----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:02:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 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 7.544001401101903 0.000000000000000 0.000000000000000 b 0.000000000000000 9.594577109999998 0.000000000000000 c -4.217068465415831 0.000000000000000 19.234149455833407 Atomic positions (fractional): *1 Cs 0.84014495661783 0.56193410729027 0.76169096180095 132.905 *2 Cs 0.08654068388828 0.30207545628625 0.45621540908487 132.905 3 Cs 0.15985504338217 0.06193410729027 0.73830903819905 132.905 *4 Cs 0.61891966335178 0.21132784762425 0.58384797702254 132.905 5 Cs 0.84014495661783 0.93806589270973 0.26169096180095 132.905 6 Cs 0.38108033664822 0.78867215237575 0.41615202297746 132.905 7 Cs 0.08654068388828 0.19792454371375 0.95621540908487 132.905 8 Cs 0.38108033664822 0.71132784762425 0.91615202297746 132.905 9 Cs 0.61891966335178 0.28867215237575 0.08384797702254 132.905 10 Cs 0.15985504338217 0.43806589270973 0.23830903819905 132.905 11 Cs 0.91345931611172 0.69792454371375 0.54378459091513 132.905 12 Cs 0.91345931611172 0.80207545628625 0.04378459091513 132.905 *13 Ge 0.57319476461749 0.20591351324597 0.37032828919940 72.640 14 Ge 0.42680523538251 0.79408648675403 0.62967171080060 72.640 15 Ge 0.42680523538251 0.70591351324597 0.12967171080060 72.640 16 Ge 0.57319476461749 0.29408648675403 0.87032828919940 72.640 *17 As 0.66421635198611 0.95913826331370 0.80112015169352 74.922 18 As 0.33578364801389 0.04086173668631 0.19887984830648 74.922 19 As 0.33578364801389 0.45913826331370 0.69887984830648 74.922 20 As 0.66421635198611 0.54086173668630 0.30112015169352 74.922 *21 Se 0.47171899029726 0.91203603093485 0.07333651501517 78.960 *22 Se 0.69951942351536 0.29207546682509 0.27359977040037 78.960 23 Se 0.47171899029726 0.58796396906515 0.57333651501517 78.960 *24 Se 0.24540064467548 0.53624893625980 0.06684860497064 78.960 *25 Se 0.27891860534488 0.11057722786958 0.31686832085792 78.960 26 Se 0.24540064467548 0.96375106374020 0.56684860497064 78.960 27 Se 0.30048057648464 0.79207546682509 0.22640022959963 78.960 *28 Se 0.05873675807212 0.11842734940277 0.13455997465935 78.960 29 Se 0.27891860534488 0.38942277213042 0.81686832085792 78.960 30 Se 0.94126324192788 0.88157265059723 0.86544002534065 78.960 31 Se 0.75459935532452 0.03624893625980 0.43315139502936 78.960 32 Se 0.75459935532452 0.46375106374020 0.93315139502936 78.960 33 Se 0.69951942351536 0.20792453317491 0.77359977040037 78.960 34 Se 0.94126324192788 0.61842734940277 0.36544002534065 78.960 35 Se 0.52828100970274 0.41203603093485 0.42666348498483 78.960 36 Se 0.52828100970274 0.08796396906515 0.92666348498483 78.960 37 Se 0.05873675807212 0.38157265059723 0.63455997465935 78.960 38 Se 0.72108139465512 0.61057722786958 0.18313167914208 78.960 39 Se 0.72108139465512 0.88942277213042 0.68313167914208 78.960 40 Se 0.30048057648464 0.70792453317491 0.72640022959963 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.544001401101903 0.000000000000000 0.000000000000000 b 0.000000000000000 9.594577109999998 0.000000000000000 c -4.217068465415831 0.000000000000000 19.234149455833407 Atomic positions (fractional): *1 Cs 0.84014495661783 0.56193410729027 0.76169096180095 132.905 > 1 *2 Cs 0.08654068388828 0.30207545628625 0.45621540908487 132.905 > 2 3 Cs 0.15985504338217 0.06193410729027 0.73830903819905 132.905 > 3 *4 Cs 0.61891966335178 0.21132784762425 0.58384797702254 132.905 > 4 5 Cs 0.84014495661783 0.93806589270973 0.26169096180095 132.905 > 5 6 Cs 0.38108033664822 0.78867215237575 0.41615202297746 132.905 > 6 7 Cs 0.08654068388828 0.19792454371375 0.95621540908487 132.905 > 7 8 Cs 0.38108033664822 0.71132784762425 0.91615202297746 132.905 > 8 9 Cs 0.61891966335178 0.28867215237575 0.08384797702254 132.905 > 9 10 Cs 0.15985504338217 0.43806589270973 0.23830903819905 132.905 > 10 11 Cs 0.91345931611172 0.69792454371375 0.54378459091513 132.905 > 11 12 Cs 0.91345931611172 0.80207545628625 0.04378459091513 132.905 > 12 *13 Ge 0.57319476461749 0.20591351324597 0.37032828919940 72.640 > 13 14 Ge 0.42680523538251 0.79408648675403 0.62967171080060 72.640 > 14 15 Ge 0.42680523538251 0.70591351324597 0.12967171080060 72.640 > 15 16 Ge 0.57319476461749 0.29408648675403 0.87032828919940 72.640 > 16 *17 As 0.66421635198611 0.95913826331370 0.80112015169352 74.922 > 17 18 As 0.33578364801389 0.04086173668631 0.19887984830648 74.922 > 18 19 As 0.33578364801389 0.45913826331370 0.69887984830648 74.922 > 19 20 As 0.66421635198611 0.54086173668630 0.30112015169352 74.922 > 20 *21 Se 0.47171899029726 0.91203603093485 0.07333651501517 78.960 > 21 *22 Se 0.69951942351536 0.29207546682509 0.27359977040037 78.960 > 22 23 Se 0.47171899029726 0.58796396906515 0.57333651501517 78.960 > 23 *24 Se 0.24540064467548 0.53624893625980 0.06684860497064 78.960 > 24 *25 Se 0.27891860534488 0.11057722786958 0.31686832085792 78.960 > 25 26 Se 0.24540064467548 0.96375106374020 0.56684860497064 78.960 > 26 27 Se 0.30048057648464 0.79207546682509 0.22640022959963 78.960 > 27 *28 Se 0.05873675807212 0.11842734940277 0.13455997465935 78.960 > 28 29 Se 0.27891860534488 0.38942277213042 0.81686832085792 78.960 > 29 30 Se 0.94126324192788 0.88157265059723 0.86544002534065 78.960 > 30 31 Se 0.75459935532452 0.03624893625980 0.43315139502936 78.960 > 31 32 Se 0.75459935532452 0.46375106374020 0.93315139502936 78.960 > 32 33 Se 0.69951942351536 0.20792453317491 0.77359977040037 78.960 > 33 34 Se 0.94126324192788 0.61842734940277 0.36544002534065 78.960 > 34 35 Se 0.52828100970274 0.41203603093485 0.42666348498483 78.960 > 35 36 Se 0.52828100970274 0.08796396906515 0.92666348498483 78.960 > 36 37 Se 0.05873675807212 0.38157265059723 0.63455997465935 78.960 > 37 38 Se 0.72108139465512 0.61057722786958 0.18313167914208 78.960 > 38 39 Se 0.72108139465512 0.88942277213042 0.68313167914208 78.960 > 39 40 Se 0.30048057648464 0.70792453317491 0.72640022959963 78.960 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.088002802203807 0.000000000000000 0.000000000000000 b 0.000000000000000 9.594577109999998 0.000000000000000 c -4.217068465415831 0.000000000000000 19.234149455833407 Atomic positions (fractional): *1 Cs 0.42007247830892 0.56193410729027 0.76169096180095 132.905 > 1 2 Cs 0.92007247830892 0.56193410729027 0.76169096180095 132.905 > 1 *3 Cs 0.04327034194414 0.30207545628625 0.45621540908487 132.905 > 2 4 Cs 0.54327034194414 0.30207545628625 0.45621540908487 132.905 > 2 5 Cs 0.07992752169108 0.06193410729027 0.73830903819905 132.905 > 3 6 Cs 0.57992752169108 0.06193410729027 0.73830903819905 132.905 > 3 *7 Cs 0.30945983167589 0.21132784762425 0.58384797702254 132.905 > 4 8 Cs 0.80945983167589 0.21132784762425 0.58384797702254 132.905 > 4 9 Cs 0.42007247830892 0.93806589270973 0.26169096180095 132.905 > 5 10 Cs 0.92007247830892 0.93806589270973 0.26169096180095 132.905 > 5 11 Cs 0.19054016832411 0.78867215237575 0.41615202297746 132.905 > 6 12 Cs 0.69054016832411 0.78867215237575 0.41615202297746 132.905 > 6 13 Cs 0.04327034194414 0.19792454371375 0.95621540908487 132.905 > 7 14 Cs 0.54327034194414 0.19792454371375 0.95621540908487 132.905 > 7 15 Cs 0.19054016832411 0.71132784762425 0.91615202297746 132.905 > 8 16 Cs 0.69054016832411 0.71132784762425 0.91615202297746 132.905 > 8 17 Cs 0.30945983167589 0.28867215237575 0.08384797702254 132.905 > 9 18 Cs 0.80945983167589 0.28867215237575 0.08384797702254 132.905 > 9 19 Cs 0.07992752169108 0.43806589270973 0.23830903819905 132.905 > 10 20 Cs 0.57992752169108 0.43806589270973 0.23830903819905 132.905 > 10 21 Cs 0.45672965805586 0.69792454371375 0.54378459091513 132.905 > 11 22 Cs 0.95672965805586 0.69792454371375 0.54378459091513 132.905 > 11 23 Cs 0.45672965805586 0.80207545628625 0.04378459091513 132.905 > 12 24 Cs 0.95672965805586 0.80207545628625 0.04378459091513 132.905 > 12 *25 Ge 0.28659738230875 0.20591351324597 0.37032828919940 72.640 > 13 26 Ge 0.78659738230875 0.20591351324597 0.37032828919940 72.640 > 13 27 Ge 0.21340261769125 0.79408648675403 0.62967171080060 72.640 > 14 28 Ge 0.71340261769125 0.79408648675403 0.62967171080060 72.640 > 14 29 Ge 0.21340261769125 0.70591351324597 0.12967171080060 72.640 > 15 30 Ge 0.71340261769125 0.70591351324597 0.12967171080060 72.640 > 15 31 Ge 0.28659738230875 0.29408648675403 0.87032828919940 72.640 > 16 32 Ge 0.78659738230875 0.29408648675403 0.87032828919940 72.640 > 16 *33 As 0.33210817599306 0.95913826331370 0.80112015169352 74.922 > 17 34 As 0.83210817599306 0.95913826331370 0.80112015169352 74.922 > 17 35 As 0.16789182400694 0.04086173668631 0.19887984830648 74.922 > 18 36 As 0.66789182400694 0.04086173668631 0.19887984830648 74.922 > 18 37 As 0.16789182400694 0.45913826331370 0.69887984830648 74.922 > 19 38 As 0.66789182400694 0.45913826331370 0.69887984830648 74.922 > 19 39 As 0.33210817599306 0.54086173668630 0.30112015169352 74.922 > 20 40 As 0.83210817599306 0.54086173668630 0.30112015169352 74.922 > 20 *41 Se 0.23585949514863 0.91203603093485 0.07333651501517 78.960 > 21 42 Se 0.73585949514863 0.91203603093485 0.07333651501517 78.960 > 21 *43 Se 0.34975971175768 0.29207546682509 0.27359977040037 78.960 > 22 44 Se 0.84975971175768 0.29207546682509 0.27359977040037 78.960 > 22 45 Se 0.23585949514863 0.58796396906515 0.57333651501517 78.960 > 23 46 Se 0.73585949514863 0.58796396906515 0.57333651501517 78.960 > 23 *47 Se 0.12270032233774 0.53624893625980 0.06684860497064 78.960 > 24 48 Se 0.62270032233774 0.53624893625980 0.06684860497064 78.960 > 24 *49 Se 0.13945930267244 0.11057722786958 0.31686832085792 78.960 > 25 50 Se 0.63945930267244 0.11057722786958 0.31686832085792 78.960 > 25 51 Se 0.12270032233774 0.96375106374020 0.56684860497064 78.960 > 26 52 Se 0.62270032233774 0.96375106374020 0.56684860497064 78.960 > 26 53 Se 0.15024028824232 0.79207546682509 0.22640022959963 78.960 > 27 54 Se 0.65024028824232 0.79207546682509 0.22640022959963 78.960 > 27 *55 Se 0.02936837903606 0.11842734940277 0.13455997465935 78.960 > 28 56 Se 0.52936837903606 0.11842734940277 0.13455997465935 78.960 > 28 57 Se 0.13945930267244 0.38942277213042 0.81686832085792 78.960 > 29 58 Se 0.63945930267244 0.38942277213042 0.81686832085792 78.960 > 29 59 Se 0.47063162096394 0.88157265059723 0.86544002534065 78.960 > 30 60 Se 0.97063162096394 0.88157265059723 0.86544002534065 78.960 > 30 61 Se 0.37729967766226 0.03624893625980 0.43315139502936 78.960 > 31 62 Se 0.87729967766226 0.03624893625980 0.43315139502936 78.960 > 31 63 Se 0.37729967766226 0.46375106374020 0.93315139502936 78.960 > 32 64 Se 0.87729967766226 0.46375106374020 0.93315139502936 78.960 > 32 65 Se 0.34975971175768 0.20792453317491 0.77359977040037 78.960 > 33 66 Se 0.84975971175768 0.20792453317491 0.77359977040037 78.960 > 33 67 Se 0.47063162096394 0.61842734940277 0.36544002534065 78.960 > 34 68 Se 0.97063162096394 0.61842734940277 0.36544002534065 78.960 > 34 69 Se 0.26414050485137 0.41203603093485 0.42666348498483 78.960 > 35 70 Se 0.76414050485137 0.41203603093485 0.42666348498483 78.960 > 35 71 Se 0.26414050485137 0.08796396906515 0.92666348498483 78.960 > 36 72 Se 0.76414050485137 0.08796396906515 0.92666348498483 78.960 > 36 73 Se 0.02936837903606 0.38157265059723 0.63455997465935 78.960 > 37 74 Se 0.52936837903606 0.38157265059723 0.63455997465935 78.960 > 37 75 Se 0.36054069732756 0.61057722786958 0.18313167914208 78.960 > 38 76 Se 0.86054069732756 0.61057722786958 0.18313167914208 78.960 > 38 77 Se 0.36054069732756 0.88942277213042 0.68313167914208 78.960 > 39 78 Se 0.86054069732756 0.88942277213042 0.68313167914208 78.960 > 39 79 Se 0.15024028824232 0.70792453317491 0.72640022959963 78.960 > 40 80 Se 0.65024028824232 0.70792453317491 0.72640022959963 78.960 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5532256 0.0000000 0.0756029 0.0000000 5.7838660 0.0000000 0.0756052 0.0000000 5.5266975 -------------------------- Born effective charges -------------------------- 1 Cs 1.4483775 -0.2542326 -0.1074477 -0.0148190 1.4859196 -0.1564607 -0.0395079 -0.1361589 0.8566589 2 Cs 1.4000852 -0.0382626 0.1884145 -0.0240440 1.2505685 0.0440423 0.0239263 -0.0565722 1.5641772 3 Cs 1.4483775 0.2542326 -0.1074477 0.0148190 1.4859196 0.1564607 -0.0395079 0.1361589 0.8566589 4 Cs 1.1965378 0.1961328 -0.1799807 0.2025332 1.4661432 -0.1189650 -0.1036955 -0.0568119 1.6592223 5 Cs 1.4483775 0.2542326 -0.1074477 0.0148190 1.4859196 0.1564607 -0.0395079 0.1361589 0.8566589 6 Cs 1.1965378 0.1961328 -0.1799807 0.2025332 1.4661432 -0.1189650 -0.1036955 -0.0568119 1.6592223 7 Cs 1.4000852 0.0382626 0.1884145 0.0240440 1.2505685 -0.0440423 0.0239263 0.0565722 1.5641772 8 Cs 1.1965378 -0.1961328 -0.1799807 -0.2025332 1.4661432 0.1189650 -0.1036955 0.0568119 1.6592223 9 Cs 1.1965378 -0.1961328 -0.1799807 -0.2025332 1.4661432 0.1189650 -0.1036955 0.0568119 1.6592223 10 Cs 1.4483775 -0.2542326 -0.1074477 -0.0148190 1.4859196 -0.1564607 -0.0395079 -0.1361589 0.8566589 11 Cs 1.4000852 -0.0382626 0.1884145 -0.0240440 1.2505685 0.0440423 0.0239263 -0.0565722 1.5641772 12 Cs 1.4000852 0.0382626 0.1884145 0.0240440 1.2505685 -0.0440423 0.0239263 0.0565722 1.5641772 13 Ge 1.8485586 -0.0620786 0.2156084 0.8686981 3.2067261 -0.3825733 1.1792164 -0.0473060 2.1163694 14 Ge 1.8485586 -0.0620786 0.2156084 0.8686981 3.2067261 -0.3825733 1.1792164 -0.0473060 2.1163694 15 Ge 1.8485586 0.0620786 0.2156084 -0.8686981 3.2067261 0.3825733 1.1792164 0.0473060 2.1163694 16 Ge 1.8485586 0.0620786 0.2156084 -0.8686981 3.2067261 0.3825733 1.1792164 0.0473060 2.1163694 17 As 1.1449606 -0.9128316 0.1456661 -1.2917020 2.5339638 0.9286622 -0.4986728 0.5183075 2.8661456 18 As 1.1449606 -0.9128316 0.1456661 -1.2917020 2.5339638 0.9286622 -0.4986728 0.5183075 2.8661456 19 As 1.1449606 0.9128316 0.1456661 1.2917020 2.5339638 -0.9286622 -0.4986728 -0.5183075 2.8661456 20 As 1.1449606 0.9128316 0.1456661 1.2917020 2.5339638 -0.9286622 -0.4986728 -0.5183075 2.8661456 21 Se -1.3812089 0.0254976 0.3345452 0.3484609 -2.3514607 -0.2521664 0.2989058 0.0426565 -1.8398571 22 Se -0.9360933 -0.4545569 0.3645743 -0.1953279 -2.4956254 -0.0850004 0.3710965 -0.0381639 -1.3052715 23 Se -1.3812089 -0.0254976 0.3345452 -0.3484609 -2.3514607 0.2521664 0.2989058 -0.0426565 -1.8398571 24 Se -1.3493071 -0.2194677 -0.1580109 -0.1770452 -2.1090508 -0.5960231 -0.3866604 -0.6020960 -1.7688655 25 Se -1.4636320 -0.2338865 -0.0989244 -0.2482596 -1.6184103 -1.1594079 -0.1168293 -0.7019715 -2.5287334 26 Se -1.3493071 0.2194677 -0.1580109 0.1770452 -2.1090508 0.5960231 -0.3866604 0.6020960 -1.7688655 27 Se -0.9360933 0.4545569 0.3645743 0.1953279 -2.4956254 0.0850004 0.3710965 0.0381639 -1.3052715 28 Se -1.9082784 0.4099635 -0.7044448 0.7778897 -1.3687739 0.2883362 -0.7277791 0.2699125 -1.6198459 29 Se -1.4636320 0.2338865 -0.0989244 0.2482596 -1.6184103 1.1594079 -0.1168293 0.7019715 -2.5287334 30 Se -1.9082784 0.4099635 -0.7044448 0.7778897 -1.3687739 0.2883362 -0.7277791 0.2699125 -1.6198459 31 Se -1.3493071 0.2194677 -0.1580109 0.1770452 -2.1090508 0.5960231 -0.3866604 0.6020960 -1.7688655 32 Se -1.3493071 -0.2194677 -0.1580109 -0.1770452 -2.1090508 -0.5960231 -0.3866604 -0.6020960 -1.7688655 33 Se -0.9360933 0.4545569 0.3645743 0.1953279 -2.4956254 0.0850004 0.3710965 0.0381639 -1.3052715 34 Se -1.9082784 -0.4099635 -0.7044448 -0.7778897 -1.3687739 -0.2883362 -0.7277791 -0.2699125 -1.6198459 35 Se -1.3812089 -0.0254976 0.3345452 -0.3484609 -2.3514607 0.2521664 0.2989058 -0.0426565 -1.8398571 36 Se -1.3812089 0.0254976 0.3345452 0.3484609 -2.3514607 -0.2521664 0.2989058 0.0426565 -1.8398571 37 Se -1.9082784 -0.4099635 -0.7044448 -0.7778897 -1.3687739 -0.2883362 -0.7277791 -0.2699125 -1.6198459 38 Se -1.4636320 0.2338865 -0.0989244 0.2482596 -1.6184103 1.1594079 -0.1168293 0.7019715 -2.5287334 39 Se -1.4636320 -0.2338865 -0.0989244 -0.2482596 -1.6184103 -1.1594079 -0.1168293 -0.7019715 -2.5287334 40 Se -0.9360933 -0.4545569 0.3645743 -0.1953279 -2.4956254 -0.0850004 0.3710965 -0.0381639 -1.3052715 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 800 / 800 (1) 287 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3631), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 781), data: False |-- (800, 13), data: (800, 32) @ (32, 13) |-- (300, 287), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 0.743 Solver_block: 200 / 1200 - Time: 0.641 Solver_block: 300 / 1200 - Time: 0.648 Solver_block: 400 / 1200 - Time: 0.649 Solver_block: 500 / 1200 - Time: 0.650 Solver_block: 600 / 1200 - Time: 0.640 Solver_block: 700 / 1200 - Time: 0.637 Solver_block: 800 / 1200 - Time: 0.643 Solver_block: 900 / 1200 - Time: 0.644 Solver_block: 1000 / 1200 - Time: 0.646 Solver_block: 1100 / 1200 - Time: 0.651 Solver_block: 1200 / 1200 - Time: 0.644 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.013 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 800 / 800 (1) 287 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3631), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 781), data: False |-- (800, 13), data: (800, 32) @ (32, 13) |-- (300, 287), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), 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 20:02:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:02:49]------------------------- 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 7.544001401101903 0.000000000000000 0.000000000000000 b 0.000000000000000 9.594577109999998 0.000000000000000 c -4.217068465415831 0.000000000000000 19.234149455833407 Atomic positions (fractional): 1 Cs 0.84014495661783 0.56193410729027 0.76169096180095 132.905 2 Cs 0.08654068388828 0.30207545628625 0.45621540908487 132.905 3 Cs 0.15985504338217 0.06193410729027 0.73830903819905 132.905 4 Cs 0.61891966335178 0.21132784762425 0.58384797702254 132.905 5 Cs 0.84014495661783 0.93806589270973 0.26169096180095 132.905 6 Cs 0.38108033664822 0.78867215237575 0.41615202297746 132.905 7 Cs 0.08654068388828 0.19792454371375 0.95621540908487 132.905 8 Cs 0.38108033664822 0.71132784762425 0.91615202297746 132.905 9 Cs 0.61891966335178 0.28867215237575 0.08384797702254 132.905 10 Cs 0.15985504338217 0.43806589270973 0.23830903819905 132.905 11 Cs 0.91345931611172 0.69792454371375 0.54378459091513 132.905 12 Cs 0.91345931611172 0.80207545628625 0.04378459091513 132.905 13 Ge 0.57319476461749 0.20591351324597 0.37032828919940 72.640 14 Ge 0.42680523538251 0.79408648675403 0.62967171080060 72.640 15 Ge 0.42680523538251 0.70591351324597 0.12967171080060 72.640 16 Ge 0.57319476461749 0.29408648675403 0.87032828919940 72.640 17 As 0.66421635198611 0.95913826331370 0.80112015169352 74.922 18 As 0.33578364801389 0.04086173668631 0.19887984830648 74.922 19 As 0.33578364801389 0.45913826331370 0.69887984830648 74.922 20 As 0.66421635198611 0.54086173668630 0.30112015169352 74.922 21 Se 0.47171899029726 0.91203603093485 0.07333651501517 78.960 22 Se 0.69951942351536 0.29207546682509 0.27359977040037 78.960 23 Se 0.47171899029726 0.58796396906515 0.57333651501517 78.960 24 Se 0.24540064467548 0.53624893625980 0.06684860497064 78.960 25 Se 0.27891860534488 0.11057722786958 0.31686832085792 78.960 26 Se 0.24540064467548 0.96375106374020 0.56684860497064 78.960 27 Se 0.30048057648464 0.79207546682509 0.22640022959963 78.960 28 Se 0.05873675807212 0.11842734940277 0.13455997465935 78.960 29 Se 0.27891860534488 0.38942277213042 0.81686832085792 78.960 30 Se 0.94126324192788 0.88157265059723 0.86544002534065 78.960 31 Se 0.75459935532452 0.03624893625980 0.43315139502936 78.960 32 Se 0.75459935532452 0.46375106374020 0.93315139502936 78.960 33 Se 0.69951942351536 0.20792453317491 0.77359977040037 78.960 34 Se 0.94126324192788 0.61842734940277 0.36544002534065 78.960 35 Se 0.52828100970274 0.41203603093485 0.42666348498483 78.960 36 Se 0.52828100970274 0.08796396906515 0.92666348498483 78.960 37 Se 0.05873675807212 0.38157265059723 0.63455997465935 78.960 38 Se 0.72108139465512 0.61057722786958 0.18313167914208 78.960 39 Se 0.72108139465512 0.88942277213042 0.68313167914208 78.960 40 Se 0.30048057648464 0.70792453317491 0.72640022959963 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.088002802203807 0.000000000000000 0.000000000000000 b 0.000000000000000 9.594577109999998 0.000000000000000 c -4.217068465415831 0.000000000000000 19.234149455833407 Atomic positions (fractional): 1 Cs 0.42007247830892 0.56193410729027 0.76169096180095 132.905 > 1 2 Cs 0.92007247830892 0.56193410729027 0.76169096180095 132.905 > 1 3 Cs 0.04327034194414 0.30207545628625 0.45621540908487 132.905 > 3 4 Cs 0.54327034194414 0.30207545628625 0.45621540908487 132.905 > 3 5 Cs 0.07992752169108 0.06193410729027 0.73830903819905 132.905 > 5 6 Cs 0.57992752169108 0.06193410729027 0.73830903819905 132.905 > 5 7 Cs 0.30945983167589 0.21132784762425 0.58384797702254 132.905 > 7 8 Cs 0.80945983167589 0.21132784762425 0.58384797702254 132.905 > 7 9 Cs 0.42007247830892 0.93806589270973 0.26169096180095 132.905 > 9 10 Cs 0.92007247830892 0.93806589270973 0.26169096180095 132.905 > 9 11 Cs 0.19054016832411 0.78867215237575 0.41615202297746 132.905 > 11 12 Cs 0.69054016832411 0.78867215237575 0.41615202297746 132.905 > 11 13 Cs 0.04327034194414 0.19792454371375 0.95621540908487 132.905 > 13 14 Cs 0.54327034194414 0.19792454371375 0.95621540908487 132.905 > 13 15 Cs 0.19054016832411 0.71132784762425 0.91615202297746 132.905 > 15 16 Cs 0.69054016832411 0.71132784762425 0.91615202297746 132.905 > 15 17 Cs 0.30945983167589 0.28867215237575 0.08384797702254 132.905 > 17 18 Cs 0.80945983167589 0.28867215237575 0.08384797702254 132.905 > 17 19 Cs 0.07992752169108 0.43806589270973 0.23830903819905 132.905 > 19 20 Cs 0.57992752169108 0.43806589270973 0.23830903819905 132.905 > 19 21 Cs 0.45672965805586 0.69792454371375 0.54378459091513 132.905 > 21 22 Cs 0.95672965805586 0.69792454371375 0.54378459091513 132.905 > 21 23 Cs 0.45672965805586 0.80207545628625 0.04378459091513 132.905 > 23 24 Cs 0.95672965805586 0.80207545628625 0.04378459091513 132.905 > 23 25 Ge 0.28659738230875 0.20591351324597 0.37032828919940 72.640 > 25 26 Ge 0.78659738230875 0.20591351324597 0.37032828919940 72.640 > 25 27 Ge 0.21340261769125 0.79408648675403 0.62967171080060 72.640 > 27 28 Ge 0.71340261769125 0.79408648675403 0.62967171080060 72.640 > 27 29 Ge 0.21340261769125 0.70591351324597 0.12967171080060 72.640 > 29 30 Ge 0.71340261769125 0.70591351324597 0.12967171080060 72.640 > 29 31 Ge 0.28659738230875 0.29408648675403 0.87032828919940 72.640 > 31 32 Ge 0.78659738230875 0.29408648675403 0.87032828919940 72.640 > 31 33 As 0.33210817599306 0.95913826331370 0.80112015169352 74.922 > 33 34 As 0.83210817599306 0.95913826331370 0.80112015169352 74.922 > 33 35 As 0.16789182400694 0.04086173668631 0.19887984830648 74.922 > 35 36 As 0.66789182400694 0.04086173668631 0.19887984830648 74.922 > 35 37 As 0.16789182400694 0.45913826331370 0.69887984830648 74.922 > 37 38 As 0.66789182400694 0.45913826331370 0.69887984830648 74.922 > 37 39 As 0.33210817599306 0.54086173668630 0.30112015169352 74.922 > 39 40 As 0.83210817599306 0.54086173668630 0.30112015169352 74.922 > 39 41 Se 0.23585949514863 0.91203603093485 0.07333651501517 78.960 > 41 42 Se 0.73585949514863 0.91203603093485 0.07333651501517 78.960 > 41 43 Se 0.34975971175768 0.29207546682509 0.27359977040037 78.960 > 43 44 Se 0.84975971175768 0.29207546682509 0.27359977040037 78.960 > 43 45 Se 0.23585949514863 0.58796396906515 0.57333651501517 78.960 > 45 46 Se 0.73585949514863 0.58796396906515 0.57333651501517 78.960 > 45 47 Se 0.12270032233774 0.53624893625980 0.06684860497064 78.960 > 47 48 Se 0.62270032233774 0.53624893625980 0.06684860497064 78.960 > 47 49 Se 0.13945930267244 0.11057722786958 0.31686832085792 78.960 > 49 50 Se 0.63945930267244 0.11057722786958 0.31686832085792 78.960 > 49 51 Se 0.12270032233774 0.96375106374020 0.56684860497064 78.960 > 51 52 Se 0.62270032233774 0.96375106374020 0.56684860497064 78.960 > 51 53 Se 0.15024028824232 0.79207546682509 0.22640022959963 78.960 > 53 54 Se 0.65024028824232 0.79207546682509 0.22640022959963 78.960 > 53 55 Se 0.02936837903606 0.11842734940277 0.13455997465935 78.960 > 55 56 Se 0.52936837903606 0.11842734940277 0.13455997465935 78.960 > 55 57 Se 0.13945930267244 0.38942277213042 0.81686832085792 78.960 > 57 58 Se 0.63945930267244 0.38942277213042 0.81686832085792 78.960 > 57 59 Se 0.47063162096394 0.88157265059723 0.86544002534065 78.960 > 59 60 Se 0.97063162096394 0.88157265059723 0.86544002534065 78.960 > 59 61 Se 0.37729967766226 0.03624893625980 0.43315139502936 78.960 > 61 62 Se 0.87729967766226 0.03624893625980 0.43315139502936 78.960 > 61 63 Se 0.37729967766226 0.46375106374020 0.93315139502936 78.960 > 63 64 Se 0.87729967766226 0.46375106374020 0.93315139502936 78.960 > 63 65 Se 0.34975971175768 0.20792453317491 0.77359977040037 78.960 > 65 66 Se 0.84975971175768 0.20792453317491 0.77359977040037 78.960 > 65 67 Se 0.47063162096394 0.61842734940277 0.36544002534065 78.960 > 67 68 Se 0.97063162096394 0.61842734940277 0.36544002534065 78.960 > 67 69 Se 0.26414050485137 0.41203603093485 0.42666348498483 78.960 > 69 70 Se 0.76414050485137 0.41203603093485 0.42666348498483 78.960 > 69 71 Se 0.26414050485137 0.08796396906515 0.92666348498483 78.960 > 71 72 Se 0.76414050485137 0.08796396906515 0.92666348498483 78.960 > 71 73 Se 0.02936837903606 0.38157265059723 0.63455997465935 78.960 > 73 74 Se 0.52936837903606 0.38157265059723 0.63455997465935 78.960 > 73 75 Se 0.36054069732756 0.61057722786958 0.18313167914208 78.960 > 75 76 Se 0.86054069732756 0.61057722786958 0.18313167914208 78.960 > 75 77 Se 0.36054069732756 0.88942277213042 0.68313167914208 78.960 > 77 78 Se 0.86054069732756 0.88942277213042 0.68313167914208 78.960 > 77 79 Se 0.15024028824232 0.70792453317491 0.72640022959963 78.960 > 79 80 Se 0.65024028824232 0.70792453317491 0.72640022959963 78.960 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5532256 0.0000000 0.0756029 0.0000000 5.7838660 0.0000000 0.0756052 0.0000000 5.5266975 -------------------------- Born effective charges -------------------------- 1 Cs 1.4483775 -0.2542326 -0.1074477 -0.0148190 1.4859196 -0.1564607 -0.0395079 -0.1361589 0.8566589 2 Cs 1.4000852 -0.0382626 0.1884145 -0.0240440 1.2505685 0.0440423 0.0239263 -0.0565722 1.5641772 3 Cs 1.4483775 0.2542326 -0.1074477 0.0148190 1.4859196 0.1564607 -0.0395079 0.1361589 0.8566589 4 Cs 1.1965378 0.1961328 -0.1799807 0.2025332 1.4661432 -0.1189650 -0.1036955 -0.0568119 1.6592223 5 Cs 1.4483775 0.2542326 -0.1074477 0.0148190 1.4859196 0.1564607 -0.0395079 0.1361589 0.8566589 6 Cs 1.1965378 0.1961328 -0.1799807 0.2025332 1.4661432 -0.1189650 -0.1036955 -0.0568119 1.6592223 7 Cs 1.4000852 0.0382626 0.1884145 0.0240440 1.2505685 -0.0440423 0.0239263 0.0565722 1.5641772 8 Cs 1.1965378 -0.1961328 -0.1799807 -0.2025332 1.4661432 0.1189650 -0.1036955 0.0568119 1.6592223 9 Cs 1.1965378 -0.1961328 -0.1799807 -0.2025332 1.4661432 0.1189650 -0.1036955 0.0568119 1.6592223 10 Cs 1.4483775 -0.2542326 -0.1074477 -0.0148190 1.4859196 -0.1564607 -0.0395079 -0.1361589 0.8566589 11 Cs 1.4000852 -0.0382626 0.1884145 -0.0240440 1.2505685 0.0440423 0.0239263 -0.0565722 1.5641772 12 Cs 1.4000852 0.0382626 0.1884145 0.0240440 1.2505685 -0.0440423 0.0239263 0.0565722 1.5641772 13 Ge 1.8485586 -0.0620786 0.2156084 0.8686981 3.2067261 -0.3825733 1.1792164 -0.0473060 2.1163694 14 Ge 1.8485586 -0.0620786 0.2156084 0.8686981 3.2067261 -0.3825733 1.1792164 -0.0473060 2.1163694 15 Ge 1.8485586 0.0620786 0.2156084 -0.8686981 3.2067261 0.3825733 1.1792164 0.0473060 2.1163694 16 Ge 1.8485586 0.0620786 0.2156084 -0.8686981 3.2067261 0.3825733 1.1792164 0.0473060 2.1163694 17 As 1.1449606 -0.9128316 0.1456661 -1.2917020 2.5339638 0.9286622 -0.4986728 0.5183075 2.8661456 18 As 1.1449606 -0.9128316 0.1456661 -1.2917020 2.5339638 0.9286622 -0.4986728 0.5183075 2.8661456 19 As 1.1449606 0.9128316 0.1456661 1.2917020 2.5339638 -0.9286622 -0.4986728 -0.5183075 2.8661456 20 As 1.1449606 0.9128316 0.1456661 1.2917020 2.5339638 -0.9286622 -0.4986728 -0.5183075 2.8661456 21 Se -1.3812089 0.0254976 0.3345452 0.3484609 -2.3514607 -0.2521664 0.2989058 0.0426565 -1.8398571 22 Se -0.9360933 -0.4545569 0.3645743 -0.1953279 -2.4956254 -0.0850004 0.3710965 -0.0381639 -1.3052715 23 Se -1.3812089 -0.0254976 0.3345452 -0.3484609 -2.3514607 0.2521664 0.2989058 -0.0426565 -1.8398571 24 Se -1.3493071 -0.2194677 -0.1580109 -0.1770452 -2.1090508 -0.5960231 -0.3866604 -0.6020960 -1.7688655 25 Se -1.4636320 -0.2338865 -0.0989244 -0.2482596 -1.6184103 -1.1594079 -0.1168293 -0.7019715 -2.5287334 26 Se -1.3493071 0.2194677 -0.1580109 0.1770452 -2.1090508 0.5960231 -0.3866604 0.6020960 -1.7688655 27 Se -0.9360933 0.4545569 0.3645743 0.1953279 -2.4956254 0.0850004 0.3710965 0.0381639 -1.3052715 28 Se -1.9082784 0.4099635 -0.7044448 0.7778897 -1.3687739 0.2883362 -0.7277791 0.2699125 -1.6198459 29 Se -1.4636320 0.2338865 -0.0989244 0.2482596 -1.6184103 1.1594079 -0.1168293 0.7019715 -2.5287334 30 Se -1.9082784 0.4099635 -0.7044448 0.7778897 -1.3687739 0.2883362 -0.7277791 0.2699125 -1.6198459 31 Se -1.3493071 0.2194677 -0.1580109 0.1770452 -2.1090508 0.5960231 -0.3866604 0.6020960 -1.7688655 32 Se -1.3493071 -0.2194677 -0.1580109 -0.1770452 -2.1090508 -0.5960231 -0.3866604 -0.6020960 -1.7688655 33 Se -0.9360933 0.4545569 0.3645743 0.1953279 -2.4956254 0.0850004 0.3710965 0.0381639 -1.3052715 34 Se -1.9082784 -0.4099635 -0.7044448 -0.7778897 -1.3687739 -0.2883362 -0.7277791 -0.2699125 -1.6198459 35 Se -1.3812089 -0.0254976 0.3345452 -0.3484609 -2.3514607 0.2521664 0.2989058 -0.0426565 -1.8398571 36 Se -1.3812089 0.0254976 0.3345452 0.3484609 -2.3514607 -0.2521664 0.2989058 0.0426565 -1.8398571 37 Se -1.9082784 -0.4099635 -0.7044448 -0.7778897 -1.3687739 -0.2883362 -0.7277791 -0.2699125 -1.6198459 38 Se -1.4636320 0.2338865 -0.0989244 0.2482596 -1.6184103 1.1594079 -0.1168293 0.7019715 -2.5287334 39 Se -1.4636320 -0.2338865 -0.0989244 -0.2482596 -1.6184103 -1.1594079 -0.1168293 -0.7019715 -2.5287334 40 Se -0.9360933 -0.4545569 0.3645743 -0.1953279 -2.4956254 -0.0850004 0.3710965 -0.0381639 -1.3052715 ---------------------------------------------------------------------------- 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 7, 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 41, 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 55, 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] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (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 20:03:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:03:17]------------------------- 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 7.544001401101903 0.000000000000000 0.000000000000000 b 0.000000000000000 9.594577109999998 0.000000000000000 c -4.217068465415831 0.000000000000000 19.234149455833407 Atomic positions (fractional): 1 Cs 0.84014495661783 0.56193410729027 0.76169096180095 132.905 2 Cs 0.08654068388828 0.30207545628625 0.45621540908487 132.905 3 Cs 0.15985504338217 0.06193410729027 0.73830903819905 132.905 4 Cs 0.61891966335178 0.21132784762425 0.58384797702254 132.905 5 Cs 0.84014495661783 0.93806589270973 0.26169096180095 132.905 6 Cs 0.38108033664822 0.78867215237575 0.41615202297746 132.905 7 Cs 0.08654068388828 0.19792454371375 0.95621540908487 132.905 8 Cs 0.38108033664822 0.71132784762425 0.91615202297746 132.905 9 Cs 0.61891966335178 0.28867215237575 0.08384797702254 132.905 10 Cs 0.15985504338217 0.43806589270973 0.23830903819905 132.905 11 Cs 0.91345931611172 0.69792454371375 0.54378459091513 132.905 12 Cs 0.91345931611172 0.80207545628625 0.04378459091513 132.905 13 Ge 0.57319476461749 0.20591351324597 0.37032828919940 72.640 14 Ge 0.42680523538251 0.79408648675403 0.62967171080060 72.640 15 Ge 0.42680523538251 0.70591351324597 0.12967171080060 72.640 16 Ge 0.57319476461749 0.29408648675403 0.87032828919940 72.640 17 As 0.66421635198611 0.95913826331370 0.80112015169352 74.922 18 As 0.33578364801389 0.04086173668631 0.19887984830648 74.922 19 As 0.33578364801389 0.45913826331370 0.69887984830648 74.922 20 As 0.66421635198611 0.54086173668630 0.30112015169352 74.922 21 Se 0.47171899029726 0.91203603093485 0.07333651501517 78.960 22 Se 0.69951942351536 0.29207546682509 0.27359977040037 78.960 23 Se 0.47171899029726 0.58796396906515 0.57333651501517 78.960 24 Se 0.24540064467548 0.53624893625980 0.06684860497064 78.960 25 Se 0.27891860534488 0.11057722786958 0.31686832085792 78.960 26 Se 0.24540064467548 0.96375106374020 0.56684860497064 78.960 27 Se 0.30048057648464 0.79207546682509 0.22640022959963 78.960 28 Se 0.05873675807212 0.11842734940277 0.13455997465935 78.960 29 Se 0.27891860534488 0.38942277213042 0.81686832085792 78.960 30 Se 0.94126324192788 0.88157265059723 0.86544002534065 78.960 31 Se 0.75459935532452 0.03624893625980 0.43315139502936 78.960 32 Se 0.75459935532452 0.46375106374020 0.93315139502936 78.960 33 Se 0.69951942351536 0.20792453317491 0.77359977040037 78.960 34 Se 0.94126324192788 0.61842734940277 0.36544002534065 78.960 35 Se 0.52828100970274 0.41203603093485 0.42666348498483 78.960 36 Se 0.52828100970274 0.08796396906515 0.92666348498483 78.960 37 Se 0.05873675807212 0.38157265059723 0.63455997465935 78.960 38 Se 0.72108139465512 0.61057722786958 0.18313167914208 78.960 39 Se 0.72108139465512 0.88942277213042 0.68313167914208 78.960 40 Se 0.30048057648464 0.70792453317491 0.72640022959963 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.088002802203807 0.000000000000000 0.000000000000000 b 0.000000000000000 9.594577109999998 0.000000000000000 c -4.217068465415831 0.000000000000000 19.234149455833407 Atomic positions (fractional): 1 Cs 0.42007247830892 0.56193410729027 0.76169096180095 132.905 > 1 2 Cs 0.92007247830892 0.56193410729027 0.76169096180095 132.905 > 1 3 Cs 0.04327034194414 0.30207545628625 0.45621540908487 132.905 > 3 4 Cs 0.54327034194414 0.30207545628625 0.45621540908487 132.905 > 3 5 Cs 0.07992752169108 0.06193410729027 0.73830903819905 132.905 > 5 6 Cs 0.57992752169108 0.06193410729027 0.73830903819905 132.905 > 5 7 Cs 0.30945983167589 0.21132784762425 0.58384797702254 132.905 > 7 8 Cs 0.80945983167589 0.21132784762425 0.58384797702254 132.905 > 7 9 Cs 0.42007247830892 0.93806589270973 0.26169096180095 132.905 > 9 10 Cs 0.92007247830892 0.93806589270973 0.26169096180095 132.905 > 9 11 Cs 0.19054016832411 0.78867215237575 0.41615202297746 132.905 > 11 12 Cs 0.69054016832411 0.78867215237575 0.41615202297746 132.905 > 11 13 Cs 0.04327034194414 0.19792454371375 0.95621540908487 132.905 > 13 14 Cs 0.54327034194414 0.19792454371375 0.95621540908487 132.905 > 13 15 Cs 0.19054016832411 0.71132784762425 0.91615202297746 132.905 > 15 16 Cs 0.69054016832411 0.71132784762425 0.91615202297746 132.905 > 15 17 Cs 0.30945983167589 0.28867215237575 0.08384797702254 132.905 > 17 18 Cs 0.80945983167589 0.28867215237575 0.08384797702254 132.905 > 17 19 Cs 0.07992752169108 0.43806589270973 0.23830903819905 132.905 > 19 20 Cs 0.57992752169108 0.43806589270973 0.23830903819905 132.905 > 19 21 Cs 0.45672965805586 0.69792454371375 0.54378459091513 132.905 > 21 22 Cs 0.95672965805586 0.69792454371375 0.54378459091513 132.905 > 21 23 Cs 0.45672965805586 0.80207545628625 0.04378459091513 132.905 > 23 24 Cs 0.95672965805586 0.80207545628625 0.04378459091513 132.905 > 23 25 Ge 0.28659738230875 0.20591351324597 0.37032828919940 72.640 > 25 26 Ge 0.78659738230875 0.20591351324597 0.37032828919940 72.640 > 25 27 Ge 0.21340261769125 0.79408648675403 0.62967171080060 72.640 > 27 28 Ge 0.71340261769125 0.79408648675403 0.62967171080060 72.640 > 27 29 Ge 0.21340261769125 0.70591351324597 0.12967171080060 72.640 > 29 30 Ge 0.71340261769125 0.70591351324597 0.12967171080060 72.640 > 29 31 Ge 0.28659738230875 0.29408648675403 0.87032828919940 72.640 > 31 32 Ge 0.78659738230875 0.29408648675403 0.87032828919940 72.640 > 31 33 As 0.33210817599306 0.95913826331370 0.80112015169352 74.922 > 33 34 As 0.83210817599306 0.95913826331370 0.80112015169352 74.922 > 33 35 As 0.16789182400694 0.04086173668631 0.19887984830648 74.922 > 35 36 As 0.66789182400694 0.04086173668631 0.19887984830648 74.922 > 35 37 As 0.16789182400694 0.45913826331370 0.69887984830648 74.922 > 37 38 As 0.66789182400694 0.45913826331370 0.69887984830648 74.922 > 37 39 As 0.33210817599306 0.54086173668630 0.30112015169352 74.922 > 39 40 As 0.83210817599306 0.54086173668630 0.30112015169352 74.922 > 39 41 Se 0.23585949514863 0.91203603093485 0.07333651501517 78.960 > 41 42 Se 0.73585949514863 0.91203603093485 0.07333651501517 78.960 > 41 43 Se 0.34975971175768 0.29207546682509 0.27359977040037 78.960 > 43 44 Se 0.84975971175768 0.29207546682509 0.27359977040037 78.960 > 43 45 Se 0.23585949514863 0.58796396906515 0.57333651501517 78.960 > 45 46 Se 0.73585949514863 0.58796396906515 0.57333651501517 78.960 > 45 47 Se 0.12270032233774 0.53624893625980 0.06684860497064 78.960 > 47 48 Se 0.62270032233774 0.53624893625980 0.06684860497064 78.960 > 47 49 Se 0.13945930267244 0.11057722786958 0.31686832085792 78.960 > 49 50 Se 0.63945930267244 0.11057722786958 0.31686832085792 78.960 > 49 51 Se 0.12270032233774 0.96375106374020 0.56684860497064 78.960 > 51 52 Se 0.62270032233774 0.96375106374020 0.56684860497064 78.960 > 51 53 Se 0.15024028824232 0.79207546682509 0.22640022959963 78.960 > 53 54 Se 0.65024028824232 0.79207546682509 0.22640022959963 78.960 > 53 55 Se 0.02936837903606 0.11842734940277 0.13455997465935 78.960 > 55 56 Se 0.52936837903606 0.11842734940277 0.13455997465935 78.960 > 55 57 Se 0.13945930267244 0.38942277213042 0.81686832085792 78.960 > 57 58 Se 0.63945930267244 0.38942277213042 0.81686832085792 78.960 > 57 59 Se 0.47063162096394 0.88157265059723 0.86544002534065 78.960 > 59 60 Se 0.97063162096394 0.88157265059723 0.86544002534065 78.960 > 59 61 Se 0.37729967766226 0.03624893625980 0.43315139502936 78.960 > 61 62 Se 0.87729967766226 0.03624893625980 0.43315139502936 78.960 > 61 63 Se 0.37729967766226 0.46375106374020 0.93315139502936 78.960 > 63 64 Se 0.87729967766226 0.46375106374020 0.93315139502936 78.960 > 63 65 Se 0.34975971175768 0.20792453317491 0.77359977040037 78.960 > 65 66 Se 0.84975971175768 0.20792453317491 0.77359977040037 78.960 > 65 67 Se 0.47063162096394 0.61842734940277 0.36544002534065 78.960 > 67 68 Se 0.97063162096394 0.61842734940277 0.36544002534065 78.960 > 67 69 Se 0.26414050485137 0.41203603093485 0.42666348498483 78.960 > 69 70 Se 0.76414050485137 0.41203603093485 0.42666348498483 78.960 > 69 71 Se 0.26414050485137 0.08796396906515 0.92666348498483 78.960 > 71 72 Se 0.76414050485137 0.08796396906515 0.92666348498483 78.960 > 71 73 Se 0.02936837903606 0.38157265059723 0.63455997465935 78.960 > 73 74 Se 0.52936837903606 0.38157265059723 0.63455997465935 78.960 > 73 75 Se 0.36054069732756 0.61057722786958 0.18313167914208 78.960 > 75 76 Se 0.86054069732756 0.61057722786958 0.18313167914208 78.960 > 75 77 Se 0.36054069732756 0.88942277213042 0.68313167914208 78.960 > 77 78 Se 0.86054069732756 0.88942277213042 0.68313167914208 78.960 > 77 79 Se 0.15024028824232 0.70792453317491 0.72640022959963 78.960 > 79 80 Se 0.65024028824232 0.70792453317491 0.72640022959963 78.960 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5532256 0.0000000 0.0756029 0.0000000 5.7838660 0.0000000 0.0756052 0.0000000 5.5266975 -------------------------- Born effective charges -------------------------- 1 Cs 1.4483775 -0.2542326 -0.1074477 -0.0148190 1.4859196 -0.1564607 -0.0395079 -0.1361589 0.8566589 2 Cs 1.4000852 -0.0382626 0.1884145 -0.0240440 1.2505685 0.0440423 0.0239263 -0.0565722 1.5641772 3 Cs 1.4483775 0.2542326 -0.1074477 0.0148190 1.4859196 0.1564607 -0.0395079 0.1361589 0.8566589 4 Cs 1.1965378 0.1961328 -0.1799807 0.2025332 1.4661432 -0.1189650 -0.1036955 -0.0568119 1.6592223 5 Cs 1.4483775 0.2542326 -0.1074477 0.0148190 1.4859196 0.1564607 -0.0395079 0.1361589 0.8566589 6 Cs 1.1965378 0.1961328 -0.1799807 0.2025332 1.4661432 -0.1189650 -0.1036955 -0.0568119 1.6592223 7 Cs 1.4000852 0.0382626 0.1884145 0.0240440 1.2505685 -0.0440423 0.0239263 0.0565722 1.5641772 8 Cs 1.1965378 -0.1961328 -0.1799807 -0.2025332 1.4661432 0.1189650 -0.1036955 0.0568119 1.6592223 9 Cs 1.1965378 -0.1961328 -0.1799807 -0.2025332 1.4661432 0.1189650 -0.1036955 0.0568119 1.6592223 10 Cs 1.4483775 -0.2542326 -0.1074477 -0.0148190 1.4859196 -0.1564607 -0.0395079 -0.1361589 0.8566589 11 Cs 1.4000852 -0.0382626 0.1884145 -0.0240440 1.2505685 0.0440423 0.0239263 -0.0565722 1.5641772 12 Cs 1.4000852 0.0382626 0.1884145 0.0240440 1.2505685 -0.0440423 0.0239263 0.0565722 1.5641772 13 Ge 1.8485586 -0.0620786 0.2156084 0.8686981 3.2067261 -0.3825733 1.1792164 -0.0473060 2.1163694 14 Ge 1.8485586 -0.0620786 0.2156084 0.8686981 3.2067261 -0.3825733 1.1792164 -0.0473060 2.1163694 15 Ge 1.8485586 0.0620786 0.2156084 -0.8686981 3.2067261 0.3825733 1.1792164 0.0473060 2.1163694 16 Ge 1.8485586 0.0620786 0.2156084 -0.8686981 3.2067261 0.3825733 1.1792164 0.0473060 2.1163694 17 As 1.1449606 -0.9128316 0.1456661 -1.2917020 2.5339638 0.9286622 -0.4986728 0.5183075 2.8661456 18 As 1.1449606 -0.9128316 0.1456661 -1.2917020 2.5339638 0.9286622 -0.4986728 0.5183075 2.8661456 19 As 1.1449606 0.9128316 0.1456661 1.2917020 2.5339638 -0.9286622 -0.4986728 -0.5183075 2.8661456 20 As 1.1449606 0.9128316 0.1456661 1.2917020 2.5339638 -0.9286622 -0.4986728 -0.5183075 2.8661456 21 Se -1.3812089 0.0254976 0.3345452 0.3484609 -2.3514607 -0.2521664 0.2989058 0.0426565 -1.8398571 22 Se -0.9360933 -0.4545569 0.3645743 -0.1953279 -2.4956254 -0.0850004 0.3710965 -0.0381639 -1.3052715 23 Se -1.3812089 -0.0254976 0.3345452 -0.3484609 -2.3514607 0.2521664 0.2989058 -0.0426565 -1.8398571 24 Se -1.3493071 -0.2194677 -0.1580109 -0.1770452 -2.1090508 -0.5960231 -0.3866604 -0.6020960 -1.7688655 25 Se -1.4636320 -0.2338865 -0.0989244 -0.2482596 -1.6184103 -1.1594079 -0.1168293 -0.7019715 -2.5287334 26 Se -1.3493071 0.2194677 -0.1580109 0.1770452 -2.1090508 0.5960231 -0.3866604 0.6020960 -1.7688655 27 Se -0.9360933 0.4545569 0.3645743 0.1953279 -2.4956254 0.0850004 0.3710965 0.0381639 -1.3052715 28 Se -1.9082784 0.4099635 -0.7044448 0.7778897 -1.3687739 0.2883362 -0.7277791 0.2699125 -1.6198459 29 Se -1.4636320 0.2338865 -0.0989244 0.2482596 -1.6184103 1.1594079 -0.1168293 0.7019715 -2.5287334 30 Se -1.9082784 0.4099635 -0.7044448 0.7778897 -1.3687739 0.2883362 -0.7277791 0.2699125 -1.6198459 31 Se -1.3493071 0.2194677 -0.1580109 0.1770452 -2.1090508 0.5960231 -0.3866604 0.6020960 -1.7688655 32 Se -1.3493071 -0.2194677 -0.1580109 -0.1770452 -2.1090508 -0.5960231 -0.3866604 -0.6020960 -1.7688655 33 Se -0.9360933 0.4545569 0.3645743 0.1953279 -2.4956254 0.0850004 0.3710965 0.0381639 -1.3052715 34 Se -1.9082784 -0.4099635 -0.7044448 -0.7778897 -1.3687739 -0.2883362 -0.7277791 -0.2699125 -1.6198459 35 Se -1.3812089 -0.0254976 0.3345452 -0.3484609 -2.3514607 0.2521664 0.2989058 -0.0426565 -1.8398571 36 Se -1.3812089 0.0254976 0.3345452 0.3484609 -2.3514607 -0.2521664 0.2989058 0.0426565 -1.8398571 37 Se -1.9082784 -0.4099635 -0.7044448 -0.7778897 -1.3687739 -0.2883362 -0.7277791 -0.2699125 -1.6198459 38 Se -1.4636320 0.2338865 -0.0989244 0.2482596 -1.6184103 1.1594079 -0.1168293 0.7019715 -2.5287334 39 Se -1.4636320 -0.2338865 -0.0989244 -0.2482596 -1.6184103 -1.1594079 -0.1168293 -0.7019715 -2.5287334 40 Se -0.9360933 -0.4545569 0.3645743 -0.1953279 -2.4956254 -0.0850004 0.3710965 -0.0381639 -1.3052715 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (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 ... [ 7 5 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: 0.37, Number of G-points: 297, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/33) ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 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 0.432 ( 0.000 0.000 0.000) 0.000 0.446 ( 0.000 0.000 0.000) 0.000 0.666 ( 0.000 0.000 0.000) 0.000 0.676 ( 0.000 0.000 0.000) 0.000 0.721 ( 0.000 0.000 0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.838 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.885 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.402 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 7.075 ( 0.000 0.000 0.000) 0.000 7.087 ( 0.000 0.000 0.000) 0.000 7.552 ( 0.000 0.000 0.000) 0.000 7.570 ( 0.000 0.000 0.000) 0.000 7.888 ( 0.000 0.000 0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 8.021 ( 0.000 0.000 0.000) 0.000 8.065 ( 0.000 0.000 0.000) 0.000 8.331 ( 0.000 0.000 0.000) 0.000 8.401 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.420 ( 0.000 0.000 0.000) 0.000 9.070 ( 0.000 0.000 0.000) 0.000 9.082 ( 0.000 0.000 0.000) 0.000 9.181 ( 0.000 0.000 0.000) 0.000 9.228 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/33) ======================= q-point: ( 0.14 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.190 ( 10.256 0.000 -4.823) 11.334 0.202 ( 11.158 0.000 -1.147) 11.217 0.354 ( 15.971 0.000 5.240) 16.809 0.482 ( 3.074 0.000 -6.036) 6.774 0.530 ( 7.216 0.000 1.550) 7.381 0.621 ( 0.135 0.000 2.522) 2.525 0.695 ( -1.143 0.000 1.549) 1.925 0.706 ( -0.824 0.000 -1.581) 1.783 0.788 ( -0.513 0.000 -0.520) 0.730 0.792 ( -6.186 0.000 2.380) 6.628 0.835 ( -0.753 0.000 -0.525) 0.918 0.890 ( -1.351 0.000 0.656) 1.502 0.904 ( -0.551 0.000 0.494) 0.740 1.024 ( -1.677 0.000 -1.903) 2.537 1.045 ( -2.299 0.000 -1.020) 2.515 1.046 ( 3.033 0.000 -2.989) 4.258 1.061 ( 1.646 0.000 -1.606) 2.300 1.074 ( -0.028 0.000 2.179) 2.180 1.118 ( -3.386 0.000 3.533) 4.893 1.144 ( 0.190 0.000 1.980) 1.989 1.157 ( -0.581 0.000 0.799) 0.988 1.187 ( 1.925 0.000 -1.618) 2.514 1.215 ( -0.051 0.000 -3.845) 3.846 1.229 ( -1.429 0.000 -3.067) 3.384 1.230 ( -1.448 0.000 0.935) 1.724 1.261 ( 0.292 0.000 -1.905) 1.927 1.279 ( 0.310 0.000 3.032) 3.048 1.307 ( -2.096 0.000 0.941) 2.297 1.323 ( -1.133 0.000 0.792) 1.382 1.330 ( 1.506 0.000 -1.528) 2.146 1.354 ( -0.279 0.000 2.160) 2.178 1.373 ( 4.294 0.000 -1.976) 4.727 1.391 ( -2.662 0.000 4.152) 4.932 1.440 ( -1.278 0.000 1.279) 1.809 1.495 ( -0.533 0.000 -0.319) 0.621 1.517 ( 0.205 0.000 -1.857) 1.868 1.554 ( -3.538 0.000 -0.112) 3.540 1.561 ( 3.853 0.000 -4.866) 6.207 1.590 ( 0.481 0.000 2.790) 2.832 1.653 ( 1.241 0.000 3.902) 4.094 1.668 ( 1.255 0.000 -1.616) 2.046 1.706 ( -2.018 0.000 1.358) 2.432 1.713 ( 1.726 0.000 0.471) 1.789 1.796 ( 0.668 0.000 1.061) 1.254 1.807 ( 0.329 0.000 -0.567) 0.655 1.830 ( 1.118 0.000 -0.530) 1.238 1.874 ( -1.069 0.000 -0.996) 1.461 1.899 ( 0.275 0.000 -0.141) 0.309 1.903 ( -2.802 0.000 -0.542) 2.854 1.927 ( -2.014 0.000 -0.693) 2.130 1.981 ( 0.705 0.000 -1.508) 1.664 2.026 ( -2.899 0.000 2.768) 4.008 2.053 ( -1.400 0.000 0.614) 1.529 2.093 ( -1.027 0.000 -2.872) 3.050 2.102 ( 1.613 0.000 -1.384) 2.125 2.118 ( 1.159 0.000 -2.600) 2.846 2.149 ( -0.003 0.000 -0.634) 0.634 2.152 ( 1.154 0.000 1.892) 2.216 2.194 ( 1.097 0.000 0.053) 1.098 2.225 ( -2.203 0.000 0.581) 2.278 2.254 ( 0.931 0.000 -0.818) 1.239 2.284 ( 0.496 0.000 1.674) 1.746 2.344 ( 1.344 0.000 0.745) 1.536 2.381 ( 0.485 0.000 -6.200) 6.219 2.430 ( 1.783 0.000 -0.413) 1.831 2.473 ( 0.726 0.000 0.513) 0.889 2.657 ( -1.696 0.000 5.138) 5.410 2.679 ( -0.946 0.000 -0.572) 1.106 2.731 ( -0.033 0.000 -0.840) 0.841 2.768 ( 0.434 0.000 -0.048) 0.437 2.768 ( 0.383 0.000 -0.629) 0.736 2.784 ( -0.808 0.000 0.572) 0.990 3.004 ( -0.235 0.000 0.413) 0.475 3.026 ( -0.539 0.000 0.303) 0.618 3.050 ( -0.356 0.000 0.135) 0.381 3.057 ( 0.720 0.000 -3.620) 3.691 3.068 ( -1.000 0.000 -0.412) 1.081 3.113 ( -0.460 0.000 0.772) 0.898 3.203 ( -0.408 0.000 1.109) 1.182 3.219 ( -0.681 0.000 0.236) 0.721 3.261 ( 0.319 0.000 -0.071) 0.327 3.281 ( -0.099 0.000 0.231) 0.252 3.283 ( 0.096 0.000 0.225) 0.244 3.297 ( -0.387 0.000 -0.646) 0.753 3.430 ( 0.075 0.000 0.347) 0.355 3.484 ( -0.063 0.000 0.679) 0.682 3.504 ( -0.282 0.000 0.228) 0.363 3.568 ( -0.543 0.000 -0.567) 0.785 3.732 ( 0.550 0.000 0.325) 0.639 3.747 ( 0.199 0.000 -0.261) 0.328 3.793 ( 0.423 0.000 0.219) 0.476 3.804 ( 0.495 0.000 -0.334) 0.597 5.102 ( -0.124 0.000 0.396) 0.415 5.114 ( 0.354 0.000 0.176) 0.395 5.412 ( -2.532 0.000 6.807) 7.263 5.534 ( -1.682 0.000 -0.126) 1.687 5.713 ( -0.633 0.000 0.591) 0.866 5.755 ( 0.256 0.000 0.499) 0.561 5.771 ( -0.499 0.000 -0.608) 0.787 5.840 ( -2.750 0.000 1.030) 2.937 6.463 ( 0.195 0.000 -0.070) 0.207 6.465 ( 0.185 0.000 0.129) 0.225 6.501 ( 0.795 0.000 0.911) 1.209 6.531 ( 0.311 0.000 -3.498) 3.512 7.084 ( 0.852 0.000 0.223) 0.881 7.095 ( 0.890 0.000 -0.233) 0.920 7.571 ( 1.815 0.000 0.188) 1.825 7.647 ( 1.511 0.000 -4.304) 4.561 7.930 ( -2.565 0.000 8.116) 8.511 7.980 ( 0.110 0.000 0.982) 0.988 7.999 ( -1.592 0.000 -1.034) 1.899 8.045 ( -2.759 0.000 0.170) 2.764 8.341 ( -2.192 0.000 -1.144) 2.473 8.384 ( -2.241 0.000 1.103) 2.497 8.448 ( 0.423 0.000 2.576) 2.611 8.452 ( 1.402 0.000 -0.440) 1.470 9.082 ( 1.225 0.000 -0.259) 1.252 9.154 ( -0.636 0.000 -0.314) 0.709 9.193 ( 0.277 0.000 2.290) 2.307 9.224 ( -0.254 0.000 -0.544) 0.600 ======================= Grid point 2 (3/33) ======================= q-point: ( 0.29 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 2.572 0.000 -2.730) 3.751 0.394 ( 9.180 0.000 -3.834) 9.948 0.518 ( 5.773 0.000 -4.057) 7.056 0.577 ( 3.438 0.000 2.594) 4.307 0.649 ( 0.950 0.000 1.507) 1.782 0.674 ( -0.131 0.000 2.207) 2.211 0.697 ( 0.673 0.000 2.637) 2.722 0.736 ( 5.556 0.000 -2.657) 6.159 0.745 ( 3.690 0.000 4.134) 5.541 0.781 ( 0.044 0.000 -0.516) 0.518 0.821 ( 1.144 0.000 -0.015) 1.144 0.857 ( -0.622 0.000 1.637) 1.752 0.893 ( -0.640 0.000 0.456) 0.786 0.966 ( -3.443 0.000 -1.262) 3.667 0.998 ( -0.694 0.000 -2.320) 2.422 1.024 ( -5.615 0.000 1.768) 5.887 1.052 ( -1.462 0.000 0.170) 1.472 1.098 ( 2.123 0.000 -2.108) 2.992 1.105 ( 1.386 0.000 0.020) 1.386 1.145 ( -0.844 0.000 0.015) 0.845 1.169 ( 1.922 0.000 0.376) 1.958 1.195 ( -0.454 0.000 -0.424) 0.621 1.208 ( -0.512 0.000 -1.082) 1.197 1.211 ( 0.506 0.000 -0.521) 0.726 1.233 ( 0.035 0.000 1.930) 1.930 1.254 ( -2.764 0.000 -1.686) 3.237 1.260 ( 0.232 0.000 -1.734) 1.750 1.291 ( -1.922 0.000 1.009) 2.171 1.306 ( 0.734 0.000 1.589) 1.750 1.337 ( 1.624 0.000 -3.676) 4.019 1.358 ( -1.382 0.000 2.620) 2.962 1.367 ( 0.975 0.000 2.003) 2.228 1.444 ( 0.865 0.000 -3.502) 3.607 1.448 ( 0.698 0.000 1.310) 1.484 1.479 ( -0.703 0.000 -0.073) 0.707 1.497 ( -0.504 0.000 1.956) 2.020 1.511 ( -0.072 0.000 -2.620) 2.621 1.591 ( 0.932 0.000 -3.430) 3.554 1.614 ( 1.856 0.000 0.696) 1.983 1.673 ( -0.610 0.000 0.903) 1.090 1.680 ( -1.188 0.000 6.142) 6.256 1.710 ( 1.595 0.000 0.744) 1.760 1.739 ( 0.986 0.000 -0.732) 1.228 1.792 ( -4.979 0.000 -3.204) 5.921 1.800 ( -0.986 0.000 -1.758) 2.016 1.804 ( -0.604 0.000 2.456) 2.530 1.826 ( -3.135 0.000 2.625) 4.089 1.874 ( -0.165 0.000 -1.081) 1.093 1.886 ( -0.277 0.000 0.895) 0.936 1.921 ( 1.376 0.000 -2.132) 2.538 1.973 ( -0.842 0.000 -0.613) 1.041 1.983 ( -2.305 0.000 1.487) 2.743 2.027 ( -1.332 0.000 -0.808) 1.558 2.056 ( -1.887 0.000 0.662) 1.999 2.118 ( 0.326 0.000 -0.579) 0.665 2.138 ( 1.514 0.000 -1.624) 2.220 2.148 ( 0.135 0.000 -0.932) 0.942 2.167 ( 0.467 0.000 0.068) 0.472 2.189 ( -1.742 0.000 1.228) 2.131 2.232 ( 1.328 0.000 2.305) 2.660 2.273 ( 2.141 0.000 -3.847) 4.402 2.308 ( 1.261 0.000 1.577) 2.019 2.364 ( -0.172 0.000 -2.343) 2.349 2.381 ( 1.680 0.000 0.839) 1.878 2.456 ( 1.079 0.000 -0.928) 1.423 2.495 ( 1.253 0.000 0.601) 1.389 2.647 ( -1.089 0.000 2.780) 2.985 2.662 ( -0.376 0.000 -0.479) 0.609 2.723 ( -0.469 0.000 -0.919) 1.032 2.754 ( -1.818 0.000 0.580) 1.908 2.772 ( 0.276 0.000 -0.031) 0.278 2.783 ( 0.439 0.000 -0.065) 0.444 3.000 ( -0.409 0.000 0.547) 0.683 3.015 ( -0.709 0.000 0.301) 0.770 3.042 ( -0.605 0.000 0.344) 0.696 3.052 ( -0.534 0.000 0.006) 0.534 3.054 ( 0.118 0.000 -1.632) 1.636 3.102 ( -0.924 0.000 0.553) 1.077 3.201 ( -0.091 0.000 0.198) 0.218 3.207 ( -0.599 0.000 0.050) 0.601 3.266 ( 0.252 0.000 0.298) 0.391 3.280 ( -0.053 0.000 -0.003) 0.053 3.280 ( -0.306 0.000 -0.007) 0.306 3.292 ( 0.133 0.000 -0.263) 0.294 3.430 ( -0.184 0.000 0.203) 0.274 3.485 ( -0.199 0.000 1.207) 1.223 3.498 ( -0.295 0.000 -0.252) 0.388 3.551 ( -0.806 0.000 -0.939) 1.237 3.749 ( 1.009 0.000 0.611) 1.179 3.752 ( 0.475 0.000 -0.380) 0.609 3.804 ( 0.473 0.000 0.503) 0.691 3.809 ( 0.187 0.000 -0.936) 0.954 5.102 ( -0.106 0.000 0.562) 0.572 5.120 ( 0.093 0.000 0.077) 0.121 5.388 ( -1.997 0.000 2.616) 3.291 5.488 ( -2.651 0.000 -0.698) 2.741 5.705 ( -0.214 0.000 -0.406) 0.459 5.759 ( -0.472 0.000 -0.133) 0.490 5.760 ( 0.056 0.000 0.447) 0.451 5.794 ( -2.025 0.000 0.220) 2.037 6.466 ( 0.220 0.000 -0.133) 0.257 6.470 ( 0.296 0.000 0.214) 0.365 6.516 ( 0.290 0.000 0.998) 1.040 6.521 ( -0.301 0.000 -1.375) 1.408 7.104 ( 1.015 0.000 0.280) 1.053 7.113 ( 0.967 0.000 -0.216) 0.991 7.613 ( 2.181 0.000 0.573) 2.255 7.661 ( 1.169 0.000 -1.793) 2.140 7.915 ( -1.425 0.000 3.339) 3.630 7.957 ( -3.026 0.000 -0.637) 3.092 7.981 ( -1.942 0.000 -1.659) 2.554 7.982 ( -0.300 0.000 0.655) 0.720 8.323 ( 0.103 0.000 -0.125) 0.162 8.351 ( -1.308 0.000 -0.130) 1.315 8.460 ( 0.122 0.000 0.760) 0.770 8.464 ( 0.288 0.000 -0.360) 0.461 9.111 ( 1.718 0.000 0.212) 1.731 9.143 ( -0.204 0.000 -0.845) 0.869 9.205 ( 0.161 0.000 1.450) 1.459 9.213 ( -0.695 0.000 -0.772) 1.039 ======================= Grid point 3 (4/33) ======================= q-point: ( 0.43 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 1.146 0.000 -0.211) 1.165 0.460 ( 0.234 0.000 -2.993) 3.002 0.587 ( 1.534 0.000 -1.439) 2.103 0.600 ( 0.185 0.000 0.568) 0.598 0.676 ( 2.353 0.000 3.410) 4.143 0.705 ( 1.891 0.000 1.123) 2.200 0.733 ( 1.913 0.000 -0.718) 2.043 0.743 ( -1.251 0.000 -1.669) 2.086 0.787 ( 0.158 0.000 0.509) 0.533 0.815 ( 3.170 0.000 1.099) 3.355 0.867 ( -2.045 0.000 1.272) 2.408 0.888 ( 0.256 0.000 -0.219) 0.337 0.894 ( -1.465 0.000 -0.573) 1.573 0.913 ( 2.465 0.000 0.280) 2.481 0.943 ( -2.711 0.000 -0.211) 2.719 1.020 ( -1.173 0.000 0.508) 1.278 1.042 ( 4.936 0.000 1.431) 5.139 1.112 ( -0.293 0.000 0.125) 0.319 1.115 ( -0.042 0.000 -3.539) 3.539 1.118 ( -1.854 0.000 -0.570) 1.940 1.189 ( -0.937 0.000 -1.885) 2.105 1.192 ( 0.308 0.000 1.771) 1.797 1.203 ( -1.037 0.000 3.506) 3.656 1.206 ( 0.245 0.000 0.980) 1.010 1.226 ( 0.814 0.000 0.359) 0.890 1.247 ( 0.108 0.000 0.234) 0.257 1.255 ( 0.249 0.000 -1.990) 2.006 1.265 ( 0.369 0.000 -2.484) 2.512 1.317 ( -0.382 0.000 1.923) 1.961 1.354 ( -0.258 0.000 1.049) 1.080 1.361 ( 0.536 0.000 -1.492) 1.585 1.387 ( -2.577 0.000 -1.850) 3.172 1.406 ( 3.429 0.000 -2.050) 3.995 1.466 ( 0.891 0.000 1.210) 1.502 1.476 ( 0.764 0.000 0.332) 0.833 1.497 ( -0.753 0.000 -0.613) 0.971 1.558 ( 3.174 0.000 1.825) 3.661 1.560 ( -2.679 0.000 -0.378) 2.706 1.626 ( -4.174 0.000 -0.033) 4.174 1.663 ( 2.478 0.000 -0.851) 2.620 1.680 ( -0.689 0.000 3.260) 3.332 1.712 ( -1.668 0.000 -2.154) 2.725 1.736 ( 0.843 0.000 0.731) 1.116 1.750 ( -0.001 0.000 -0.199) 0.199 1.764 ( -2.631 0.000 0.204) 2.638 1.765 ( -0.832 0.000 -1.337) 1.575 1.797 ( -0.907 0.000 1.600) 1.840 1.882 ( -0.417 0.000 0.445) 0.609 1.898 ( 1.397 0.000 0.453) 1.469 1.937 ( 0.785 0.000 -1.057) 1.316 1.951 ( -0.682 0.000 -0.167) 0.702 1.964 ( -0.400 0.000 0.423) 0.582 1.999 ( -0.871 0.000 -1.096) 1.400 2.034 ( -0.620 0.000 0.265) 0.674 2.107 ( -0.932 0.000 0.218) 0.958 2.146 ( 0.055 0.000 -0.394) 0.397 2.155 ( 0.653 0.000 -0.549) 0.854 2.174 ( 0.175 0.000 0.186) 0.255 2.177 ( -0.122 0.000 0.332) 0.354 2.247 ( -0.186 0.000 1.187) 1.201 2.301 ( 1.777 0.000 -2.944) 3.439 2.347 ( 2.125 0.000 1.254) 2.468 2.357 ( -0.270 0.000 0.454) 0.528 2.390 ( -1.046 0.000 -0.293) 1.086 2.467 ( 0.563 0.000 -0.538) 0.779 2.517 ( 0.675 0.000 0.230) 0.713 2.639 ( -0.477 0.000 0.946) 1.060 2.664 ( 0.479 0.000 -0.077) 0.485 2.710 ( -0.392 0.000 -0.411) 0.568 2.723 ( -1.284 0.000 0.300) 1.319 2.778 ( 0.240 0.000 0.110) 0.263 2.788 ( 0.126 0.000 -0.094) 0.157 2.995 ( -0.253 0.000 0.234) 0.344 3.006 ( -0.236 0.000 0.164) 0.287 3.031 ( -0.424 0.000 0.060) 0.428 3.047 ( -0.088 0.000 0.115) 0.145 3.050 ( 0.008 0.000 -0.511) 0.511 3.088 ( -0.508 0.000 0.134) 0.525 3.198 ( -0.266 0.000 -0.009) 0.266 3.200 ( -0.094 0.000 0.025) 0.098 3.271 ( 0.118 0.000 0.226) 0.255 3.278 ( 0.025 0.000 -0.008) 0.026 3.279 ( -0.031 0.000 -0.115) 0.119 3.294 ( 0.066 0.000 -0.067) 0.094 3.427 ( -0.128 0.000 0.028) 0.131 3.486 ( -0.190 0.000 1.055) 1.072 3.492 ( -0.068 0.000 -0.648) 0.651 3.535 ( -0.377 0.000 -0.485) 0.615 3.759 ( 0.282 0.000 -0.174) 0.331 3.771 ( 0.849 0.000 0.880) 1.222 3.802 ( -0.365 0.000 -1.060) 1.121 3.813 ( 0.197 0.000 0.305) 0.363 5.102 ( -0.023 0.000 0.280) 0.281 5.118 ( -0.127 0.000 -0.051) 0.137 5.366 ( -0.842 0.000 0.713) 1.104 5.446 ( -1.164 0.000 -0.429) 1.240 5.702 ( -0.005 0.000 -0.263) 0.263 5.756 ( 0.110 0.000 0.475) 0.488 5.761 ( -0.039 0.000 0.193) 0.197 5.768 ( -0.807 0.000 -0.444) 0.921 6.469 ( 0.091 0.000 -0.064) 0.111 6.476 ( 0.185 0.000 0.141) 0.233 6.511 ( -0.221 0.000 -0.443) 0.495 6.521 ( -0.014 0.000 0.363) 0.364 7.120 ( 0.435 0.000 0.125) 0.453 7.126 ( 0.377 0.000 -0.093) 0.389 7.647 ( 0.903 0.000 0.339) 0.964 7.672 ( 0.495 0.000 -0.534) 0.728 7.904 ( -1.433 0.000 -0.685) 1.589 7.906 ( -0.489 0.000 1.048) 1.156 7.960 ( -0.372 0.000 -0.391) 0.540 7.977 ( -0.272 0.000 0.181) 0.327 8.327 ( 0.170 0.000 0.100) 0.197 8.335 ( -0.368 0.000 -0.137) 0.392 8.462 ( -0.017 0.000 0.150) 0.151 8.465 ( 0.048 0.000 -0.105) 0.116 9.139 ( -0.024 0.000 -0.348) 0.348 9.142 ( 1.184 0.000 0.444) 1.265 9.194 ( -0.776 0.000 -0.591) 0.976 9.211 ( 0.034 0.000 0.482) 0.483 ======================= Grid point 7 (5/33) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.175 ( 0.000 8.232 0.000) 8.232 0.252 ( 0.000 10.370 0.000) 10.370 0.392 ( 0.000 17.840 0.000) 17.840 0.494 ( 0.000 4.793 0.000) 4.793 0.605 ( 0.000 10.827 0.000) 10.827 0.612 ( 0.000 -2.865 0.000) 2.865 0.654 ( 0.000 -0.910 0.000) 0.910 0.729 ( 0.000 -0.583 0.000) 0.583 0.754 ( 0.000 -1.943 0.000) 1.943 0.802 ( 0.000 -4.171 0.000) 4.171 0.859 ( 0.000 -3.427 0.000) 3.427 0.886 ( 0.000 1.799 0.000) 1.799 0.902 ( 0.000 -8.036 0.000) 8.036 0.908 ( 0.000 1.075 0.000) 1.075 0.995 ( 0.000 -3.191 0.000) 3.191 1.032 ( 0.000 0.636 0.000) 0.636 1.050 ( 0.000 -2.463 0.000) 2.463 1.084 ( 0.000 -2.796 0.000) 2.796 1.114 ( 0.000 -0.081 0.000) 0.081 1.121 ( 0.000 0.284 0.000) 0.284 1.169 ( 0.000 1.989 0.000) 1.989 1.183 ( 0.000 0.570 0.000) 0.570 1.222 ( 0.000 0.487 0.000) 0.487 1.240 ( 0.000 -0.142 0.000) 0.142 1.255 ( 0.000 1.856 0.000) 1.856 1.275 ( 0.000 -2.537 0.000) 2.537 1.285 ( 0.000 0.747 0.000) 0.747 1.295 ( 0.000 1.789 0.000) 1.789 1.301 ( 0.000 0.035 0.000) 0.035 1.323 ( 0.000 0.316 0.000) 0.316 1.354 ( 0.000 1.162 0.000) 1.162 1.365 ( 0.000 0.849 0.000) 0.849 1.394 ( 0.000 -0.690 0.000) 0.690 1.450 ( 0.000 -0.198 0.000) 0.198 1.487 ( 0.000 0.864 0.000) 0.864 1.516 ( 0.000 0.044 0.000) 0.044 1.532 ( 0.000 1.007 0.000) 1.007 1.544 ( 0.000 -3.129 0.000) 3.129 1.614 ( 0.000 -0.492 0.000) 0.492 1.638 ( 0.000 -1.437 0.000) 1.437 1.647 ( 0.000 1.397 0.000) 1.397 1.674 ( 0.000 -1.066 0.000) 1.066 1.745 ( 0.000 -2.723 0.000) 2.723 1.781 ( 0.000 -1.465 0.000) 1.465 1.787 ( 0.000 2.412 0.000) 2.412 1.809 ( 0.000 -1.483 0.000) 1.483 1.826 ( 0.000 -0.084 0.000) 0.084 1.870 ( 0.000 -1.181 0.000) 1.181 1.903 ( 0.000 -0.198 0.000) 0.198 1.910 ( 0.000 -3.533 0.000) 3.533 1.931 ( 0.000 -3.124 0.000) 3.124 1.942 ( 0.000 -3.389 0.000) 3.389 2.003 ( 0.000 -3.538 0.000) 3.538 2.068 ( 0.000 -0.904 0.000) 0.904 2.088 ( 0.000 -0.558 0.000) 0.558 2.090 ( 0.000 -0.543 0.000) 0.543 2.164 ( 0.000 2.892 0.000) 2.892 2.216 ( 0.000 -1.216 0.000) 1.216 2.229 ( 0.000 -1.115 0.000) 1.115 2.237 ( 0.000 -0.780 0.000) 0.780 2.241 ( 0.000 3.454 0.000) 3.454 2.307 ( 0.000 -1.360 0.000) 1.360 2.343 ( 0.000 0.435 0.000) 0.435 2.380 ( 0.000 1.784 0.000) 1.784 2.456 ( 0.000 0.444 0.000) 0.444 2.537 ( 0.000 3.155 0.000) 3.155 2.667 ( 0.000 1.339 0.000) 1.339 2.697 ( 0.000 0.736 0.000) 0.736 2.745 ( 0.000 1.334 0.000) 1.334 2.754 ( 0.000 -1.618 0.000) 1.618 2.763 ( 0.000 -0.398 0.000) 0.398 2.777 ( 0.000 -0.094 0.000) 0.094 3.023 ( 0.000 0.443 0.000) 0.443 3.039 ( 0.000 0.742 0.000) 0.742 3.039 ( 0.000 -0.302 0.000) 0.302 3.078 ( 0.000 1.935 0.000) 1.935 3.083 ( 0.000 -0.090 0.000) 0.090 3.137 ( 0.000 -0.588 0.000) 0.588 3.167 ( 0.000 -1.942 0.000) 1.942 3.194 ( 0.000 -2.063 0.000) 2.063 3.285 ( 0.000 0.609 0.000) 0.609 3.299 ( 0.000 0.988 0.000) 0.988 3.332 ( 0.000 1.511 0.000) 1.511 3.335 ( 0.000 1.636 0.000) 1.636 3.509 ( 0.000 1.553 0.000) 1.553 3.517 ( 0.000 1.024 0.000) 1.024 3.598 ( 0.000 2.276 0.000) 2.276 3.612 ( 0.000 -0.277 0.000) 0.277 3.687 ( 0.000 0.027 0.000) 0.027 3.733 ( 0.000 -1.103 0.000) 1.103 3.771 ( 0.000 -1.329 0.000) 1.329 3.787 ( 0.000 -1.229 0.000) 1.229 5.178 ( 0.000 6.222 0.000) 6.222 5.337 ( 0.000 1.514 0.000) 1.514 5.399 ( 0.000 -0.390 0.000) 0.390 5.538 ( 0.000 -1.317 0.000) 1.317 5.715 ( 0.000 -0.103 0.000) 0.103 5.741 ( 0.000 -0.800 0.000) 0.800 5.785 ( 0.000 -1.110 0.000) 1.110 5.809 ( 0.000 -4.484 0.000) 4.484 6.488 ( 0.000 1.145 0.000) 1.145 6.489 ( 0.000 1.912 0.000) 1.912 6.507 ( 0.000 1.583 0.000) 1.583 6.635 ( 0.000 -1.974 0.000) 1.974 7.127 ( 0.000 4.582 0.000) 4.582 7.147 ( 0.000 5.126 0.000) 5.126 7.509 ( 0.000 -3.977 0.000) 3.977 7.532 ( 0.000 -3.571 0.000) 3.571 7.903 ( 0.000 1.272 0.000) 1.272 7.971 ( 0.000 -0.408 0.000) 0.408 8.013 ( 0.000 -0.672 0.000) 0.672 8.040 ( 0.000 -1.981 0.000) 1.981 8.341 ( 0.000 0.951 0.000) 0.951 8.388 ( 0.000 -0.682 0.000) 0.682 8.418 ( 0.000 -0.243 0.000) 0.243 8.463 ( 0.000 -1.966 0.000) 1.966 9.110 ( 0.000 1.880 0.000) 1.880 9.175 ( 0.000 -0.539 0.000) 0.539 9.239 ( 0.000 0.991 0.000) 0.991 9.277 ( 0.000 -0.185 0.000) 0.185 ======================= Grid point 8 (6/33) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 4.258 8.025 3.901) 9.887 0.306 ( 6.357 5.805 -3.042) 9.131 0.461 ( 3.310 2.983 1.288) 4.638 0.526 ( 2.629 6.313 -2.509) 7.284 0.596 ( 3.313 3.400 -1.742) 5.057 0.652 ( 2.257 -1.523 -1.465) 3.092 0.672 ( -3.123 -2.394 1.592) 4.245 0.678 ( 2.827 6.220 3.682) 7.762 0.773 ( -0.233 1.662 0.443) 1.735 0.804 ( -2.006 -2.657 -1.355) 3.594 0.817 ( 0.070 -2.794 -0.464) 2.833 0.869 ( -2.341 1.200 -0.144) 2.634 0.906 ( 1.114 -2.995 0.236) 3.204 0.938 ( 0.743 -3.532 1.998) 4.125 0.963 ( -2.113 -4.741 -1.056) 5.296 1.039 ( -0.070 -4.584 0.974) 4.687 1.066 ( 0.741 -0.191 0.297) 0.821 1.085 ( -2.241 0.106 2.271) 3.192 1.096 ( -0.205 1.221 0.756) 1.450 1.145 ( -1.930 -0.803 -0.289) 2.110 1.161 ( 1.467 1.234 -0.922) 2.127 1.180 ( 1.789 -0.651 -2.277) 2.968 1.212 ( -0.251 0.169 -1.153) 1.192 1.228 ( 0.391 -0.247 -4.327) 4.351 1.242 ( -2.097 0.948 1.183) 2.587 1.255 ( -0.331 0.370 0.952) 1.074 1.275 ( 0.051 1.050 -1.799) 2.083 1.311 ( -0.159 0.936 -0.249) 0.981 1.321 ( 1.512 -0.501 1.467) 2.165 1.333 ( -0.163 0.039 1.301) 1.312 1.358 ( -0.080 1.832 -0.550) 1.914 1.376 ( 1.668 -0.361 1.671) 2.388 1.416 ( -0.186 2.018 0.726) 2.153 1.440 ( -2.471 0.103 2.300) 3.377 1.475 ( 1.801 -0.910 -1.259) 2.379 1.521 ( 0.160 0.079 -2.016) 2.024 1.531 ( -0.341 -1.526 -0.020) 1.564 1.564 ( 3.266 0.350 -4.470) 5.547 1.614 ( -1.267 -0.296 2.780) 3.069 1.631 ( 1.023 -2.219 -2.505) 3.499 1.665 ( -0.624 -0.733 1.925) 2.152 1.674 ( 0.826 -1.294 3.233) 3.579 1.711 ( -2.909 -1.669 2.834) 4.391 1.766 ( -0.760 -2.231 -1.949) 3.058 1.792 ( 0.125 0.920 0.100) 0.934 1.832 ( 1.724 -1.647 0.710) 2.488 1.855 ( -0.281 -2.147 -0.795) 2.307 1.861 ( 1.525 -2.365 -0.836) 2.935 1.900 ( -0.760 -2.327 -0.203) 2.456 1.912 ( 0.037 -0.246 0.474) 0.535 1.925 ( -0.471 -0.798 0.180) 0.944 1.943 ( -0.103 -3.801 0.189) 3.807 2.004 ( 0.112 -3.376 -0.388) 3.400 2.063 ( -0.401 -1.123 -1.173) 1.673 2.087 ( -0.443 0.114 0.213) 0.505 2.109 ( 0.837 -2.347 0.577) 2.558 2.165 ( -0.048 3.149 2.100) 3.786 2.203 ( -1.037 -1.098 -0.715) 1.671 2.212 ( -1.682 -1.052 0.597) 2.072 2.244 ( 0.971 2.899 -0.505) 3.099 2.252 ( 1.086 0.801 -0.111) 1.354 2.313 ( 0.855 -1.103 -1.021) 1.729 2.360 ( 0.511 2.526 0.211) 2.586 2.383 ( 1.231 0.515 -0.537) 1.438 2.460 ( 0.230 0.869 0.554) 1.056 2.485 ( -2.503 3.326 -1.946) 4.595 2.663 ( -1.227 0.380 2.277) 2.615 2.684 ( -0.882 0.509 -0.939) 1.385 2.731 ( -0.216 0.081 -0.785) 0.819 2.768 ( -0.405 -0.215 0.063) 0.463 2.770 ( 0.414 -0.652 1.374) 1.576 2.787 ( 1.260 0.781 -1.261) 1.946 3.019 ( -0.452 0.550 0.417) 0.824 3.032 ( -0.628 0.643 -0.029) 0.899 3.041 ( 0.231 -0.473 -0.601) 0.799 3.071 ( -0.645 1.747 -0.048) 1.863 3.077 ( -0.454 0.199 0.106) 0.507 3.134 ( -0.204 -0.023 -0.371) 0.424 3.173 ( 0.190 -1.857 0.256) 1.884 3.193 ( 0.001 -2.097 -0.188) 2.106 3.282 ( -0.201 0.498 -0.158) 0.560 3.297 ( -0.302 1.248 -0.021) 1.284 3.312 ( -1.225 1.844 -0.740) 2.334 3.325 ( -0.961 1.738 -0.033) 1.986 3.505 ( -0.360 1.376 0.322) 1.458 3.516 ( -0.401 1.231 0.937) 1.598 3.546 ( -3.014 4.881 -1.552) 5.943 3.594 ( -0.382 2.373 -0.358) 2.430 3.710 ( 0.910 -1.118 0.789) 1.644 3.735 ( 0.130 -1.251 0.083) 1.260 3.776 ( 0.353 -1.401 0.113) 1.450 3.789 ( 0.345 -1.319 -0.283) 1.392 5.171 ( -0.762 5.840 0.265) 5.896 5.250 ( -4.585 6.132 -2.521) 8.062 5.398 ( -1.689 -1.105 3.794) 4.298 5.520 ( -1.897 -1.577 -0.237) 2.478 5.711 ( -0.340 -0.098 -0.261) 0.440 5.741 ( -0.206 -1.152 0.516) 1.279 5.773 ( -0.639 -0.517 -0.365) 0.900 5.796 ( -1.248 -3.153 0.582) 3.441 6.481 ( -0.420 1.373 -0.105) 1.440 6.488 ( -0.346 1.778 0.193) 1.822 6.504 ( 0.023 0.969 0.351) 1.031 6.589 ( -2.206 1.240 -1.553) 2.969 7.137 ( 0.950 4.749 0.197) 4.847 7.151 ( 0.773 5.175 -0.447) 5.251 7.527 ( 1.687 -4.050 0.270) 4.396 7.571 ( 2.553 -5.411 -1.093) 6.082 7.914 ( -0.417 0.186 3.538) 3.567 7.971 ( -0.138 -0.598 0.719) 0.945 7.993 ( -1.537 -0.547 -0.956) 1.891 8.024 ( -1.988 -1.870 -0.248) 2.741 8.343 ( -0.485 0.732 0.071) 0.881 8.366 ( -0.573 0.180 0.180) 0.627 8.426 ( 0.741 -0.324 -0.366) 0.887 8.482 ( 0.702 -1.500 0.092) 1.659 9.104 ( -0.304 2.016 0.116) 2.042 9.162 ( -0.935 -0.140 -0.646) 1.145 9.208 ( -1.482 1.199 0.204) 1.918 9.265 ( -0.989 1.305 0.019) 1.638 ======================= Grid point 9 (7/33) ======================= q-point: ( 0.29 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 1.643 1.017 -4.752) 5.130 0.369 ( 4.485 1.398 2.089) 5.141 0.517 ( 0.526 -0.839 -4.981) 5.078 0.550 ( 4.663 1.570 4.709) 6.810 0.637 ( -0.274 -3.002 0.913) 3.150 0.685 ( -0.055 0.812 -2.773) 2.890 0.721 ( 1.605 0.986 0.796) 2.045 0.744 ( 0.927 -0.897 0.333) 1.332 0.758 ( 6.292 1.347 1.818) 6.686 0.798 ( 1.420 0.961 0.907) 1.940 0.831 ( 0.486 0.516 -0.978) 1.208 0.856 ( 1.994 2.184 0.576) 3.013 0.900 ( -3.491 -3.625 0.137) 5.035 0.920 ( -0.463 -0.096 0.913) 1.028 0.951 ( 0.424 -3.177 0.439) 3.235 1.005 ( -3.415 -1.843 -0.180) 3.885 1.038 ( -2.102 -0.543 1.828) 2.838 1.081 ( -0.437 -4.539 -2.129) 5.032 1.099 ( -0.575 0.150 0.167) 0.617 1.134 ( 1.168 -0.330 2.020) 2.357 1.146 ( -0.435 0.981 -2.247) 2.490 1.197 ( -0.495 -0.437 0.936) 1.145 1.207 ( -0.310 0.911 -1.054) 1.427 1.225 ( 1.539 -0.589 -2.104) 2.672 1.234 ( -0.240 1.114 2.519) 2.764 1.263 ( -1.483 0.873 -1.249) 2.126 1.279 ( 0.317 -1.014 2.229) 2.469 1.294 ( -0.611 0.633 -0.434) 0.981 1.305 ( -0.918 2.404 -2.101) 3.322 1.335 ( 0.493 -0.136 0.159) 0.535 1.375 ( 1.330 0.252 0.665) 1.508 1.377 ( -0.574 1.179 0.943) 1.615 1.438 ( 0.297 0.274 -3.044) 3.071 1.443 ( 1.489 1.007 0.819) 1.975 1.484 ( 0.730 -0.381 -0.117) 0.832 1.500 ( -0.611 0.364 -0.089) 0.717 1.529 ( -1.258 0.580 -0.719) 1.561 1.598 ( 0.131 -1.388 -0.619) 1.525 1.605 ( 2.821 0.582 -3.275) 4.361 1.649 ( 1.192 -2.300 -1.248) 2.875 1.675 ( 1.114 -2.789 -0.194) 3.010 1.688 ( -1.463 -3.227 4.947) 6.085 1.699 ( 0.224 -0.275 2.231) 2.259 1.750 ( -0.352 -2.179 1.495) 2.666 1.780 ( -2.459 -0.934 -0.023) 2.630 1.794 ( -2.068 0.978 -1.345) 2.654 1.863 ( -2.166 -0.212 0.403) 2.213 1.886 ( 1.873 -0.554 -0.738) 2.088 1.893 ( -0.992 1.271 0.846) 1.821 1.909 ( -0.123 -2.574 0.636) 2.654 1.928 ( 1.342 -2.206 0.123) 2.585 1.941 ( 0.339 -3.060 0.019) 3.079 1.995 ( -0.839 -2.997 -0.913) 3.244 2.035 ( -2.185 0.572 -0.199) 2.267 2.076 ( -0.250 -2.700 -0.814) 2.831 2.114 ( 0.038 -3.308 -0.287) 3.320 2.168 ( -1.976 -1.145 1.619) 2.800 2.177 ( -0.915 -0.753 -1.329) 1.781 2.193 ( 0.552 3.748 1.302) 4.006 2.260 ( -0.303 1.809 1.296) 2.246 2.279 ( 2.855 1.521 -2.921) 4.358 2.330 ( 1.366 1.047 -0.629) 1.833 2.371 ( 0.834 2.522 0.600) 2.723 2.413 ( 1.491 1.292 -0.410) 2.016 2.453 ( 0.017 0.892 -0.986) 1.329 2.479 ( 0.750 -0.606 0.966) 1.365 2.644 ( -1.423 -0.532 1.512) 2.143 2.667 ( -0.283 0.255 -0.895) 0.973 2.725 ( -0.279 0.110 -0.585) 0.657 2.747 ( -1.898 -0.358 0.873) 2.119 2.783 ( 0.333 0.590 1.053) 1.252 2.796 ( 0.198 0.561 -0.961) 1.131 3.012 ( -0.478 0.653 0.489) 0.946 3.017 ( -0.774 0.588 -0.114) 0.979 3.041 ( -0.083 -0.307 -0.539) 0.626 3.058 ( -0.523 1.422 -0.102) 1.518 3.072 ( -0.139 0.142 0.373) 0.422 3.121 ( -0.885 1.136 -0.295) 1.470 3.175 ( 0.020 -1.794 0.136) 1.799 3.188 ( -0.418 -1.665 -0.263) 1.737 3.278 ( -0.187 0.211 -0.259) 0.383 3.288 ( -0.111 1.350 -0.254) 1.378 3.299 ( -0.357 0.977 0.354) 1.099 3.308 ( -0.665 1.457 -0.071) 1.603 3.498 ( -0.970 2.997 1.521) 3.498 3.504 ( 0.098 2.285 -2.186) 3.164 3.518 ( -0.817 2.828 1.276) 3.208 3.582 ( -0.639 2.608 -0.573) 2.746 3.728 ( 0.813 -1.260 0.123) 1.504 3.740 ( 0.441 -1.416 0.391) 1.534 3.781 ( 0.110 -1.823 0.019) 1.826 3.796 ( 0.409 -1.366 -0.431) 1.490 5.157 ( -0.635 4.993 0.319) 5.043 5.185 ( -2.033 4.782 -0.386) 5.210 5.373 ( -1.898 -1.348 1.732) 2.902 5.472 ( -2.558 -1.657 -0.542) 3.096 5.703 ( -0.312 -0.238 -0.518) 0.650 5.738 ( -0.304 -1.273 0.674) 1.472 5.763 ( -0.424 -0.561 -0.123) 0.714 5.778 ( -0.684 -0.951 0.075) 1.174 6.474 ( -0.140 0.964 -0.221) 0.999 6.487 ( 0.103 1.322 0.410) 1.388 6.507 ( 0.057 0.150 -0.081) 0.180 6.554 ( -1.333 1.110 -0.328) 1.765 7.159 ( 1.105 4.979 0.284) 5.108 7.168 ( 1.038 5.079 -0.288) 5.192 7.566 ( 1.940 -4.325 0.512) 4.768 7.604 ( 1.532 -5.064 -1.067) 5.397 7.909 ( -1.098 0.139 1.534) 1.891 7.956 ( -2.034 -0.396 -0.186) 2.080 7.969 ( -0.724 -0.750 0.286) 1.081 7.976 ( -1.601 -0.848 -0.654) 1.927 8.341 ( 0.382 1.668 0.069) 1.713 8.359 ( -0.409 0.875 -0.065) 0.967 8.440 ( 0.680 -0.682 -0.062) 0.965 8.482 ( -0.461 -0.392 0.040) 0.607 9.113 ( 1.215 0.863 -0.008) 1.491 9.148 ( -0.331 0.124 -0.335) 0.487 9.194 ( -0.449 0.081 0.357) 0.579 9.241 ( -1.465 0.849 -0.142) 1.699 ======================= Grid point 10 (8/33) ======================= q-point: ( 0.43 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 1.393 -3.590 -1.281) 4.058 0.405 ( -0.405 3.843 0.754) 3.937 0.532 ( 2.525 -2.072 -0.084) 3.268 0.596 ( -3.096 -0.682 -1.988) 3.742 0.657 ( 2.573 -3.472 1.175) 4.479 0.680 ( 2.181 0.178 -1.754) 2.804 0.752 ( 0.967 -0.465 3.744) 3.895 0.780 ( 0.826 -1.863 -0.352) 2.068 0.812 ( -0.782 0.455 -0.681) 1.132 0.835 ( 1.034 2.954 -1.469) 3.457 0.844 ( 1.579 -2.733 -0.712) 3.235 0.869 ( 0.688 0.875 3.907) 4.062 0.893 ( -0.466 0.212 -0.249) 0.569 0.915 ( 2.459 1.725 -1.422) 3.323 0.943 ( -3.192 0.398 -0.545) 3.263 0.965 ( -0.253 -2.568 1.624) 3.049 1.005 ( -1.021 -4.359 -1.363) 4.680 1.041 ( -2.437 -3.340 0.525) 4.168 1.109 ( 1.716 -1.049 0.236) 2.025 1.147 ( 0.597 -0.420 -1.328) 1.515 1.159 ( -0.190 -1.919 2.083) 2.839 1.188 ( -0.421 0.234 -0.082) 0.489 1.204 ( 0.997 0.364 -0.309) 1.106 1.230 ( -0.531 0.224 -0.846) 1.024 1.238 ( -0.647 -0.227 0.672) 0.960 1.252 ( 0.265 1.550 1.241) 2.003 1.256 ( -0.725 1.650 -0.292) 1.826 1.284 ( -0.538 0.198 1.015) 1.166 1.314 ( 0.188 1.252 -1.446) 1.922 1.348 ( 1.844 -1.427 -2.079) 3.124 1.369 ( -0.469 1.555 0.116) 1.628 1.397 ( -1.624 2.015 -0.696) 2.680 1.401 ( 0.095 -1.156 1.278) 1.726 1.457 ( 0.235 -0.284 -0.234) 0.437 1.490 ( -1.811 0.001 0.637) 1.920 1.494 ( 1.008 0.448 -0.748) 1.333 1.556 ( 3.828 -0.568 1.762) 4.252 1.604 ( 0.412 1.572 -2.948) 3.366 1.626 ( -0.702 1.648 -0.076) 1.793 1.665 ( 1.203 -2.739 -2.934) 4.190 1.678 ( -0.225 -2.135 0.681) 2.252 1.690 ( -0.835 -3.828 2.691) 4.753 1.703 ( 0.862 0.550 -0.575) 1.173 1.720 ( -1.272 0.377 -1.260) 1.829 1.764 ( 0.135 -1.282 0.374) 1.343 1.770 ( -1.842 1.386 4.097) 4.701 1.814 ( -2.024 2.466 -0.491) 3.228 1.869 ( -0.853 -1.354 0.081) 1.602 1.902 ( -0.099 -2.063 0.411) 2.106 1.910 ( 0.517 0.112 -0.531) 0.749 1.954 ( 1.065 -0.323 -0.361) 1.170 1.964 ( 1.208 -1.942 0.432) 2.327 1.976 ( -0.719 -2.092 -0.709) 2.323 1.996 ( -1.407 -0.476 0.095) 1.488 2.069 ( -0.290 -3.011 -0.465) 3.061 2.115 ( 0.106 -4.309 -0.143) 4.313 2.136 ( -1.154 -3.039 0.570) 3.300 2.160 ( -0.383 -0.613 -0.550) 0.908 2.214 ( 0.637 4.738 0.608) 4.819 2.250 ( -0.598 0.566 0.025) 0.824 2.322 ( 2.163 2.601 -1.567) 3.728 2.358 ( 1.040 0.902 -0.092) 1.380 2.386 ( 0.805 2.605 1.189) 2.975 2.417 ( -1.204 2.426 -0.246) 2.720 2.456 ( 0.465 -0.909 -0.461) 1.120 2.498 ( 0.668 -1.263 0.370) 1.476 2.628 ( -0.588 -1.286 0.510) 1.503 2.671 ( 0.815 0.532 -0.550) 1.118 2.709 ( -1.640 -1.252 0.641) 2.161 2.719 ( -0.382 0.951 -0.095) 1.029 2.786 ( -0.161 0.347 -0.303) 0.488 2.796 ( 0.097 0.306 0.339) 0.466 3.005 ( -0.320 0.839 0.201) 0.920 3.008 ( -0.153 0.569 0.022) 0.590 3.033 ( -0.383 0.086 -0.276) 0.480 3.054 ( 0.036 1.269 -0.138) 1.277 3.074 ( 0.089 -0.687 0.379) 0.790 3.104 ( -0.621 2.252 -0.207) 2.345 3.173 ( -0.194 -1.699 -0.072) 1.712 3.182 ( -0.100 -1.570 0.003) 1.573 3.273 ( -0.131 -0.005 -0.143) 0.194 3.291 ( 0.275 0.664 -0.117) 0.728 3.295 ( -0.217 0.887 0.269) 0.952 3.301 ( -0.136 1.172 0.022) 1.180 3.489 ( -0.226 4.399 0.171) 4.409 3.503 ( 0.465 1.552 -1.785) 2.411 3.508 ( -0.794 2.196 1.872) 2.993 3.569 ( -0.346 2.717 -0.323) 2.758 3.738 ( 0.287 -1.637 -0.192) 1.673 3.756 ( 0.679 -1.460 0.938) 1.864 3.778 ( -0.246 -1.984 -0.703) 2.119 3.799 ( 0.090 -1.370 -0.029) 1.373 5.151 ( -0.261 4.234 0.279) 4.251 5.159 ( -0.620 3.568 -0.192) 3.627 5.350 ( -0.824 -1.501 0.454) 1.772 5.433 ( -1.063 -1.371 -0.271) 1.755 5.697 ( -0.086 -0.389 -0.255) 0.473 5.738 ( 0.003 -1.255 0.509) 1.354 5.755 ( -0.299 -0.471 -0.293) 0.630 5.771 ( -0.133 -0.057 0.044) 0.151 6.473 ( -0.004 0.643 -0.111) 0.652 6.493 ( 0.216 1.116 0.345) 1.188 6.505 ( -0.066 -0.138 -0.283) 0.322 6.534 ( -0.596 0.592 0.027) 0.840 7.176 ( 0.468 5.095 0.126) 5.118 7.182 ( 0.424 5.142 -0.106) 5.160 7.595 ( 0.774 -4.598 0.250) 4.669 7.621 ( 0.592 -4.805 -0.358) 4.854 7.891 ( -0.725 0.124 -0.195) 0.760 7.928 ( -0.775 0.611 0.531) 1.120 7.948 ( -0.530 -0.961 -0.512) 1.211 7.968 ( -0.238 -0.825 0.289) 0.906 8.349 ( 0.142 1.748 0.107) 1.757 8.353 ( 0.012 1.746 -0.136) 1.751 8.449 ( 0.226 -0.703 0.038) 0.740 8.473 ( -0.295 -0.170 -0.016) 0.341 9.136 ( 0.658 0.229 -0.125) 0.707 9.147 ( 0.441 0.213 0.185) 0.523 9.191 ( 0.126 -0.233 -0.187) 0.325 9.212 ( -1.365 -0.094 0.097) 1.372 ======================= Grid point 14 (9/33) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 0.000 9.989 0.000) 9.989 0.422 ( 0.000 6.245 0.000) 6.245 0.544 ( 0.000 -5.759 0.000) 5.759 0.566 ( 0.000 4.831 0.000) 4.831 0.595 ( 0.000 -11.384 0.000) 11.384 0.659 ( 0.000 4.130 0.000) 4.130 0.684 ( 0.000 2.398 0.000) 2.398 0.711 ( 0.000 -4.180 0.000) 4.180 0.749 ( 0.000 1.371 0.000) 1.371 0.767 ( 0.000 -0.494 0.000) 0.494 0.817 ( 0.000 5.323 0.000) 5.323 0.889 ( 0.000 6.630 0.000) 6.630 0.899 ( 0.000 0.416 0.000) 0.416 0.919 ( 0.000 -1.265 0.000) 1.265 0.958 ( 0.000 -4.338 0.000) 4.338 0.978 ( 0.000 2.211 0.000) 2.211 0.989 ( 0.000 -3.368 0.000) 3.368 1.065 ( 0.000 -2.827 0.000) 2.827 1.121 ( 0.000 1.484 0.000) 1.484 1.131 ( 0.000 1.294 0.000) 1.294 1.189 ( 0.000 0.065 0.000) 0.065 1.193 ( 0.000 -0.026 0.000) 0.026 1.234 ( 0.000 -0.683 0.000) 0.683 1.238 ( 0.000 0.310 0.000) 0.310 1.244 ( 0.000 0.647 0.000) 0.647 1.275 ( 0.000 -1.053 0.000) 1.053 1.305 ( 0.000 0.760 0.000) 0.760 1.328 ( 0.000 3.187 0.000) 3.187 1.334 ( 0.000 -1.411 0.000) 1.411 1.349 ( 0.000 1.868 0.000) 1.868 1.352 ( 0.000 2.581 0.000) 2.581 1.375 ( 0.000 -0.009 0.000) 0.009 1.421 ( 0.000 2.423 0.000) 2.423 1.438 ( 0.000 -0.057 0.000) 0.057 1.475 ( 0.000 -2.068 0.000) 2.068 1.498 ( 0.000 -1.256 0.000) 1.256 1.499 ( 0.000 -2.701 0.000) 2.701 1.527 ( 0.000 -2.255 0.000) 2.255 1.600 ( 0.000 -0.140 0.000) 0.140 1.602 ( 0.000 -0.578 0.000) 0.578 1.623 ( 0.000 -1.462 0.000) 1.462 1.666 ( 0.000 -3.255 0.000) 3.255 1.678 ( 0.000 -0.385 0.000) 0.385 1.703 ( 0.000 -5.172 0.000) 5.172 1.793 ( 0.000 0.090 0.000) 0.090 1.813 ( 0.000 -1.513 0.000) 1.513 1.819 ( 0.000 0.062 0.000) 0.062 1.840 ( 0.000 -0.901 0.000) 0.901 1.854 ( 0.000 -0.066 0.000) 0.066 1.862 ( 0.000 -0.819 0.000) 0.819 1.889 ( 0.000 -0.518 0.000) 0.518 1.896 ( 0.000 -0.353 0.000) 0.353 2.002 ( 0.000 1.370 0.000) 1.370 2.047 ( 0.000 -2.225 0.000) 2.225 2.080 ( 0.000 0.829 0.000) 0.829 2.098 ( 0.000 0.332 0.000) 0.332 2.184 ( 0.000 -0.625 0.000) 0.625 2.192 ( 0.000 -1.692 0.000) 1.692 2.218 ( 0.000 1.458 0.000) 1.458 2.231 ( 0.000 -0.040 0.000) 0.040 2.281 ( 0.000 -0.196 0.000) 0.196 2.283 ( 0.000 -0.748 0.000) 0.748 2.395 ( 0.000 2.639 0.000) 2.639 2.405 ( 0.000 0.647 0.000) 0.647 2.496 ( 0.000 4.449 0.000) 4.449 2.614 ( 0.000 4.154 0.000) 4.154 2.620 ( 0.000 -5.511 0.000) 5.511 2.696 ( 0.000 -3.426 0.000) 3.426 2.726 ( 0.000 1.888 0.000) 1.888 2.764 ( 0.000 -1.415 0.000) 1.415 2.782 ( 0.000 1.586 0.000) 1.586 2.785 ( 0.000 1.374 0.000) 1.374 3.028 ( 0.000 0.119 0.000) 0.119 3.032 ( 0.000 -0.290 0.000) 0.290 3.059 ( 0.000 0.949 0.000) 0.949 3.074 ( 0.000 -0.628 0.000) 0.628 3.116 ( 0.000 1.495 0.000) 1.495 3.135 ( 0.000 0.448 0.000) 0.448 3.138 ( 0.000 -0.850 0.000) 0.850 3.156 ( 0.000 -1.484 0.000) 1.484 3.300 ( 0.000 0.647 0.000) 0.647 3.308 ( 0.000 -0.086 0.000) 0.086 3.347 ( 0.000 0.017 0.000) 0.017 3.348 ( 0.000 -0.076 0.000) 0.076 3.528 ( 0.000 0.706 0.000) 0.706 3.536 ( 0.000 0.327 0.000) 0.327 3.628 ( 0.000 1.531 0.000) 1.531 3.645 ( 0.000 0.989 0.000) 0.989 3.703 ( 0.000 1.760 0.000) 1.760 3.715 ( 0.000 0.132 0.000) 0.132 3.742 ( 0.000 -1.621 0.000) 1.621 3.749 ( 0.000 -2.239 0.000) 2.239 5.314 ( 0.000 5.621 0.000) 5.621 5.381 ( 0.000 -1.511 0.000) 1.511 5.383 ( 0.000 3.222 0.000) 3.222 5.478 ( 0.000 -4.577 0.000) 4.577 5.714 ( 0.000 -0.121 0.000) 0.121 5.721 ( 0.000 -0.905 0.000) 0.905 5.743 ( 0.000 -0.819 0.000) 0.819 5.757 ( 0.000 -1.365 0.000) 1.365 6.513 ( 0.000 0.979 0.000) 0.979 6.518 ( 0.000 0.621 0.000) 0.621 6.546 ( 0.000 1.974 0.000) 1.974 6.589 ( 0.000 -2.206 0.000) 2.206 7.252 ( 0.000 6.933 0.000) 6.933 7.281 ( 0.000 7.194 0.000) 7.194 7.396 ( 0.000 -6.524 0.000) 6.524 7.427 ( 0.000 -6.331 0.000) 6.331 7.933 ( 0.000 1.448 0.000) 1.448 7.958 ( 0.000 -0.892 0.000) 0.892 8.000 ( 0.000 -0.435 0.000) 0.435 8.004 ( 0.000 -1.025 0.000) 1.025 8.369 ( 0.000 1.789 0.000) 1.789 8.388 ( 0.000 0.650 0.000) 0.650 8.405 ( 0.000 -1.034 0.000) 1.034 8.415 ( 0.000 -2.274 0.000) 2.274 9.141 ( 0.000 1.136 0.000) 1.136 9.161 ( 0.000 -0.801 0.000) 0.801 9.260 ( 0.000 0.805 0.000) 0.805 9.271 ( 0.000 -0.359 0.000) 0.359 ======================= Grid point 15 (10/33) ======================= q-point: ( 0.14 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -2.704 3.567 -3.056) 5.420 0.424 ( 4.146 6.160 0.440) 7.438 0.515 ( -2.056 -1.735 -0.921) 2.843 0.543 ( 0.717 3.935 2.877) 4.927 0.629 ( 3.182 -6.906 0.571) 7.626 0.654 ( -0.891 2.095 -3.462) 4.144 0.683 ( -0.245 -2.837 -1.639) 3.285 0.709 ( -0.123 -3.036 2.376) 3.857 0.749 ( -0.044 2.694 -2.246) 3.507 0.767 ( 0.850 2.140 0.868) 2.461 0.848 ( -1.144 -1.908 2.227) 3.147 0.874 ( 0.142 4.315 0.637) 4.364 0.896 ( -3.025 -3.474 3.128) 5.568 0.919 ( 0.930 1.283 -0.050) 1.585 0.925 ( 0.282 3.269 -2.489) 4.119 0.963 ( -0.124 1.355 0.936) 1.651 1.026 ( 0.771 -2.840 -0.463) 2.979 1.052 ( -0.006 -2.694 3.858) 4.706 1.126 ( -1.596 -0.041 -0.923) 1.844 1.147 ( -0.962 0.406 0.291) 1.084 1.174 ( 0.811 1.078 -1.857) 2.296 1.189 ( -0.720 1.575 -0.833) 1.922 1.205 ( 1.595 -0.691 -2.997) 3.465 1.240 ( -1.086 -1.069 0.424) 1.582 1.257 ( -0.477 0.192 -1.598) 1.678 1.276 ( -1.169 0.875 1.446) 2.054 1.295 ( 1.718 1.613 0.388) 2.388 1.327 ( -0.276 0.569 -0.680) 0.928 1.335 ( -0.400 1.256 0.826) 1.555 1.368 ( 0.766 2.268 -1.202) 2.679 1.376 ( 1.779 1.351 2.167) 3.112 1.389 ( 0.965 0.689 -0.284) 1.219 1.429 ( 0.502 0.484 1.084) 1.289 1.459 ( -0.271 0.800 -0.417) 0.942 1.471 ( 1.129 0.920 0.120) 1.461 1.492 ( 1.186 -1.896 0.647) 2.329 1.506 ( 0.517 -2.529 -3.158) 4.079 1.522 ( -0.984 -3.973 2.252) 4.672 1.577 ( -0.246 -1.815 -2.482) 3.085 1.597 ( -1.181 -2.959 -0.938) 3.321 1.622 ( 0.557 2.140 0.280) 2.229 1.664 ( -0.267 -1.741 0.822) 1.944 1.674 ( -1.012 -1.246 2.096) 2.640 1.697 ( -0.037 -4.254 -0.796) 4.328 1.795 ( -0.415 -1.748 0.140) 1.802 1.796 ( -0.449 -1.250 0.601) 1.458 1.819 ( -0.018 -0.275 -0.876) 0.918 1.829 ( 0.033 -1.094 -1.266) 1.674 1.857 ( 0.009 0.018 0.467) 0.467 1.870 ( 0.960 -0.927 -0.103) 1.339 1.895 ( 0.253 0.316 1.217) 1.282 1.921 ( 1.389 -0.821 -0.241) 1.632 1.997 ( -0.605 1.557 0.652) 1.793 2.049 ( -0.151 -2.661 0.511) 2.714 2.074 ( -0.863 1.571 -0.223) 1.807 2.103 ( -0.113 -0.057 0.507) 0.522 2.169 ( -1.310 -0.782 -0.888) 1.765 2.176 ( -2.081 -1.544 1.465) 2.977 2.224 ( 0.893 1.514 0.542) 1.839 2.243 ( 1.687 -0.401 -1.355) 2.201 2.292 ( 1.166 0.309 -0.068) 1.208 2.303 ( 1.700 -0.334 0.647) 1.849 2.397 ( 0.267 1.495 -0.382) 1.566 2.406 ( 0.440 0.594 -0.624) 0.967 2.504 ( 0.301 4.636 1.578) 4.907 2.579 ( -2.254 4.796 -2.082) 5.694 2.620 ( -0.670 -4.618 1.605) 4.935 2.669 ( -1.611 -3.147 -1.453) 3.823 2.730 ( 0.137 1.373 0.336) 1.420 2.764 ( 0.187 -1.150 -0.004) 1.165 2.785 ( -0.084 1.688 -0.017) 1.690 2.800 ( 0.731 0.411 0.005) 0.839 3.026 ( -0.208 0.250 0.035) 0.327 3.032 ( -0.062 -0.338 -0.078) 0.352 3.054 ( -0.540 1.016 0.150) 1.160 3.070 ( -0.329 -0.654 0.091) 0.738 3.108 ( -0.664 1.579 -0.682) 1.844 3.131 ( 0.229 -0.181 -0.770) 0.824 3.143 ( -0.271 -0.817 0.357) 0.931 3.155 ( -0.001 -1.381 0.611) 1.511 3.298 ( -0.276 0.805 0.202) 0.875 3.308 ( -0.086 -0.091 0.331) 0.354 3.332 ( -0.980 0.361 -1.017) 1.458 3.339 ( -0.849 -0.213 -0.432) 0.976 3.530 ( 0.059 1.077 0.652) 1.261 3.540 ( 0.097 0.459 0.867) 0.986 3.616 ( -0.789 2.468 -0.819) 2.718 3.642 ( -0.246 0.973 -0.351) 1.063 3.708 ( 0.257 1.062 0.629) 1.261 3.713 ( -0.099 0.189 -0.173) 0.275 3.742 ( -0.101 -1.838 -0.134) 1.846 3.750 ( 0.172 -2.244 0.193) 2.259 5.299 ( -1.555 5.242 0.488) 5.489 5.348 ( -2.543 4.355 -1.502) 5.262 5.368 ( -1.835 -1.758 1.335) 2.871 5.455 ( -2.119 -4.647 -0.190) 5.111 5.708 ( -0.462 -0.117 -0.209) 0.520 5.717 ( -0.355 -0.882 0.325) 1.005 5.747 ( 0.298 -0.536 -0.137) 0.628 5.758 ( 0.135 -1.101 0.101) 1.114 6.508 ( -0.482 0.981 -0.065) 1.095 6.515 ( -0.325 0.398 -0.006) 0.514 6.536 ( -0.838 2.017 0.180) 2.191 6.577 ( -1.094 -1.667 -0.173) 2.001 7.265 ( 1.191 7.045 0.378) 7.155 7.289 ( 0.907 7.437 -0.570) 7.514 7.412 ( 1.442 -6.624 0.425) 6.793 7.442 ( 1.523 -6.892 -0.504) 7.076 7.934 ( -0.388 1.256 1.334) 1.873 7.956 ( -0.345 -0.836 0.902) 1.277 7.981 ( -1.520 -0.343 -0.948) 1.824 7.989 ( -1.425 -1.130 -0.702) 1.949 8.375 ( 0.466 2.175 0.228) 2.236 8.384 ( 0.053 1.281 -0.256) 1.308 8.411 ( 0.460 -1.125 -0.240) 1.238 8.430 ( 1.059 -2.854 0.186) 3.049 9.137 ( -0.364 1.097 0.208) 1.175 9.154 ( -0.528 -0.562 -0.164) 0.789 9.239 ( -1.568 1.533 -0.138) 2.197 9.265 ( -0.942 -0.852 -0.094) 1.274 ======================= Grid point 16 (11/33) ======================= q-point: ( 0.29 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( -0.219 3.173 -2.596) 4.105 0.454 ( 0.901 -5.666 -1.187) 5.859 0.521 ( 1.677 7.472 0.926) 7.713 0.577 ( -0.967 1.908 -1.138) 2.423 0.626 ( 0.164 0.899 -2.406) 2.574 0.671 ( 0.925 -2.781 1.839) 3.459 0.687 ( 1.273 -1.722 -3.119) 3.784 0.735 ( 0.114 -3.976 -3.628) 5.383 0.760 ( 3.773 0.055 1.229) 3.969 0.779 ( -0.889 0.994 1.809) 2.247 0.817 ( -0.215 -3.020 4.880) 5.743 0.840 ( -1.536 -1.620 2.311) 3.213 0.887 ( 0.905 1.346 0.385) 1.667 0.941 ( -0.166 0.489 0.222) 0.561 0.958 ( 0.764 1.698 2.057) 2.774 0.970 ( 0.385 2.105 0.109) 2.142 1.007 ( -0.967 -1.959 -0.603) 2.266 1.046 ( -3.503 -1.114 0.901) 3.785 1.094 ( -1.281 -0.062 -0.837) 1.531 1.125 ( 1.074 -0.426 0.468) 1.247 1.164 ( -0.524 0.769 -4.040) 4.146 1.194 ( 0.412 -0.776 -1.091) 1.401 1.212 ( -1.516 1.680 -0.173) 2.269 1.229 ( 0.872 0.005 0.587) 1.051 1.247 ( -1.104 -0.405 0.721) 1.380 1.269 ( 0.012 -1.197 0.003) 1.197 1.291 ( -2.415 2.810 0.969) 3.830 1.319 ( -0.798 1.032 0.783) 1.521 1.335 ( 1.415 1.241 -0.047) 1.882 1.357 ( -0.715 -0.023 -0.584) 0.924 1.397 ( 1.205 4.185 -1.327) 4.553 1.406 ( -0.428 1.476 1.986) 2.511 1.452 ( 0.448 -0.495 -0.246) 0.712 1.464 ( 1.587 -0.193 -0.529) 1.684 1.469 ( -1.254 -0.659 -0.515) 1.507 1.498 ( 0.451 -1.413 -1.402) 2.041 1.513 ( -1.860 -2.020 2.505) 3.716 1.530 ( 1.101 -2.662 0.139) 2.884 1.576 ( 2.473 -1.587 -4.323) 5.227 1.598 ( 1.697 -3.028 -2.242) 4.132 1.641 ( 1.150 1.874 1.513) 2.669 1.665 ( 1.072 0.201 -0.120) 1.098 1.687 ( 0.781 -1.423 3.438) 3.802 1.695 ( 0.078 -2.607 -0.742) 2.711 1.772 ( -1.573 0.187 -0.122) 1.588 1.805 ( -0.767 -1.307 -0.929) 1.778 1.815 ( 1.014 -2.827 -0.132) 3.007 1.830 ( 1.103 -2.073 0.270) 2.364 1.868 ( 0.871 0.974 0.101) 1.310 1.896 ( 1.588 -1.522 -0.285) 2.218 1.911 ( 1.059 0.311 1.127) 1.577 1.932 ( 0.073 -0.218 0.514) 0.563 1.981 ( -1.987 2.450 2.231) 3.864 2.039 ( -1.339 -0.099 -0.718) 1.523 2.043 ( -1.513 -0.713 -0.567) 1.766 2.088 ( -1.624 -0.665 0.678) 1.881 2.126 ( -2.813 -1.364 -0.624) 3.187 2.140 ( -1.627 -1.767 -0.095) 2.404 2.250 ( 1.014 1.430 0.878) 1.961 2.268 ( 0.834 -0.373 -0.575) 1.079 2.323 ( 2.385 1.363 -0.939) 2.904 2.345 ( 2.193 -0.313 0.543) 2.281 2.406 ( 1.051 0.966 -0.613) 1.553 2.423 ( 1.496 -0.168 -0.209) 1.520 2.510 ( -0.491 4.222 1.491) 4.504 2.537 ( -1.236 5.595 -1.443) 5.909 2.603 ( -1.547 -3.515 0.941) 3.954 2.642 ( -0.621 -3.696 -0.935) 3.863 2.732 ( -0.236 1.575 0.463) 1.658 2.761 ( -0.913 0.592 -0.343) 1.141 2.780 ( -0.060 -0.247 0.843) 0.880 2.798 ( -0.756 -0.504 -0.360) 0.978 3.022 ( -0.215 0.465 -0.041) 0.514 3.029 ( -0.187 -0.116 0.069) 0.231 3.044 ( -0.473 0.879 0.082) 1.002 3.062 ( -0.551 -0.783 -0.204) 0.979 3.094 ( -0.361 1.892 -0.323) 1.953 3.134 ( 0.144 -0.788 -0.332) 0.867 3.137 ( -0.250 -0.701 0.273) 0.793 3.155 ( -0.361 -1.368 0.089) 1.418 3.292 ( -0.464 0.948 0.126) 1.063 3.306 ( -0.295 -0.069 0.193) 0.360 3.312 ( -0.554 0.499 -0.449) 0.870 3.320 ( -0.773 -0.151 -0.438) 0.901 3.536 ( 0.251 1.535 0.509) 1.637 3.545 ( 0.046 0.989 0.660) 1.190 3.600 ( -0.601 3.371 -0.517) 3.463 3.633 ( -0.493 1.153 -0.312) 1.292 3.707 ( -0.159 -0.556 -0.218) 0.618 3.719 ( 0.361 0.575 0.748) 1.010 3.737 ( -0.226 -2.183 -0.458) 2.242 3.756 ( 0.274 -2.231 0.116) 2.251 5.265 ( -2.045 4.184 0.492) 4.683 5.295 ( -2.125 5.991 -0.621) 6.387 5.333 ( -2.020 -2.499 0.514) 3.254 5.410 ( -2.261 -4.443 -0.197) 4.989 5.699 ( -0.367 0.106 -0.242) 0.452 5.713 ( -0.274 -1.083 0.309) 1.159 5.751 ( 0.120 -0.032 -0.125) 0.176 5.761 ( 0.098 -0.784 0.130) 0.800 6.497 ( -0.473 0.948 -0.127) 1.067 6.508 ( -0.402 0.020 0.043) 0.405 6.523 ( -0.513 1.644 0.055) 1.723 6.553 ( -1.191 -0.990 -0.022) 1.549 7.292 ( 1.333 7.298 0.458) 7.433 7.308 ( 1.158 7.696 -0.539) 7.801 7.446 ( 1.589 -6.888 0.521) 7.088 7.470 ( 1.441 -7.396 -0.608) 7.559 7.925 ( -1.037 1.129 0.336) 1.569 7.946 ( -1.482 -0.557 -0.530) 1.670 7.953 ( -0.482 -0.698 0.956) 1.278 7.955 ( -1.499 -0.763 -0.402) 1.729 8.387 ( 0.297 2.021 0.049) 2.043 8.388 ( 0.724 2.340 -0.038) 2.449 8.421 ( 0.545 -1.335 -0.212) 1.457 8.446 ( 0.483 -2.633 0.127) 2.680 9.136 ( 0.306 0.881 0.085) 0.936 9.146 ( -0.107 -0.236 -0.021) 0.260 9.210 ( -1.409 1.321 -0.033) 1.932 9.237 ( -1.787 -1.024 -0.155) 2.066 ======================= Grid point 17 (12/33) ======================= q-point: ( 0.43 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 1.906 4.936 -0.054) 5.291 0.492 ( 2.666 -2.251 -1.460) 3.782 0.514 ( -0.605 1.824 0.525) 1.992 0.562 ( -1.534 -1.616 -0.012) 2.228 0.623 ( -0.026 1.964 -1.271) 2.339 0.648 ( -0.361 -2.119 -0.815) 2.299 0.689 ( -1.555 -3.882 -0.817) 4.261 0.719 ( -0.216 -4.908 -1.388) 5.105 0.789 ( 2.760 2.190 1.210) 3.725 0.823 ( 1.327 -1.608 0.822) 2.241 0.860 ( 1.912 0.111 0.888) 2.111 0.880 ( 1.411 -1.814 2.009) 3.052 0.909 ( -1.627 1.660 0.994) 2.528 0.921 ( 0.874 -0.712 -0.257) 1.157 0.950 ( -0.317 -0.470 0.877) 1.044 0.961 ( -1.514 -2.531 0.984) 3.110 0.980 ( 0.264 3.723 0.185) 3.737 1.018 ( -1.147 4.335 -2.141) 4.969 1.076 ( -0.672 -3.364 2.450) 4.216 1.114 ( -1.959 -3.242 -4.467) 5.857 1.136 ( -1.209 1.620 0.248) 2.036 1.162 ( -0.590 -1.239 0.193) 1.386 1.213 ( 0.239 0.709 -0.797) 1.093 1.231 ( -0.561 -0.071 1.148) 1.280 1.245 ( 1.887 -0.927 0.632) 2.195 1.273 ( 0.714 0.965 -0.171) 1.212 1.293 ( -0.537 0.018 0.769) 0.938 1.305 ( -0.620 2.846 0.084) 2.914 1.332 ( -0.385 0.934 -0.096) 1.015 1.367 ( 1.012 1.702 0.274) 1.999 1.392 ( -0.967 1.427 -0.276) 1.746 1.417 ( 0.534 1.922 0.953) 2.210 1.434 ( -1.370 0.132 -0.374) 1.426 1.456 ( 1.231 0.385 -2.993) 3.259 1.469 ( -0.354 -1.475 -0.621) 1.639 1.486 ( -2.257 -0.754 2.194) 3.237 1.524 ( 1.741 -2.744 1.195) 3.462 1.543 ( 0.750 -4.049 0.466) 4.144 1.600 ( 0.945 -1.022 -2.000) 2.436 1.622 ( 0.982 -2.307 -1.429) 2.886 1.653 ( -0.882 0.300 -0.771) 1.209 1.677 ( -0.791 -1.469 -0.382) 1.712 1.697 ( 1.360 0.316 0.120) 1.402 1.723 ( 1.068 -1.566 1.838) 2.640 1.759 ( 0.166 1.103 -0.314) 1.159 1.789 ( 1.219 1.285 -1.050) 2.059 1.823 ( -0.962 -0.671 1.764) 2.118 1.872 ( -0.017 2.231 -1.354) 2.610 1.881 ( 2.384 -2.527 0.498) 3.510 1.914 ( 0.099 -1.833 -1.239) 2.215 1.932 ( -0.946 2.713 2.735) 3.967 1.943 ( 1.141 -0.077 0.904) 1.458 1.954 ( 0.175 0.926 0.320) 0.995 2.005 ( -1.235 0.555 -1.381) 1.934 2.015 ( -1.458 -1.848 0.208) 2.363 2.056 ( -1.711 -3.852 0.651) 4.265 2.082 ( -0.896 0.465 -0.515) 1.133 2.118 ( -0.534 -2.506 -0.386) 2.591 2.259 ( -0.025 0.951 -0.087) 0.956 2.276 ( 0.273 0.204 0.201) 0.395 2.365 ( 1.860 1.014 -0.814) 2.269 2.379 ( 0.941 -0.027 0.370) 1.011 2.426 ( 0.898 1.302 -0.094) 1.584 2.450 ( 0.930 -0.453 0.061) 1.037 2.496 ( -0.987 3.801 0.341) 3.942 2.520 ( -0.351 5.556 -0.272) 5.573 2.580 ( -0.871 -3.369 0.198) 3.486 2.635 ( -0.029 -4.426 -0.253) 4.434 2.720 ( -0.879 2.521 0.266) 2.683 2.749 ( -0.012 1.579 0.300) 1.607 2.774 ( -0.826 -1.501 -0.728) 1.861 2.787 ( -0.046 -1.231 0.531) 1.342 3.019 ( -0.071 0.728 -0.032) 0.732 3.028 ( 0.058 0.288 0.451) 0.538 3.036 ( -0.416 0.506 -0.301) 0.721 3.052 ( -0.259 -0.954 -0.280) 1.028 3.092 ( 0.011 2.190 0.122) 2.194 3.131 ( -0.142 0.424 -0.152) 0.472 3.138 ( 0.081 -1.874 0.164) 1.883 3.146 ( -0.344 -1.386 -0.140) 1.435 3.284 ( -0.247 1.028 -0.021) 1.058 3.303 ( -0.048 -0.184 0.284) 0.341 3.306 ( -0.143 0.185 -0.209) 0.314 3.309 ( -0.250 0.042 -0.139) 0.290 3.542 ( 0.247 1.675 -0.002) 1.693 3.547 ( -0.042 1.490 0.336) 1.528 3.590 ( -0.263 3.794 -0.135) 3.806 3.623 ( -0.329 1.462 -0.130) 1.505 3.705 ( -0.029 -1.032 -0.131) 1.040 3.726 ( -0.061 -1.717 0.845) 1.914 3.734 ( 0.192 -0.799 -0.753) 1.115 3.760 ( 0.088 -2.136 0.052) 2.139 5.235 ( -0.989 3.800 0.087) 3.928 5.269 ( -0.601 5.963 -0.080) 5.994 5.305 ( -0.894 -2.784 0.124) 2.927 5.378 ( -0.866 -4.091 -0.064) 4.182 5.693 ( -0.115 0.236 -0.120) 0.289 5.710 ( -0.090 -1.259 0.143) 1.270 5.752 ( 0.016 0.268 -0.050) 0.274 5.763 ( 0.010 -0.635 0.061) 0.638 6.491 ( -0.160 0.850 -0.072) 0.868 6.502 ( -0.171 -0.228 0.033) 0.287 6.518 ( -0.083 1.104 0.011) 1.108 6.536 ( -0.560 -0.475 0.005) 0.735 7.313 ( 0.543 7.492 0.192) 7.514 7.323 ( 0.507 7.829 -0.204) 7.848 7.469 ( 0.634 -7.117 0.224) 7.148 7.488 ( 0.579 -7.549 -0.247) 7.575 7.904 ( -0.668 0.899 -0.383) 1.183 7.924 ( -0.563 -0.999 -0.265) 1.177 7.937 ( -0.486 0.298 0.318) 0.653 7.949 ( -0.237 -0.830 0.414) 0.957 8.390 ( 0.092 2.048 -0.084) 2.052 8.401 ( 0.419 2.543 0.090) 2.579 8.428 ( 0.213 -1.445 -0.083) 1.463 8.450 ( 0.063 -1.944 0.048) 1.946 9.147 ( 0.402 0.516 -0.011) 0.654 9.151 ( 0.661 0.136 0.077) 0.679 9.189 ( -0.474 0.270 -0.039) 0.547 9.202 ( -1.620 -0.748 -0.059) 1.785 ======================= Grid point 35 (13/33) ======================= 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.165 ( 5.532 0.000 8.408) 10.065 0.170 ( -7.598 0.000 8.433) 11.350 0.362 ( -1.962 0.000 -6.060) 6.369 0.366 ( 1.582 0.000 -4.284) 4.566 0.446 ( -2.794 0.000 21.599) 21.779 0.675 ( -0.628 0.000 0.159) 0.648 0.686 ( 3.585 0.000 0.465) 3.615 0.743 ( 0.186 0.000 -1.749) 1.759 0.806 ( -2.915 0.000 0.498) 2.957 0.834 ( 0.659 0.000 -1.121) 1.300 0.854 ( 4.386 0.000 -0.884) 4.474 0.860 ( -0.542 0.000 -4.324) 4.358 0.896 ( -2.460 0.000 -0.028) 2.460 0.917 ( 1.915 0.000 -5.690) 6.004 1.031 ( -3.534 0.000 1.492) 3.836 1.067 ( 1.333 0.000 -1.911) 2.330 1.072 ( 2.568 0.000 -0.357) 2.593 1.097 ( 1.275 0.000 -2.215) 2.555 1.102 ( -1.900 0.000 4.590) 4.968 1.124 ( 2.092 0.000 -0.574) 2.170 1.137 ( -2.199 0.000 -1.062) 2.442 1.172 ( 0.168 0.000 1.382) 1.392 1.195 ( 1.502 0.000 -4.762) 4.993 1.204 ( 2.137 0.000 -2.532) 3.314 1.226 ( -0.262 0.000 1.301) 1.327 1.259 ( -1.937 0.000 -1.560) 2.487 1.283 ( -0.707 0.000 -0.446) 0.835 1.309 ( 0.708 0.000 -0.985) 1.213 1.327 ( -1.851 0.000 2.955) 3.487 1.368 ( -1.229 0.000 2.649) 2.921 1.369 ( 1.105 0.000 -0.385) 1.170 1.391 ( 2.156 0.000 -0.442) 2.201 1.412 ( -0.307 0.000 1.564) 1.594 1.460 ( 2.471 0.000 -3.107) 3.970 1.489 ( -1.513 0.000 2.651) 3.052 1.494 ( -1.785 0.000 2.869) 3.379 1.520 ( -1.386 0.000 -0.668) 1.539 1.566 ( 3.037 0.000 -4.200) 5.183 1.616 ( 2.107 0.000 0.763) 2.241 1.629 ( -3.546 0.000 -0.685) 3.611 1.679 ( -2.247 0.000 2.994) 3.743 1.699 ( 2.660 0.000 0.101) 2.662 1.778 ( 2.060 0.000 3.125) 3.743 1.814 ( -0.242 0.000 4.713) 4.719 1.820 ( -4.535 0.000 -1.627) 4.818 1.829 ( 2.876 0.000 0.472) 2.915 1.849 ( -1.214 0.000 2.934) 3.175 1.866 ( -0.138 0.000 -1.570) 1.576 1.869 ( -0.443 0.000 -0.257) 0.512 1.948 ( -1.037 0.000 -0.713) 1.259 1.953 ( -0.080 0.000 0.175) 0.192 1.983 ( 0.759 0.000 -3.357) 3.442 2.055 ( 0.764 0.000 -0.821) 1.122 2.069 ( 0.670 0.000 -3.604) 3.665 2.093 ( -1.387 0.000 0.753) 1.579 2.103 ( 0.644 0.000 -0.521) 0.828 2.159 ( -0.765 0.000 0.585) 0.963 2.166 ( 0.796 0.000 -0.173) 0.814 2.197 ( -1.203 0.000 0.975) 1.548 2.223 ( 0.959 0.000 -1.897) 2.126 2.271 ( -0.567 0.000 0.683) 0.888 2.281 ( 1.145 0.000 -0.319) 1.188 2.338 ( 0.848 0.000 0.812) 1.174 2.351 ( -2.267 0.000 -0.688) 2.369 2.433 ( -0.609 0.000 2.186) 2.269 2.462 ( 0.125 0.000 -0.791) 0.801 2.680 ( 1.572 0.000 0.709) 1.725 2.689 ( -0.678 0.000 -0.302) 0.742 2.738 ( -0.469 0.000 0.619) 0.777 2.754 ( 0.348 0.000 -0.958) 1.019 2.800 ( 0.253 0.000 1.224) 1.250 2.825 ( -0.694 0.000 -1.346) 1.514 3.017 ( 0.061 0.000 1.135) 1.137 3.034 ( 0.055 0.000 -0.312) 0.317 3.052 ( 0.236 0.000 0.531) 0.582 3.072 ( -0.521 0.000 -1.136) 1.249 3.098 ( -3.547 0.000 0.525) 3.586 3.108 ( 1.413 0.000 -0.516) 1.504 3.231 ( 0.337 0.000 0.461) 0.571 3.242 ( -0.728 0.000 -0.714) 1.019 3.264 ( -0.399 0.000 0.703) 0.808 3.275 ( 0.439 0.000 -0.554) 0.707 3.289 ( 0.166 0.000 0.735) 0.754 3.303 ( -0.763 0.000 -0.725) 1.052 3.435 ( 0.239 0.000 0.887) 0.919 3.458 ( -0.355 0.000 -1.733) 1.769 3.553 ( -0.237 0.000 1.544) 1.562 3.570 ( -0.293 0.000 -0.508) 0.587 3.708 ( 0.949 0.000 1.257) 1.575 3.733 ( 0.016 0.000 -1.356) 1.356 3.792 ( 0.041 0.000 0.319) 0.321 3.797 ( -0.051 0.000 -0.216) 0.222 5.104 ( -0.232 0.000 0.175) 0.290 5.108 ( 0.222 0.000 -0.180) 0.286 5.553 ( -0.091 0.000 0.416) 0.426 5.561 ( 0.479 0.000 -0.387) 0.616 5.755 ( 0.255 0.000 0.609) 0.660 5.769 ( -0.370 0.000 -0.821) 0.900 5.875 ( 1.199 0.000 0.655) 1.366 5.885 ( -1.695 0.000 -0.461) 1.756 6.461 ( -0.019 0.000 0.044) 0.048 6.462 ( -0.006 0.000 -0.068) 0.069 6.484 ( -2.986 0.000 0.180) 2.992 6.488 ( 1.014 0.000 -0.154) 1.026 7.078 ( 0.185 0.000 0.302) 0.354 7.084 ( -0.182 0.000 -0.309) 0.359 7.557 ( -0.065 0.000 0.464) 0.468 7.565 ( 0.047 0.000 -0.454) 0.456 7.984 ( 0.536 0.000 0.965) 1.104 8.006 ( -0.838 0.000 -1.349) 1.588 8.078 ( 0.870 0.000 1.080) 1.387 8.094 ( -0.487 0.000 -0.681) 0.837 8.393 ( 8.876 0.000 0.201) 8.878 8.398 ( -4.182 0.000 -0.318) 4.194 8.414 ( 1.440 0.000 0.281) 1.468 8.418 ( -0.804 0.000 -0.167) 0.821 9.075 ( -0.755 0.000 0.546) 0.932 9.088 ( 2.813 0.000 -0.796) 2.924 9.195 ( 0.458 0.000 1.330) 1.406 9.218 ( -0.300 0.000 -1.085) 1.126 ======================= Grid point 36 (14/33) ======================= q-point: ( 0.14 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.207 ( 6.385 0.000 5.646) 8.523 0.351 ( 4.949 0.000 8.166) 9.548 0.375 ( 4.408 0.000 -4.399) 6.227 0.445 ( 7.424 0.000 -0.640) 7.451 0.533 ( 5.842 0.000 6.676) 8.871 0.628 ( 0.152 0.000 -0.409) 0.437 0.742 ( -2.187 0.000 3.902) 4.473 0.765 ( 3.385 0.000 3.268) 4.705 0.773 ( 0.086 0.000 -3.386) 3.387 0.804 ( -5.802 0.000 0.297) 5.810 0.837 ( -0.826 0.000 2.481) 2.615 0.861 ( 3.214 0.000 -8.799) 9.367 0.920 ( 1.809 0.000 -0.041) 1.809 0.925 ( 1.196 0.000 -3.994) 4.169 0.982 ( -1.358 0.000 -0.990) 1.680 1.053 ( -4.213 0.000 0.638) 4.261 1.065 ( 0.545 0.000 -4.631) 4.663 1.085 ( -1.780 0.000 4.180) 4.543 1.122 ( 0.271 0.000 -0.683) 0.735 1.125 ( 2.309 0.000 -2.246) 3.221 1.161 ( -0.444 0.000 0.491) 0.662 1.161 ( 1.390 0.000 0.272) 1.417 1.191 ( -4.403 0.000 2.873) 5.257 1.199 ( 0.695 0.000 -3.124) 3.201 1.226 ( 1.813 0.000 -2.935) 3.450 1.240 ( -0.681 0.000 2.645) 2.731 1.275 ( -0.614 0.000 -1.069) 1.233 1.288 ( 0.022 0.000 -0.118) 0.120 1.335 ( -0.301 0.000 -0.595) 0.667 1.352 ( -0.574 0.000 -3.371) 3.419 1.363 ( -2.068 0.000 1.086) 2.335 1.386 ( 0.475 0.000 2.030) 2.085 1.456 ( -0.522 0.000 1.215) 1.323 1.460 ( 1.210 0.000 -2.497) 2.775 1.474 ( -1.853 0.000 4.376) 4.752 1.479 ( 0.229 0.000 -0.748) 0.782 1.531 ( 0.985 0.000 0.255) 1.018 1.543 ( -2.353 0.000 -1.038) 2.572 1.617 ( -0.819 0.000 -0.141) 0.831 1.621 ( 3.134 0.000 -2.864) 4.246 1.692 ( 1.969 0.000 0.937) 2.180 1.717 ( 0.100 0.000 0.223) 0.245 1.782 ( -0.696 0.000 -2.010) 2.127 1.801 ( -1.069 0.000 4.116) 4.252 1.835 ( 0.160 0.000 1.549) 1.557 1.844 ( -2.172 0.000 -2.032) 2.975 1.868 ( 0.374 0.000 7.020) 7.030 1.885 ( 1.853 0.000 1.244) 2.232 1.898 ( 0.587 0.000 -0.560) 0.811 1.931 ( -2.214 0.000 0.461) 2.261 1.938 ( 3.298 0.000 -2.246) 3.990 1.975 ( -0.080 0.000 -4.557) 4.558 2.066 ( -0.142 0.000 -1.404) 1.411 2.068 ( 0.308 0.000 -0.785) 0.843 2.076 ( -1.055 0.000 0.729) 1.283 2.121 ( 0.524 0.000 0.413) 0.667 2.144 ( -0.238 0.000 -0.131) 0.272 2.169 ( -0.458 0.000 0.012) 0.458 2.180 ( 0.033 0.000 -0.500) 0.501 2.217 ( -0.650 0.000 -0.889) 1.101 2.260 ( -0.273 0.000 0.963) 1.001 2.301 ( 1.039 0.000 -0.375) 1.105 2.332 ( 0.252 0.000 -0.524) 0.581 2.367 ( 1.585 0.000 1.683) 2.311 2.442 ( 0.362 0.000 1.604) 1.645 2.470 ( 1.072 0.000 -0.647) 1.252 2.667 ( -1.058 0.000 -0.892) 1.384 2.701 ( 0.474 0.000 -0.055) 0.477 2.727 ( -1.157 0.000 1.062) 1.570 2.758 ( 0.429 0.000 -0.903) 1.000 2.793 ( -1.594 0.000 0.654) 1.723 2.801 ( -0.791 0.000 1.257) 1.485 3.019 ( -0.360 0.000 1.015) 1.076 3.028 ( -0.288 0.000 -0.934) 0.978 3.052 ( -1.606 0.000 1.836) 2.439 3.055 ( -0.581 0.000 -0.949) 1.113 3.059 ( -0.221 0.000 0.980) 1.005 3.122 ( -0.146 0.000 0.463) 0.486 3.215 ( -1.066 0.000 0.219) 1.088 3.223 ( -1.021 0.000 0.149) 1.032 3.266 ( 0.250 0.000 0.575) 0.626 3.281 ( 0.303 0.000 -0.666) 0.731 3.288 ( -0.556 0.000 -0.238) 0.604 3.291 ( -0.326 0.000 0.831) 0.893 3.442 ( -0.186 0.000 1.025) 1.041 3.455 ( 0.556 0.000 -1.820) 1.903 3.549 ( -0.783 0.000 2.392) 2.517 3.555 ( -0.883 0.000 -0.875) 1.243 3.730 ( 1.041 0.000 0.162) 1.054 3.732 ( 0.528 0.000 -1.316) 1.418 3.797 ( 0.116 0.000 -0.346) 0.365 3.799 ( 0.556 0.000 0.326) 0.645 5.105 ( 0.198 0.000 0.139) 0.241 5.114 ( 0.348 0.000 -0.208) 0.405 5.518 ( -4.152 0.000 2.530) 4.863 5.525 ( -2.815 0.000 -1.162) 3.045 5.759 ( -0.302 0.000 -0.662) 0.727 5.759 ( -1.831 0.000 2.154) 2.827 5.773 ( -3.528 0.000 2.124) 4.118 5.838 ( -3.696 0.000 -1.734) 4.083 6.462 ( 0.114 0.000 0.041) 0.122 6.467 ( 0.311 0.000 0.054) 0.315 6.489 ( 1.273 0.000 -1.003) 1.621 6.521 ( 1.332 0.000 1.506) 2.011 7.090 ( 0.909 0.000 -0.331) 0.967 7.091 ( 0.898 0.000 0.426) 0.994 7.584 ( 2.391 0.000 1.482) 2.813 7.595 ( 2.403 0.000 -1.704) 2.946 7.982 ( -0.965 0.000 -0.803) 1.256 7.995 ( -0.273 0.000 1.356) 1.383 8.022 ( -4.099 0.000 1.705) 4.439 8.026 ( -5.686 0.000 -2.789) 6.334 8.325 ( -1.021 0.000 -0.536) 1.153 8.378 ( -2.116 0.000 -0.910) 2.303 8.444 ( 1.116 0.000 -0.475) 1.213 8.470 ( 0.572 0.000 -0.180) 0.599 9.083 ( 1.448 0.000 0.479) 1.525 9.121 ( 0.893 0.000 -2.155) 2.333 9.208 ( -0.230 0.000 -1.191) 1.213 9.216 ( 0.644 0.000 0.764) 0.999 ======================= Grid point 37 (15/33) ======================= q-point: ( 0.29 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 2.739 0.000 5.803) 6.418 0.406 ( 0.166 0.000 1.298) 1.308 0.485 ( 6.791 0.000 0.862) 6.845 0.592 ( 6.394 0.000 1.249) 6.515 0.652 ( 3.198 0.000 -0.931) 3.331 0.671 ( 3.250 0.000 -1.668) 3.653 0.715 ( -2.120 0.000 0.745) 2.247 0.742 ( 0.152 0.000 1.355) 1.364 0.757 ( 0.757 0.000 -1.143) 1.371 0.802 ( -0.127 0.000 -0.047) 0.135 0.882 ( 2.034 0.000 -3.112) 3.718 0.883 ( 2.197 0.000 6.675) 7.027 0.932 ( -1.461 0.000 2.542) 2.932 0.956 ( 1.343 0.000 -2.444) 2.788 0.959 ( 3.225 0.000 -4.795) 5.779 0.996 ( -2.635 0.000 4.868) 5.535 1.029 ( -2.234 0.000 -5.791) 6.207 1.077 ( -0.606 0.000 0.413) 0.733 1.115 ( -2.814 0.000 0.137) 2.818 1.119 ( 0.955 0.000 -0.902) 1.314 1.170 ( 2.748 0.000 1.140) 2.975 1.174 ( 1.767 0.000 -0.266) 1.787 1.175 ( -0.291 0.000 1.101) 1.138 1.185 ( -0.755 0.000 -4.241) 4.308 1.234 ( -0.616 0.000 2.791) 2.858 1.244 ( -0.897 0.000 -0.362) 0.967 1.259 ( 0.863 0.000 0.682) 1.100 1.279 ( -1.361 0.000 -2.811) 3.123 1.305 ( -2.276 0.000 -0.775) 2.404 1.321 ( -0.109 0.000 -1.665) 1.669 1.371 ( 2.637 0.000 -3.247) 4.183 1.394 ( -1.236 0.000 0.866) 1.509 1.429 ( -2.625 0.000 3.500) 4.375 1.437 ( -1.452 0.000 -0.531) 1.546 1.467 ( 0.171 0.000 -1.227) 1.239 1.491 ( -0.031 0.000 2.150) 2.151 1.547 ( 2.122 0.000 2.861) 3.562 1.568 ( 3.185 0.000 -1.134) 3.381 1.604 ( -0.747 0.000 -1.546) 1.717 1.665 ( 1.643 0.000 -1.138) 1.999 1.717 ( -0.909 0.000 -3.150) 3.279 1.727 ( 1.084 0.000 1.308) 1.699 1.730 ( -3.232 0.000 -1.865) 3.731 1.783 ( -2.029 0.000 -0.239) 2.043 1.790 ( -1.686 0.000 4.259) 4.581 1.826 ( -1.726 0.000 -0.494) 1.795 1.871 ( -2.724 0.000 0.093) 2.725 1.889 ( -0.743 0.000 -0.731) 1.042 1.908 ( 0.449 0.000 1.799) 1.854 1.930 ( 1.229 0.000 7.946) 8.041 1.954 ( -0.084 0.000 -2.817) 2.818 1.977 ( 0.557 0.000 -1.407) 1.514 2.030 ( -3.070 0.000 1.255) 3.317 2.051 ( -0.985 0.000 -0.524) 1.116 2.074 ( 0.438 0.000 -2.942) 2.975 2.124 ( 0.254 0.000 0.308) 0.399 2.155 ( 0.758 0.000 0.792) 1.096 2.171 ( 0.601 0.000 0.265) 0.657 2.189 ( 1.641 0.000 -4.418) 4.713 2.198 ( -1.158 0.000 0.010) 1.158 2.267 ( 0.487 0.000 1.432) 1.513 2.325 ( 1.760 0.000 0.223) 1.774 2.355 ( 1.760 0.000 0.630) 1.869 2.403 ( 0.861 0.000 1.390) 1.635 2.449 ( 0.164 0.000 0.167) 0.234 2.491 ( 1.237 0.000 -0.665) 1.404 2.654 ( 0.074 0.000 -0.607) 0.611 2.696 ( -0.869 0.000 -0.131) 0.879 2.704 ( -1.508 0.000 1.205) 1.930 2.751 ( -1.143 0.000 -0.887) 1.447 2.782 ( -0.017 0.000 0.622) 0.622 2.790 ( -0.454 0.000 0.599) 0.751 3.012 ( -0.762 0.000 0.516) 0.921 3.016 ( -0.596 0.000 -0.722) 0.936 3.035 ( -0.648 0.000 0.138) 0.662 3.044 ( -0.231 0.000 -0.706) 0.743 3.058 ( -0.383 0.000 1.340) 1.393 3.107 ( -1.287 0.000 -0.038) 1.287 3.205 ( -0.330 0.000 0.134) 0.356 3.207 ( -0.582 0.000 -0.166) 0.605 3.272 ( 0.130 0.000 0.331) 0.355 3.276 ( -0.146 0.000 -0.571) 0.589 3.286 ( -0.365 0.000 0.547) 0.658 3.287 ( 0.226 0.000 -0.207) 0.306 3.435 ( -0.635 0.000 0.298) 0.701 3.456 ( 0.262 0.000 -1.810) 1.829 3.538 ( -0.446 0.000 -0.478) 0.654 3.543 ( -0.913 0.000 2.376) 2.545 3.741 ( 0.727 0.000 -0.701) 1.010 3.752 ( 1.201 0.000 -0.176) 1.214 3.796 ( 0.015 0.000 -0.259) 0.259 3.813 ( 0.630 0.000 0.469) 0.785 5.109 ( -0.008 0.000 0.300) 0.300 5.114 ( -0.089 0.000 -0.742) 0.747 5.450 ( -4.044 0.000 3.309) 5.225 5.458 ( -2.523 0.000 -2.909) 3.850 5.717 ( -1.504 0.000 1.690) 2.263 5.754 ( 0.078 0.000 -0.249) 0.261 5.768 ( -0.121 0.000 0.476) 0.491 5.775 ( -1.680 0.000 -2.212) 2.778 6.466 ( 0.199 0.000 0.039) 0.202 6.473 ( 0.268 0.000 0.041) 0.271 6.501 ( 0.505 0.000 -0.635) 0.812 6.533 ( -0.371 0.000 0.809) 0.890 7.108 ( 1.035 0.000 -0.326) 1.085 7.111 ( 0.876 0.000 0.362) 0.948 7.632 ( 2.128 0.000 -1.337) 2.513 7.638 ( 1.834 0.000 2.194) 2.860 7.919 ( -3.038 0.000 -3.415) 4.570 7.956 ( -2.927 0.000 1.132) 3.138 7.967 ( -0.476 0.000 0.034) 0.477 7.994 ( -0.840 0.000 0.670) 1.075 8.327 ( 0.313 0.000 0.658) 0.728 8.343 ( -1.053 0.000 -0.725) 1.278 8.457 ( 0.531 0.000 -0.441) 0.691 8.469 ( -0.303 0.000 0.231) 0.381 9.121 ( 1.838 0.000 1.031) 2.107 9.126 ( 0.507 0.000 -0.965) 1.090 9.197 ( -0.504 0.000 -0.965) 1.089 9.221 ( -0.251 0.000 0.406) 0.477 ======================= Grid point 38 (16/33) ======================= q-point: ( 0.43 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -0.640 0.000 4.366) 4.412 0.409 ( 1.470 0.000 -2.897) 3.249 0.576 ( 2.374 0.000 0.517) 2.430 0.610 ( -1.085 0.000 0.253) 1.114 0.707 ( 0.113 0.000 -0.270) 0.292 0.710 ( 0.059 0.000 -0.983) 0.985 0.745 ( 1.852 0.000 1.722) 2.529 0.763 ( 4.621 0.000 4.288) 6.304 0.798 ( 0.487 0.000 -0.803) 0.939 0.821 ( 3.694 0.000 0.109) 3.696 0.867 ( -3.622 0.000 1.411) 3.887 0.908 ( -1.312 0.000 1.654) 2.111 0.911 ( 0.417 0.000 -3.636) 3.660 0.932 ( -3.313 0.000 3.645) 4.926 0.933 ( -1.439 0.000 -0.476) 1.516 0.989 ( 0.218 0.000 -4.417) 4.422 1.066 ( 0.349 0.000 -1.408) 1.450 1.072 ( -1.249 0.000 -0.988) 1.592 1.087 ( 5.822 0.000 1.923) 6.132 1.147 ( -1.038 0.000 -3.155) 3.321 1.170 ( -0.266 0.000 3.488) 3.498 1.179 ( -1.755 0.000 0.672) 1.880 1.188 ( 2.677 0.000 -2.016) 3.351 1.225 ( 1.079 0.000 0.128) 1.087 1.229 ( -2.177 0.000 -1.094) 2.437 1.232 ( 0.246 0.000 -0.621) 0.668 1.254 ( 1.739 0.000 0.536) 1.820 1.270 ( -0.819 0.000 -0.640) 1.039 1.282 ( 2.804 0.000 -1.494) 3.177 1.320 ( 1.355 0.000 -1.815) 2.265 1.365 ( -1.783 0.000 2.207) 2.837 1.402 ( -2.253 0.000 3.196) 3.910 1.406 ( 1.659 0.000 -0.478) 1.726 1.433 ( 2.224 0.000 -3.585) 4.218 1.476 ( 1.318 0.000 0.079) 1.321 1.485 ( -0.965 0.000 -0.452) 1.066 1.550 ( -3.653 0.000 1.118) 3.821 1.589 ( -4.743 0.000 -3.403) 5.837 1.622 ( 1.312 0.000 3.827) 4.046 1.632 ( 3.093 0.000 -2.789) 4.165 1.666 ( 0.328 0.000 -1.813) 1.842 1.737 ( -1.268 0.000 -0.169) 1.279 1.743 ( 1.350 0.000 -0.995) 1.677 1.766 ( -2.504 0.000 -0.800) 2.629 1.775 ( 0.773 0.000 1.569) 1.749 1.777 ( -1.432 0.000 4.591) 4.809 1.829 ( -2.224 0.000 1.665) 2.779 1.866 ( -0.808 0.000 -2.171) 2.317 1.932 ( 1.401 0.000 0.877) 1.653 1.950 ( 0.289 0.000 -0.395) 0.490 1.961 ( -2.146 0.000 4.292) 4.799 1.970 ( -0.614 0.000 0.156) 0.633 2.004 ( 0.845 0.000 2.055) 2.222 2.028 ( -0.830 0.000 -0.697) 1.084 2.066 ( 0.190 0.000 -1.919) 1.929 2.135 ( 0.827 0.000 -1.840) 2.017 2.169 ( -0.206 0.000 1.513) 1.527 2.175 ( 0.002 0.000 -0.821) 0.821 2.179 ( -0.427 0.000 -0.169) 0.459 2.199 ( 0.947 0.000 -3.524) 3.649 2.302 ( 2.402 0.000 1.659) 2.920 2.367 ( 1.974 0.000 0.687) 2.090 2.380 ( 0.030 0.000 1.433) 1.433 2.385 ( -2.370 0.000 -0.531) 2.429 2.467 ( 1.162 0.000 0.664) 1.338 2.504 ( 0.381 0.000 -1.253) 1.310 2.662 ( 0.752 0.000 -0.300) 0.810 2.669 ( -1.845 0.000 1.617) 2.454 2.694 ( 0.325 0.000 -0.819) 0.881 2.718 ( -1.468 0.000 -0.782) 1.663 2.786 ( -0.025 0.000 0.539) 0.539 2.789 ( 0.112 0.000 0.054) 0.124 2.999 ( -0.587 0.000 0.219) 0.627 3.004 ( -0.270 0.000 -0.497) 0.565 3.026 ( -0.239 0.000 -0.093) 0.257 3.038 ( -0.088 0.000 -0.902) 0.906 3.060 ( 0.011 0.000 1.244) 1.244 3.085 ( -0.618 0.000 -0.490) 0.788 3.199 ( -0.214 0.000 0.061) 0.222 3.200 ( -0.158 0.000 0.009) 0.158 3.273 ( -0.108 0.000 0.107) 0.152 3.276 ( 0.185 0.000 -0.370) 0.414 3.284 ( -0.104 0.000 0.450) 0.462 3.289 ( 0.144 0.000 -0.296) 0.329 3.428 ( -0.184 0.000 0.294) 0.347 3.450 ( 0.031 0.000 -1.828) 1.829 3.535 ( -0.865 0.000 1.993) 2.173 3.536 ( 0.254 0.000 0.282) 0.379 3.750 ( 0.536 0.000 -0.506) 0.737 3.763 ( 0.046 0.000 -1.090) 1.091 3.803 ( 0.736 0.000 0.683) 1.004 3.820 ( -0.174 0.000 0.355) 0.395 5.106 ( -0.361 0.000 0.248) 0.438 5.110 ( 0.135 0.000 -0.769) 0.781 5.400 ( -2.431 0.000 2.608) 3.565 5.423 ( -0.003 0.000 -2.104) 2.104 5.710 ( -0.084 0.000 1.164) 1.167 5.748 ( -0.611 0.000 -1.664) 1.772 5.759 ( 0.427 0.000 -0.030) 0.428 5.765 ( -0.349 0.000 0.232) 0.419 6.470 ( 0.156 0.000 0.120) 0.197 6.476 ( 0.010 0.000 -0.185) 0.185 6.508 ( 0.424 0.000 0.094) 0.435 6.524 ( -0.582 0.000 -0.030) 0.583 7.123 ( 0.551 0.000 -0.226) 0.596 7.123 ( 0.222 0.000 0.187) 0.290 7.662 ( -0.015 0.000 1.217) 1.217 7.662 ( 1.369 0.000 -0.656) 1.518 7.886 ( 0.175 0.000 -1.028) 1.043 7.912 ( -1.891 0.000 -0.193) 1.901 7.964 ( 0.004 0.000 0.612) 0.612 7.980 ( -0.634 0.000 0.009) 0.634 8.331 ( -0.122 0.000 0.270) 0.296 8.331 ( -0.033 0.000 -0.256) 0.258 8.463 ( 0.262 0.000 -0.184) 0.320 8.464 ( -0.238 0.000 0.132) 0.272 9.134 ( 0.597 0.000 -0.096) 0.604 9.148 ( 0.305 0.000 0.117) 0.327 9.189 ( 0.226 0.000 0.098) 0.247 9.213 ( -0.594 0.000 -0.216) 0.632 ======================= Grid point 39 (17/33) ======================= q-point: (-0.43 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -0.723 0.000 2.925) 3.013 0.451 ( 4.210 0.000 -4.657) 6.278 0.599 ( -0.043 0.000 -1.441) 1.442 0.607 ( 1.141 0.000 0.610) 1.294 0.685 ( -4.962 0.000 4.816) 6.915 0.704 ( -1.370 0.000 0.415) 1.431 0.727 ( -4.984 0.000 1.240) 5.136 0.762 ( -1.800 0.000 0.728) 1.941 0.801 ( -2.129 0.000 0.195) 2.138 0.814 ( -1.652 0.000 1.571) 2.280 0.843 ( -1.712 0.000 -0.647) 1.830 0.903 ( 1.591 0.000 1.653) 2.294 0.910 ( 1.728 0.000 -1.507) 2.292 0.930 ( 1.520 0.000 3.222) 3.562 0.942 ( -1.511 0.000 0.170) 1.520 0.997 ( 1.905 0.000 -3.660) 4.126 1.063 ( 2.288 0.000 -3.112) 3.863 1.068 ( -1.046 0.000 3.940) 4.076 1.113 ( 0.067 0.000 -4.252) 4.252 1.127 ( -0.454 0.000 -3.177) 3.209 1.168 ( 0.484 0.000 3.473) 3.506 1.173 ( -1.810 0.000 1.807) 2.558 1.202 ( -3.227 0.000 -0.363) 3.248 1.216 ( 2.001 0.000 -0.050) 2.002 1.218 ( 0.334 0.000 0.570) 0.661 1.232 ( 1.014 0.000 0.231) 1.040 1.260 ( -0.278 0.000 -2.696) 2.710 1.277 ( 1.746 0.000 -2.980) 3.454 1.320 ( -0.129 0.000 -2.322) 2.325 1.338 ( -3.176 0.000 4.848) 5.796 1.339 ( 1.668 0.000 -2.026) 2.625 1.414 ( -2.587 0.000 -3.420) 4.289 1.418 ( 2.406 0.000 1.358) 2.763 1.444 ( 1.493 0.000 -1.134) 1.875 1.459 ( -0.821 0.000 0.090) 0.826 1.479 ( -0.335 0.000 -0.529) 0.626 1.538 ( 4.493 0.000 1.309) 4.679 1.576 ( -0.308 0.000 1.865) 1.891 1.600 ( 0.414 0.000 -1.904) 1.948 1.658 ( -0.803 0.000 -0.658) 1.038 1.680 ( -1.095 0.000 -2.570) 2.793 1.727 ( 3.610 0.000 0.811) 3.700 1.735 ( -1.889 0.000 0.264) 1.907 1.756 ( 0.773 0.000 -0.013) 0.773 1.783 ( -0.071 0.000 0.569) 0.573 1.803 ( -1.029 0.000 4.664) 4.777 1.810 ( 1.483 0.000 2.341) 2.771 1.851 ( 0.503 0.000 -2.649) 2.697 1.925 ( -2.079 0.000 2.313) 3.110 1.949 ( -0.476 0.000 -0.780) 0.914 1.960 ( 0.284 0.000 1.293) 1.324 1.970 ( 0.871 0.000 1.414) 1.660 2.021 ( 0.401 0.000 -0.915) 0.999 2.027 ( 0.895 0.000 0.557) 1.055 2.084 ( 1.618 0.000 1.060) 1.934 2.131 ( 0.214 0.000 -4.548) 4.553 2.160 ( -0.457 0.000 0.043) 0.459 2.174 ( 0.007 0.000 0.180) 0.180 2.179 ( -0.317 0.000 0.711) 0.779 2.197 ( 0.304 0.000 -2.507) 2.525 2.327 ( -2.642 0.000 -1.151) 2.882 2.355 ( 0.321 0.000 2.475) 2.495 2.368 ( 0.111 0.000 1.024) 1.030 2.394 ( 0.113 0.000 -0.141) 0.181 2.482 ( -0.037 0.000 1.139) 1.140 2.492 ( -0.884 0.000 -2.018) 2.203 2.648 ( -1.073 0.000 1.303) 1.687 2.668 ( -0.137 0.000 0.543) 0.560 2.708 ( 1.168 0.000 -1.312) 1.756 2.709 ( 1.314 0.000 -0.074) 1.316 2.784 ( -0.287 0.000 0.562) 0.631 2.791 ( -0.050 0.000 0.045) 0.067 2.995 ( 0.014 0.000 0.322) 0.322 3.003 ( 0.335 0.000 -0.203) 0.391 3.027 ( 0.342 0.000 0.040) 0.344 3.036 ( 0.310 0.000 -0.907) 0.958 3.069 ( 0.445 0.000 1.280) 1.355 3.080 ( 0.256 0.000 -0.855) 0.893 3.199 ( 0.208 0.000 0.075) 0.221 3.200 ( 0.084 0.000 0.011) 0.085 3.269 ( -0.280 0.000 0.148) 0.317 3.277 ( 0.056 0.000 -0.223) 0.230 3.284 ( -0.051 0.000 0.347) 0.351 3.291 ( 0.149 0.000 -0.345) 0.376 3.430 ( 0.101 0.000 0.568) 0.577 3.445 ( 0.254 0.000 -1.789) 1.807 3.528 ( -0.587 0.000 1.468) 1.580 3.548 ( 0.704 0.000 0.445) 0.833 3.752 ( -0.562 0.000 -0.820) 0.994 3.756 ( 0.140 0.000 -0.230) 0.269 3.810 ( -0.749 0.000 -0.120) 0.759 3.819 ( 0.367 0.000 0.562) 0.671 5.100 ( -0.316 0.000 0.193) 0.370 5.113 ( 0.355 0.000 -0.484) 0.600 5.382 ( -0.572 0.000 2.206) 2.279 5.437 ( 2.164 0.000 -1.418) 2.588 5.718 ( 0.228 0.000 1.487) 1.505 5.737 ( 0.275 0.000 -1.617) 1.640 5.759 ( -0.288 0.000 -0.058) 0.293 5.769 ( 0.583 0.000 -0.147) 0.601 6.472 ( -0.020 0.000 0.241) 0.242 6.473 ( -0.223 0.000 -0.229) 0.319 6.513 ( -0.457 0.000 -0.452) 0.643 6.520 ( 0.721 0.000 0.436) 0.843 7.120 ( -0.606 0.000 0.104) 0.615 7.126 ( -0.203 0.000 -0.111) 0.231 7.650 ( -1.512 0.000 0.614) 1.632 7.677 ( 0.378 0.000 -0.247) 0.451 7.884 ( -0.784 0.000 -0.947) 1.229 7.908 ( 2.256 0.000 0.082) 2.257 7.973 ( -0.056 0.000 -0.391) 0.395 7.973 ( 0.753 0.000 0.807) 1.103 8.328 ( -0.203 0.000 0.138) 0.245 8.335 ( 0.432 0.000 -0.161) 0.461 8.461 ( -0.277 0.000 0.029) 0.279 8.466 ( 0.169 0.000 -0.036) 0.173 9.136 ( -1.109 0.000 -0.247) 1.136 9.145 ( 0.378 0.000 0.363) 0.524 9.198 ( -0.683 0.000 -0.829) 1.074 9.205 ( 0.942 0.000 0.603) 1.118 ======================= Grid point 40 (18/33) ======================= q-point: (-0.29 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -0.055 0.000 4.421) 4.421 0.458 ( -4.338 0.000 -7.676) 8.817 0.546 ( -5.486 0.000 -3.461) 6.487 0.598 ( -4.101 0.000 10.316) 11.101 0.599 ( -4.691 0.000 4.491) 6.494 0.630 ( -3.094 0.000 -2.472) 3.961 0.662 ( -3.499 0.000 0.433) 3.526 0.747 ( 2.097 0.000 -2.571) 3.318 0.755 ( -2.755 0.000 1.494) 3.134 0.789 ( -2.818 0.000 1.669) 3.276 0.821 ( 0.155 0.000 -0.594) 0.614 0.885 ( -1.923 0.000 4.176) 4.598 0.921 ( -0.587 0.000 2.997) 3.054 0.956 ( 4.054 0.000 -3.660) 5.461 0.987 ( 2.200 0.000 0.217) 2.211 1.025 ( 2.661 0.000 -4.077) 4.869 1.053 ( -0.891 0.000 4.000) 4.098 1.083 ( -0.685 0.000 -6.336) 6.373 1.126 ( 2.238 0.000 -1.625) 2.766 1.139 ( 1.824 0.000 0.511) 1.894 1.150 ( -0.765 0.000 0.757) 1.076 1.165 ( 1.800 0.000 -0.721) 1.939 1.186 ( -2.031 0.000 -1.547) 2.553 1.210 ( 1.380 0.000 2.970) 3.275 1.220 ( -1.489 0.000 -4.584) 4.819 1.243 ( -0.569 0.000 0.702) 0.903 1.274 ( -1.471 0.000 -0.671) 1.617 1.287 ( 2.566 0.000 1.402) 2.924 1.300 ( -0.007 0.000 -0.143) 0.144 1.319 ( -0.291 0.000 -5.085) 5.093 1.327 ( 0.644 0.000 0.207) 0.677 1.388 ( 0.026 0.000 1.876) 1.876 1.446 ( -0.812 0.000 0.802) 1.142 1.456 ( 2.302 0.000 -1.469) 2.731 1.485 ( 1.259 0.000 -2.193) 2.528 1.496 ( 1.392 0.000 1.265) 1.881 1.514 ( -3.930 0.000 3.527) 5.281 1.585 ( -1.903 0.000 -1.949) 2.724 1.632 ( 1.636 0.000 -3.347) 3.725 1.651 ( 1.493 0.000 3.208) 3.538 1.666 ( -1.323 0.000 -1.209) 1.792 1.713 ( -0.080 0.000 1.946) 1.948 1.742 ( -0.895 0.000 -0.434) 0.995 1.783 ( 0.902 0.000 -0.203) 0.924 1.809 ( 1.401 0.000 0.541) 1.502 1.833 ( 1.674 0.000 4.294) 4.609 1.847 ( 2.897 0.000 0.645) 2.967 1.857 ( 1.086 0.000 -1.120) 1.561 1.903 ( -1.129 0.000 1.930) 2.236 1.944 ( 0.803 0.000 -2.118) 2.265 1.955 ( -1.480 0.000 1.528) 2.127 1.996 ( 0.202 0.000 1.483) 1.497 2.036 ( 2.034 0.000 -1.344) 2.438 2.045 ( 0.468 0.000 0.707) 0.848 2.116 ( 1.063 0.000 0.641) 1.241 2.116 ( 0.736 0.000 -5.066) 5.119 2.161 ( 1.017 0.000 -1.018) 1.439 2.165 ( -1.090 0.000 -0.397) 1.160 2.170 ( -0.675 0.000 0.542) 0.866 2.197 ( 0.372 0.000 -0.406) 0.551 2.287 ( -1.135 0.000 -0.875) 1.433 2.317 ( -2.654 0.000 1.239) 2.929 2.369 ( -2.097 0.000 -0.789) 2.240 2.412 ( 1.382 0.000 1.406) 1.971 2.462 ( -0.891 0.000 -2.020) 2.208 2.475 ( -1.247 0.000 1.149) 1.696 2.638 ( -0.420 0.000 1.076) 1.155 2.674 ( 0.520 0.000 1.056) 1.177 2.734 ( 0.866 0.000 0.744) 1.142 2.736 ( 1.946 0.000 -1.414) 2.406 2.786 ( -0.407 0.000 0.099) 0.419 2.788 ( 0.486 0.000 1.027) 1.136 3.000 ( 0.318 0.000 0.614) 0.692 3.014 ( 0.742 0.000 0.135) 0.754 3.037 ( 0.537 0.000 -0.019) 0.537 3.045 ( 1.045 0.000 -0.655) 1.233 3.085 ( 0.660 0.000 -1.399) 1.547 3.090 ( 1.239 0.000 1.978) 2.334 3.201 ( 0.022 0.000 0.282) 0.283 3.206 ( 0.440 0.000 -0.066) 0.445 3.266 ( -0.070 0.000 0.362) 0.369 3.278 ( 0.162 0.000 -0.290) 0.332 3.283 ( -0.176 0.000 0.248) 0.304 3.293 ( 0.308 0.000 -0.193) 0.363 3.433 ( -0.069 0.000 0.725) 0.728 3.446 ( 0.648 0.000 -1.432) 1.572 3.526 ( -0.192 0.000 1.223) 1.238 3.563 ( 0.676 0.000 0.088) 0.682 3.737 ( -0.773 0.000 -0.427) 0.883 3.752 ( -0.445 0.000 -0.214) 0.493 3.798 ( -0.406 0.000 -0.251) 0.477 3.818 ( -0.593 0.000 0.022) 0.593 5.099 ( 0.102 0.000 0.584) 0.593 5.115 ( -0.061 0.000 -0.377) 0.382 5.396 ( 0.991 0.000 3.245) 3.393 5.486 ( 3.138 0.000 -0.932) 3.274 5.730 ( 0.305 0.000 2.303) 2.323 5.750 ( 1.955 0.000 -1.454) 2.436 5.755 ( -0.117 0.000 -0.120) 0.168 5.778 ( 0.704 0.000 -0.897) 1.140 6.467 ( -0.239 0.000 -0.142) 0.278 6.470 ( -0.255 0.000 0.297) 0.391 6.502 ( -0.560 0.000 -0.579) 0.805 6.538 ( 0.998 0.000 0.382) 1.069 7.104 ( -1.053 0.000 0.179) 1.068 7.115 ( -0.860 0.000 -0.079) 0.864 7.615 ( -2.312 0.000 0.633) 2.397 7.674 ( -0.457 0.000 -1.028) 1.125 7.876 ( 0.284 0.000 0.259) 0.385 7.962 ( 3.075 0.000 0.097) 3.077 7.972 ( 0.087 0.000 -0.502) 0.510 7.999 ( 1.657 0.000 0.298) 1.684 8.330 ( 0.519 0.000 0.643) 0.826 8.343 ( 0.506 0.000 -0.966) 1.090 8.452 ( -0.721 0.000 -0.008) 0.721 8.469 ( 0.020 0.000 0.198) 0.199 9.113 ( -1.245 0.000 0.459) 1.327 9.144 ( -0.715 0.000 -1.102) 1.313 9.186 ( -0.201 0.000 -0.058) 0.210 9.222 ( 0.552 0.000 0.253) 0.608 ======================= Grid point 41 (19/33) ======================= q-point: (-0.14 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( -11.647 0.000 -1.290) 11.719 0.313 ( -8.866 0.000 7.514) 11.622 0.413 ( -4.566 0.000 -6.033) 7.566 0.493 ( -10.379 0.000 17.814) 20.617 0.500 ( -8.261 0.000 -4.506) 9.410 0.605 ( 4.306 0.000 0.690) 4.361 0.658 ( 1.199 0.000 -2.535) 2.804 0.760 ( -1.009 0.000 2.897) 3.068 0.775 ( 3.311 0.000 0.771) 3.399 0.803 ( 3.125 0.000 0.616) 3.186 0.827 ( 0.768 0.000 -2.143) 2.276 0.879 ( -0.800 0.000 0.568) 0.981 0.919 ( -0.393 0.000 0.605) 0.721 0.987 ( -3.747 0.000 -9.196) 9.930 1.013 ( 1.625 0.000 -0.588) 1.728 1.026 ( 2.832 0.000 -4.018) 4.916 1.070 ( 3.407 0.000 -2.188) 4.050 1.078 ( 0.332 0.000 3.681) 3.696 1.128 ( -1.793 0.000 -1.919) 2.626 1.134 ( -3.228 0.000 5.236) 6.151 1.155 ( -0.613 0.000 2.814) 2.880 1.167 ( 2.233 0.000 -2.924) 3.680 1.180 ( -1.817 0.000 -0.837) 2.001 1.191 ( 0.814 0.000 -4.703) 4.773 1.225 ( 1.042 0.000 -0.540) 1.173 1.251 ( 1.769 0.000 0.378) 1.809 1.287 ( 1.891 0.000 -2.727) 3.318 1.309 ( -0.756 0.000 0.866) 1.150 1.315 ( 1.528 0.000 1.964) 2.488 1.333 ( 2.680 0.000 -2.281) 3.519 1.355 ( 2.015 0.000 0.514) 2.080 1.389 ( -1.361 0.000 2.368) 2.731 1.426 ( -3.179 0.000 3.196) 4.508 1.433 ( -0.133 0.000 0.101) 0.167 1.500 ( 0.988 0.000 -0.264) 1.023 1.506 ( 0.682 0.000 1.009) 1.218 1.533 ( 1.257 0.000 -1.108) 1.675 1.550 ( -0.709 0.000 -2.690) 2.781 1.602 ( -1.948 0.000 -0.957) 2.171 1.645 ( 1.669 0.000 -3.391) 3.780 1.694 ( -0.434 0.000 3.924) 3.948 1.702 ( -2.923 0.000 -0.180) 2.929 1.732 ( 0.828 0.000 4.533) 4.608 1.803 ( 0.334 0.000 1.903) 1.932 1.810 ( -0.166 0.000 0.415) 0.447 1.864 ( 0.595 0.000 -1.878) 1.970 1.871 ( -0.817 0.000 3.959) 4.042 1.888 ( -1.433 0.000 -0.095) 1.436 1.920 ( 1.872 0.000 0.513) 1.941 1.936 ( -1.013 0.000 -3.425) 3.571 1.938 ( 0.644 0.000 0.100) 0.651 1.991 ( 0.157 0.000 -2.061) 2.067 2.050 ( 0.043 0.000 0.269) 0.272 2.069 ( 1.381 0.000 -2.739) 3.068 2.118 ( -1.086 0.000 0.626) 1.254 2.119 ( -0.404 0.000 -2.842) 2.870 2.142 ( 0.646 0.000 -0.326) 0.724 2.163 ( -0.175 0.000 0.707) 0.729 2.194 ( 2.558 0.000 -1.946) 3.214 2.203 ( 0.081 0.000 0.799) 0.803 2.272 ( -0.191 0.000 -0.341) 0.391 2.281 ( -1.619 0.000 1.685) 2.337 2.334 ( -0.719 0.000 -0.494) 0.872 2.403 ( -1.509 0.000 -2.873) 3.245 2.450 ( -1.754 0.000 1.520) 2.321 2.462 ( 0.482 0.000 -0.154) 0.506 2.646 ( 0.882 0.000 1.638) 1.860 2.690 ( 0.450 0.000 0.712) 0.842 2.742 ( -0.235 0.000 0.812) 0.845 2.754 ( 0.401 0.000 -1.544) 1.595 2.787 ( 0.512 0.000 0.754) 0.911 2.812 ( 1.455 0.000 0.852) 1.686 3.009 ( 0.281 0.000 0.906) 0.949 3.027 ( 0.537 0.000 0.205) 0.575 3.046 ( 0.440 0.000 -0.143) 0.462 3.068 ( 1.396 0.000 -0.345) 1.438 3.090 ( 0.644 0.000 -1.841) 1.951 3.129 ( 1.182 0.000 0.432) 1.258 3.213 ( 1.475 0.000 1.868) 2.380 3.216 ( 0.753 0.000 -0.058) 0.756 3.268 ( -0.182 0.000 0.700) 0.723 3.277 ( -0.074 0.000 -0.569) 0.573 3.283 ( 0.089 0.000 0.328) 0.340 3.303 ( 0.771 0.000 -0.275) 0.819 3.432 ( -0.257 0.000 0.719) 0.763 3.459 ( 1.068 0.000 -0.769) 1.316 3.534 ( 0.530 0.000 1.740) 1.819 3.572 ( 0.283 0.000 -0.306) 0.417 3.715 ( -1.468 0.000 -0.136) 1.474 3.741 ( -0.379 0.000 -0.796) 0.882 3.793 ( -0.166 0.000 0.128) 0.210 3.803 ( -0.637 0.000 -0.216) 0.673 5.106 ( 0.126 0.000 0.682) 0.694 5.109 ( -0.241 0.000 -0.289) 0.377 5.467 ( 5.142 0.000 6.711) 8.454 5.534 ( 1.938 0.000 -0.130) 1.942 5.750 ( 0.219 0.000 0.488) 0.535 5.771 ( 3.139 0.000 5.278) 6.141 5.775 ( 0.131 0.000 -0.227) 0.262 5.813 ( 4.174 0.000 -1.986) 4.623 6.463 ( -0.110 0.000 -0.066) 0.129 6.465 ( -0.380 0.000 0.205) 0.432 6.488 ( -0.527 0.000 -0.535) 0.751 6.552 ( -0.151 0.000 -1.481) 1.489 7.085 ( -0.868 0.000 0.206) 0.892 7.096 ( -0.919 0.000 -0.138) 0.929 7.576 ( -1.920 0.000 0.698) 2.043 7.633 ( -3.335 0.000 -4.575) 5.661 7.931 ( 5.890 0.000 7.743) 9.729 7.974 ( 0.287 0.000 0.109) 0.307 8.011 ( 1.200 0.000 -0.050) 1.201 8.034 ( 2.478 0.000 -0.593) 2.548 8.334 ( -0.934 0.000 -2.173) 2.365 8.360 ( 2.281 0.000 1.076) 2.522 8.435 ( -0.956 0.000 0.466) 1.064 8.461 ( -1.447 0.000 0.592) 1.563 9.093 ( -1.252 0.000 1.097) 1.665 9.106 ( -2.269 0.000 -2.581) 3.437 9.188 ( 0.066 0.000 0.961) 0.964 9.226 ( -0.109 0.000 -0.332) 0.349 ======================= Grid point 42 (20/33) ======================= q-point: ( 0.00 0.20 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 4.391 6.153 5.385) 9.281 0.273 ( -1.824 9.360 3.589) 10.189 0.408 ( -2.157 4.584 -1.265) 5.222 0.484 ( 1.945 5.218 -7.837) 9.614 0.569 ( -6.007 8.292 7.617) 12.762 0.648 ( 5.678 2.004 -1.483) 6.202 0.692 ( -2.202 0.678 6.389) 6.792 0.755 ( -0.234 -1.816 2.811) 3.354 0.776 ( -0.849 -1.538 -0.266) 1.777 0.801 ( 0.497 -2.883 1.450) 3.265 0.845 ( -1.631 -2.469 -1.281) 3.225 0.849 ( 1.426 -2.310 -2.984) 4.035 0.892 ( 2.125 1.793 -0.265) 2.794 0.935 ( -0.880 2.045 -7.914) 8.222 0.971 ( 1.068 -3.656 2.116) 4.357 0.998 ( -1.350 -4.006 -0.681) 4.281 1.030 ( 2.734 -2.906 0.514) 4.023 1.073 ( -0.180 -1.049 -2.942) 3.129 1.109 ( -1.614 -0.977 0.876) 2.080 1.134 ( 1.121 1.407 1.581) 2.395 1.164 ( -0.096 1.874 -1.650) 2.499 1.208 ( -0.627 -0.554 2.287) 2.435 1.210 ( -0.511 0.334 -2.738) 2.805 1.222 ( 0.695 2.580 0.712) 2.765 1.236 ( -0.710 0.191 -0.060) 0.737 1.248 ( -0.640 0.730 -0.621) 1.152 1.291 ( -1.612 1.708 -0.230) 2.360 1.312 ( 0.912 -0.400 -1.090) 1.476 1.328 ( -0.409 -0.346 2.158) 2.223 1.343 ( 1.853 0.335 1.178) 2.221 1.348 ( -1.246 -0.655 0.615) 1.537 1.371 ( 0.721 0.169 -0.800) 1.090 1.420 ( -0.714 0.994 1.061) 1.620 1.449 ( 2.312 -1.862 1.574) 3.360 1.474 ( 0.981 -0.487 -0.958) 1.455 1.490 ( -1.584 -0.698 0.884) 1.944 1.508 ( 0.252 -1.543 -1.475) 2.149 1.548 ( -0.060 -2.947 -4.459) 5.345 1.587 ( -2.080 0.025 2.058) 2.927 1.629 ( 1.763 0.676 -2.593) 3.208 1.679 ( 0.117 -0.783 1.567) 1.755 1.691 ( -0.024 -0.681 0.545) 0.872 1.770 ( 1.763 -1.501 2.419) 3.349 1.793 ( -0.923 -1.018 0.078) 1.377 1.815 ( 0.697 -0.697 0.615) 1.162 1.822 ( 0.020 -0.819 -0.239) 0.854 1.843 ( -2.447 -1.883 5.135) 5.992 1.866 ( -1.323 0.398 0.853) 1.624 1.893 ( 1.077 0.060 -1.301) 1.690 1.910 ( 0.143 -3.578 -1.178) 3.770 1.928 ( -0.434 -3.117 0.796) 3.246 1.943 ( 0.434 -2.666 -0.149) 2.705 2.006 ( -0.331 -3.316 0.765) 3.419 2.051 ( 0.492 -1.102 -2.929) 3.168 2.076 ( -0.148 -0.395 -0.044) 0.424 2.094 ( 0.629 -0.394 -1.122) 1.345 2.160 ( 0.851 0.960 1.202) 1.758 2.190 ( 0.033 -1.147 -1.644) 2.005 2.241 ( -0.582 1.861 1.310) 2.349 2.248 ( 0.505 2.655 0.814) 2.822 2.263 ( -0.111 -0.864 0.513) 1.011 2.288 ( -0.971 1.073 -2.131) 2.576 2.350 ( 0.604 0.821 0.742) 1.261 2.368 ( -0.445 1.457 -1.115) 1.888 2.456 ( 0.744 1.930 1.030) 2.311 2.491 ( -0.975 2.978 -2.672) 4.118 2.683 ( 1.381 0.030 0.819) 1.606 2.694 ( -0.937 0.363 -0.444) 1.099 2.753 ( 0.052 1.490 0.751) 1.669 2.763 ( 0.182 -0.178 -0.195) 0.321 2.774 ( -0.755 -1.683 0.958) 2.079 2.783 ( -0.370 -1.726 0.485) 1.830 3.026 ( 0.162 0.415 0.630) 0.772 3.037 ( 0.083 0.209 -0.326) 0.396 3.051 ( -0.665 -0.671 0.841) 1.265 3.066 ( 0.241 0.708 -0.819) 1.109 3.096 ( -0.158 0.616 1.077) 1.251 3.120 ( -0.051 -0.153 -1.539) 1.548 3.177 ( 0.194 -1.938 0.910) 2.150 3.190 ( -0.148 -2.024 -0.460) 2.081 3.282 ( 0.074 1.046 0.070) 1.051 3.295 ( -0.220 1.606 -1.253) 2.049 3.317 ( 0.049 0.895 0.540) 1.046 3.333 ( -0.145 1.163 -0.811) 1.425 3.499 ( 0.514 2.791 0.948) 2.992 3.544 ( -0.865 3.944 -3.853) 5.581 3.564 ( 0.012 0.648 2.113) 2.210 3.593 ( -0.197 2.045 -0.807) 2.207 3.702 ( 0.684 -0.324 1.006) 1.259 3.722 ( 0.103 -0.883 -1.156) 1.458 3.774 ( -0.071 -1.359 0.238) 1.382 3.779 ( 0.086 -1.210 -0.420) 1.284 5.187 ( 0.153 6.468 1.175) 6.576 5.230 ( -0.237 6.791 -4.324) 8.054 5.505 ( 0.242 -3.972 3.774) 5.485 5.535 ( -0.129 -1.942 -0.514) 2.013 5.738 ( -0.702 -1.860 1.235) 2.341 5.747 ( 0.481 -1.328 0.250) 1.434 5.787 ( -0.566 -2.723 0.908) 2.926 5.806 ( 0.759 -4.433 -0.602) 4.538 6.490 ( 0.060 1.239 0.150) 1.250 6.491 ( -0.252 1.631 0.088) 1.652 6.517 ( 0.868 2.303 1.480) 2.872 6.569 ( -1.052 2.418 -4.613) 5.313 7.130 ( 0.138 4.720 0.302) 4.731 7.138 ( -0.283 5.061 -0.620) 5.107 7.515 ( 0.071 -3.876 0.615) 3.925 7.526 ( -0.128 -3.673 -0.610) 3.726 7.973 ( 1.025 -1.901 2.978) 3.679 7.986 ( 0.560 -1.857 2.930) 3.514 8.000 ( -0.634 -0.714 -1.026) 1.402 8.034 ( 0.033 -2.876 -1.117) 3.086 8.352 ( 1.349 0.209 1.244) 1.847 8.376 ( -1.441 -0.572 -1.237) 1.983 8.427 ( -0.129 -0.251 0.869) 0.913 8.447 ( 0.421 -0.851 -1.382) 1.677 9.120 ( 0.134 2.185 1.365) 2.579 9.158 ( -0.334 0.912 -2.415) 2.603 9.231 ( -1.342 2.049 -0.896) 2.608 9.235 ( 2.071 1.979 -1.258) 3.129 ======================= Grid point 43 (21/33) ======================= q-point: ( 0.14 0.20 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 1.824 4.497 0.399) 4.869 0.360 ( 1.990 1.785 1.627) 3.130 0.423 ( 0.990 5.713 -1.637) 6.025 0.521 ( 4.513 2.708 -1.247) 5.409 0.582 ( 6.704 3.590 1.938) 7.848 0.642 ( -1.633 0.417 1.117) 2.021 0.724 ( -2.690 -1.942 2.901) 4.407 0.744 ( -0.570 -1.431 0.569) 1.642 0.776 ( 0.885 0.563 -0.380) 1.116 0.794 ( -0.626 2.647 1.720) 3.218 0.829 ( 0.779 -1.593 3.190) 3.650 0.874 ( -0.115 -2.766 -0.398) 2.797 0.903 ( 0.698 -0.232 -4.748) 4.804 0.915 ( 1.102 -1.291 1.649) 2.366 0.973 ( 0.418 -0.451 -0.388) 0.727 1.023 ( 2.152 -1.457 -4.813) 5.470 1.049 ( -0.027 -1.650 -2.902) 3.338 1.076 ( 0.900 -0.278 -1.450) 1.729 1.088 ( -0.469 0.119 0.745) 0.889 1.145 ( -1.287 -1.038 -0.129) 1.659 1.159 ( -1.715 -1.350 1.990) 2.954 1.174 ( -1.867 1.001 1.711) 2.723 1.187 ( -0.624 1.517 0.405) 1.690 1.205 ( -0.309 -1.034 2.336) 2.573 1.226 ( 0.278 1.664 -2.746) 3.222 1.266 ( -0.137 3.014 -2.049) 3.647 1.273 ( 0.698 0.055 1.343) 1.515 1.296 ( -1.378 0.857 1.088) 1.954 1.338 ( 0.316 -0.539 -0.957) 1.143 1.344 ( -0.106 1.344 -0.625) 1.486 1.365 ( -0.826 0.497 0.501) 1.086 1.393 ( 2.061 0.637 0.151) 2.162 1.430 ( 2.211 -1.486 -2.804) 3.867 1.450 ( -1.534 -1.184 2.262) 2.978 1.470 ( -1.671 -0.400 0.582) 1.814 1.500 ( -0.076 0.190 0.420) 0.467 1.517 ( -0.044 -1.251 1.461) 1.924 1.524 ( 0.378 -0.048 -1.098) 1.162 1.570 ( 2.011 -3.155 -3.149) 4.890 1.638 ( -0.795 -0.145 -1.306) 1.536 1.682 ( -0.478 -2.109 1.039) 2.399 1.692 ( 0.477 -1.199 -0.633) 1.437 1.755 ( -1.457 0.254 -0.263) 1.502 1.788 ( -0.853 -2.998 1.601) 3.504 1.819 ( -0.740 -1.221 -1.483) 2.059 1.837 ( -0.336 -2.206 3.629) 4.260 1.851 ( 1.124 -1.672 0.464) 2.068 1.864 ( 0.993 -0.199 2.613) 2.802 1.897 ( -0.592 -1.229 0.253) 1.387 1.916 ( 0.706 -1.653 -0.821) 1.976 1.923 ( 0.285 -1.959 0.098) 1.982 1.949 ( 0.138 -2.361 0.050) 2.365 2.008 ( 0.105 -3.408 1.282) 3.643 2.047 ( -0.199 -0.328 -1.625) 1.670 2.077 ( -0.060 -0.313 -0.510) 0.601 2.102 ( 0.415 -1.203 -1.371) 1.871 2.160 ( -0.967 -0.707 -2.078) 2.399 2.188 ( 0.666 0.658 -0.243) 0.967 2.223 ( -1.031 2.199 0.637) 2.510 2.237 ( -1.805 2.028 -0.168) 2.720 2.276 ( 0.110 1.414 1.203) 1.860 2.292 ( 2.193 1.482 0.143) 2.650 2.352 ( 0.379 1.115 -1.016) 1.555 2.381 ( 1.462 0.887 0.516) 1.786 2.452 ( -0.953 1.802 -0.497) 2.098 2.478 ( 0.435 1.281 0.691) 1.519 2.669 ( -1.128 -0.010 -0.887) 1.435 2.705 ( 0.190 -0.429 0.948) 1.058 2.728 ( -2.397 -0.958 0.917) 2.739 2.767 ( 0.340 0.680 0.142) 0.773 2.770 ( 0.643 0.833 -0.838) 1.345 2.803 ( 0.417 -0.974 1.502) 1.838 3.022 ( -0.589 -0.057 -0.154) 0.611 3.034 ( -0.348 0.677 0.050) 0.762 3.043 ( -0.485 -0.111 0.698) 0.857 3.063 ( -0.251 0.222 -0.330) 0.470 3.084 ( -0.708 1.149 0.345) 1.394 3.126 ( 0.222 0.116 -0.227) 0.338 3.179 ( -0.121 -1.797 0.237) 1.816 3.188 ( -0.018 -2.021 -0.142) 2.026 3.282 ( -0.199 1.214 0.200) 1.246 3.284 ( -0.310 1.312 -0.544) 1.453 3.316 ( -0.515 0.829 0.844) 1.290 3.319 ( -0.825 1.280 -0.686) 1.670 3.487 ( -1.048 3.372 -1.018) 3.675 3.524 ( -0.613 3.449 -0.192) 3.508 3.564 ( -0.786 1.318 2.353) 2.809 3.583 ( -0.447 2.374 -0.846) 2.560 3.712 ( 0.400 -0.877 -0.488) 1.080 3.728 ( 0.735 -0.793 -0.600) 1.236 3.779 ( 0.551 -1.537 0.247) 1.652 3.780 ( 0.165 -1.298 -0.376) 1.361 5.175 ( -1.288 6.297 -0.013) 6.427 5.208 ( -0.881 5.900 -0.830) 6.023 5.482 ( -3.584 -3.110 3.592) 5.951 5.504 ( -2.514 -2.023 -1.807) 3.698 5.721 ( -1.358 -1.487 1.030) 2.262 5.752 ( -0.184 -1.433 0.220) 1.462 5.768 ( -0.904 -0.658 0.048) 1.119 5.792 ( -1.266 -2.874 -1.005) 3.297 6.481 ( -0.647 1.549 0.100) 1.682 6.492 ( -0.273 1.566 0.125) 1.594 6.506 ( -0.338 1.490 -0.389) 1.577 6.563 ( 0.094 1.782 -0.213) 1.797 7.142 ( 0.902 4.874 -0.219) 4.962 7.145 ( 1.072 4.905 0.335) 5.032 7.540 ( 2.022 -4.065 1.187) 4.692 7.547 ( 2.070 -4.330 -1.228) 4.953 7.964 ( -2.796 -1.752 -0.154) 3.303 7.977 ( -1.367 -0.804 -0.578) 1.688 7.989 ( -0.072 -0.596 1.158) 1.304 8.009 ( -2.164 -2.013 -0.503) 2.998 8.338 ( -0.521 1.273 -0.348) 1.419 8.371 ( -0.842 -0.140 0.147) 0.866 8.425 ( 0.991 -0.421 0.323) 1.124 8.478 ( 1.119 -1.352 -0.407) 1.802 9.106 ( -0.799 2.497 0.009) 2.621 9.149 ( -0.145 0.730 -0.324) 0.812 9.207 ( -0.792 0.705 -0.238) 1.087 9.252 ( 0.070 1.507 -0.790) 1.703 ======================= Grid point 44 (22/33) ======================= q-point: ( 0.29 0.20 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 1.589 -1.498 0.654) 2.280 0.387 ( 0.498 0.351 -3.014) 3.075 0.477 ( 4.477 1.114 3.172) 5.598 0.591 ( 3.321 -2.063 -0.020) 3.910 0.646 ( -0.268 -1.879 -2.675) 3.280 0.670 ( -0.116 -0.383 2.562) 2.593 0.731 ( 4.012 1.676 -0.879) 4.436 0.743 ( 1.276 0.333 0.835) 1.561 0.757 ( 1.604 0.681 -0.652) 1.860 0.817 ( 0.460 0.136 1.342) 1.425 0.844 ( -0.425 -3.208 1.602) 3.611 0.883 ( 0.216 -0.585 1.573) 1.692 0.914 ( -0.351 0.338 -0.178) 0.519 0.959 ( 2.703 0.972 1.354) 3.176 0.973 ( -0.347 -1.249 0.425) 1.364 0.996 ( -2.814 -1.033 1.722) 3.457 1.024 ( -2.008 0.110 -2.738) 3.398 1.072 ( -0.988 -0.327 0.859) 1.350 1.107 ( 3.579 -1.862 -6.287) 7.471 1.117 ( -0.341 -1.340 -0.931) 1.667 1.136 ( -0.976 0.267 1.359) 1.694 1.154 ( -0.810 -0.370 0.998) 1.338 1.193 ( 0.836 1.153 0.305) 1.456 1.213 ( -0.717 1.363 -0.704) 1.694 1.222 ( 0.600 0.977 0.462) 1.236 1.246 ( -0.497 0.474 -1.734) 1.865 1.286 ( -2.005 0.381 -0.210) 2.051 1.297 ( 0.748 1.861 1.598) 2.565 1.316 ( -0.078 2.073 -1.692) 2.677 1.343 ( 0.290 2.273 -0.656) 2.384 1.373 ( 2.230 -0.107 -0.636) 2.321 1.403 ( -1.448 1.154 0.104) 1.854 1.408 ( -2.786 -2.198 3.026) 4.664 1.453 ( 0.641 0.700 -1.506) 1.780 1.470 ( 1.098 0.181 -0.861) 1.407 1.489 ( -0.543 0.772 2.293) 2.480 1.536 ( 2.497 -1.326 1.598) 3.248 1.564 ( 2.530 -1.082 -1.859) 3.321 1.581 ( -1.828 -2.214 -2.093) 3.553 1.617 ( 1.246 -2.942 -0.508) 3.235 1.672 ( -0.238 -4.057 0.057) 4.065 1.706 ( 0.218 -0.767 -0.168) 0.815 1.735 ( -0.658 0.601 -1.437) 1.691 1.751 ( -3.124 0.050 -0.775) 3.219 1.790 ( -1.580 -3.597 2.365) 4.585 1.834 ( -1.854 -1.500 -1.752) 2.959 1.867 ( 1.564 -1.412 0.155) 2.113 1.868 ( -1.026 2.568 3.609) 4.547 1.917 ( 0.630 -1.613 -0.041) 1.732 1.921 ( 0.324 -0.831 -0.820) 1.212 1.937 ( 0.838 -4.243 0.893) 4.416 1.955 ( 0.752 -1.461 0.808) 1.831 2.006 ( -2.302 -0.258 3.806) 4.456 2.027 ( -1.303 -1.305 -0.798) 2.009 2.054 ( -0.673 -0.500 -1.109) 1.391 2.106 ( 0.496 -2.917 -0.354) 2.980 2.135 ( -0.542 -2.646 -2.363) 3.589 2.200 ( 0.768 1.283 -2.687) 3.074 2.205 ( -1.538 2.262 1.216) 2.993 2.214 ( -0.026 2.246 -0.596) 2.324 2.282 ( 0.676 1.934 1.197) 2.373 2.338 ( 1.873 2.433 1.169) 3.286 2.372 ( 1.691 0.948 -0.644) 2.042 2.414 ( 1.624 0.484 0.321) 1.725 2.447 ( 0.127 0.646 0.227) 0.697 2.486 ( 0.272 0.154 -0.143) 0.344 2.653 ( -0.063 -0.229 -0.759) 0.795 2.683 ( -2.359 -2.069 2.316) 3.899 2.710 ( -0.133 1.071 -1.086) 1.531 2.753 ( -1.660 0.017 -0.162) 1.668 2.777 ( 0.368 0.369 -0.652) 0.835 2.810 ( -0.182 0.579 1.148) 1.298 3.009 ( -0.398 0.082 -0.487) 0.635 3.023 ( -0.831 0.916 0.293) 1.271 3.037 ( -0.348 0.072 0.305) 0.468 3.054 ( -0.499 -0.200 -0.027) 0.538 3.079 ( 0.034 1.545 -0.054) 1.546 3.117 ( -0.958 0.928 0.101) 1.338 3.178 ( -0.201 -1.519 -0.038) 1.533 3.185 ( -0.212 -1.975 0.168) 1.993 3.277 ( -0.353 0.658 0.202) 0.773 3.282 ( 0.235 0.951 -0.143) 0.990 3.304 ( -0.427 1.077 -0.420) 1.232 3.307 ( -0.602 0.926 0.465) 1.199 3.474 ( 0.076 3.185 -1.057) 3.357 3.505 ( -1.045 3.491 -0.097) 3.645 3.558 ( -0.931 1.349 2.196) 2.740 3.570 ( -0.494 2.658 -0.722) 2.798 3.721 ( 0.716 -1.297 -0.590) 1.594 3.741 ( 0.812 -1.119 -0.390) 1.436 3.780 ( -0.023 -1.511 -0.038) 1.512 3.793 ( 0.638 -1.684 0.249) 1.818 5.156 ( -0.564 4.896 -0.436) 4.947 5.182 ( -1.595 4.668 0.188) 4.937 5.422 ( -3.584 -2.361 2.602) 5.019 5.446 ( -2.272 -1.428 -2.131) 3.427 5.704 ( -0.669 -0.740 0.656) 1.194 5.744 ( -0.436 -1.382 -0.473) 1.524 5.757 ( -0.358 -0.410 -0.198) 0.580 5.774 ( -0.359 -0.435 -0.315) 0.646 6.473 ( -0.131 1.044 0.110) 1.058 6.490 ( 0.052 1.215 -0.244) 1.240 6.506 ( 0.100 0.465 0.075) 0.481 6.551 ( -1.099 0.780 0.111) 1.352 7.162 ( 1.153 4.920 -0.258) 5.060 7.167 ( 0.951 5.096 0.332) 5.194 7.582 ( 1.885 -4.511 -0.655) 4.933 7.585 ( 1.829 -4.743 1.048) 5.190 7.908 ( -1.929 -0.171 -1.505) 2.453 7.956 ( -0.684 -0.887 -0.115) 1.126 7.962 ( -2.400 0.037 0.147) 2.405 7.985 ( -0.834 -0.815 0.614) 1.318 8.343 ( 0.586 1.511 0.093) 1.624 8.354 ( -0.556 1.131 -0.260) 1.287 8.445 ( 0.704 -0.701 0.431) 1.083 8.479 ( -0.464 -0.407 -0.281) 0.678 9.113 ( 1.265 0.792 -0.000) 1.493 9.145 ( -0.092 0.490 0.160) 0.523 9.193 ( -0.578 0.085 -0.379) 0.696 9.239 ( -1.140 0.701 -0.022) 1.338 ======================= Grid point 45 (23/33) ======================= q-point: ( 0.43 0.20 -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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 2.394 -2.819 -2.415) 4.417 0.363 ( -1.418 -0.449 -2.330) 2.765 0.568 ( 3.604 0.305 2.141) 4.204 0.592 ( -2.156 -2.120 1.484) 3.368 0.654 ( 2.039 -4.772 -1.334) 5.358 0.705 ( -0.296 -0.354 1.163) 1.251 0.757 ( 0.892 0.342 -0.602) 1.129 0.785 ( 2.331 -0.989 1.071) 2.749 0.820 ( -0.829 -1.787 1.265) 2.342 0.827 ( 2.040 -0.191 -1.404) 2.484 0.850 ( 3.008 3.482 1.085) 4.728 0.892 ( -0.101 -0.535 0.686) 0.876 0.910 ( -3.040 -0.034 0.682) 3.115 0.928 ( 0.464 -0.276 2.099) 2.168 0.949 ( -2.080 0.674 -0.104) 2.189 0.969 ( -1.016 -1.469 -0.677) 1.910 1.013 ( -0.965 -1.347 2.896) 3.336 1.069 ( 0.208 -1.468 0.769) 1.670 1.085 ( -2.304 -3.297 -2.207) 4.588 1.119 ( -0.596 -1.844 -1.358) 2.366 1.150 ( 3.033 -0.165 -2.890) 4.193 1.176 ( -0.108 -0.893 -1.317) 1.595 1.191 ( 0.380 -0.983 -0.295) 1.095 1.223 ( -1.354 0.526 0.394) 1.505 1.231 ( 2.985 1.022 -1.799) 3.632 1.241 ( 0.599 2.285 1.075) 2.595 1.252 ( -0.112 0.659 -0.550) 0.866 1.286 ( -1.176 1.433 -0.570) 1.939 1.321 ( 0.379 2.385 -0.648) 2.500 1.358 ( 0.768 2.197 0.757) 2.447 1.364 ( -2.188 -0.401 3.257) 3.944 1.384 ( -0.831 -0.072 1.115) 1.393 1.418 ( 1.784 -0.038 -1.790) 2.528 1.449 ( -1.601 0.072 -1.504) 2.198 1.485 ( 0.969 2.448 -0.440) 2.669 1.502 ( 2.678 1.020 0.721) 2.955 1.538 ( -0.060 -1.309 -0.923) 1.603 1.572 ( -1.586 -2.198 -1.274) 2.994 1.617 ( 0.840 0.237 2.002) 2.184 1.638 ( 2.202 -2.464 0.458) 3.336 1.671 ( 0.999 1.570 -3.489) 3.954 1.688 ( -0.058 -2.642 0.264) 2.655 1.705 ( -0.708 -0.462 0.009) 0.846 1.736 ( -0.618 -1.806 -0.002) 1.909 1.763 ( -1.653 -3.340 0.157) 3.730 1.780 ( -2.382 0.385 -1.885) 3.062 1.861 ( -1.038 2.881 3.702) 4.805 1.885 ( -0.315 0.698 0.463) 0.895 1.911 ( -0.677 -3.026 1.829) 3.600 1.939 ( 1.402 -1.047 -0.867) 1.953 1.950 ( 0.406 -1.255 -0.864) 1.576 1.969 ( -1.865 -0.025 2.113) 2.818 1.975 ( 0.921 -2.603 0.150) 2.765 1.995 ( -1.627 -1.456 0.022) 2.183 2.061 ( 0.570 -0.536 2.041) 2.186 2.113 ( 0.278 -4.123 -0.087) 4.133 2.121 ( -0.128 -4.172 -0.891) 4.268 2.186 ( -0.568 0.675 -0.939) 1.288 2.192 ( -0.201 2.634 -2.014) 3.322 2.215 ( 0.459 2.251 -1.174) 2.579 2.319 ( 2.213 2.331 1.255) 3.450 2.367 ( 0.186 1.598 0.197) 1.621 2.396 ( 1.433 1.502 0.103) 2.078 2.424 ( -1.269 2.127 0.525) 2.532 2.455 ( 0.861 -0.616 0.647) 1.240 2.490 ( 0.246 -1.032 -1.125) 1.546 2.653 ( -1.499 -1.808 1.791) 2.954 2.660 ( 0.903 -0.451 -0.654) 1.203 2.704 ( -0.025 1.091 -1.018) 1.492 2.715 ( -1.765 -0.125 -0.324) 1.799 2.784 ( 0.569 -0.094 0.108) 0.587 2.804 ( -0.737 0.532 0.250) 0.942 3.005 ( 0.054 0.367 -0.317) 0.488 3.009 ( -0.661 0.831 0.092) 1.065 3.033 ( -0.122 0.441 0.397) 0.606 3.047 ( -0.162 -0.002 -0.323) 0.361 3.084 ( 0.480 1.274 0.039) 1.362 3.097 ( -0.972 1.633 -0.046) 1.901 3.175 ( -0.055 -1.720 0.200) 1.733 3.181 ( -0.204 -1.600 -0.030) 1.613 3.275 ( -0.009 0.197 0.313) 0.370 3.286 ( 0.136 0.709 -0.391) 0.821 3.298 ( -0.202 0.790 -0.050) 0.816 3.300 ( -0.199 1.022 -0.012) 1.041 3.478 ( 0.647 3.519 -0.739) 3.654 3.488 ( -0.674 3.501 -0.299) 3.578 3.547 ( -1.060 1.414 2.171) 2.800 3.564 ( 0.224 2.226 -0.589) 2.313 3.731 ( 0.555 -1.486 -0.324) 1.619 3.747 ( -0.043 -1.372 -1.017) 1.709 3.786 ( 0.506 -1.683 0.739) 1.907 3.800 ( -0.045 -1.754 0.102) 1.757 5.150 ( 0.106 4.063 -0.374) 4.081 5.157 ( -0.981 3.851 0.087) 3.975 5.380 ( -1.975 -1.828 2.489) 3.666 5.412 ( -0.233 -1.304 -2.089) 2.473 5.702 ( 0.063 -0.574 0.770) 0.962 5.732 ( -0.438 -1.143 -1.157) 1.684 5.756 ( 0.105 -0.244 0.446) 0.519 5.768 ( -0.161 -0.101 -0.319) 0.371 6.475 ( 0.104 0.694 0.319) 0.771 6.488 ( -0.065 0.854 -0.587) 1.038 6.511 ( 0.278 0.278 0.555) 0.680 6.531 ( -0.749 0.373 -0.290) 0.885 7.178 ( 0.560 5.103 -0.074) 5.134 7.180 ( 0.294 5.140 0.055) 5.148 7.606 ( 0.343 -4.751 0.746) 4.821 7.612 ( 1.015 -4.790 -0.476) 4.920 7.888 ( 0.064 0.463 -0.008) 0.467 7.923 ( -1.541 0.609 -0.756) 1.821 7.950 ( 0.015 -1.078 0.538) 1.205 7.970 ( -0.704 -0.897 -0.122) 1.147 8.349 ( 0.147 1.607 -0.144) 1.620 8.352 ( 0.073 1.843 0.086) 1.846 8.455 ( 0.157 -0.595 0.511) 0.800 8.469 ( -0.281 -0.199 -0.437) 0.557 9.136 ( 0.786 0.343 0.039) 0.858 9.149 ( 0.152 0.073 -0.013) 0.169 9.187 ( 0.415 -0.097 -0.056) 0.430 9.213 ( -1.409 -0.157 -0.007) 1.418 ======================= Grid point 46 (24/33) ======================= q-point: (-0.43 0.20 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -0.584 -1.236 -3.270) 3.544 0.369 ( 3.120 -2.737 -2.136) 4.667 0.563 ( -2.118 -2.333 2.134) 3.806 0.627 ( 0.941 -0.734 -1.016) 1.568 0.659 ( -0.923 -1.019 0.610) 1.504 0.683 ( -0.111 -1.555 -1.388) 2.087 0.761 ( -4.770 -1.143 4.466) 6.634 0.789 ( -1.337 1.909 1.703) 2.887 0.803 ( -0.669 1.104 -1.821) 2.232 0.819 ( -1.172 -2.197 -0.659) 2.575 0.849 ( -0.704 -2.369 0.357) 2.497 0.873 ( -1.121 3.279 1.134) 3.646 0.913 ( -0.329 -0.526 1.950) 2.046 0.926 ( 1.077 0.909 1.029) 1.745 0.962 ( -0.920 -1.188 -0.282) 1.529 0.981 ( -0.341 0.819 0.925) 1.282 1.019 ( 2.985 -2.842 1.906) 4.541 1.061 ( 0.676 -2.398 1.702) 3.017 1.077 ( 2.045 -2.190 -3.519) 4.621 1.101 ( -0.527 -1.987 -1.670) 2.649 1.144 ( -0.908 -1.229 -0.915) 1.781 1.187 ( 0.041 -0.481 -0.993) 1.104 1.202 ( -0.378 1.017 -1.440) 1.803 1.215 ( -1.379 1.156 -1.335) 2.241 1.222 ( 1.704 0.203 0.990) 1.981 1.245 ( -0.493 1.067 0.432) 1.252 1.254 ( 0.066 0.112 -0.404) 0.424 1.306 ( 0.899 2.404 -1.421) 2.934 1.320 ( 0.705 0.285 1.158) 1.386 1.347 ( -1.756 0.651 -0.628) 1.975 1.367 ( 0.683 1.268 0.395) 1.493 1.399 ( 0.151 0.055 1.927) 1.934 1.421 ( 2.240 -0.431 0.867) 2.440 1.442 ( 1.085 -0.182 -3.301) 3.479 1.488 ( -1.477 1.080 0.677) 1.951 1.497 ( -2.087 2.054 -0.887) 3.059 1.562 ( 1.310 -0.798 -2.222) 2.700 1.575 ( 1.868 -0.622 -1.896) 2.733 1.584 ( -1.625 0.707 3.464) 3.891 1.665 ( -0.641 -0.936 -2.462) 2.711 1.678 ( -2.124 -0.300 -1.435) 2.580 1.690 ( 0.634 -1.776 -0.487) 1.948 1.713 ( 1.253 -0.716 -0.444) 1.510 1.730 ( -1.419 -2.084 0.271) 2.535 1.735 ( 2.681 -1.518 0.924) 3.217 1.776 ( 1.962 -1.556 0.848) 2.644 1.859 ( -1.058 2.285 3.919) 4.659 1.882 ( 0.123 0.672 1.085) 1.282 1.909 ( -0.132 -1.853 0.732) 1.997 1.931 ( -1.797 -0.121 1.085) 2.102 1.948 ( -0.258 -2.606 -1.379) 2.960 1.962 ( -1.053 -2.481 0.740) 2.795 1.988 ( 2.141 0.204 -0.564) 2.224 1.993 ( 0.893 -2.865 0.342) 3.020 2.084 ( 0.407 -1.237 2.634) 2.939 2.114 ( -0.241 -4.372 -0.792) 4.449 2.123 ( 0.666 -3.011 0.696) 3.162 2.165 ( -0.167 2.386 -5.058) 5.595 2.193 ( 0.269 0.942 1.631) 1.902 2.222 ( 0.824 2.492 -1.920) 3.252 2.338 ( -1.794 1.282 -0.139) 2.209 2.362 ( 0.901 1.903 -0.013) 2.106 2.388 ( -2.424 2.155 1.270) 3.483 2.425 ( 0.797 1.974 0.305) 2.150 2.468 ( 0.008 -0.992 1.006) 1.413 2.478 ( -0.809 -0.789 -1.567) 1.932 2.639 ( -0.631 -1.071 1.324) 1.817 2.682 ( 0.719 1.013 0.364) 1.294 2.689 ( 0.520 -1.665 -1.014) 2.018 2.715 ( 1.175 0.593 -0.377) 1.369 2.787 ( -0.863 0.091 -0.156) 0.882 2.800 ( 0.779 0.355 0.550) 1.018 3.002 ( -0.074 0.646 -0.058) 0.653 3.009 ( 0.502 0.526 0.047) 0.729 3.039 ( 0.465 0.325 0.436) 0.716 3.045 ( 0.223 0.497 -0.727) 0.908 3.078 ( -0.723 0.964 0.416) 1.275 3.102 ( 1.105 1.751 -0.291) 2.091 3.176 ( -0.042 -1.775 0.141) 1.781 3.181 ( 0.336 -1.541 -0.040) 1.578 3.279 ( 0.206 0.275 0.405) 0.531 3.283 ( -0.044 0.542 -0.633) 0.834 3.295 ( -0.097 0.970 0.121) 0.982 3.300 ( 0.262 1.049 -0.001) 1.082 3.476 ( -0.374 3.248 -0.619) 3.328 3.490 ( 0.897 3.937 -0.521) 4.071 3.540 ( -0.570 1.375 2.079) 2.556 3.572 ( 0.734 2.049 -0.460) 2.225 3.735 ( -0.647 -1.355 -0.771) 1.687 3.738 ( 0.185 -1.469 -0.068) 1.482 3.790 ( -0.570 -1.803 0.277) 1.911 3.801 ( 0.249 -1.726 0.076) 1.745 5.146 ( -0.116 4.020 -0.071) 4.022 5.159 ( 0.982 4.021 -0.129) 4.141 5.368 ( -0.293 -1.337 2.280) 2.660 5.421 ( 1.932 -1.691 -1.696) 3.077 5.709 ( 0.234 -0.672 1.037) 1.258 5.722 ( 0.019 -1.001 -1.184) 1.551 5.759 ( 0.002 -0.193 0.229) 0.299 5.767 ( 0.275 -0.238 -0.337) 0.495 6.478 ( 0.023 0.687 0.438) 0.815 6.483 ( -0.123 0.864 -0.539) 1.026 6.513 ( -0.378 0.172 0.356) 0.547 6.530 ( 0.961 0.488 -0.279) 1.114 7.176 ( -0.667 5.075 0.087) 5.120 7.182 ( -0.208 5.183 -0.086) 5.188 7.599 ( -1.300 -4.650 0.598) 4.866 7.621 ( 0.057 -4.975 -0.436) 4.994 7.892 ( -0.462 0.758 -0.202) 0.910 7.915 ( 1.758 0.423 -0.276) 1.829 7.960 ( 0.044 -1.016 -0.170) 1.031 7.962 ( 0.699 -1.029 0.413) 1.311 8.348 ( -0.367 1.785 -0.007) 1.822 8.354 ( 0.213 1.652 -0.079) 1.667 8.454 ( -0.412 -0.491 0.528) 0.831 8.469 ( 0.472 -0.274 -0.433) 0.697 9.137 ( -1.066 0.338 -0.093) 1.122 9.146 ( 0.244 0.111 0.179) 0.322 9.190 ( -0.670 -0.332 -0.241) 0.786 9.212 ( 1.621 0.057 0.090) 1.624 ======================= Grid point 47 (25/33) ======================= q-point: (-0.29 0.20 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -0.219 0.641 -0.773) 1.028 0.387 ( -0.380 -3.876 -4.382) 5.863 0.528 ( -3.605 -0.282 3.595) 5.099 0.553 ( -5.330 -1.589 -0.834) 5.624 0.641 ( -1.304 1.695 -1.103) 2.406 0.673 ( 0.292 0.583 -0.182) 0.676 0.713 ( -1.549 0.446 1.051) 1.924 0.746 ( -2.057 -0.561 0.226) 2.144 0.789 ( 0.161 -0.911 -2.585) 2.745 0.809 ( -3.836 4.845 6.406) 8.901 0.828 ( -0.088 -0.155 0.941) 0.958 0.865 ( -1.614 -0.063 -0.583) 1.717 0.910 ( 1.055 -0.657 1.883) 2.257 0.935 ( -1.415 -3.122 2.417) 4.194 0.953 ( 0.185 -2.308 -0.604) 2.393 0.998 ( 1.647 -0.429 0.579) 1.798 1.030 ( -0.702 -1.146 1.414) 1.951 1.068 ( -0.328 -1.332 -4.305) 4.519 1.105 ( 2.973 -0.901 -0.035) 3.107 1.132 ( 1.453 -3.585 -0.454) 3.895 1.153 ( 2.470 -0.481 -1.064) 2.732 1.164 ( 0.167 1.347 -0.531) 1.457 1.191 ( -0.801 1.627 -1.258) 2.207 1.219 ( -0.151 2.156 -1.208) 2.476 1.233 ( -0.293 1.363 1.786) 2.266 1.255 ( 1.803 -0.184 -1.490) 2.346 1.273 ( 1.568 0.710 0.580) 1.817 1.292 ( -1.517 1.177 -1.447) 2.404 1.315 ( -0.052 1.339 -0.153) 1.349 1.343 ( -0.180 1.433 -0.890) 1.696 1.351 ( -0.507 1.049 1.209) 1.679 1.399 ( -0.517 0.957 1.243) 1.652 1.432 ( -1.351 -0.286 -0.153) 1.389 1.469 ( 0.562 0.742 -2.228) 2.415 1.477 ( -0.641 -0.844 -1.516) 1.849 1.503 ( 2.449 -0.129 2.623) 3.591 1.523 ( -0.891 0.723 0.802) 1.400 1.567 ( -1.189 -1.909 -2.638) 3.466 1.604 ( -0.399 -1.564 -3.867) 4.190 1.630 ( -1.217 -3.277 -2.298) 4.183 1.660 ( 1.581 -0.383 2.507) 2.988 1.684 ( -0.661 -1.758 1.470) 2.385 1.704 ( -1.313 -1.440 1.344) 2.368 1.758 ( 2.490 -1.065 -0.985) 2.882 1.801 ( 1.634 -2.280 2.525) 3.774 1.821 ( 2.891 -0.271 -0.011) 2.904 1.854 ( -0.465 -0.036 1.068) 1.165 1.879 ( -1.663 -1.957 1.116) 2.800 1.905 ( 0.245 1.095 0.660) 1.302 1.913 ( -0.244 -0.366 -0.072) 0.446 1.935 ( -1.134 -2.490 0.773) 2.843 1.949 ( -0.609 -4.658 0.750) 4.757 2.012 ( 0.668 -2.724 0.778) 2.910 2.037 ( 2.739 1.004 0.107) 2.919 2.089 ( -0.427 -2.158 0.570) 2.273 2.100 ( -0.721 -3.388 -2.323) 4.171 2.135 ( 0.400 0.975 -2.139) 2.384 2.159 ( 1.302 0.213 -0.206) 1.335 2.210 ( 0.705 0.021 1.130) 1.332 2.228 ( 0.610 3.355 -1.618) 3.774 2.301 ( -1.508 0.579 -0.472) 1.683 2.350 ( -1.866 1.985 1.118) 2.945 2.360 ( -1.101 2.442 -0.591) 2.743 2.419 ( -1.313 0.177 -0.023) 1.325 2.455 ( -0.824 -0.272 -1.060) 1.370 2.476 ( 0.573 1.100 1.079) 1.644 2.640 ( 0.261 -0.346 0.653) 0.784 2.687 ( 0.367 0.894 1.299) 1.619 2.719 ( 1.921 -1.709 -1.535) 2.995 2.742 ( 1.221 0.746 0.778) 1.629 2.773 ( -0.372 -0.278 -0.109) 0.478 2.813 ( 0.194 0.763 0.706) 1.058 3.004 ( 0.361 0.481 -0.115) 0.613 3.024 ( 0.825 0.641 0.313) 1.091 3.047 ( 0.387 -0.296 -0.341) 0.595 3.052 ( 0.541 0.207 0.014) 0.579 3.073 ( 0.101 1.479 0.271) 1.507 3.123 ( 1.016 1.056 -0.200) 1.479 3.176 ( -0.041 -1.804 0.121) 1.809 3.189 ( 0.409 -1.751 -0.118) 1.802 3.280 ( -0.001 0.182 -0.092) 0.204 3.288 ( 0.734 1.792 -0.448) 1.988 3.295 ( 0.077 0.959 0.298) 1.008 3.311 ( 0.802 1.194 0.116) 1.443 3.471 ( 0.187 2.888 -0.815) 3.007 3.507 ( 1.163 3.852 -0.371) 4.041 3.543 ( 0.024 1.859 2.027) 2.751 3.585 ( 0.784 2.056 -0.483) 2.253 3.718 ( -0.877 -1.315 -0.433) 1.639 3.737 ( -0.331 -1.288 -0.026) 1.330 3.780 ( -0.345 -1.474 -0.040) 1.514 3.799 ( -0.493 -1.787 -0.168) 1.861 5.151 ( 0.692 4.704 -0.110) 4.756 5.187 ( 2.038 5.270 -0.198) 5.654 5.386 ( 1.112 -0.974 2.958) 3.307 5.465 ( 3.171 -2.081 -1.303) 4.011 5.718 ( 0.520 -1.123 0.323) 1.279 5.725 ( 0.503 -1.076 0.010) 1.188 5.761 ( 0.329 -0.154 -0.309) 0.477 5.773 ( 0.402 -0.612 -0.245) 0.772 6.477 ( 0.013 1.044 -0.195) 1.062 6.483 ( 0.085 1.180 0.258) 1.211 6.507 ( -0.320 0.527 -0.014) 0.616 6.555 ( 1.656 0.624 -0.217) 1.783 7.158 ( -1.163 4.874 0.099) 5.011 7.171 ( -0.878 5.207 -0.028) 5.281 7.567 ( -2.130 -4.403 0.563) 4.924 7.609 ( -1.196 -5.440 -0.728) 5.617 7.888 ( 0.339 1.034 0.023) 1.088 7.959 ( 0.549 -0.849 -0.408) 1.091 7.962 ( 2.327 -0.324 0.225) 2.360 7.988 ( 1.573 -0.982 0.283) 1.876 8.342 ( -0.198 1.306 0.148) 1.329 8.356 ( 0.128 1.228 -0.310) 1.273 8.446 ( -0.661 -0.502 0.375) 0.911 8.478 ( 0.492 -0.401 -0.247) 0.681 9.113 ( -1.214 0.798 -0.008) 1.453 9.151 ( 0.322 0.155 -0.180) 0.400 9.188 ( 0.405 0.432 -0.016) 0.593 9.241 ( 1.248 0.781 -0.165) 1.482 ======================= Grid point 48 (26/33) ======================= q-point: (-0.14 0.20 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( -6.267 5.355 2.953) 8.756 0.322 ( -4.163 2.996 -0.731) 5.180 0.483 ( -1.218 0.071 2.565) 2.840 0.497 ( -1.292 3.882 -5.343) 6.730 0.609 ( -3.362 3.008 -0.518) 4.541 0.650 ( -0.453 -0.631 0.580) 0.969 0.705 ( -6.079 10.160 7.012) 13.760 0.715 ( 1.072 -0.212 3.480) 3.648 0.779 ( 2.807 -0.294 -0.420) 2.854 0.792 ( 0.875 -3.775 -2.623) 4.679 0.837 ( -0.325 -2.635 1.448) 3.024 0.851 ( 0.316 1.908 -0.378) 1.971 0.901 ( -1.717 -0.479 -0.440) 1.836 0.927 ( 0.365 -5.930 -0.154) 5.943 0.969 ( 1.711 -2.887 1.023) 3.508 1.020 ( -1.573 0.370 -4.600) 4.876 1.034 ( -0.585 -3.567 0.312) 3.628 1.059 ( 2.344 -2.385 -0.911) 3.466 1.124 ( -0.258 0.157 -0.829) 0.883 1.142 ( -2.039 1.323 2.225) 3.295 1.164 ( 0.366 0.809 -1.825) 2.029 1.185 ( 2.332 0.969 -0.392) 2.555 1.197 ( 0.372 -0.328 -1.418) 1.503 1.214 ( 2.323 1.812 0.932) 3.090 1.238 ( -0.193 1.598 -1.829) 2.436 1.252 ( 0.087 1.594 -0.493) 1.671 1.292 ( 0.999 0.759 -0.741) 1.456 1.309 ( 1.059 0.829 -0.829) 1.580 1.319 ( 0.056 0.744 1.437) 1.619 1.345 ( 0.502 0.628 0.128) 0.814 1.360 ( -0.538 -0.302 1.127) 1.285 1.371 ( -1.375 -0.302 0.734) 1.588 1.416 ( 0.071 -0.957 -0.372) 1.030 1.437 ( -2.448 1.137 2.512) 3.687 1.473 ( 0.596 -1.722 -1.108) 2.132 1.510 ( -1.517 -1.443 -0.746) 2.223 1.523 ( -1.047 -0.584 1.045) 1.590 1.557 ( 1.224 -0.891 -3.852) 4.139 1.583 ( 1.126 0.126 -2.787) 3.009 1.622 ( 0.510 -2.169 -1.437) 2.652 1.680 ( -1.236 -0.938 1.150) 1.932 1.685 ( -0.082 -1.342 2.157) 2.542 1.714 ( 2.439 -1.284 2.975) 4.055 1.787 ( 0.449 0.454 0.408) 0.758 1.817 ( 0.259 -3.151 1.139) 3.361 1.835 ( -1.756 -1.607 1.969) 3.089 1.867 ( 0.606 -0.881 -0.667) 1.260 1.878 ( 0.747 -1.542 0.546) 1.799 1.883 ( -1.726 -1.429 0.818) 2.386 1.919 ( 0.117 0.072 0.421) 0.443 1.928 ( -0.122 -2.575 0.738) 2.682 1.939 ( -0.343 -3.941 -0.596) 4.000 2.014 ( -0.686 -2.393 0.846) 2.629 2.064 ( -0.173 -1.753 -3.866) 4.248 2.084 ( -0.653 -1.647 0.435) 1.825 2.085 ( 1.086 -0.172 -0.301) 1.140 2.139 ( 0.709 1.293 0.028) 1.475 2.184 ( 1.102 -0.655 -0.521) 1.383 2.225 ( 0.768 1.268 0.680) 1.631 2.237 ( 0.761 2.237 -0.394) 2.396 2.279 ( -1.140 -0.370 0.759) 1.419 2.322 ( -1.819 0.353 -0.438) 1.904 2.339 ( 0.206 3.343 -1.140) 3.538 2.390 ( -1.449 0.469 -0.109) 1.527 2.444 ( 0.089 0.447 -0.223) 0.508 2.495 ( 1.072 2.859 -0.760) 3.147 2.655 ( 1.085 0.158 0.623) 1.262 2.701 ( 0.249 1.113 0.787) 1.385 2.744 ( 1.266 -2.747 -0.109) 3.027 2.755 ( -0.025 1.042 0.402) 1.117 2.771 ( -0.108 0.121 -0.094) 0.188 2.810 ( -0.981 -0.262 0.793) 1.288 3.014 ( 0.649 0.443 0.215) 0.815 3.035 ( 0.215 0.411 0.048) 0.466 3.055 ( 0.138 -1.202 0.502) 1.310 3.060 ( 0.556 0.504 -0.723) 1.042 3.083 ( 0.679 1.355 0.391) 1.565 3.132 ( 0.011 0.063 -0.584) 0.588 3.174 ( -0.212 -1.549 0.433) 1.622 3.192 ( 0.055 -2.436 -0.261) 2.450 3.281 ( 0.089 0.662 -0.197) 0.696 3.297 ( 0.387 1.433 -0.644) 1.618 3.308 ( 0.909 1.611 -0.057) 1.851 3.328 ( 0.863 1.200 -0.249) 1.498 3.479 ( 1.003 2.814 -0.471) 3.024 3.538 ( 2.206 2.218 -0.405) 3.154 3.554 ( 0.241 3.017 1.034) 3.198 3.594 ( 0.365 2.112 -0.530) 2.208 3.700 ( -0.856 -0.819 0.294) 1.221 3.729 ( -0.335 -1.006 -0.475) 1.161 3.776 ( -0.185 -1.303 0.138) 1.324 3.785 ( -0.582 -1.514 -0.431) 1.678 5.169 ( 1.093 5.787 0.212) 5.893 5.228 ( 2.247 6.420 -2.659) 7.303 5.442 ( 3.020 -1.877 5.395) 6.461 5.516 ( 2.275 -1.999 -0.740) 3.117 5.733 ( 0.604 -1.378 1.135) 1.885 5.736 ( 0.420 -1.556 0.390) 1.659 5.776 ( 1.411 -1.338 -0.163) 1.952 5.781 ( 0.855 -1.610 -0.595) 1.918 6.483 ( 0.533 1.506 -0.024) 1.598 6.489 ( 0.705 2.026 0.355) 2.175 6.500 ( -0.460 1.096 -0.042) 1.190 6.584 ( 1.386 0.642 -1.772) 2.339 7.137 ( -0.916 4.651 0.149) 4.743 7.153 ( -0.907 5.202 -0.283) 5.288 7.530 ( -1.758 -4.171 0.625) 4.570 7.566 ( -2.701 -5.060 -1.474) 5.922 7.915 ( 2.045 0.007 3.481) 4.037 7.966 ( 0.603 -0.579 0.209) 0.862 8.003 ( 1.100 -0.671 -0.033) 1.289 8.017 ( 1.662 -1.491 -0.708) 2.342 8.337 ( -0.148 1.015 -0.274) 1.062 8.369 ( 1.423 0.432 0.326) 1.522 8.431 ( -1.002 -0.425 -0.041) 1.089 8.476 ( -0.979 -1.166 -0.319) 1.555 9.103 ( 0.446 2.092 0.115) 2.142 9.160 ( 0.808 0.693 -1.033) 1.483 9.202 ( 1.143 1.518 0.022) 1.900 9.252 ( -0.050 1.528 -0.739) 1.698 ======================= Grid point 49 (27/33) ======================= q-point: ( 0.00 0.40 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 2.664 8.155 3.635) 9.317 0.443 ( -3.671 5.604 0.365) 6.710 0.531 ( -1.170 5.310 -0.753) 5.489 0.560 ( 0.867 0.125 -0.793) 1.182 0.597 ( 1.536 1.837 -1.513) 2.833 0.602 ( -0.603 -7.941 -0.059) 7.964 0.687 ( -0.276 -4.328 -0.554) 4.372 0.704 ( 0.667 -5.157 -1.811) 5.506 0.785 ( -3.773 0.294 2.314) 4.436 0.803 ( -2.357 0.008 3.350) 4.096 0.825 ( 2.632 5.516 -0.125) 6.113 0.861 ( 1.529 2.453 -1.813) 3.412 0.905 ( 2.398 0.269 -0.209) 2.422 0.915 ( 1.448 1.539 1.840) 2.802 0.956 ( 1.335 -0.725 -0.893) 1.762 0.976 ( -2.000 1.285 -1.715) 2.931 1.001 ( -2.484 -1.059 2.462) 3.655 1.050 ( 3.777 -1.771 -1.682) 4.498 1.114 ( -1.085 1.609 -0.644) 2.045 1.141 ( -1.034 -0.533 -1.351) 1.782 1.183 ( -0.140 -0.571 2.799) 2.860 1.189 ( -0.818 -0.457 -0.588) 1.106 1.209 ( -0.207 -0.316 -2.147) 2.180 1.225 ( 0.417 -0.776 -1.275) 1.550 1.254 ( 0.676 1.706 1.080) 2.129 1.278 ( -1.290 0.543 -1.032) 1.739 1.307 ( -0.559 1.808 1.444) 2.381 1.328 ( -0.555 0.210 0.835) 1.025 1.335 ( 0.337 -0.983 0.548) 1.174 1.346 ( 0.022 1.686 -0.032) 1.686 1.374 ( 0.597 -0.738 -0.642) 1.145 1.385 ( 0.796 -3.114 -0.476) 3.249 1.416 ( -0.216 4.689 1.904) 5.066 1.456 ( 0.993 -0.393 -0.670) 1.261 1.460 ( 1.096 -0.633 -0.858) 1.529 1.464 ( -1.385 0.472 -1.651) 2.207 1.486 ( 1.204 0.669 -0.654) 1.525 1.501 ( -0.480 0.482 -1.107) 1.299 1.606 ( -2.507 -0.099 1.316) 2.833 1.631 ( 0.667 -3.228 -0.515) 3.337 1.645 ( -0.146 -2.049 0.869) 2.231 1.656 ( 0.633 -1.783 -0.855) 2.076 1.687 ( 0.048 -3.417 2.453) 4.206 1.712 ( 0.212 -5.167 0.379) 5.185 1.800 ( -0.285 0.163 1.101) 1.149 1.819 ( -1.545 0.426 0.305) 1.631 1.825 ( 1.485 -0.705 0.106) 1.647 1.828 ( -0.763 -0.667 -1.520) 1.827 1.859 ( -0.496 -0.781 0.582) 1.093 1.863 ( 0.220 -0.877 0.238) 0.935 1.884 ( 0.294 -1.180 0.422) 1.287 1.899 ( 0.541 -2.104 -0.539) 2.239 1.991 ( -0.040 0.922 0.048) 0.925 2.021 ( 0.924 -1.803 -2.545) 3.253 2.088 ( 0.087 1.383 1.014) 1.717 2.101 ( 0.095 0.430 -0.119) 0.456 2.182 ( -0.261 0.775 0.315) 0.876 2.192 ( 0.624 0.970 -0.608) 1.304 2.231 ( 0.021 -0.746 1.375) 1.565 2.242 ( -0.920 -0.971 0.268) 1.364 2.289 ( -0.327 -0.167 0.877) 0.951 2.292 ( 0.444 -0.250 0.606) 0.792 2.386 ( 0.372 1.658 -0.507) 1.773 2.392 ( -0.442 0.623 -1.072) 1.316 2.521 ( 1.025 4.783 2.646) 5.562 2.576 ( -1.117 4.161 -3.241) 5.391 2.642 ( 0.946 -3.990 1.779) 4.470 2.675 ( -1.115 -3.092 -1.821) 3.757 2.747 ( 0.037 0.725 1.540) 1.702 2.769 ( -0.596 0.126 -0.385) 0.721 2.771 ( 0.306 0.246 -0.066) 0.398 2.782 ( 0.332 0.556 -0.516) 0.827 3.030 ( -0.088 0.209 0.346) 0.414 3.038 ( -0.065 -0.390 0.316) 0.506 3.046 ( 0.240 0.395 -0.632) 0.783 3.061 ( 0.242 -0.878 -1.380) 1.653 3.116 ( -0.248 0.885 0.224) 0.946 3.122 ( -0.101 0.242 -0.444) 0.515 3.159 ( -0.116 -0.092 1.040) 1.050 3.165 ( 0.050 -0.619 0.381) 0.729 3.303 ( 0.172 0.790 0.519) 0.961 3.313 ( 0.120 -0.042 0.267) 0.295 3.328 ( -0.260 0.380 -1.029) 1.127 3.337 ( -0.158 -0.473 -1.180) 1.281 3.544 ( 0.182 1.521 1.875) 2.421 3.563 ( 0.060 -0.298 1.237) 1.273 3.610 ( -0.306 2.149 -0.823) 2.322 3.630 ( 0.039 0.630 -1.649) 1.765 3.708 ( 0.353 1.219 0.362) 1.320 3.713 ( -0.143 0.635 -0.182) 0.676 3.744 ( -0.109 -1.668 0.145) 1.678 3.747 ( 0.185 -1.894 -0.215) 1.915 5.322 ( 0.259 5.740 1.048) 5.841 5.348 ( -0.233 4.870 -1.792) 5.195 5.426 ( -0.198 -3.523 2.679) 4.430 5.465 ( 0.115 -4.689 -1.544) 4.938 5.716 ( -0.304 -0.298 0.236) 0.487 5.720 ( 0.386 -0.777 -0.191) 0.888 5.746 ( -0.210 -0.939 0.343) 1.022 5.753 ( 0.171 -1.293 -0.369) 1.355 6.517 ( -0.111 1.088 0.366) 1.154 6.521 ( -0.033 0.914 0.038) 0.915 6.550 ( 0.141 0.993 0.774) 1.267 6.573 ( 0.041 -1.026 -1.538) 1.849 7.258 ( 0.222 7.052 0.670) 7.088 7.272 ( -0.301 7.208 -0.880) 7.267 7.404 ( 0.202 -6.474 0.782) 6.524 7.419 ( -0.221 -6.390 -0.789) 6.442 7.956 ( 0.725 0.299 2.123) 2.263 7.969 ( 0.581 -0.750 1.178) 1.513 7.988 ( -0.689 -0.336 -1.277) 1.489 7.994 ( -0.448 -0.955 -1.274) 1.654 8.372 ( 0.328 1.454 0.364) 1.535 8.381 ( -0.481 0.842 -0.588) 1.134 8.409 ( 0.169 -1.206 0.316) 1.259 8.414 ( -0.037 -1.829 -0.196) 1.840 9.148 ( 0.120 0.733 0.690) 1.014 9.159 ( -0.173 -0.344 -0.355) 0.523 9.257 ( -0.304 0.742 -0.191) 0.824 9.261 ( 0.384 0.327 -0.752) 0.906 ======================= Grid point 50 (28/33) ======================= q-point: ( 0.14 0.40 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -3.716 5.324 0.046) 6.493 0.446 ( -0.681 0.893 1.656) 2.001 0.513 ( -1.855 2.696 0.412) 3.298 0.564 ( 0.842 1.621 -2.370) 2.992 0.590 ( 2.843 5.471 -0.755) 6.212 0.641 ( 0.505 -3.668 -0.409) 3.725 0.668 ( 1.692 -6.850 1.823) 7.288 0.726 ( -2.912 -0.593 0.886) 3.101 0.761 ( 1.533 -3.546 0.243) 3.871 0.771 ( 0.023 -0.395 0.943) 1.023 0.855 ( -2.147 3.503 -3.207) 5.212 0.888 ( 1.874 1.326 -0.319) 2.318 0.913 ( 0.426 2.330 1.948) 3.067 0.931 ( 0.859 3.317 3.876) 5.173 0.946 ( -0.898 -0.356 1.019) 1.404 0.983 ( 0.817 -1.961 -1.209) 2.444 1.004 ( 2.237 -1.686 -3.858) 4.768 1.080 ( -0.477 -1.821 -2.919) 3.473 1.092 ( -0.609 -0.462 0.488) 0.907 1.122 ( -0.771 -0.967 -0.125) 1.243 1.154 ( -1.580 1.546 0.500) 2.266 1.187 ( -0.668 -1.054 1.237) 1.757 1.202 ( -0.423 1.945 1.289) 2.371 1.238 ( 0.352 1.763 0.373) 1.836 1.257 ( -0.288 -0.227 0.482) 0.606 1.287 ( -0.301 1.780 -0.435) 1.857 1.298 ( 1.622 0.861 0.161) 1.844 1.332 ( -0.277 0.251 1.286) 1.340 1.336 ( -0.422 0.975 0.148) 1.073 1.368 ( 0.812 -1.641 -0.970) 2.071 1.383 ( 1.545 -0.414 1.564) 2.237 1.400 ( 0.486 -1.681 -0.624) 1.858 1.411 ( 0.089 2.823 -1.641) 3.267 1.437 ( 0.979 0.331 -3.989) 4.120 1.452 ( 0.240 1.787 -1.546) 2.375 1.484 ( 1.069 1.219 1.885) 2.486 1.508 ( 0.295 -0.675 1.300) 1.494 1.522 ( 1.544 -1.508 -1.318) 2.529 1.543 ( -2.617 1.219 0.432) 2.919 1.594 ( -3.029 -3.355 -0.614) 4.562 1.643 ( -0.584 -1.196 1.388) 1.923 1.682 ( 1.185 -2.260 -0.118) 2.555 1.700 ( 0.113 -4.484 1.996) 4.909 1.709 ( -0.347 -3.752 0.561) 3.810 1.790 ( -0.180 -0.248 -0.609) 0.681 1.806 ( -0.233 -0.096 -0.763) 0.804 1.812 ( -0.904 -1.174 1.231) 1.926 1.827 ( -0.841 -1.817 0.903) 2.197 1.857 ( 0.313 -0.532 -0.160) 0.637 1.874 ( 0.932 -1.272 0.016) 1.577 1.908 ( 0.357 -0.631 -0.088) 0.731 1.911 ( 1.594 -0.594 -0.660) 1.825 1.991 ( 0.122 0.661 -0.268) 0.723 2.025 ( 0.475 -2.259 -2.491) 3.396 2.091 ( -0.764 1.713 1.419) 2.352 2.104 ( -0.132 0.423 -0.748) 0.870 2.166 ( -1.891 1.793 0.689) 2.696 2.208 ( 1.593 0.955 -1.708) 2.523 2.222 ( -1.840 -2.171 2.454) 3.758 2.233 ( 0.274 -0.596 -0.234) 0.697 2.294 ( 0.752 1.032 0.182) 1.289 2.318 ( 1.806 -0.909 0.527) 2.090 2.382 ( 0.239 1.334 -0.621) 1.491 2.396 ( 0.666 0.114 -0.156) 0.694 2.531 ( -1.283 5.271 -2.219) 5.861 2.545 ( -0.230 4.619 2.142) 5.097 2.640 ( -1.370 -3.325 -1.624) 3.946 2.654 ( -0.792 -3.758 1.926) 4.296 2.740 ( -0.210 1.395 0.438) 1.477 2.767 ( -0.066 -0.795 0.316) 0.858 2.783 ( 0.449 0.756 -0.381) 0.958 2.796 ( 0.766 0.033 -0.161) 0.783 3.025 ( -0.404 0.367 -0.065) 0.550 3.034 ( -0.323 -0.451 0.225) 0.599 3.046 ( -0.032 0.361 -0.472) 0.594 3.058 ( -0.111 -0.648 -1.025) 1.217 3.108 ( -0.428 1.184 0.639) 1.412 3.126 ( 0.395 -0.292 0.082) 0.498 3.154 ( -0.633 -0.217 0.597) 0.897 3.165 ( -0.349 -0.809 0.108) 0.887 3.305 ( -0.315 0.833 0.644) 1.099 3.308 ( -0.416 0.718 -0.940) 1.254 3.322 ( -0.331 -0.159 0.676) 0.769 3.325 ( -0.600 -0.396 -0.817) 1.088 3.545 ( -0.604 1.889 0.501) 2.045 3.563 ( -0.283 0.269 0.420) 0.574 3.605 ( -0.286 2.196 0.593) 2.292 3.626 ( 0.120 0.864 -1.208) 1.490 3.707 ( -0.184 0.525 -0.372) 0.669 3.716 ( 0.250 0.581 0.116) 0.643 3.741 ( -0.139 -1.962 0.044) 1.967 3.750 ( 0.193 -1.736 -0.214) 1.759 5.313 ( -1.534 5.668 0.906) 5.941 5.319 ( -1.865 5.303 -1.238) 5.756 5.407 ( -2.712 -3.786 2.530) 5.300 5.437 ( -1.972 -4.483 -1.856) 5.238 5.707 ( -0.590 0.032 0.089) 0.598 5.721 ( -0.201 -1.209 -0.067) 1.227 5.747 ( 0.116 -0.432 0.175) 0.480 5.757 ( 0.281 -1.045 -0.271) 1.116 6.510 ( -0.627 1.083 0.247) 1.275 6.519 ( -0.313 0.457 0.285) 0.623 6.536 ( -1.136 1.567 -0.172) 1.943 6.567 ( -0.494 -1.022 -0.556) 1.264 7.275 ( 0.973 7.339 -0.796) 7.446 7.277 ( 1.238 7.165 0.844) 7.320 7.425 ( 1.487 -6.620 0.624) 6.813 7.429 ( 1.438 -6.777 -0.616) 6.955 7.952 ( -1.726 0.299 -0.678) 1.878 7.962 ( -1.304 -0.550 -0.883) 1.668 7.976 ( -0.299 -0.532 1.050) 1.215 7.978 ( -0.666 -0.819 0.547) 1.189 8.375 ( 0.305 2.026 -0.251) 2.064 8.384 ( 0.265 1.259 0.280) 1.316 8.409 ( 0.470 -1.144 0.060) 1.238 8.431 ( 1.032 -2.605 -0.098) 2.803 9.142 ( -0.697 0.906 0.076) 1.145 9.153 ( -0.325 -0.203 0.146) 0.410 9.235 ( -1.384 1.540 -0.164) 2.077 9.259 ( -0.712 -0.618 -0.329) 0.999 ======================= Grid point 51 (29/33) ======================= q-point: ( 0.29 0.40 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 0.025 4.468 1.102) 4.602 0.436 ( -0.203 -4.796 0.237) 4.806 0.500 ( -0.361 6.716 -2.121) 7.052 0.556 ( 1.492 0.826 -0.326) 1.736 0.630 ( 1.116 -0.699 -0.618) 1.455 0.647 ( -1.818 0.930 2.092) 2.923 0.698 ( -1.242 -3.379 0.198) 3.606 0.712 ( 1.745 -6.270 1.169) 6.613 0.763 ( 2.837 0.517 -0.725) 2.973 0.804 ( 2.852 -2.442 -0.175) 3.758 0.855 ( -1.594 1.370 1.066) 2.357 0.874 ( 1.623 4.771 -0.951) 5.128 0.916 ( -1.521 -1.429 2.405) 3.184 0.945 ( 0.770 -0.569 0.651) 1.158 0.967 ( -1.645 -1.481 -1.967) 2.962 0.997 ( 1.821 3.297 1.771) 4.162 1.000 ( -0.385 -2.422 -3.469) 4.248 1.067 ( -2.358 -0.634 -0.565) 2.506 1.077 ( -0.441 0.690 -0.164) 0.835 1.095 ( -0.666 -1.396 3.152) 3.511 1.137 ( -0.291 -0.116 -1.397) 1.431 1.157 ( -0.732 -0.570 -0.083) 0.931 1.217 ( -0.157 0.539 -0.098) 0.570 1.234 ( -1.630 0.784 0.227) 1.823 1.252 ( 1.305 1.921 0.348) 2.348 1.276 ( -1.003 0.622 0.004) 1.180 1.307 ( -0.953 0.035 -1.142) 1.488 1.330 ( -1.586 1.241 1.420) 2.464 1.338 ( 0.497 -0.187 0.078) 0.537 1.365 ( 0.225 0.347 0.854) 0.949 1.381 ( -0.295 0.314 0.687) 0.811 1.400 ( 0.756 -0.454 -2.548) 2.696 1.432 ( 0.384 1.536 -1.028) 1.888 1.445 ( -0.170 1.426 -0.970) 1.733 1.492 ( -1.110 -2.448 -2.730) 3.831 1.496 ( -0.828 1.544 1.805) 2.515 1.508 ( 3.923 -0.100 2.593) 4.703 1.513 ( 2.055 0.448 -1.102) 2.374 1.556 ( -0.328 -0.403 1.552) 1.637 1.570 ( 2.671 -2.289 -1.395) 3.784 1.644 ( 0.393 1.030 0.456) 1.193 1.685 ( -0.855 -2.065 -0.022) 2.235 1.705 ( -0.120 -2.470 1.889) 3.112 1.723 ( 0.961 -1.825 -0.106) 2.066 1.770 ( -1.914 0.414 0.027) 1.958 1.791 ( -1.350 -1.631 0.003) 2.117 1.811 ( 1.361 -2.748 -0.371) 3.089 1.837 ( 1.564 -3.759 -0.163) 4.075 1.871 ( 0.928 0.171 0.078) 0.947 1.891 ( 0.750 -1.051 0.375) 1.345 1.912 ( 0.607 0.304 -1.011) 1.218 1.929 ( 0.640 -0.326 -0.780) 1.060 1.992 ( -0.058 -0.595 -0.691) 0.913 2.016 ( -0.261 -2.541 -2.228) 3.389 2.058 ( -3.171 2.331 1.850) 4.348 2.087 ( -1.383 -0.758 -0.753) 1.748 2.128 ( -2.320 2.973 2.904) 4.760 2.194 ( -2.289 -2.313 3.717) 4.941 2.225 ( 0.849 0.634 -3.878) 4.020 2.236 ( 0.549 -0.206 -1.823) 1.915 2.325 ( 2.216 2.005 0.716) 3.073 2.361 ( 2.314 -1.334 0.687) 2.758 2.398 ( 1.351 1.400 0.108) 1.949 2.418 ( 1.691 -0.439 -0.259) 1.767 2.510 ( -0.300 4.994 -1.308) 5.171 2.535 ( -1.433 4.237 1.136) 4.614 2.615 ( -0.896 -3.344 -0.444) 3.490 2.636 ( -1.303 -2.909 0.903) 3.313 2.743 ( 0.098 1.748 0.536) 1.831 2.755 ( -1.224 0.664 -0.391) 1.446 2.779 ( -0.643 -0.225 -0.706) 0.981 2.801 ( -0.256 -1.445 0.408) 1.523 3.018 ( -0.140 0.646 -0.241) 0.703 3.031 ( -0.018 -0.517 0.060) 0.521 3.040 ( -0.502 0.515 -0.331) 0.792 3.049 ( -0.465 -0.329 -0.439) 0.719 3.107 ( -0.068 1.405 1.024) 1.740 3.131 ( -0.130 0.028 -0.026) 0.136 3.147 ( -0.259 -1.198 0.623) 1.375 3.153 ( -0.655 -0.957 -0.322) 1.203 3.295 ( -0.532 0.872 0.014) 1.022 3.303 ( -0.150 0.826 0.165) 0.856 3.310 ( -0.507 -0.304 -0.526) 0.792 3.316 ( -0.512 -0.141 0.515) 0.740 3.537 ( -0.005 2.380 -0.304) 2.399 3.559 ( -0.223 0.701 0.124) 0.746 3.600 ( -0.536 2.589 0.872) 2.784 3.621 ( -0.233 1.418 -0.753) 1.622 3.703 ( -0.083 -0.178 -0.158) 0.252 3.720 ( 0.226 -0.336 -0.528) 0.665 3.739 ( -0.169 -1.900 0.558) 1.988 3.754 ( 0.350 -1.921 -0.296) 1.975 5.276 ( -2.173 5.060 -0.212) 5.511 5.282 ( -1.705 5.421 0.153) 5.685 5.360 ( -2.890 -3.483 2.137) 5.005 5.390 ( -1.846 -4.065 -1.922) 4.861 5.698 ( -0.353 0.270 0.166) 0.475 5.715 ( -0.315 -1.243 -0.116) 1.288 5.750 ( 0.110 0.027 0.101) 0.151 5.760 ( 0.146 -0.755 -0.266) 0.814 6.499 ( -0.538 1.063 0.255) 1.219 6.511 ( -0.569 -0.015 0.165) 0.592 6.521 ( -0.352 1.516 -0.165) 1.566 6.549 ( -1.036 -0.890 -0.315) 1.401 7.297 ( 1.412 7.519 -0.595) 7.673 7.304 ( 1.078 7.440 0.683) 7.549 7.456 ( 1.753 -7.204 -0.845) 7.463 7.460 ( 1.312 -7.033 0.915) 7.212 7.917 ( -1.294 0.794 -0.692) 1.669 7.936 ( -1.013 -0.964 -0.365) 1.445 7.960 ( -1.390 -0.019 0.316) 1.425 7.967 ( -0.937 -0.717 0.462) 1.267 8.384 ( 0.520 2.063 -0.151) 2.132 8.390 ( 0.480 2.326 0.069) 2.376 8.423 ( 0.617 -1.501 0.380) 1.667 8.444 ( 0.456 -2.508 -0.244) 2.561 9.137 ( 0.263 0.949 -0.034) 0.985 9.148 ( -0.130 -0.201 0.130) 0.273 9.208 ( -1.339 1.267 -0.093) 1.846 9.235 ( -1.644 -0.975 -0.023) 1.912 ======================= Grid point 52 (30/33) ======================= q-point: ( 0.43 0.40 -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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 2.395 5.901 -0.000) 6.368 0.428 ( -0.443 4.384 -3.306) 5.509 0.513 ( 2.935 -4.648 -0.862) 5.565 0.554 ( -2.313 -3.340 0.460) 4.089 0.606 ( 0.412 1.332 0.256) 1.417 0.665 ( -1.420 -3.379 -0.027) 3.665 0.715 ( 2.689 -0.654 4.832) 5.568 0.742 ( 0.766 -2.872 2.423) 3.835 0.823 ( 1.377 0.079 -0.724) 1.558 0.829 ( 0.799 -0.405 -0.567) 1.060 0.853 ( 1.774 0.336 -1.035) 2.081 0.886 ( -0.771 -0.455 1.871) 2.074 0.916 ( -1.688 0.257 -0.888) 1.924 0.928 ( 0.769 0.983 0.742) 1.452 0.945 ( 0.384 -2.256 -3.496) 4.178 0.978 ( -2.730 -2.606 0.739) 3.846 0.992 ( -2.703 0.750 0.144) 2.809 1.003 ( -0.695 1.052 -1.506) 1.964 1.063 ( -1.288 -0.132 2.877) 3.155 1.118 ( 1.017 -2.130 0.708) 2.464 1.132 ( 0.649 2.382 -0.037) 2.469 1.162 ( -0.169 -0.033 -0.159) 0.234 1.197 ( -0.286 1.067 -0.273) 1.138 1.242 ( 1.964 -0.742 0.526) 2.164 1.252 ( -1.049 0.564 -1.195) 1.687 1.272 ( 0.097 -0.542 -1.260) 1.375 1.286 ( -0.732 2.179 -0.004) 2.299 1.296 ( -1.435 2.662 -0.070) 3.025 1.344 ( 0.072 -1.173 -0.421) 1.248 1.362 ( -0.685 1.019 1.533) 1.965 1.373 ( -0.861 -2.134 -0.928) 2.481 1.406 ( 1.121 0.474 -1.765) 2.144 1.430 ( -1.253 -1.206 -0.314) 1.768 1.435 ( 0.183 0.188 -2.605) 2.618 1.458 ( 0.443 -0.611 1.356) 1.552 1.492 ( -0.261 -1.834 -1.271) 2.247 1.556 ( -0.893 2.300 4.281) 4.941 1.560 ( 2.761 2.048 0.465) 3.469 1.611 ( 3.699 -1.399 2.118) 4.486 1.625 ( 3.040 -1.936 0.989) 3.737 1.634 ( -2.517 0.388 0.550) 2.605 1.671 ( 0.903 -2.031 -1.319) 2.585 1.707 ( -0.351 -0.507 -0.602) 0.862 1.718 ( -0.809 0.707 -0.813) 1.347 1.750 ( -0.316 2.367 -0.279) 2.405 1.767 ( -0.765 0.002 -1.695) 1.860 1.830 ( 0.203 -3.563 0.662) 3.629 1.866 ( 1.173 -4.481 -2.229) 5.141 1.887 ( 0.667 0.463 1.175) 1.428 1.900 ( 0.378 0.281 1.134) 1.228 1.932 ( 0.301 -0.495 -1.236) 1.365 1.940 ( 1.955 -0.515 -1.145) 2.324 1.975 ( -0.735 -0.079 -1.137) 1.357 1.991 ( -2.465 -0.120 0.206) 2.476 2.020 ( -0.265 -0.979 0.751) 1.262 2.044 ( -2.342 -2.080 -0.582) 3.186 2.115 ( -0.871 2.642 4.777) 5.528 2.174 ( -1.488 -2.229 4.348) 5.107 2.218 ( 0.681 1.027 -4.626) 4.787 2.238 ( 0.750 -0.468 -3.226) 3.345 2.372 ( 1.882 2.035 1.233) 3.034 2.399 ( 0.841 -0.232 0.904) 1.256 2.425 ( 1.089 0.822 0.121) 1.370 2.443 ( 0.832 -0.595 -0.725) 1.254 2.501 ( -0.471 4.345 -0.103) 4.372 2.510 ( -0.881 4.277 -0.211) 4.372 2.599 ( -0.952 -3.100 1.431) 3.544 2.622 ( -0.077 -3.486 -0.945) 3.613 2.728 ( -1.136 1.765 0.447) 2.146 2.742 ( -0.426 2.307 -0.998) 2.550 2.769 ( 0.361 -1.467 0.195) 1.523 2.792 ( -0.732 -1.766 -0.017) 1.911 3.018 ( 0.117 0.805 -0.137) 0.825 3.027 ( -0.566 0.714 -0.451) 1.017 3.034 ( 0.178 -0.429 0.167) 0.493 3.040 ( -0.116 -0.439 -0.340) 0.567 3.111 ( -0.247 1.445 1.271) 1.940 3.125 ( -0.043 0.742 -0.486) 0.888 3.144 ( -0.143 -1.102 -0.013) 1.111 3.145 ( -0.218 -1.677 0.348) 1.727 3.288 ( -0.268 0.941 0.433) 1.070 3.299 ( -0.153 0.427 -0.519) 0.689 3.306 ( 0.083 -0.149 -0.021) 0.172 3.309 ( -0.322 -0.093 0.153) 0.368 3.541 ( 0.304 2.291 0.147) 2.316 3.555 ( -0.241 1.366 -0.110) 1.391 3.594 ( -0.432 2.931 0.940) 3.109 3.613 ( -0.032 1.702 -0.961) 1.955 3.704 ( 0.133 -0.806 0.091) 0.822 3.717 ( -0.186 -1.294 -0.739) 1.502 3.743 ( 0.253 -1.512 0.766) 1.714 3.757 ( 0.085 -2.027 -0.333) 2.055 5.244 ( -1.146 4.397 0.826) 4.618 5.259 ( -0.437 5.498 -0.867) 5.583 5.326 ( -1.494 -3.328 2.015) 4.167 5.360 ( -0.373 -3.787 -1.884) 4.246 5.696 ( -0.004 0.162 0.382) 0.415 5.709 ( -0.237 -0.966 -0.327) 1.047 5.752 ( 0.063 0.056 0.169) 0.189 5.760 ( -0.003 -0.563 -0.343) 0.659 6.494 ( -0.131 0.890 0.363) 0.969 6.503 ( -0.269 0.214 -0.122) 0.365 6.518 ( 0.018 0.564 0.167) 0.589 6.531 ( -0.551 -0.412 -0.411) 0.801 7.317 ( 0.715 7.713 -0.181) 7.748 7.318 ( 0.317 7.607 0.198) 7.617 7.478 ( 0.198 -7.253 0.612) 7.281 7.480 ( 1.021 -7.439 -0.539) 7.528 7.904 ( -0.019 0.915 0.352) 0.981 7.925 ( -0.224 -1.013 0.287) 1.077 7.935 ( -0.911 0.407 -0.473) 1.104 7.949 ( -0.805 -0.912 -0.365) 1.270 8.391 ( 0.225 2.170 0.210) 2.192 8.399 ( 0.290 2.393 -0.297) 2.429 8.433 ( 0.255 -1.526 0.558) 1.645 8.447 ( 0.031 -1.828 -0.404) 1.872 9.148 ( 0.497 0.546 0.066) 0.742 9.151 ( 0.485 0.117 -0.050) 0.502 9.188 ( -0.412 0.335 -0.046) 0.533 9.202 ( -1.566 -0.803 0.052) 1.760 ======================= Grid point 53 (31/33) ======================= q-point: (-0.43 0.40 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -1.429 5.475 -0.132) 5.660 0.446 ( 3.798 6.249 -4.967) 8.840 0.495 ( -3.202 -4.676 0.579) 5.697 0.569 ( 2.096 -3.132 -0.233) 3.776 0.633 ( -0.594 -0.615 -1.751) 1.948 0.656 ( 4.046 -3.055 0.310) 5.079 0.751 ( -2.017 1.001 5.825) 6.245 0.769 ( -0.571 -1.555 2.408) 2.923 0.797 ( -1.519 -0.119 -1.788) 2.349 0.812 ( -2.426 0.040 -3.640) 4.375 0.838 ( -4.242 -0.014 1.707) 4.572 0.862 ( -2.199 -2.413 4.044) 5.197 0.895 ( -0.906 0.248 0.266) 0.976 0.926 ( 0.307 -2.765 -1.077) 2.983 0.941 ( 0.570 -0.757 0.906) 1.311 0.950 ( 0.787 -0.283 -0.696) 1.088 0.991 ( 1.345 -0.509 0.975) 1.738 1.023 ( 2.286 -3.096 -2.365) 4.517 1.081 ( 2.260 3.811 2.863) 5.275 1.125 ( -0.136 1.826 -2.319) 2.955 1.141 ( -0.530 1.559 0.782) 1.823 1.162 ( 1.430 -1.269 -0.791) 2.069 1.216 ( 1.646 0.346 1.238) 2.089 1.233 ( -0.250 0.276 -2.135) 2.167 1.249 ( -1.412 0.901 0.949) 1.925 1.256 ( -0.747 0.329 -0.112) 0.825 1.278 ( -0.691 1.401 -0.426) 1.619 1.301 ( 1.958 -0.175 -0.299) 1.988 1.342 ( -0.198 -0.402 1.805) 1.859 1.355 ( 0.824 -1.355 -2.138) 2.662 1.373 ( 0.115 0.832 0.956) 1.273 1.413 ( 0.017 0.069 -0.006) 0.072 1.423 ( 1.801 -1.256 -4.091) 4.643 1.449 ( 1.444 2.495 -0.622) 2.949 1.466 ( -0.372 -3.145 -0.167) 3.171 1.489 ( 0.654 -1.995 -1.003) 2.327 1.530 ( -2.988 2.233 2.810) 4.670 1.574 ( -2.418 -1.349 4.930) 5.654 1.616 ( 0.560 2.744 -1.701) 3.277 1.654 ( -0.899 -0.600 0.961) 1.446 1.664 ( -0.813 -1.969 -1.604) 2.666 1.671 ( -0.707 -0.004 -0.453) 0.839 1.688 ( -0.918 -0.949 -0.921) 1.610 1.707 ( 1.290 -2.237 0.905) 2.736 1.751 ( 0.756 2.417 -0.598) 2.602 1.764 ( 1.905 3.216 -2.046) 4.262 1.829 ( -0.727 -3.896 1.800) 4.353 1.856 ( -1.090 -3.880 -1.842) 4.432 1.898 ( -0.206 1.128 0.344) 1.197 1.906 ( -0.399 0.748 0.595) 1.035 1.923 ( -1.411 -1.601 0.082) 2.136 1.927 ( -1.674 -0.987 -0.879) 2.132 1.959 ( -0.134 0.306 0.659) 0.739 1.994 ( 1.227 -2.102 -0.631) 2.514 2.026 ( 1.764 -0.626 0.111) 1.875 2.043 ( 1.785 -1.682 -0.276) 2.468 2.127 ( -0.018 1.843 4.717) 5.064 2.173 ( -0.486 -2.083 4.009) 4.544 2.212 ( 0.662 1.786 -5.089) 5.433 2.242 ( 1.092 -0.778 -3.030) 3.313 2.386 ( -2.193 1.682 0.210) 2.772 2.389 ( -0.985 0.915 1.432) 1.964 2.428 ( -0.791 0.118 0.239) 0.835 2.441 ( -0.600 -0.694 -0.790) 1.211 2.494 ( 0.003 4.052 0.227) 4.059 2.516 ( 1.302 4.616 -0.462) 4.818 2.594 ( -0.160 -3.007 1.372) 3.309 2.628 ( 1.102 -3.928 -0.950) 4.189 2.723 ( 0.332 2.590 0.663) 2.694 2.739 ( 0.852 1.611 -0.638) 1.931 2.776 ( -0.688 -1.202 -0.569) 1.498 2.787 ( 1.029 -1.715 0.540) 2.072 3.017 ( -0.113 0.762 -0.191) 0.794 3.023 ( 0.413 0.622 0.016) 0.747 3.036 ( 0.059 -0.260 -0.136) 0.299 3.044 ( 0.543 -0.552 -0.586) 0.971 3.108 ( -0.378 1.618 1.191) 2.044 3.129 ( 0.469 0.714 -0.461) 0.971 3.141 ( -0.216 -1.445 0.295) 1.490 3.148 ( 0.378 -1.400 0.063) 1.451 3.288 ( 0.074 0.773 0.440) 0.892 3.298 ( 0.288 0.353 -0.402) 0.608 3.306 ( 0.051 0.080 -0.068) 0.116 3.311 ( 0.435 -0.072 -0.010) 0.441 3.541 ( -0.586 2.249 0.236) 2.336 3.551 ( -0.116 1.287 0.170) 1.303 3.595 ( 0.218 3.150 0.648) 3.224 3.616 ( 0.729 1.461 -0.971) 1.900 3.708 ( 0.148 -0.896 0.242) 0.939 3.711 ( -0.103 -0.773 -0.648) 1.013 3.747 ( -0.229 -1.706 0.594) 1.821 3.756 ( -0.049 -2.159 -0.392) 2.195 5.241 ( 0.462 4.554 0.774) 4.642 5.261 ( 1.136 5.321 -0.808) 5.501 5.323 ( 0.278 -3.082 1.966) 3.666 5.362 ( 1.416 -3.964 -1.776) 4.569 5.699 ( 0.093 -0.111 0.456) 0.478 5.705 ( 0.078 -0.572 -0.377) 0.690 5.754 ( 0.000 -0.141 0.226) 0.266 5.758 ( 0.008 -0.488 -0.389) 0.624 6.496 ( 0.116 0.786 0.387) 0.884 6.501 ( 0.222 0.487 -0.189) 0.568 6.519 ( -0.090 0.426 0.191) 0.475 6.531 ( 0.724 -0.447 -0.416) 0.947 7.313 ( -0.866 7.554 0.172) 7.606 7.323 ( -0.147 7.798 -0.167) 7.801 7.471 ( -1.066 -7.235 0.393) 7.324 7.487 ( -0.140 -7.504 -0.343) 7.513 7.912 ( 0.000 1.043 -0.011) 1.043 7.923 ( 1.037 0.329 -0.059) 1.090 7.937 ( 0.022 -1.056 -0.512) 1.173 7.939 ( 0.823 -0.910 0.466) 1.313 8.393 ( -0.156 2.239 0.268) 2.261 8.396 ( -0.317 2.293 -0.352) 2.341 8.435 ( -0.361 -1.419 0.544) 1.562 8.446 ( 0.050 -1.895 -0.422) 1.942 9.148 ( -0.682 0.439 0.063) 0.813 9.150 ( -0.357 0.192 0.018) 0.406 9.189 ( 0.415 0.343 -0.085) 0.545 9.203 ( 1.670 -0.783 -0.007) 1.844 ======================= Grid point 54 (32/33) ======================= q-point: (-0.29 0.40 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 2.475 3.055 -1.585) 4.239 0.457 ( -0.113 -5.088 -0.548) 5.119 0.482 ( 1.107 9.714 -1.661) 9.917 0.570 ( -4.010 2.508 -1.202) 4.880 0.638 ( 1.797 -1.560 -1.836) 3.006 0.686 ( -0.445 -0.997 0.509) 1.204 0.718 ( -2.327 -2.074 -2.818) 4.202 0.733 ( 1.496 -6.242 -0.102) 6.420 0.748 ( -3.930 -0.400 0.765) 4.023 0.761 ( -1.741 0.643 2.164) 2.851 0.816 ( 0.083 0.594 3.241) 3.295 0.877 ( 0.357 -2.065 6.445) 6.777 0.884 ( -0.422 1.009 -0.204) 1.112 0.928 ( -0.349 0.447 -0.252) 0.621 0.944 ( 0.474 -1.915 -0.246) 1.988 0.967 ( 0.808 1.762 -0.208) 1.950 1.029 ( -0.932 -2.085 -0.885) 2.449 1.037 ( 1.098 -2.251 1.292) 2.818 1.097 ( -1.098 2.853 -1.255) 3.304 1.119 ( 1.063 1.343 1.435) 2.234 1.166 ( 3.512 1.422 -2.262) 4.412 1.188 ( 1.015 -0.520 -3.836) 4.002 1.223 ( -0.027 0.652 0.087) 0.658 1.228 ( -0.319 0.156 2.068) 2.099 1.243 ( 0.191 0.217 0.542) 0.614 1.266 ( 1.628 -1.292 -0.735) 2.205 1.298 ( 2.427 1.997 1.138) 3.342 1.315 ( 0.075 1.500 0.315) 1.535 1.346 ( -0.847 1.042 1.233) 1.823 1.370 ( 0.235 0.403 0.639) 0.791 1.378 ( 0.337 -1.229 -0.033) 1.275 1.405 ( 0.179 -0.470 -2.455) 2.506 1.417 ( -2.515 2.975 -0.655) 3.950 1.457 ( 0.353 -1.399 -0.190) 1.455 1.470 ( 0.035 -1.458 -1.993) 2.470 1.501 ( 0.975 1.724 1.283) 2.360 1.510 ( -0.879 -1.955 -0.614) 2.230 1.550 ( -0.748 -1.528 1.923) 2.567 1.580 ( -2.171 0.571 -3.078) 3.810 1.589 ( -1.956 -0.023 -3.770) 4.248 1.637 ( -0.786 0.469 1.626) 1.866 1.670 ( -0.133 -0.234 1.913) 1.932 1.684 ( -1.196 -0.754 1.635) 2.162 1.731 ( 0.085 -4.910 1.153) 5.044 1.770 ( 0.867 0.957 -0.214) 1.309 1.799 ( 1.945 -0.096 -0.731) 2.080 1.821 ( -1.551 -3.196 -0.026) 3.552 1.827 ( 0.652 -2.055 -0.585) 2.234 1.873 ( -1.627 0.494 0.386) 1.744 1.893 ( -1.273 -1.677 -0.149) 2.110 1.895 ( -1.040 -0.701 0.388) 1.313 1.917 ( 0.394 -0.620 -0.267) 0.782 1.977 ( 0.996 -0.241 1.054) 1.470 2.010 ( 0.922 -3.195 -1.758) 3.762 2.069 ( 1.570 0.723 1.093) 2.045 2.074 ( 1.750 0.474 -0.566) 1.900 2.155 ( 0.982 0.947 3.382) 3.647 2.183 ( -0.172 -1.360 2.266) 2.648 2.204 ( 0.753 2.384 -3.250) 4.100 2.251 ( 0.905 -1.454 -2.113) 2.720 2.335 ( -2.700 2.066 -0.218) 3.407 2.354 ( -2.896 -0.125 1.249) 3.157 2.409 ( -1.091 0.528 -0.443) 1.291 2.421 ( -1.042 -0.518 -0.508) 1.270 2.496 ( 0.024 4.509 0.107) 4.511 2.547 ( 1.991 4.463 -0.218) 4.892 2.602 ( 0.439 -3.109 0.693) 3.215 2.651 ( 1.462 -3.557 -0.238) 3.853 2.735 ( 0.274 2.232 0.829) 2.397 2.763 ( 0.670 0.841 -0.948) 1.434 2.769 ( 0.817 0.058 0.460) 0.939 2.803 ( 0.371 -1.668 0.115) 1.713 3.018 ( 0.247 0.721 -0.252) 0.803 3.032 ( 0.161 -0.604 0.139) 0.640 3.038 ( 0.489 0.637 -0.259) 0.843 3.052 ( 0.592 -0.451 -0.707) 1.027 3.110 ( 0.100 1.714 0.710) 1.859 3.134 ( 0.290 0.123 -0.262) 0.410 3.144 ( 0.315 -1.044 0.704) 1.298 3.153 ( 0.034 -1.487 -0.109) 1.491 3.292 ( 0.191 0.768 0.158) 0.807 3.304 ( 0.213 -0.196 0.097) 0.306 3.314 ( 0.985 0.717 -0.516) 1.323 3.323 ( 0.842 -0.071 -0.139) 0.856 3.530 ( -0.425 2.226 0.209) 2.276 3.549 ( -0.227 0.558 0.829) 1.025 3.606 ( 0.629 2.862 0.150) 2.934 3.628 ( 0.775 1.154 -0.912) 1.663 3.705 ( -0.148 0.404 -0.415) 0.598 3.712 ( 0.105 -0.481 0.241) 0.548 3.745 ( -0.085 -1.699 0.218) 1.715 3.751 ( -0.303 -2.379 -0.279) 2.415 5.264 ( 1.562 5.299 0.400) 5.539 5.295 ( 2.539 4.929 -0.576) 5.575 5.349 ( 1.548 -2.718 2.097) 3.766 5.397 ( 2.807 -4.382 -1.578) 5.438 5.702 ( 0.267 -0.074 -0.131) 0.307 5.710 ( 0.321 -0.581 0.248) 0.709 5.753 ( -0.098 -0.323 0.062) 0.343 5.757 ( -0.062 -0.681 -0.221) 0.719 6.501 ( 0.400 0.968 0.148) 1.058 6.509 ( 0.580 0.552 0.160) 0.817 6.521 ( 0.308 1.168 -0.081) 1.211 6.549 ( 1.254 -1.075 -0.339) 1.686 7.290 ( -1.475 7.335 0.153) 7.483 7.312 ( -0.947 7.694 -0.146) 7.753 7.444 ( -1.805 -7.033 0.350) 7.270 7.472 ( -1.229 -7.377 -0.366) 7.488 7.913 ( 0.515 1.250 -0.392) 1.407 7.937 ( 0.512 -1.077 -0.556) 1.316 7.957 ( 1.883 -0.008 0.535) 1.958 7.967 ( 1.502 -0.884 0.494) 1.812 8.384 ( -0.670 2.561 -0.132) 2.650 8.390 ( -0.329 1.882 0.061) 1.912 8.426 ( -0.627 -1.422 0.190) 1.565 8.442 ( -0.430 -2.634 -0.139) 2.673 9.135 ( -0.351 0.931 0.051) 0.996 9.148 ( 0.174 -0.355 0.109) 0.410 9.208 ( 1.428 1.442 -0.125) 2.033 9.237 ( 1.715 -1.014 -0.178) 2.000 ======================= Grid point 55 (33/33) ======================= q-point: (-0.14 0.40 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 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -0.871 6.272 -2.213) 6.708 0.481 ( 2.056 0.717 1.807) 2.830 0.483 ( -0.725 4.352 0.095) 4.414 0.523 ( 3.558 5.144 -0.283) 6.261 0.624 ( -2.284 -7.500 -1.605) 8.003 0.644 ( -4.065 1.966 -1.743) 4.840 0.696 ( -1.950 -1.695 0.484) 2.628 0.723 ( 1.675 -5.482 1.231) 5.863 0.774 ( 3.160 1.273 0.242) 3.416 0.790 ( 1.277 1.048 1.036) 1.950 0.805 ( 1.124 -0.929 -2.160) 2.606 0.863 ( -2.011 -2.086 2.687) 3.952 0.889 ( -2.326 2.161 2.986) 4.358 0.938 ( -2.893 4.812 1.075) 5.717 0.947 ( 0.469 -0.422 0.024) 0.631 0.964 ( 2.832 1.013 -0.244) 3.018 1.003 ( -0.012 -2.585 -1.805) 3.153 1.034 ( -0.746 -0.629 1.270) 1.602 1.114 ( 1.535 -0.437 -1.486) 2.180 1.150 ( 2.122 -1.913 0.068) 2.858 1.179 ( -1.033 0.703 -2.929) 3.184 1.199 ( 0.710 0.037 0.368) 0.800 1.210 ( -1.010 2.207 -0.506) 2.480 1.239 ( -0.741 0.496 0.924) 1.284 1.259 ( 1.120 1.323 -0.017) 1.733 1.294 ( 0.140 1.521 -0.037) 1.528 1.305 ( -0.006 -1.449 -0.335) 1.487 1.323 ( 0.260 -0.470 1.944) 2.017 1.341 ( -0.005 1.086 0.327) 1.134 1.349 ( -1.804 0.256 0.511) 1.892 1.383 ( -0.232 0.051 0.032) 0.240 1.393 ( -1.660 -0.420 -1.587) 2.335 1.407 ( 0.802 4.558 1.037) 4.743 1.430 ( 0.605 0.128 -3.461) 3.516 1.451 ( -0.364 -1.551 -1.759) 2.373 1.491 ( -2.159 0.445 1.702) 2.785 1.497 ( -0.141 -1.514 0.270) 1.544 1.522 ( -1.481 0.045 -1.074) 1.830 1.589 ( 2.172 -1.770 -1.148) 3.028 1.601 ( 2.986 -0.554 -2.653) 4.032 1.645 ( 0.551 -1.457 1.767) 2.356 1.663 ( -1.559 -0.174 1.911) 2.472 1.678 ( 0.054 -1.539 2.319) 2.784 1.717 ( -1.238 -7.158 0.624) 7.291 1.787 ( 1.457 0.253 -0.428) 1.540 1.796 ( -0.268 -0.637 0.314) 0.759 1.836 ( 1.442 -1.192 -0.215) 1.883 1.844 ( -0.092 -0.326 1.180) 1.227 1.852 ( -0.459 -0.322 -1.469) 1.572 1.871 ( -0.621 -1.359 -0.032) 1.495 1.884 ( -0.605 -1.064 1.247) 1.748 1.911 ( -0.868 -1.712 -0.721) 2.050 1.991 ( 0.037 -0.001 0.717) 0.718 2.015 ( 0.708 -2.062 -2.343) 3.200 2.086 ( 0.034 1.340 0.900) 1.615 2.100 ( 0.545 0.436 0.099) 0.705 2.179 ( 0.334 0.503 1.397) 1.522 2.185 ( 0.361 1.367 -0.415) 1.474 2.216 ( 0.801 0.198 0.526) 0.979 2.255 ( -0.093 -1.901 -0.553) 1.982 2.295 ( -1.274 1.091 0.117) 1.682 2.309 ( -2.015 -0.705 1.159) 2.429 2.388 ( -0.475 1.731 -0.977) 2.044 2.405 ( -0.437 0.017 -0.767) 0.883 2.499 ( 0.290 4.805 0.993) 4.915 2.581 ( 1.503 3.596 -1.463) 4.163 2.617 ( 0.897 -3.126 0.928) 3.382 2.678 ( 1.312 -3.390 -0.594) 3.683 2.736 ( -0.145 2.078 0.788) 2.227 2.767 ( 0.140 -0.402 0.287) 0.513 2.782 ( 0.000 0.972 -0.394) 1.049 2.797 ( -0.987 -0.881 -0.146) 1.331 3.024 ( 0.469 0.459 -0.041) 0.657 3.035 ( 0.176 -0.582 0.115) 0.619 3.045 ( 0.196 0.491 -0.333) 0.625 3.059 ( 0.482 -0.570 -0.944) 1.204 3.114 ( 0.153 1.367 0.054) 1.377 3.133 ( -0.424 -0.288 -0.586) 0.779 3.152 ( 0.165 -0.485 0.949) 1.079 3.158 ( 0.512 -0.840 0.591) 1.147 3.297 ( 0.282 0.753 0.182) 0.825 3.308 ( 0.207 -0.173 0.270) 0.382 3.330 ( 0.705 0.468 -1.117) 1.402 3.337 ( 0.632 -0.189 -0.684) 0.950 3.531 ( 0.289 1.899 1.041) 2.185 3.553 ( 0.147 -0.074 1.533) 1.541 3.615 ( 0.335 2.171 -0.672) 2.297 3.634 ( 0.289 0.766 -1.250) 1.494 3.703 ( 0.024 1.244 0.077) 1.247 3.715 ( 0.009 0.297 0.124) 0.322 3.744 ( -0.083 -2.065 -0.246) 2.081 3.746 ( -0.016 -1.777 0.134) 1.782 5.298 ( 1.666 5.804 0.571) 6.065 5.338 ( 1.933 4.396 -1.319) 4.980 5.395 ( 1.943 -2.688 2.674) 4.260 5.444 ( 2.486 -4.655 -1.453) 5.474 5.710 ( 0.603 -0.280 -0.181) 0.689 5.716 ( 0.146 -0.524 0.321) 0.631 5.751 ( -0.258 -0.716 0.191) 0.785 5.754 ( -0.065 -1.011 -0.325) 1.064 6.511 ( 0.462 1.069 0.190) 1.180 6.520 ( 0.224 0.383 0.294) 0.532 6.532 ( 1.037 1.959 -0.035) 2.217 6.570 ( 0.945 -1.530 -0.709) 1.933 7.265 ( -1.090 7.106 0.343) 7.197 7.290 ( -1.088 7.376 -0.486) 7.471 7.413 ( -1.379 -6.727 0.528) 6.887 7.442 ( -1.595 -6.816 -0.600) 7.026 7.930 ( 1.081 1.050 0.933) 1.772 7.950 ( 0.886 -0.889 0.274) 1.285 7.989 ( 1.068 -0.481 -0.117) 1.177 7.991 ( 0.891 -0.741 -0.468) 1.250 8.372 ( -0.408 2.170 -0.028) 2.208 8.387 ( 0.022 1.293 0.029) 1.294 8.413 ( -0.753 -1.318 -0.190) 1.530 8.428 ( -0.932 -2.678 0.099) 2.837 9.138 ( 0.475 1.149 0.283) 1.275 9.156 ( 0.461 -0.609 -0.015) 0.764 9.237 ( 1.568 1.556 -0.305) 2.230 9.260 ( 0.746 -0.573 -0.422) 1.031 =================== 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 3/12600 10.0 0.647 0.480 0.583 0.000 -0.090 0.000 3/12600 20.0 0.223 0.193 0.222 0.000 -0.034 0.000 3/12600 30.0 0.140 0.135 0.148 0.000 -0.022 0.000 3/12600 40.0 0.105 0.110 0.113 0.000 -0.017 0.000 3/12600 50.0 0.085 0.097 0.093 0.000 -0.013 0.000 3/12600 60.0 0.072 0.088 0.079 0.000 -0.011 0.000 3/12600 70.0 0.062 0.082 0.069 0.000 -0.010 0.000 3/12600 80.0 0.055 0.078 0.062 0.000 -0.008 0.000 3/12600 90.0 0.050 0.074 0.055 0.000 -0.008 0.000 3/12600 100.0 0.046 0.071 0.050 0.000 -0.007 0.000 3/12600 110.0 0.042 0.067 0.046 0.000 -0.006 0.000 3/12600 120.0 0.039 0.065 0.043 0.000 -0.006 0.000 3/12600 130.0 0.036 0.062 0.040 0.000 -0.005 0.000 3/12600 140.0 0.034 0.059 0.037 0.000 -0.005 0.000 3/12600 150.0 0.032 0.057 0.035 0.000 -0.004 0.000 3/12600 160.0 0.030 0.055 0.033 0.000 -0.004 0.000 3/12600 170.0 0.029 0.053 0.031 0.000 -0.004 0.000 3/12600 180.0 0.027 0.051 0.030 0.000 -0.004 0.000 3/12600 190.0 0.026 0.049 0.028 0.000 -0.003 0.000 3/12600 200.0 0.025 0.047 0.027 0.000 -0.003 0.000 3/12600 210.0 0.024 0.045 0.026 0.000 -0.003 0.000 3/12600 220.0 0.023 0.044 0.024 0.000 -0.003 0.000 3/12600 230.0 0.022 0.042 0.023 0.000 -0.003 0.000 3/12600 240.0 0.021 0.041 0.023 0.000 -0.003 0.000 3/12600 250.0 0.020 0.040 0.022 0.000 -0.003 0.000 3/12600 260.0 0.019 0.038 0.021 0.000 -0.002 0.000 3/12600 270.0 0.019 0.037 0.020 0.000 -0.002 0.000 3/12600 280.0 0.018 0.036 0.019 0.000 -0.002 0.000 3/12600 290.0 0.018 0.035 0.019 0.000 -0.002 0.000 3/12600 300.0 0.017 0.034 0.018 0.000 -0.002 0.000 3/12600 310.0 0.016 0.033 0.018 0.000 -0.002 0.000 3/12600 320.0 0.016 0.032 0.017 0.000 -0.002 0.000 3/12600 330.0 0.016 0.032 0.017 0.000 -0.002 0.000 3/12600 340.0 0.015 0.031 0.016 0.000 -0.002 0.000 3/12600 350.0 0.015 0.030 0.016 0.000 -0.002 0.000 3/12600 360.0 0.014 0.029 0.015 0.000 -0.002 0.000 3/12600 370.0 0.014 0.029 0.015 0.000 -0.002 0.000 3/12600 380.0 0.014 0.028 0.015 0.000 -0.002 0.000 3/12600 390.0 0.013 0.027 0.014 0.000 -0.002 0.000 3/12600 400.0 0.013 0.027 0.014 0.000 -0.002 0.000 3/12600 410.0 0.013 0.026 0.014 0.000 -0.002 0.000 3/12600 420.0 0.012 0.026 0.013 0.000 -0.001 0.000 3/12600 430.0 0.012 0.025 0.013 0.000 -0.001 0.000 3/12600 440.0 0.012 0.024 0.013 0.000 -0.001 0.000 3/12600 450.0 0.012 0.024 0.012 0.000 -0.001 0.000 3/12600 460.0 0.011 0.024 0.012 0.000 -0.001 0.000 3/12600 470.0 0.011 0.023 0.012 0.000 -0.001 0.000 3/12600 480.0 0.011 0.023 0.012 0.000 -0.001 0.000 3/12600 490.0 0.011 0.022 0.011 0.000 -0.001 0.000 3/12600 500.0 0.011 0.022 0.011 0.000 -0.001 0.000 3/12600 510.0 0.010 0.021 0.011 0.000 -0.001 0.000 3/12600 520.0 0.010 0.021 0.011 0.000 -0.001 0.000 3/12600 530.0 0.010 0.021 0.011 0.000 -0.001 0.000 3/12600 540.0 0.010 0.020 0.010 0.000 -0.001 0.000 3/12600 550.0 0.010 0.020 0.010 0.000 -0.001 0.000 3/12600 560.0 0.009 0.020 0.010 0.000 -0.001 0.000 3/12600 570.0 0.009 0.019 0.010 0.000 -0.001 0.000 3/12600 580.0 0.009 0.019 0.010 0.000 -0.001 0.000 3/12600 590.0 0.009 0.019 0.010 0.000 -0.001 0.000 3/12600 600.0 0.009 0.018 0.009 0.000 -0.001 0.000 3/12600 610.0 0.009 0.018 0.009 0.000 -0.001 0.000 3/12600 620.0 0.009 0.018 0.009 0.000 -0.001 0.000 3/12600 630.0 0.008 0.018 0.009 0.000 -0.001 0.000 3/12600 640.0 0.008 0.017 0.009 0.000 -0.001 0.000 3/12600 650.0 0.008 0.017 0.009 0.000 -0.001 0.000 3/12600 660.0 0.008 0.017 0.009 0.000 -0.001 0.000 3/12600 670.0 0.008 0.017 0.008 0.000 -0.001 0.000 3/12600 680.0 0.008 0.016 0.008 0.000 -0.001 0.000 3/12600 690.0 0.008 0.016 0.008 0.000 -0.001 0.000 3/12600 700.0 0.008 0.016 0.008 0.000 -0.001 0.000 3/12600 710.0 0.008 0.016 0.008 0.000 -0.001 0.000 3/12600 720.0 0.007 0.016 0.008 0.000 -0.001 0.000 3/12600 730.0 0.007 0.015 0.008 0.000 -0.001 0.000 3/12600 740.0 0.007 0.015 0.008 0.000 -0.001 0.000 3/12600 750.0 0.007 0.015 0.008 0.000 -0.001 0.000 3/12600 760.0 0.007 0.015 0.007 0.000 -0.001 0.000 3/12600 770.0 0.007 0.015 0.007 0.000 -0.001 0.000 3/12600 780.0 0.007 0.014 0.007 0.000 -0.001 0.000 3/12600 790.0 0.007 0.014 0.007 0.000 -0.001 0.000 3/12600 800.0 0.007 0.014 0.007 0.000 -0.001 0.000 3/12600 810.0 0.007 0.014 0.007 0.000 -0.001 0.000 3/12600 820.0 0.007 0.014 0.007 0.000 -0.001 0.000 3/12600 830.0 0.006 0.014 0.007 0.000 -0.001 0.000 3/12600 840.0 0.006 0.013 0.007 0.000 -0.001 0.000 3/12600 850.0 0.006 0.013 0.007 0.000 -0.001 0.000 3/12600 860.0 0.006 0.013 0.007 0.000 -0.001 0.000 3/12600 870.0 0.006 0.013 0.007 0.000 -0.001 0.000 3/12600 880.0 0.006 0.013 0.006 0.000 -0.001 0.000 3/12600 890.0 0.006 0.013 0.006 0.000 -0.001 0.000 3/12600 900.0 0.006 0.013 0.006 0.000 -0.001 0.000 3/12600 910.0 0.006 0.012 0.006 0.000 -0.001 0.000 3/12600 920.0 0.006 0.012 0.006 0.000 -0.001 0.000 3/12600 930.0 0.006 0.012 0.006 0.000 -0.001 0.000 3/12600 940.0 0.006 0.012 0.006 0.000 -0.001 0.000 3/12600 950.0 0.006 0.012 0.006 0.000 -0.001 0.000 3/12600 960.0 0.006 0.012 0.006 0.000 -0.001 0.000 3/12600 970.0 0.006 0.012 0.006 0.000 -0.001 0.000 3/12600 980.0 0.006 0.012 0.006 0.000 -0.001 0.000 3/12600 990.0 0.005 0.011 0.006 0.000 -0.001 0.000 3/12600 1000.0 0.005 0.011 0.006 0.000 -0.001 0.000 3/12600 Thermal conductivity related properties were written into "kappa-m753.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:09:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|