.000 -0.485) 1.666 1.365 ( -0.448 0.000 0.192) 0.488 1.380 ( 1.927 0.000 -1.138) 2.238 1.392 ( -0.450 0.000 -0.008) 0.450 1.407 ( -0.126 0.000 1.612) 1.617 1.417 ( 0.895 0.000 -0.449) 1.002 1.439 ( -0.889 0.000 0.124) 0.897 1.441 ( -1.182 0.000 -0.501) 1.283 1.445 ( -0.284 0.000 -0.533) 0.604 1.459 ( 0.820 0.000 -1.833) 2.008 1.496 ( 1.007 0.000 -0.555) 1.150 1.500 ( 0.236 0.000 -0.564) 0.611 1.535 ( -1.109 0.000 -0.993) 1.488 1.535 ( 0.774 0.000 -0.567) 0.959 1.559 ( -0.287 0.000 -0.309) 0.422 1.577 ( 0.213 0.000 -0.360) 0.418 1.592 ( 0.339 0.000 -0.154) 0.372 1.604 ( 0.509 0.000 0.161) 0.534 1.631 ( -1.190 0.000 -1.721) 2.092 1.651 ( -0.873 0.000 0.157) 0.887 1.677 ( -1.193 0.000 0.731) 1.399 1.679 ( 1.554 0.000 -0.054) 1.554 1.691 ( 0.234 0.000 -0.262) 0.351 1.700 ( 0.249 0.000 1.716) 1.734 1.721 ( -0.037 0.000 -1.041) 1.041 1.732 ( 1.075 0.000 1.844) 2.134 1.766 ( 0.566 0.000 -0.302) 0.641 1.767 ( -2.174 0.000 -0.820) 2.323 1.768 ( -0.754 0.000 0.494) 0.902 1.824 ( -1.806 0.000 -0.468) 1.865 1.826 ( 1.169 0.000 3.233) 3.438 1.860 ( -0.342 0.000 1.509) 1.548 1.876 ( -0.910 0.000 1.111) 1.436 1.892 ( -0.410 0.000 -0.219) 0.465 1.901 ( -0.941 0.000 -0.006) 0.941 1.927 ( 0.540 0.000 -0.033) 0.541 1.942 ( -0.980 0.000 0.048) 0.981 1.965 ( 0.241 0.000 0.066) 0.250 1.965 ( -0.556 0.000 -0.004) 0.556 1.970 ( -1.246 0.000 -0.642) 1.401 2.006 ( -0.875 0.000 -0.191) 0.896 2.008 ( -0.500 0.000 -0.646) 0.817 2.018 ( -0.102 0.000 -0.187) 0.213 2.028 ( 0.157 0.000 -0.679) 0.697 2.061 ( -0.302 0.000 -0.085) 0.314 2.062 ( 0.359 0.000 0.323) 0.483 2.072 ( -2.278 0.000 -0.334) 2.302 2.101 ( 0.185 0.000 0.340) 0.387 2.102 ( 0.742 0.000 -0.370) 0.829 2.130 ( -0.878 0.000 0.408) 0.968 2.140 ( -0.297 0.000 -1.433) 1.464 2.152 ( -1.982 0.000 -0.169) 1.989 2.161 ( -0.079 0.000 1.033) 1.036 2.178 ( 0.503 0.000 1.065) 1.178 2.198 ( -1.668 0.000 -1.169) 2.037 2.217 ( -0.287 0.000 -0.204) 0.352 2.227 ( 0.351 0.000 0.421) 0.548 2.232 ( -0.262 0.000 -0.834) 0.874 2.253 ( 0.012 0.000 -0.002) 0.012 2.467 ( 0.180 0.000 -0.048) 0.187 2.468 ( 0.078 0.000 -0.031) 0.084 2.473 ( 0.166 0.000 -0.049) 0.173 2.474 ( 0.237 0.000 0.105) 0.259 2.539 ( 0.258 0.000 0.207) 0.331 2.540 ( 0.060 0.000 -0.350) 0.355 2.541 ( -0.013 0.000 -0.048) 0.049 2.559 ( 0.380 0.000 0.248) 0.453 2.705 ( 0.742 0.000 0.279) 0.793 2.712 ( 0.093 0.000 -0.286) 0.301 2.717 ( 0.360 0.000 0.196) 0.410 2.718 ( 0.008 0.000 -0.283) 0.283 2.758 ( -0.473 0.000 -0.156) 0.498 2.766 ( -0.326 0.000 0.170) 0.368 2.772 ( -0.576 0.000 -0.310) 0.654 2.781 ( -0.128 0.000 0.234) 0.267 2.825 ( 0.163 0.000 0.254) 0.302 2.831 ( -0.168 0.000 -0.334) 0.374 2.844 ( -0.189 0.000 -0.326) 0.376 2.854 ( 0.299 0.000 0.283) 0.412 2.899 ( 0.055 0.000 -0.011) 0.056 2.907 ( 0.229 0.000 0.173) 0.287 2.923 ( 0.144 0.000 -0.115) 0.184 2.930 ( 0.228 0.000 -0.025) 0.229 3.054 ( 0.233 0.000 -0.069) 0.243 3.065 ( -0.455 0.000 0.199) 0.497 3.074 ( -0.145 0.000 0.091) 0.171 3.089 ( -0.131 0.000 -0.121) 0.179 3.149 ( -0.271 0.000 -0.307) 0.410 3.152 ( 0.179 0.000 0.250) 0.307 3.155 ( 0.188 0.000 0.202) 0.276 3.155 ( -0.298 0.000 -0.319) 0.436 3.169 ( 0.350 0.000 0.185) 0.396 3.171 ( 0.097 0.000 0.054) 0.111 3.180 ( -0.034 0.000 -0.350) 0.352 3.190 ( 0.393 0.000 0.303) 0.496 3.253 ( 0.193 0.000 0.122) 0.229 3.256 ( 0.098 0.000 -0.024) 0.101 3.267 ( 0.039 0.000 0.043) 0.058 3.279 ( -0.091 0.000 -0.071) 0.115 3.351 ( 0.500 0.000 0.382) 0.629 3.352 ( -0.088 0.000 -0.255) 0.270 3.376 ( -0.429 0.000 -0.425) 0.604 3.386 ( 0.194 0.000 0.284) 0.344 ======================= Grid point 3 (4/20) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 0.000 0.000 0.000) 0.000 0.355 ( 0.000 0.000 0.000) 0.000 0.362 ( 0.000 0.000 -0.000) 0.000 0.416 ( 0.000 0.000 0.000) 0.000 0.430 ( 0.000 0.000 0.000) 0.000 0.437 ( 0.000 0.000 -0.000) 0.000 0.440 ( 0.000 0.000 0.000) 0.000 0.458 ( 0.000 0.000 -0.000) 0.000 0.506 ( 0.000 0.000 -0.000) 0.000 0.510 ( 0.000 0.000 -0.000) 0.000 0.542 ( 0.000 0.000 -0.000) 0.000 0.556 ( -0.000 0.000 0.000) 0.000 0.557 ( 0.000 0.000 0.000) 0.000 0.579 ( 0.000 0.000 -0.000) 0.000 0.584 ( 0.000 0.000 0.000) 0.000 0.636 ( 0.000 0.000 -0.000) 0.000 0.643 ( 0.000 0.000 -0.000) 0.000 0.645 ( 0.000 0.000 0.000) 0.000 0.651 ( 0.000 0.000 0.000) 0.000 0.661 ( 0.000 0.000 -0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.728 ( 0.000 0.000 0.000) 0.000 0.771 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.788 ( 0.000 0.000 -0.000) 0.000 0.789 ( 0.000 0.000 -0.000) 0.000 0.799 ( 0.000 0.000 -0.000) 0.000 0.844 ( 0.000 0.000 -0.000) 0.000 0.925 ( -0.000 0.000 -0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.938 ( 0.000 0.000 -0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 0.994 ( -0.000 0.000 -0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.053 ( 0.000 0.000 -0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 -0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 -0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 -0.000) 0.000 1.217 ( 0.000 0.000 -0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 -0.000) 0.000 1.253 ( 0.000 0.000 -0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 -0.000) 0.000 1.344 ( -0.000 0.000 -0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 -0.000) 0.000 1.360 ( 0.000 0.000 -0.000) 0.000 1.373 ( 0.000 0.000 -0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 -0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.422 ( -0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 -0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 -0.000) 0.000 1.442 ( 0.000 0.000 -0.000) 0.000 1.508 ( 0.000 0.000 -0.000) 0.000 1.511 ( -0.000 0.000 -0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.581 ( -0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 -0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 -0.000) 0.000 1.652 ( 0.000 0.000 -0.000) 0.000 1.672 ( 0.000 0.000 -0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.695 ( -0.000 0.000 -0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 -0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.821 ( -0.000 0.000 -0.000) 0.000 1.828 ( 0.000 0.000 -0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.873 ( -0.000 0.000 -0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 -0.000) 0.000 1.940 ( -0.000 0.000 -0.000) 0.000 1.960 ( 0.000 0.000 -0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.007 ( -0.000 0.000 -0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.069 ( -0.000 0.000 -0.000) 0.000 2.111 ( 0.000 0.000 -0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.122 ( -0.000 0.000 -0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.166 ( -0.000 0.000 -0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.221 ( -0.000 0.000 -0.000) 0.000 2.233 ( 0.000 0.000 -0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 -0.000) 0.000 2.539 ( 0.000 0.000 -0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 -0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 -0.000) 0.000 2.753 ( 0.000 0.000 -0.000) 0.000 2.762 ( 0.000 0.000 -0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 -0.000) 0.000 2.858 ( 0.000 0.000 -0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 -0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 -0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 -0.000) 0.000 3.158 ( 0.000 0.000 -0.000) 0.000 3.172 ( 0.000 0.000 -0.000) 0.000 3.173 ( 0.000 0.000 -0.000) 0.000 3.178 ( 0.000 0.000 -0.000) 0.000 3.195 ( 0.000 0.000 -0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 -0.000) 0.000 3.268 ( 0.000 0.000 -0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 -0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.366 ( -0.000 0.000 -0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/20) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.187 ( 0.000 8.026 0.000) 8.026 0.204 ( 0.000 8.616 0.000) 8.616 0.289 ( 0.000 9.844 0.000) 9.844 0.355 ( 0.000 -5.181 0.000) 5.181 0.359 ( 0.000 2.695 0.000) 2.695 0.380 ( 0.000 -6.388 0.000) 6.388 0.404 ( 0.000 1.145 0.000) 1.145 0.407 ( 0.000 -0.866 0.000) 0.866 0.422 ( 0.000 0.202 0.000) 0.202 0.457 ( 0.000 -2.782 0.000) 2.782 0.516 ( 0.000 -0.291 0.000) 0.291 0.518 ( 0.000 -0.513 0.000) 0.513 0.544 ( 0.000 0.991 0.000) 0.991 0.546 ( 0.000 0.259 0.000) 0.259 0.578 ( 0.000 0.083 0.000) 0.083 0.603 ( 0.000 -0.459 0.000) 0.459 0.611 ( 0.000 1.839 0.000) 1.839 0.640 ( 0.000 1.519 0.000) 1.519 0.660 ( 0.000 -2.866 0.000) 2.866 0.663 ( 0.000 -0.592 0.000) 0.592 0.706 ( 0.000 0.548 0.000) 0.548 0.715 ( 0.000 -0.065 0.000) 0.065 0.744 ( 0.000 1.792 0.000) 1.792 0.786 ( 0.000 -1.768 0.000) 1.768 0.826 ( 0.000 0.862 0.000) 0.862 0.840 ( 0.000 0.209 0.000) 0.209 0.843 ( 0.000 0.073 0.000) 0.073 0.846 ( 0.000 -0.505 0.000) 0.505 0.890 ( 0.000 -0.251 0.000) 0.251 0.901 ( 0.000 -1.442 0.000) 1.442 0.928 ( 0.000 -0.199 0.000) 0.199 0.936 ( 0.000 -0.580 0.000) 0.580 0.957 ( 0.000 0.439 0.000) 0.439 0.964 ( 0.000 0.198 0.000) 0.198 0.989 ( 0.000 0.360 0.000) 0.360 1.008 ( 0.000 -0.482 0.000) 0.482 1.046 ( 0.000 -0.053 0.000) 0.053 1.049 ( 0.000 -0.386 0.000) 0.386 1.095 ( 0.000 0.322 0.000) 0.322 1.097 ( 0.000 0.102 0.000) 0.102 1.104 ( 0.000 0.574 0.000) 0.574 1.129 ( 0.000 -1.325 0.000) 1.325 1.136 ( 0.000 0.534 0.000) 0.534 1.159 ( 0.000 -1.831 0.000) 1.831 1.213 ( 0.000 -0.007 0.000) 0.007 1.214 ( 0.000 -0.384 0.000) 0.384 1.232 ( 0.000 0.094 0.000) 0.094 1.240 ( 0.000 -0.720 0.000) 0.720 1.272 ( 0.000 -0.260 0.000) 0.260 1.275 ( 0.000 -0.917 0.000) 0.917 1.338 ( 0.000 2.009 0.000) 2.009 1.345 ( 0.000 0.919 0.000) 0.919 1.348 ( 0.000 0.014 0.000) 0.014 1.354 ( 0.000 0.548 0.000) 0.548 1.371 ( 0.000 -0.660 0.000) 0.660 1.373 ( 0.000 0.587 0.000) 0.587 1.407 ( 0.000 -1.347 0.000) 1.347 1.408 ( 0.000 -0.681 0.000) 0.681 1.426 ( 0.000 1.251 0.000) 1.251 1.439 ( 0.000 -0.196 0.000) 0.196 1.466 ( 0.000 1.969 0.000) 1.969 1.486 ( 0.000 1.310 0.000) 1.310 1.488 ( 0.000 1.993 0.000) 1.993 1.489 ( 0.000 -0.732 0.000) 0.732 1.512 ( 0.000 0.346 0.000) 0.346 1.522 ( 0.000 0.692 0.000) 0.692 1.533 ( 0.000 -1.299 0.000) 1.299 1.542 ( 0.000 -1.317 0.000) 1.317 1.548 ( 0.000 -2.883 0.000) 2.883 1.560 ( 0.000 -1.509 0.000) 1.509 1.589 ( 0.000 -1.000 0.000) 1.000 1.592 ( 0.000 -0.312 0.000) 0.312 1.637 ( 0.000 1.456 0.000) 1.456 1.662 ( 0.000 -0.753 0.000) 0.753 1.679 ( 0.000 -0.209 0.000) 0.209 1.690 ( 0.000 -0.699 0.000) 0.699 1.727 ( 0.000 0.667 0.000) 0.667 1.733 ( 0.000 0.284 0.000) 0.284 1.752 ( 0.000 1.465 0.000) 1.465 1.774 ( 0.000 -0.094 0.000) 0.094 1.781 ( 0.000 1.884 0.000) 1.884 1.815 ( 0.000 -0.671 0.000) 0.671 1.821 ( 0.000 1.842 0.000) 1.842 1.831 ( 0.000 0.285 0.000) 0.285 1.888 ( 0.000 0.205 0.000) 0.205 1.898 ( 0.000 -0.585 0.000) 0.585 1.905 ( 0.000 0.254 0.000) 0.254 1.911 ( 0.000 -0.081 0.000) 0.081 1.920 ( 0.000 -0.842 0.000) 0.842 1.925 ( 0.000 -0.898 0.000) 0.898 1.945 ( 0.000 0.375 0.000) 0.375 1.953 ( 0.000 -0.307 0.000) 0.307 1.997 ( 0.000 1.126 0.000) 1.126 2.022 ( 0.000 -0.935 0.000) 0.935 2.028 ( 0.000 0.946 0.000) 0.946 2.039 ( 0.000 -0.469 0.000) 0.469 2.062 ( 0.000 -0.418 0.000) 0.418 2.063 ( 0.000 -0.474 0.000) 0.474 2.079 ( 0.000 -0.228 0.000) 0.228 2.084 ( 0.000 -0.419 0.000) 0.419 2.106 ( 0.000 0.843 0.000) 0.843 2.109 ( 0.000 1.064 0.000) 1.064 2.139 ( 0.000 -0.496 0.000) 0.496 2.144 ( 0.000 -0.267 0.000) 0.267 2.149 ( 0.000 0.154 0.000) 0.154 2.158 ( 0.000 -0.255 0.000) 0.255 2.200 ( 0.000 0.982 0.000) 0.982 2.221 ( 0.000 -0.776 0.000) 0.776 2.227 ( 0.000 0.573 0.000) 0.573 2.238 ( 0.000 0.194 0.000) 0.194 2.240 ( 0.000 -0.443 0.000) 0.443 2.251 ( 0.000 -0.826 0.000) 0.826 2.462 ( 0.000 0.206 0.000) 0.206 2.467 ( 0.000 -0.214 0.000) 0.214 2.468 ( 0.000 0.148 0.000) 0.148 2.471 ( 0.000 -0.125 0.000) 0.125 2.533 ( 0.000 0.367 0.000) 0.367 2.540 ( 0.000 -0.206 0.000) 0.206 2.541 ( 0.000 0.087 0.000) 0.087 2.542 ( 0.000 0.006 0.000) 0.006 2.703 ( 0.000 0.019 0.000) 0.019 2.703 ( 0.000 0.019 0.000) 0.019 2.716 ( 0.000 0.278 0.000) 0.278 2.720 ( 0.000 -0.027 0.000) 0.027 2.768 ( 0.000 0.329 0.000) 0.329 2.776 ( 0.000 -0.304 0.000) 0.304 2.779 ( 0.000 0.076 0.000) 0.076 2.784 ( 0.000 -0.302 0.000) 0.302 2.820 ( 0.000 0.479 0.000) 0.479 2.833 ( 0.000 -0.537 0.000) 0.537 2.842 ( 0.000 0.144 0.000) 0.144 2.848 ( 0.000 -0.286 0.000) 0.286 2.897 ( 0.000 0.006 0.000) 0.006 2.898 ( 0.000 -0.097 0.000) 0.097 2.918 ( 0.000 0.054 0.000) 0.054 2.919 ( 0.000 0.005 0.000) 0.005 3.053 ( 0.000 0.426 0.000) 0.426 3.065 ( 0.000 -0.536 0.000) 0.536 3.082 ( 0.000 0.202 0.000) 0.202 3.089 ( 0.000 -0.301 0.000) 0.301 3.142 ( 0.000 0.070 0.000) 0.070 3.143 ( 0.000 0.038 0.000) 0.038 3.163 ( 0.000 -0.040 0.000) 0.040 3.163 ( 0.000 -0.033 0.000) 0.033 3.172 ( 0.000 0.115 0.000) 0.115 3.173 ( 0.000 -0.036 0.000) 0.036 3.175 ( 0.000 0.278 0.000) 0.278 3.182 ( 0.000 -0.273 0.000) 0.273 3.252 ( 0.000 0.348 0.000) 0.348 3.260 ( 0.000 0.516 0.000) 0.516 3.261 ( 0.000 -0.414 0.000) 0.414 3.273 ( 0.000 -0.547 0.000) 0.547 3.348 ( 0.000 0.767 0.000) 0.767 3.366 ( 0.000 -0.612 0.000) 0.612 3.366 ( 0.000 0.555 0.000) 0.555 3.380 ( 0.000 -0.572 0.000) 0.572 ======================= Grid point 8 (6/20) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 3.125 5.724 2.286) 6.910 0.251 ( 4.436 5.726 2.386) 7.626 0.348 ( 1.326 -2.526 -1.111) 3.062 0.378 ( 2.207 -2.516 1.686) 3.747 0.396 ( 2.763 0.165 -0.108) 2.770 0.412 ( 2.025 0.825 2.368) 3.223 0.424 ( 5.314 2.439 -0.507) 5.869 0.433 ( 3.416 1.411 0.912) 3.807 0.478 ( 2.663 -1.475 0.340) 3.063 0.488 ( 2.388 -0.623 1.965) 3.155 0.507 ( -0.582 -0.127 -0.615) 0.856 0.517 ( 0.911 -1.479 0.606) 1.840 0.546 ( 0.092 0.312 -1.014) 1.065 0.551 ( 0.023 -0.211 0.296) 0.364 0.591 ( 1.746 1.011 0.173) 2.025 0.598 ( 0.579 0.717 0.424) 1.015 0.618 ( 0.300 0.287 0.528) 0.672 0.635 ( -0.622 0.080 -0.423) 0.757 0.658 ( -0.359 -0.159 -1.312) 1.369 0.664 ( 0.530 -1.242 0.370) 1.400 0.688 ( -0.880 1.072 -1.731) 2.219 0.712 ( -0.615 -0.231 -0.132) 0.670 0.720 ( -0.605 1.023 -0.173) 1.201 0.755 ( -1.838 -1.491 -2.378) 3.355 0.810 ( -1.598 0.536 0.399) 1.733 0.825 ( -1.606 -0.573 0.337) 1.738 0.838 ( -0.463 0.478 -0.073) 0.669 0.845 ( -0.374 -0.154 0.345) 0.531 0.890 ( 0.393 0.508 0.073) 0.646 0.908 ( 0.127 -0.342 0.385) 0.531 0.933 ( 0.544 0.555 -0.096) 0.783 0.947 ( -0.581 0.249 0.038) 0.633 0.962 ( 1.732 -1.342 1.031) 2.422 0.970 ( 0.318 -1.152 -0.539) 1.311 1.003 ( 1.547 0.705 -0.214) 1.714 1.019 ( 1.315 -0.142 -0.870) 1.583 1.038 ( -0.305 0.103 -0.142) 0.352 1.046 ( -0.650 -0.793 0.343) 1.081 1.093 ( -0.170 0.862 0.029) 0.880 1.099 ( 0.116 0.593 0.089) 0.611 1.106 ( -0.047 -0.129 0.207) 0.249 1.120 ( -0.602 -0.798 -0.278) 1.038 1.130 ( -0.172 -0.082 -0.622) 0.650 1.147 ( -0.974 -1.536 -0.609) 1.918 1.215 ( 0.475 -0.114 -0.021) 0.488 1.220 ( 0.270 -0.042 -0.073) 0.283 1.234 ( 0.200 -0.276 0.491) 0.598 1.238 ( -0.468 -0.382 0.899) 1.083 1.282 ( 0.624 -0.575 0.409) 0.942 1.285 ( 1.317 -0.802 -0.008) 1.542 1.338 ( -0.450 0.348 0.470) 0.737 1.347 ( -0.351 -0.245 0.357) 0.557 1.354 ( 0.539 0.810 0.055) 0.974 1.359 ( 0.850 0.217 0.004) 0.878 1.367 ( 0.157 0.729 -0.482) 0.888 1.379 ( 1.118 0.374 -0.129) 1.186 1.398 ( -0.787 -0.251 0.204) 0.850 1.411 ( 0.504 -0.967 -0.184) 1.106 1.429 ( 0.179 1.221 -0.517) 1.338 1.448 ( 0.355 -0.433 -0.739) 0.927 1.459 ( -0.318 1.135 -0.033) 1.180 1.467 ( -0.416 1.109 -0.589) 1.323 1.474 ( 0.238 2.210 -1.491) 2.676 1.501 ( 0.204 0.200 -0.583) 0.649 1.510 ( -0.116 0.558 0.054) 0.573 1.519 ( 0.392 -0.511 -1.069) 1.248 1.536 ( -0.220 -1.800 -1.146) 2.145 1.544 ( 0.629 -2.228 0.090) 2.317 1.567 ( 1.223 0.083 1.045) 1.611 1.583 ( 0.619 -0.121 -0.018) 0.631 1.587 ( -0.048 -0.477 0.491) 0.686 1.604 ( 1.690 -1.929 0.670) 2.651 1.649 ( 0.542 0.582 -0.384) 0.883 1.656 ( -0.148 -0.058 -1.144) 1.155 1.682 ( 0.025 -0.159 0.605) 0.626 1.683 ( -0.099 -0.581 -0.521) 0.787 1.724 ( -0.573 0.952 0.001) 1.112 1.729 ( -0.280 0.686 0.565) 0.932 1.751 ( 0.143 1.810 0.366) 1.852 1.768 ( -0.989 0.879 1.109) 1.726 1.780 ( 0.012 -0.279 0.367) 0.462 1.808 ( -1.523 -1.338 0.125) 2.031 1.821 ( -0.571 1.267 0.243) 1.410 1.837 ( -0.417 -0.238 0.846) 0.972 1.874 ( -1.004 0.350 -0.422) 1.144 1.881 ( -0.858 0.225 -0.076) 0.890 1.890 ( -1.376 -0.233 0.249) 1.418 1.899 ( -0.392 -0.540 0.089) 0.673 1.931 ( 1.132 0.490 -0.119) 1.239 1.938 ( 0.700 0.378 -0.098) 0.801 1.952 ( 0.189 -0.237 0.742) 0.802 1.964 ( 0.434 -1.041 -0.193) 1.145 2.007 ( 0.468 0.596 0.831) 1.125 2.015 ( -1.641 0.035 0.371) 1.683 2.021 ( -1.724 -0.510 -0.166) 1.806 2.028 ( -0.539 -0.429 0.311) 0.756 2.034 ( -1.406 0.825 -0.054) 1.631 2.054 ( -1.445 -0.761 -0.320) 1.664 2.073 ( -0.127 -0.448 0.036) 0.467 2.082 ( 0.686 -0.930 0.401) 1.223 2.096 ( -0.309 1.284 0.483) 1.406 2.125 ( -0.278 -0.682 -0.055) 0.738 2.131 ( -1.433 0.362 0.234) 1.496 2.143 ( -0.493 -0.288 0.182) 0.599 2.156 ( 0.750 0.198 0.027) 0.776 2.164 ( 0.167 -0.324 0.001) 0.365 2.198 ( -0.796 0.974 -0.354) 1.307 2.211 ( -0.184 0.056 -0.454) 0.493 2.225 ( -0.265 -0.107 -0.376) 0.472 2.230 ( -0.616 -0.453 -0.317) 0.828 2.236 ( 0.309 0.062 -0.539) 0.625 2.247 ( -0.160 -0.691 -0.414) 0.821 2.464 ( 0.157 0.102 0.099) 0.212 2.467 ( -0.000 -0.114 0.018) 0.116 2.471 ( 0.299 0.079 -0.084) 0.321 2.472 ( 0.169 0.029 -0.162) 0.236 2.535 ( 0.117 0.246 0.175) 0.324 2.540 ( -0.013 -0.099 0.036) 0.106 2.544 ( 0.235 0.149 -0.118) 0.302 2.547 ( 0.440 -0.105 0.201) 0.495 2.700 ( -0.041 0.251 0.112) 0.278 2.706 ( 0.154 -0.274 0.126) 0.338 2.716 ( -0.053 0.183 -0.261) 0.323 2.718 ( 0.066 0.015 -0.225) 0.235 2.769 ( -0.049 0.241 -0.088) 0.262 2.774 ( -0.129 -0.139 -0.095) 0.212 2.777 ( -0.317 0.046 0.047) 0.324 2.782 ( -0.186 -0.191 0.133) 0.298 2.824 ( 0.252 0.413 0.173) 0.514 2.834 ( 0.133 -0.346 -0.167) 0.406 2.842 ( 0.020 -0.042 0.157) 0.164 2.846 ( -0.100 -0.243 -0.181) 0.319 2.898 ( 0.122 0.045 -0.020) 0.131 2.900 ( 0.173 -0.116 0.040) 0.212 2.921 ( 0.225 0.038 -0.030) 0.230 2.922 ( 0.316 -0.162 0.042) 0.357 3.055 ( 0.094 0.342 0.077) 0.363 3.064 ( -0.209 -0.427 0.139) 0.495 3.081 ( -0.149 0.245 0.011) 0.287 3.087 ( -0.096 -0.303 -0.066) 0.325 3.146 ( 0.235 0.037 0.328) 0.405 3.147 ( 0.246 -0.022 0.283) 0.376 3.159 ( -0.274 0.082 -0.253) 0.382 3.161 ( -0.160 -0.035 -0.201) 0.259 3.170 ( -0.148 0.214 -0.144) 0.298 3.172 ( 0.070 0.101 0.057) 0.136 3.178 ( 0.252 -0.055 0.055) 0.264 3.181 ( 0.086 -0.203 -0.215) 0.308 3.253 ( 0.096 0.306 0.040) 0.324 3.261 ( 0.015 0.385 0.120) 0.404 3.262 ( 0.100 -0.263 -0.069) 0.290 3.273 ( 0.011 -0.516 0.004) 0.517 3.351 ( 0.183 0.666 0.110) 0.699 3.360 ( -0.129 0.120 -0.288) 0.338 3.374 ( 0.268 -0.238 0.319) 0.480 3.379 ( -0.101 -0.441 -0.151) 0.477 ======================= Grid point 9 (7/20) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 2.535 2.729 1.454) 3.998 0.353 ( 4.098 3.078 1.446) 5.326 0.361 ( 0.753 -1.999 -0.256) 2.152 0.397 ( 0.063 0.271 -1.766) 1.788 0.409 ( -0.045 0.607 1.024) 1.191 0.430 ( 0.058 -1.170 0.558) 1.297 0.469 ( 0.635 -1.331 1.800) 2.327 0.472 ( -2.061 -0.743 0.272) 2.208 0.501 ( 0.144 0.101 -0.076) 0.191 0.512 ( 2.067 0.053 -0.942) 2.272 0.530 ( -0.133 -0.094 -1.829) 1.836 0.531 ( -0.591 -0.862 -1.581) 1.895 0.553 ( 1.518 0.556 0.380) 1.661 0.574 ( 2.746 -1.073 0.493) 2.989 0.601 ( -0.609 1.881 0.149) 1.982 0.622 ( -0.397 0.296 0.760) 0.907 0.631 ( 1.253 0.642 0.868) 1.655 0.645 ( -0.138 -0.526 -0.224) 0.589 0.662 ( 3.274 0.330 -0.416) 3.316 0.672 ( 0.172 1.658 0.095) 1.670 0.689 ( 1.887 -0.853 0.404) 2.110 0.706 ( 0.002 0.365 -0.558) 0.667 0.716 ( 0.178 -0.779 0.234) 0.833 0.738 ( 1.905 -1.302 -0.259) 2.322 0.790 ( -0.500 0.309 0.100) 0.596 0.798 ( -1.262 -0.435 -0.162) 1.345 0.833 ( -0.190 1.388 0.207) 1.416 0.849 ( 0.179 0.040 0.303) 0.355 0.903 ( 0.903 0.451 -0.032) 1.010 0.916 ( 0.627 -0.284 0.025) 0.689 0.937 ( 0.269 0.560 -0.024) 0.622 0.949 ( 0.715 0.340 0.300) 0.846 0.970 ( 0.418 0.433 0.363) 0.702 0.999 ( 1.471 -0.874 0.549) 1.797 1.016 ( -0.061 -0.797 -0.882) 1.190 1.029 ( -0.124 -1.057 -0.230) 1.089 1.035 ( 0.489 0.366 -0.608) 0.861 1.044 ( 0.406 -0.078 0.544) 0.683 1.082 ( -0.984 1.023 0.053) 1.420 1.096 ( -0.375 0.126 -0.667) 0.775 1.101 ( -0.715 0.383 0.262) 0.853 1.111 ( -0.205 0.309 -0.136) 0.395 1.127 ( -0.307 -0.919 0.202) 0.989 1.141 ( 1.049 -1.050 0.149) 1.492 1.222 ( 0.455 0.426 -0.285) 0.685 1.227 ( 0.679 0.046 -0.001) 0.680 1.239 ( -0.134 -0.255 0.780) 0.831 1.245 ( 0.390 -0.569 0.414) 0.804 1.302 ( 1.456 -0.465 -0.153) 1.536 1.308 ( 0.947 -0.937 0.437) 1.402 1.336 ( -0.412 0.171 1.278) 1.354 1.349 ( 0.154 -0.425 1.044) 1.138 1.363 ( -0.067 0.337 -0.134) 0.369 1.366 ( 0.639 0.249 0.341) 0.766 1.374 ( 0.459 0.384 0.244) 0.646 1.390 ( -0.261 0.396 0.174) 0.505 1.396 ( 0.545 -0.183 -0.451) 0.731 1.411 ( -0.140 -0.416 -1.029) 1.119 1.423 ( -0.395 0.052 -0.694) 0.801 1.429 ( -0.359 -0.423 -0.973) 1.120 1.452 ( -0.327 0.766 -0.638) 1.049 1.467 ( 0.126 0.538 -0.407) 0.687 1.478 ( 0.488 2.318 -1.048) 2.591 1.488 ( -0.808 0.429 -0.329) 0.972 1.506 ( -0.123 -0.606 -0.625) 0.879 1.521 ( -0.088 0.635 0.427) 0.770 1.532 ( 1.358 -0.760 -1.377) 2.078 1.559 ( 0.948 -2.007 -0.121) 2.223 1.577 ( 0.166 0.657 0.402) 0.788 1.588 ( -0.345 -0.573 0.821) 1.059 1.599 ( 1.086 0.295 -0.658) 1.303 1.621 ( -0.484 -0.698 -1.042) 1.344 1.636 ( 0.233 -0.479 -1.309) 1.414 1.651 ( 0.235 -1.012 -1.212) 1.597 1.670 ( -0.256 0.478 0.170) 0.568 1.697 ( -0.188 -0.946 0.164) 0.978 1.713 ( -0.744 0.698 1.144) 1.533 1.722 ( -1.141 0.031 0.359) 1.197 1.756 ( -1.077 1.418 0.437) 1.833 1.769 ( 0.234 0.196 0.207) 0.369 1.781 ( -0.851 1.160 0.481) 1.517 1.792 ( 0.545 1.045 0.518) 1.287 1.815 ( -1.382 -0.651 -0.067) 1.529 1.822 ( 0.083 -0.624 2.183) 2.272 1.860 ( -0.863 0.141 0.853) 1.222 1.872 ( -0.917 -0.646 0.484) 1.222 1.887 ( 0.177 0.187 0.661) 0.709 1.894 ( -0.331 -0.376 0.343) 0.608 1.937 ( 0.157 0.920 -0.185) 0.951 1.949 ( -0.062 0.439 0.045) 0.445 1.958 ( 0.229 -0.328 -0.015) 0.400 1.962 ( 0.153 -0.681 -0.119) 0.708 1.970 ( -2.009 0.222 -0.265) 2.039 1.989 ( -1.059 -1.146 -0.178) 1.570 2.013 ( -0.545 0.686 -0.550) 1.035 2.028 ( -0.328 0.106 -0.447) 0.564 2.036 ( 0.257 0.519 -0.246) 0.629 2.044 ( 0.323 -0.727 0.726) 1.077 2.063 ( -0.410 0.228 0.118) 0.484 2.081 ( -0.681 -0.570 -0.580) 1.061 2.099 ( -0.292 0.728 -0.552) 0.960 2.107 ( 0.296 0.612 0.443) 0.811 2.118 ( -0.842 -0.722 -0.388) 1.175 2.129 ( -0.401 -0.958 -0.245) 1.067 2.154 ( -1.038 0.402 -0.279) 1.148 2.165 ( -0.600 -0.327 0.529) 0.864 2.181 ( -0.379 0.497 0.576) 0.850 2.193 ( -1.383 -0.406 -0.460) 1.513 2.219 ( -0.125 0.231 -0.185) 0.321 2.226 ( -0.091 -0.209 -0.038) 0.231 2.237 ( 0.206 0.334 -0.356) 0.530 2.246 ( 0.246 -0.460 -0.057) 0.525 2.466 ( 0.051 -0.024 0.017) 0.059 2.467 ( 0.003 -0.056 -0.071) 0.091 2.475 ( 0.237 0.086 0.000) 0.252 2.476 ( 0.243 0.050 0.055) 0.254 2.537 ( 0.028 0.050 -0.054) 0.079 2.539 ( -0.027 -0.115 -0.044) 0.126 2.548 ( 0.273 0.412 -0.005) 0.495 2.556 ( 0.356 -0.244 0.167) 0.463 2.705 ( 0.365 0.101 0.286) 0.474 2.709 ( 0.008 -0.211 -0.028) 0.213 2.714 ( 0.270 -0.045 -0.108) 0.294 2.716 ( 0.011 -0.151 -0.314) 0.349 2.765 ( -0.321 0.386 -0.103) 0.512 2.770 ( -0.449 -0.090 -0.081) 0.465 2.772 ( -0.116 0.330 0.101) 0.364 2.779 ( -0.161 -0.204 0.120) 0.286 2.829 ( 0.257 0.364 0.150) 0.470 2.833 ( -0.054 0.114 -0.279) 0.306 2.841 ( -0.205 -0.137 -0.236) 0.342 2.847 ( 0.180 -0.516 0.227) 0.591 2.900 ( 0.115 0.105 0.003) 0.156 2.904 ( 0.181 -0.192 0.087) 0.278 2.924 ( 0.188 0.115 -0.046) 0.225 2.927 ( 0.251 -0.162 0.012) 0.299 3.057 ( 0.090 0.172 0.006) 0.194 3.061 ( -0.238 -0.217 0.134) 0.348 3.078 ( -0.149 0.277 0.015) 0.315 3.085 ( -0.104 -0.277 -0.088) 0.308 3.151 ( -0.193 0.139 -0.152) 0.282 3.153 ( 0.160 0.009 0.235) 0.284 3.154 ( 0.145 -0.049 0.152) 0.216 3.155 ( -0.255 -0.077 -0.252) 0.367 3.169 ( 0.102 0.171 -0.115) 0.230 3.174 ( 0.079 -0.164 0.020) 0.183 3.179 ( 0.162 0.232 -0.077) 0.293 3.187 ( 0.322 -0.286 0.229) 0.488 3.255 ( 0.109 0.215 0.020) 0.242 3.262 ( -0.000 0.101 0.157) 0.186 3.263 ( 0.110 -0.018 -0.106) 0.154 3.273 ( -0.031 -0.440 -0.015) 0.441 3.355 ( 0.085 0.357 -0.008) 0.367 3.358 ( 0.139 0.244 0.079) 0.292 3.374 ( -0.208 -0.063 -0.263) 0.342 3.380 ( 0.171 -0.417 0.190) 0.489 ======================= Grid point 10 (8/20) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 0.000 1.595 -0.000) 1.595 0.363 ( -0.000 0.615 -0.000) 0.615 0.376 ( 0.000 -0.861 0.000) 0.861 0.385 ( 0.000 0.081 -0.000) 0.081 0.418 ( 0.000 -0.013 -0.000) 0.013 0.438 ( 0.000 -0.730 -0.000) 0.730 0.453 ( 0.000 0.503 0.000) 0.503 0.472 ( 0.000 -1.205 -0.000) 1.205 0.497 ( 0.000 1.048 0.000) 1.048 0.522 ( 0.000 0.112 -0.000) 0.112 0.526 ( 0.000 -0.937 -0.000) 0.937 0.528 ( -0.000 -0.852 0.000) 0.852 0.572 ( 0.000 0.903 0.000) 0.903 0.590 ( 0.000 0.482 0.000) 0.482 0.594 ( 0.000 0.983 0.000) 0.983 0.624 ( 0.000 -0.817 0.000) 0.817 0.634 ( 0.000 -0.258 0.000) 0.258 0.642 ( 0.000 -0.749 0.000) 0.749 0.663 ( 0.000 -0.301 -0.000) 0.301 0.671 ( 0.000 0.722 0.000) 0.722 0.710 ( 0.000 2.379 -0.000) 2.379 0.729 ( 0.184 -1.393 -0.794) 1.614 0.729 ( -0.184 -0.910 0.794) 1.221 0.759 ( 0.000 -1.695 0.000) 1.695 0.791 ( 0.000 0.241 -0.000) 0.241 0.797 ( 0.000 -0.141 -0.000) 0.141 0.829 ( 0.000 1.878 0.000) 1.878 0.850 ( 0.000 0.070 -0.000) 0.070 0.912 ( 0.000 -0.276 0.000) 0.276 0.919 ( 0.000 -0.537 0.000) 0.537 0.947 ( 0.000 0.705 0.000) 0.705 0.957 ( 0.000 0.213 0.000) 0.213 0.995 ( 0.000 0.459 0.000) 0.459 1.000 ( -0.000 0.086 -0.000) 0.086 1.009 ( 0.000 0.451 -0.000) 0.451 1.018 ( 0.000 -0.202 0.000) 0.202 1.046 ( 0.000 -0.572 -0.000) 0.572 1.052 ( 0.000 -1.139 -0.000) 1.139 1.070 ( 0.000 1.259 0.000) 1.259 1.088 ( 0.000 1.186 0.000) 1.186 1.091 ( -0.000 -0.497 0.000) 0.497 1.114 ( 0.000 1.698 -0.000) 1.698 1.122 ( 0.000 -1.480 0.000) 1.480 1.156 ( 0.000 -1.471 -0.000) 1.471 1.227 ( 0.000 0.794 -0.000) 0.794 1.232 ( 0.000 0.506 0.000) 0.506 1.244 ( 0.000 -0.539 -0.000) 0.539 1.250 ( 0.000 -0.698 -0.000) 0.698 1.315 ( 0.000 -0.792 -0.000) 0.792 1.318 ( 0.000 -0.786 0.000) 0.786 1.346 ( 0.000 1.073 0.000) 1.073 1.356 ( 0.000 0.235 -0.000) 0.235 1.359 ( 0.000 0.338 0.000) 0.338 1.379 ( 0.000 1.113 -0.000) 1.113 1.385 ( 0.000 -0.775 0.000) 0.775 1.387 ( 0.000 0.280 -0.000) 0.280 1.391 ( 0.000 -0.566 0.000) 0.566 1.401 ( 0.000 -0.603 0.000) 0.603 1.413 ( 0.000 -0.169 0.000) 0.169 1.427 ( 0.000 -1.290 -0.000) 1.290 1.436 ( 0.000 1.087 0.000) 1.087 1.466 ( 0.000 -0.615 0.000) 0.615 1.475 ( 0.000 0.202 -0.000) 0.202 1.482 ( 0.000 2.817 -0.000) 2.817 1.500 ( 0.000 -0.100 -0.000) 0.100 1.522 ( 0.000 0.597 0.000) 0.597 1.539 ( 0.000 -0.460 0.000) 0.460 1.569 ( 0.000 -2.530 -0.000) 2.530 1.581 ( 0.000 0.597 -0.000) 0.597 1.589 ( 0.000 0.395 0.000) 0.395 1.606 ( 0.000 0.152 0.000) 0.152 1.606 ( -0.000 0.583 -0.000) 0.583 1.627 ( 0.000 -0.022 0.000) 0.022 1.656 ( 0.000 -1.687 -0.000) 1.687 1.670 ( 0.000 0.383 -0.000) 0.383 1.699 ( 0.000 -1.066 0.000) 1.066 1.702 ( -0.000 0.350 0.000) 0.350 1.708 ( 0.000 -1.169 -0.000) 1.169 1.748 ( 0.000 2.115 -0.000) 2.115 1.765 ( 0.000 0.676 0.000) 0.676 1.781 ( 0.000 -0.720 -0.000) 0.720 1.782 ( -0.000 -0.426 0.000) 0.426 1.826 ( 0.000 0.351 -0.000) 0.351 1.837 ( 0.000 0.184 0.000) 0.184 1.853 ( 0.000 0.538 0.000) 0.538 1.870 ( 0.000 -0.867 -0.000) 0.867 1.880 ( 0.000 0.799 0.000) 0.799 1.900 ( 0.000 -0.452 0.000) 0.452 1.939 ( -0.000 1.170 0.000) 1.170 1.946 ( 0.000 0.096 0.000) 0.096 1.948 ( 0.000 0.038 -0.000) 0.038 1.964 ( 0.000 0.195 -0.000) 0.195 1.970 ( 0.000 0.289 0.000) 0.289 1.980 ( 0.000 -1.156 0.000) 1.156 2.002 ( -0.000 -0.428 -0.000) 0.428 2.005 ( 0.000 -0.364 0.000) 0.364 2.036 ( 0.000 1.130 0.000) 1.130 2.051 ( 0.000 -0.020 0.000) 0.020 2.070 ( 0.000 -0.032 0.000) 0.032 2.072 ( 0.000 -0.003 0.000) 0.003 2.097 ( 0.000 -0.455 0.000) 0.455 2.106 ( 0.000 -0.774 -0.000) 0.774 2.118 ( 0.000 0.636 0.000) 0.636 2.127 ( 0.000 0.145 -0.000) 0.145 2.141 ( 0.000 -0.087 0.000) 0.087 2.148 ( -0.000 -0.801 -0.000) 0.801 2.177 ( 0.000 0.488 0.000) 0.488 2.186 ( 0.000 -0.197 0.000) 0.197 2.220 ( 0.000 0.067 0.000) 0.067 2.222 ( -0.000 -0.033 -0.000) 0.033 2.238 ( 0.000 0.395 -0.000) 0.395 2.248 ( 0.000 -0.421 0.000) 0.421 2.466 ( 0.000 -0.068 -0.000) 0.068 2.467 ( 0.000 -0.091 0.000) 0.091 2.477 ( 0.000 0.121 0.000) 0.121 2.478 ( 0.000 0.036 -0.000) 0.036 2.537 ( 0.000 0.016 0.000) 0.016 2.539 ( 0.000 -0.113 0.000) 0.113 2.551 ( 0.000 0.466 0.000) 0.466 2.560 ( 0.000 -0.288 0.000) 0.288 2.708 ( 0.000 -0.126 0.000) 0.126 2.710 ( 0.000 -0.268 -0.000) 0.268 2.718 ( 0.000 -0.074 -0.000) 0.074 2.718 ( -0.000 -0.119 0.000) 0.119 2.760 ( 0.000 0.424 -0.000) 0.424 2.764 ( 0.000 0.054 -0.000) 0.054 2.772 ( 0.000 0.389 0.000) 0.389 2.779 ( 0.000 -0.214 0.000) 0.214 2.831 ( 0.000 0.234 0.000) 0.234 2.834 ( 0.000 0.550 0.000) 0.550 2.837 ( 0.000 -0.263 -0.000) 0.263 2.849 ( 0.000 -0.651 0.000) 0.651 2.901 ( 0.000 0.137 0.000) 0.137 2.906 ( 0.000 -0.254 0.000) 0.254 2.926 ( 0.000 0.176 0.000) 0.176 2.930 ( 0.000 -0.173 0.000) 0.173 3.058 ( 0.000 0.061 0.000) 0.061 3.059 ( 0.000 -0.088 -0.000) 0.088 3.077 ( 0.000 0.278 0.000) 0.278 3.084 ( 0.000 -0.255 0.000) 0.255 3.147 ( 0.000 0.157 0.000) 0.157 3.150 ( 0.000 -0.084 0.000) 0.084 3.156 ( 0.000 0.056 -0.000) 0.056 3.157 ( 0.000 -0.055 -0.000) 0.055 3.170 ( 0.000 0.075 -0.000) 0.075 3.175 ( 0.000 -0.267 -0.000) 0.267 3.182 ( 0.000 0.416 -0.000) 0.416 3.191 ( 0.000 -0.346 -0.000) 0.346 3.256 ( 0.000 0.161 0.000) 0.161 3.263 ( 0.000 -0.356 0.000) 0.356 3.263 ( 0.000 0.403 -0.000) 0.403 3.273 ( 0.000 -0.379 0.000) 0.379 3.354 ( 0.000 0.336 0.000) 0.336 3.363 ( 0.000 -0.315 0.000) 0.315 3.369 ( 0.000 0.593 -0.000) 0.593 3.383 ( 0.000 -0.489 0.000) 0.489 ======================= Grid point 21 (9/20) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.157 ( -2.359 0.000 6.499) 6.914 0.168 ( -0.713 0.000 6.728) 6.766 0.281 ( 0.596 0.000 -3.385) 3.437 0.289 ( 2.249 0.000 -2.012) 3.018 0.368 ( 0.591 0.000 -0.147) 0.609 0.379 ( 3.475 0.000 11.828) 12.328 0.397 ( -1.133 0.000 -2.581) 2.818 0.463 ( -0.515 0.000 0.236) 0.566 0.484 ( -0.195 0.000 -1.627) 1.639 0.498 ( -0.170 0.000 0.408) 0.442 0.513 ( 1.229 0.000 1.967) 2.319 0.536 ( -0.122 0.000 -0.529) 0.543 0.540 ( -0.295 0.000 0.405) 0.501 0.573 ( 0.317 0.000 0.633) 0.707 0.590 ( -0.494 0.000 0.365) 0.614 0.596 ( -0.969 0.000 -0.093) 0.973 0.604 ( 0.900 0.000 2.305) 2.474 0.640 ( 0.439 0.000 3.374) 3.402 0.641 ( -1.590 0.000 -1.996) 2.552 0.656 ( -0.313 0.000 -1.415) 1.449 0.668 ( 0.420 0.000 -1.399) 1.461 0.711 ( 0.454 0.000 -0.576) 0.734 0.713 ( -0.182 0.000 -0.717) 0.740 0.753 ( -1.682 0.000 -5.091) 5.362 0.822 ( 0.064 0.000 0.459) 0.464 0.831 ( -0.026 0.000 0.211) 0.212 0.841 ( 0.720 0.000 -0.030) 0.721 0.846 ( 0.088 0.000 -0.404) 0.414 0.907 ( -0.118 0.000 1.010) 1.017 0.923 ( -1.683 0.000 0.046) 1.683 0.925 ( -0.338 0.000 -0.686) 0.765 0.930 ( 1.002 0.000 -0.558) 1.147 0.953 ( -0.881 0.000 0.204) 0.904 0.958 ( 2.156 0.000 -0.466) 2.206 0.978 ( -0.400 0.000 0.001) 0.400 0.999 ( 0.692 0.000 -2.013) 2.129 1.051 ( -0.891 0.000 2.359) 2.522 1.078 ( 0.752 0.000 1.132) 1.359 1.083 ( -1.114 0.000 -0.839) 1.395 1.088 ( 0.104 0.000 -0.333) 0.349 1.089 ( 0.906 0.000 0.289) 0.951 1.117 ( 0.409 0.000 -1.200) 1.268 1.159 ( -0.655 0.000 0.619) 0.901 1.177 ( -0.186 0.000 -1.073) 1.089 1.218 ( -0.276 0.000 0.530) 0.598 1.229 ( 0.078 0.000 0.008) 0.079 1.263 ( -1.206 0.000 2.026) 2.357 1.276 ( -0.249 0.000 0.684) 0.728 1.293 ( 0.761 0.000 0.478) 0.899 1.306 ( -0.341 0.000 0.436) 0.553 1.309 ( 0.835 0.000 -0.990) 1.295 1.317 ( 0.096 0.000 1.300) 1.304 1.332 ( 0.661 0.000 -0.764) 1.010 1.344 ( -0.235 0.000 -0.214) 0.318 1.357 ( -0.322 0.000 -0.562) 0.648 1.370 ( -0.146 0.000 -2.014) 2.019 1.393 ( 0.969 0.000 -0.146) 0.980 1.399 ( 0.212 0.000 -1.241) 1.259 1.414 ( -0.905 0.000 -0.278) 0.947 1.417 ( 0.691 0.000 -0.835) 1.084 1.444 ( 0.780 0.000 0.771) 1.097 1.455 ( -1.764 0.000 0.486) 1.829 1.472 ( 0.372 0.000 -0.326) 0.495 1.477 ( 0.600 0.000 -1.345) 1.473 1.518 ( -1.197 0.000 0.748) 1.411 1.524 ( -0.698 0.000 1.162) 1.356 1.553 ( 0.153 0.000 -1.017) 1.029 1.554 ( -0.735 0.000 -0.920) 1.177 1.559 ( 1.890 0.000 0.220) 1.903 1.587 ( 1.678 0.000 2.364) 2.899 1.591 ( -0.649 0.000 -1.514) 1.647 1.623 ( -1.356 0.000 1.169) 1.791 1.630 ( 1.725 0.000 0.124) 1.730 1.654 ( -0.680 0.000 -3.363) 3.431 1.677 ( 0.452 0.000 0.646) 0.789 1.700 ( -0.596 0.000 -1.139) 1.286 1.702 ( 0.858 0.000 0.602) 1.048 1.720 ( -1.594 0.000 -1.049) 1.909 1.737 ( -1.194 0.000 1.276) 1.748 1.770 ( 0.102 0.000 -1.695) 1.698 1.795 ( 1.943 0.000 1.583) 2.506 1.809 ( -2.486 0.000 0.538) 2.544 1.842 ( 1.761 0.000 1.606) 2.384 1.845 ( 0.070 0.000 0.730) 0.733 1.876 ( 0.290 0.000 -0.893) 0.939 1.890 ( -1.602 0.000 -1.606) 2.268 1.909 ( -0.465 0.000 0.474) 0.665 1.915 ( -0.023 0.000 0.081) 0.084 1.925 ( 0.208 0.000 0.896) 0.920 1.936 ( -0.853 0.000 -0.187) 0.874 1.967 ( 0.135 0.000 0.933) 0.943 1.968 ( 0.767 0.000 0.551) 0.944 2.002 ( -0.057 0.000 0.721) 0.723 2.012 ( 0.516 0.000 -0.105) 0.526 2.044 ( 0.917 0.000 0.912) 1.293 2.056 ( -0.333 0.000 -0.338) 0.474 2.067 ( -0.651 0.000 0.635) 0.910 2.081 ( 0.178 0.000 -0.515) 0.545 2.082 ( -0.622 0.000 1.227) 1.376 2.102 ( -1.035 0.000 1.399) 1.740 2.106 ( 1.215 0.000 0.160) 1.226 2.116 ( 0.735 0.000 1.265) 1.463 2.124 ( 0.955 0.000 -1.057) 1.425 2.137 ( 0.277 0.000 -0.934) 0.974 2.157 ( 0.524 0.000 0.690) 0.866 2.162 ( 0.556 0.000 0.600) 0.817 2.183 ( -0.615 0.000 -1.258) 1.400 2.199 ( -0.307 0.000 -1.169) 1.209 2.223 ( -0.110 0.000 -0.870) 0.877 2.227 ( -0.315 0.000 -0.706) 0.773 2.242 ( -0.477 0.000 -0.213) 0.522 2.243 ( 0.560 0.000 -0.729) 0.919 2.460 ( 0.120 0.000 0.096) 0.154 2.463 ( -0.168 0.000 -0.105) 0.198 2.467 ( -0.020 0.000 0.082) 0.084 2.469 ( 0.000 0.000 -0.068) 0.068 2.533 ( 0.165 0.000 0.325) 0.365 2.538 ( -0.076 0.000 -0.157) 0.174 2.543 ( -0.301 0.000 0.083) 0.312 2.544 ( 0.319 0.000 0.075) 0.327 2.705 ( -0.466 0.000 0.177) 0.498 2.705 ( 0.356 0.000 0.235) 0.426 2.709 ( 0.241 0.000 -0.220) 0.326 2.712 ( -0.204 0.000 -0.295) 0.358 2.767 ( -0.067 0.000 0.205) 0.216 2.774 ( 0.089 0.000 -0.359) 0.370 2.783 ( -0.151 0.000 0.202) 0.252 2.786 ( 0.107 0.000 -0.115) 0.157 2.820 ( 0.170 0.000 0.461) 0.491 2.831 ( -0.080 0.000 -0.524) 0.530 2.845 ( 0.227 0.000 0.200) 0.303 2.849 ( -0.239 0.000 -0.157) 0.286 2.898 ( -0.062 0.000 0.058) 0.085 2.900 ( 0.072 0.000 -0.050) 0.088 2.918 ( -0.066 0.000 0.043) 0.079 2.920 ( 0.286 0.000 -0.056) 0.291 3.056 ( -0.243 0.000 0.648) 0.692 3.071 ( 0.331 0.000 -0.578) 0.666 3.082 ( -0.076 0.000 0.318) 0.327 3.089 ( 0.058 0.000 -0.302) 0.308 3.147 ( 0.223 0.000 0.448) 0.500 3.149 ( 0.046 0.000 0.467) 0.469 3.157 ( -0.217 0.000 -0.388) 0.445 3.160 ( -0.067 0.000 -0.430) 0.436 3.164 ( -0.126 0.000 0.015) 0.127 3.166 ( 0.019 0.000 -0.202) 0.203 3.179 ( 0.230 0.000 0.196) 0.302 3.183 ( -0.322 0.000 -0.176) 0.367 3.250 ( 0.007 0.000 0.189) 0.189 3.253 ( 0.000 0.000 -0.084) 0.084 3.269 ( -0.092 0.000 0.360) 0.372 3.277 ( 0.100 0.000 -0.295) 0.311 3.342 ( 0.074 0.000 0.346) 0.354 3.352 ( -0.138 0.000 -0.495) 0.514 3.379 ( 0.310 0.000 0.359) 0.474 3.385 ( -0.216 0.000 -0.211) 0.302 ======================= Grid point 22 (10/20) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 2.642 0.000 4.640) 5.339 0.254 ( 5.956 0.000 1.112) 6.059 0.341 ( 5.584 0.000 -0.793) 5.640 0.354 ( 7.701 0.000 -4.894) 9.124 0.369 ( -0.001 0.000 -1.727) 1.727 0.385 ( 1.281 0.000 1.936) 2.321 0.467 ( -0.140 0.000 0.689) 0.703 0.470 ( 0.078 0.000 -2.520) 2.521 0.488 ( -0.729 0.000 -1.620) 1.776 0.507 ( 2.338 0.000 2.444) 3.383 0.521 ( -0.109 0.000 -1.224) 1.229 0.539 ( 0.683 0.000 0.164) 0.702 0.556 ( -0.415 0.000 -2.671) 2.703 0.558 ( 0.503 0.000 2.702) 2.749 0.598 ( -0.457 0.000 0.807) 0.927 0.603 ( 2.099 0.000 2.126) 2.988 0.611 ( 1.145 0.000 -0.207) 1.164 0.631 ( 0.943 0.000 1.250) 1.566 0.651 ( 0.331 0.000 -0.304) 0.449 0.668 ( 0.572 0.000 0.384) 0.689 0.686 ( 0.736 0.000 3.618) 3.692 0.686 ( -1.696 0.000 -2.931) 3.386 0.709 ( 0.784 0.000 -1.214) 1.445 0.718 ( 0.600 0.000 0.468) 0.761 0.812 ( -1.711 0.000 0.404) 1.758 0.816 ( -1.115 0.000 -0.842) 1.397 0.832 ( -1.443 0.000 -0.528) 1.536 0.844 ( -0.238 0.000 -0.257) 0.350 0.896 ( -0.190 0.000 0.406) 0.448 0.906 ( -0.159 0.000 0.835) 0.850 0.937 ( 0.693 0.000 0.164) 0.712 0.944 ( 0.153 0.000 -0.054) 0.162 0.965 ( 2.273 0.000 -0.276) 2.290 0.967 ( 0.145 0.000 0.117) 0.186 0.978 ( 0.677 0.000 -0.130) 0.690 1.007 ( 1.054 0.000 -1.922) 2.192 1.057 ( -0.405 0.000 1.563) 1.615 1.058 ( -0.713 0.000 -0.461) 0.849 1.093 ( -0.602 0.000 1.380) 1.505 1.094 ( 0.437 0.000 -0.607) 0.749 1.108 ( 0.332 0.000 -1.421) 1.459 1.115 ( 2.070 0.000 0.123) 2.073 1.144 ( -1.716 0.000 1.658) 2.386 1.161 ( -0.755 0.000 -0.775) 1.082 1.221 ( 0.104 0.000 0.381) 0.395 1.229 ( -0.134 0.000 0.117) 0.178 1.248 ( -1.642 0.000 0.592) 1.745 1.262 ( -1.124 0.000 0.741) 1.346 1.307 ( 0.760 0.000 -0.453) 0.884 1.313 ( 1.059 0.000 -2.252) 2.489 1.329 ( 1.799 0.000 1.149) 2.134 1.342 ( 0.058 0.000 0.579) 0.582 1.348 ( 0.428 0.000 1.240) 1.311 1.351 ( 1.421 0.000 -0.055) 1.422 1.351 ( 0.811 0.000 -0.171) 0.829 1.365 ( 1.120 0.000 -1.280) 1.701 1.393 ( 0.786 0.000 -1.905) 2.061 1.398 ( 0.230 0.000 -0.260) 0.347 1.404 ( 0.401 0.000 -0.313) 0.508 1.426 ( -0.994 0.000 0.254) 1.026 1.436 ( 0.740 0.000 0.262) 0.785 1.454 ( -0.728 0.000 0.367) 0.815 1.458 ( -1.276 0.000 -0.224) 1.295 1.486 ( 1.357 0.000 -0.531) 1.458 1.505 ( -1.002 0.000 0.868) 1.326 1.521 ( -0.541 0.000 0.853) 1.010 1.536 ( -0.282 0.000 -0.572) 0.638 1.560 ( 0.536 0.000 0.391) 0.663 1.583 ( 0.836 0.000 -1.333) 1.574 1.590 ( 0.155 0.000 0.687) 0.705 1.601 ( -0.988 0.000 0.973) 1.386 1.611 ( -0.471 0.000 -2.944) 2.981 1.638 ( 2.398 0.000 1.348) 2.751 1.659 ( 0.831 0.000 -0.452) 0.946 1.681 ( -0.831 0.000 -1.147) 1.416 1.696 ( 0.433 0.000 -0.120) 0.449 1.703 ( 1.114 0.000 1.183) 1.625 1.721 ( -0.198 0.000 0.920) 0.942 1.731 ( -0.091 0.000 1.526) 1.528 1.765 ( -0.404 0.000 -1.177) 1.244 1.782 ( -0.756 0.000 -0.468) 0.888 1.816 ( -3.337 0.000 -0.790) 3.429 1.842 ( 1.513 0.000 1.790) 2.344 1.844 ( -1.711 0.000 -0.921) 1.944 1.873 ( 0.839 0.000 0.436) 0.946 1.888 ( 0.909 0.000 1.344) 1.623 1.900 ( -0.943 0.000 -0.160) 0.956 1.909 ( -0.170 0.000 0.132) 0.215 1.927 ( -0.522 0.000 -0.154) 0.544 1.941 ( 0.490 0.000 0.881) 1.008 1.966 ( -0.031 0.000 0.006) 0.032 1.981 ( 0.278 0.000 -0.032) 0.280 1.999 ( -0.376 0.000 -0.219) 0.435 2.013 ( -0.006 0.000 -0.585) 0.585 2.030 ( -3.525 0.000 0.517) 3.563 2.031 ( -1.581 0.000 -0.645) 1.707 2.051 ( -2.559 0.000 1.303) 2.872 2.069 ( -0.476 0.000 1.092) 1.191 2.072 ( -0.682 0.000 -0.446) 0.815 2.095 ( -1.691 0.000 -1.450) 2.227 2.096 ( -0.465 0.000 0.236) 0.521 2.109 ( -0.995 0.000 -0.791) 1.271 2.127 ( -0.650 0.000 -1.180) 1.348 2.134 ( 0.643 0.000 0.399) 0.757 2.163 ( -0.243 0.000 -0.868) 0.901 2.179 ( 0.846 0.000 1.041) 1.342 2.185 ( 0.235 0.000 1.867) 1.881 2.185 ( 0.179 0.000 -2.091) 2.099 2.216 ( -0.235 0.000 -0.549) 0.598 2.226 ( 0.364 0.000 0.319) 0.484 2.232 ( -0.454 0.000 -0.048) 0.456 2.248 ( 0.408 0.000 -0.072) 0.415 2.462 ( 0.193 0.000 -0.063) 0.203 2.466 ( 0.254 0.000 0.103) 0.274 2.470 ( 0.234 0.000 0.070) 0.245 2.471 ( 0.281 0.000 0.009) 0.281 2.535 ( -0.059 0.000 -0.310) 0.316 2.538 ( 0.193 0.000 0.219) 0.292 2.541 ( -0.031 0.000 0.014) 0.034 2.552 ( 0.541 0.000 -0.012) 0.541 2.702 ( 0.072 0.000 0.388) 0.394 2.705 ( -0.038 0.000 -0.365) 0.367 2.713 ( 0.182 0.000 -0.216) 0.283 2.714 ( 0.363 0.000 0.214) 0.422 2.765 ( -0.352 0.000 0.187) 0.398 2.771 ( -0.110 0.000 -0.171) 0.203 2.779 ( -0.460 0.000 0.057) 0.463 2.786 ( -0.076 0.000 -0.012) 0.076 2.826 ( -0.025 0.000 -0.549) 0.550 2.827 ( 0.190 0.000 0.445) 0.484 2.844 ( -0.234 0.000 -0.181) 0.295 2.852 ( 0.295 0.000 0.182) 0.347 2.899 ( 0.045 0.000 0.033) 0.056 2.903 ( 0.334 0.000 -0.001) 0.334 2.919 ( 0.119 0.000 -0.043) 0.126 2.923 ( 0.333 0.000 -0.127) 0.356 3.057 ( -0.189 0.000 0.503) 0.538 3.071 ( 0.255 0.000 -0.562) 0.617 3.079 ( -0.521 0.000 0.447) 0.687 3.085 ( -0.157 0.000 -0.438) 0.465 3.149 ( -0.276 0.000 -0.386) 0.474 3.154 ( -0.138 0.000 -0.456) 0.476 3.154 ( 0.133 0.000 0.368) 0.392 3.156 ( 0.144 0.000 0.384) 0.410 3.166 ( 0.268 0.000 0.177) 0.321 3.168 ( 0.203 0.000 -0.057) 0.210 3.178 ( -0.152 0.000 -0.191) 0.244 3.187 ( 0.433 0.000 0.254) 0.502 3.252 ( 0.117 0.000 0.151) 0.191 3.253 ( 0.115 0.000 -0.130) 0.173 3.270 ( -0.088 0.000 0.330) 0.341 3.276 ( 0.085 0.000 -0.335) 0.346 3.347 ( 0.038 0.000 -0.390) 0.392 3.349 ( 0.362 0.000 0.489) 0.608 3.378 ( -0.379 0.000 -0.351) 0.516 3.386 ( 0.196 0.000 0.232) 0.303 ======================= Grid point 23 (11/20) ======================= q-point: ( 0.33 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 2.812 0.000 2.711) 3.906 0.338 ( 5.133 0.000 -1.795) 5.438 0.360 ( 1.842 0.000 -5.456) 5.758 0.362 ( 0.381 0.000 -0.428) 0.573 0.413 ( -0.235 0.000 0.015) 0.235 0.438 ( 1.745 0.000 0.884) 1.956 0.456 ( 0.282 0.000 1.744) 1.766 0.456 ( -1.264 0.000 0.530) 1.371 0.485 ( 0.530 0.000 0.254) 0.588 0.526 ( -0.686 0.000 -0.029) 0.687 0.538 ( 1.386 0.000 0.268) 1.411 0.546 ( 0.312 0.000 -0.952) 1.001 0.566 ( -0.363 0.000 -0.104) 0.378 0.573 ( 0.904 0.000 0.097) 0.909 0.582 ( 2.390 0.000 -0.078) 2.391 0.634 ( -0.718 0.000 -3.094) 3.176 0.639 ( 0.726 0.000 0.231) 0.762 0.658 ( 0.124 0.000 1.137) 1.144 0.658 ( 0.367 0.000 0.942) 1.011 0.664 ( 2.505 0.000 -0.154) 2.510 0.674 ( -1.782 0.000 -0.540) 1.862 0.712 ( 1.245 0.000 -0.499) 1.342 0.729 ( 2.653 0.000 -1.339) 2.972 0.742 ( 1.680 0.000 2.176) 2.749 0.793 ( -0.871 0.000 -0.014) 0.871 0.804 ( 0.312 0.000 1.107) 1.150 0.807 ( -0.893 0.000 0.303) 0.943 0.838 ( 0.118 0.000 -0.290) 0.313 0.916 ( 1.426 0.000 0.548) 1.528 0.919 ( 1.161 0.000 0.067) 1.162 0.941 ( -0.699 0.000 -0.158) 0.716 0.942 ( -0.336 0.000 -0.009) 0.336 0.979 ( 0.232 0.000 -0.592) 0.636 0.983 ( -0.116 0.000 -1.706) 1.710 0.995 ( 0.602 0.000 1.383) 1.509 1.008 ( 2.125 0.000 -0.123) 2.129 1.054 ( 0.395 0.000 -0.119) 0.413 1.059 ( -0.331 0.000 0.506) 0.604 1.085 ( -1.671 0.000 1.835) 2.482 1.094 ( 0.262 0.000 -0.611) 0.665 1.111 ( -0.002 0.000 0.023) 0.023 1.125 ( -2.202 0.000 1.716) 2.792 1.141 ( -0.432 0.000 -0.501) 0.662 1.154 ( 1.962 0.000 -0.200) 1.972 1.225 ( 0.132 0.000 0.074) 0.151 1.230 ( -0.245 0.000 1.186) 1.211 1.231 ( 0.081 0.000 -0.984) 0.987 1.252 ( -0.544 0.000 -0.168) 0.570 1.305 ( 0.222 0.000 -2.542) 2.552 1.311 ( 1.400 0.000 -3.441) 3.715 1.345 ( -0.212 0.000 0.660) 0.694 1.348 ( 0.130 0.000 0.020) 0.131 1.358 ( -0.272 0.000 1.041) 1.076 1.362 ( -0.312 0.000 -0.077) 0.321 1.375 ( 0.524 0.000 0.668) 0.849 1.379 ( 1.787 0.000 0.963) 2.030 1.402 ( 1.546 0.000 -1.725) 2.316 1.403 ( -0.310 0.000 0.277) 0.416 1.413 ( -0.435 0.000 0.300) 0.528 1.428 ( 2.225 0.000 -0.541) 2.289 1.430 ( -0.070 0.000 0.256) 0.265 1.447 ( -0.323 0.000 0.961) 1.014 1.463 ( -0.367 0.000 2.188) 2.219 1.494 ( -0.009 0.000 -0.415) 0.415 1.512 ( 0.633 0.000 2.019) 2.116 1.526 ( 0.723 0.000 -0.107) 0.731 1.535 ( -0.331 0.000 0.752) 0.822 1.566 ( -0.885 0.000 0.586) 1.061 1.572 ( -0.029 0.000 -0.284) 0.285 1.589 ( 0.241 0.000 -2.018) 2.032 1.596 ( 1.360 0.000 -0.298) 1.393 1.618 ( -0.311 0.000 2.431) 2.451 1.655 ( -0.566 0.000 -0.367) 0.675 1.670 ( 0.705 0.000 -1.358) 1.530 1.672 ( 0.548 0.000 0.422) 0.692 1.692 ( -0.535 0.000 -1.448) 1.544 1.705 ( -1.291 0.000 0.518) 1.391 1.718 ( -1.664 0.000 -0.180) 1.673 1.743 ( 0.607 0.000 -0.566) 0.830 1.766 ( 1.436 0.000 -0.012) 1.436 1.771 ( 0.032 0.000 -0.100) 0.105 1.773 ( -0.552 0.000 0.776) 0.953 1.807 ( -1.356 0.000 -0.865) 1.608 1.854 ( -0.800 0.000 -0.571) 0.983 1.876 ( -2.957 0.000 -0.963) 3.110 1.881 ( -1.021 0.000 -0.910) 1.367 1.889 ( -0.325 0.000 0.617) 0.698 1.901 ( -0.040 0.000 -0.381) 0.383 1.938 ( 0.821 0.000 0.874) 1.199 1.944 ( -0.908 0.000 0.164) 0.923 1.971 ( -1.095 0.000 1.038) 1.508 1.983 ( -0.960 0.000 1.317) 1.630 1.984 ( 0.020 0.000 1.008) 1.009 1.985 ( 0.563 0.000 -1.306) 1.422 2.005 ( -0.733 0.000 -1.132) 1.349 2.009 ( -1.679 0.000 0.549) 1.766 2.024 ( -0.196 0.000 1.017) 1.036 2.050 ( 0.201 0.000 -1.362) 1.377 2.067 ( -1.110 0.000 0.472) 1.206 2.070 ( -0.160 0.000 0.258) 0.303 2.092 ( 0.166 0.000 -0.290) 0.334 2.108 ( 1.680 0.000 -0.098) 1.683 2.116 ( -0.168 0.000 -0.123) 0.208 2.138 ( -0.814 0.000 0.138) 0.826 2.148 ( -1.110 0.000 -0.270) 1.142 2.165 ( -0.808 0.000 -1.570) 1.765 2.184 ( -0.713 0.000 0.323) 0.783 2.192 ( -0.796 0.000 1.036) 1.307 2.215 ( 0.199 0.000 -0.285) 0.348 2.230 ( -0.072 0.000 0.844) 0.847 2.230 ( 0.034 0.000 -0.141) 0.145 2.254 ( 0.144 0.000 0.064) 0.158 2.466 ( 0.223 0.000 -0.001) 0.223 2.468 ( 0.052 0.000 0.036) 0.063 2.474 ( 0.136 0.000 0.068) 0.152 2.476 ( 0.197 0.000 0.028) 0.199 2.534 ( 0.228 0.000 -0.143) 0.269 2.542 ( 0.089 0.000 0.051) 0.103 2.542 ( 0.087 0.000 0.185) 0.205 2.558 ( 0.300 0.000 -0.255) 0.394 2.706 ( 0.471 0.000 -0.206) 0.514 2.712 ( -0.016 0.000 -0.166) 0.167 2.713 ( 0.693 0.000 0.444) 0.823 2.720 ( 0.115 0.000 0.032) 0.120 2.759 ( -0.489 0.000 0.225) 0.538 2.767 ( -0.225 0.000 -0.107) 0.249 2.768 ( -0.664 0.000 -0.015) 0.664 2.784 ( -0.179 0.000 -0.021) 0.180 2.824 ( 0.208 0.000 -0.235) 0.314 2.832 ( -0.101 0.000 0.341) 0.356 2.840 ( -0.010 0.000 0.023) 0.025 2.856 ( 0.114 0.000 -0.064) 0.130 2.900 ( 0.051 0.000 0.068) 0.086 2.907 ( 0.162 0.000 -0.176) 0.239 2.922 ( 0.212 0.000 0.136) 0.252 2.928 ( 0.308 0.000 -0.094) 0.322 3.058 ( -0.108 0.000 0.362) 0.378 3.071 ( 0.115 0.000 -0.364) 0.382 3.073 ( -0.620 0.000 0.524) 0.812 3.080 ( 0.107 0.000 -0.645) 0.654 3.145 ( 0.024 0.000 -0.045) 0.051 3.150 ( 0.001 0.000 -0.130) 0.130 3.157 ( -0.044 0.000 0.097) 0.107 3.158 ( -0.075 0.000 0.101) 0.126 3.170 ( 0.094 0.000 -0.196) 0.217 3.172 ( 0.186 0.000 0.041) 0.190 3.177 ( 0.187 0.000 0.133) 0.229 3.194 ( 0.165 0.000 -0.035) 0.169 3.254 ( 0.165 0.000 -0.135) 0.213 3.255 ( 0.087 0.000 0.066) 0.109 3.271 ( -0.135 0.000 0.276) 0.308 3.275 ( 0.094 0.000 -0.271) 0.287 3.347 ( 0.187 0.000 -0.168) 0.251 3.360 ( 0.322 0.000 0.323) 0.456 3.369 ( -0.304 0.000 -0.121) 0.327 3.388 ( -0.010 0.000 -0.026) 0.027 ======================= Grid point 24 (12/20) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( -2.478 0.000 1.552) 2.924 0.359 ( -3.492 0.000 0.217) 3.498 0.371 ( 2.745 0.000 0.293) 2.761 0.384 ( 1.099 0.000 -1.544) 1.896 0.405 ( 0.646 0.000 -1.728) 1.845 0.415 ( 1.378 0.000 -0.406) 1.437 0.458 ( 0.909 0.000 1.873) 2.082 0.499 ( -0.811 0.000 -0.980) 1.272 0.516 ( -0.048 0.000 2.446) 2.447 0.519 ( 1.881 0.000 1.410) 2.351 0.524 ( 0.345 0.000 -1.719) 1.754 0.531 ( -1.265 0.000 -1.140) 1.703 0.561 ( 0.006 0.000 -0.551) 0.551 0.572 ( 0.073 0.000 -0.494) 0.500 0.590 ( 0.307 0.000 0.115) 0.328 0.604 ( -3.152 0.000 -1.580) 3.526 0.644 ( 0.921 0.000 0.733) 1.177 0.652 ( -0.362 0.000 0.269) 0.451 0.671 ( 0.512 0.000 0.562) 0.761 0.672 ( -0.199 0.000 0.486) 0.526 0.704 ( -2.164 0.000 -0.507) 2.222 0.710 ( 2.947 0.000 0.635) 3.014 0.755 ( 0.600 0.000 -1.233) 1.371 0.776 ( -0.872 0.000 -0.876) 1.236 0.796 ( 0.606 0.000 0.858) 1.050 0.805 ( -0.601 0.000 0.538) 0.807 0.807 ( 0.197 0.000 1.185) 1.201 0.839 ( -0.110 0.000 -0.817) 0.824 0.921 ( -0.814 0.000 -0.496) 0.953 0.923 ( -1.339 0.000 -0.414) 1.401 0.935 ( -0.263 0.000 -0.700) 0.748 0.936 ( 0.530 0.000 -0.168) 0.556 0.954 ( 0.171 0.000 0.424) 0.458 0.976 ( 0.834 0.000 -1.434) 1.659 1.037 ( 0.988 0.000 0.489) 1.102 1.038 ( 1.290 0.000 0.874) 1.558 1.055 ( -0.553 0.000 0.402) 0.684 1.063 ( 0.391 0.000 0.028) 0.392 1.072 ( -0.969 0.000 0.907) 1.327 1.085 ( 0.535 0.000 -0.687) 0.871 1.100 ( -2.259 0.000 1.812) 2.896 1.115 ( 0.455 0.000 0.459) 0.647 1.151 ( 0.659 0.000 0.873) 1.094 1.161 ( -0.784 0.000 -0.773) 1.101 1.229 ( 0.241 0.000 -0.169) 0.295 1.230 ( 0.371 0.000 -0.037) 0.373 1.237 ( -0.463 0.000 1.579) 1.646 1.239 ( -0.320 0.000 -0.896) 0.951 1.280 ( -0.402 0.000 -2.858) 2.886 1.305 ( 1.183 0.000 -3.266) 3.474 1.347 ( 0.137 0.000 0.009) 0.138 1.352 ( 0.429 0.000 -0.265) 0.504 1.355 ( -0.439 0.000 0.401) 0.595 1.359 ( 0.117 0.000 -0.104) 0.157 1.381 ( -0.370 0.000 0.612) 0.715 1.392 ( -0.388 0.000 -0.131) 0.410 1.396 ( -0.533 0.000 0.634) 0.828 1.408 ( 0.470 0.000 -0.733) 0.871 1.430 ( 1.362 0.000 0.898) 1.631 1.438 ( -0.716 0.000 0.482) 0.863 1.448 ( 0.520 0.000 1.398) 1.492 1.461 ( -1.957 0.000 1.783) 2.648 1.464 ( 0.781 0.000 0.230) 0.814 1.500 ( 1.887 0.000 -1.228) 2.252 1.524 ( -1.386 0.000 0.820) 1.610 1.535 ( 0.342 0.000 -0.318) 0.467 1.538 ( 0.495 0.000 1.836) 1.902 1.563 ( -0.326 0.000 -0.182) 0.373 1.577 ( 1.359 0.000 0.411) 1.420 1.595 ( 0.730 0.000 -0.244) 0.770 1.623 ( -1.318 0.000 2.463) 2.794 1.628 ( 1.519 0.000 0.759) 1.698 1.638 ( 0.204 0.000 0.063) 0.213 1.656 ( -2.100 0.000 -1.704) 2.704 1.674 ( 1.341 0.000 -1.444) 1.971 1.682 ( -0.126 0.000 -0.313) 0.338 1.699 ( 1.900 0.000 -0.506) 1.966 1.704 ( -0.486 0.000 -1.587) 1.659 1.725 ( -1.470 0.000 0.154) 1.478 1.754 ( -0.372 0.000 -1.001) 1.068 1.784 ( 0.008 0.000 1.694) 1.694 1.791 ( 1.461 0.000 0.343) 1.501 1.813 ( -2.709 0.000 -0.483) 2.752 1.818 ( -2.299 0.000 -1.688) 2.852 1.833 ( 2.640 0.000 0.016) 2.640 1.842 ( -0.783 0.000 -1.229) 1.457 1.892 ( -0.124 0.000 -0.386) 0.406 1.893 ( -0.292 0.000 -0.018) 0.293 1.922 ( 0.282 0.000 0.350) 0.450 1.934 ( -0.826 0.000 -0.493) 0.962 1.975 ( -0.540 0.000 0.987) 1.125 1.983 ( -0.165 0.000 1.137) 1.149 1.995 ( 0.274 0.000 0.136) 0.306 1.997 ( -1.065 0.000 1.746) 2.045 2.003 ( 0.886 0.000 -0.051) 0.888 2.018 ( 2.363 0.000 -0.019) 2.363 2.028 ( -0.374 0.000 0.575) 0.686 2.048 ( -0.181 0.000 -0.816) 0.835 2.062 ( 0.331 0.000 -0.005) 0.331 2.065 ( -0.362 0.000 -0.280) 0.458 2.101 ( 0.973 0.000 -0.180) 0.989 2.109 ( -0.956 0.000 -0.612) 1.135 2.126 ( -0.179 0.000 0.367) 0.409 2.127 ( -0.144 0.000 0.300) 0.333 2.151 ( 0.196 0.000 0.539) 0.574 2.159 ( 3.465 0.000 0.079) 3.466 2.160 ( -1.856 0.000 -0.348) 1.888 2.175 ( -1.115 0.000 -0.968) 1.476 2.217 ( 0.175 0.000 0.279) 0.330 2.226 ( -0.218 0.000 -0.474) 0.521 2.240 ( 0.276 0.000 0.880) 0.922 2.253 ( -0.168 0.000 -0.255) 0.306 2.468 ( 0.031 0.000 0.018) 0.036 2.469 ( -0.011 0.000 0.012) 0.016 2.475 ( 0.027 0.000 0.060) 0.066 2.476 ( -0.108 0.000 -0.038) 0.115 2.539 ( 0.269 0.000 0.062) 0.276 2.541 ( -0.198 0.000 -0.102) 0.222 2.547 ( 0.062 0.000 0.458) 0.463 2.557 ( -0.072 0.000 -0.460) 0.466 2.713 ( 0.210 0.000 0.059) 0.218 2.715 ( -0.560 0.000 -0.120) 0.572 2.717 ( 0.621 0.000 0.178) 0.646 2.721 ( -0.316 0.000 -0.093) 0.330 2.754 ( 0.136 0.000 0.209) 0.249 2.761 ( -0.225 0.000 -0.325) 0.395 2.769 ( 0.390 0.000 0.498) 0.633 2.779 ( -0.253 0.000 -0.291) 0.386 2.828 ( -0.391 0.000 0.046) 0.394 2.829 ( 0.383 0.000 0.030) 0.384 2.845 ( 0.262 0.000 0.391) 0.470 2.854 ( -0.203 0.000 -0.336) 0.393 2.901 ( -0.019 0.000 0.126) 0.127 2.906 ( -0.050 0.000 -0.271) 0.276 2.926 ( 0.021 0.000 0.210) 0.211 2.930 ( 0.034 0.000 -0.157) 0.160 3.060 ( 0.081 0.000 0.315) 0.325 3.067 ( -0.596 0.000 0.530) 0.797 3.069 ( 0.039 0.000 -0.368) 0.370 3.080 ( 0.473 0.000 -0.560) 0.733 3.149 ( 0.259 0.000 0.292) 0.390 3.153 ( 0.326 0.000 0.104) 0.343 3.154 ( -0.281 0.000 -0.048) 0.285 3.155 ( -0.184 0.000 -0.233) 0.297 3.170 ( 0.088 0.000 -0.073) 0.114 3.171 ( -0.173 0.000 -0.148) 0.227 3.183 ( 0.213 0.000 0.361) 0.419 3.191 ( -0.231 0.000 -0.330) 0.403 3.255 ( -0.131 0.000 -0.001) 0.131 3.256 ( 0.098 0.000 -0.067) 0.119 3.271 ( -0.167 0.000 0.229) 0.284 3.275 ( 0.189 0.000 -0.188) 0.267 3.351 ( 0.294 0.000 0.086) 0.306 3.355 ( -0.479 0.000 -0.277) 0.553 3.376 ( 0.415 0.000 0.510) 0.658 3.385 ( -0.229 0.000 -0.315) 0.390 ======================= Grid point 25 (13/20) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( -7.098 0.000 0.916) 7.157 0.279 ( -6.854 0.000 2.052) 7.154 0.378 ( -1.226 0.000 -0.182) 1.240 0.389 ( -1.129 0.000 -3.084) 3.284 0.414 ( 0.616 0.000 0.413) 0.741 0.432 ( 2.380 0.000 -0.156) 2.385 0.481 ( -1.120 0.000 -0.904) 1.439 0.498 ( -1.645 0.000 -0.259) 1.665 0.506 ( 1.364 0.000 0.689) 1.528 0.508 ( -2.402 0.000 -1.871) 3.044 0.533 ( -0.934 0.000 -0.710) 1.174 0.542 ( -0.848 0.000 3.505) 3.606 0.548 ( -1.112 0.000 -0.537) 1.235 0.561 ( -1.816 0.000 0.665) 1.934 0.586 ( -4.155 0.000 -0.635) 4.204 0.586 ( 1.625 0.000 -1.146) 1.989 0.616 ( 1.825 0.000 2.926) 3.448 0.656 ( -0.793 0.000 -0.033) 0.794 0.663 ( -0.681 0.000 0.058) 0.684 0.664 ( 0.371 0.000 0.606) 0.710 0.695 ( 0.452 0.000 -0.941) 1.044 0.713 ( -3.327 0.000 -0.856) 3.436 0.716 ( -3.727 0.000 -0.413) 3.750 0.768 ( 2.729 0.000 0.903) 2.874 0.799 ( -0.340 0.000 -0.265) 0.431 0.805 ( 0.468 0.000 -0.396) 0.613 0.823 ( 0.457 0.000 1.318) 1.395 0.826 ( 0.445 0.000 -0.800) 0.916 0.907 ( -1.086 0.000 0.855) 1.382 0.914 ( -0.224 0.000 0.155) 0.272 0.932 ( 0.524 0.000 0.214) 0.566 0.938 ( 0.008 0.000 0.859) 0.859 0.976 ( 0.091 0.000 -2.097) 2.099 0.976 ( 1.316 0.000 0.138) 1.324 1.030 ( -1.335 0.000 -0.748) 1.531 1.030 ( -0.927 0.000 -1.618) 1.864 1.058 ( -0.644 0.000 0.732) 0.975 1.066 ( 0.421 0.000 -0.156) 0.449 1.073 ( 0.394 0.000 0.377) 0.545 1.083 ( -1.506 0.000 2.150) 2.625 1.111 ( 1.022 0.000 -0.271) 1.058 1.132 ( 0.722 0.000 1.206) 1.405 1.134 ( -0.819 0.000 -0.124) 0.828 1.158 ( 0.372 0.000 -0.454) 0.586 1.229 ( -0.049 0.000 -0.580) 0.582 1.230 ( -0.162 0.000 0.192) 0.251 1.239 ( -0.241 0.000 0.421) 0.485 1.241 ( 0.006 0.000 1.731) 1.731 1.258 ( -0.039 0.000 -0.994) 0.995 1.300 ( 1.116 0.000 -2.719) 2.940 1.350 ( 0.337 0.000 -0.333) 0.474 1.351 ( -0.572 0.000 0.633) 0.853 1.357 ( 0.383 0.000 -0.330) 0.505 1.366 ( 0.671 0.000 0.049) 0.673 1.374 ( -2.029 0.000 0.658) 2.133 1.379 ( -0.538 0.000 0.969) 1.109 1.393 ( -0.511 0.000 -0.465) 0.691 1.397 ( -1.985 0.000 -0.187) 1.994 1.423 ( -1.524 0.000 0.084) 1.526 1.428 ( 0.489 0.000 -0.629) 0.797 1.458 ( 0.156 0.000 0.360) 0.392 1.469 ( 0.217 0.000 -1.625) 1.639 1.470 ( 0.707 0.000 1.655) 1.799 1.514 ( 0.430 0.000 -1.112) 1.193 1.517 ( -0.087 0.000 0.690) 0.696 1.531 ( -0.761 0.000 1.351) 1.550 1.553 ( -0.168 0.000 -1.052) 1.065 1.563 ( 0.739 0.000 0.855) 1.130 1.584 ( 0.250 0.000 -1.169) 1.196 1.596 ( -2.787 0.000 -1.589) 3.208 1.610 ( -0.073 0.000 -0.449) 0.455 1.624 ( -0.616 0.000 -0.095) 0.623 1.655 ( 0.251 0.000 -1.036) 1.066 1.661 ( 1.485 0.000 0.901) 1.737 1.668 ( 0.788 0.000 1.656) 1.834 1.676 ( 0.199 0.000 -1.222) 1.238 1.679 ( 0.021 0.000 -0.495) 0.495 1.730 ( 1.455 0.000 -0.273) 1.480 1.737 ( 0.269 0.000 2.438) 2.452 1.746 ( 0.528 0.000 -1.121) 1.239 1.776 ( -1.088 0.000 -0.781) 1.339 1.778 ( -0.236 0.000 0.383) 0.450 1.799 ( -0.111 0.000 0.752) 0.760 1.842 ( 1.546 0.000 0.805) 1.743 1.845 ( 2.171 0.000 0.839) 2.327 1.852 ( 1.124 0.000 0.220) 1.145 1.893 ( 0.356 0.000 0.122) 0.376 1.901 ( 0.609 0.000 -0.290) 0.675 1.936 ( 0.847 0.000 0.659) 1.073 1.947 ( 1.024 0.000 0.199) 1.044 1.965 ( -2.319 0.000 0.365) 2.348 1.977 ( 0.179 0.000 0.676) 0.700 1.987 ( 0.376 0.000 0.582) 0.693 2.006 ( 0.863 0.000 -0.506) 1.000 2.010 ( -0.025 0.000 -0.752) 0.753 2.024 ( -0.665 0.000 -0.926) 1.140 2.026 ( -0.398 0.000 0.711) 0.815 2.057 ( 2.304 0.000 -1.321) 2.656 2.067 ( 0.125 0.000 0.735) 0.746 2.071 ( 0.734 0.000 0.130) 0.746 2.092 ( 0.005 0.000 -0.301) 0.301 2.100 ( -1.303 0.000 -0.168) 1.314 2.126 ( 0.189 0.000 -0.303) 0.357 2.142 ( 1.390 0.000 -0.472) 1.468 2.143 ( -0.209 0.000 -0.444) 0.491 2.157 ( 0.528 0.000 -0.527) 0.747 2.173 ( 1.102 0.000 1.064) 1.531 2.212 ( 1.676 0.000 -0.044) 1.677 2.217 ( 0.396 0.000 -0.519) 0.653 2.224 ( 0.354 0.000 0.353) 0.500 2.247 ( 0.025 0.000 -0.582) 0.583 2.249 ( 0.074 0.000 0.560) 0.565 2.468 ( -0.139 0.000 -0.116) 0.182 2.468 ( -0.089 0.000 0.060) 0.107 2.474 ( -0.123 0.000 0.084) 0.150 2.475 ( -0.170 0.000 0.080) 0.188 2.534 ( -0.367 0.000 -0.154) 0.398 2.542 ( 0.002 0.000 0.044) 0.044 2.550 ( -0.337 0.000 -0.468) 0.576 2.550 ( -0.166 0.000 0.474) 0.502 2.703 ( -0.644 0.000 0.091) 0.651 2.713 ( -0.227 0.000 -0.164) 0.280 2.717 ( -0.008 0.000 0.168) 0.168 2.721 ( -0.275 0.000 -0.084) 0.287 2.763 ( 0.716 0.000 -0.118) 0.725 2.763 ( 0.399 0.000 0.235) 0.463 2.774 ( 0.164 0.000 -0.426) 0.456 2.780 ( 0.305 0.000 0.328) 0.448 2.822 ( -0.356 0.000 -0.025) 0.357 2.836 ( 0.351 0.000 0.052) 0.355 2.845 ( -0.349 0.000 -0.412) 0.540 2.852 ( 0.101 0.000 0.329) 0.344 2.902 ( -0.108 0.000 0.218) 0.243 2.903 ( -0.112 0.000 -0.161) 0.196 2.926 ( -0.229 0.000 0.151) 0.274 2.928 ( -0.151 0.000 -0.253) 0.294 3.061 ( -0.544 0.000 0.467) 0.717 3.066 ( 0.234 0.000 0.399) 0.462 3.068 ( 0.236 0.000 -0.441) 0.501 3.084 ( 0.495 0.000 -0.446) 0.667 3.148 ( -0.333 0.000 -0.226) 0.402 3.150 ( -0.158 0.000 -0.159) 0.224 3.155 ( 0.241 0.000 0.216) 0.323 3.159 ( 0.312 0.000 0.020) 0.313 3.167 ( -0.203 0.000 0.024) 0.204 3.171 ( 0.016 0.000 0.067) 0.069 3.183 ( -0.387 0.000 -0.334) 0.511 3.189 ( 0.035 0.000 0.377) 0.379 3.252 ( -0.235 0.000 0.052) 0.240 3.256 ( -0.051 0.000 -0.023) 0.056 3.269 ( -0.182 0.000 0.208) 0.276 3.277 ( 0.168 0.000 -0.231) 0.285 3.346 ( -0.392 0.000 -0.066) 0.398 3.358 ( 0.297 0.000 0.273) 0.404 3.377 ( -0.313 0.000 -0.517) 0.604 3.385 ( 0.241 0.000 0.303) 0.387 ======================= Grid point 26 (14/20) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( -6.741 0.000 4.752) 8.248 0.199 ( -3.681 0.000 9.194) 9.904 0.313 ( -8.526 0.000 1.203) 8.610 0.346 ( -5.423 0.000 -0.498) 5.446 0.364 ( -0.697 0.000 -0.214) 0.729 0.379 ( -6.134 0.000 -2.583) 6.656 0.430 ( -0.154 0.000 -0.254) 0.297 0.476 ( -0.664 0.000 -1.418) 1.565 0.481 ( 1.280 0.000 -0.082) 1.282 0.509 ( -2.685 0.000 0.685) 2.771 0.519 ( -1.221 0.000 -0.423) 1.292 0.528 ( 0.117 0.000 0.910) 0.918 0.536 ( 0.827 0.000 0.061) 0.829 0.570 ( -0.059 0.000 2.413) 2.413 0.581 ( -0.744 0.000 -0.737) 1.048 0.601 ( 0.926 0.000 2.674) 2.830 0.612 ( -2.399 0.000 1.049) 2.618 0.619 ( -2.307 0.000 -0.401) 2.342 0.662 ( 0.550 0.000 -0.975) 1.119 0.675 ( -0.179 0.000 -0.891) 0.909 0.678 ( -0.027 0.000 -1.605) 1.606 0.701 ( 1.442 0.000 1.376) 1.993 0.707 ( 0.482 0.000 -0.022) 0.482 0.798 ( 0.567 0.000 -1.901) 1.984 0.811 ( 1.776 0.000 0.041) 1.776 0.816 ( 1.034 0.000 -0.668) 1.230 0.830 ( 0.542 0.000 -0.491) 0.731 0.840 ( 0.693 0.000 0.221) 0.727 0.904 ( -0.729 0.000 -0.318) 0.795 0.911 ( 1.307 0.000 0.700) 1.482 0.932 ( -0.807 0.000 0.282) 0.855 0.944 ( -0.867 0.000 -1.016) 1.336 0.956 ( -0.310 0.000 1.207) 1.246 0.974 ( -1.839 0.000 -0.725) 1.976 0.997 ( -1.326 0.000 -1.149) 1.755 1.010 ( 0.853 0.000 -2.801) 2.928 1.054 ( -0.734 0.000 1.091) 1.315 1.065 ( -1.274 0.000 2.098) 2.455 1.077 ( 0.936 0.000 -0.187) 0.954 1.080 ( 0.257 0.000 -0.484) 0.548 1.111 ( -0.649 0.000 0.046) 0.650 1.124 ( -0.820 0.000 -0.985) 1.282 1.147 ( 1.015 0.000 0.785) 1.283 1.177 ( 1.235 0.000 -0.656) 1.398 1.224 ( -0.656 0.000 0.180) 0.680 1.232 ( -0.145 0.000 -0.239) 0.280 1.248 ( 2.291 0.000 0.496) 2.344 1.257 ( -0.362 0.000 2.572) 2.597 1.264 ( 0.413 0.000 1.221) 1.289 1.302 ( 1.299 0.000 -1.924) 2.321 1.334 ( -2.658 0.000 0.709) 2.751 1.339 ( -2.504 0.000 1.057) 2.718 1.350 ( -2.175 0.000 -0.244) 2.188 1.350 ( 0.056 0.000 -0.609) 0.612 1.359 ( 0.213 0.000 -0.108) 0.239 1.377 ( 0.511 0.000 -0.384) 0.639 1.379 ( 0.595 0.000 -0.890) 1.071 1.389 ( 0.230 0.000 1.558) 1.575 1.415 ( 0.381 0.000 -0.668) 0.769 1.428 ( 0.035 0.000 -0.496) 0.497 1.454 ( -0.286 0.000 -2.684) 2.699 1.460 ( -0.044 0.000 0.277) 0.280 1.480 ( -0.617 0.000 0.160) 0.637 1.493 ( -1.083 0.000 -1.746) 2.055 1.524 ( 0.134 0.000 0.114) 0.176 1.535 ( -1.218 0.000 0.055) 1.220 1.539 ( 0.913 0.000 -1.057) 1.397 1.554 ( -0.214 0.000 0.830) 0.857 1.566 ( -0.503 0.000 0.008) 0.503 1.571 ( -1.080 0.000 -1.574) 1.909 1.596 ( 1.402 0.000 -0.154) 1.411 1.623 ( -0.680 0.000 2.374) 2.470 1.637 ( -1.693 0.000 -1.629) 2.350 1.676 ( 0.090 0.000 -0.402) 0.412 1.677 ( 0.540 0.000 -1.252) 1.364 1.689 ( 0.792 0.000 0.842) 1.156 1.725 ( 0.316 0.000 0.432) 0.535 1.729 ( -0.766 0.000 -1.168) 1.397 1.742 ( -0.776 0.000 1.115) 1.358 1.753 ( 2.923 0.000 1.414) 3.247 1.762 ( 0.366 0.000 0.753) 0.837 1.791 ( 1.407 0.000 -0.014) 1.407 1.827 ( 1.614 0.000 0.478) 1.683 1.855 ( -0.165 0.000 0.591) 0.614 1.890 ( 1.938 0.000 0.889) 2.132 1.898 ( 1.278 0.000 0.925) 1.577 1.898 ( -1.181 0.000 -1.782) 2.138 1.902 ( 1.107 0.000 0.677) 1.297 1.933 ( -1.099 0.000 -0.504) 1.209 1.944 ( 0.051 0.000 0.553) 0.556 1.951 ( -0.519 0.000 1.233) 1.337 1.976 ( -1.336 0.000 -1.184) 1.785 1.989 ( -0.470 0.000 1.185) 1.275 2.010 ( 0.304 0.000 -0.039) 0.307 2.018 ( 1.059 0.000 -0.003) 1.059 2.039 ( 2.292 0.000 -0.274) 2.308 2.045 ( 2.512 0.000 1.295) 2.826 2.071 ( -0.491 0.000 1.253) 1.346 2.076 ( 0.506 0.000 -1.076) 1.189 2.084 ( 0.030 0.000 0.124) 0.128 2.084 ( 0.970 0.000 0.182) 0.987 2.107 ( 2.051 0.000 -1.371) 2.467 2.128 ( -0.741 0.000 0.180) 0.762 2.139 ( 0.572 0.000 0.288) 0.641 2.147 ( -0.389 0.000 -0.724) 0.822 2.164 ( -0.044 0.000 -0.028) 0.052 2.186 ( 0.093 0.000 0.094) 0.133 2.211 ( 0.052 0.000 -0.258) 0.263 2.232 ( 0.231 0.000 -0.082) 0.245 2.234 ( 0.404 0.000 -1.106) 1.177 2.243 ( 0.292 0.000 -1.204) 1.239 2.250 ( -0.315 0.000 0.056) 0.320 2.463 ( -0.250 0.000 -0.165) 0.300 2.466 ( -0.172 0.000 0.053) 0.180 2.471 ( -0.389 0.000 0.022) 0.390 2.471 ( -0.233 0.000 -0.062) 0.242 2.530 ( -0.094 0.000 0.102) 0.139 2.540 ( -0.110 0.000 -0.023) 0.112 2.542 ( -0.144 0.000 -0.143) 0.203 2.548 ( -0.372 0.000 0.292) 0.473 2.699 ( 0.073 0.000 0.170) 0.185 2.710 ( -0.162 0.000 0.056) 0.171 2.711 ( -0.236 0.000 -0.324) 0.401 2.717 ( -0.220 0.000 -0.078) 0.234 2.767 ( -0.076 0.000 0.077) 0.108 2.772 ( 0.440 0.000 -0.313) 0.540 2.781 ( 0.665 0.000 -0.064) 0.668 2.783 ( -0.083 0.000 0.185) 0.203 2.817 ( -0.187 0.000 0.173) 0.255 2.837 ( -0.111 0.000 -0.419) 0.433 2.841 ( 0.139 0.000 0.102) 0.172 2.853 ( -0.118 0.000 0.073) 0.139 2.900 ( -0.062 0.000 -0.069) 0.093 2.901 ( -0.206 0.000 0.195) 0.283 2.920 ( -0.397 0.000 -0.313) 0.505 2.921 ( -0.323 0.000 0.067) 0.330 3.057 ( -0.444 0.000 0.582) 0.732 3.069 ( 0.366 0.000 -0.503) 0.622 3.075 ( 0.346 0.000 0.506) 0.613 3.088 ( 0.329 0.000 -0.358) 0.486 3.143 ( -0.041 0.000 0.092) 0.101 3.149 ( -0.037 0.000 0.013) 0.039 3.159 ( 0.160 0.000 -0.076) 0.177 3.162 ( 0.049 0.000 -0.173) 0.180 3.166 ( -0.046 0.000 0.144) 0.151 3.170 ( -0.121 0.000 -0.142) 0.186 3.176 ( -0.065 0.000 -0.060) 0.088 3.189 ( -0.244 0.000 0.099) 0.264 3.250 ( -0.137 0.000 0.155) 0.207 3.254 ( -0.097 0.000 -0.045) 0.107 3.268 ( -0.145 0.000 0.296) 0.330 3.277 ( 0.115 0.000 -0.255) 0.279 3.341 ( -0.185 0.000 0.162) 0.245 3.360 ( -0.251 0.000 -0.318) 0.405 3.372 ( 0.196 0.000 0.066) 0.206 3.388 ( -0.002 0.000 0.033) 0.033 ======================= Grid point 27 (15/20) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( -0.020 5.818 2.864) 6.485 0.257 ( -0.597 4.665 2.172) 5.181 0.325 ( -0.287 2.733 -0.683) 2.832 0.341 ( 0.535 1.233 -0.974) 1.660 0.353 ( 0.759 -2.944 -0.627) 3.105 0.375 ( 0.235 0.804 -2.303) 2.451 0.424 ( 1.024 -1.272 2.676) 3.135 0.443 ( -0.238 -1.624 1.657) 2.332 0.454 ( 1.264 0.988 6.301) 6.502 0.495 ( 0.086 0.276 1.701) 1.725 0.510 ( 0.195 0.594 -0.535) 0.823 0.518 ( 0.944 -0.645 1.383) 1.795 0.543 ( -0.567 0.382 -0.257) 0.730 0.566 ( -0.156 -1.743 2.151) 2.773 0.584 ( -0.483 0.318 0.053) 0.580 0.607 ( -0.572 0.800 0.400) 1.061 0.624 ( 0.150 0.364 -0.401) 0.562 0.634 ( -0.054 -0.408 0.012) 0.412 0.647 ( 0.439 -0.464 -0.779) 1.007 0.657 ( -0.718 -0.191 -0.986) 1.234 0.674 ( -0.350 1.009 -1.563) 1.893 0.702 ( -0.093 -1.150 -1.522) 1.910 0.720 ( -0.446 0.872 -1.058) 1.442 0.738 ( -0.882 -0.689 -3.428) 3.606 0.830 ( 0.381 1.010 0.479) 1.181 0.839 ( -0.084 0.266 -0.062) 0.285 0.843 ( 0.247 0.065 -0.053) 0.261 0.848 ( 0.362 0.088 -0.072) 0.379 0.902 ( -0.775 -0.522 0.794) 1.226 0.910 ( 0.793 -0.901 0.266) 1.229 0.928 ( 0.037 0.137 0.103) 0.175 0.932 ( 0.687 -0.092 -0.302) 0.756 0.955 ( 0.047 0.228 0.123) 0.264 0.962 ( -0.336 -0.050 -0.395) 0.521 0.983 ( -0.133 0.405 -0.211) 0.475 0.990 ( 0.077 -0.339 -1.257) 1.305 1.061 ( -0.588 0.629 1.565) 1.786 1.071 ( -0.641 -0.083 1.054) 1.236 1.093 ( 0.465 0.603 -0.271) 0.809 1.096 ( 0.041 0.390 -0.315) 0.503 1.103 ( -0.311 0.453 0.095) 0.558 1.112 ( 0.512 -0.489 -0.814) 1.079 1.140 ( -0.810 -1.002 0.011) 1.289 1.145 ( 0.194 -1.725 -0.506) 1.808 1.225 ( -0.304 0.195 0.708) 0.795 1.228 ( -0.659 -0.373 0.954) 1.218 1.239 ( -0.068 -0.084 -0.146) 0.182 1.256 ( 0.565 -1.159 -0.799) 1.517 1.273 ( 0.808 -0.939 1.310) 1.803 1.277 ( -0.603 -1.203 1.727) 2.189 1.321 ( 0.524 0.174 -1.559) 1.654 1.332 ( 1.002 -0.370 -1.737) 2.039 1.347 ( -0.305 1.947 0.736) 2.104 1.359 ( -0.446 1.316 0.028) 1.390 1.369 ( -0.407 1.015 0.484) 1.196 1.382 ( -0.535 -0.139 -0.408) 0.687 1.396 ( 0.627 -0.612 -0.349) 0.943 1.400 ( 0.182 -0.151 -0.463) 0.520 1.420 ( 0.161 0.833 -0.279) 0.893 1.431 ( 0.069 0.724 -1.232) 1.431 1.444 ( -0.640 -1.305 -0.573) 1.562 1.454 ( 0.609 -0.770 -1.575) 1.856 1.470 ( -0.138 1.422 -0.501) 1.514 1.480 ( -0.170 1.214 -1.055) 1.617 1.506 ( -0.647 -0.047 0.231) 0.689 1.518 ( -0.549 -0.395 -0.293) 0.737 1.532 ( 0.313 -1.214 0.161) 1.264 1.541 ( 0.286 -1.765 -0.523) 1.863 1.566 ( 1.088 -0.261 1.392) 1.786 1.572 ( -0.260 -0.265 0.991) 1.058 1.597 ( -0.036 -0.691 0.435) 0.817 1.603 ( 0.476 -0.951 0.437) 1.150 1.628 ( 0.456 1.266 -0.535) 1.449 1.646 ( -0.573 -0.509 -1.529) 1.711 1.680 ( 0.148 0.155 0.221) 0.308 1.691 ( -0.604 -0.776 -0.617) 1.160 1.712 ( 0.698 0.814 0.111) 1.078 1.720 ( -0.028 0.288 -0.527) 0.601 1.774 ( -0.872 1.589 0.797) 1.980 1.782 ( 0.167 0.750 0.097) 0.774 1.802 ( -0.141 0.487 0.936) 1.065 1.815 ( -0.029 0.245 -0.267) 0.363 1.836 ( 0.243 -0.417 0.860) 0.986 1.839 ( 0.719 -0.394 0.567) 0.997 1.885 ( -0.151 0.645 -0.120) 0.673 1.896 ( -0.276 0.287 -0.423) 0.581 1.900 ( -0.655 -0.376 0.151) 0.770 1.910 ( 0.135 -0.348 -0.202) 0.425 1.930 ( 0.242 0.429 0.941) 1.062 1.937 ( -0.848 0.128 0.250) 0.894 1.958 ( 0.314 -0.550 0.621) 0.886 1.960 ( 0.119 -0.565 0.400) 0.702 2.014 ( 0.497 0.806 0.922) 1.321 2.024 ( -0.150 0.691 -0.215) 0.739 2.034 ( 0.516 -0.676 0.540) 1.007 2.042 ( -0.614 -0.638 -0.037) 0.886 2.068 ( -0.444 -0.056 0.506) 0.676 2.075 ( -0.247 -0.589 -0.060) 0.641 2.086 ( 0.046 0.037 1.077) 1.079 2.092 ( -0.233 -0.588 1.134) 1.299 2.114 ( -0.412 0.772 0.420) 0.971 2.117 ( 0.858 0.240 0.611) 1.080 2.133 ( 0.810 0.570 -0.860) 1.311 2.139 ( 0.291 -0.008 -0.477) 0.559 2.153 ( 0.773 -0.377 1.024) 1.338 2.154 ( -0.064 -0.364 0.513) 0.632 2.194 ( -0.590 0.776 -1.979) 2.206 2.201 ( -0.473 0.150 -1.487) 1.568 2.218 ( 0.300 -0.229 -0.346) 0.512 2.227 ( 0.078 -0.441 -0.438) 0.627 2.231 ( -0.136 -0.274 -0.389) 0.495 2.238 ( -0.175 -0.458 -0.598) 0.774 2.462 ( 0.114 0.163 0.068) 0.210 2.465 ( -0.047 0.039 -0.146) 0.158 2.469 ( -0.000 0.013 0.022) 0.025 2.469 ( -0.130 0.011 -0.076) 0.151 2.536 ( 0.164 0.277 0.256) 0.411 2.541 ( -0.108 0.128 -0.088) 0.189 2.542 ( 0.211 -0.131 0.119) 0.275 2.543 ( -0.155 -0.051 0.026) 0.165 2.705 ( -0.203 0.048 0.206) 0.293 2.705 ( 0.205 0.006 0.222) 0.302 2.713 ( 0.157 0.197 -0.267) 0.367 2.714 ( -0.221 0.071 -0.382) 0.447 2.770 ( -0.113 0.231 0.155) 0.300 2.774 ( -0.015 -0.036 -0.175) 0.180 2.780 ( -0.037 -0.075 0.128) 0.153 2.783 ( 0.130 -0.230 -0.076) 0.275 2.823 ( 0.123 0.248 0.240) 0.367 2.829 ( 0.017 -0.219 -0.292) 0.366 2.844 ( 0.073 -0.046 0.108) 0.138 2.846 ( -0.148 -0.222 -0.112) 0.289 2.898 ( -0.072 -0.002 0.047) 0.086 2.898 ( 0.042 -0.063 -0.014) 0.077 2.919 ( -0.014 0.005 0.011) 0.019 2.919 ( 0.074 -0.020 0.004) 0.076 3.061 ( -0.192 0.380 0.601) 0.736 3.072 ( -0.039 -0.541 0.390) 0.669 3.075 ( 0.178 0.274 -0.457) 0.562 3.084 ( 0.132 -0.407 -0.431) 0.607 3.148 ( 0.155 0.059 0.442) 0.472 3.149 ( 0.150 0.009 0.491) 0.513 3.159 ( -0.124 0.034 -0.371) 0.392 3.160 ( -0.139 0.014 -0.375) 0.400 3.169 ( 0.221 0.267 -0.054) 0.351 3.171 ( -0.329 0.292 -0.220) 0.492 3.176 ( 0.270 -0.178 0.150) 0.357 3.179 ( -0.291 -0.295 -0.172) 0.448 3.254 ( -0.053 0.322 0.176) 0.371 3.258 ( 0.083 0.300 -0.131) 0.338 3.265 ( -0.108 -0.251 0.278) 0.389 3.271 ( 0.097 -0.456 -0.215) 0.513 3.351 ( 0.050 0.643 0.236) 0.687 3.358 ( -0.150 0.326 -0.361) 0.509 3.374 ( 0.239 -0.320 0.298) 0.498 3.379 ( -0.142 -0.511 -0.163) 0.555 ======================= Grid point 28 (16/20) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( 3.889 2.430 -1.101) 4.716 0.299 ( 1.484 4.041 2.836) 5.155 0.340 ( 1.128 -1.591 -0.009) 1.950 0.374 ( 0.836 -1.928 0.455) 2.151 0.387 ( 5.684 3.302 -0.360) 6.583 0.396 ( 4.566 2.722 -3.285) 6.249 0.459 ( 1.779 -1.364 0.762) 2.368 0.465 ( 1.490 -1.834 0.723) 2.471 0.490 ( -0.624 -0.366 -0.854) 1.119 0.502 ( -0.768 0.573 -0.098) 0.963 0.515 ( -0.879 -0.109 -1.165) 1.463 0.525 ( -0.611 -0.396 -2.092) 2.215 0.557 ( 0.497 0.024 -0.310) 0.587 0.559 ( 1.987 -0.303 4.837) 5.238 0.595 ( 0.667 0.547 -0.139) 0.874 0.611 ( 0.355 0.259 -0.148) 0.464 0.626 ( 0.177 0.230 0.057) 0.296 0.632 ( 0.592 0.066 -0.352) 0.692 0.641 ( 0.574 -0.140 -0.182) 0.618 0.654 ( -0.100 -0.978 0.734) 1.227 0.685 ( 1.289 0.101 -0.805) 1.523 0.691 ( 0.857 0.114 1.993) 2.172 0.710 ( 0.250 0.225 -0.366) 0.497 0.716 ( -0.341 -0.101 -0.128) 0.378 0.815 ( -1.772 0.520 -0.066) 1.848 0.824 ( -1.842 0.058 -0.343) 1.874 0.836 ( -0.362 0.644 -0.412) 0.846 0.848 ( -0.140 0.075 -0.166) 0.229 0.892 ( 0.004 0.215 0.174) 0.276 0.910 ( -0.273 -0.271 -0.069) 0.391 0.937 ( 0.490 0.017 -0.042) 0.492 0.947 ( 0.109 -0.516 -0.729) 0.900 0.953 ( 1.020 0.114 0.375) 1.093 0.974 ( 1.143 -0.579 -0.015) 1.281 0.990 ( 1.330 1.090 -0.157) 1.726 0.996 ( 0.981 -0.345 -0.499) 1.154 1.060 ( -0.991 0.090 1.208) 1.565 1.066 ( -0.758 -0.391 0.836) 1.194 1.087 ( 0.074 1.006 -0.264) 1.042 1.099 ( 0.111 0.464 -0.050) 0.480 1.111 ( 0.470 -0.198 -0.401) 0.649 1.117 ( 0.739 -0.243 -0.035) 0.779 1.128 ( -0.762 -0.690 0.949) 1.398 1.141 ( -0.437 -1.371 -0.023) 1.439 1.222 ( -0.666 -0.126 0.793) 1.043 1.224 ( -0.177 0.081 0.387) 0.433 1.239 ( 0.252 -0.115 -0.352) 0.448 1.256 ( -0.067 -1.417 -0.270) 1.444 1.282 ( 0.022 -0.021 0.436) 0.437 1.297 ( 0.899 -1.256 1.193) 1.952 1.322 ( 1.329 0.123 -2.056) 2.451 1.334 ( 1.126 -0.781 -1.908) 2.349 1.361 ( 0.938 1.433 0.311) 1.741 1.364 ( -0.033 1.206 1.108) 1.638 1.376 ( 0.485 0.741 0.889) 1.255 1.388 ( 1.238 0.447 1.008) 1.658 1.392 ( -0.322 -0.076 -0.980) 1.035 1.401 ( 0.238 0.094 -1.040) 1.071 1.419 ( 0.049 -0.011 0.478) 0.481 1.424 ( -0.985 -1.273 -0.655) 1.738 1.435 ( 1.084 0.857 -0.711) 1.554 1.455 ( -0.100 0.389 -0.104) 0.415 1.470 ( -0.193 1.447 -0.483) 1.538 1.476 ( 1.238 -0.497 -0.123) 1.340 1.498 ( -0.630 0.020 0.815) 1.030 1.511 ( -0.191 -0.195 0.231) 0.357 1.534 ( -0.441 -1.032 -0.293) 1.160 1.543 ( 0.672 -1.338 0.013) 1.497 1.580 ( 0.693 -0.141 -0.614) 0.937 1.584 ( 0.082 -0.215 0.067) 0.240 1.597 ( 0.248 0.088 -0.014) 0.264 1.615 ( 0.497 -1.672 -0.715) 1.886 1.621 ( -0.527 0.329 -0.067) 0.624 1.637 ( 0.356 -0.445 0.342) 0.665 1.675 ( -0.584 0.274 -0.092) 0.651 1.691 ( 0.467 -0.674 0.170) 0.837 1.713 ( 0.477 1.104 -0.705) 1.394 1.730 ( 0.357 -0.018 -0.228) 0.423 1.769 ( -0.502 1.963 0.830) 2.189 1.788 ( -0.781 0.446 0.041) 0.901 1.792 ( 0.501 1.153 0.173) 1.269 1.809 ( -1.964 -0.509 -0.042) 2.029 1.835 ( 0.009 -0.253 0.282) 0.379 1.842 ( -0.668 -0.431 -0.339) 0.864 1.878 ( -0.196 0.637 0.246) 0.710 1.892 ( -0.126 -0.067 0.634) 0.650 1.894 ( -0.821 -0.101 0.061) 0.830 1.903 ( -0.473 -0.459 0.267) 0.711 1.931 ( 0.033 0.511 0.023) 0.513 1.944 ( 0.722 -0.060 0.630) 0.960 1.962 ( -0.053 -0.217 0.176) 0.284 1.967 ( 0.229 -0.843 -0.022) 0.873 2.011 ( -0.940 0.538 -0.455) 1.175 2.019 ( -1.589 -0.529 0.080) 1.677 2.027 ( -0.641 0.766 0.286) 1.039 2.033 ( -1.719 0.406 0.181) 1.776 2.047 ( -2.009 -0.320 0.384) 2.071 2.054 ( -0.538 -0.911 0.418) 1.138 2.075 ( -0.940 0.177 0.460) 1.062 2.090 ( -1.165 -0.832 0.056) 1.433 2.104 ( -0.952 0.947 -0.453) 1.417 2.117 ( -1.017 0.423 -0.750) 1.332 2.123 ( -0.973 -0.159 -1.120) 1.492 2.131 ( 0.093 -0.398 0.088) 0.418 2.163 ( -0.264 0.191 -0.212) 0.389 2.173 ( 0.383 -0.562 0.298) 0.742 2.186 ( 0.468 0.257 -0.024) 0.535 2.189 ( 0.546 0.089 0.124) 0.567 2.216 ( -0.149 0.227 -0.551) 0.615 2.225 ( -0.127 -0.381 -0.274) 0.487 2.230 ( 0.388 0.195 0.319) 0.539 2.240 ( 0.482 -0.590 0.110) 0.769 2.464 ( 0.094 0.078 -0.128) 0.177 2.465 ( 0.073 -0.039 -0.022) 0.086 2.471 ( 0.308 0.102 0.104) 0.341 2.472 ( 0.300 0.030 0.116) 0.323 2.536 ( -0.109 0.142 -0.127) 0.219 2.539 ( -0.115 -0.103 -0.058) 0.165 2.544 ( 0.320 0.323 0.081) 0.462 2.550 ( 0.461 -0.188 0.016) 0.498 2.705 ( 0.090 0.217 0.276) 0.362 2.707 ( -0.187 0.170 -0.309) 0.399 2.710 ( 0.161 -0.119 -0.042) 0.204 2.714 ( 0.103 -0.160 0.096) 0.213 2.769 ( -0.221 0.281 0.119) 0.377 2.773 ( 0.003 0.048 -0.004) 0.048 2.778 ( -0.355 0.016 0.001) 0.355 2.783 ( -0.076 -0.242 -0.060) 0.261 2.827 ( 0.084 0.093 -0.261) 0.290 2.828 ( 0.208 0.029 0.075) 0.223 2.843 ( -0.178 -0.022 -0.082) 0.197 2.847 ( 0.138 -0.343 0.168) 0.406 2.899 ( 0.100 0.038 0.048) 0.117 2.901 ( 0.241 -0.131 0.006) 0.274 2.920 ( 0.191 0.075 -0.023) 0.207 2.922 ( 0.303 -0.087 -0.037) 0.318 3.061 ( -0.224 0.350 0.476) 0.632 3.072 ( -0.402 -0.449 0.452) 0.753 3.074 ( 0.233 0.208 -0.556) 0.638 3.081 ( -0.020 -0.319 -0.448) 0.550 3.151 ( -0.265 0.143 -0.455) 0.546 3.153 ( -0.117 -0.045 -0.375) 0.396 3.155 ( 0.151 0.013 0.434) 0.460 3.156 ( 0.073 -0.020 0.344) 0.353 3.167 ( -0.036 0.232 -0.046) 0.240 3.173 ( -0.030 -0.256 -0.029) 0.260 3.176 ( 0.243 0.334 -0.004) 0.413 3.183 ( 0.393 -0.286 0.186) 0.521 3.255 ( 0.010 0.275 0.102) 0.293 3.259 ( 0.168 0.292 -0.130) 0.361 3.266 ( -0.094 -0.283 0.252) 0.391 3.271 ( 0.101 -0.395 -0.221) 0.464 3.354 ( -0.007 0.458 -0.094) 0.467 3.357 ( 0.239 0.401 0.218) 0.516 3.374 ( -0.212 -0.226 -0.264) 0.407 3.379 ( 0.191 -0.499 0.149) 0.555 ======================= Grid point 29 (17/20) ======================= q-point: ( 0.33 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 3.004 0.308 -3.117) 4.339 0.339 ( 0.575 1.264 0.221) 1.405 0.354 ( 1.233 0.541 0.746) 1.539 0.389 ( 1.024 -0.604 0.348) 1.238 0.419 ( 1.429 0.185 -2.897) 3.236 0.442 ( -0.788 0.605 0.135) 1.003 0.464 ( -0.922 -0.240 -0.754) 1.215 0.479 ( -0.617 0.562 1.937) 2.109 0.496 ( 1.794 1.527 1.294) 2.688 0.502 ( 0.890 -0.878 0.192) 1.264 0.522 ( 0.726 -0.628 0.610) 1.137 0.532 ( 1.322 -0.949 -0.272) 1.650 0.579 ( 0.658 0.459 1.365) 1.583 0.589 ( 0.557 0.028 0.483) 0.737 0.604 ( 0.014 1.077 -0.329) 1.126 0.612 ( 1.257 -0.037 -1.206) 1.742 0.627 ( 0.963 -0.561 -1.693) 2.027 0.640 ( 0.278 -0.335 0.539) 0.693 0.653 ( -0.155 -0.621 0.341) 0.725 0.671 ( 1.813 -0.318 -0.126) 1.845 0.694 ( -0.201 1.035 0.447) 1.145 0.708 ( -0.221 0.118 -0.774) 0.813 0.719 ( 1.530 -0.176 -0.497) 1.619 0.740 ( 1.230 -1.145 0.855) 1.886 0.797 ( -0.174 0.283 0.043) 0.335 0.800 ( -0.292 -0.108 0.558) 0.639 0.826 ( -0.286 1.439 -0.293) 1.496 0.846 ( 0.066 0.093 -0.298) 0.319 0.906 ( 1.045 -0.357 0.223) 1.126 0.912 ( 0.727 -0.634 -0.152) 0.977 0.939 ( -0.007 0.193 0.026) 0.195 0.949 ( 0.378 -0.195 -0.261) 0.499 0.970 ( 0.713 -0.014 -1.017) 1.242 0.981 ( 0.088 -0.387 -0.997) 1.073 1.004 ( 0.852 0.807 0.452) 1.257 1.018 ( 1.500 0.308 -0.259) 1.553 1.052 ( -0.876 -0.476 0.696) 1.215 1.063 ( -0.430 0.007 0.934) 1.029 1.089 ( -0.042 1.064 0.403) 1.139 1.098 ( -0.176 0.674 0.159) 0.715 1.113 ( -0.435 -0.492 0.460) 0.802 1.117 ( -0.672 -0.220 0.822) 1.084 1.133 ( -0.602 -0.656 0.346) 0.955 1.140 ( 1.271 -0.913 -0.374) 1.609 1.224 ( 0.166 0.214 0.483) 0.554 1.228 ( 0.251 0.123 0.103) 0.298 1.239 ( 0.253 -0.200 -0.618) 0.697 1.250 ( -0.417 -0.699 -0.212) 0.841 1.286 ( 0.762 0.643 -1.085) 1.474 1.315 ( 0.954 -1.180 -1.138) 1.897 1.334 ( 1.192 -0.295 -0.595) 1.364 1.339 ( 0.580 -0.442 -0.689) 1.003 1.360 ( -0.485 1.130 -0.303) 1.266 1.374 ( -0.465 0.852 -0.727) 1.213 1.380 ( 0.069 0.250 0.038) 0.262 1.395 ( 0.045 -0.574 -0.094) 0.584 1.396 ( 0.267 0.208 0.890) 0.952 1.405 ( 0.667 -0.099 -0.171) 0.696 1.419 ( 0.239 0.222 2.185) 2.209 1.432 ( -0.321 -0.155 1.036) 1.096 1.447 ( -0.334 0.194 0.902) 0.981 1.454 ( 1.507 1.481 -0.564) 2.187 1.466 ( 0.091 0.728 0.370) 0.821 1.489 ( -0.571 -0.171 0.630) 0.867 1.504 ( 1.263 -0.889 -0.477) 1.617 1.516 ( -0.956 -0.995 0.499) 1.467 1.525 ( 0.527 0.591 0.377) 0.877 1.557 ( 0.532 -1.528 0.289) 1.643 1.583 ( 0.284 0.500 -0.466) 0.740 1.587 ( 1.103 -0.049 -1.057) 1.529 1.600 ( 0.672 0.311 -0.074) 0.744 1.616 ( 0.404 -1.028 -0.554) 1.236 1.625 ( -0.117 0.283 2.000) 2.023 1.648 ( 0.170 -1.393 0.946) 1.692 1.671 ( 0.041 0.582 0.203) 0.618 1.698 ( 0.524 -0.755 0.035) 0.920 1.710 ( -0.476 -0.028 -1.111) 1.209 1.719 ( -1.106 -0.137 -0.437) 1.197 1.747 ( -1.826 1.682 -1.033) 2.689 1.776 ( -0.192 -0.166 -0.119) 0.280 1.785 ( -0.998 0.610 0.598) 1.313 1.794 ( -1.193 0.158 -1.033) 1.586 1.810 ( 0.065 1.413 -0.178) 1.425 1.846 ( -0.385 -1.118 -0.390) 1.245 1.872 ( -1.579 -0.257 -0.178) 1.609 1.873 ( -1.225 -0.231 -0.798) 1.480 1.886 ( -0.534 0.205 -0.212) 0.610 1.895 ( -0.203 -0.395 -0.526) 0.689 1.944 ( 0.499 0.993 0.594) 1.260 1.957 ( -0.394 0.378 0.113) 0.557 1.969 ( 0.656 -0.671 0.512) 1.069 1.973 ( 0.769 -0.782 0.954) 1.454 1.979 ( -1.415 0.267 0.614) 1.565 1.993 ( -1.572 -0.708 0.077) 1.726 1.998 ( -1.326 0.768 -0.004) 1.532 2.011 ( -1.324 -0.249 -0.171) 1.358 2.031 ( 0.147 0.965 0.025) 0.976 2.054 ( 0.528 -0.532 -0.529) 0.917 2.068 ( -0.435 0.350 -0.234) 0.606 2.073 ( -0.207 0.024 0.728) 0.758 2.092 ( -0.083 0.390 0.174) 0.435 2.107 ( 0.433 -0.603 -0.370) 0.830 2.114 ( 0.168 0.172 0.165) 0.292 2.124 ( -0.646 -0.797 -0.293) 1.067 2.148 ( -1.259 0.416 -0.168) 1.337 2.163 ( -0.979 -0.467 -0.692) 1.287 2.189 ( -0.536 0.174 -0.097) 0.572 2.191 ( -0.973 0.010 0.580) 1.133 2.217 ( 0.242 0.234 -0.069) 0.344 2.223 ( -0.008 -0.286 0.165) 0.330 2.237 ( 0.220 0.363 0.267) 0.501 2.248 ( 0.228 -0.475 0.148) 0.547 2.465 ( 0.122 -0.041 -0.045) 0.137 2.466 ( 0.051 -0.111 -0.030) 0.126 2.477 ( 0.169 0.120 0.080) 0.222 2.477 ( 0.158 0.050 0.065) 0.178 2.535 ( 0.103 0.113 -0.057) 0.163 2.538 ( 0.014 -0.148 0.001) 0.149 2.549 ( 0.237 0.361 0.050) 0.435 2.556 ( 0.289 -0.214 -0.147) 0.389 2.704 ( 0.169 -0.037 -0.231) 0.289 2.707 ( -0.016 -0.259 -0.153) 0.302 2.716 ( 0.424 0.134 0.359) 0.572 2.719 ( 0.186 -0.119 0.243) 0.328 2.763 ( -0.408 0.307 0.026) 0.511 2.768 ( -0.490 -0.055 -0.043) 0.495 2.774 ( -0.120 0.379 -0.019) 0.398 2.781 ( -0.136 -0.229 -0.019) 0.267 2.827 ( 0.226 0.274 -0.136) 0.381 2.834 ( 0.285 -0.091 0.221) 0.372 2.839 ( -0.252 0.163 -0.023) 0.301 2.849 ( 0.023 -0.527 0.009) 0.527 2.901 ( 0.093 0.093 0.046) 0.139 2.905 ( 0.148 -0.194 -0.073) 0.255 2.924 ( 0.216 0.127 0.039) 0.254 2.927 ( 0.267 -0.123 -0.053) 0.298 3.061 ( -0.183 0.247 0.354) 0.469 3.068 ( -0.405 -0.271 0.335) 0.591 3.074 ( 0.120 0.120 -0.320) 0.362 3.077 ( 0.090 -0.163 -0.486) 0.521 3.146 ( 0.017 0.127 -0.134) 0.186 3.149 ( 0.018 -0.085 -0.169) 0.190 3.158 ( -0.090 0.032 0.146) 0.174 3.158 ( -0.073 -0.008 0.108) 0.130 3.168 ( 0.155 0.103 0.024) 0.188 3.173 ( 0.110 -0.205 -0.046) 0.237 3.181 ( 0.172 0.361 0.059) 0.405 3.189 ( 0.157 -0.333 -0.023) 0.369 3.256 ( 0.058 0.228 0.062) 0.244 3.260 ( 0.105 0.223 -0.140) 0.283 3.266 ( -0.067 -0.265 0.212) 0.346 3.271 ( 0.074 -0.334 -0.186) 0.389 3.353 ( 0.087 0.456 -0.035) 0.465 3.363 ( 0.105 -0.295 0.231) 0.389 3.368 ( -0.047 0.499 -0.149) 0.523 3.382 ( 0.038 -0.529 -0.035) 0.532 ======================= Grid point 30 (18/20) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -1.445 0.052 -0.538) 1.543 0.344 ( 1.893 -1.547 -1.926) 3.113 0.389 ( 1.699 1.492 1.266) 2.591 0.409 ( 0.089 0.453 1.147) 1.236 0.414 ( -3.822 1.679 -0.376) 4.192 0.429 ( 1.528 0.364 -0.989) 1.856 0.447 ( 0.892 -1.590 0.088) 1.825 0.461 ( -1.186 -2.306 -0.525) 2.646 0.507 ( 0.172 0.597 0.287) 0.684 0.522 ( -0.876 -0.034 0.045) 0.878 0.544 ( 1.289 0.954 2.530) 2.995 0.555 ( 0.719 0.483 1.387) 1.635 0.586 ( -0.626 1.618 0.297) 1.760 0.593 ( 0.434 0.874 -0.008) 0.976 0.595 ( -0.310 1.038 -0.441) 1.169 0.601 ( -1.507 0.156 -1.276) 1.981 0.638 ( 0.156 -0.246 -0.005) 0.291 0.650 ( 0.789 -0.664 0.124) 1.039 0.660 ( 0.576 -0.679 0.902) 1.267 0.680 ( -0.367 -1.884 -0.185) 1.928 0.695 ( -0.161 1.320 -1.095) 1.722 0.706 ( 0.695 0.525 -0.561) 1.036 0.734 ( -0.481 -1.276 -0.001) 1.364 0.750 ( 0.210 -1.845 -0.329) 1.886 0.796 ( -0.350 0.117 -0.206) 0.423 0.799 ( -0.531 -0.209 -0.181) 0.599 0.827 ( 0.174 1.196 0.441) 1.287 0.843 ( 0.007 -0.051 -0.631) 0.633 0.916 ( -0.018 0.224 0.571) 0.614 0.927 ( -0.259 -0.500 0.453) 0.723 0.938 ( 0.082 0.519 -0.632) 0.822 0.949 ( 0.681 -0.102 -0.681) 0.968 0.964 ( -0.695 1.096 -0.741) 1.495 0.974 ( 0.603 0.167 -1.417) 1.549 1.020 ( 0.289 -0.833 0.256) 0.918 1.028 ( 0.035 -1.287 -0.597) 1.419 1.050 ( -0.086 0.492 1.599) 1.675 1.065 ( -0.185 -0.242 0.614) 0.685 1.092 ( 0.133 1.306 0.006) 1.313 1.094 ( -0.450 1.139 -0.045) 1.225 1.107 ( -0.630 0.120 1.639) 1.760 1.120 ( 0.047 0.145 0.287) 0.326 1.129 ( -0.377 -1.224 0.958) 1.599 1.147 ( -0.039 -1.333 -0.708) 1.510 1.229 ( 0.218 0.043 -0.063) 0.231 1.230 ( 0.022 0.016 -0.226) 0.228 1.237 ( 0.026 -0.102 -0.583) 0.593 1.240 ( -0.456 -0.298 -0.088) 0.551 1.286 ( 0.058 1.210 -1.074) 1.619 1.311 ( 0.242 -0.259 -2.145) 2.174 1.335 ( -0.605 -0.056 0.411) 0.734 1.343 ( 0.272 -0.490 -0.153) 0.581 1.359 ( 0.369 0.083 0.178) 0.418 1.366 ( -0.173 0.437 -0.435) 0.640 1.372 ( -0.256 -0.540 -0.311) 0.673 1.382 ( -0.281 -0.678 -0.877) 1.143 1.417 ( 0.740 0.930 0.467) 1.277 1.419 ( -0.704 1.101 0.875) 1.572 1.430 ( 0.711 0.050 0.695) 0.996 1.436 ( -0.766 -0.170 0.934) 1.220 1.455 ( 0.937 0.091 1.170) 1.502 1.470 ( 0.159 0.795 0.083) 0.815 1.478 ( 0.070 -1.411 0.580) 1.527 1.488 ( 0.073 0.257 0.610) 0.666 1.498 ( 0.128 -0.290 -0.227) 0.390 1.518 ( 1.097 -0.631 -1.180) 1.730 1.540 ( 0.049 -0.097 1.065) 1.071 1.559 ( -0.597 -1.198 -0.097) 1.342 1.582 ( 0.071 0.715 -0.378) 0.812 1.592 ( 0.394 -0.118 -0.735) 0.843 1.631 ( 0.511 0.745 0.916) 1.287 1.632 ( 1.649 0.411 1.228) 2.096 1.639 ( -0.091 0.560 2.577) 2.639 1.654 ( -0.091 -0.655 0.585) 0.883 1.672 ( -0.151 -0.120 -0.454) 0.493 1.686 ( -1.043 -0.790 -1.237) 1.801 1.703 ( 0.125 0.145 -0.262) 0.325 1.709 ( -0.331 -0.145 0.074) 0.369 1.722 ( 0.970 1.486 -1.146) 2.113 1.753 ( -1.034 -0.494 -2.424) 2.681 1.782 ( 0.209 0.038 0.929) 0.953 1.791 ( 1.128 -0.521 1.026) 1.611 1.809 ( -0.981 -0.151 -1.186) 1.546 1.816 ( -1.971 -0.269 -1.044) 2.247 1.842 ( 0.298 0.848 -0.499) 1.028 1.849 ( -0.158 0.307 -1.098) 1.151 1.883 ( -0.115 -0.342 0.100) 0.374 1.886 ( -0.152 -0.370 -0.496) 0.637 1.942 ( 0.336 1.398 0.211) 1.453 1.946 ( -0.923 0.940 -0.072) 1.319 1.968 ( -0.548 -0.718 0.636) 1.105 1.974 ( -0.280 -0.673 0.257) 0.773 1.984 ( -0.544 -0.515 0.763) 1.069 1.985 ( 0.152 -0.787 0.318) 0.862 2.010 ( 0.755 0.352 0.942) 1.258 2.018 ( 1.220 -0.049 0.467) 1.307 2.042 ( 0.438 0.994 0.665) 1.274 2.058 ( -0.658 -0.094 0.358) 0.755 2.059 ( -0.599 0.298 -0.689) 0.960 2.069 ( 0.483 -0.163 -0.520) 0.728 2.099 ( 0.132 0.278 0.196) 0.365 2.109 ( 0.247 0.335 -0.581) 0.715 2.119 ( 0.078 -0.713 0.468) 0.856 2.124 ( -0.072 -0.486 -0.322) 0.587 2.143 ( 0.333 -0.128 0.552) 0.657 2.149 ( 1.204 -0.433 0.619) 1.422 2.168 ( -0.604 0.248 -0.792) 1.027 2.172 ( -0.736 -0.165 -1.052) 1.295 2.220 ( 0.121 0.205 0.184) 0.301 2.224 ( -0.011 -0.151 -0.124) 0.196 2.243 ( 0.109 0.233 0.427) 0.499 2.249 ( -0.095 -0.270 -0.070) 0.295 2.466 ( 0.021 -0.089 -0.001) 0.091 2.466 ( 0.044 -0.106 -0.019) 0.117 2.478 ( -0.028 0.102 0.043) 0.114 2.478 ( -0.076 0.074 0.008) 0.107 2.538 ( 0.099 -0.014 0.067) 0.120 2.539 ( 0.006 -0.088 -0.022) 0.091 2.552 ( -0.002 0.290 0.150) 0.327 2.557 ( -0.049 -0.104 -0.233) 0.260 2.707 ( -0.018 -0.228 -0.008) 0.229 2.708 ( 0.177 -0.282 -0.090) 0.344 2.719 ( -0.088 0.020 0.105) 0.139 2.720 ( -0.133 -0.041 0.068) 0.155 2.761 ( 0.202 0.399 0.174) 0.480 2.765 ( 0.005 0.116 -0.042) 0.124 2.771 ( 0.027 0.233 0.115) 0.261 2.777 ( -0.173 -0.161 -0.219) 0.323 2.832 ( 0.309 0.285 0.088) 0.430 2.833 ( -0.340 0.404 -0.037) 0.529 2.841 ( 0.293 -0.299 0.286) 0.507 2.847 ( -0.204 -0.534 -0.216) 0.611 2.902 ( -0.018 0.077 0.074) 0.108 2.904 ( -0.034 -0.111 -0.135) 0.179 2.927 ( 0.017 0.060 0.089) 0.109 2.929 ( 0.008 -0.114 -0.094) 0.148 3.062 ( -0.087 0.090 0.331) 0.354 3.064 ( -0.345 -0.127 0.342) 0.502 3.073 ( 0.080 0.226 -0.279) 0.367 3.078 ( 0.366 -0.188 -0.474) 0.628 3.149 ( 0.282 0.087 0.201) 0.357 3.152 ( 0.302 -0.086 0.100) 0.330 3.155 ( -0.266 0.008 -0.101) 0.285 3.155 ( -0.259 -0.016 -0.180) 0.316 3.171 ( 0.085 0.154 0.114) 0.209 3.174 ( -0.003 0.013 -0.121) 0.121 3.183 ( 0.037 0.062 0.155) 0.171 3.188 ( -0.178 -0.273 -0.246) 0.408 3.257 ( -0.041 0.207 0.100) 0.234 3.260 ( 0.021 0.211 -0.146) 0.257 3.266 ( -0.096 -0.225 0.197) 0.314 3.271 ( 0.108 -0.355 -0.172) 0.409 3.356 ( 0.118 0.350 0.126) 0.390 3.359 ( -0.243 0.202 -0.197) 0.372 3.374 ( 0.267 -0.031 0.309) 0.410 3.380 ( -0.146 -0.394 -0.233) 0.481 ======================= Grid point 31 (19/20) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( -3.819 2.782 -0.437) 4.745 0.328 ( -3.682 1.678 0.624) 4.095 0.354 ( -1.073 -1.104 -0.925) 1.796 0.405 ( -0.804 0.398 -0.224) 0.925 0.408 ( -0.724 -0.825 0.190) 1.114 0.442 ( -0.494 -2.460 -0.889) 2.662 0.451 ( 1.262 0.666 1.091) 1.796 0.472 ( 0.420 -0.893 0.493) 1.103 0.504 ( -0.536 0.573 -0.230) 0.818 0.519 ( -0.678 -0.248 0.934) 1.181 0.543 ( -1.635 1.350 -1.045) 2.364 0.550 ( -2.584 0.912 0.247) 2.751 0.563 ( -1.134 0.669 -0.186) 1.329 0.570 ( -4.359 -0.292 1.110) 4.507 0.599 ( -0.507 2.458 -0.527) 2.565 0.612 ( 0.800 0.185 0.432) 0.928 0.617 ( -1.132 0.503 -0.832) 1.493 0.653 ( 0.173 -1.005 0.336) 1.074 0.666 ( -0.181 -0.099 -0.584) 0.619 0.671 ( -1.315 -0.631 0.936) 1.733 0.683 ( 0.389 0.292 -0.669) 0.827 0.697 ( 1.196 -0.250 0.351) 1.272 0.720 ( -2.156 0.113 -0.873) 2.329 0.746 ( 1.046 -1.641 0.678) 2.061 0.792 ( 0.203 -0.047 0.162) 0.264 0.801 ( 0.792 -0.779 0.206) 1.130 0.833 ( 0.206 0.843 -0.330) 0.928 0.837 ( -0.010 0.495 0.259) 0.559 0.908 ( -0.937 -0.005 0.183) 0.955 0.910 ( -1.236 -0.097 -0.106) 1.244 0.941 ( 0.390 0.474 0.080) 0.619 0.948 ( -0.552 0.745 0.601) 1.105 0.957 ( -0.105 -0.757 -1.578) 1.754 0.971 ( 0.363 -0.677 -0.075) 0.772 1.014 ( -0.606 -0.540 -0.321) 0.873 1.023 ( -0.508 -0.924 -0.671) 1.249 1.057 ( -0.377 0.522 0.620) 0.894 1.069 ( -0.120 -0.150 1.432) 1.445 1.085 ( -0.099 1.071 -0.626) 1.244 1.096 ( 0.173 1.093 0.427) 1.186 1.109 ( -0.735 -0.509 0.657) 1.109 1.124 ( 0.426 -0.065 0.157) 0.458 1.130 ( -0.324 -1.073 0.628) 1.284 1.142 ( 0.300 -1.020 -0.062) 1.065 1.228 ( -0.332 -0.064 0.211) 0.398 1.230 ( 0.118 0.001 0.085) 0.145 1.234 ( -0.233 -0.179 0.318) 0.433 1.237 ( 0.019 -0.214 0.113) 0.243 1.271 ( -0.634 1.129 -0.652) 1.450 1.297 ( -0.484 -0.758 -0.917) 1.284 1.333 ( -0.047 -0.196 0.207) 0.289 1.345 ( -0.331 -1.042 0.052) 1.095 1.354 ( -0.277 0.548 -0.084) 0.619 1.367 ( 0.324 0.344 -0.052) 0.475 1.372 ( -0.109 -0.461 0.138) 0.493 1.378 ( 0.483 -0.387 0.129) 0.633 1.408 ( -0.926 1.388 -0.048) 1.669 1.420 ( -0.641 0.467 -0.030) 0.794 1.435 ( 0.318 1.328 0.315) 1.402 1.451 ( 0.452 0.565 0.114) 0.732 1.461 ( -0.044 0.222 -0.435) 0.490 1.462 ( -0.555 -0.262 -0.265) 0.669 1.485 ( -0.186 0.886 0.284) 0.949 1.496 ( 0.508 -0.351 -0.461) 0.771 1.509 ( 1.001 -0.728 -0.609) 1.379 1.522 ( 0.585 -1.703 -1.124) 2.123 1.539 ( -1.010 0.049 0.726) 1.245 1.559 ( 0.314 -0.692 1.125) 1.358 1.571 ( -0.745 0.192 -0.038) 0.771 1.590 ( -0.592 -1.053 -1.459) 1.894 1.609 ( -2.239 0.532 -0.417) 2.339 1.625 ( -1.910 -0.624 -1.777) 2.683 1.655 ( -0.429 0.486 -0.160) 0.668 1.664 ( 0.677 0.124 -0.134) 0.701 1.671 ( 0.046 0.466 0.568) 0.736 1.690 ( 1.180 -0.561 1.317) 1.855 1.698 ( 0.635 0.607 -1.097) 1.406 1.707 ( 0.509 0.151 0.669) 0.854 1.732 ( 0.652 0.255 -1.101) 1.305 1.753 ( 1.915 -0.466 1.030) 2.224 1.786 ( -0.925 0.912 0.090) 1.303 1.794 ( 0.220 0.412 -0.255) 0.532 1.805 ( 0.911 0.568 0.476) 1.174 1.827 ( 1.024 -0.913 1.094) 1.754 1.852 ( 2.130 0.424 0.430) 2.214 1.859 ( 1.431 0.218 -0.004) 1.447 1.883 ( 0.032 -0.478 0.264) 0.548 1.889 ( 0.347 -0.652 -0.134) 0.751 1.945 ( 0.574 0.931 0.422) 1.173 1.953 ( -0.251 0.471 0.309) 0.617 1.965 ( -1.671 0.094 0.458) 1.735 1.974 ( -0.209 -0.670 0.462) 0.840 1.980 ( 1.472 -0.213 0.613) 1.609 1.993 ( 0.877 -1.192 -0.233) 1.498 2.014 ( -0.117 0.809 -0.596) 1.012 2.027 ( -0.354 0.214 -0.335) 0.532 2.033 ( -0.787 -0.168 -0.051) 0.806 2.039 ( -0.119 -0.684 0.109) 0.703 2.066 ( 0.857 0.512 0.160) 1.011 2.085 ( 0.589 -0.500 -0.223) 0.804 2.098 ( -0.628 0.573 -0.276) 0.893 2.103 ( 0.312 0.933 -0.122) 0.991 2.118 ( -0.334 -0.713 -0.188) 0.810 2.126 ( 0.953 -0.676 -0.508) 1.274 2.153 ( 0.996 0.161 -0.483) 1.119 2.157 ( 0.313 -0.104 -0.180) 0.376 2.179 ( 1.706 0.680 0.615) 1.937 2.199 ( 2.053 -0.894 0.014) 2.239 2.220 ( -0.101 0.243 -0.274) 0.380 2.224 ( 0.221 -0.062 0.096) 0.248 2.245 ( -0.184 -0.084 -0.249) 0.320 2.247 ( -0.021 -0.189 0.298) 0.354 2.465 ( -0.118 -0.063 -0.041) 0.140 2.466 ( -0.044 -0.108 -0.083) 0.143 2.476 ( -0.165 0.103 0.089) 0.214 2.477 ( -0.157 0.055 0.105) 0.197 2.536 ( -0.176 0.134 -0.107) 0.245 2.539 ( -0.000 -0.150 -0.043) 0.156 2.551 ( -0.325 0.097 0.016) 0.340 2.552 ( -0.295 0.037 0.047) 0.301 2.702 ( -0.342 0.036 -0.008) 0.344 2.707 ( -0.095 -0.357 -0.102) 0.383 2.719 ( -0.063 0.121 0.117) 0.179 2.721 ( -0.073 -0.020 0.046) 0.089 2.765 ( 0.351 0.248 -0.080) 0.437 2.769 ( 0.414 0.047 -0.067) 0.422 2.773 ( 0.069 0.157 0.006) 0.171 2.778 ( 0.225 -0.145 0.123) 0.295 2.827 ( -0.342 0.428 -0.074) 0.553 2.837 ( 0.069 -0.099 0.082) 0.146 2.840 ( -0.152 -0.131 -0.286) 0.349 2.847 ( 0.139 -0.361 0.211) 0.440 2.901 ( -0.132 0.013 0.110) 0.172 2.902 ( -0.118 -0.033 -0.048) 0.131 2.925 ( -0.219 -0.015 0.064) 0.229 2.926 ( -0.221 -0.079 -0.112) 0.261 3.061 ( -0.307 0.060 0.355) 0.473 3.064 ( -0.007 -0.140 0.397) 0.421 3.073 ( 0.268 0.342 -0.391) 0.584 3.081 ( 0.392 -0.297 -0.413) 0.642 3.147 ( -0.317 0.013 -0.196) 0.373 3.148 ( -0.258 -0.081 -0.120) 0.296 3.157 ( 0.308 0.089 0.164) 0.360 3.159 ( 0.307 -0.048 0.085) 0.322 3.170 ( -0.160 0.204 -0.136) 0.293 3.172 ( -0.048 0.038 0.015) 0.063 3.182 ( -0.238 0.001 -0.095) 0.256 3.185 ( -0.006 -0.237 0.284) 0.370 3.256 ( -0.173 0.287 0.086) 0.346 3.259 ( -0.014 0.206 -0.077) 0.220 3.266 ( -0.148 -0.197 0.171) 0.300 3.271 ( 0.098 -0.428 -0.176) 0.473 3.354 ( -0.236 0.544 -0.038) 0.594 3.361 ( 0.216 0.099 0.217) 0.322 3.374 ( -0.285 -0.111 -0.360) 0.472 3.379 ( 0.127 -0.411 0.190) 0.470 ======================= Grid point 32 (20/20) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( -2.180 4.930 2.449) 5.920 0.283 ( -3.433 5.496 4.616) 7.956 0.339 ( -0.123 -2.563 -0.919) 2.726 0.369 ( -2.252 1.989 -2.421) 3.859 0.397 ( -6.390 2.699 0.231) 6.941 0.413 ( -1.367 -4.717 1.760) 5.217 0.422 ( 0.086 -1.869 -0.280) 1.891 0.438 ( -5.474 4.230 1.346) 7.048 0.457 ( -4.167 -1.253 1.092) 4.487 0.490 ( -0.703 0.004 1.249) 1.433 0.515 ( 0.271 -0.179 -0.701) 0.773 0.518 ( -1.345 0.032 -0.834) 1.583 0.543 ( 0.064 0.453 0.285) 0.539 0.552 ( -0.437 -1.021 1.337) 1.738 0.589 ( -1.017 -0.339 0.329) 1.121 0.610 ( 0.952 1.655 0.602) 2.002 0.617 ( -0.196 -0.828 0.630) 1.058 0.643 ( -1.066 0.306 -0.038) 1.110 0.651 ( 0.086 -0.762 -1.130) 1.366 0.668 ( -0.274 -0.471 -0.272) 0.609 0.694 ( 0.075 0.814 -1.195) 1.448 0.707 ( 0.295 -0.032 -0.236) 0.379 0.724 ( 1.288 1.660 -0.142) 2.106 0.767 ( 1.006 -2.141 -1.926) 3.050 0.808 ( 1.485 0.531 0.328) 1.611 0.819 ( 1.409 -0.315 0.172) 1.454 0.834 ( 0.649 0.593 -0.531) 1.027 0.845 ( 0.269 0.088 0.152) 0.321 0.892 ( -0.314 -0.361 0.233) 0.532 0.902 ( -0.019 -0.821 0.318) 0.881 0.935 ( -0.957 -0.193 -0.141) 0.986 0.940 ( -0.469 -0.334 -0.340) 0.668 0.955 ( 0.184 0.583 0.572) 0.837 0.974 ( -0.504 -0.586 0.099) 0.780 0.995 ( -0.996 0.083 -0.636) 1.184 1.003 ( -0.520 -0.446 -1.085) 1.283 1.059 ( -0.303 0.925 1.054) 1.435 1.073 ( -0.788 0.291 1.435) 1.663 1.086 ( 0.806 0.650 -0.791) 1.303 1.095 ( -0.306 0.883 0.189) 0.954 1.106 ( 0.193 -0.580 -0.167) 0.634 1.121 ( -0.827 -0.501 -0.135) 0.977 1.137 ( 0.779 -0.796 0.072) 1.117 1.148 ( 0.325 -1.454 -0.562) 1.592 1.224 ( -0.462 -0.064 0.740) 0.875 1.232 ( -0.556 -0.417 0.824) 1.078 1.238 ( 0.187 -0.095 0.190) 0.283 1.244 ( 0.924 -0.330 0.682) 1.195 1.259 ( -0.270 0.285 -0.229) 0.454 1.282 ( -0.945 -1.482 0.464) 1.818 1.330 ( -0.346 -0.183 -1.043) 1.114 1.333 ( 0.194 -0.225 -0.888) 0.937 1.354 ( -0.428 0.847 0.481) 1.064 1.369 ( -0.093 0.631 0.249) 0.684 1.380 ( -0.077 0.090 1.087) 1.093 1.382 ( -1.055 0.571 0.274) 1.231 1.394 ( 0.165 0.593 -0.227) 0.656 1.400 ( -0.532 0.829 -0.759) 1.244 1.428 ( -0.497 1.136 -0.574) 1.366 1.448 ( 0.035 0.852 -1.825) 2.015 1.454 ( -0.521 -0.084 0.199) 0.564 1.461 ( 0.360 -0.041 -1.506) 1.549 1.484 ( 0.291 0.748 -0.561) 0.979 1.490 ( -0.485 -0.196 -2.009) 2.076 1.510 ( 0.002 -0.201 -0.142) 0.246 1.530 ( 0.917 -1.103 -0.493) 1.517 1.531 ( -0.284 -1.067 0.315) 1.148 1.543 ( -1.686 -0.440 -0.324) 1.772 1.553 ( -1.028 -0.398 -0.586) 1.248 1.570 ( -0.258 -1.576 1.018) 1.894 1.589 ( 0.009 0.142 0.247) 0.285 1.601 ( -0.451 -0.899 0.609) 1.176 1.636 ( -0.730 0.727 -0.993) 1.431 1.661 ( -0.252 -1.208 -0.833) 1.489 1.682 ( 0.070 0.587 0.153) 0.610 1.698 ( 0.044 -0.144 -0.042) 0.157 1.703 ( 0.525 0.373 -0.469) 0.796 1.722 ( 0.235 -0.719 -0.098) 0.763 1.764 ( 1.884 1.206 1.636) 2.772 1.780 ( 0.565 0.324 0.528) 0.839 1.782 ( -0.293 1.863 0.971) 2.121 1.806 ( 1.064 0.539 -0.053) 1.194 1.825 ( 1.204 0.151 0.400) 1.277 1.835 ( -0.870 -0.859 0.593) 1.359 1.882 ( 0.305 0.150 -0.092) 0.352 1.887 ( 0.891 -0.117 0.227) 0.927 1.898 ( 1.116 -0.229 0.488) 1.240 1.903 ( 1.719 -0.242 0.552) 1.822 1.932 ( -1.384 0.052 -0.421) 1.448 1.941 ( -1.094 -0.365 0.873) 1.447 1.954 ( -0.151 0.457 0.719) 0.865 1.970 ( -1.229 -0.828 -0.200) 1.495 1.997 ( 0.506 0.776 0.457) 1.033 2.013 ( 1.354 -0.504 0.332) 1.483 2.028 ( 0.071 0.742 0.040) 0.746 2.034 ( 0.804 -0.427 0.807) 1.216 2.041 ( 3.002 0.232 0.364) 3.033 2.059 ( 2.081 -0.716 0.066) 2.202 2.074 ( -0.409 -0.219 0.345) 0.578 2.077 ( -0.202 -0.619 0.287) 0.712 2.094 ( 0.619 0.947 0.086) 1.135 2.115 ( 1.218 -0.237 -0.813) 1.483 2.126 ( 0.494 0.330 -0.267) 0.651 2.137 ( 0.626 -0.109 -0.232) 0.677 2.154 ( -0.858 0.262 0.031) 0.897 2.160 ( -0.185 -0.289 -0.087) 0.354 2.199 ( 0.417 0.968 -0.079) 1.057 2.213 ( 0.161 0.142 -0.199) 0.293 2.225 ( 0.633 -0.499 -1.095) 1.360 2.227 ( 0.174 -0.641 -0.547) 0.861 2.238 ( -0.292 0.064 -0.357) 0.466 2.245 ( -0.214 -0.397 -0.247) 0.514 2.462 ( -0.124 0.076 -0.013) 0.146 2.465 ( 0.031 -0.124 -0.050) 0.137 2.472 ( -0.348 0.114 0.019) 0.367 2.474 ( -0.271 0.014 -0.013) 0.271 2.533 ( -0.020 0.275 0.047) 0.280 2.539 ( 0.039 -0.162 -0.020) 0.167 2.544 ( -0.302 0.157 -0.013) 0.340 2.547 ( -0.361 -0.081 0.191) 0.416 2.701 ( 0.117 0.171 0.174) 0.271 2.706 ( -0.045 -0.251 0.081) 0.268 2.715 ( -0.178 0.279 -0.301) 0.447 2.719 ( -0.101 -0.044 -0.183) 0.214 2.771 ( 0.078 0.276 0.061) 0.293 2.774 ( 0.168 0.186 -0.153) 0.294 2.777 ( 0.469 -0.243 0.053) 0.531 2.780 ( -0.031 -0.232 0.096) 0.253 2.822 ( -0.178 0.390 0.060) 0.433 2.832 ( -0.181 -0.421 -0.223) 0.510 2.842 ( 0.114 0.164 0.024) 0.201 2.848 ( -0.056 -0.341 0.022) 0.346 2.899 ( -0.124 -0.021 0.002) 0.126 2.900 ( -0.188 -0.063 0.071) 0.211 2.920 ( -0.275 0.045 -0.071) 0.288 2.921 ( -0.275 -0.029 0.026) 0.278 3.060 ( -0.263 0.270 0.508) 0.633 3.068 ( 0.089 -0.388 0.418) 0.577 3.075 ( 0.297 0.333 -0.446) 0.631 3.083 ( 0.295 -0.376 -0.396) 0.620 3.144 ( -0.009 0.091 0.162) 0.186 3.146 ( -0.074 -0.085 0.173) 0.206 3.161 ( 0.083 0.015 -0.109) 0.138 3.162 ( 0.076 -0.039 -0.129) 0.155 3.168 ( 0.063 0.211 -0.147) 0.265 3.172 ( 0.073 -0.108 0.018) 0.131 3.178 ( -0.259 0.280 -0.069) 0.387 3.185 ( -0.236 -0.299 0.064) 0.386 3.254 ( -0.114 0.341 0.140) 0.386 3.258 ( -0.031 0.243 -0.079) 0.257 3.265 ( -0.123 -0.213 0.226) 0.334 3.271 ( 0.073 -0.467 -0.190) 0.509 3.351 ( -0.126 0.671 0.090) 0.688 3.365 ( -0.224 -0.226 -0.365) 0.484 3.367 ( 0.157 0.256 0.257) 0.395 3.381 ( -0.036 -0.572 0.017) 0.574 =================== 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 3/8424 10.0 1.065 0.609 0.710 0.000 0.062 0.000 3/8424 20.0 0.341 0.199 0.237 0.000 0.020 0.000 3/8424 30.0 0.203 0.120 0.143 0.000 0.011 0.000 3/8424 40.0 0.146 0.086 0.104 0.000 0.008 0.000 3/8424 50.0 0.115 0.068 0.082 0.000 0.006 0.000 3/8424 60.0 0.095 0.056 0.068 0.000 0.005 0.000 3/8424 70.0 0.081 0.048 0.058 0.000 0.005 0.000 3/8424 80.0 0.071 0.042 0.050 0.000 0.004 0.000 3/8424 90.0 0.063 0.037 0.045 0.000 0.004 0.000 3/8424 100.0 0.056 0.033 0.040 0.000 0.003 0.000 3/8424 110.0 0.051 0.030 0.037 0.000 0.003 0.000 3/8424 120.0 0.047 0.028 0.034 0.000 0.003 0.000 3/8424 130.0 0.043 0.026 0.031 0.000 0.002 0.000 3/8424 140.0 0.040 0.024 0.029 0.000 0.002 0.000 3/8424 150.0 0.037 0.022 0.027 0.000 0.002 0.000 3/8424 160.0 0.035 0.021 0.025 0.000 0.002 0.000 3/8424 170.0 0.033 0.020 0.024 0.000 0.002 0.000 3/8424 180.0 0.031 0.019 0.022 0.000 0.002 0.000 3/8424 190.0 0.029 0.018 0.021 0.000 0.002 0.000 3/8424 200.0 0.028 0.017 0.020 0.000 0.002 0.000 3/8424 210.0 0.027 0.016 0.019 0.000 0.002 0.000 3/8424 220.0 0.025 0.015 0.018 0.000 0.001 0.000 3/8424 230.0 0.024 0.014 0.017 0.000 0.001 0.000 3/8424 240.0 0.023 0.014 0.017 0.000 0.001 0.000 3/8424 250.0 0.022 0.013 0.016 0.000 0.001 0.000 3/8424 260.0 0.022 0.013 0.015 0.000 0.001 0.000 3/8424 270.0 0.021 0.012 0.015 0.000 0.001 0.000 3/8424 280.0 0.020 0.012 0.014 0.000 0.001 0.000 3/8424 290.0 0.019 0.011 0.014 0.000 0.001 0.000 3/8424 300.0 0.019 0.011 0.013 0.000 0.001 0.000 3/8424 310.0 0.018 0.011 0.013 0.000 0.001 0.000 3/8424 320.0 0.017 0.010 0.013 0.000 0.001 0.000 3/8424 330.0 0.017 0.010 0.012 0.000 0.001 0.000 3/8424 340.0 0.016 0.010 0.012 0.000 0.001 0.000 3/8424 350.0 0.016 0.010 0.011 0.000 0.001 0.000 3/8424 360.0 0.016 0.009 0.011 0.000 0.001 0.000 3/8424 370.0 0.015 0.009 0.011 0.000 0.001 0.000 3/8424 380.0 0.015 0.009 0.011 0.000 0.001 0.000 3/8424 390.0 0.014 0.009 0.010 0.000 0.001 0.000 3/8424 400.0 0.014 0.008 0.010 0.000 0.001 0.000 3/8424 410.0 0.014 0.008 0.010 0.000 0.001 0.000 3/8424 420.0 0.013 0.008 0.010 0.000 0.001 0.000 3/8424 430.0 0.013 0.008 0.009 0.000 0.001 0.000 3/8424 440.0 0.013 0.008 0.009 0.000 0.001 0.000 3/8424 450.0 0.012 0.007 0.009 0.000 0.001 0.000 3/8424 460.0 0.012 0.007 0.009 0.000 0.001 0.000 3/8424 470.0 0.012 0.007 0.009 0.000 0.001 0.000 3/8424 480.0 0.012 0.007 0.008 0.000 0.001 0.000 3/8424 490.0 0.011 0.007 0.008 0.000 0.001 0.000 3/8424 500.0 0.011 0.007 0.008 0.000 0.001 0.000 3/8424 510.0 0.011 0.007 0.008 0.000 0.001 0.000 3/8424 520.0 0.011 0.006 0.008 0.000 0.001 0.000 3/8424 530.0 0.011 0.006 0.008 0.000 0.001 0.000 3/8424 540.0 0.010 0.006 0.007 0.000 0.001 0.000 3/8424 550.0 0.010 0.006 0.007 0.000 0.001 0.000 3/8424 560.0 0.010 0.006 0.007 0.000 0.001 0.000 3/8424 570.0 0.010 0.006 0.007 0.000 0.001 0.000 3/8424 580.0 0.010 0.006 0.007 0.000 0.001 0.000 3/8424 590.0 0.009 0.006 0.007 0.000 0.001 0.000 3/8424 600.0 0.009 0.006 0.007 0.000 0.001 0.000 3/8424 610.0 0.009 0.005 0.007 0.000 0.001 0.000 3/8424 620.0 0.009 0.005 0.006 0.000 0.001 0.000 3/8424 630.0 0.009 0.005 0.006 0.000 0.001 0.000 3/8424 640.0 0.009 0.005 0.006 0.000 0.000 0.000 3/8424 650.0 0.009 0.005 0.006 0.000 0.000 0.000 3/8424 660.0 0.008 0.005 0.006 0.000 0.000 0.000 3/8424 670.0 0.008 0.005 0.006 0.000 0.000 0.000 3/8424 680.0 0.008 0.005 0.006 0.000 0.000 0.000 3/8424 690.0 0.008 0.005 0.006 0.000 0.000 0.000 3/8424 700.0 0.008 0.005 0.006 0.000 0.000 0.000 3/8424 710.0 0.008 0.005 0.006 0.000 0.000 0.000 3/8424 720.0 0.008 0.005 0.006 0.000 0.000 0.000 3/8424 730.0 0.008 0.005 0.005 0.000 0.000 0.000 3/8424 740.0 0.008 0.005 0.005 0.000 0.000 0.000 3/8424 750.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 760.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 770.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 780.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 790.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 800.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 810.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 820.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 830.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 840.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 850.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 860.0 0.007 0.004 0.005 0.000 0.000 0.000 3/8424 870.0 0.006 0.004 0.005 0.000 0.000 0.000 3/8424 880.0 0.006 0.004 0.005 0.000 0.000 0.000 3/8424 890.0 0.006 0.004 0.005 0.000 0.000 0.000 3/8424 900.0 0.006 0.004 0.004 0.000 0.000 0.000 3/8424 910.0 0.006 0.004 0.004 0.000 0.000 0.000 3/8424 920.0 0.006 0.004 0.004 0.000 0.000 0.000 3/8424 930.0 0.006 0.004 0.004 0.000 0.000 0.000 3/8424 940.0 0.006 0.004 0.004 0.000 0.000 0.000 3/8424 950.0 0.006 0.004 0.004 0.000 0.000 0.000 3/8424 960.0 0.006 0.003 0.004 0.000 0.000 0.000 3/8424 970.0 0.006 0.003 0.004 0.000 0.000 0.000 3/8424 980.0 0.006 0.003 0.004 0.000 0.000 0.000 3/8424 990.0 0.006 0.003 0.004 0.000 0.000 0.000 3/8424 1000.0 0.006 0.003 0.004 0.000 0.000 0.000 3/8424 Thermal conductivity related properties were written into "kappa-m633.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:54:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|