----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:44:49]------------------------- 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: [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.067634679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.203466690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.175478090000004 Atomic positions (fractional): *1 Sc 0.55359876242035 0.25000000000000 0.11151977558036 44.956 2 Sc 0.44640123757965 0.75000000000000 0.88848022441964 44.956 3 Sc 0.05359876242035 0.25000000000000 0.38848022441964 44.956 4 Sc 0.94640123757965 0.75000000000000 0.61151977558036 44.956 *5 Sc 0.41585604118875 0.75000000000000 0.40717214471734 44.956 6 Sc 0.58414395881125 0.25000000000000 0.59282785528266 44.956 7 Sc 0.91585604118875 0.75000000000000 0.09282785528265 44.956 8 Sc 0.08414395881125 0.25000000000000 0.90717214471734 44.956 *9 Sr 0.23880182362413 0.25000000000000 0.17448643353066 87.620 10 Sr 0.76119817637587 0.75000000000000 0.82551356646934 87.620 11 Sr 0.73880182362413 0.25000000000000 0.32551356646934 87.620 12 Sr 0.26119817637587 0.75000000000000 0.67448643353066 87.620 *13 Te 0.40647985373270 0.75000000000000 0.07461617075055 127.600 14 Te 0.59352014626730 0.25000000000000 0.92538382924945 127.600 15 Te 0.90647985373270 0.75000000000000 0.42538382924945 127.600 16 Te 0.09352014626730 0.25000000000000 0.57461617075055 127.600 *17 Te 0.20255766686658 0.75000000000000 0.34370854206251 127.600 18 Te 0.79744233313342 0.25000000000000 0.65629145793749 127.600 19 Te 0.70255766686658 0.75000000000000 0.15629145793749 127.600 20 Te 0.29744233313342 0.25000000000000 0.84370854206251 127.600 *21 Te 0.12656726560211 0.75000000000000 0.03341058240790 127.600 22 Te 0.87343273439789 0.25000000000000 0.96658941759210 127.600 23 Te 0.62656726560211 0.75000000000000 0.46658941759210 127.600 24 Te 0.37343273439789 0.25000000000000 0.53341058240790 127.600 *25 Te 0.03109005036281 0.75000000000000 0.78638634350586 127.600 26 Te 0.96890994963719 0.25000000000000 0.21361365649414 127.600 27 Te 0.53109005036281 0.75000000000000 0.71361365649414 127.600 28 Te 0.46890994963719 0.25000000000000 0.28638634350586 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.067634679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.203466690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.175478090000004 Atomic positions (fractional): *1 Sc 0.55359876242035 0.25000000000000 0.11151977558036 44.956 > 1 2 Sc 0.44640123757965 0.75000000000000 0.88848022441964 44.956 > 2 3 Sc 0.05359876242035 0.25000000000000 0.38848022441964 44.956 > 3 4 Sc 0.94640123757965 0.75000000000000 0.61151977558036 44.956 > 4 *5 Sc 0.41585604118875 0.75000000000000 0.40717214471734 44.956 > 5 6 Sc 0.58414395881125 0.25000000000000 0.59282785528266 44.956 > 6 7 Sc 0.91585604118875 0.75000000000000 0.09282785528265 44.956 > 7 8 Sc 0.08414395881125 0.25000000000000 0.90717214471734 44.956 > 8 *9 Sr 0.23880182362413 0.25000000000000 0.17448643353066 87.620 > 9 10 Sr 0.76119817637587 0.75000000000000 0.82551356646934 87.620 > 10 11 Sr 0.73880182362413 0.25000000000000 0.32551356646934 87.620 > 11 12 Sr 0.26119817637587 0.75000000000000 0.67448643353066 87.620 > 12 *13 Te 0.40647985373270 0.75000000000000 0.07461617075055 127.600 > 13 14 Te 0.59352014626730 0.25000000000000 0.92538382924945 127.600 > 14 15 Te 0.90647985373270 0.75000000000000 0.42538382924945 127.600 > 15 16 Te 0.09352014626730 0.25000000000000 0.57461617075055 127.600 > 16 *17 Te 0.20255766686658 0.75000000000000 0.34370854206251 127.600 > 17 18 Te 0.79744233313342 0.25000000000000 0.65629145793749 127.600 > 18 19 Te 0.70255766686658 0.75000000000000 0.15629145793749 127.600 > 19 20 Te 0.29744233313342 0.25000000000000 0.84370854206251 127.600 > 20 *21 Te 0.12656726560211 0.75000000000000 0.03341058240790 127.600 > 21 22 Te 0.87343273439789 0.25000000000000 0.96658941759210 127.600 > 22 23 Te 0.62656726560211 0.75000000000000 0.46658941759210 127.600 > 23 24 Te 0.37343273439789 0.25000000000000 0.53341058240790 127.600 > 24 *25 Te 0.03109005036281 0.75000000000000 0.78638634350586 127.600 > 25 26 Te 0.96890994963719 0.25000000000000 0.21361365649414 127.600 > 26 27 Te 0.53109005036281 0.75000000000000 0.71361365649414 127.600 > 27 28 Te 0.46890994963719 0.25000000000000 0.28638634350586 127.600 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.067634679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.813866760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.175478090000004 Atomic positions (fractional): *1 Sc 0.55359876242035 0.06250000000000 0.11151977558036 44.956 > 1 2 Sc 0.55359876242035 0.31250000000000 0.11151977558036 44.956 > 1 3 Sc 0.55359876242035 0.56250000000000 0.11151977558036 44.956 > 1 4 Sc 0.55359876242035 0.81250000000000 0.11151977558036 44.956 > 1 5 Sc 0.44640123757965 0.18750000000000 0.88848022441964 44.956 > 2 6 Sc 0.44640123757965 0.43750000000000 0.88848022441964 44.956 > 2 7 Sc 0.44640123757965 0.68750000000000 0.88848022441964 44.956 > 2 8 Sc 0.44640123757965 0.93750000000000 0.88848022441964 44.956 > 2 9 Sc 0.05359876242035 0.06250000000000 0.38848022441964 44.956 > 3 10 Sc 0.05359876242035 0.31250000000000 0.38848022441964 44.956 > 3 11 Sc 0.05359876242035 0.56250000000000 0.38848022441964 44.956 > 3 12 Sc 0.05359876242035 0.81250000000000 0.38848022441964 44.956 > 3 13 Sc 0.94640123757965 0.18750000000000 0.61151977558036 44.956 > 4 14 Sc 0.94640123757965 0.43750000000000 0.61151977558036 44.956 > 4 15 Sc 0.94640123757965 0.68750000000000 0.61151977558036 44.956 > 4 16 Sc 0.94640123757965 0.93750000000000 0.61151977558036 44.956 > 4 *17 Sc 0.41585604118875 0.18750000000000 0.40717214471734 44.956 > 5 18 Sc 0.41585604118875 0.43750000000000 0.40717214471734 44.956 > 5 19 Sc 0.41585604118875 0.68750000000000 0.40717214471734 44.956 > 5 20 Sc 0.41585604118875 0.93750000000000 0.40717214471734 44.956 > 5 21 Sc 0.58414395881125 0.06250000000000 0.59282785528266 44.956 > 6 22 Sc 0.58414395881125 0.31250000000000 0.59282785528266 44.956 > 6 23 Sc 0.58414395881125 0.56250000000000 0.59282785528266 44.956 > 6 24 Sc 0.58414395881125 0.81250000000000 0.59282785528266 44.956 > 6 25 Sc 0.91585604118875 0.18750000000000 0.09282785528265 44.956 > 7 26 Sc 0.91585604118875 0.43750000000000 0.09282785528265 44.956 > 7 27 Sc 0.91585604118875 0.68750000000000 0.09282785528265 44.956 > 7 28 Sc 0.91585604118875 0.93750000000000 0.09282785528265 44.956 > 7 29 Sc 0.08414395881125 0.06250000000000 0.90717214471734 44.956 > 8 30 Sc 0.08414395881125 0.31250000000000 0.90717214471734 44.956 > 8 31 Sc 0.08414395881125 0.56250000000000 0.90717214471734 44.956 > 8 32 Sc 0.08414395881125 0.81250000000000 0.90717214471734 44.956 > 8 *33 Sr 0.23880182362413 0.06250000000000 0.17448643353066 87.620 > 9 34 Sr 0.23880182362413 0.31250000000000 0.17448643353066 87.620 > 9 35 Sr 0.23880182362413 0.56250000000000 0.17448643353066 87.620 > 9 36 Sr 0.23880182362413 0.81250000000000 0.17448643353066 87.620 > 9 37 Sr 0.76119817637587 0.18750000000000 0.82551356646934 87.620 > 10 38 Sr 0.76119817637587 0.43750000000000 0.82551356646934 87.620 > 10 39 Sr 0.76119817637587 0.68750000000000 0.82551356646934 87.620 > 10 40 Sr 0.76119817637587 0.93750000000000 0.82551356646934 87.620 > 10 41 Sr 0.73880182362413 0.06250000000000 0.32551356646934 87.620 > 11 42 Sr 0.73880182362413 0.31250000000000 0.32551356646934 87.620 > 11 43 Sr 0.73880182362413 0.56250000000000 0.32551356646934 87.620 > 11 44 Sr 0.73880182362413 0.81250000000000 0.32551356646934 87.620 > 11 45 Sr 0.26119817637587 0.18750000000000 0.67448643353066 87.620 > 12 46 Sr 0.26119817637587 0.43750000000000 0.67448643353066 87.620 > 12 47 Sr 0.26119817637587 0.68750000000000 0.67448643353066 87.620 > 12 48 Sr 0.26119817637587 0.93750000000000 0.67448643353066 87.620 > 12 *49 Te 0.40647985373270 0.18750000000000 0.07461617075055 127.600 > 13 50 Te 0.40647985373270 0.43750000000000 0.07461617075055 127.600 > 13 51 Te 0.40647985373270 0.68750000000000 0.07461617075055 127.600 > 13 52 Te 0.40647985373270 0.93750000000000 0.07461617075055 127.600 > 13 53 Te 0.59352014626730 0.06250000000000 0.92538382924945 127.600 > 14 54 Te 0.59352014626730 0.31250000000000 0.92538382924945 127.600 > 14 55 Te 0.59352014626730 0.56250000000000 0.92538382924945 127.600 > 14 56 Te 0.59352014626730 0.81250000000000 0.92538382924945 127.600 > 14 57 Te 0.90647985373270 0.18750000000000 0.42538382924945 127.600 > 15 58 Te 0.90647985373270 0.43750000000000 0.42538382924945 127.600 > 15 59 Te 0.90647985373270 0.68750000000000 0.42538382924945 127.600 > 15 60 Te 0.90647985373270 0.93750000000000 0.42538382924945 127.600 > 15 61 Te 0.09352014626730 0.06250000000000 0.57461617075055 127.600 > 16 62 Te 0.09352014626730 0.31250000000000 0.57461617075055 127.600 > 16 63 Te 0.09352014626730 0.56250000000000 0.57461617075055 127.600 > 16 64 Te 0.09352014626730 0.81250000000000 0.57461617075055 127.600 > 16 *65 Te 0.20255766686658 0.18750000000000 0.34370854206251 127.600 > 17 66 Te 0.20255766686658 0.43750000000000 0.34370854206251 127.600 > 17 67 Te 0.20255766686658 0.68750000000000 0.34370854206251 127.600 > 17 68 Te 0.20255766686658 0.93750000000000 0.34370854206251 127.600 > 17 69 Te 0.79744233313342 0.06250000000000 0.65629145793749 127.600 > 18 70 Te 0.79744233313342 0.31250000000000 0.65629145793749 127.600 > 18 71 Te 0.79744233313342 0.56250000000000 0.65629145793749 127.600 > 18 72 Te 0.79744233313342 0.81250000000000 0.65629145793749 127.600 > 18 73 Te 0.70255766686658 0.18750000000000 0.15629145793749 127.600 > 19 74 Te 0.70255766686658 0.43750000000000 0.15629145793749 127.600 > 19 75 Te 0.70255766686658 0.68750000000000 0.15629145793749 127.600 > 19 76 Te 0.70255766686658 0.93750000000000 0.15629145793749 127.600 > 19 77 Te 0.29744233313342 0.06250000000000 0.84370854206251 127.600 > 20 78 Te 0.29744233313342 0.31250000000000 0.84370854206251 127.600 > 20 79 Te 0.29744233313342 0.56250000000000 0.84370854206251 127.600 > 20 80 Te 0.29744233313342 0.81250000000000 0.84370854206251 127.600 > 20 *81 Te 0.12656726560211 0.18750000000000 0.03341058240790 127.600 > 21 82 Te 0.12656726560211 0.43750000000000 0.03341058240790 127.600 > 21 83 Te 0.12656726560211 0.68750000000000 0.03341058240790 127.600 > 21 84 Te 0.12656726560211 0.93750000000000 0.03341058240790 127.600 > 21 85 Te 0.87343273439789 0.06250000000000 0.96658941759210 127.600 > 22 86 Te 0.87343273439789 0.31250000000000 0.96658941759210 127.600 > 22 87 Te 0.87343273439789 0.56250000000000 0.96658941759210 127.600 > 22 88 Te 0.87343273439789 0.81250000000000 0.96658941759210 127.600 > 22 89 Te 0.62656726560211 0.18750000000000 0.46658941759210 127.600 > 23 90 Te 0.62656726560211 0.43750000000000 0.46658941759210 127.600 > 23 91 Te 0.62656726560211 0.68750000000000 0.46658941759210 127.600 > 23 92 Te 0.62656726560211 0.93750000000000 0.46658941759210 127.600 > 23 93 Te 0.37343273439789 0.06250000000000 0.53341058240790 127.600 > 24 94 Te 0.37343273439789 0.31250000000000 0.53341058240790 127.600 > 24 95 Te 0.37343273439789 0.56250000000000 0.53341058240790 127.600 > 24 96 Te 0.37343273439789 0.81250000000000 0.53341058240790 127.600 > 24 *97 Te 0.03109005036281 0.18750000000000 0.78638634350586 127.600 > 25 98 Te 0.03109005036281 0.43750000000000 0.78638634350586 127.600 > 25 99 Te 0.03109005036281 0.68750000000000 0.78638634350586 127.600 > 25 100 Te 0.03109005036281 0.93750000000000 0.78638634350586 127.600 > 25 101 Te 0.96890994963719 0.06250000000000 0.21361365649414 127.600 > 26 102 Te 0.96890994963719 0.31250000000000 0.21361365649414 127.600 > 26 103 Te 0.96890994963719 0.56250000000000 0.21361365649414 127.600 > 26 104 Te 0.96890994963719 0.81250000000000 0.21361365649414 127.600 > 26 105 Te 0.53109005036281 0.18750000000000 0.71361365649414 127.600 > 27 106 Te 0.53109005036281 0.43750000000000 0.71361365649414 127.600 > 27 107 Te 0.53109005036281 0.68750000000000 0.71361365649414 127.600 > 27 108 Te 0.53109005036281 0.93750000000000 0.71361365649414 127.600 > 27 109 Te 0.46890994963719 0.06250000000000 0.28638634350586 127.600 > 28 110 Te 0.46890994963719 0.31250000000000 0.28638634350586 127.600 > 28 111 Te 0.46890994963719 0.56250000000000 0.28638634350586 127.600 > 28 112 Te 0.46890994963719 0.81250000000000 0.28638634350586 127.600 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6797225 0.0000000 0.0000000 0.0000000 15.4882947 0.0000000 0.0000000 0.0000000 14.3266107 -------------------------- Born effective charges -------------------------- 1 Sc 3.2284483 0.0000000 0.0372366 0.0000000 5.6322078 0.0000000 -0.0229828 0.0000000 5.4347369 2 Sc 3.2284483 0.0000000 0.0372366 0.0000000 5.6322078 0.0000000 -0.0229828 0.0000000 5.4347369 3 Sc 3.2284483 0.0000000 -0.0372366 0.0000000 5.6322078 0.0000000 0.0229828 0.0000000 5.4347369 4 Sc 3.2284483 0.0000000 -0.0372366 0.0000000 5.6322078 0.0000000 0.0229828 0.0000000 5.4347369 5 Sc 3.7226747 0.0000000 0.5362573 0.0000000 5.8837271 0.0000000 0.3179336 0.0000000 4.2577273 6 Sc 3.7226747 0.0000000 0.5362573 0.0000000 5.8837271 0.0000000 0.3179336 0.0000000 4.2577273 7 Sc 3.7226747 0.0000000 -0.5362573 0.0000000 5.8837271 0.0000000 -0.3179336 0.0000000 4.2577273 8 Sc 3.7226747 0.0000000 -0.5362573 0.0000000 5.8837271 0.0000000 -0.3179336 0.0000000 4.2577273 9 Sr 3.0221278 0.0000000 -0.1576091 0.0000000 2.5536407 0.0000000 0.2987585 0.0000000 3.0809670 10 Sr 3.0221278 0.0000000 -0.1576091 0.0000000 2.5536407 0.0000000 0.2987585 0.0000000 3.0809670 11 Sr 3.0221278 0.0000000 0.1576091 0.0000000 2.5536407 0.0000000 -0.2987585 0.0000000 3.0809670 12 Sr 3.0221278 0.0000000 0.1576091 0.0000000 2.5536407 0.0000000 -0.2987585 0.0000000 3.0809670 13 Te -2.2811171 0.0000000 0.2354043 0.0000000 -3.5320953 0.0000000 -0.3882614 0.0000000 -2.9428452 14 Te -2.2811171 0.0000000 0.2354043 0.0000000 -3.5320953 0.0000000 -0.3882614 0.0000000 -2.9428452 15 Te -2.2811171 0.0000000 -0.2354043 0.0000000 -3.5320953 0.0000000 0.3882614 0.0000000 -2.9428452 16 Te -2.2811171 0.0000000 -0.2354043 0.0000000 -3.5320953 0.0000000 0.3882614 0.0000000 -2.9428452 17 Te -3.5945318 0.0000000 0.0816317 0.0000000 -3.7110187 0.0000000 0.1489806 0.0000000 -2.3117906 18 Te -3.5945318 0.0000000 0.0816317 0.0000000 -3.7110187 0.0000000 0.1489806 0.0000000 -2.3117906 19 Te -3.5945318 0.0000000 -0.0816317 0.0000000 -3.7110187 0.0000000 -0.1489806 0.0000000 -2.3117906 20 Te -3.5945318 0.0000000 -0.0816317 0.0000000 -3.7110187 0.0000000 -0.1489806 0.0000000 -2.3117906 21 Te -2.0429772 0.0000000 -0.2995332 0.0000000 -3.7046320 0.0000000 -0.0872697 0.0000000 -3.1628260 22 Te -2.0429772 0.0000000 -0.2995332 0.0000000 -3.7046320 0.0000000 -0.0872697 0.0000000 -3.1628260 23 Te -2.0429772 0.0000000 0.2995332 0.0000000 -3.7046320 0.0000000 0.0872697 0.0000000 -3.1628260 24 Te -2.0429772 0.0000000 0.2995332 0.0000000 -3.7046320 0.0000000 0.0872697 0.0000000 -3.1628260 25 Te -2.0546246 0.0000000 -0.7824129 0.0000000 -3.1218295 0.0000000 -1.0969497 0.0000000 -4.3559695 26 Te -2.0546246 0.0000000 -0.7824129 0.0000000 -3.1218295 0.0000000 -1.0969497 0.0000000 -4.3559695 27 Te -2.0546246 0.0000000 0.7824129 0.0000000 -3.1218295 0.0000000 1.0969497 0.0000000 -4.3559695 28 Te -2.0546246 0.0000000 0.7824129 0.0000000 -3.1218295 0.0000000 1.0969497 0.0000000 -4.3559695 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.041 Solver_block: 200 / 480 - Time: 3.040 Solver_block: 300 / 480 - Time: 3.042 Solver_block: 400 / 480 - Time: 3.040 Solver_block: 480 / 480 - Time: 2.469 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.685 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), 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 04:45:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:45:24]------------------------- 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): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.067634679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.203466690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.175478090000004 Atomic positions (fractional): 1 Sc 0.55359876242035 0.25000000000000 0.11151977558036 44.956 2 Sc 0.44640123757965 0.75000000000000 0.88848022441964 44.956 3 Sc 0.05359876242035 0.25000000000000 0.38848022441964 44.956 4 Sc 0.94640123757965 0.75000000000000 0.61151977558036 44.956 5 Sc 0.41585604118875 0.75000000000000 0.40717214471734 44.956 6 Sc 0.58414395881125 0.25000000000000 0.59282785528266 44.956 7 Sc 0.91585604118875 0.75000000000000 0.09282785528265 44.956 8 Sc 0.08414395881125 0.25000000000000 0.90717214471734 44.956 9 Sr 0.23880182362413 0.25000000000000 0.17448643353066 87.620 10 Sr 0.76119817637587 0.75000000000000 0.82551356646934 87.620 11 Sr 0.73880182362413 0.25000000000000 0.32551356646934 87.620 12 Sr 0.26119817637587 0.75000000000000 0.67448643353066 87.620 13 Te 0.40647985373270 0.75000000000000 0.07461617075055 127.600 14 Te 0.59352014626730 0.25000000000000 0.92538382924945 127.600 15 Te 0.90647985373270 0.75000000000000 0.42538382924945 127.600 16 Te 0.09352014626730 0.25000000000000 0.57461617075055 127.600 17 Te 0.20255766686658 0.75000000000000 0.34370854206251 127.600 18 Te 0.79744233313342 0.25000000000000 0.65629145793749 127.600 19 Te 0.70255766686658 0.75000000000000 0.15629145793749 127.600 20 Te 0.29744233313342 0.25000000000000 0.84370854206251 127.600 21 Te 0.12656726560211 0.75000000000000 0.03341058240790 127.600 22 Te 0.87343273439789 0.25000000000000 0.96658941759210 127.600 23 Te 0.62656726560211 0.75000000000000 0.46658941759210 127.600 24 Te 0.37343273439789 0.25000000000000 0.53341058240790 127.600 25 Te 0.03109005036281 0.75000000000000 0.78638634350586 127.600 26 Te 0.96890994963719 0.25000000000000 0.21361365649414 127.600 27 Te 0.53109005036281 0.75000000000000 0.71361365649414 127.600 28 Te 0.46890994963719 0.25000000000000 0.28638634350586 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.067634679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.813866760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.175478090000004 Atomic positions (fractional): 1 Sc 0.55359876242035 0.06250000000000 0.11151977558036 44.956 > 1 2 Sc 0.55359876242035 0.31250000000000 0.11151977558036 44.956 > 1 3 Sc 0.55359876242035 0.56250000000000 0.11151977558036 44.956 > 1 4 Sc 0.55359876242035 0.81250000000000 0.11151977558036 44.956 > 1 5 Sc 0.44640123757965 0.18750000000000 0.88848022441964 44.956 > 5 6 Sc 0.44640123757965 0.43750000000000 0.88848022441964 44.956 > 5 7 Sc 0.44640123757965 0.68750000000000 0.88848022441964 44.956 > 5 8 Sc 0.44640123757965 0.93750000000000 0.88848022441964 44.956 > 5 9 Sc 0.05359876242035 0.06250000000000 0.38848022441964 44.956 > 9 10 Sc 0.05359876242035 0.31250000000000 0.38848022441964 44.956 > 9 11 Sc 0.05359876242035 0.56250000000000 0.38848022441964 44.956 > 9 12 Sc 0.05359876242035 0.81250000000000 0.38848022441964 44.956 > 9 13 Sc 0.94640123757965 0.18750000000000 0.61151977558036 44.956 > 13 14 Sc 0.94640123757965 0.43750000000000 0.61151977558036 44.956 > 13 15 Sc 0.94640123757965 0.68750000000000 0.61151977558036 44.956 > 13 16 Sc 0.94640123757965 0.93750000000000 0.61151977558036 44.956 > 13 17 Sc 0.41585604118875 0.18750000000000 0.40717214471734 44.956 > 17 18 Sc 0.41585604118875 0.43750000000000 0.40717214471734 44.956 > 17 19 Sc 0.41585604118875 0.68750000000000 0.40717214471734 44.956 > 17 20 Sc 0.41585604118875 0.93750000000000 0.40717214471734 44.956 > 17 21 Sc 0.58414395881125 0.06250000000000 0.59282785528266 44.956 > 21 22 Sc 0.58414395881125 0.31250000000000 0.59282785528266 44.956 > 21 23 Sc 0.58414395881125 0.56250000000000 0.59282785528266 44.956 > 21 24 Sc 0.58414395881125 0.81250000000000 0.59282785528266 44.956 > 21 25 Sc 0.91585604118875 0.18750000000000 0.09282785528265 44.956 > 25 26 Sc 0.91585604118875 0.43750000000000 0.09282785528265 44.956 > 25 27 Sc 0.91585604118875 0.68750000000000 0.09282785528265 44.956 > 25 28 Sc 0.91585604118875 0.93750000000000 0.09282785528265 44.956 > 25 29 Sc 0.08414395881125 0.06250000000000 0.90717214471734 44.956 > 29 30 Sc 0.08414395881125 0.31250000000000 0.90717214471734 44.956 > 29 31 Sc 0.08414395881125 0.56250000000000 0.90717214471734 44.956 > 29 32 Sc 0.08414395881125 0.81250000000000 0.90717214471734 44.956 > 29 33 Sr 0.23880182362413 0.06250000000000 0.17448643353066 87.620 > 33 34 Sr 0.23880182362413 0.31250000000000 0.17448643353066 87.620 > 33 35 Sr 0.23880182362413 0.56250000000000 0.17448643353066 87.620 > 33 36 Sr 0.23880182362413 0.81250000000000 0.17448643353066 87.620 > 33 37 Sr 0.76119817637587 0.18750000000000 0.82551356646934 87.620 > 37 38 Sr 0.76119817637587 0.43750000000000 0.82551356646934 87.620 > 37 39 Sr 0.76119817637587 0.68750000000000 0.82551356646934 87.620 > 37 40 Sr 0.76119817637587 0.93750000000000 0.82551356646934 87.620 > 37 41 Sr 0.73880182362413 0.06250000000000 0.32551356646934 87.620 > 41 42 Sr 0.73880182362413 0.31250000000000 0.32551356646934 87.620 > 41 43 Sr 0.73880182362413 0.56250000000000 0.32551356646934 87.620 > 41 44 Sr 0.73880182362413 0.81250000000000 0.32551356646934 87.620 > 41 45 Sr 0.26119817637587 0.18750000000000 0.67448643353066 87.620 > 45 46 Sr 0.26119817637587 0.43750000000000 0.67448643353066 87.620 > 45 47 Sr 0.26119817637587 0.68750000000000 0.67448643353066 87.620 > 45 48 Sr 0.26119817637587 0.93750000000000 0.67448643353066 87.620 > 45 49 Te 0.40647985373270 0.18750000000000 0.07461617075055 127.600 > 49 50 Te 0.40647985373270 0.43750000000000 0.07461617075055 127.600 > 49 51 Te 0.40647985373270 0.68750000000000 0.07461617075055 127.600 > 49 52 Te 0.40647985373270 0.93750000000000 0.07461617075055 127.600 > 49 53 Te 0.59352014626730 0.06250000000000 0.92538382924945 127.600 > 53 54 Te 0.59352014626730 0.31250000000000 0.92538382924945 127.600 > 53 55 Te 0.59352014626730 0.56250000000000 0.92538382924945 127.600 > 53 56 Te 0.59352014626730 0.81250000000000 0.92538382924945 127.600 > 53 57 Te 0.90647985373270 0.18750000000000 0.42538382924945 127.600 > 57 58 Te 0.90647985373270 0.43750000000000 0.42538382924945 127.600 > 57 59 Te 0.90647985373270 0.68750000000000 0.42538382924945 127.600 > 57 60 Te 0.90647985373270 0.93750000000000 0.42538382924945 127.600 > 57 61 Te 0.09352014626730 0.06250000000000 0.57461617075055 127.600 > 61 62 Te 0.09352014626730 0.31250000000000 0.57461617075055 127.600 > 61 63 Te 0.09352014626730 0.56250000000000 0.57461617075055 127.600 > 61 64 Te 0.09352014626730 0.81250000000000 0.57461617075055 127.600 > 61 65 Te 0.20255766686658 0.18750000000000 0.34370854206251 127.600 > 65 66 Te 0.20255766686658 0.43750000000000 0.34370854206251 127.600 > 65 67 Te 0.20255766686658 0.68750000000000 0.34370854206251 127.600 > 65 68 Te 0.20255766686658 0.93750000000000 0.34370854206251 127.600 > 65 69 Te 0.79744233313342 0.06250000000000 0.65629145793749 127.600 > 69 70 Te 0.79744233313342 0.31250000000000 0.65629145793749 127.600 > 69 71 Te 0.79744233313342 0.56250000000000 0.65629145793749 127.600 > 69 72 Te 0.79744233313342 0.81250000000000 0.65629145793749 127.600 > 69 73 Te 0.70255766686658 0.18750000000000 0.15629145793749 127.600 > 73 74 Te 0.70255766686658 0.43750000000000 0.15629145793749 127.600 > 73 75 Te 0.70255766686658 0.68750000000000 0.15629145793749 127.600 > 73 76 Te 0.70255766686658 0.93750000000000 0.15629145793749 127.600 > 73 77 Te 0.29744233313342 0.06250000000000 0.84370854206251 127.600 > 77 78 Te 0.29744233313342 0.31250000000000 0.84370854206251 127.600 > 77 79 Te 0.29744233313342 0.56250000000000 0.84370854206251 127.600 > 77 80 Te 0.29744233313342 0.81250000000000 0.84370854206251 127.600 > 77 81 Te 0.12656726560211 0.18750000000000 0.03341058240790 127.600 > 81 82 Te 0.12656726560211 0.43750000000000 0.03341058240790 127.600 > 81 83 Te 0.12656726560211 0.68750000000000 0.03341058240790 127.600 > 81 84 Te 0.12656726560211 0.93750000000000 0.03341058240790 127.600 > 81 85 Te 0.87343273439789 0.06250000000000 0.96658941759210 127.600 > 85 86 Te 0.87343273439789 0.31250000000000 0.96658941759210 127.600 > 85 87 Te 0.87343273439789 0.56250000000000 0.96658941759210 127.600 > 85 88 Te 0.87343273439789 0.81250000000000 0.96658941759210 127.600 > 85 89 Te 0.62656726560211 0.18750000000000 0.46658941759210 127.600 > 89 90 Te 0.62656726560211 0.43750000000000 0.46658941759210 127.600 > 89 91 Te 0.62656726560211 0.68750000000000 0.46658941759210 127.600 > 89 92 Te 0.62656726560211 0.93750000000000 0.46658941759210 127.600 > 89 93 Te 0.37343273439789 0.06250000000000 0.53341058240790 127.600 > 93 94 Te 0.37343273439789 0.31250000000000 0.53341058240790 127.600 > 93 95 Te 0.37343273439789 0.56250000000000 0.53341058240790 127.600 > 93 96 Te 0.37343273439789 0.81250000000000 0.53341058240790 127.600 > 93 97 Te 0.03109005036281 0.18750000000000 0.78638634350586 127.600 > 97 98 Te 0.03109005036281 0.43750000000000 0.78638634350586 127.600 > 97 99 Te 0.03109005036281 0.68750000000000 0.78638634350586 127.600 > 97 100 Te 0.03109005036281 0.93750000000000 0.78638634350586 127.600 > 97 101 Te 0.96890994963719 0.06250000000000 0.21361365649414 127.600 > 101 102 Te 0.96890994963719 0.31250000000000 0.21361365649414 127.600 > 101 103 Te 0.96890994963719 0.56250000000000 0.21361365649414 127.600 > 101 104 Te 0.96890994963719 0.81250000000000 0.21361365649414 127.600 > 101 105 Te 0.53109005036281 0.18750000000000 0.71361365649414 127.600 > 105 106 Te 0.53109005036281 0.43750000000000 0.71361365649414 127.600 > 105 107 Te 0.53109005036281 0.68750000000000 0.71361365649414 127.600 > 105 108 Te 0.53109005036281 0.93750000000000 0.71361365649414 127.600 > 105 109 Te 0.46890994963719 0.06250000000000 0.28638634350586 127.600 > 109 110 Te 0.46890994963719 0.31250000000000 0.28638634350586 127.600 > 109 111 Te 0.46890994963719 0.56250000000000 0.28638634350586 127.600 > 109 112 Te 0.46890994963719 0.81250000000000 0.28638634350586 127.600 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6797225 0.0000000 0.0000000 0.0000000 15.4882947 0.0000000 0.0000000 0.0000000 14.3266107 -------------------------- Born effective charges -------------------------- 1 Sc 3.2284483 0.0000000 0.0372366 0.0000000 5.6322078 0.0000000 -0.0229828 0.0000000 5.4347369 2 Sc 3.2284483 0.0000000 0.0372366 0.0000000 5.6322078 0.0000000 -0.0229828 0.0000000 5.4347369 3 Sc 3.2284483 0.0000000 -0.0372366 0.0000000 5.6322078 0.0000000 0.0229828 0.0000000 5.4347369 4 Sc 3.2284483 0.0000000 -0.0372366 0.0000000 5.6322078 0.0000000 0.0229828 0.0000000 5.4347369 5 Sc 3.7226747 0.0000000 0.5362573 0.0000000 5.8837271 0.0000000 0.3179336 0.0000000 4.2577273 6 Sc 3.7226747 0.0000000 0.5362573 0.0000000 5.8837271 0.0000000 0.3179336 0.0000000 4.2577273 7 Sc 3.7226747 0.0000000 -0.5362573 0.0000000 5.8837271 0.0000000 -0.3179336 0.0000000 4.2577273 8 Sc 3.7226747 0.0000000 -0.5362573 0.0000000 5.8837271 0.0000000 -0.3179336 0.0000000 4.2577273 9 Sr 3.0221278 0.0000000 -0.1576091 0.0000000 2.5536407 0.0000000 0.2987585 0.0000000 3.0809670 10 Sr 3.0221278 0.0000000 -0.1576091 0.0000000 2.5536407 0.0000000 0.2987585 0.0000000 3.0809670 11 Sr 3.0221278 0.0000000 0.1576091 0.0000000 2.5536407 0.0000000 -0.2987585 0.0000000 3.0809670 12 Sr 3.0221278 0.0000000 0.1576091 0.0000000 2.5536407 0.0000000 -0.2987585 0.0000000 3.0809670 13 Te -2.2811171 0.0000000 0.2354043 0.0000000 -3.5320953 0.0000000 -0.3882614 0.0000000 -2.9428452 14 Te -2.2811171 0.0000000 0.2354043 0.0000000 -3.5320953 0.0000000 -0.3882614 0.0000000 -2.9428452 15 Te -2.2811171 0.0000000 -0.2354043 0.0000000 -3.5320953 0.0000000 0.3882614 0.0000000 -2.9428452 16 Te -2.2811171 0.0000000 -0.2354043 0.0000000 -3.5320953 0.0000000 0.3882614 0.0000000 -2.9428452 17 Te -3.5945318 0.0000000 0.0816317 0.0000000 -3.7110187 0.0000000 0.1489806 0.0000000 -2.3117906 18 Te -3.5945318 0.0000000 0.0816317 0.0000000 -3.7110187 0.0000000 0.1489806 0.0000000 -2.3117906 19 Te -3.5945318 0.0000000 -0.0816317 0.0000000 -3.7110187 0.0000000 -0.1489806 0.0000000 -2.3117906 20 Te -3.5945318 0.0000000 -0.0816317 0.0000000 -3.7110187 0.0000000 -0.1489806 0.0000000 -2.3117906 21 Te -2.0429772 0.0000000 -0.2995332 0.0000000 -3.7046320 0.0000000 -0.0872697 0.0000000 -3.1628260 22 Te -2.0429772 0.0000000 -0.2995332 0.0000000 -3.7046320 0.0000000 -0.0872697 0.0000000 -3.1628260 23 Te -2.0429772 0.0000000 0.2995332 0.0000000 -3.7046320 0.0000000 0.0872697 0.0000000 -3.1628260 24 Te -2.0429772 0.0000000 0.2995332 0.0000000 -3.7046320 0.0000000 0.0872697 0.0000000 -3.1628260 25 Te -2.0546246 0.0000000 -0.7824129 0.0000000 -3.1218295 0.0000000 -1.0969497 0.0000000 -4.3559695 26 Te -2.0546246 0.0000000 -0.7824129 0.0000000 -3.1218295 0.0000000 -1.0969497 0.0000000 -4.3559695 27 Te -2.0546246 0.0000000 0.7824129 0.0000000 -3.1218295 0.0000000 1.0969497 0.0000000 -4.3559695 28 Te -2.0546246 0.0000000 0.7824129 0.0000000 -3.1218295 0.0000000 1.0969497 0.0000000 -4.3559695 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:45:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:45:49]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.067634679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.203466690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.175478090000004 Atomic positions (fractional): 1 Sc 0.55359876242035 0.25000000000000 0.11151977558036 44.956 2 Sc 0.44640123757965 0.75000000000000 0.88848022441964 44.956 3 Sc 0.05359876242035 0.25000000000000 0.38848022441964 44.956 4 Sc 0.94640123757965 0.75000000000000 0.61151977558036 44.956 5 Sc 0.41585604118875 0.75000000000000 0.40717214471734 44.956 6 Sc 0.58414395881125 0.25000000000000 0.59282785528266 44.956 7 Sc 0.91585604118875 0.75000000000000 0.09282785528265 44.956 8 Sc 0.08414395881125 0.25000000000000 0.90717214471734 44.956 9 Sr 0.23880182362413 0.25000000000000 0.17448643353066 87.620 10 Sr 0.76119817637587 0.75000000000000 0.82551356646934 87.620 11 Sr 0.73880182362413 0.25000000000000 0.32551356646934 87.620 12 Sr 0.26119817637587 0.75000000000000 0.67448643353066 87.620 13 Te 0.40647985373270 0.75000000000000 0.07461617075055 127.600 14 Te 0.59352014626730 0.25000000000000 0.92538382924945 127.600 15 Te 0.90647985373270 0.75000000000000 0.42538382924945 127.600 16 Te 0.09352014626730 0.25000000000000 0.57461617075055 127.600 17 Te 0.20255766686658 0.75000000000000 0.34370854206251 127.600 18 Te 0.79744233313342 0.25000000000000 0.65629145793749 127.600 19 Te 0.70255766686658 0.75000000000000 0.15629145793749 127.600 20 Te 0.29744233313342 0.25000000000000 0.84370854206251 127.600 21 Te 0.12656726560211 0.75000000000000 0.03341058240790 127.600 22 Te 0.87343273439789 0.25000000000000 0.96658941759210 127.600 23 Te 0.62656726560211 0.75000000000000 0.46658941759210 127.600 24 Te 0.37343273439789 0.25000000000000 0.53341058240790 127.600 25 Te 0.03109005036281 0.75000000000000 0.78638634350586 127.600 26 Te 0.96890994963719 0.25000000000000 0.21361365649414 127.600 27 Te 0.53109005036281 0.75000000000000 0.71361365649414 127.600 28 Te 0.46890994963719 0.25000000000000 0.28638634350586 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.067634679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.813866760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.175478090000004 Atomic positions (fractional): 1 Sc 0.55359876242035 0.06250000000000 0.11151977558036 44.956 > 1 2 Sc 0.55359876242035 0.31250000000000 0.11151977558036 44.956 > 1 3 Sc 0.55359876242035 0.56250000000000 0.11151977558036 44.956 > 1 4 Sc 0.55359876242035 0.81250000000000 0.11151977558036 44.956 > 1 5 Sc 0.44640123757965 0.18750000000000 0.88848022441964 44.956 > 5 6 Sc 0.44640123757965 0.43750000000000 0.88848022441964 44.956 > 5 7 Sc 0.44640123757965 0.68750000000000 0.88848022441964 44.956 > 5 8 Sc 0.44640123757965 0.93750000000000 0.88848022441964 44.956 > 5 9 Sc 0.05359876242035 0.06250000000000 0.38848022441964 44.956 > 9 10 Sc 0.05359876242035 0.31250000000000 0.38848022441964 44.956 > 9 11 Sc 0.05359876242035 0.56250000000000 0.38848022441964 44.956 > 9 12 Sc 0.05359876242035 0.81250000000000 0.38848022441964 44.956 > 9 13 Sc 0.94640123757965 0.18750000000000 0.61151977558036 44.956 > 13 14 Sc 0.94640123757965 0.43750000000000 0.61151977558036 44.956 > 13 15 Sc 0.94640123757965 0.68750000000000 0.61151977558036 44.956 > 13 16 Sc 0.94640123757965 0.93750000000000 0.61151977558036 44.956 > 13 17 Sc 0.41585604118875 0.18750000000000 0.40717214471734 44.956 > 17 18 Sc 0.41585604118875 0.43750000000000 0.40717214471734 44.956 > 17 19 Sc 0.41585604118875 0.68750000000000 0.40717214471734 44.956 > 17 20 Sc 0.41585604118875 0.93750000000000 0.40717214471734 44.956 > 17 21 Sc 0.58414395881125 0.06250000000000 0.59282785528266 44.956 > 21 22 Sc 0.58414395881125 0.31250000000000 0.59282785528266 44.956 > 21 23 Sc 0.58414395881125 0.56250000000000 0.59282785528266 44.956 > 21 24 Sc 0.58414395881125 0.81250000000000 0.59282785528266 44.956 > 21 25 Sc 0.91585604118875 0.18750000000000 0.09282785528265 44.956 > 25 26 Sc 0.91585604118875 0.43750000000000 0.09282785528265 44.956 > 25 27 Sc 0.91585604118875 0.68750000000000 0.09282785528265 44.956 > 25 28 Sc 0.91585604118875 0.93750000000000 0.09282785528265 44.956 > 25 29 Sc 0.08414395881125 0.06250000000000 0.90717214471734 44.956 > 29 30 Sc 0.08414395881125 0.31250000000000 0.90717214471734 44.956 > 29 31 Sc 0.08414395881125 0.56250000000000 0.90717214471734 44.956 > 29 32 Sc 0.08414395881125 0.81250000000000 0.90717214471734 44.956 > 29 33 Sr 0.23880182362413 0.06250000000000 0.17448643353066 87.620 > 33 34 Sr 0.23880182362413 0.31250000000000 0.17448643353066 87.620 > 33 35 Sr 0.23880182362413 0.56250000000000 0.17448643353066 87.620 > 33 36 Sr 0.23880182362413 0.81250000000000 0.17448643353066 87.620 > 33 37 Sr 0.76119817637587 0.18750000000000 0.82551356646934 87.620 > 37 38 Sr 0.76119817637587 0.43750000000000 0.82551356646934 87.620 > 37 39 Sr 0.76119817637587 0.68750000000000 0.82551356646934 87.620 > 37 40 Sr 0.76119817637587 0.93750000000000 0.82551356646934 87.620 > 37 41 Sr 0.73880182362413 0.06250000000000 0.32551356646934 87.620 > 41 42 Sr 0.73880182362413 0.31250000000000 0.32551356646934 87.620 > 41 43 Sr 0.73880182362413 0.56250000000000 0.32551356646934 87.620 > 41 44 Sr 0.73880182362413 0.81250000000000 0.32551356646934 87.620 > 41 45 Sr 0.26119817637587 0.18750000000000 0.67448643353066 87.620 > 45 46 Sr 0.26119817637587 0.43750000000000 0.67448643353066 87.620 > 45 47 Sr 0.26119817637587 0.68750000000000 0.67448643353066 87.620 > 45 48 Sr 0.26119817637587 0.93750000000000 0.67448643353066 87.620 > 45 49 Te 0.40647985373270 0.18750000000000 0.07461617075055 127.600 > 49 50 Te 0.40647985373270 0.43750000000000 0.07461617075055 127.600 > 49 51 Te 0.40647985373270 0.68750000000000 0.07461617075055 127.600 > 49 52 Te 0.40647985373270 0.93750000000000 0.07461617075055 127.600 > 49 53 Te 0.59352014626730 0.06250000000000 0.92538382924945 127.600 > 53 54 Te 0.59352014626730 0.31250000000000 0.92538382924945 127.600 > 53 55 Te 0.59352014626730 0.56250000000000 0.92538382924945 127.600 > 53 56 Te 0.59352014626730 0.81250000000000 0.92538382924945 127.600 > 53 57 Te 0.90647985373270 0.18750000000000 0.42538382924945 127.600 > 57 58 Te 0.90647985373270 0.43750000000000 0.42538382924945 127.600 > 57 59 Te 0.90647985373270 0.68750000000000 0.42538382924945 127.600 > 57 60 Te 0.90647985373270 0.93750000000000 0.42538382924945 127.600 > 57 61 Te 0.09352014626730 0.06250000000000 0.57461617075055 127.600 > 61 62 Te 0.09352014626730 0.31250000000000 0.57461617075055 127.600 > 61 63 Te 0.09352014626730 0.56250000000000 0.57461617075055 127.600 > 61 64 Te 0.09352014626730 0.81250000000000 0.57461617075055 127.600 > 61 65 Te 0.20255766686658 0.18750000000000 0.34370854206251 127.600 > 65 66 Te 0.20255766686658 0.43750000000000 0.34370854206251 127.600 > 65 67 Te 0.20255766686658 0.68750000000000 0.34370854206251 127.600 > 65 68 Te 0.20255766686658 0.93750000000000 0.34370854206251 127.600 > 65 69 Te 0.79744233313342 0.06250000000000 0.65629145793749 127.600 > 69 70 Te 0.79744233313342 0.31250000000000 0.65629145793749 127.600 > 69 71 Te 0.79744233313342 0.56250000000000 0.65629145793749 127.600 > 69 72 Te 0.79744233313342 0.81250000000000 0.65629145793749 127.600 > 69 73 Te 0.70255766686658 0.18750000000000 0.15629145793749 127.600 > 73 74 Te 0.70255766686658 0.43750000000000 0.15629145793749 127.600 > 73 75 Te 0.70255766686658 0.68750000000000 0.15629145793749 127.600 > 73 76 Te 0.70255766686658 0.93750000000000 0.15629145793749 127.600 > 73 77 Te 0.29744233313342 0.06250000000000 0.84370854206251 127.600 > 77 78 Te 0.29744233313342 0.31250000000000 0.84370854206251 127.600 > 77 79 Te 0.29744233313342 0.56250000000000 0.84370854206251 127.600 > 77 80 Te 0.29744233313342 0.81250000000000 0.84370854206251 127.600 > 77 81 Te 0.12656726560211 0.18750000000000 0.03341058240790 127.600 > 81 82 Te 0.12656726560211 0.43750000000000 0.03341058240790 127.600 > 81 83 Te 0.12656726560211 0.68750000000000 0.03341058240790 127.600 > 81 84 Te 0.12656726560211 0.93750000000000 0.03341058240790 127.600 > 81 85 Te 0.87343273439789 0.06250000000000 0.96658941759210 127.600 > 85 86 Te 0.87343273439789 0.31250000000000 0.96658941759210 127.600 > 85 87 Te 0.87343273439789 0.56250000000000 0.96658941759210 127.600 > 85 88 Te 0.87343273439789 0.81250000000000 0.96658941759210 127.600 > 85 89 Te 0.62656726560211 0.18750000000000 0.46658941759210 127.600 > 89 90 Te 0.62656726560211 0.43750000000000 0.46658941759210 127.600 > 89 91 Te 0.62656726560211 0.68750000000000 0.46658941759210 127.600 > 89 92 Te 0.62656726560211 0.93750000000000 0.46658941759210 127.600 > 89 93 Te 0.37343273439789 0.06250000000000 0.53341058240790 127.600 > 93 94 Te 0.37343273439789 0.31250000000000 0.53341058240790 127.600 > 93 95 Te 0.37343273439789 0.56250000000000 0.53341058240790 127.600 > 93 96 Te 0.37343273439789 0.81250000000000 0.53341058240790 127.600 > 93 97 Te 0.03109005036281 0.18750000000000 0.78638634350586 127.600 > 97 98 Te 0.03109005036281 0.43750000000000 0.78638634350586 127.600 > 97 99 Te 0.03109005036281 0.68750000000000 0.78638634350586 127.600 > 97 100 Te 0.03109005036281 0.93750000000000 0.78638634350586 127.600 > 97 101 Te 0.96890994963719 0.06250000000000 0.21361365649414 127.600 > 101 102 Te 0.96890994963719 0.31250000000000 0.21361365649414 127.600 > 101 103 Te 0.96890994963719 0.56250000000000 0.21361365649414 127.600 > 101 104 Te 0.96890994963719 0.81250000000000 0.21361365649414 127.600 > 101 105 Te 0.53109005036281 0.18750000000000 0.71361365649414 127.600 > 105 106 Te 0.53109005036281 0.43750000000000 0.71361365649414 127.600 > 105 107 Te 0.53109005036281 0.68750000000000 0.71361365649414 127.600 > 105 108 Te 0.53109005036281 0.93750000000000 0.71361365649414 127.600 > 105 109 Te 0.46890994963719 0.06250000000000 0.28638634350586 127.600 > 109 110 Te 0.46890994963719 0.31250000000000 0.28638634350586 127.600 > 109 111 Te 0.46890994963719 0.56250000000000 0.28638634350586 127.600 > 109 112 Te 0.46890994963719 0.81250000000000 0.28638634350586 127.600 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.6797225 0.0000000 0.0000000 0.0000000 15.4882947 0.0000000 0.0000000 0.0000000 14.3266107 -------------------------- Born effective charges -------------------------- 1 Sc 3.2284483 0.0000000 0.0372366 0.0000000 5.6322078 0.0000000 -0.0229828 0.0000000 5.4347369 2 Sc 3.2284483 0.0000000 0.0372366 0.0000000 5.6322078 0.0000000 -0.0229828 0.0000000 5.4347369 3 Sc 3.2284483 0.0000000 -0.0372366 0.0000000 5.6322078 0.0000000 0.0229828 0.0000000 5.4347369 4 Sc 3.2284483 0.0000000 -0.0372366 0.0000000 5.6322078 0.0000000 0.0229828 0.0000000 5.4347369 5 Sc 3.7226747 0.0000000 0.5362573 0.0000000 5.8837271 0.0000000 0.3179336 0.0000000 4.2577273 6 Sc 3.7226747 0.0000000 0.5362573 0.0000000 5.8837271 0.0000000 0.3179336 0.0000000 4.2577273 7 Sc 3.7226747 0.0000000 -0.5362573 0.0000000 5.8837271 0.0000000 -0.3179336 0.0000000 4.2577273 8 Sc 3.7226747 0.0000000 -0.5362573 0.0000000 5.8837271 0.0000000 -0.3179336 0.0000000 4.2577273 9 Sr 3.0221278 0.0000000 -0.1576091 0.0000000 2.5536407 0.0000000 0.2987585 0.0000000 3.0809670 10 Sr 3.0221278 0.0000000 -0.1576091 0.0000000 2.5536407 0.0000000 0.2987585 0.0000000 3.0809670 11 Sr 3.0221278 0.0000000 0.1576091 0.0000000 2.5536407 0.0000000 -0.2987585 0.0000000 3.0809670 12 Sr 3.0221278 0.0000000 0.1576091 0.0000000 2.5536407 0.0000000 -0.2987585 0.0000000 3.0809670 13 Te -2.2811171 0.0000000 0.2354043 0.0000000 -3.5320953 0.0000000 -0.3882614 0.0000000 -2.9428452 14 Te -2.2811171 0.0000000 0.2354043 0.0000000 -3.5320953 0.0000000 -0.3882614 0.0000000 -2.9428452 15 Te -2.2811171 0.0000000 -0.2354043 0.0000000 -3.5320953 0.0000000 0.3882614 0.0000000 -2.9428452 16 Te -2.2811171 0.0000000 -0.2354043 0.0000000 -3.5320953 0.0000000 0.3882614 0.0000000 -2.9428452 17 Te -3.5945318 0.0000000 0.0816317 0.0000000 -3.7110187 0.0000000 0.1489806 0.0000000 -2.3117906 18 Te -3.5945318 0.0000000 0.0816317 0.0000000 -3.7110187 0.0000000 0.1489806 0.0000000 -2.3117906 19 Te -3.5945318 0.0000000 -0.0816317 0.0000000 -3.7110187 0.0000000 -0.1489806 0.0000000 -2.3117906 20 Te -3.5945318 0.0000000 -0.0816317 0.0000000 -3.7110187 0.0000000 -0.1489806 0.0000000 -2.3117906 21 Te -2.0429772 0.0000000 -0.2995332 0.0000000 -3.7046320 0.0000000 -0.0872697 0.0000000 -3.1628260 22 Te -2.0429772 0.0000000 -0.2995332 0.0000000 -3.7046320 0.0000000 -0.0872697 0.0000000 -3.1628260 23 Te -2.0429772 0.0000000 0.2995332 0.0000000 -3.7046320 0.0000000 0.0872697 0.0000000 -3.1628260 24 Te -2.0429772 0.0000000 0.2995332 0.0000000 -3.7046320 0.0000000 0.0872697 0.0000000 -3.1628260 25 Te -2.0546246 0.0000000 -0.7824129 0.0000000 -3.1218295 0.0000000 -1.0969497 0.0000000 -4.3559695 26 Te -2.0546246 0.0000000 -0.7824129 0.0000000 -3.1218295 0.0000000 -1.0969497 0.0000000 -4.3559695 27 Te -2.0546246 0.0000000 0.7824129 0.0000000 -3.1218295 0.0000000 1.0969497 0.0000000 -4.3559695 28 Te -2.0546246 0.0000000 0.7824129 0.0000000 -3.1218295 0.0000000 1.0969497 0.0000000 -4.3559695 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) 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 ... [ 4 12 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: 0.44, Number of G-points: 293, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 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 1.062 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.619 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 5.266 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.393 ( 0.000 0.000 0.000) 0.000 5.756 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 7.044 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.152 ( 0.000 0.000 0.000) 0.000 7.275 ( 0.000 0.000 0.000) 0.000 7.350 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 18.189 0.000 0.000) 18.189 0.392 ( 20.021 0.000 0.000) 20.021 0.708 ( 35.552 0.000 0.000) 35.552 0.974 ( -12.053 0.000 0.000) 12.053 1.038 ( -10.892 0.000 0.000) 10.892 1.079 ( 1.467 0.000 0.000) 1.467 1.187 ( -3.892 0.000 0.000) 3.892 1.352 ( 5.308 0.000 0.000) 5.308 1.404 ( -0.680 0.000 0.000) 0.680 1.419 ( -1.567 0.000 0.000) 1.567 1.468 ( -2.259 0.000 0.000) 2.259 1.510 ( -3.876 0.000 0.000) 3.876 1.644 ( -4.644 0.000 0.000) 4.644 1.671 ( 7.918 0.000 0.000) 7.918 1.673 ( -5.959 0.000 0.000) 5.959 1.685 ( 1.098 0.000 0.000) 1.098 1.697 ( 2.138 0.000 0.000) 2.138 1.728 ( 2.291 0.000 0.000) 2.291 1.822 ( 2.756 0.000 0.000) 2.756 1.932 ( 0.834 0.000 0.000) 0.834 2.059 ( 1.385 0.000 0.000) 1.385 2.106 ( -9.989 0.000 0.000) 9.989 2.153 ( 0.510 0.000 0.000) 0.510 2.254 ( 7.338 0.000 0.000) 7.338 2.305 ( -1.941 0.000 0.000) 1.941 2.334 ( 4.657 0.000 0.000) 4.657 2.448 ( 2.953 0.000 0.000) 2.953 2.466 ( 2.286 0.000 0.000) 2.286 2.545 ( -6.110 0.000 0.000) 6.110 2.560 ( -8.352 0.000 0.000) 8.352 2.585 ( -8.052 0.000 0.000) 8.052 2.593 ( -6.448 0.000 0.000) 6.448 2.736 ( 3.051 0.000 0.000) 3.051 2.754 ( -6.996 0.000 0.000) 6.996 2.806 ( -7.823 0.000 0.000) 7.823 2.855 ( -2.325 0.000 0.000) 2.325 2.892 ( 2.071 0.000 0.000) 2.071 2.925 ( 1.821 0.000 0.000) 1.821 2.945 ( -0.234 0.000 0.000) 0.234 2.953 ( -0.286 0.000 0.000) 0.286 3.067 ( -2.766 0.000 0.000) 2.766 3.095 ( -2.188 0.000 0.000) 2.188 3.145 ( 3.688 0.000 0.000) 3.688 3.176 ( 7.270 0.000 0.000) 7.270 3.241 ( 2.471 0.000 0.000) 2.471 3.293 ( -1.715 0.000 0.000) 1.715 3.316 ( 2.844 0.000 0.000) 2.844 3.319 ( 1.720 0.000 0.000) 1.720 3.341 ( -1.828 0.000 0.000) 1.828 3.389 ( 0.797 0.000 0.000) 0.797 3.409 ( -1.789 0.000 0.000) 1.789 3.428 ( -0.613 0.000 0.000) 0.613 3.516 ( 0.764 0.000 0.000) 0.764 3.674 ( -1.436 0.000 0.000) 1.436 3.841 ( 3.403 0.000 0.000) 3.403 3.844 ( 2.659 0.000 0.000) 2.659 4.019 ( -0.033 0.000 0.000) 0.033 4.025 ( -0.722 0.000 0.000) 0.722 4.092 ( 1.282 0.000 0.000) 1.282 4.115 ( 1.298 0.000 0.000) 1.298 4.589 ( 0.390 0.000 0.000) 0.390 4.602 ( -0.124 0.000 0.000) 0.124 4.621 ( 0.124 0.000 0.000) 0.124 4.628 ( -0.198 0.000 0.000) 0.198 4.824 ( 0.078 0.000 0.000) 0.078 4.833 ( -0.255 0.000 0.000) 0.255 4.980 ( 0.090 0.000 0.000) 0.090 4.984 ( -0.078 0.000 0.000) 0.078 5.352 ( 5.825 0.000 0.000) 5.825 5.421 ( 2.411 0.000 0.000) 2.411 5.576 ( -0.063 0.000 0.000) 0.063 5.676 ( -5.091 0.000 0.000) 5.091 5.969 ( 7.298 0.000 0.000) 7.298 6.020 ( 1.303 0.000 0.000) 1.303 6.276 ( 0.651 0.000 0.000) 0.651 6.602 ( -9.700 0.000 0.000) 9.700 6.758 ( 4.447 0.000 0.000) 4.447 6.794 ( 4.112 0.000 0.000) 4.112 6.990 ( -5.030 0.000 0.000) 5.030 7.033 ( -5.313 0.000 0.000) 5.313 7.078 ( 0.055 0.000 0.000) 0.055 7.082 ( -1.925 0.000 0.000) 1.925 7.328 ( 3.037 0.000 0.000) 3.037 7.363 ( 0.354 0.000 0.000) 0.354 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -16.661 0.000 0.000) 16.661 0.689 ( 16.661 0.000 0.000) 16.661 0.755 ( -17.555 0.000 0.000) 17.555 0.755 ( 17.555 0.000 0.000) 17.555 1.113 ( -3.995 0.000 0.000) 3.995 1.113 ( 3.995 0.000 0.000) 3.995 1.353 ( -27.353 0.000 0.000) 27.353 1.353 ( 27.353 0.000 0.000) 27.353 1.419 ( -2.260 0.000 0.000) 2.260 1.419 ( 2.260 0.000 0.000) 2.260 1.439 ( -2.604 0.000 0.000) 2.604 1.439 ( 2.604 0.000 0.000) 2.604 1.490 ( -8.074 0.000 0.000) 8.074 1.490 ( 8.074 0.000 0.000) 8.074 1.719 ( -0.246 0.000 0.000) 0.246 1.719 ( 0.246 0.000 0.000) 0.246 1.788 ( -5.135 0.000 0.000) 5.135 1.788 ( 5.135 0.000 0.000) 5.135 1.803 ( -4.817 0.000 0.000) 4.817 1.803 ( 4.817 0.000 0.000) 4.817 2.126 ( -3.553 0.000 0.000) 3.553 2.126 ( 3.553 0.000 0.000) 3.553 2.210 ( -9.699 0.000 0.000) 9.699 2.210 ( 9.699 0.000 0.000) 9.699 2.406 ( -8.005 0.000 0.000) 8.005 2.406 ( 8.005 0.000 0.000) 8.005 2.454 ( -7.396 0.000 0.000) 7.396 2.454 ( 7.396 0.000 0.000) 7.396 2.454 ( -0.471 0.000 0.000) 0.471 2.454 ( 0.471 0.000 0.000) 0.471 2.529 ( -1.466 0.000 0.000) 1.466 2.529 ( 1.466 0.000 0.000) 1.466 2.628 ( -0.364 0.000 0.000) 0.364 2.628 ( 0.364 0.000 0.000) 0.364 2.836 ( -1.468 0.000 0.000) 1.468 2.836 ( 1.468 0.000 0.000) 1.468 2.930 ( -1.477 0.000 0.000) 1.477 2.930 ( 1.477 0.000 0.000) 1.477 2.946 ( -0.550 0.000 0.000) 0.550 2.946 ( 0.550 0.000 0.000) 0.550 3.049 ( -1.412 0.000 0.000) 1.412 3.049 ( 1.412 0.000 0.000) 1.412 3.223 ( -3.871 0.000 0.000) 3.871 3.223 ( 3.871 0.000 0.000) 3.871 3.295 ( -2.823 0.000 0.000) 2.823 3.295 ( 2.823 0.000 0.000) 2.823 3.299 ( -3.795 0.000 0.000) 3.795 3.299 ( 3.795 0.000 0.000) 3.795 3.364 ( -2.664 0.000 0.000) 2.664 3.364 ( 2.664 0.000 0.000) 2.664 3.408 ( -1.382 0.000 0.000) 1.382 3.408 ( 1.382 0.000 0.000) 1.382 3.599 ( -6.020 0.000 0.000) 6.020 3.599 ( 6.020 0.000 0.000) 6.020 3.874 ( -0.048 0.000 0.000) 0.048 3.874 ( 0.048 0.000 0.000) 0.048 4.020 ( -0.005 0.000 0.000) 0.005 4.020 ( 0.005 0.000 0.000) 0.005 4.119 ( -0.969 0.000 0.000) 0.969 4.119 ( 0.969 0.000 0.000) 0.969 4.597 ( -0.398 0.000 0.000) 0.398 4.597 ( 0.398 0.000 0.000) 0.398 4.624 ( -0.202 0.000 0.000) 0.202 4.624 ( 0.202 0.000 0.000) 0.202 4.828 ( -0.244 0.000 0.000) 0.244 4.828 ( 0.244 0.000 0.000) 0.244 4.982 ( -0.119 0.000 0.000) 0.119 4.982 ( 0.119 0.000 0.000) 0.119 5.440 ( -1.906 0.000 0.000) 1.906 5.440 ( 1.906 0.000 0.000) 1.906 5.595 ( -2.824 0.000 0.000) 2.824 5.595 ( 2.824 0.000 0.000) 2.824 6.043 ( -0.058 0.000 0.000) 0.058 6.043 ( 0.058 0.000 0.000) 0.058 6.386 ( -10.855 0.000 0.000) 10.855 6.386 ( 10.855 0.000 0.000) 10.855 6.869 ( -5.959 0.000 0.000) 5.959 6.869 ( 5.959 0.000 0.000) 5.959 6.903 ( -6.036 0.000 0.000) 6.036 6.903 ( 6.036 0.000 0.000) 6.036 7.077 ( -0.118 0.000 0.000) 0.118 7.077 ( 0.118 0.000 0.000) 0.118 7.363 ( -0.651 0.000 0.000) 0.651 7.363 ( 0.651 0.000 0.000) 0.651 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 0.000 20.743 0.000) 20.743 0.478 ( 0.000 23.754 0.000) 23.754 0.789 ( 0.000 37.933 0.000) 37.933 1.115 ( 0.000 5.116 0.000) 5.116 1.190 ( 0.000 7.349 0.000) 7.349 1.231 ( 0.000 6.911 0.000) 6.911 1.264 ( 0.000 3.002 0.000) 3.002 1.380 ( 0.000 4.712 0.000) 4.712 1.439 ( 0.000 -0.873 0.000) 0.873 1.499 ( 0.000 6.204 0.000) 6.204 1.515 ( 0.000 0.457 0.000) 0.457 1.573 ( 0.000 -0.847 0.000) 0.847 1.576 ( 0.000 6.934 0.000) 6.934 1.631 ( 0.000 3.158 0.000) 3.158 1.703 ( 0.000 0.396 0.000) 0.396 1.757 ( 0.000 11.719 0.000) 11.719 1.765 ( 0.000 1.402 0.000) 1.402 1.819 ( 0.000 9.775 0.000) 9.775 1.911 ( 0.000 1.567 0.000) 1.567 1.924 ( 0.000 7.934 0.000) 7.934 2.087 ( 0.000 7.147 0.000) 7.147 2.138 ( 0.000 -3.340 0.000) 3.340 2.138 ( 0.000 -0.649 0.000) 0.649 2.153 ( 0.000 -1.296 0.000) 1.296 2.320 ( 0.000 -0.235 0.000) 0.235 2.450 ( 0.000 3.698 0.000) 3.698 2.460 ( 0.000 -2.332 0.000) 2.332 2.540 ( 0.000 -5.679 0.000) 5.679 2.547 ( 0.000 10.997 0.000) 10.997 2.605 ( 0.000 1.814 0.000) 1.814 2.616 ( 0.000 -3.237 0.000) 3.237 2.633 ( 0.000 -0.154 0.000) 0.154 2.714 ( 0.000 2.167 0.000) 2.167 2.841 ( 0.000 -3.447 0.000) 3.447 2.863 ( 0.000 3.527 0.000) 3.527 2.877 ( 0.000 -3.394 0.000) 3.394 2.896 ( 0.000 0.661 0.000) 0.661 2.939 ( 0.000 -0.514 0.000) 0.514 2.942 ( 0.000 3.178 0.000) 3.178 2.978 ( 0.000 2.261 0.000) 2.261 2.983 ( 0.000 4.697 0.000) 4.697 3.032 ( 0.000 -4.190 0.000) 4.190 3.053 ( 0.000 -0.976 0.000) 0.976 3.156 ( 0.000 2.850 0.000) 2.850 3.177 ( 0.000 0.659 0.000) 0.659 3.288 ( 0.000 0.349 0.000) 0.349 3.289 ( 0.000 -2.237 0.000) 2.237 3.352 ( 0.000 -0.056 0.000) 0.056 3.367 ( 0.000 1.454 0.000) 1.454 3.374 ( 0.000 6.660 0.000) 6.660 3.418 ( 0.000 3.698 0.000) 3.698 3.468 ( 0.000 2.807 0.000) 2.807 3.548 ( 0.000 2.293 0.000) 2.293 3.647 ( 0.000 -3.782 0.000) 3.782 3.747 ( 0.000 -2.996 0.000) 2.996 3.804 ( 0.000 -0.034 0.000) 0.034 3.986 ( 0.000 -6.667 0.000) 6.667 3.998 ( 0.000 -2.270 0.000) 2.270 4.011 ( 0.000 -2.079 0.000) 2.079 4.032 ( 0.000 -4.132 0.000) 4.132 4.745 ( 0.000 12.345 0.000) 12.345 4.760 ( 0.000 14.411 0.000) 14.411 4.821 ( 0.000 15.689 0.000) 15.689 4.959 ( 0.000 10.785 0.000) 10.785 4.969 ( 0.000 10.141 0.000) 10.141 5.020 ( 0.000 14.856 0.000) 14.856 5.121 ( 0.000 10.393 0.000) 10.393 5.313 ( 0.000 5.344 0.000) 5.344 5.355 ( 0.000 8.308 0.000) 8.308 5.399 ( 0.000 0.594 0.000) 0.594 5.753 ( 0.000 -0.402 0.000) 0.402 5.949 ( 0.000 9.273 0.000) 9.273 6.011 ( 0.000 0.260 0.000) 0.260 6.240 ( 0.000 0.731 0.000) 0.731 6.273 ( 0.000 -1.796 0.000) 1.796 6.637 ( 0.000 -7.010 0.000) 7.010 6.657 ( 0.000 -7.923 0.000) 7.923 6.708 ( 0.000 -9.132 0.000) 9.132 6.954 ( 0.000 -8.679 0.000) 8.679 6.961 ( 0.000 -9.119 0.000) 9.119 6.998 ( 0.000 -0.553 0.000) 0.553 7.036 ( 0.000 -10.609 0.000) 10.609 7.165 ( 0.000 -10.558 0.000) 10.558 7.238 ( 0.000 -10.458 0.000) 10.458 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.08 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 10.121 18.659 0.000) 21.227 0.589 ( 14.503 13.822 0.000) 20.035 1.020 ( 17.604 23.959 0.000) 29.731 1.071 ( -7.327 11.917 0.000) 13.990 1.122 ( 1.531 4.724 0.000) 4.966 1.149 ( -9.714 8.744 0.000) 13.070 1.231 ( -2.362 4.589 0.000) 5.162 1.372 ( -3.408 -0.868 0.000) 3.516 1.404 ( 0.680 3.874 0.000) 3.933 1.469 ( 0.744 4.912 0.000) 4.968 1.558 ( -0.137 2.373 0.000) 2.376 1.560 ( 1.139 2.935 0.000) 3.149 1.635 ( -0.660 4.140 0.000) 4.193 1.676 ( -1.564 1.570 0.000) 2.217 1.690 ( 5.609 2.616 0.000) 6.189 1.756 ( 0.332 10.230 0.000) 10.236 1.777 ( 0.520 4.797 0.000) 4.825 1.861 ( 3.476 10.053 0.000) 10.636 1.927 ( 2.543 4.578 0.000) 5.237 1.991 ( 6.271 0.726 0.000) 6.312 2.004 ( -10.761 3.895 0.000) 11.444 2.058 ( -3.170 -0.211 0.000) 3.178 2.141 ( -0.294 -1.265 0.000) 1.299 2.234 ( 4.898 -1.036 0.000) 5.006 2.290 ( -3.641 -1.566 0.000) 3.964 2.405 ( -1.468 4.181 0.000) 4.431 2.422 ( -4.326 -5.021 0.000) 6.627 2.498 ( -3.789 -3.692 0.000) 5.291 2.534 ( -6.068 -1.827 0.000) 6.337 2.545 ( 0.477 6.797 0.000) 6.813 2.586 ( -5.138 0.842 0.000) 5.206 2.597 ( -1.040 2.792 0.000) 2.979 2.753 ( 4.378 2.650 0.000) 5.117 2.789 ( -3.231 0.571 0.000) 3.281 2.806 ( -6.437 0.481 0.000) 6.454 2.847 ( -1.158 -1.987 0.000) 2.300 2.899 ( 1.188 -0.317 0.000) 1.229 2.902 ( -1.614 -2.554 0.000) 3.021 2.933 ( -2.715 5.503 0.000) 6.136 2.955 ( -0.822 0.872 0.000) 1.198 3.023 ( 3.318 2.339 0.000) 4.060 3.084 ( 4.318 -2.492 0.000) 4.986 3.106 ( -3.486 2.836 0.000) 4.494 3.158 ( 6.417 -1.333 0.000) 6.554 3.243 ( 5.323 -1.502 0.000) 5.531 3.299 ( 1.504 -0.791 0.000) 1.699 3.302 ( -0.671 1.838 0.000) 1.957 3.337 ( -1.039 -0.139 0.000) 1.048 3.338 ( -0.873 1.908 0.000) 2.099 3.398 ( -1.886 1.560 0.000) 2.447 3.442 ( 2.131 2.874 0.000) 3.578 3.456 ( -1.049 2.425 0.000) 2.642 3.537 ( 0.878 2.483 0.000) 2.634 3.640 ( -0.457 -2.348 0.000) 2.392 3.809 ( 3.847 -2.602 0.000) 4.644 3.834 ( 2.008 -0.558 0.000) 2.084 3.976 ( -0.596 -4.996 0.000) 5.032 3.981 ( -0.714 -3.269 0.000) 3.346 4.028 ( 1.693 -3.304 0.000) 3.712 4.059 ( 1.334 -3.705 0.000) 3.937 4.755 ( 0.834 13.388 0.000) 13.414 4.764 ( 0.274 14.722 0.000) 14.725 4.830 ( 1.178 16.049 0.000) 16.092 4.936 ( -2.414 11.622 0.000) 11.870 4.980 ( 0.898 12.546 0.000) 12.579 5.015 ( -0.568 14.861 0.000) 14.871 5.130 ( 1.011 10.891 0.000) 10.938 5.254 ( -5.192 10.552 0.000) 11.760 5.410 ( 4.532 6.469 0.000) 7.899 5.433 ( 2.785 1.341 0.000) 3.091 5.716 ( -2.516 3.314 0.000) 4.160 5.893 ( -16.175 14.329 0.000) 21.609 6.025 ( 5.795 6.384 0.000) 8.622 6.062 ( -1.117 6.794 0.000) 6.885 6.272 ( 1.124 -1.192 0.000) 1.638 6.596 ( -8.602 -4.338 0.000) 9.634 6.677 ( 4.166 -7.450 0.000) 8.536 6.710 ( 3.015 -8.168 0.000) 8.707 6.903 ( -5.050 -7.945 0.000) 9.414 6.929 ( -5.403 -9.648 0.000) 11.058 6.966 ( -0.933 -6.235 0.000) 6.304 6.975 ( -1.833 -9.764 0.000) 9.934 7.213 ( 2.787 -10.930 0.000) 11.280 7.244 ( 0.385 -10.916 0.000) 10.923 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.08 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -8.673 11.394 0.000) 14.320 0.806 ( 8.673 11.394 0.000) 14.320 0.906 ( -11.072 10.968 0.000) 15.585 0.906 ( 11.072 10.968 0.000) 15.585 1.170 ( -3.676 5.290 0.000) 6.442 1.170 ( 3.676 5.290 0.000) 6.442 1.356 ( -0.095 1.352 0.000) 1.356 1.356 ( 0.095 1.352 0.000) 1.356 1.482 ( -16.970 11.937 0.000) 20.747 1.482 ( 16.970 11.937 0.000) 20.747 1.536 ( -3.167 4.582 0.000) 5.570 1.536 ( 3.167 4.582 0.000) 5.570 1.592 ( -4.679 3.800 0.000) 6.028 1.592 ( 4.679 3.800 0.000) 6.028 1.760 ( -1.249 9.164 0.000) 9.249 1.760 ( 1.249 9.164 0.000) 9.249 1.807 ( -5.679 2.137 0.000) 6.068 1.807 ( 5.679 2.137 0.000) 6.068 1.930 ( -3.221 9.503 0.000) 10.034 1.930 ( 3.221 9.503 0.000) 10.034 2.088 ( -5.241 -3.469 0.000) 6.285 2.088 ( 5.241 -3.469 0.000) 6.285 2.159 ( -9.439 -4.069 0.000) 10.279 2.159 ( 9.439 -4.069 0.000) 10.279 2.323 ( -4.819 -3.989 0.000) 6.256 2.323 ( 4.819 -3.989 0.000) 6.256 2.443 ( -4.051 -0.233 0.000) 4.058 2.443 ( 4.051 -0.233 0.000) 4.058 2.460 ( -2.082 1.384 0.000) 2.500 2.460 ( 2.082 1.384 0.000) 2.500 2.619 ( -2.817 0.372 0.000) 2.841 2.619 ( 2.817 0.372 0.000) 2.841 2.693 ( -4.222 9.952 0.000) 10.810 2.693 ( 4.222 9.952 0.000) 10.810 2.846 ( -1.030 -4.742 0.000) 4.853 2.846 ( 1.030 -4.742 0.000) 4.853 2.886 ( -0.690 1.248 0.000) 1.426 2.886 ( 0.690 1.248 0.000) 1.426 2.936 ( -1.447 1.439 0.000) 2.041 2.936 ( 1.447 1.439 0.000) 2.041 3.059 ( -1.385 2.245 0.000) 2.638 3.059 ( 1.385 2.245 0.000) 2.638 3.179 ( -4.491 -2.843 0.000) 5.315 3.179 ( 4.491 -2.843 0.000) 5.315 3.297 ( -1.238 0.490 0.000) 1.331 3.297 ( 1.238 0.490 0.000) 1.331 3.319 ( -1.053 2.294 0.000) 2.524 3.319 ( 1.053 2.294 0.000) 2.524 3.361 ( -2.890 -1.105 0.000) 3.094 3.361 ( 2.890 -1.105 0.000) 3.094 3.441 ( -0.189 2.131 0.000) 2.139 3.441 ( 0.189 2.131 0.000) 2.139 3.598 ( -3.737 0.592 0.000) 3.784 3.598 ( 3.737 0.592 0.000) 3.784 3.852 ( -0.474 -1.670 0.000) 1.736 3.852 ( 0.474 -1.670 0.000) 1.736 3.973 ( -0.222 -3.992 0.000) 3.998 3.973 ( 0.222 -3.992 0.000) 3.998 4.061 ( -1.157 -3.704 0.000) 3.881 4.061 ( 1.157 -3.704 0.000) 3.881 4.766 ( -0.172 14.813 0.000) 14.814 4.766 ( 0.172 14.813 0.000) 14.814 4.874 ( -3.361 15.643 0.000) 16.000 4.874 ( 3.361 15.643 0.000) 16.000 4.999 ( -1.035 14.145 0.000) 14.183 4.999 ( 1.035 14.145 0.000) 14.183 5.167 ( -3.160 12.825 0.000) 13.209 5.167 ( 3.160 12.825 0.000) 13.209 5.468 ( -0.326 3.049 0.000) 3.067 5.468 ( 0.326 3.049 0.000) 3.067 5.707 ( -3.153 10.031 0.000) 10.515 5.707 ( 3.153 10.031 0.000) 10.515 6.077 ( -0.564 4.077 0.000) 4.116 6.077 ( 0.564 4.077 0.000) 4.116 6.390 ( -10.852 -0.816 0.000) 10.883 6.390 ( 10.852 -0.816 0.000) 10.883 6.780 ( -3.967 -8.697 0.000) 9.559 6.780 ( 3.967 -8.697 0.000) 9.559 6.810 ( -3.690 -8.401 0.000) 9.176 6.810 ( 3.690 -8.401 0.000) 9.176 6.962 ( -0.247 -9.404 0.000) 9.407 6.962 ( 0.247 -9.404 0.000) 9.407 7.245 ( -0.571 -11.101 0.000) 11.115 7.245 ( 0.571 -11.101 0.000) 11.115 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 0.000 19.830 0.000) 19.830 0.934 ( 0.000 22.091 0.000) 22.091 1.244 ( 0.000 7.129 0.000) 7.129 1.348 ( 0.000 4.675 0.000) 4.675 1.348 ( 0.000 5.800 0.000) 5.800 1.364 ( 0.000 7.110 0.000) 7.110 1.432 ( 0.000 21.566 0.000) 21.566 1.449 ( 0.000 2.106 0.000) 2.106 1.489 ( 0.000 8.641 0.000) 8.641 1.571 ( 0.000 0.860 0.000) 0.860 1.600 ( 0.000 5.023 0.000) 5.023 1.626 ( 0.000 15.054 0.000) 15.054 1.708 ( 0.000 5.045 0.000) 5.045 1.710 ( 0.000 1.325 0.000) 1.325 1.760 ( 0.000 9.696 0.000) 9.696 1.785 ( 0.000 0.417 0.000) 0.417 1.860 ( 0.000 -2.599 0.000) 2.599 1.999 ( 0.000 6.785 0.000) 6.785 2.072 ( 0.000 3.770 0.000) 3.770 2.086 ( 0.000 2.103 0.000) 2.103 2.122 ( 0.000 -0.001 0.000) 0.001 2.136 ( 0.000 0.556 0.000) 0.556 2.158 ( 0.000 18.399 0.000) 18.399 2.320 ( 0.000 -0.174 0.000) 0.174 2.341 ( 0.000 13.238 0.000) 13.238 2.348 ( 0.000 -5.555 0.000) 5.555 2.426 ( 0.000 -5.328 0.000) 5.328 2.514 ( 0.000 3.994 0.000) 3.994 2.568 ( 0.000 -0.115 0.000) 0.115 2.650 ( 0.000 2.737 0.000) 2.737 2.669 ( 0.000 3.450 0.000) 3.450 2.748 ( 0.000 -2.152 0.000) 2.152 2.795 ( 0.000 9.542 0.000) 9.542 2.823 ( 0.000 -2.335 0.000) 2.335 2.837 ( 0.000 -5.812 0.000) 5.812 2.842 ( 0.000 6.307 0.000) 6.307 2.908 ( 0.000 -4.555 0.000) 4.555 2.933 ( 0.000 1.442 0.000) 1.442 2.976 ( 0.000 0.107 0.000) 0.107 2.993 ( 0.000 7.272 0.000) 7.272 3.046 ( 0.000 1.251 0.000) 1.251 3.062 ( 0.000 5.801 0.000) 5.801 3.098 ( 0.000 3.552 0.000) 3.552 3.191 ( 0.000 0.256 0.000) 0.256 3.226 ( 0.000 2.938 0.000) 2.938 3.249 ( 0.000 0.322 0.000) 0.322 3.342 ( 0.000 4.531 0.000) 4.531 3.371 ( 0.000 1.902 0.000) 1.902 3.442 ( 0.000 5.314 0.000) 5.314 3.469 ( 0.000 0.640 0.000) 0.640 3.491 ( 0.000 4.733 0.000) 4.733 3.504 ( 0.000 0.746 0.000) 0.746 3.580 ( 0.000 -2.729 0.000) 2.729 3.586 ( 0.000 0.957 0.000) 0.957 3.676 ( 0.000 -3.738 0.000) 3.738 3.817 ( 0.000 1.489 0.000) 1.489 3.885 ( 0.000 -2.946 0.000) 2.946 3.945 ( 0.000 -2.531 0.000) 2.531 3.970 ( 0.000 -1.781 0.000) 1.781 3.974 ( 0.000 -1.180 0.000) 1.180 4.987 ( 0.000 9.793 0.000) 9.793 4.988 ( 0.000 6.491 0.000) 6.491 5.113 ( 0.000 11.328 0.000) 11.328 5.165 ( 0.000 7.588 0.000) 7.588 5.209 ( 0.000 12.205 0.000) 12.205 5.260 ( 0.000 8.875 0.000) 8.875 5.282 ( 0.000 5.248 0.000) 5.248 5.416 ( 0.000 0.967 0.000) 0.967 5.506 ( 0.000 13.999 0.000) 13.999 5.618 ( 0.000 14.070 0.000) 14.070 5.747 ( 0.000 1.172 0.000) 1.172 5.995 ( 0.000 -3.252 0.000) 3.252 6.147 ( 0.000 -11.575 0.000) 11.575 6.167 ( 0.000 -10.835 0.000) 10.835 6.192 ( 0.000 12.167 0.000) 12.167 6.465 ( 0.000 -10.973 0.000) 10.973 6.473 ( 0.000 -8.856 0.000) 8.856 6.543 ( 0.000 -4.581 0.000) 4.581 6.729 ( 0.000 -12.689 0.000) 12.689 6.751 ( 0.000 -10.691 0.000) 10.691 6.838 ( 0.000 -4.992 0.000) 4.992 6.898 ( 0.000 -14.494 0.000) 14.494 6.979 ( 0.000 -1.455 0.000) 1.455 6.993 ( 0.000 -12.223 0.000) 12.223 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.25 0.17 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 7.142 15.794 0.000) 17.334 0.983 ( 4.843 20.257 0.000) 20.828 1.232 ( -1.918 7.733 0.000) 7.967 1.302 ( -3.447 12.539 0.000) 13.004 1.310 ( -9.043 6.977 0.000) 11.421 1.359 ( 0.277 7.869 0.000) 7.873 1.391 ( -1.276 2.616 0.000) 2.910 1.498 ( 0.549 6.366 0.000) 6.390 1.518 ( 4.803 7.412 0.000) 8.832 1.570 ( 1.517 1.189 0.000) 1.928 1.581 ( 2.213 9.790 0.000) 10.037 1.661 ( 2.836 13.985 0.000) 14.270 1.719 ( -1.181 3.752 0.000) 3.934 1.762 ( 5.112 6.926 0.000) 8.609 1.782 ( 0.231 3.889 0.000) 3.896 1.827 ( 5.558 -0.206 0.000) 5.561 1.892 ( 3.146 2.358 0.000) 3.931 1.992 ( -0.796 7.101 0.000) 7.145 1.997 ( -4.905 -0.105 0.000) 4.906 2.088 ( -0.923 0.216 0.000) 0.948 2.108 ( -1.005 2.811 0.000) 2.985 2.131 ( -2.426 11.558 0.000) 11.810 2.154 ( -1.159 0.694 0.000) 1.351 2.231 ( -8.011 -4.210 0.000) 9.050 2.337 ( -0.011 12.649 0.000) 12.649 2.355 ( -0.366 1.632 0.000) 1.673 2.435 ( 1.402 -1.398 0.000) 1.980 2.480 ( -2.369 5.656 0.000) 6.132 2.526 ( -2.481 2.466 0.000) 3.498 2.620 ( -3.557 2.875 0.000) 4.573 2.666 ( -4.398 -1.196 0.000) 4.557 2.673 ( -0.950 5.810 0.000) 5.887 2.776 ( -2.103 -1.919 0.000) 2.847 2.783 ( -0.832 2.430 0.000) 2.569 2.849 ( -1.686 -2.190 0.000) 2.764 2.872 ( 0.353 6.331 0.000) 6.340 2.876 ( 2.184 0.736 0.000) 2.305 2.896 ( -2.968 1.274 0.000) 3.230 3.014 ( 2.028 -1.335 0.000) 2.428 3.018 ( -1.544 5.584 0.000) 5.793 3.039 ( 5.473 3.366 0.000) 6.426 3.137 ( 1.405 5.081 0.000) 5.271 3.140 ( 1.608 -0.177 0.000) 1.618 3.162 ( -0.995 2.720 0.000) 2.896 3.227 ( 2.110 0.630 0.000) 2.202 3.271 ( 2.621 -0.281 0.000) 2.636 3.352 ( -0.038 1.981 0.000) 1.981 3.364 ( -0.944 3.282 0.000) 3.415 3.416 ( -1.751 4.789 0.000) 5.099 3.421 ( -3.406 1.020 0.000) 3.555 3.483 ( -1.071 0.623 0.000) 1.239 3.510 ( -0.269 3.519 0.000) 3.529 3.579 ( 0.855 0.659 0.000) 1.080 3.603 ( 1.718 -2.101 0.000) 2.714 3.756 ( 5.323 -2.342 0.000) 5.815 3.835 ( 0.820 1.074 0.000) 1.351 3.885 ( 0.149 -2.995 0.000) 2.999 3.915 ( -1.361 -2.710 0.000) 3.032 3.985 ( 1.145 -1.162 0.000) 1.631 4.000 ( 1.407 -2.020 0.000) 2.461 5.019 ( 3.074 10.485 0.000) 10.927 5.022 ( 3.220 8.120 0.000) 8.735 5.125 ( 0.275 12.025 0.000) 12.028 5.145 ( -1.979 9.116 0.000) 9.328 5.228 ( 1.661 10.455 0.000) 10.586 5.268 ( 0.606 9.301 0.000) 9.320 5.287 ( 1.013 4.500 0.000) 4.613 5.401 ( -1.864 3.502 0.000) 3.967 5.530 ( 2.630 11.159 0.000) 11.465 5.622 ( -0.003 12.790 0.000) 12.790 5.760 ( 1.810 0.898 0.000) 2.020 5.953 ( -4.609 -2.952 0.000) 5.473 6.165 ( 2.291 -10.539 0.000) 10.785 6.176 ( 0.912 -4.950 0.000) 5.033 6.203 ( 0.700 7.677 0.000) 7.709 6.434 ( -9.499 -5.376 0.000) 10.915 6.491 ( 2.656 -11.707 0.000) 12.005 6.501 ( 2.574 -10.318 0.000) 10.634 6.697 ( -2.935 -11.076 0.000) 11.458 6.745 ( -4.865 -4.696 0.000) 6.762 6.772 ( 0.714 -8.746 0.000) 8.775 6.922 ( -4.287 -2.865 0.000) 5.157 6.949 ( 2.556 -13.209 0.000) 13.454 6.996 ( -0.704 -10.000 0.000) 10.024 ======================= Grid point 12 (9/42) ======================= q-point: (-0.50 0.17 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -6.032 11.407 0.000) 12.904 1.057 ( 6.032 11.407 0.000) 12.904 1.140 ( -1.646 13.916 0.000) 14.013 1.140 ( 1.646 13.916 0.000) 14.013 1.313 ( -3.159 9.003 0.000) 9.541 1.313 ( 3.159 9.003 0.000) 9.541 1.438 ( -4.143 6.086 0.000) 7.362 1.438 ( 4.143 6.086 0.000) 7.362 1.607 ( -1.073 2.565 0.000) 2.781 1.607 ( 1.073 2.565 0.000) 2.781 1.631 ( -6.338 2.902 0.000) 6.970 1.631 ( 6.338 2.902 0.000) 6.970 1.764 ( -4.444 7.945 0.000) 9.103 1.764 ( 4.444 7.945 0.000) 9.103 1.883 ( -6.040 9.155 0.000) 10.968 1.883 ( 6.040 9.155 0.000) 10.968 1.946 ( -4.297 5.359 0.000) 6.869 1.946 ( 4.297 5.359 0.000) 6.869 1.999 ( -7.043 -3.418 0.000) 7.829 1.999 ( 7.043 -3.418 0.000) 7.829 2.095 ( -1.955 -1.296 0.000) 2.346 2.095 ( 1.955 -1.296 0.000) 2.346 2.122 ( -0.421 4.979 0.000) 4.997 2.122 ( 0.421 4.979 0.000) 4.997 2.340 ( -0.434 7.176 0.000) 7.189 2.340 ( 0.434 7.176 0.000) 7.189 2.459 ( -0.288 4.281 0.000) 4.290 2.459 ( 0.288 4.281 0.000) 4.290 2.537 ( -3.463 5.996 0.000) 6.924 2.537 ( 3.463 5.996 0.000) 6.924 2.638 ( -1.626 1.731 0.000) 2.375 2.638 ( 1.626 1.731 0.000) 2.375 2.767 ( -0.696 -2.445 0.000) 2.542 2.767 ( 0.696 -2.445 0.000) 2.542 2.847 ( -1.182 -3.099 0.000) 3.317 2.847 ( 1.182 -3.099 0.000) 3.317 2.894 ( -0.648 8.347 0.000) 8.372 2.894 ( 0.648 8.347 0.000) 8.372 3.020 ( -0.229 2.578 0.000) 2.588 3.020 ( 0.229 2.578 0.000) 2.588 3.120 ( -1.404 2.798 0.000) 3.130 3.120 ( 1.404 2.798 0.000) 3.130 3.143 ( -1.901 1.776 0.000) 2.601 3.143 ( 1.901 1.776 0.000) 2.601 3.304 ( -4.042 -0.467 0.000) 4.069 3.304 ( 4.042 -0.467 0.000) 4.069 3.340 ( -3.659 0.583 0.000) 3.705 3.340 ( 3.659 0.583 0.000) 3.705 3.387 ( -0.935 3.982 0.000) 4.091 3.387 ( 0.935 3.982 0.000) 4.091 3.484 ( -1.234 2.132 0.000) 2.464 3.484 ( 1.234 2.132 0.000) 2.464 3.610 ( -1.122 -0.523 0.000) 1.238 3.610 ( 1.122 -0.523 0.000) 1.238 3.826 ( -1.824 -0.351 0.000) 1.858 3.826 ( 1.824 -0.351 0.000) 1.858 3.896 ( -0.943 -3.096 0.000) 3.236 3.896 ( 0.943 -3.096 0.000) 3.236 4.007 ( -0.684 -1.654 0.000) 1.790 4.007 ( 0.684 -1.654 0.000) 1.790 5.079 ( -0.607 14.129 0.000) 14.142 5.079 ( 0.607 14.129 0.000) 14.142 5.102 ( -0.336 6.995 0.000) 7.003 5.102 ( 0.336 6.995 0.000) 7.003 5.258 ( -1.272 9.327 0.000) 9.413 5.258 ( 1.272 9.327 0.000) 9.413 5.343 ( -3.813 5.396 0.000) 6.607 5.343 ( 3.813 5.396 0.000) 6.607 5.593 ( -3.125 10.006 0.000) 10.483 5.593 ( 3.125 10.006 0.000) 10.483 5.837 ( -6.151 0.820 0.000) 6.205 5.837 ( 6.151 0.820 0.000) 6.205 6.196 ( -0.841 3.414 0.000) 3.516 6.196 ( 0.841 3.414 0.000) 3.516 6.260 ( -7.257 -11.767 0.000) 13.825 6.260 ( 7.257 -11.767 0.000) 13.825 6.540 ( -0.547 -13.998 0.000) 14.009 6.540 ( 0.547 -13.998 0.000) 14.009 6.661 ( -1.410 -4.441 0.000) 4.659 6.661 ( 1.410 -4.441 0.000) 4.659 6.830 ( -4.554 -2.406 0.000) 5.151 6.830 ( 4.554 -2.406 0.000) 5.151 6.981 ( -0.930 -13.017 0.000) 13.050 6.981 ( 0.930 -13.017 0.000) 13.050 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.000 17.117 0.000) 17.117 1.347 ( 0.000 19.377 0.000) 19.377 1.374 ( 0.000 5.943 0.000) 5.943 1.409 ( 0.000 2.413 0.000) 2.413 1.425 ( 0.000 3.612 0.000) 3.612 1.527 ( 0.000 5.408 0.000) 5.408 1.530 ( 0.000 8.689 0.000) 8.689 1.619 ( 0.000 4.506 0.000) 4.506 1.685 ( 0.000 11.003 0.000) 11.003 1.694 ( 0.000 7.717 0.000) 7.717 1.749 ( 0.000 11.858 0.000) 11.858 1.762 ( 0.000 3.740 0.000) 3.740 1.787 ( 0.000 0.700 0.000) 0.700 1.790 ( 0.000 3.906 0.000) 3.906 1.862 ( 0.000 2.294 0.000) 2.294 1.924 ( 0.000 6.972 0.000) 6.972 2.005 ( 0.000 7.812 0.000) 7.812 2.020 ( 0.000 -4.166 0.000) 4.166 2.081 ( 0.000 -0.428 0.000) 0.428 2.113 ( 0.000 -0.884 0.000) 0.884 2.124 ( 0.000 9.405 0.000) 9.405 2.132 ( 0.000 -2.150 0.000) 2.150 2.267 ( 0.000 -1.308 0.000) 1.308 2.311 ( 0.000 1.862 0.000) 1.862 2.344 ( 0.000 -2.024 0.000) 2.024 2.454 ( 0.000 -0.928 0.000) 0.928 2.586 ( 0.000 12.426 0.000) 12.426 2.625 ( 0.000 3.850 0.000) 3.850 2.642 ( 0.000 6.599 0.000) 6.599 2.643 ( 0.000 -5.065 0.000) 5.065 2.711 ( 0.000 -4.630 0.000) 4.630 2.730 ( 0.000 1.960 0.000) 1.960 2.780 ( 0.000 -2.115 0.000) 2.115 2.780 ( 0.000 -0.861 0.000) 0.861 2.795 ( 0.000 9.108 0.000) 9.108 2.898 ( 0.000 -4.181 0.000) 4.181 2.903 ( 0.000 1.642 0.000) 1.642 3.020 ( 0.000 6.226 0.000) 6.226 3.037 ( 0.000 4.886 0.000) 4.886 3.063 ( 0.000 -0.230 0.000) 0.230 3.073 ( 0.000 -3.662 0.000) 3.662 3.165 ( 0.000 7.651 0.000) 7.651 3.213 ( 0.000 8.341 0.000) 8.341 3.252 ( 0.000 8.257 0.000) 8.257 3.255 ( 0.000 -0.565 0.000) 0.565 3.295 ( 0.000 2.386 0.000) 2.386 3.392 ( 0.000 -3.680 0.000) 3.680 3.421 ( 0.000 -5.445 0.000) 5.445 3.445 ( 0.000 5.028 0.000) 5.028 3.488 ( 0.000 -2.868 0.000) 2.868 3.518 ( 0.000 4.413 0.000) 4.413 3.546 ( 0.000 0.483 0.000) 0.483 3.571 ( 0.000 2.223 0.000) 2.223 3.619 ( 0.000 -1.201 0.000) 1.201 3.637 ( 0.000 6.080 0.000) 6.080 3.848 ( 0.000 1.084 0.000) 1.084 3.862 ( 0.000 -0.004 0.000) 0.004 3.933 ( 0.000 1.969 0.000) 1.969 3.956 ( 0.000 -0.264 0.000) 0.264 3.978 ( 0.000 1.542 0.000) 1.542 5.058 ( 0.000 1.779 0.000) 1.779 5.113 ( 0.000 3.558 0.000) 3.558 5.222 ( 0.000 0.327 0.000) 0.327 5.241 ( 0.000 0.488 0.000) 0.488 5.334 ( 0.000 -2.398 0.000) 2.398 5.348 ( 0.000 1.097 0.000) 1.097 5.351 ( 0.000 1.404 0.000) 1.404 5.420 ( 0.000 -0.858 0.000) 0.858 5.725 ( 0.000 1.831 0.000) 1.831 5.788 ( 0.000 9.640 0.000) 9.640 5.825 ( 0.000 -13.286 0.000) 13.286 5.871 ( 0.000 -13.537 0.000) 13.537 5.875 ( 0.000 -13.324 0.000) 13.324 5.875 ( 0.000 4.384 0.000) 4.384 6.096 ( 0.000 -18.229 0.000) 18.229 6.314 ( 0.000 -9.889 0.000) 9.889 6.445 ( 0.000 6.933 0.000) 6.933 6.475 ( 0.000 -4.152 0.000) 4.152 6.527 ( 0.000 -10.993 0.000) 10.993 6.559 ( 0.000 -1.304 0.000) 1.304 6.737 ( 0.000 0.166 0.000) 0.166 6.844 ( 0.000 -1.808 0.000) 1.808 6.877 ( 0.000 5.927 0.000) 5.927 6.938 ( 0.000 -2.698 0.000) 2.698 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.25 0.25 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 1.424 14.907 0.000) 14.975 1.357 ( -0.525 15.550 0.000) 15.559 1.386 ( 1.557 7.737 0.000) 7.892 1.426 ( -4.203 5.924 0.000) 7.263 1.463 ( 1.874 5.530 0.000) 5.839 1.465 ( 4.683 2.264 0.000) 5.201 1.540 ( -0.534 9.017 0.000) 9.033 1.621 ( -3.651 9.108 0.000) 9.812 1.646 ( 2.998 7.010 0.000) 7.624 1.672 ( -5.511 8.380 0.000) 10.030 1.727 ( 0.605 8.152 0.000) 8.174 1.781 ( -4.212 0.698 0.000) 4.269 1.808 ( 1.671 1.879 0.000) 2.515 1.816 ( 2.803 1.491 0.000) 3.175 1.825 ( 1.836 4.696 0.000) 5.042 1.993 ( 0.561 2.482 0.000) 2.545 2.006 ( 2.806 4.514 0.000) 5.315 2.013 ( -0.878 3.506 0.000) 3.614 2.037 ( -1.386 0.217 0.000) 1.403 2.105 ( -0.976 -1.731 0.000) 1.987 2.113 ( -3.275 2.511 0.000) 4.127 2.139 ( 0.401 -1.077 0.000) 1.149 2.179 ( -4.478 2.935 0.000) 5.355 2.251 ( -5.480 3.647 0.000) 6.583 2.402 ( 4.552 3.005 0.000) 5.454 2.493 ( 2.518 1.189 0.000) 2.785 2.554 ( -2.701 -1.147 0.000) 2.935 2.610 ( 2.099 1.137 0.000) 2.387 2.615 ( -3.609 6.907 0.000) 7.793 2.649 ( 2.086 8.855 0.000) 9.097 2.694 ( -3.501 -2.641 0.000) 4.385 2.743 ( 0.162 -0.596 0.000) 0.617 2.751 ( 0.301 -1.332 0.000) 1.365 2.792 ( -0.858 9.901 0.000) 9.939 2.793 ( 0.976 -1.334 0.000) 1.653 2.907 ( 1.977 0.211 0.000) 1.988 2.923 ( -3.624 2.451 0.000) 4.375 3.014 ( -1.340 5.980 0.000) 6.128 3.034 ( 0.967 4.132 0.000) 4.244 3.050 ( -2.765 -2.518 0.000) 3.739 3.112 ( 6.425 2.034 0.000) 6.740 3.170 ( -1.069 3.475 0.000) 3.636 3.224 ( 1.258 4.505 0.000) 4.677 3.249 ( 2.418 2.484 0.000) 3.467 3.257 ( -0.522 6.574 0.000) 6.595 3.303 ( 1.312 1.914 0.000) 2.321 3.361 ( -2.868 -2.539 0.000) 3.830 3.413 ( -0.132 -2.975 0.000) 2.978 3.459 ( -0.868 5.589 0.000) 5.656 3.469 ( -1.856 -1.346 0.000) 2.293 3.519 ( -0.207 4.115 0.000) 4.120 3.545 ( 1.091 -2.297 0.000) 2.543 3.555 ( 0.554 -2.017 0.000) 2.092 3.596 ( -2.933 5.888 0.000) 6.578 3.731 ( 6.924 0.194 0.000) 6.927 3.863 ( 0.372 0.399 0.000) 0.545 3.863 ( 0.126 0.225 0.000) 0.258 3.901 ( -1.932 2.257 0.000) 2.971 3.981 ( 1.420 -0.129 0.000) 1.426 3.987 ( 0.767 1.250 0.000) 1.467 5.102 ( 4.139 1.556 0.000) 4.421 5.144 ( 2.695 2.953 0.000) 3.998 5.248 ( 1.795 0.404 0.000) 1.840 5.255 ( 0.804 1.702 0.000) 1.882 5.337 ( 0.155 -0.908 0.000) 0.921 5.344 ( -0.304 0.657 0.000) 0.724 5.367 ( 1.517 1.149 0.000) 1.903 5.417 ( -0.394 -1.224 0.000) 1.286 5.717 ( -0.087 -2.108 0.000) 2.110 5.778 ( -0.914 5.324 0.000) 5.402 5.799 ( -1.927 -8.262 0.000) 8.484 5.828 ( -2.497 0.105 0.000) 2.499 5.901 ( 2.297 -14.604 0.000) 14.783 5.923 ( 2.435 -8.243 0.000) 8.596 6.096 ( 0.160 -16.368 0.000) 16.369 6.265 ( -5.120 -10.951 0.000) 12.089 6.368 ( -3.846 0.232 0.000) 3.853 6.411 ( -4.851 -4.505 0.000) 6.620 6.596 ( 3.584 -8.389 0.000) 9.123 6.623 ( 4.791 3.981 0.000) 6.229 6.750 ( -5.657 -6.205 0.000) 8.397 6.765 ( 1.671 4.482 0.000) 4.783 6.866 ( -0.025 4.487 0.000) 4.487 6.968 ( -0.008 0.525 0.000) 0.525 ======================= Grid point 17 (12/42) ======================= q-point: (-0.50 0.25 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -5.569 10.043 0.000) 11.484 1.262 ( 5.569 10.043 0.000) 11.484 1.415 ( -0.328 11.875 0.000) 11.880 1.415 ( 0.328 11.875 0.000) 11.880 1.507 ( -0.680 8.363 0.000) 8.390 1.507 ( 0.680 8.363 0.000) 8.390 1.561 ( -5.021 7.057 0.000) 8.661 1.561 ( 5.021 7.057 0.000) 8.661 1.643 ( -6.742 0.147 0.000) 6.744 1.643 ( 6.742 0.147 0.000) 6.744 1.714 ( -2.420 7.611 0.000) 7.987 1.714 ( 2.420 7.611 0.000) 7.987 1.836 ( -0.811 1.778 0.000) 1.954 1.836 ( 0.811 1.778 0.000) 1.954 1.944 ( -8.088 0.115 0.000) 8.089 1.944 ( 8.088 0.115 0.000) 8.089 1.983 ( -1.495 3.891 0.000) 4.168 1.983 ( 1.495 3.891 0.000) 4.168 2.053 ( -1.250 -1.835 0.000) 2.220 2.053 ( 1.250 -1.835 0.000) 2.220 2.139 ( -3.611 7.011 0.000) 7.886 2.139 ( 3.611 7.011 0.000) 7.886 2.156 ( -2.519 1.246 0.000) 2.811 2.156 ( 2.519 1.246 0.000) 2.811 2.502 ( -5.072 8.014 0.000) 9.484 2.502 ( 5.072 8.014 0.000) 9.484 2.525 ( -0.300 -2.902 0.000) 2.917 2.525 ( 0.300 -2.902 0.000) 2.917 2.666 ( -1.009 0.438 0.000) 1.101 2.666 ( 1.009 0.438 0.000) 1.101 2.747 ( -0.252 2.103 0.000) 2.118 2.747 ( 0.252 2.103 0.000) 2.118 2.752 ( -9.024 3.590 0.000) 9.712 2.752 ( 9.024 3.590 0.000) 9.712 2.788 ( -0.262 7.541 0.000) 7.546 2.788 ( 0.262 7.541 0.000) 7.546 2.978 ( -4.445 -1.251 0.000) 4.618 2.978 ( 4.445 -1.251 0.000) 4.618 3.038 ( -1.063 3.787 0.000) 3.933 3.038 ( 1.063 3.787 0.000) 3.933 3.182 ( -0.743 1.056 0.000) 1.292 3.182 ( 0.743 1.056 0.000) 1.292 3.233 ( -1.907 5.217 0.000) 5.554 3.233 ( 1.907 5.217 0.000) 5.554 3.296 ( -3.104 -0.115 0.000) 3.106 3.296 ( 3.104 -0.115 0.000) 3.106 3.387 ( -5.229 3.535 0.000) 6.311 3.387 ( 5.229 3.535 0.000) 6.311 3.431 ( -1.513 -0.565 0.000) 1.615 3.431 ( 1.513 -0.565 0.000) 1.615 3.537 ( -1.797 3.043 0.000) 3.534 3.537 ( 1.797 3.043 0.000) 3.534 3.569 ( -0.691 -1.493 0.000) 1.645 3.569 ( 0.691 -1.493 0.000) 1.645 3.836 ( -3.564 0.265 0.000) 3.574 3.836 ( 3.564 0.265 0.000) 3.574 3.871 ( -0.923 1.200 0.000) 1.514 3.871 ( 0.923 1.200 0.000) 1.514 3.997 ( -0.037 0.452 0.000) 0.453 3.997 ( 0.037 0.452 0.000) 0.453 5.172 ( -1.358 0.913 0.000) 1.636 5.172 ( 1.358 0.913 0.000) 1.636 5.259 ( -0.136 3.636 0.000) 3.638 5.259 ( 0.136 3.636 0.000) 3.638 5.339 ( -0.224 -0.393 0.000) 0.453 5.339 ( 0.224 -0.393 0.000) 0.453 5.400 ( -1.516 -0.297 0.000) 1.545 5.400 ( 1.516 -0.297 0.000) 1.545 5.743 ( -2.487 -9.520 0.000) 9.839 5.743 ( 2.487 -9.520 0.000) 9.839 5.789 ( -1.172 6.292 0.000) 6.400 5.789 ( 1.172 6.292 0.000) 6.400 5.941 ( -1.212 -13.908 0.000) 13.961 5.941 ( 1.212 -13.908 0.000) 13.961 6.142 ( -5.733 -10.828 0.000) 12.251 6.142 ( 5.733 -10.828 0.000) 12.251 6.344 ( -1.387 -3.641 0.000) 3.896 6.344 ( 1.387 -3.641 0.000) 3.896 6.652 ( -2.586 -4.308 0.000) 5.024 6.652 ( 2.586 -4.308 0.000) 5.024 6.733 ( -3.908 1.934 0.000) 4.360 6.733 ( 3.908 1.934 0.000) 4.360 6.921 ( -4.164 3.364 0.000) 5.354 6.921 ( 4.164 3.364 0.000) 5.354 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 0.000 5.792 0.000) 5.792 1.487 ( 0.000 5.569 0.000) 5.569 1.502 ( 0.000 4.205 0.000) 4.205 1.538 ( 0.000 11.796 0.000) 11.796 1.643 ( 0.000 6.427 0.000) 6.427 1.667 ( 0.000 9.123 0.000) 9.123 1.693 ( 0.000 9.652 0.000) 9.652 1.779 ( 0.000 11.711 0.000) 11.711 1.803 ( 0.000 4.021 0.000) 4.021 1.830 ( 0.000 2.467 0.000) 2.467 1.836 ( 0.000 4.176 0.000) 4.176 1.838 ( 0.000 1.268 0.000) 1.268 1.894 ( 0.000 8.027 0.000) 8.027 1.924 ( 0.000 -0.218 0.000) 0.218 1.943 ( 0.000 6.130 0.000) 6.130 2.015 ( 0.000 -2.982 0.000) 2.982 2.028 ( 0.000 9.655 0.000) 9.655 2.039 ( 0.000 -0.967 0.000) 0.967 2.081 ( 0.000 6.054 0.000) 6.054 2.099 ( 0.000 0.342 0.000) 0.342 2.147 ( 0.000 -2.447 0.000) 2.447 2.148 ( 0.000 5.079 0.000) 5.079 2.291 ( 0.000 3.073 0.000) 3.073 2.332 ( 0.000 2.905 0.000) 2.905 2.420 ( 0.000 -0.765 0.000) 0.765 2.426 ( 0.000 0.470 0.000) 0.470 2.498 ( 0.000 -9.198 0.000) 9.198 2.523 ( 0.000 -5.201 0.000) 5.201 2.627 ( 0.000 -5.473 0.000) 5.473 2.657 ( 0.000 -3.243 0.000) 3.243 2.736 ( 0.000 -1.837 0.000) 1.837 2.747 ( 0.000 5.398 0.000) 5.398 2.783 ( 0.000 -7.815 0.000) 7.815 2.844 ( 0.000 1.775 0.000) 1.775 2.858 ( 0.000 7.492 0.000) 7.492 2.917 ( 0.000 -4.628 0.000) 4.628 2.923 ( 0.000 3.291 0.000) 3.291 3.042 ( 0.000 0.158 0.000) 0.158 3.053 ( 0.000 2.124 0.000) 2.124 3.147 ( 0.000 4.757 0.000) 4.757 3.150 ( 0.000 8.647 0.000) 8.647 3.197 ( 0.000 -4.199 0.000) 4.199 3.241 ( 0.000 -7.122 0.000) 7.122 3.267 ( 0.000 -2.706 0.000) 2.706 3.272 ( 0.000 -8.608 0.000) 8.608 3.321 ( 0.000 -1.036 0.000) 1.036 3.340 ( 0.000 2.554 0.000) 2.554 3.386 ( 0.000 2.884 0.000) 2.884 3.472 ( 0.000 7.289 0.000) 7.289 3.505 ( 0.000 -4.209 0.000) 4.209 3.512 ( 0.000 2.951 0.000) 2.951 3.645 ( 0.000 5.911 0.000) 5.911 3.662 ( 0.000 5.006 0.000) 5.006 3.673 ( 0.000 7.776 0.000) 7.776 3.772 ( 0.000 6.652 0.000) 6.652 3.865 ( 0.000 0.332 0.000) 0.332 3.875 ( 0.000 1.552 0.000) 1.552 3.930 ( 0.000 -2.925 0.000) 2.925 3.990 ( 0.000 2.815 0.000) 2.815 4.020 ( 0.000 2.160 0.000) 2.160 5.085 ( 0.000 1.390 0.000) 1.390 5.144 ( 0.000 -0.408 0.000) 0.408 5.178 ( 0.000 -3.675 0.000) 3.675 5.202 ( 0.000 -4.027 0.000) 4.027 5.235 ( 0.000 -4.889 0.000) 4.889 5.259 ( 0.000 -8.467 0.000) 8.467 5.319 ( 0.000 -3.677 0.000) 3.677 5.393 ( 0.000 -1.397 0.000) 1.397 5.540 ( 0.000 -13.913 0.000) 13.913 5.606 ( 0.000 -9.093 0.000) 9.093 5.664 ( 0.000 -10.083 0.000) 10.083 5.702 ( 0.000 -5.676 0.000) 5.676 5.773 ( 0.000 -10.833 0.000) 10.833 5.837 ( 0.000 -5.455 0.000) 5.455 5.929 ( 0.000 0.857 0.000) 0.857 6.103 ( 0.000 -9.741 0.000) 9.741 6.424 ( 0.000 0.465 0.000) 0.465 6.433 ( 0.000 1.076 0.000) 1.076 6.540 ( 0.000 2.711 0.000) 2.711 6.611 ( 0.000 3.751 0.000) 3.751 6.819 ( 0.000 5.846 0.000) 5.846 6.862 ( 0.000 1.758 0.000) 1.758 6.876 ( 0.000 -3.286 0.000) 3.286 6.982 ( 0.000 3.701 0.000) 3.701 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 0.620 7.634 0.000) 7.659 1.507 ( 0.055 4.070 0.000) 4.070 1.510 ( 2.624 4.193 0.000) 4.947 1.542 ( -4.579 6.676 0.000) 8.096 1.553 ( 1.798 9.872 0.000) 10.035 1.682 ( -1.223 9.880 0.000) 9.955 1.710 ( 0.010 7.358 0.000) 7.358 1.727 ( -6.314 2.049 0.000) 6.638 1.776 ( -4.308 3.046 0.000) 5.276 1.810 ( -2.615 3.997 0.000) 4.776 1.840 ( 0.623 7.654 0.000) 7.679 1.855 ( 0.261 4.102 0.000) 4.111 1.869 ( -1.500 3.958 0.000) 4.233 1.874 ( 3.107 3.980 0.000) 5.049 1.947 ( 0.255 6.416 0.000) 6.421 1.975 ( -1.538 1.180 0.000) 1.939 2.021 ( -0.899 -1.018 0.000) 1.358 2.071 ( -1.051 -1.636 0.000) 1.944 2.103 ( 1.472 2.565 0.000) 2.957 2.144 ( -0.871 7.078 0.000) 7.131 2.146 ( 2.752 5.969 0.000) 6.573 2.181 ( 4.981 8.356 0.000) 9.728 2.245 ( -2.530 3.746 0.000) 4.520 2.345 ( 0.216 2.310 0.000) 2.320 2.374 ( -0.741 -1.831 0.000) 1.975 2.468 ( 2.676 -1.507 0.000) 3.071 2.483 ( -1.415 -6.425 0.000) 6.579 2.574 ( 1.581 -5.814 0.000) 6.025 2.582 ( -4.080 -6.643 0.000) 7.796 2.661 ( -6.420 -6.060 0.000) 8.828 2.691 ( 2.580 -1.709 0.000) 3.095 2.703 ( -3.213 -3.248 0.000) 4.569 2.805 ( 1.967 2.477 0.000) 3.163 2.831 ( 3.974 9.119 0.000) 9.947 2.874 ( 0.688 0.616 0.000) 0.923 2.980 ( 3.518 -1.937 0.000) 4.016 3.014 ( 5.483 4.856 0.000) 7.325 3.041 ( 0.273 0.413 0.000) 0.495 3.080 ( 1.832 4.396 0.000) 4.763 3.125 ( -0.244 -0.347 0.000) 0.424 3.165 ( -0.471 7.121 0.000) 7.136 3.199 ( 0.478 -0.233 0.000) 0.532 3.244 ( -1.890 -4.666 0.000) 5.034 3.265 ( -0.587 -5.932 0.000) 5.961 3.286 ( 1.571 -4.457 0.000) 4.726 3.321 ( 0.050 -2.544 0.000) 2.544 3.321 ( -1.168 3.118 0.000) 3.329 3.343 ( -2.811 0.312 0.000) 2.828 3.481 ( -1.760 -0.576 0.000) 1.852 3.491 ( -0.010 -3.001 0.000) 3.001 3.498 ( 1.463 7.364 0.000) 7.508 3.628 ( -1.566 7.216 0.000) 7.384 3.638 ( -0.044 7.429 0.000) 7.429 3.731 ( -3.152 6.910 0.000) 7.595 3.763 ( 4.869 1.996 0.000) 5.262 3.863 ( -1.476 -0.858 0.000) 1.707 3.877 ( 1.446 1.428 0.000) 2.032 3.950 ( 0.597 1.130 0.000) 1.278 3.988 ( 0.437 1.226 0.000) 1.302 4.021 ( -0.026 1.713 0.000) 1.713 5.117 ( 2.792 0.404 0.000) 2.821 5.157 ( 1.090 -1.376 0.000) 1.756 5.196 ( 1.214 -4.720 0.000) 4.873 5.220 ( 1.142 -4.962 0.000) 5.091 5.261 ( 2.783 -4.212 0.000) 5.049 5.266 ( 1.305 -7.111 0.000) 7.229 5.331 ( 0.835 -3.548 0.000) 3.645 5.376 ( -1.834 -1.760 0.000) 2.542 5.529 ( -1.036 -13.208 0.000) 13.248 5.580 ( -5.164 -10.105 0.000) 11.348 5.625 ( 2.044 -9.429 0.000) 9.648 5.741 ( -1.927 -6.606 0.000) 6.882 5.783 ( 3.804 -9.248 0.000) 10.000 5.857 ( 2.571 -5.212 0.000) 5.812 5.907 ( -2.249 0.159 0.000) 2.255 6.061 ( -4.275 -8.747 0.000) 9.736 6.376 ( -3.568 1.574 0.000) 3.900 6.393 ( -3.004 2.401 0.000) 3.846 6.525 ( -0.093 -0.136 0.000) 0.165 6.637 ( -2.153 -1.798 0.000) 2.805 6.774 ( 0.872 5.041 0.000) 5.116 6.871 ( 3.228 5.226 0.000) 6.142 6.966 ( -1.163 3.922 0.000) 4.091 6.971 ( 3.020 -0.211 0.000) 3.028 ======================= Grid point 22 (15/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -2.042 9.133 0.000) 9.358 1.456 ( 2.042 9.133 0.000) 9.358 1.556 ( -1.318 2.232 0.000) 2.592 1.556 ( 1.318 2.232 0.000) 2.592 1.615 ( -5.977 3.624 0.000) 6.990 1.615 ( 5.977 3.624 0.000) 6.990 1.649 ( -0.662 5.029 0.000) 5.072 1.649 ( 0.662 5.029 0.000) 5.072 1.763 ( -2.261 8.218 0.000) 8.523 1.763 ( 2.261 8.218 0.000) 8.523 1.834 ( -1.252 2.661 0.000) 2.941 1.834 ( 1.252 2.661 0.000) 2.941 1.908 ( -2.179 4.421 0.000) 4.929 1.908 ( 2.179 4.421 0.000) 4.929 1.984 ( -5.409 5.345 0.000) 7.604 1.984 ( 5.409 5.345 0.000) 7.604 2.002 ( -0.149 -0.661 0.000) 0.678 2.002 ( 0.149 -0.661 0.000) 0.678 2.124 ( -0.500 8.221 0.000) 8.236 2.124 ( 0.500 8.221 0.000) 8.236 2.190 ( -3.264 2.983 0.000) 4.422 2.190 ( 3.264 2.983 0.000) 4.422 2.297 ( -5.081 9.522 0.000) 10.792 2.297 ( 5.081 9.522 0.000) 10.792 2.433 ( -4.887 -5.033 0.000) 7.015 2.433 ( 4.887 -5.033 0.000) 7.015 2.522 ( -5.699 -6.008 0.000) 8.280 2.522 ( 5.699 -6.008 0.000) 8.280 2.565 ( -1.233 -6.263 0.000) 6.384 2.565 ( 1.233 -6.263 0.000) 6.384 2.700 ( -0.985 -4.376 0.000) 4.485 2.700 ( 0.985 -4.376 0.000) 4.485 2.846 ( -2.936 4.295 0.000) 5.202 2.846 ( 2.936 4.295 0.000) 5.202 2.967 ( -6.032 4.741 0.000) 7.672 2.967 ( 6.032 4.741 0.000) 7.672 3.054 ( -0.610 3.329 0.000) 3.385 3.054 ( 0.610 3.329 0.000) 3.385 3.113 ( -1.856 5.336 0.000) 5.650 3.113 ( 1.856 5.336 0.000) 5.650 3.187 ( -2.479 -3.177 0.000) 4.029 3.187 ( 2.479 -3.177 0.000) 4.029 3.221 ( -2.780 0.943 0.000) 2.935 3.221 ( 2.780 0.943 0.000) 2.935 3.309 ( -0.736 -1.988 0.000) 2.120 3.309 ( 0.736 -1.988 0.000) 2.120 3.324 ( -0.189 -4.688 0.000) 4.692 3.324 ( 0.189 -4.688 0.000) 4.692 3.471 ( -0.725 -3.370 0.000) 3.447 3.471 ( 0.725 -3.370 0.000) 3.447 3.563 ( -3.993 8.517 0.000) 9.407 3.563 ( 3.993 8.517 0.000) 9.407 3.674 ( -2.634 7.110 0.000) 7.582 3.674 ( 2.634 7.110 0.000) 7.582 3.828 ( -2.177 -1.293 0.000) 2.532 3.828 ( 2.177 -1.293 0.000) 2.532 3.921 ( -2.683 3.081 0.000) 4.085 3.921 ( 2.683 3.081 0.000) 4.085 4.012 ( -1.074 0.672 0.000) 1.267 4.012 ( 1.074 0.672 0.000) 1.267 5.161 ( -1.172 -1.553 0.000) 1.946 5.161 ( 1.172 -1.553 0.000) 1.946 5.219 ( -0.997 -6.423 0.000) 6.500 5.219 ( 0.997 -6.423 0.000) 6.500 5.318 ( -2.772 -3.751 0.000) 4.664 5.318 ( 2.772 -3.751 0.000) 4.664 5.325 ( -3.322 -2.719 0.000) 4.292 5.325 ( 3.322 -2.719 0.000) 4.292 5.516 ( -0.680 -11.967 0.000) 11.987 5.516 ( 0.680 -11.967 0.000) 11.987 5.681 ( -3.528 -9.437 0.000) 10.075 5.681 ( 3.528 -9.437 0.000) 10.075 5.851 ( -3.247 -2.333 0.000) 3.998 5.851 ( 3.247 -2.333 0.000) 3.998 5.951 ( -6.485 -7.038 0.000) 9.570 5.951 ( 6.485 -7.038 0.000) 9.570 6.347 ( -0.821 2.748 0.000) 2.868 6.347 ( 0.821 2.748 0.000) 2.868 6.558 ( -3.525 -2.783 0.000) 4.491 6.558 ( 3.525 -2.783 0.000) 4.491 6.853 ( -4.387 5.982 0.000) 7.418 6.853 ( 4.387 5.982 0.000) 7.418 6.981 ( -1.565 2.132 0.000) 2.644 6.981 ( 1.565 2.132 0.000) 2.644 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 0.000 6.263 0.000) 6.263 1.590 ( 0.000 4.622 0.000) 4.622 1.592 ( 0.000 4.678 0.000) 4.678 1.701 ( 0.000 2.038 0.000) 2.038 1.734 ( 0.000 3.882 0.000) 3.882 1.763 ( 0.000 -1.487 0.000) 1.487 1.847 ( 0.000 0.605 0.000) 0.605 1.860 ( 0.000 -2.002 0.000) 2.002 1.892 ( 0.000 -2.770 0.000) 2.770 1.895 ( 0.000 6.916 0.000) 6.916 1.896 ( 0.000 1.311 0.000) 1.311 1.899 ( 0.000 12.409 0.000) 12.409 1.934 ( 0.000 -3.193 0.000) 3.193 1.948 ( 0.000 4.002 0.000) 4.002 2.022 ( 0.000 0.504 0.000) 0.504 2.039 ( 0.000 11.442 0.000) 11.442 2.105 ( 0.000 9.761 0.000) 9.761 2.132 ( 0.000 -2.268 0.000) 2.268 2.151 ( 0.000 -0.074 0.000) 0.074 2.198 ( 0.000 10.257 0.000) 10.257 2.239 ( 0.000 8.563 0.000) 8.563 2.240 ( 0.000 -7.680 0.000) 7.680 2.290 ( 0.000 6.948 0.000) 6.948 2.435 ( 0.000 -0.398 0.000) 0.398 2.441 ( 0.000 8.975 0.000) 8.975 2.450 ( 0.000 5.617 0.000) 5.617 2.478 ( 0.000 4.593 0.000) 4.593 2.480 ( 0.000 -10.407 0.000) 10.407 2.496 ( 0.000 -7.105 0.000) 7.105 2.538 ( 0.000 6.532 0.000) 6.532 2.589 ( 0.000 -8.174 0.000) 8.174 2.651 ( 0.000 -6.419 0.000) 6.419 2.764 ( 0.000 -6.773 0.000) 6.773 2.815 ( 0.000 -5.445 0.000) 5.445 2.824 ( 0.000 3.490 0.000) 3.490 2.926 ( 0.000 -10.664 0.000) 10.664 2.926 ( 0.000 -1.485 0.000) 1.485 3.004 ( 0.000 -8.143 0.000) 8.143 3.028 ( 0.000 -8.941 0.000) 8.941 3.046 ( 0.000 -11.680 0.000) 11.680 3.135 ( 0.000 10.354 0.000) 10.354 3.167 ( 0.000 -0.796 0.000) 0.796 3.190 ( 0.000 -1.396 0.000) 1.396 3.254 ( 0.000 -4.227 0.000) 4.227 3.282 ( 0.000 8.005 0.000) 8.005 3.346 ( 0.000 1.414 0.000) 1.414 3.365 ( 0.000 5.409 0.000) 5.409 3.413 ( 0.000 0.751 0.000) 0.751 3.425 ( 0.000 -1.674 0.000) 1.674 3.596 ( 0.000 4.506 0.000) 4.506 3.658 ( 0.000 8.795 0.000) 8.795 3.733 ( 0.000 0.254 0.000) 0.254 3.760 ( 0.000 4.037 0.000) 4.037 3.773 ( 0.000 2.972 0.000) 2.972 3.813 ( 0.000 -8.056 0.000) 8.056 3.883 ( 0.000 -1.308 0.000) 1.308 3.902 ( 0.000 5.402 0.000) 5.402 3.917 ( 0.000 5.260 0.000) 5.260 4.024 ( 0.000 0.308 0.000) 0.308 4.046 ( 0.000 0.075 0.000) 0.075 5.082 ( 0.000 -4.712 0.000) 4.712 5.103 ( 0.000 -5.239 0.000) 5.239 5.105 ( 0.000 -2.124 0.000) 2.124 5.113 ( 0.000 -2.362 0.000) 2.362 5.143 ( 0.000 1.391 0.000) 1.391 5.195 ( 0.000 0.166 0.000) 0.166 5.258 ( 0.000 -1.925 0.000) 1.925 5.315 ( 0.000 -7.756 0.000) 7.756 5.380 ( 0.000 -0.278 0.000) 0.278 5.454 ( 0.000 -8.290 0.000) 8.290 5.471 ( 0.000 -5.099 0.000) 5.099 5.531 ( 0.000 -9.140 0.000) 9.140 5.682 ( 0.000 -1.226 0.000) 1.226 5.745 ( 0.000 -3.845 0.000) 3.845 5.899 ( 0.000 -2.126 0.000) 2.126 5.951 ( 0.000 -5.554 0.000) 5.554 6.474 ( 0.000 3.289 0.000) 3.289 6.492 ( 0.000 4.032 0.000) 4.032 6.561 ( 0.000 -0.398 0.000) 0.398 6.644 ( 0.000 -1.285 0.000) 1.285 6.835 ( 0.000 -0.106 0.000) 0.106 6.880 ( 0.000 -0.166 0.000) 0.166 6.923 ( 0.000 4.302 0.000) 4.302 7.016 ( 0.000 -0.090 0.000) 0.090 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.25 0.42 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 0.356 4.380 0.000) 4.394 1.578 ( -0.493 3.364 0.000) 3.399 1.622 ( 2.190 5.525 0.000) 5.943 1.680 ( -4.930 5.801 0.000) 7.613 1.709 ( 0.545 0.537 0.000) 0.765 1.725 ( -3.625 -1.658 0.000) 3.987 1.759 ( -7.313 5.258 0.000) 9.007 1.846 ( -2.282 4.031 0.000) 4.632 1.855 ( -0.472 0.024 0.000) 0.472 1.863 ( -1.538 1.416 0.000) 2.091 1.894 ( 0.543 7.092 0.000) 7.112 1.930 ( -1.484 3.821 0.000) 4.099 1.945 ( 0.438 3.342 0.000) 3.370 1.986 ( 2.940 -0.272 0.000) 2.953 1.998 ( -1.202 1.590 0.000) 1.993 2.032 ( -0.542 6.915 0.000) 6.936 2.056 ( -0.744 3.102 0.000) 3.190 2.064 ( -1.012 -0.576 0.000) 1.165 2.201 ( 2.575 10.097 0.000) 10.421 2.216 ( 0.996 -5.144 0.000) 5.240 2.227 ( 1.064 -4.528 0.000) 4.651 2.297 ( -0.791 5.572 0.000) 5.628 2.383 ( 7.942 9.445 0.000) 12.340 2.402 ( -4.008 10.286 0.000) 11.039 2.409 ( 0.395 -2.783 0.000) 2.810 2.415 ( -3.707 -6.997 0.000) 7.918 2.440 ( -1.984 -6.132 0.000) 6.445 2.479 ( -1.218 5.316 0.000) 5.454 2.559 ( 3.062 6.525 0.000) 7.208 2.577 ( -5.170 -1.498 0.000) 5.383 2.599 ( 1.907 0.303 0.000) 1.931 2.613 ( 4.752 0.957 0.000) 4.848 2.815 ( 3.814 -6.411 0.000) 7.460 2.846 ( 2.270 1.776 0.000) 2.882 2.896 ( 5.711 -6.539 0.000) 8.682 2.945 ( 3.098 -1.897 0.000) 3.633 2.967 ( 2.234 -7.566 0.000) 7.889 2.987 ( -3.058 -9.229 0.000) 9.723 3.030 ( 3.022 -9.480 0.000) 9.950 3.058 ( 0.315 -10.907 0.000) 10.911 3.134 ( -0.277 4.715 0.000) 4.723 3.158 ( -0.580 -3.171 0.000) 3.223 3.181 ( -1.035 -2.070 0.000) 2.315 3.245 ( -0.978 -4.327 0.000) 4.436 3.315 ( 2.454 7.713 0.000) 8.094 3.328 ( -1.629 2.606 0.000) 3.073 3.349 ( -1.593 6.692 0.000) 6.879 3.403 ( -0.971 1.715 0.000) 1.971 3.412 ( -0.139 -1.522 0.000) 1.528 3.543 ( -4.699 5.775 0.000) 7.445 3.684 ( 2.199 8.385 0.000) 8.669 3.738 ( 0.249 0.460 0.000) 0.523 3.765 ( 0.059 1.415 0.000) 1.416 3.770 ( 0.290 4.690 0.000) 4.699 3.788 ( -1.792 -7.084 0.000) 7.307 3.845 ( -2.306 3.335 0.000) 4.055 3.938 ( 1.949 4.115 0.000) 4.553 3.954 ( 3.021 0.550 0.000) 3.070 4.015 ( -0.936 0.556 0.000) 1.088 4.038 ( -0.819 -0.201 0.000) 0.844 5.089 ( 0.660 -4.587 0.000) 4.634 5.105 ( -0.062 -2.471 0.000) 2.471 5.124 ( 0.737 -2.447 0.000) 2.556 5.127 ( 1.231 -5.159 0.000) 5.304 5.151 ( 1.714 0.338 0.000) 1.747 5.195 ( 0.353 -1.825 0.000) 1.859 5.282 ( 2.053 -2.215 0.000) 3.020 5.307 ( -0.703 -7.696 0.000) 7.728 5.368 ( -1.152 0.169 0.000) 1.164 5.395 ( -4.409 -6.005 0.000) 7.450 5.484 ( 1.353 -5.503 0.000) 5.667 5.546 ( -0.214 -9.246 0.000) 9.248 5.713 ( 3.551 -1.213 0.000) 3.752 5.772 ( 2.757 -3.587 0.000) 4.524 5.872 ( -2.779 -2.022 0.000) 3.436 5.925 ( -2.764 -5.020 0.000) 5.730 6.438 ( -3.450 3.828 0.000) 5.154 6.451 ( -2.243 3.002 0.000) 3.747 6.526 ( -2.309 -0.461 0.000) 2.354 6.589 ( -4.981 -3.167 0.000) 5.902 6.861 ( 4.274 3.629 0.000) 5.607 6.955 ( 2.066 3.161 0.000) 3.777 6.957 ( 4.186 -1.254 0.000) 4.370 7.009 ( -0.757 0.591 0.000) 0.960 ======================= Grid point 27 (18/42) ======================= q-point: (-0.50 0.42 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -2.639 1.993 0.000) 3.307 1.567 ( 2.639 1.993 0.000) 3.307 1.626 ( -2.986 3.523 0.000) 4.619 1.626 ( 2.986 3.523 0.000) 4.619 1.664 ( -2.504 3.791 0.000) 4.544 1.664 ( 2.504 3.791 0.000) 4.544 1.773 ( -3.917 6.161 0.000) 7.301 1.773 ( 3.917 6.161 0.000) 7.301 1.848 ( -0.005 -1.474 0.000) 1.474 1.848 ( 0.005 -1.474 0.000) 1.474 1.907 ( -0.459 7.549 0.000) 7.563 1.907 ( 0.459 7.549 0.000) 7.563 1.961 ( -1.559 2.569 0.000) 3.005 1.961 ( 1.559 2.569 0.000) 3.005 2.028 ( -1.060 4.401 0.000) 4.527 2.028 ( 1.060 4.401 0.000) 4.527 2.074 ( -1.284 -1.979 0.000) 2.360 2.074 ( 1.284 -1.979 0.000) 2.360 2.222 ( -3.180 -2.780 0.000) 4.224 2.222 ( 3.180 -2.780 0.000) 4.224 2.295 ( -2.829 1.773 0.000) 3.338 2.295 ( 2.829 1.773 0.000) 3.338 2.312 ( -2.595 1.237 0.000) 2.875 2.312 ( 2.595 1.237 0.000) 2.875 2.435 ( -0.986 -3.281 0.000) 3.426 2.435 ( 0.986 -3.281 0.000) 3.426 2.472 ( -3.266 2.449 0.000) 4.082 2.472 ( 3.266 2.449 0.000) 4.082 2.548 ( -4.609 11.144 0.000) 12.059 2.548 ( 4.609 11.144 0.000) 12.059 2.637 ( -1.066 2.960 0.000) 3.146 2.637 ( 1.066 2.960 0.000) 3.146 2.875 ( -1.279 -2.018 0.000) 2.389 2.875 ( 1.279 -2.018 0.000) 2.389 2.944 ( -0.338 -7.977 0.000) 7.984 2.944 ( 0.338 -7.977 0.000) 7.984 3.013 ( -0.720 -3.423 0.000) 3.498 3.013 ( 0.720 -3.423 0.000) 3.498 3.059 ( -1.057 -9.481 0.000) 9.540 3.059 ( 1.057 -9.481 0.000) 9.540 3.128 ( -0.759 -3.004 0.000) 3.098 3.128 ( 0.759 -3.004 0.000) 3.098 3.207 ( -3.106 -6.510 0.000) 7.213 3.207 ( 3.106 -6.510 0.000) 7.213 3.305 ( -0.073 5.723 0.000) 5.724 3.305 ( 0.073 5.723 0.000) 5.724 3.377 ( -1.923 4.788 0.000) 5.160 3.377 ( 1.923 4.788 0.000) 5.160 3.450 ( -4.139 4.288 0.000) 5.960 3.450 ( 4.139 4.288 0.000) 5.960 3.724 ( -1.677 6.309 0.000) 6.528 3.724 ( 1.677 6.309 0.000) 6.528 3.765 ( -0.466 -4.951 0.000) 4.973 3.765 ( 0.466 -4.951 0.000) 4.973 3.800 ( -2.279 4.596 0.000) 5.130 3.800 ( 2.279 4.596 0.000) 5.130 3.976 ( -1.548 2.126 0.000) 2.630 3.976 ( 1.548 2.126 0.000) 2.630 4.013 ( -1.609 -0.489 0.000) 1.682 4.013 ( 1.609 -0.489 0.000) 1.682 5.101 ( -0.458 -3.664 0.000) 3.693 5.101 ( 0.458 -3.664 0.000) 3.693 5.132 ( -0.145 -2.234 0.000) 2.239 5.132 ( 0.145 -2.234 0.000) 2.239 5.197 ( -1.250 -4.024 0.000) 4.213 5.197 ( 1.250 -4.024 0.000) 4.213 5.305 ( -0.721 -8.496 0.000) 8.526 5.305 ( 0.721 -8.496 0.000) 8.526 5.342 ( -0.741 1.809 0.000) 1.954 5.342 ( 0.741 1.809 0.000) 1.954 5.519 ( -2.070 -7.054 0.000) 7.352 5.519 ( 2.070 -7.054 0.000) 7.352 5.799 ( -4.615 -1.851 0.000) 4.972 5.799 ( 4.615 -1.851 0.000) 4.972 5.847 ( -4.795 -3.895 0.000) 6.178 5.847 ( 4.795 -3.895 0.000) 6.178 6.412 ( -0.907 3.268 0.000) 3.391 6.412 ( 0.907 3.268 0.000) 3.391 6.516 ( -1.761 -2.010 0.000) 2.672 6.516 ( 1.761 -2.010 0.000) 2.672 6.943 ( -3.323 3.202 0.000) 4.614 6.943 ( 3.323 3.202 0.000) 4.614 7.002 ( -0.508 0.055 0.000) 0.511 7.002 ( 0.508 0.055 0.000) 0.511 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 0.000 -0.487 0.000) 0.487 1.653 ( 0.000 0.487 0.000) 0.487 1.687 ( 0.000 -5.018 0.000) 5.018 1.687 ( 0.000 5.018 0.000) 5.018 1.712 ( 0.000 -5.438 0.000) 5.438 1.712 ( 0.000 5.438 0.000) 5.438 1.806 ( 0.000 -3.376 0.000) 3.376 1.806 ( 0.000 3.376 0.000) 3.376 1.907 ( 0.000 -0.278 0.000) 0.278 1.907 ( 0.000 0.278 0.000) 0.278 1.974 ( 0.000 -4.908 0.000) 4.908 1.974 ( 0.000 4.908 0.000) 4.908 2.027 ( 0.000 -4.543 0.000) 4.543 2.027 ( 0.000 4.543 0.000) 4.543 2.065 ( 0.000 -1.545 0.000) 1.545 2.065 ( 0.000 1.545 0.000) 1.545 2.146 ( 0.000 -7.035 0.000) 7.035 2.146 ( 0.000 7.035 0.000) 7.035 2.260 ( 0.000 -8.862 0.000) 8.862 2.260 ( 0.000 8.862 0.000) 8.862 2.280 ( 0.000 -4.807 0.000) 4.807 2.280 ( 0.000 4.807 0.000) 4.807 2.354 ( 0.000 -4.802 0.000) 4.802 2.354 ( 0.000 4.802 0.000) 4.802 2.380 ( 0.000 -2.022 0.000) 2.022 2.380 ( 0.000 2.022 0.000) 2.022 2.534 ( 0.000 -0.789 0.000) 0.789 2.534 ( 0.000 0.789 0.000) 0.789 2.560 ( 0.000 -1.507 0.000) 1.507 2.560 ( 0.000 1.507 0.000) 1.507 2.643 ( 0.000 -4.157 0.000) 4.157 2.643 ( 0.000 4.157 0.000) 4.157 2.702 ( 0.000 -3.870 0.000) 3.870 2.702 ( 0.000 3.870 0.000) 3.870 2.840 ( 0.000 -4.841 0.000) 4.841 2.840 ( 0.000 4.841 0.000) 4.841 2.862 ( 0.000 -2.000 0.000) 2.000 2.862 ( 0.000 2.000 0.000) 2.000 2.895 ( 0.000 -3.388 0.000) 3.388 2.895 ( 0.000 3.388 0.000) 3.388 3.159 ( 0.000 -0.660 0.000) 0.660 3.159 ( 0.000 0.660 0.000) 0.660 3.194 ( 0.000 -0.897 0.000) 0.897 3.194 ( 0.000 0.897 0.000) 0.897 3.401 ( 0.000 -1.198 0.000) 1.198 3.401 ( 0.000 1.198 0.000) 1.198 3.403 ( 0.000 -2.308 0.000) 2.308 3.403 ( 0.000 2.308 0.000) 2.308 3.575 ( 0.000 -13.792 0.000) 13.792 3.575 ( 0.000 13.792 0.000) 13.792 3.678 ( 0.000 -3.939 0.000) 3.939 3.678 ( 0.000 3.939 0.000) 3.939 3.806 ( 0.000 -0.309 0.000) 0.309 3.806 ( 0.000 0.309 0.000) 0.309 3.813 ( 0.000 -5.610 0.000) 5.610 3.813 ( 0.000 5.610 0.000) 5.610 3.995 ( 0.000 -3.299 0.000) 3.299 3.995 ( 0.000 3.299 0.000) 3.299 4.013 ( 0.000 -3.507 0.000) 3.507 4.013 ( 0.000 3.507 0.000) 3.507 5.034 ( 0.000 -0.825 0.000) 0.825 5.034 ( 0.000 0.825 0.000) 0.825 5.087 ( 0.000 -0.273 0.000) 0.273 5.087 ( 0.000 0.273 0.000) 0.273 5.206 ( 0.000 -4.064 0.000) 4.064 5.206 ( 0.000 4.064 0.000) 4.064 5.222 ( 0.000 -2.200 0.000) 2.200 5.222 ( 0.000 2.200 0.000) 2.200 5.398 ( 0.000 -2.218 0.000) 2.218 5.398 ( 0.000 2.218 0.000) 2.218 5.398 ( 0.000 -3.081 0.000) 3.081 5.398 ( 0.000 3.081 0.000) 3.081 5.688 ( 0.000 -1.719 0.000) 1.719 5.688 ( 0.000 1.719 0.000) 1.719 5.884 ( 0.000 -1.116 0.000) 1.116 5.884 ( 0.000 1.116 0.000) 1.116 6.532 ( 0.000 -2.322 0.000) 2.322 6.532 ( 0.000 2.322 0.000) 2.322 6.578 ( 0.000 -4.361 0.000) 4.361 6.578 ( 0.000 4.361 0.000) 4.361 6.859 ( 0.000 -1.668 0.000) 1.668 6.859 ( 0.000 1.668 0.000) 1.668 6.989 ( 0.000 -2.417 0.000) 2.417 6.989 ( 0.000 2.417 0.000) 2.417 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.25 -0.50 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -1.604 -4.292 0.000) 4.582 1.625 ( -1.604 4.292 0.000) 4.582 1.648 ( -2.951 -3.764 0.000) 4.783 1.648 ( -2.951 3.764 0.000) 4.783 1.762 ( 2.854 -5.599 0.000) 6.284 1.762 ( 2.854 5.599 0.000) 6.284 1.797 ( -1.115 -4.280 0.000) 4.423 1.797 ( -1.115 4.280 0.000) 4.423 1.893 ( -3.437 -5.950 0.000) 6.872 1.893 ( -3.437 5.950 0.000) 6.872 1.945 ( 2.690 -2.376 0.000) 3.589 1.945 ( 2.690 2.376 0.000) 3.589 2.052 ( -6.053 -5.469 0.000) 8.158 2.052 ( -6.053 5.469 0.000) 8.158 2.056 ( 0.517 -4.161 0.000) 4.193 2.056 ( 0.517 4.161 0.000) 4.193 2.071 ( 0.768 -2.375 0.000) 2.497 2.071 ( 0.768 2.375 0.000) 2.497 2.204 ( -5.083 -8.674 0.000) 10.054 2.204 ( -5.083 8.674 0.000) 10.054 2.243 ( -0.185 -8.467 0.000) 8.469 2.243 ( -0.185 8.467 0.000) 8.469 2.323 ( -2.994 -2.692 0.000) 4.026 2.323 ( -2.994 2.692 0.000) 4.026 2.439 ( 3.959 -6.525 0.000) 7.632 2.439 ( 3.959 6.525 0.000) 7.632 2.594 ( -2.002 -2.768 0.000) 3.416 2.594 ( -2.002 2.768 0.000) 3.416 2.663 ( 6.693 -2.760 0.000) 7.240 2.663 ( 6.693 2.760 0.000) 7.240 2.664 ( 6.746 -3.966 0.000) 7.825 2.664 ( 6.746 3.966 0.000) 7.825 2.750 ( 4.453 -5.456 0.000) 7.042 2.750 ( 4.453 5.456 0.000) 7.042 2.848 ( -1.441 -4.607 0.000) 4.827 2.848 ( -1.441 4.607 0.000) 4.827 2.861 ( 2.627 -2.788 0.000) 3.831 2.861 ( 2.627 2.788 0.000) 3.831 2.900 ( 0.850 -3.694 0.000) 3.791 2.900 ( 0.850 3.694 0.000) 3.791 3.134 ( -2.428 -1.147 0.000) 2.685 3.134 ( -2.428 1.147 0.000) 2.685 3.165 ( -3.069 -2.384 0.000) 3.886 3.165 ( -3.069 2.384 0.000) 3.886 3.399 ( -0.259 -1.754 0.000) 1.773 3.399 ( -0.259 1.754 0.000) 1.773 3.400 ( -0.276 -2.429 0.000) 2.444 3.400 ( -0.276 2.429 0.000) 2.444 3.580 ( 0.808 -12.954 0.000) 12.979 3.580 ( 0.808 12.954 0.000) 12.979 3.656 ( -2.083 -5.482 0.000) 5.864 3.656 ( -2.083 5.482 0.000) 5.864 3.813 ( 0.616 -0.581 0.000) 0.847 3.813 ( 0.616 0.581 0.000) 0.847 3.821 ( 0.482 -4.838 0.000) 4.862 3.821 ( 0.482 4.838 0.000) 4.862 3.996 ( 0.163 -2.384 0.000) 2.389 3.996 ( 0.163 2.384 0.000) 2.389 4.009 ( -0.328 -2.703 0.000) 2.723 4.009 ( -0.328 2.703 0.000) 2.723 5.050 ( 1.542 -1.274 0.000) 2.000 5.050 ( 1.542 1.274 0.000) 2.000 5.090 ( 0.093 -0.743 0.000) 0.749 5.090 ( 0.093 0.743 0.000) 0.749 5.199 ( -0.547 -3.664 0.000) 3.704 5.199 ( -0.547 3.664 0.000) 3.704 5.209 ( -1.165 -3.176 0.000) 3.383 5.209 ( -1.165 3.176 0.000) 3.383 5.400 ( 0.184 -2.912 0.000) 2.918 5.400 ( 0.184 2.912 0.000) 2.918 5.402 ( 0.249 -4.875 0.000) 4.881 5.402 ( 0.249 4.875 0.000) 4.881 5.718 ( 3.068 -1.625 0.000) 3.472 5.718 ( 3.068 1.625 0.000) 3.472 5.862 ( -2.426 -1.300 0.000) 2.752 5.862 ( -2.426 1.300 0.000) 2.752 6.501 ( -2.523 -1.943 0.000) 3.184 6.501 ( -2.523 1.943 0.000) 3.184 6.516 ( -4.273 -3.940 0.000) 5.813 6.516 ( -4.273 3.940 0.000) 5.813 6.921 ( 4.563 -2.433 0.000) 5.171 6.921 ( 4.563 2.433 0.000) 5.171 6.999 ( 0.510 -1.389 0.000) 1.480 6.999 ( 0.510 1.389 0.000) 1.480 ======================= Grid point 34 (21/42) ======================= q-point: (-0.50 -0.50 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -0.514 -2.404 0.000) 2.458 1.610 ( 0.514 -2.404 0.000) 2.458 1.610 ( -0.514 2.404 0.000) 2.458 1.610 ( 0.514 2.404 0.000) 2.458 1.776 ( -0.375 -5.274 0.000) 5.288 1.776 ( 0.375 -5.274 0.000) 5.288 1.776 ( -0.375 5.274 0.000) 5.288 1.776 ( 0.375 5.274 0.000) 5.288 1.920 ( -4.098 -7.778 0.000) 8.791 1.920 ( 4.098 -7.778 0.000) 8.791 1.920 ( -4.098 7.778 0.000) 8.791 1.920 ( 4.098 7.778 0.000) 8.791 2.033 ( -2.248 -1.727 0.000) 2.835 2.033 ( 2.248 -1.727 0.000) 2.835 2.033 ( -2.248 1.727 0.000) 2.835 2.033 ( 2.248 1.727 0.000) 2.835 2.113 ( -3.736 -4.493 0.000) 5.844 2.113 ( 3.736 -4.493 0.000) 5.844 2.113 ( -3.736 4.493 0.000) 5.844 2.113 ( 3.736 4.493 0.000) 5.844 2.267 ( -2.448 -7.378 0.000) 7.773 2.267 ( 2.448 -7.378 0.000) 7.773 2.267 ( -2.448 7.378 0.000) 7.773 2.267 ( 2.448 7.378 0.000) 7.773 2.519 ( -4.431 -6.672 0.000) 8.009 2.519 ( 4.431 -6.672 0.000) 8.009 2.519 ( -4.431 6.672 0.000) 8.009 2.519 ( 4.431 6.672 0.000) 8.009 2.738 ( -0.548 -5.055 0.000) 5.085 2.738 ( 0.548 -5.055 0.000) 5.085 2.738 ( -0.548 5.055 0.000) 5.085 2.738 ( 0.548 5.055 0.000) 5.085 2.813 ( -2.036 -6.928 0.000) 7.221 2.813 ( 2.036 -6.928 0.000) 7.221 2.813 ( -2.036 6.928 0.000) 7.221 2.813 ( 2.036 6.928 0.000) 7.221 2.923 ( -0.718 -3.850 0.000) 3.917 2.923 ( 0.718 -3.850 0.000) 3.917 2.923 ( -0.718 3.850 0.000) 3.917 2.923 ( 0.718 3.850 0.000) 3.917 3.103 ( -1.275 -2.161 0.000) 2.509 3.103 ( 1.275 -2.161 0.000) 2.509 3.103 ( -1.275 2.161 0.000) 2.509 3.103 ( 1.275 2.161 0.000) 2.509 3.396 ( -0.071 -2.222 0.000) 2.224 3.396 ( 0.071 -2.222 0.000) 2.223 3.396 ( -0.071 2.222 0.000) 2.224 3.396 ( 0.071 2.222 0.000) 2.224 3.611 ( -2.298 -9.176 0.000) 9.459 3.611 ( 2.298 -9.176 0.000) 9.459 3.611 ( -2.298 9.176 0.000) 9.459 3.611 ( 2.298 9.176 0.000) 9.459 3.823 ( -0.288 -2.378 0.000) 2.395 3.823 ( 0.288 -2.378 0.000) 2.395 3.823 ( -0.287 2.378 0.000) 2.395 3.823 ( 0.288 2.378 0.000) 2.395 4.002 ( -0.393 -0.681 0.000) 0.786 4.002 ( 0.393 -0.681 0.000) 0.786 4.002 ( -0.393 0.681 0.000) 0.786 4.002 ( 0.393 0.681 0.000) 0.786 5.081 ( -1.237 -1.578 0.000) 2.005 5.081 ( 1.237 -1.578 0.000) 2.005 5.081 ( -1.237 1.578 0.000) 2.005 5.081 ( 1.237 1.578 0.000) 2.005 5.193 ( -0.176 -2.890 0.000) 2.896 5.193 ( 0.176 -2.890 0.000) 2.896 5.193 ( -0.176 2.890 0.000) 2.896 5.193 ( 0.176 2.890 0.000) 2.896 5.404 ( -0.117 -4.464 0.000) 4.466 5.404 ( 0.117 -4.464 0.000) 4.466 5.404 ( -0.117 4.464 0.000) 4.466 5.404 ( 0.117 4.464 0.000) 4.466 5.794 ( -4.335 -1.353 0.000) 4.541 5.794 ( -4.335 1.353 0.000) 4.541 5.794 ( 4.335 -1.353 0.000) 4.541 5.794 ( 4.335 1.353 0.000) 4.541 6.470 ( -0.080 -2.646 0.000) 2.648 6.470 ( 0.080 -2.646 0.000) 2.648 6.470 ( -0.080 2.646 0.000) 2.648 6.470 ( 0.080 2.646 0.000) 2.648 6.988 ( -2.035 -1.432 0.000) 2.488 6.988 ( 2.035 -1.432 0.000) 2.488 6.988 ( -2.035 1.432 0.000) 2.488 6.988 ( 2.035 1.432 0.000) 2.488 ======================= Grid point 65 (22/42) ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 0.000 18.702) 18.702 0.490 ( 0.000 0.000 21.612) 21.612 0.808 ( 0.000 0.000 -5.494) 5.494 0.828 ( 0.000 0.000 25.796) 25.796 0.927 ( 0.000 0.000 -17.287) 17.287 1.296 ( 0.000 0.000 13.621) 13.621 1.313 ( 0.000 0.000 5.119) 5.119 1.374 ( 0.000 0.000 4.450) 4.450 1.378 ( 0.000 0.000 -0.490) 0.490 1.463 ( 0.000 0.000 -7.162) 7.162 1.535 ( 0.000 0.000 -0.991) 0.991 1.537 ( 0.000 0.000 -20.950) 20.950 1.609 ( 0.000 0.000 -7.650) 7.650 1.615 ( 0.000 0.000 2.059) 2.059 1.627 ( 0.000 0.000 7.154) 7.154 1.656 ( 0.000 0.000 -0.941) 0.941 1.673 ( 0.000 0.000 -8.714) 8.714 1.735 ( 0.000 0.000 -2.257) 2.257 1.736 ( 0.000 0.000 14.492) 14.492 1.952 ( 0.000 0.000 6.614) 6.614 2.027 ( 0.000 0.000 -5.519) 5.519 2.032 ( 0.000 0.000 -5.753) 5.753 2.155 ( 0.000 0.000 -5.184) 5.184 2.187 ( 0.000 0.000 1.960) 1.960 2.191 ( 0.000 0.000 0.161) 0.161 2.250 ( 0.000 0.000 -3.038) 3.038 2.359 ( 0.000 0.000 1.054) 1.054 2.484 ( 0.000 0.000 -10.799) 10.799 2.624 ( 0.000 0.000 1.097) 1.097 2.653 ( 0.000 0.000 -1.088) 1.088 2.692 ( 0.000 0.000 1.837) 1.837 2.732 ( 0.000 0.000 0.981) 0.981 2.771 ( 0.000 0.000 3.767) 3.767 2.824 ( 0.000 0.000 1.039) 1.039 2.834 ( 0.000 0.000 -0.578) 0.578 2.868 ( 0.000 0.000 -0.100) 0.100 2.875 ( 0.000 0.000 -0.766) 0.766 2.889 ( 0.000 0.000 -3.660) 3.660 2.964 ( 0.000 0.000 2.355) 2.355 2.965 ( 0.000 0.000 1.010) 1.010 2.972 ( 0.000 0.000 0.597) 0.597 2.978 ( 0.000 0.000 -1.217) 1.217 3.078 ( 0.000 0.000 2.252) 2.252 3.169 ( 0.000 0.000 -2.705) 2.705 3.222 ( 0.000 0.000 0.902) 0.902 3.261 ( 0.000 0.000 -2.435) 2.435 3.315 ( 0.000 0.000 7.099) 7.099 3.338 ( 0.000 0.000 6.796) 6.796 3.392 ( 0.000 0.000 1.754) 1.754 3.420 ( 0.000 0.000 -0.705) 0.705 3.434 ( 0.000 0.000 -0.435) 0.435 3.462 ( 0.000 0.000 -1.326) 1.326 3.533 ( 0.000 0.000 0.150) 0.150 3.627 ( 0.000 0.000 -10.495) 10.495 3.790 ( 0.000 0.000 2.456) 2.456 3.854 ( 0.000 0.000 -1.493) 1.493 4.002 ( 0.000 0.000 0.237) 0.237 4.020 ( 0.000 0.000 -0.859) 0.859 4.138 ( 0.000 0.000 2.241) 2.241 4.144 ( 0.000 0.000 1.994) 1.994 4.599 ( 0.000 0.000 0.961) 0.961 4.608 ( 0.000 0.000 0.213) 0.213 4.634 ( 0.000 0.000 0.875) 0.875 4.639 ( 0.000 0.000 0.451) 0.451 4.816 ( 0.000 0.000 -0.347) 0.347 4.823 ( 0.000 0.000 -0.840) 0.840 4.973 ( 0.000 0.000 -0.320) 0.320 4.976 ( 0.000 0.000 -0.557) 0.557 5.299 ( 0.000 0.000 2.366) 2.366 5.343 ( 0.000 0.000 -1.376) 1.376 5.470 ( 0.000 0.000 6.853) 6.853 5.681 ( 0.000 0.000 -11.520) 11.520 6.034 ( 0.000 0.000 2.400) 2.400 6.105 ( 0.000 0.000 -3.940) 3.940 6.555 ( 0.000 0.000 11.249) 11.249 6.699 ( 0.000 0.000 -3.697) 3.697 6.777 ( 0.000 0.000 5.345) 5.345 6.828 ( 0.000 0.000 3.839) 3.839 6.837 ( 0.000 0.000 -2.356) 2.356 7.033 ( 0.000 0.000 -7.054) 7.054 7.120 ( 0.000 0.000 -0.699) 0.699 7.142 ( 0.000 0.000 -0.922) 0.922 7.400 ( 0.000 0.000 3.898) 3.898 7.487 ( 0.000 0.000 -3.293) 3.293 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.25 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 13.009 0.000 13.228) 18.553 0.621 ( 11.921 0.000 16.409) 20.282 0.873 ( 6.425 0.000 -12.207) 13.795 0.974 ( 3.233 0.000 -12.336) 12.753 1.042 ( 17.881 0.000 25.344) 31.017 1.133 ( -10.365 0.000 11.391) 15.401 1.208 ( -8.084 0.000 2.735) 8.534 1.249 ( -8.929 0.000 -0.398) 8.938 1.373 ( -7.906 0.000 -9.008) 11.985 1.426 ( 2.354 0.000 4.402) 4.992 1.534 ( -3.442 0.000 -2.089) 4.027 1.596 ( 0.698 0.000 6.535) 6.573 1.615 ( 4.941 0.000 -2.576) 5.572 1.681 ( -0.129 0.000 -0.540) 0.556 1.684 ( 4.448 0.000 -6.696) 8.039 1.689 ( 2.356 0.000 0.825) 2.496 1.707 ( -0.445 0.000 0.611) 0.756 1.707 ( 6.798 0.000 -17.977) 19.220 1.749 ( 1.196 0.000 8.082) 8.170 1.931 ( -1.828 0.000 1.706) 2.500 2.001 ( -0.151 0.000 -0.415) 0.441 2.099 ( -4.177 0.000 2.328) 4.782 2.135 ( 4.734 0.000 -5.144) 6.991 2.193 ( -0.873 0.000 -0.012) 0.873 2.260 ( 6.644 0.000 1.027) 6.723 2.303 ( 5.215 0.000 -2.354) 5.721 2.310 ( -3.124 0.000 1.782) 3.597 2.502 ( -4.020 0.000 -4.006) 5.675 2.527 ( -10.749 0.000 -11.142) 15.482 2.554 ( -6.243 0.000 0.936) 6.312 2.573 ( -10.024 0.000 -4.321) 10.915 2.581 ( -6.488 0.000 -1.146) 6.589 2.685 ( -4.847 0.000 2.524) 5.464 2.729 ( -4.707 0.000 -2.536) 5.346 2.791 ( -4.421 0.000 2.447) 5.053 2.872 ( -2.207 0.000 -4.716) 5.207 2.892 ( 1.990 0.000 0.183) 1.998 2.903 ( 1.705 0.000 -0.866) 1.912 2.963 ( -0.230 0.000 0.797) 0.829 2.968 ( -0.388 0.000 0.487) 0.623 2.993 ( 4.955 0.000 7.009) 8.584 3.080 ( 5.328 0.000 -1.441) 5.520 3.180 ( 1.895 0.000 2.172) 2.883 3.231 ( 2.398 0.000 -1.218) 2.690 3.248 ( 2.515 0.000 0.839) 2.651 3.281 ( 1.850 0.000 -1.962) 2.697 3.290 ( -1.824 0.000 4.441) 4.801 3.332 ( 3.749 0.000 3.172) 4.911 3.375 ( -1.596 0.000 1.625) 2.277 3.401 ( -1.822 0.000 -0.728) 1.962 3.429 ( 4.242 0.000 4.189) 5.962 3.504 ( -1.722 0.000 -0.553) 1.808 3.542 ( 1.252 0.000 1.134) 1.689 3.636 ( -0.764 0.000 -6.109) 6.156 3.781 ( -0.039 0.000 -1.117) 1.118 3.830 ( -1.501 0.000 -3.004) 3.359 4.016 ( 1.047 0.000 0.553) 1.184 4.020 ( 0.248 0.000 0.124) 0.277 4.148 ( 1.227 0.000 3.009) 3.250 4.165 ( 1.174 0.000 1.705) 2.070 4.602 ( 0.291 0.000 0.875) 0.922 4.609 ( 0.031 0.000 0.330) 0.331 4.634 ( 0.023 0.000 0.803) 0.803 4.638 ( -0.129 0.000 0.512) 0.528 4.816 ( 0.000 0.000 -0.421) 0.421 4.821 ( -0.184 0.000 -0.773) 0.795 4.974 ( 0.040 0.000 -0.360) 0.362 4.976 ( -0.042 0.000 -0.528) 0.529 5.382 ( 6.885 0.000 2.383) 7.285 5.436 ( 7.339 0.000 -2.906) 7.893 5.486 ( 1.254 0.000 5.624) 5.762 5.652 ( -3.050 0.000 -8.197) 8.746 6.049 ( 2.203 0.000 3.711) 4.316 6.155 ( 4.850 0.000 -5.726) 7.504 6.397 ( -13.854 0.000 18.920) 23.450 6.618 ( -11.861 0.000 -1.288) 11.930 6.716 ( 1.616 0.000 -1.271) 2.056 6.744 ( 3.057 0.000 -4.055) 5.078 6.928 ( -2.024 0.000 -0.907) 2.218 6.973 ( -4.717 0.000 -3.681) 5.983 7.128 ( 3.256 0.000 5.241) 6.170 7.219 ( 3.245 0.000 -2.253) 3.951 7.381 ( -4.055 0.000 3.005) 5.047 7.392 ( -3.371 0.000 1.830) 3.836 ======================= Grid point 67 (24/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -14.233 0.000 10.651) 17.777 0.857 ( 14.233 0.000 10.651) 17.777 0.875 ( -12.803 0.000 8.962) 15.628 0.875 ( 12.803 0.000 8.962) 15.628 1.042 ( -10.266 0.000 -5.814) 11.798 1.042 ( 10.266 0.000 -5.814) 11.798 1.210 ( -7.695 0.000 -11.454) 13.799 1.210 ( 7.695 0.000 -11.454) 13.799 1.451 ( -7.549 0.000 4.820) 8.957 1.451 ( 7.549 0.000 4.820) 8.957 1.528 ( -16.111 0.000 12.220) 20.221 1.528 ( 16.111 0.000 12.220) 20.221 1.632 ( -2.752 0.000 4.645) 5.399 1.632 ( 2.752 0.000 4.645) 5.399 1.692 ( -2.230 0.000 -3.931) 4.520 1.692 ( 2.230 0.000 -3.931) 4.520 1.717 ( -0.443 0.000 -0.547) 0.703 1.717 ( 0.443 0.000 -0.547) 0.703 1.910 ( -1.398 0.000 -4.341) 4.560 1.910 ( 1.398 0.000 -4.341) 4.560 2.038 ( -12.198 0.000 -4.433) 12.979 2.038 ( 12.198 0.000 -4.433) 12.979 2.139 ( -3.430 0.000 -2.089) 4.016 2.139 ( 3.430 0.000 -2.089) 4.016 2.335 ( -4.934 0.000 -2.670) 5.610 2.335 ( 4.934 0.000 -2.670) 5.610 2.395 ( -3.986 0.000 -0.425) 4.009 2.395 ( 3.986 0.000 -0.425) 4.009 2.450 ( -3.693 0.000 -0.384) 3.713 2.450 ( 3.693 0.000 -0.384) 3.713 2.463 ( -1.557 0.000 -3.065) 3.438 2.463 ( 1.557 0.000 -3.065) 3.438 2.657 ( -2.486 0.000 0.658) 2.572 2.657 ( 2.486 0.000 0.658) 2.572 2.798 ( -4.360 0.000 -5.888) 7.326 2.798 ( 4.360 0.000 -5.888) 7.326 2.918 ( -0.339 0.000 -0.294) 0.448 2.918 ( 0.339 0.000 -0.294) 0.448 2.960 ( -0.188 0.000 0.479) 0.515 2.960 ( 0.188 0.000 0.479) 0.515 3.103 ( -5.521 0.000 4.990) 7.442 3.103 ( 5.521 0.000 4.990) 7.442 3.178 ( -3.476 0.000 -1.221) 3.684 3.178 ( 3.476 0.000 -1.221) 3.684 3.297 ( -1.565 0.000 0.123) 1.570 3.297 ( 1.565 0.000 0.123) 1.570 3.362 ( -1.459 0.000 -0.112) 1.464 3.362 ( 1.459 0.000 -0.112) 1.464 3.368 ( -3.215 0.000 5.879) 6.700 3.368 ( 3.215 0.000 5.879) 6.700 3.483 ( -2.700 0.000 1.329) 3.009 3.483 ( 2.700 0.000 1.329) 3.009 3.575 ( -4.616 0.000 -1.430) 4.833 3.575 ( 4.616 0.000 -1.430) 4.833 3.801 ( -1.612 0.000 -4.706) 4.975 3.801 ( 1.612 0.000 -4.706) 4.975 4.027 ( -0.148 0.000 0.761) 0.776 4.027 ( 0.148 0.000 0.761) 0.776 4.170 ( -0.678 0.000 2.375) 2.470 4.170 ( 0.678 0.000 2.375) 2.470 4.608 ( -0.206 0.000 0.622) 0.655 4.608 ( 0.206 0.000 0.622) 0.655 4.635 ( -0.094 0.000 0.648) 0.655 4.635 ( 0.094 0.000 0.648) 0.655 4.817 ( -0.136 0.000 -0.601) 0.616 4.817 ( 0.136 0.000 -0.601) 0.616 4.975 ( -0.058 0.000 -0.449) 0.453 4.975 ( 0.058 0.000 -0.449) 0.453 5.484 ( -2.479 0.000 3.293) 4.122 5.484 ( 2.479 0.000 3.293) 4.122 5.565 ( -5.909 0.000 -3.274) 6.755 5.565 ( 5.909 0.000 -3.274) 6.755 6.137 ( -6.964 0.000 6.084) 9.247 6.137 ( 6.964 0.000 6.084) 9.247 6.367 ( -11.419 0.000 -1.560) 11.525 6.367 ( 11.419 0.000 -1.560) 11.525 6.797 ( -2.803 0.000 -2.383) 3.679 6.797 ( 2.803 0.000 -2.383) 3.679 6.875 ( -2.754 0.000 -1.628) 3.199 6.875 ( 2.754 0.000 -1.628) 3.199 7.206 ( -3.860 0.000 5.620) 6.818 7.206 ( 3.860 0.000 5.620) 6.818 7.352 ( -1.745 0.000 -0.850) 1.940 7.352 ( 1.745 0.000 -0.850) 1.940 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.000 13.611 12.807) 18.689 0.605 ( 0.000 12.476 14.816) 19.369 0.888 ( 0.000 7.429 -13.887) 15.749 0.994 ( 0.000 4.550 -17.538) 18.118 1.149 ( 0.000 25.305 23.118) 34.275 1.301 ( 0.000 3.190 7.999) 8.611 1.384 ( 0.000 4.018 2.335) 4.647 1.389 ( 0.000 3.056 3.705) 4.802 1.456 ( 0.000 7.580 2.589) 8.010 1.495 ( 0.000 1.218 -2.294) 2.598 1.540 ( 0.000 -0.524 -1.934) 2.004 1.555 ( 0.000 4.779 -1.103) 4.904 1.582 ( 0.000 5.212 -4.248) 6.724 1.656 ( 0.000 0.109 -1.745) 1.748 1.708 ( 0.000 7.245 -5.710) 9.225 1.730 ( 0.000 2.363 -0.988) 2.561 1.773 ( 0.000 5.941 7.538) 9.598 1.804 ( 0.000 7.854 0.338) 7.861 1.896 ( 0.000 15.778 -0.235) 15.780 2.006 ( 0.000 2.822 1.804) 3.350 2.057 ( 0.000 -0.279 -5.985) 5.992 2.079 ( 0.000 4.693 -7.711) 9.027 2.098 ( 0.000 4.100 2.381) 4.741 2.151 ( 0.000 -1.823 -0.821) 2.000 2.204 ( 0.000 0.422 3.465) 3.490 2.308 ( 0.000 2.754 -3.139) 4.175 2.404 ( 0.000 2.588 -4.411) 5.114 2.459 ( 0.000 -1.491 -6.869) 7.029 2.585 ( 0.000 -2.716 3.158) 4.165 2.628 ( 0.000 -2.155 1.534) 2.645 2.704 ( 0.000 -1.616 2.679) 3.128 2.739 ( 0.000 -0.596 -2.576) 2.644 2.756 ( 0.000 1.591 3.289) 3.653 2.785 ( 0.000 -0.560 -2.549) 2.610 2.806 ( 0.000 -3.245 -1.906) 3.763 2.827 ( 0.000 -1.891 -2.281) 2.963 2.890 ( 0.000 1.504 0.579) 1.612 2.935 ( 0.000 3.315 -2.942) 4.432 2.954 ( 0.000 -0.067 1.402) 1.403 2.988 ( 0.000 1.269 2.007) 2.375 2.999 ( 0.000 3.780 3.698) 5.288 3.058 ( 0.000 4.911 -0.430) 4.930 3.083 ( 0.000 1.310 1.320) 1.859 3.150 ( 0.000 -4.281 1.742) 4.622 3.192 ( 0.000 1.693 -2.690) 3.179 3.236 ( 0.000 -1.143 -2.858) 3.079 3.321 ( 0.000 -0.337 2.568) 2.590 3.329 ( 0.000 -0.422 4.730) 4.749 3.399 ( 0.000 1.509 2.904) 3.273 3.440 ( 0.000 2.583 1.206) 2.851 3.447 ( 0.000 1.904 0.712) 2.033 3.495 ( 0.000 2.005 1.648) 2.595 3.541 ( 0.000 1.152 -1.235) 1.688 3.604 ( 0.000 -0.869 -9.283) 9.323 3.751 ( 0.000 -3.180 1.091) 3.361 3.759 ( 0.000 -4.673 0.561) 4.706 3.948 ( 0.000 -3.736 0.810) 3.823 3.972 ( 0.000 -3.355 -1.229) 3.573 4.105 ( 0.000 -3.008 3.100) 4.319 4.106 ( 0.000 -2.581 2.768) 3.785 4.751 ( 0.000 12.116 0.456) 12.125 4.759 ( 0.000 13.137 -0.181) 13.138 4.835 ( 0.000 15.938 1.702) 16.029 4.909 ( 0.000 14.695 -4.517) 15.374 4.967 ( 0.000 11.918 0.900) 11.952 4.999 ( 0.000 13.442 -1.677) 13.546 5.136 ( 0.000 11.970 1.740) 12.096 5.234 ( 0.000 13.487 -7.824) 15.592 5.356 ( 0.000 6.294 3.333) 7.122 5.462 ( 0.000 12.355 -8.395) 14.937 5.507 ( 0.000 4.807 8.113) 9.430 5.744 ( 0.000 6.811 -12.749) 14.454 6.045 ( 0.000 0.960 2.916) 3.070 6.124 ( 0.000 1.582 -3.899) 4.207 6.506 ( 0.000 -6.109 7.646) 9.787 6.616 ( 0.000 -8.018 -3.482) 8.742 6.715 ( 0.000 -9.010 0.854) 9.050 6.758 ( 0.000 -3.048 11.759) 12.148 6.759 ( 0.000 -7.709 -3.716) 8.558 6.989 ( 0.000 -7.661 1.416) 7.790 7.026 ( 0.000 -10.567 -0.997) 10.614 7.031 ( 0.000 -5.717 -9.257) 10.880 7.269 ( 0.000 -11.590 2.095) 11.777 7.276 ( 0.000 -15.138 3.474) 15.532 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.25 0.08 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 9.401 10.936 11.782) 18.622 0.728 ( 12.452 9.762 10.214) 18.833 0.942 ( 5.619 6.843 -10.653) 13.853 1.051 ( 4.789 5.412 -14.280) 16.005 1.166 ( -10.464 4.633 7.859) 13.883 1.252 ( -5.943 7.989 5.222) 11.243 1.275 ( -0.759 10.642 5.906) 12.194 1.308 ( -2.715 7.401 4.440) 9.048 1.411 ( -0.800 6.705 1.647) 6.951 1.498 ( -0.086 5.879 1.558) 6.082 1.541 ( -0.507 2.587 1.162) 2.881 1.610 ( 1.668 2.266 -1.072) 3.011 1.637 ( 3.105 1.191 -0.633) 3.385 1.680 ( 3.548 1.914 0.684) 4.089 1.734 ( 0.917 4.219 -1.659) 4.626 1.740 ( 3.345 6.506 -3.133) 7.958 1.809 ( 1.129 9.798 4.478) 10.832 1.834 ( 4.430 6.569 1.391) 8.044 1.920 ( 0.830 12.763 -5.588) 13.957 2.004 ( 0.849 0.600 1.700) 1.993 2.016 ( -2.296 3.528 -3.358) 5.384 2.038 ( -2.835 2.772 -0.649) 4.018 2.157 ( 2.283 1.445 -2.947) 3.999 2.166 ( -0.017 -1.080 0.827) 1.360 2.235 ( 2.499 -1.272 0.905) 2.947 2.293 ( -2.230 0.197 -0.220) 2.250 2.399 ( 0.950 4.193 -3.361) 5.457 2.456 ( -2.064 -2.856 -3.534) 4.990 2.516 ( -6.408 -1.152 0.503) 6.530 2.550 ( -6.102 -0.018 2.498) 6.594 2.577 ( -8.551 2.025 -3.283) 9.381 2.659 ( -4.583 2.054 -2.983) 5.841 2.666 ( -7.320 3.287 -3.536) 8.769 2.712 ( -3.432 -0.757 -3.853) 5.215 2.775 ( -4.192 -1.745 0.653) 4.588 2.823 ( -1.215 -3.426 -2.874) 4.634 2.896 ( 1.125 -0.989 0.707) 1.656 2.913 ( 1.668 1.024 -0.313) 1.982 2.952 ( -1.659 0.272 2.281) 2.834 2.987 ( -1.100 2.287 -0.770) 2.652 3.033 ( 4.280 2.932 6.078) 7.991 3.127 ( 4.728 3.365 0.362) 5.815 3.164 ( 3.478 -0.713 1.123) 3.723 3.205 ( 1.919 -0.969 -3.191) 3.848 3.244 ( 5.806 -2.809 1.741) 6.681 3.259 ( 1.457 0.177 1.962) 2.450 3.283 ( -2.016 1.148 1.228) 2.625 3.333 ( 0.559 0.372 0.709) 0.976 3.385 ( -0.957 1.162 3.617) 3.918 3.441 ( -1.070 2.419 1.488) 3.035 3.464 ( 1.929 3.335 2.185) 4.429 3.513 ( 0.717 -1.288 1.367) 2.011 3.515 ( -1.323 1.335 -1.622) 2.482 3.613 ( -0.289 -0.843 -5.465) 5.537 3.749 ( 0.582 -2.589 -1.821) 3.218 3.776 ( 0.654 -3.441 -2.216) 4.145 3.964 ( 1.210 -3.719 0.665) 3.967 3.972 ( 0.249 -3.442 -0.183) 3.456 4.113 ( 1.004 -2.793 3.433) 4.538 4.124 ( 0.989 -3.078 2.471) 4.069 4.761 ( 0.821 13.076 0.389) 13.107 4.766 ( 0.543 13.767 0.018) 13.778 4.834 ( 0.073 16.014 0.919) 16.041 4.887 ( -1.979 15.440 -3.578) 15.972 4.976 ( 0.754 12.883 0.323) 12.909 4.998 ( -0.211 13.919 -1.326) 13.984 5.136 ( 0.212 11.895 0.912) 11.932 5.187 ( -2.885 13.712 -3.978) 14.566 5.433 ( 5.986 5.158 2.940) 8.431 5.522 ( 1.401 4.867 6.082) 7.915 5.530 ( 5.184 8.747 -6.103) 11.859 5.716 ( -2.958 6.717 -9.909) 12.331 6.067 ( 2.920 1.761 3.978) 5.240 6.173 ( 4.994 1.277 -5.161) 7.294 6.420 ( -11.866 0.907 14.982) 19.134 6.591 ( -9.378 -4.244 -0.756) 10.321 6.622 ( 1.152 -8.565 -1.460) 8.765 6.658 ( 2.745 -7.952 -4.368) 9.479 6.843 ( -2.267 -8.000 -0.324) 8.321 6.895 ( -6.538 -7.602 -3.401) 10.588 7.019 ( 3.567 -9.539 5.682) 11.662 7.129 ( 3.166 -7.782 -3.087) 8.950 7.218 ( -3.842 -14.019 4.592) 15.244 7.258 ( -1.262 -11.636 0.393) 11.711 ======================= Grid point 72 (27/42) ======================= q-point: (-0.50 0.08 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -7.988 7.343 8.563) 13.822 0.909 ( 7.988 7.343 8.563) 13.822 1.005 ( -8.082 8.602 6.796) 13.620 1.005 ( 8.082 8.602 6.796) 13.620 1.092 ( -9.256 5.081 -5.557) 11.932 1.092 ( 9.256 5.081 -5.557) 11.932 1.236 ( -6.784 3.244 -10.627) 13.018 1.236 ( 6.784 3.244 -10.627) 13.018 1.516 ( -1.640 3.978 2.825) 5.147 1.516 ( 1.640 3.978 2.825) 5.147 1.616 ( -5.689 6.087 5.304) 9.876 1.616 ( 5.689 6.087 5.304) 9.876 1.658 ( -7.006 6.107 5.494) 10.797 1.658 ( 7.006 6.107 5.494) 10.797 1.772 ( -4.050 6.437 1.549) 7.761 1.772 ( 4.050 6.437 1.549) 7.761 1.813 ( -0.673 9.485 0.549) 9.524 1.813 ( 0.673 9.485 0.549) 9.524 1.988 ( -3.000 4.255 0.443) 5.225 1.988 ( 3.000 4.255 0.443) 5.225 2.068 ( -5.227 2.740 -5.210) 7.873 2.068 ( 5.227 2.740 -5.210) 7.873 2.088 ( -1.179 -1.655 -3.551) 4.092 2.088 ( 1.179 -1.655 -3.551) 4.092 2.273 ( -1.303 -2.610 1.028) 3.093 2.273 ( 1.303 -2.610 1.028) 3.093 2.434 ( -0.455 1.841 -1.696) 2.544 2.434 ( 0.455 1.841 -1.696) 2.544 2.457 ( -3.256 0.263 -0.881) 3.383 2.457 ( 3.256 0.263 -0.881) 3.383 2.507 ( -3.960 4.271 -4.210) 7.187 2.507 ( 3.960 4.271 -4.210) 7.187 2.662 ( -3.365 1.040 -0.105) 3.523 2.662 ( 3.365 1.040 -0.105) 3.523 2.769 ( -3.780 -2.145 -4.945) 6.584 2.769 ( 3.780 -2.145 -4.945) 6.584 2.922 ( -1.447 -1.196 1.334) 2.303 2.922 ( 1.447 -1.196 1.334) 2.303 2.953 ( -2.160 1.126 -0.898) 2.596 2.953 ( 2.160 1.126 -0.898) 2.596 3.127 ( -4.842 1.854 5.288) 7.406 3.127 ( 4.842 1.854 5.288) 7.406 3.206 ( -2.925 2.871 -0.931) 4.203 3.206 ( 2.925 2.871 -0.931) 4.203 3.287 ( -2.083 -1.527 0.468) 2.625 3.287 ( 2.083 -1.527 0.468) 2.625 3.314 ( -2.855 -1.800 1.143) 3.563 3.314 ( 2.855 -1.800 1.143) 3.563 3.405 ( -2.688 1.743 3.456) 4.712 3.405 ( 2.688 1.743 3.456) 4.712 3.483 ( -1.526 0.668 0.961) 1.923 3.483 ( 1.526 0.668 0.961) 1.923 3.570 ( -3.821 0.573 -2.049) 4.373 3.570 ( 3.821 0.573 -2.049) 4.373 3.770 ( -1.101 -2.568 -4.195) 5.041 3.770 ( 1.101 -2.568 -4.195) 5.041 3.978 ( -0.050 -3.546 0.599) 3.597 3.978 ( 0.050 -3.546 0.599) 3.597 4.130 ( -0.457 -3.062 2.902) 4.244 4.130 ( 0.457 -3.062 2.902) 4.244 4.772 ( -0.116 14.365 0.358) 14.370 4.772 ( 0.116 14.365 0.358) 14.370 4.848 ( -1.585 15.956 -1.338) 16.091 4.848 ( 1.585 15.956 -1.338) 16.091 4.990 ( -0.596 13.981 -0.496) 14.002 4.990 ( 0.596 13.981 -0.496) 14.002 5.149 ( -1.205 12.513 -0.781) 12.595 5.149 ( 1.205 12.513 -0.781) 12.595 5.521 ( -2.256 3.971 4.165) 6.181 5.521 ( 2.256 3.971 4.165) 6.181 5.634 ( -5.304 6.803 -5.483) 10.221 5.634 ( 5.304 6.803 -5.483) 10.221 6.173 ( -7.742 3.249 5.770) 10.187 6.173 ( 7.742 3.249 5.770) 10.187 6.367 ( -10.548 -1.082 -1.794) 10.754 6.367 ( 10.548 -1.082 -1.794) 10.754 6.708 ( -3.038 -8.193 -2.177) 9.005 6.708 ( 3.038 -8.193 -2.177) 9.005 6.785 ( -2.633 -8.361 -1.637) 8.917 6.785 ( 2.633 -8.361 -1.637) 8.917 7.099 ( -4.268 -9.424 6.649) 12.298 7.099 ( 4.268 -9.424 6.649) 12.298 7.221 ( -2.420 -11.923 -2.120) 12.349 7.221 ( 2.420 -11.923 -2.120) 12.349 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.000 16.771 6.651) 18.042 0.919 ( 0.000 17.563 2.345) 17.719 1.081 ( 0.000 11.188 -9.466) 14.655 1.093 ( 0.000 6.239 -12.217) 13.718 1.420 ( 0.000 7.717 3.432) 8.445 1.459 ( 0.000 6.555 2.593) 7.049 1.471 ( 0.000 4.879 1.918) 5.243 1.509 ( 0.000 4.342 0.032) 4.342 1.569 ( 0.000 3.058 0.564) 3.110 1.600 ( 0.000 5.813 2.845) 6.472 1.645 ( 0.000 4.642 0.183) 4.646 1.689 ( 0.000 3.887 2.746) 4.759 1.690 ( 0.000 8.258 -0.961) 8.314 1.714 ( 0.000 15.725 6.060) 16.853 1.788 ( 0.000 4.988 1.148) 5.118 1.845 ( 0.000 3.507 3.509) 4.961 1.867 ( 0.000 2.740 5.204) 5.881 1.959 ( 0.000 7.267 -4.195) 8.391 2.038 ( 0.000 0.450 -1.632) 1.693 2.124 ( 0.000 3.714 3.011) 4.781 2.128 ( 0.000 3.506 -2.500) 4.307 2.152 ( 0.000 6.617 0.625) 6.646 2.188 ( 0.000 2.669 -1.934) 3.296 2.244 ( 0.000 9.186 -4.055) 10.041 2.306 ( 0.000 14.003 2.407) 14.208 2.397 ( 0.000 0.539 0.621) 0.822 2.414 ( 0.000 3.023 -0.222) 3.031 2.474 ( 0.000 3.703 -4.949) 6.181 2.547 ( 0.000 0.870 -0.330) 0.930 2.596 ( 0.000 0.614 1.790) 1.892 2.661 ( 0.000 -0.598 -0.274) 0.657 2.673 ( 0.000 -5.152 -7.223) 8.871 2.770 ( 0.000 -0.528 -2.589) 2.642 2.780 ( 0.000 0.299 -2.810) 2.825 2.793 ( 0.000 -1.845 0.683) 1.968 2.831 ( 0.000 0.351 -2.438) 2.463 2.895 ( 0.000 -0.930 0.960) 1.337 2.933 ( 0.000 -2.310 -0.484) 2.360 3.014 ( 0.000 6.783 4.331) 8.048 3.041 ( 0.000 2.814 0.908) 2.957 3.091 ( 0.000 0.326 0.919) 0.976 3.097 ( 0.000 4.662 4.532) 6.502 3.150 ( 0.000 4.237 1.775) 4.594 3.161 ( 0.000 6.540 -1.306) 6.669 3.216 ( 0.000 -0.734 -2.052) 2.180 3.243 ( 0.000 1.448 -2.687) 3.052 3.328 ( 0.000 1.326 -1.354) 1.895 3.342 ( 0.000 2.821 -0.427) 2.854 3.456 ( 0.000 3.241 2.273) 3.959 3.468 ( 0.000 0.334 0.256) 0.421 3.493 ( 0.000 2.469 3.420) 4.218 3.526 ( 0.000 0.805 0.934) 1.233 3.562 ( 0.000 0.338 -1.849) 1.880 3.629 ( 0.000 1.735 -0.905) 1.957 3.686 ( 0.000 -2.989 0.352) 3.010 3.690 ( 0.000 -0.985 -4.894) 4.992 3.898 ( 0.000 -1.036 1.602) 1.908 3.926 ( 0.000 -0.872 -1.088) 1.394 4.046 ( 0.000 -2.568 3.759) 4.552 4.056 ( 0.000 -2.092 2.696) 3.412 4.984 ( 0.000 9.119 -0.131) 9.120 4.985 ( 0.000 7.503 -0.182) 7.505 5.116 ( 0.000 10.151 0.770) 10.180 5.146 ( 0.000 8.267 -1.502) 8.402 5.223 ( 0.000 12.576 0.997) 12.616 5.246 ( 0.000 10.653 -1.039) 10.703 5.307 ( 0.000 4.880 2.257) 5.377 5.374 ( 0.000 3.018 -3.294) 4.467 5.558 ( 0.000 12.774 4.399) 13.510 5.667 ( 0.000 6.890 -2.985) 7.509 5.711 ( 0.000 13.191 4.957) 14.092 5.921 ( 0.000 7.310 -11.707) 13.802 6.036 ( 0.000 -3.877 3.302) 5.093 6.115 ( 0.000 -5.805 -3.246) 6.651 6.331 ( 0.000 -7.813 4.958) 9.253 6.433 ( 0.000 -7.910 -3.814) 8.781 6.491 ( 0.000 -11.415 2.135) 11.613 6.580 ( 0.000 -8.210 -7.077) 10.839 6.624 ( 0.000 -11.039 5.772) 12.457 6.733 ( 0.000 -15.103 -3.476) 15.498 6.823 ( 0.000 -16.183 -0.556) 16.193 6.828 ( 0.000 -9.250 -0.585) 9.268 7.055 ( 0.000 -5.737 4.243) 7.135 7.100 ( 0.000 -2.360 1.905) 3.033 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.25 0.17 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 6.093 13.075 5.819) 15.554 1.004 ( 7.205 16.412 3.201) 18.207 1.123 ( 4.230 10.293 -7.106) 13.203 1.153 ( 5.695 6.026 -11.839) 14.454 1.317 ( -8.529 9.087 3.455) 12.933 1.362 ( -7.868 7.002 1.878) 10.699 1.412 ( -6.863 6.542 0.239) 9.485 1.448 ( -5.219 5.434 -4.272) 8.661 1.595 ( 0.784 5.508 3.681) 6.672 1.622 ( 0.561 5.153 3.673) 6.353 1.680 ( 3.730 3.236 -0.703) 4.988 1.701 ( 1.183 4.518 3.548) 5.866 1.714 ( 1.498 5.414 -1.502) 5.815 1.772 ( 6.688 8.565 1.909) 11.033 1.776 ( 0.941 4.594 2.801) 5.462 1.881 ( 2.079 6.621 4.819) 8.449 1.896 ( 2.128 3.281 -0.728) 3.978 1.980 ( 2.229 3.466 2.170) 4.657 2.048 ( 1.273 3.606 -0.947) 3.940 2.106 ( -3.460 0.191 -0.381) 3.486 2.114 ( -0.402 5.033 2.014) 5.435 2.140 ( -2.308 9.735 1.098) 10.065 2.177 ( -0.950 1.862 0.773) 2.228 2.223 ( -3.648 1.243 -1.519) 4.142 2.309 ( -0.292 11.340 0.774) 11.370 2.360 ( -1.893 7.383 -1.574) 7.782 2.428 ( 2.912 2.351 0.296) 3.754 2.489 ( -3.736 0.846 0.163) 3.835 2.509 ( 3.132 5.495 -5.715) 8.524 2.551 ( -3.976 2.513 -0.597) 4.741 2.619 ( -1.903 -0.082 0.957) 2.132 2.701 ( -0.330 0.359 -4.841) 4.866 2.718 ( -4.177 -0.591 -0.428) 4.241 2.724 ( -3.203 0.416 -4.843) 5.821 2.737 ( -5.678 1.812 -0.321) 5.968 2.813 ( -4.185 2.846 -4.763) 6.950 2.874 ( 0.576 -0.189 1.662) 1.769 2.931 ( -0.281 2.253 -2.419) 3.317 2.992 ( -2.414 2.855 1.888) 4.188 3.031 ( -0.892 1.735 -0.675) 2.064 3.077 ( 2.990 0.734 3.719) 4.828 3.155 ( 4.825 1.285 3.600) 6.156 3.171 ( 0.987 0.882 -1.902) 2.317 3.227 ( 2.689 1.113 -0.157) 2.915 3.237 ( 3.626 3.143 0.768) 4.859 3.264 ( 0.471 -0.115 1.423) 1.503 3.320 ( -0.735 0.469 -2.117) 2.289 3.346 ( -0.753 3.178 -2.229) 3.954 3.422 ( -0.835 2.465 3.910) 4.697 3.489 ( -0.603 -0.935 1.041) 1.523 3.495 ( -0.426 3.321 4.449) 5.568 3.531 ( 0.933 2.464 1.157) 2.877 3.555 ( 0.459 1.829 -2.321) 2.991 3.630 ( -0.081 1.463 -0.483) 1.543 3.701 ( 1.075 -1.340 -4.288) 4.620 3.715 ( 1.573 -2.112 -3.135) 4.094 3.911 ( 1.041 -1.450 1.014) 2.053 3.921 ( -0.042 -1.162 -0.011) 1.163 4.058 ( 0.997 -2.363 3.518) 4.354 4.067 ( 0.771 -2.352 2.692) 3.657 5.017 ( 3.121 9.967 -0.048) 10.444 5.019 ( 3.207 8.979 -0.177) 9.537 5.120 ( -0.287 10.845 0.106) 10.849 5.135 ( -1.481 9.498 -0.916) 9.656 5.237 ( 1.396 11.534 0.677) 11.638 5.256 ( 1.199 10.660 -0.981) 10.772 5.306 ( -0.165 4.924 1.866) 5.269 5.362 ( -1.415 4.703 -2.849) 5.678 5.585 ( 2.797 10.270 4.542) 11.572 5.692 ( 1.884 7.700 1.208) 8.018 5.705 ( -0.215 9.559 0.270) 9.565 5.873 ( -4.270 5.631 -8.019) 10.689 6.087 ( 4.730 -2.365 0.808) 5.350 6.141 ( 3.073 -7.044 -2.627) 8.122 6.320 ( -2.806 -10.639 4.338) 11.827 6.413 ( -7.560 -10.622 -3.863) 13.598 6.480 ( 1.034 -5.508 0.549) 5.631 6.498 ( 0.285 -7.209 -0.250) 7.219 6.645 ( -1.119 -9.941 -0.327) 10.009 6.689 ( -4.052 -10.353 -3.050) 11.528 6.822 ( 2.060 -11.562 2.790) 12.071 6.873 ( 2.408 -15.561 -1.923) 15.864 7.035 ( -1.896 -6.591 2.806) 7.410 7.053 ( -4.121 -1.743 2.438) 5.095 ======================= Grid point 77 (30/42) ======================= q-point: (-0.50 0.17 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -6.491 9.981 4.411) 12.697 1.099 ( 6.491 9.981 4.411) 12.697 1.185 ( -3.989 10.259 2.637) 11.318 1.185 ( 3.989 10.259 2.637) 11.318 1.239 ( -1.171 9.291 -4.678) 10.468 1.239 ( 1.171 9.291 -4.678) 10.468 1.332 ( -4.122 6.368 -7.459) 10.638 1.332 ( 4.122 6.368 -7.459) 10.638 1.610 ( -1.274 5.677 3.847) 6.975 1.610 ( 1.274 5.677 3.847) 6.975 1.707 ( -0.373 5.538 0.432) 5.567 1.707 ( 0.373 5.538 0.432) 5.567 1.777 ( -2.709 2.248 0.883) 3.629 1.777 ( 2.709 2.248 0.883) 3.629 1.911 ( -0.861 -0.692 -1.185) 1.620 1.911 ( 0.861 -0.692 -1.185) 1.620 1.959 ( -8.401 5.705 2.745) 10.519 1.959 ( 8.401 5.705 2.745) 10.519 2.062 ( -4.152 5.534 4.723) 8.377 2.062 ( 4.152 5.534 4.723) 8.377 2.089 ( -2.528 5.901 0.575) 6.445 2.089 ( 2.528 5.901 0.575) 6.445 2.153 ( -1.403 0.613 1.780) 2.348 2.153 ( 1.403 0.613 1.780) 2.348 2.336 ( -2.038 9.446 -1.337) 9.755 2.336 ( 2.038 9.446 -1.337) 9.755 2.461 ( -1.096 2.460 0.023) 2.693 2.461 ( 1.096 2.460 0.023) 2.693 2.535 ( -5.262 8.022 0.278) 9.598 2.535 ( 5.262 8.022 0.278) 9.598 2.618 ( -5.719 5.304 -3.440) 8.525 2.618 ( 5.719 5.304 -3.440) 8.525 2.666 ( -0.279 -1.070 -2.737) 2.952 2.666 ( 0.279 -1.070 -2.737) 2.952 2.738 ( -1.905 0.173 -6.482) 6.759 2.738 ( 1.905 0.173 -6.482) 6.759 2.907 ( -2.510 1.049 1.917) 3.328 2.907 ( 2.510 1.049 1.917) 3.328 2.992 ( -2.868 1.840 -2.507) 4.230 2.992 ( 2.868 1.840 -2.507) 4.230 3.155 ( -3.485 0.490 4.944) 6.069 3.155 ( 3.485 0.490 4.944) 6.069 3.232 ( -2.539 -0.808 0.650) 2.743 3.232 ( 2.539 -0.808 0.650) 2.743 3.290 ( -1.893 -0.262 -1.100) 2.205 3.290 ( 1.893 -0.262 -1.100) 2.205 3.304 ( -2.812 3.121 -2.173) 4.730 3.304 ( 2.812 3.121 -2.173) 4.730 3.443 ( -2.492 2.310 5.140) 6.162 3.443 ( 2.492 2.310 5.140) 6.162 3.511 ( -1.383 1.907 1.034) 2.573 3.511 ( 1.383 1.907 1.034) 2.573 3.606 ( -2.616 2.044 -0.625) 3.378 3.606 ( 2.616 2.044 -0.625) 3.378 3.721 ( -0.780 -1.562 -4.928) 5.229 3.721 ( 0.780 -1.562 -4.928) 5.229 3.924 ( -0.169 -1.527 0.779) 1.723 3.924 ( 0.169 -1.527 0.779) 1.723 4.072 ( -0.301 -2.445 3.010) 3.890 4.072 ( 0.301 -2.445 3.010) 3.890 5.078 ( -0.329 14.021 -0.061) 14.025 5.078 ( 0.329 14.021 -0.061) 14.025 5.094 ( -0.170 7.427 -0.475) 7.444 5.094 ( 0.170 7.427 -0.475) 7.444 5.266 ( -1.110 11.233 0.501) 11.299 5.266 ( 1.110 11.233 0.501) 11.299 5.322 ( -2.304 5.221 -1.216) 5.835 5.322 ( 2.304 5.221 -1.216) 5.835 5.652 ( -3.612 8.703 4.783) 10.567 5.652 ( 3.612 8.703 4.783) 10.567 5.777 ( -5.201 5.281 -5.040) 8.963 5.777 ( 5.201 5.281 -5.040) 8.963 6.209 ( -7.488 -3.337 1.257) 8.294 6.209 ( 7.488 -3.337 1.257) 8.294 6.243 ( -7.484 -11.153 -1.414) 13.505 6.243 ( 7.484 -11.153 -1.414) 13.505 6.525 ( -0.726 -9.948 -0.536) 9.989 6.525 ( 0.726 -9.948 -0.536) 9.989 6.620 ( -1.221 -5.287 -1.780) 5.711 6.620 ( 1.221 -5.287 -1.780) 5.711 6.880 ( -2.594 -12.826 1.844) 13.215 6.880 ( 2.594 -12.826 1.844) 13.215 7.003 ( -0.449 -5.180 1.372) 5.377 7.003 ( 0.449 -5.180 1.372) 5.377 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 0.000 14.559 2.194) 14.723 1.257 ( 0.000 10.716 -3.141) 11.167 1.267 ( 0.000 16.656 -4.455) 17.241 1.307 ( 0.000 11.542 -4.377) 12.344 1.558 ( 0.000 6.132 2.757) 6.723 1.579 ( 0.000 4.959 4.558) 6.736 1.586 ( 0.000 7.007 2.676) 7.500 1.632 ( 0.000 6.772 -1.588) 6.956 1.655 ( 0.000 6.011 0.396) 6.024 1.703 ( 0.000 5.604 -2.510) 6.141 1.752 ( 0.000 4.491 -0.829) 4.567 1.778 ( 0.000 -1.135 -1.772) 2.104 1.798 ( 0.000 6.821 5.821) 8.967 1.807 ( 0.000 4.950 1.811) 5.271 1.867 ( 0.000 5.546 0.032) 5.546 1.887 ( 0.000 2.240 -3.399) 4.071 2.004 ( 0.000 1.658 -0.070) 1.659 2.014 ( 0.000 -0.644 -1.850) 1.958 2.121 ( 0.000 -0.748 2.684) 2.786 2.127 ( 0.000 3.427 6.095) 6.992 2.171 ( 0.000 -2.625 3.345) 4.252 2.181 ( 0.000 4.819 0.482) 4.843 2.305 ( 0.000 1.261 1.708) 2.123 2.337 ( 0.000 -0.191 -0.194) 0.272 2.393 ( 0.000 1.680 4.417) 4.726 2.480 ( 0.000 -2.264 -6.114) 6.519 2.482 ( 0.000 5.260 2.537) 5.840 2.627 ( 0.000 5.374 -2.115) 5.775 2.638 ( 0.000 7.430 0.247) 7.434 2.650 ( 0.000 -8.571 0.203) 8.574 2.667 ( 0.000 4.766 -4.521) 6.569 2.700 ( 0.000 5.656 0.412) 5.671 2.705 ( 0.000 6.230 -1.894) 6.511 2.751 ( 0.000 5.737 -2.598) 6.298 2.794 ( 0.000 -2.205 -0.921) 2.389 2.838 ( 0.000 0.025 -4.181) 4.182 2.894 ( 0.000 1.689 -1.192) 2.067 2.926 ( 0.000 3.030 -4.990) 5.838 3.080 ( 0.000 0.697 2.035) 2.151 3.082 ( 0.000 2.503 4.885) 5.490 3.151 ( 0.000 2.802 1.926) 3.400 3.156 ( 0.000 -2.097 0.145) 2.102 3.216 ( 0.000 -0.602 -0.095) 0.609 3.246 ( 0.000 1.300 -1.376) 1.893 3.274 ( 0.000 7.870 2.099) 8.145 3.274 ( 0.000 3.566 -0.192) 3.571 3.361 ( 0.000 0.076 -2.392) 2.393 3.407 ( 0.000 2.329 -4.036) 4.659 3.436 ( 0.000 -3.300 0.852) 3.409 3.467 ( 0.000 -0.702 -2.340) 2.443 3.541 ( 0.000 3.433 1.422) 3.715 3.555 ( 0.000 0.718 2.614) 2.710 3.616 ( 0.000 7.757 2.385) 8.116 3.625 ( 0.000 -0.827 1.885) 2.058 3.648 ( 0.000 -0.265 0.649) 0.701 3.749 ( 0.000 4.683 -6.204) 7.773 3.900 ( 0.000 0.817 2.196) 2.343 3.933 ( 0.000 0.823 -1.021) 1.311 4.019 ( 0.000 -0.146 3.765) 3.767 4.035 ( 0.000 -0.045 2.250) 2.251 5.069 ( 0.000 2.163 1.011) 2.387 5.097 ( 0.000 3.037 -1.256) 3.287 5.224 ( 0.000 0.905 0.253) 0.940 5.234 ( 0.000 0.898 -0.567) 1.062 5.350 ( 0.000 -1.509 1.032) 1.828 5.354 ( 0.000 0.574 0.771) 0.961 5.371 ( 0.000 0.492 0.878) 1.006 5.400 ( 0.000 -0.254 -1.585) 1.606 5.754 ( 0.000 2.372 1.964) 3.080 5.779 ( 0.000 6.170 -0.634) 6.202 5.815 ( 0.000 -10.355 0.092) 10.356 5.844 ( 0.000 -14.755 -1.639) 14.846 5.898 ( 0.000 -3.244 1.253) 3.478 5.906 ( 0.000 -7.608 0.908) 7.662 6.146 ( 0.000 -15.118 6.219) 16.347 6.345 ( 0.000 -4.039 1.925) 4.474 6.394 ( 0.000 -12.798 -12.596) 17.957 6.414 ( 0.000 5.924 -2.481) 6.423 6.504 ( 0.000 -4.690 1.964) 5.085 6.561 ( 0.000 -3.108 -4.106) 5.150 6.580 ( 0.000 1.073 1.472) 1.822 6.661 ( 0.000 -1.699 -6.586) 6.802 7.052 ( 0.000 2.214 5.821) 6.228 7.076 ( 0.000 -0.937 4.057) 4.164 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.25 0.25 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 1.270 13.228 1.401) 13.362 1.277 ( 2.949 7.869 -5.425) 10.003 1.331 ( 4.081 15.407 -1.076) 15.974 1.352 ( 3.909 11.242 -2.658) 12.195 1.461 ( -7.267 6.520 2.668) 10.122 1.538 ( -5.010 7.990 -0.339) 9.437 1.565 ( -4.134 7.146 -2.606) 8.657 1.573 ( -3.429 8.858 -0.324) 9.504 1.688 ( 4.164 3.486 3.075) 6.240 1.719 ( -0.275 5.288 4.172) 6.741 1.757 ( 2.918 3.752 -1.832) 5.094 1.780 ( 0.939 4.687 1.774) 5.098 1.809 ( 1.601 1.065 0.836) 2.097 1.834 ( 0.355 5.555 1.050) 5.665 1.849 ( -1.728 5.705 1.376) 6.117 1.913 ( 1.192 0.905 -5.867) 6.055 2.010 ( 0.394 0.291 0.474) 0.681 2.026 ( 1.220 0.659 -0.761) 1.582 2.099 ( -2.221 1.736 5.812) 6.460 2.121 ( -0.708 1.918 4.311) 4.771 2.151 ( -2.186 -2.898 2.673) 4.508 2.178 ( -0.493 2.077 -1.121) 2.411 2.231 ( -4.796 0.202 3.278) 5.812 2.286 ( -5.115 1.936 1.135) 5.586 2.418 ( 2.001 -1.339 -0.262) 2.422 2.476 ( 0.693 -2.136 -5.603) 6.036 2.535 ( 4.782 8.225 5.192) 10.839 2.593 ( -1.735 5.445 -0.779) 5.768 2.600 ( -1.569 1.196 -0.498) 2.034 2.605 ( -1.790 0.222 -1.380) 2.270 2.665 ( -4.519 -0.678 -2.389) 5.156 2.705 ( -0.224 6.750 0.064) 6.754 2.728 ( 4.700 5.125 -6.148) 9.282 2.740 ( 0.157 8.414 -0.916) 8.465 2.838 ( -0.213 4.127 -0.775) 4.204 2.865 ( 2.939 4.271 -3.192) 6.089 2.906 ( 0.438 0.830 1.046) 1.406 2.971 ( 2.478 0.735 -3.692) 4.507 3.039 ( -3.188 2.627 2.427) 4.791 3.089 ( -0.468 3.847 4.078) 5.626 3.122 ( -3.515 2.802 -3.643) 5.786 3.158 ( 2.023 1.490 0.793) 2.635 3.197 ( -0.615 -0.640 0.627) 1.087 3.249 ( 1.015 0.795 -0.753) 1.493 3.282 ( 0.558 2.935 0.726) 3.074 3.294 ( 1.027 1.504 2.219) 2.870 3.326 ( -1.905 0.562 -3.588) 4.101 3.391 ( -2.062 -0.081 -3.504) 4.066 3.437 ( 0.645 -1.839 1.590) 2.515 3.469 ( -0.001 -0.804 -1.377) 1.595 3.548 ( 0.516 0.564 0.951) 1.220 3.561 ( 0.526 0.990 0.568) 1.257 3.610 ( 0.498 4.412 5.812) 7.314 3.642 ( -0.488 1.618 2.353) 2.897 3.696 ( 3.862 2.349 -1.847) 4.883 3.754 ( 0.244 4.388 -5.722) 7.215 3.904 ( 0.565 0.590 1.598) 1.794 3.927 ( -0.261 1.129 -0.304) 1.198 4.029 ( 0.817 -0.556 3.201) 3.350 4.039 ( 0.298 -0.405 2.368) 2.421 5.112 ( 3.837 1.873 0.826) 4.349 5.133 ( 3.157 2.584 -0.915) 4.181 5.242 ( 1.249 1.259 -0.148) 1.779 5.248 ( 0.871 1.697 -0.549) 1.985 5.348 ( 0.083 -0.152 1.009) 1.024 5.358 ( 0.120 -0.249 0.544) 0.610 5.381 ( 1.015 0.696 0.918) 1.535 5.404 ( 0.276 -0.401 -1.049) 1.157 5.743 ( -0.558 -1.261 1.786) 2.256 5.769 ( -0.891 2.975 -0.720) 3.188 5.799 ( -1.198 -7.130 0.593) 7.254 5.828 ( -1.683 -8.025 -1.008) 8.261 5.910 ( 1.958 -8.384 1.622) 8.761 5.938 ( 2.267 -8.615 0.052) 8.908 6.117 ( -2.905 -12.508 3.498) 13.309 6.246 ( -8.447 -6.704 -3.958) 11.488 6.358 ( -1.430 -2.190 -0.463) 2.656 6.390 ( -1.697 -3.727 -3.423) 5.338 6.493 ( 0.232 -8.705 -1.245) 8.797 6.574 ( -1.941 -3.163 -6.685) 7.646 6.664 ( 6.168 0.044 1.289) 6.302 6.705 ( 4.859 3.168 -2.516) 6.323 7.021 ( -2.415 2.209 5.886) 6.735 7.055 ( -2.401 0.806 2.906) 3.855 ======================= Grid point 82 (33/42) ======================= q-point: (-0.50 0.25 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -5.229 8.743 1.733) 10.334 1.281 ( 5.229 8.743 1.733) 10.334 1.386 ( -4.276 7.605 -4.157) 9.664 1.386 ( 4.276 7.605 -4.157) 9.664 1.425 ( -2.306 10.559 -1.675) 10.937 1.425 ( 2.306 10.559 -1.675) 10.937 1.518 ( -0.336 11.843 -0.975) 11.888 1.518 ( 0.336 11.843 -0.975) 11.888 1.730 ( -1.025 5.106 3.752) 6.419 1.730 ( 1.025 5.106 3.752) 6.419 1.796 ( -3.371 2.225 3.996) 5.682 1.796 ( 3.371 2.225 3.996) 5.682 1.829 ( -0.264 3.932 -0.236) 3.948 1.829 ( 0.264 3.932 -0.236) 3.948 1.882 ( -5.160 1.217 -4.544) 6.983 1.882 ( 5.160 1.217 -4.544) 6.983 2.005 ( -1.427 2.043 1.045) 2.703 2.005 ( 1.427 2.043 1.045) 2.703 2.101 ( -2.482 -1.954 4.619) 5.596 2.101 ( 2.482 -1.954 4.619) 5.596 2.155 ( -2.268 2.705 0.124) 3.532 2.155 ( 2.268 2.705 0.124) 3.532 2.195 ( -2.460 0.859 2.088) 3.339 2.195 ( 2.460 0.859 2.088) 3.339 2.470 ( -2.241 -0.294 -3.123) 3.855 2.470 ( 2.241 -0.294 -3.123) 3.855 2.566 ( -0.977 0.836 0.318) 1.325 2.566 ( 0.977 0.836 0.318) 1.325 2.595 ( -1.228 -0.110 -0.117) 1.238 2.595 ( 1.228 -0.110 -0.117) 1.238 2.691 ( -3.918 4.844 -1.447) 6.396 2.691 ( 3.918 4.844 -1.447) 6.396 2.745 ( -4.648 12.719 -0.117) 13.542 2.745 ( 4.648 12.719 -0.117) 13.542 2.840 ( -4.379 6.909 -1.966) 8.413 2.840 ( 4.379 6.909 -1.966) 8.413 2.957 ( -4.367 0.313 1.536) 4.640 2.957 ( 4.367 0.313 1.536) 4.640 3.031 ( -4.209 4.627 -4.156) 7.509 3.031 ( 4.209 4.627 -4.156) 7.509 3.145 ( -2.993 -0.199 2.929) 4.193 3.145 ( 2.993 -0.199 2.929) 4.193 3.235 ( -2.973 0.564 -2.677) 4.040 3.235 ( 2.973 0.564 -2.677) 4.040 3.292 ( -0.666 0.857 0.024) 1.085 3.292 ( 0.666 0.857 0.024) 1.085 3.342 ( -2.670 -0.245 -0.895) 2.827 3.342 ( 2.670 -0.245 -0.895) 2.827 3.460 ( -1.151 -0.979 0.537) 1.604 3.460 ( 1.151 -0.979 0.537) 1.604 3.559 ( -0.528 0.742 0.660) 1.125 3.559 ( 0.528 0.742 0.660) 1.125 3.625 ( -1.016 2.346 4.298) 5.001 3.625 ( 1.016 2.346 4.298) 5.001 3.746 ( -1.320 3.759 -4.290) 5.855 3.746 ( 1.320 3.759 -4.290) 5.855 3.920 ( -0.748 0.794 0.865) 1.392 3.920 ( 0.748 0.794 0.865) 1.392 4.040 ( -0.261 -0.816 2.571) 2.710 4.040 ( 0.261 -0.816 2.571) 2.710 5.171 ( -0.711 1.230 -0.071) 1.422 5.171 ( 0.711 1.230 -0.071) 1.422 5.252 ( -0.135 3.018 -0.349) 3.041 5.252 ( 0.135 3.018 -0.349) 3.041 5.355 ( -0.440 -0.125 0.900) 1.009 5.355 ( 0.440 -0.125 0.900) 1.009 5.400 ( -0.760 0.365 -0.069) 0.846 5.400 ( 0.760 0.365 -0.069) 0.846 5.751 ( -1.066 -6.579 0.305) 6.672 5.751 ( 1.066 -6.579 0.305) 6.672 5.794 ( -1.195 0.037 0.486) 1.290 5.794 ( 1.195 0.037 0.486) 1.290 5.957 ( -1.734 -11.664 1.398) 11.875 5.957 ( 1.734 -11.664 1.398) 11.875 6.103 ( -4.258 -7.162 -2.873) 8.814 6.103 ( 4.258 -7.162 -2.873) 8.814 6.359 ( -1.368 -4.407 1.217) 4.772 6.359 ( 1.368 -4.407 1.217) 4.772 6.521 ( -2.614 -6.668 -5.814) 9.225 6.521 ( 2.614 -6.668 -5.814) 9.225 6.753 ( -1.602 2.607 0.427) 3.090 6.753 ( 1.602 2.607 0.427) 3.090 7.004 ( -1.624 2.581 3.600) 4.718 7.004 ( 1.624 2.581 3.600) 4.718 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 0.000 9.995 2.845) 10.392 1.488 ( 0.000 8.006 -0.235) 8.009 1.510 ( 0.000 11.704 0.930) 11.741 1.591 ( 0.000 12.973 -5.680) 14.162 1.634 ( 0.000 1.823 5.498) 5.792 1.698 ( 0.000 7.869 3.526) 8.623 1.711 ( 0.000 3.726 2.583) 4.534 1.756 ( 0.000 2.090 -5.438) 5.826 1.768 ( 0.000 7.297 0.525) 7.316 1.780 ( 0.000 2.383 -1.805) 2.989 1.809 ( 0.000 7.661 -4.274) 8.772 1.831 ( 0.000 3.027 -4.028) 5.039 1.887 ( 0.000 3.053 3.396) 4.567 1.916 ( 0.000 4.300 4.291) 6.075 1.970 ( 0.000 5.459 -3.755) 6.625 1.974 ( 0.000 3.081 -1.644) 3.492 2.033 ( 0.000 4.105 3.033) 5.104 2.053 ( 0.000 -1.253 0.806) 1.490 2.095 ( 0.000 3.401 2.056) 3.974 2.123 ( 0.000 -1.277 1.512) 1.979 2.195 ( 0.000 6.079 2.695) 6.650 2.229 ( 0.000 2.799 1.029) 2.982 2.317 ( 0.000 1.651 1.403) 2.167 2.318 ( 0.000 -1.771 -0.765) 1.929 2.378 ( 0.000 -0.007 -1.465) 1.465 2.395 ( 0.000 -4.321 -5.843) 7.267 2.471 ( 0.000 -6.935 -1.675) 7.135 2.489 ( 0.000 -7.843 -1.224) 7.938 2.583 ( 0.000 -2.224 3.577) 4.212 2.654 ( 0.000 -5.988 -1.303) 6.128 2.757 ( 0.000 -1.177 1.425) 1.848 2.769 ( 0.000 4.030 1.377) 4.259 2.832 ( 0.000 4.351 -0.844) 4.432 2.859 ( 0.000 1.813 1.070) 2.105 2.888 ( 0.000 -0.775 2.489) 2.607 2.896 ( 0.000 4.813 -2.271) 5.322 2.975 ( 0.000 9.832 -2.452) 10.133 3.003 ( 0.000 -8.089 7.237) 10.854 3.018 ( 0.000 5.639 -3.266) 6.517 3.101 ( 0.000 2.019 -1.521) 2.528 3.137 ( 0.000 -2.025 -2.115) 2.928 3.164 ( 0.000 -7.520 -5.543) 9.342 3.218 ( 0.000 2.996 1.497) 3.349 3.257 ( 0.000 -6.506 0.756) 6.550 3.259 ( 0.000 0.871 -1.596) 1.818 3.284 ( 0.000 5.027 -3.568) 6.165 3.375 ( 0.000 -2.276 2.882) 3.672 3.413 ( 0.000 0.766 0.903) 1.184 3.446 ( 0.000 0.092 0.873) 0.878 3.462 ( 0.000 -0.359 -2.235) 2.263 3.584 ( 0.000 3.151 1.794) 3.626 3.616 ( 0.000 3.968 -1.573) 4.269 3.687 ( 0.000 7.166 1.245) 7.273 3.704 ( 0.000 4.918 1.283) 5.082 3.774 ( 0.000 7.505 1.528) 7.659 3.832 ( 0.000 3.397 -2.397) 4.158 3.913 ( 0.000 -0.005 1.367) 1.367 3.926 ( 0.000 -2.090 -0.245) 2.105 4.027 ( 0.000 0.686 2.378) 2.475 4.044 ( 0.000 0.615 1.053) 1.219 5.099 ( 0.000 1.297 1.159) 1.739 5.128 ( 0.000 0.450 -1.267) 1.345 5.186 ( 0.000 -3.820 0.652) 3.875 5.200 ( 0.000 -3.823 -0.389) 3.842 5.241 ( 0.000 -6.753 0.575) 6.778 5.255 ( 0.000 -8.420 -0.455) 8.432 5.340 ( 0.000 -2.757 1.613) 3.194 5.376 ( 0.000 -1.587 -1.389) 2.109 5.557 ( 0.000 -12.431 1.402) 12.509 5.590 ( 0.000 -9.794 -1.326) 9.884 5.690 ( 0.000 -10.782 2.410) 11.048 5.724 ( 0.000 -8.191 1.294) 8.293 5.768 ( 0.000 -7.486 -0.677) 7.517 5.779 ( 0.000 -5.300 -3.533) 6.369 5.991 ( 0.000 -1.959 5.766) 6.090 6.130 ( 0.000 -9.964 -2.622) 10.303 6.353 ( 0.000 2.835 -0.452) 2.871 6.425 ( 0.000 -0.578 -1.537) 1.643 6.515 ( 0.000 3.084 -1.836) 3.589 6.562 ( 0.000 1.571 -4.758) 5.011 6.710 ( 0.000 7.574 -0.703) 7.607 6.742 ( 0.000 5.891 -4.154) 7.208 7.051 ( 0.000 -1.647 5.908) 6.133 7.081 ( 0.000 0.278 3.047) 3.059 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -0.145 8.502 0.701) 8.532 1.462 ( -1.301 10.262 -1.340) 10.430 1.533 ( -2.279 6.165 0.774) 6.618 1.562 ( 0.306 7.355 -0.151) 7.363 1.624 ( -3.943 6.106 1.102) 7.352 1.665 ( -2.131 9.247 -2.482) 9.808 1.675 ( 0.809 3.089 3.407) 4.670 1.735 ( -0.158 7.787 0.819) 7.831 1.793 ( 0.795 5.281 -0.598) 5.374 1.810 ( 0.547 5.162 -1.157) 5.318 1.837 ( 3.508 3.368 -0.429) 4.882 1.864 ( 0.373 5.273 -1.074) 5.395 1.875 ( -0.574 3.213 3.465) 4.760 1.908 ( 0.285 1.526 -0.657) 1.686 1.929 ( -2.742 2.432 -0.361) 3.683 1.962 ( -1.187 2.584 0.188) 2.850 2.007 ( 0.143 1.350 1.579) 2.083 2.057 ( -0.478 -1.200 1.212) 1.771 2.130 ( 1.540 5.596 0.196) 5.807 2.148 ( 0.137 4.859 0.931) 4.949 2.195 ( -0.746 3.495 1.206) 3.771 2.223 ( -2.991 1.117 2.313) 3.943 2.250 ( -0.134 5.281 -0.757) 5.337 2.273 ( -3.423 -1.783 -4.709) 6.089 2.368 ( 1.063 -0.552 -0.920) 1.510 2.393 ( 0.652 -3.859 -4.016) 5.608 2.472 ( -0.072 -4.348 -0.200) 4.354 2.518 ( -1.869 -5.304 -1.918) 5.942 2.591 ( -1.906 -4.894 -0.322) 5.262 2.605 ( -0.699 -3.306 0.030) 3.379 2.767 ( 1.719 -0.660 5.250) 5.564 2.815 ( -0.647 1.760 4.605) 4.972 2.842 ( 1.010 5.087 2.161) 5.619 2.857 ( 5.180 -0.301 0.798) 5.250 2.908 ( 1.561 0.216 -0.876) 1.803 2.938 ( 2.393 4.415 -3.870) 6.341 2.981 ( -0.028 5.102 -0.110) 5.103 3.013 ( 1.402 4.697 -0.984) 4.999 3.059 ( 2.318 1.827 -0.897) 3.085 3.107 ( -0.363 -2.594 -0.419) 2.652 3.124 ( -0.768 -0.667 -2.760) 2.941 3.168 ( 1.117 -5.930 -3.746) 7.103 3.220 ( 0.217 0.810 2.087) 2.249 3.259 ( 0.367 -2.098 0.744) 2.256 3.272 ( 0.250 -3.613 -1.164) 3.804 3.295 ( 0.460 7.325 -2.888) 7.887 3.374 ( -1.128 1.222 2.738) 3.204 3.402 ( 0.026 0.383 2.229) 2.262 3.423 ( -1.136 1.836 -1.185) 2.463 3.454 ( -0.434 -1.511 -3.040) 3.422 3.530 ( -2.730 0.287 2.050) 3.426 3.578 ( -3.484 3.458 -2.613) 5.561 3.708 ( 0.962 5.077 2.720) 5.840 3.726 ( 0.636 5.077 0.323) 5.126 3.794 ( 1.919 5.628 1.416) 6.113 3.835 ( 0.081 3.248 -1.684) 3.659 3.915 ( 0.810 -0.079 1.790) 1.967 3.943 ( 1.052 0.205 -0.777) 1.324 4.025 ( -0.127 -0.007 2.335) 2.339 4.041 ( -0.347 0.217 0.970) 1.053 5.127 ( 2.433 0.195 0.861) 2.589 5.148 ( 1.632 -0.743 -0.822) 1.973 5.201 ( 0.932 -4.630 0.472) 4.746 5.215 ( 0.776 -4.830 -0.569) 4.925 5.261 ( 2.329 -6.196 0.443) 6.634 5.271 ( 2.185 -6.428 -0.116) 6.790 5.345 ( 0.098 -3.059 1.055) 3.237 5.367 ( -1.087 -1.979 -0.785) 2.390 5.550 ( -0.497 -11.970 1.889) 12.128 5.597 ( 0.515 -8.837 -1.661) 9.006 5.625 ( -3.836 -11.521 3.052) 12.520 5.708 ( -3.628 -9.898 -3.476) 11.100 5.786 ( 3.899 -4.429 1.371) 6.058 5.829 ( 3.408 -4.979 -1.995) 6.355 5.965 ( -2.638 -3.074 5.064) 6.485 6.073 ( -5.591 -8.679 -1.908) 10.499 6.357 ( 0.335 2.510 -0.837) 2.667 6.378 ( -2.863 1.089 -0.589) 3.120 6.461 ( -2.986 2.312 -1.750) 4.162 6.533 ( -3.497 0.017 -6.942) 7.773 6.772 ( 5.198 6.434 1.095) 8.344 6.810 ( 4.743 5.561 -2.636) 7.770 7.048 ( -0.535 -0.087 4.626) 4.657 7.069 ( -1.165 0.338 2.839) 3.087 ======================= Grid point 87 (36/42) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -1.346 7.734 -0.419) 7.861 1.447 ( 1.346 7.734 -0.419) 7.861 1.508 ( -2.974 5.432 -1.895) 6.477 1.508 ( 2.974 5.432 -1.895) 6.477 1.625 ( -2.016 8.131 1.296) 8.477 1.625 ( 2.016 8.131 1.296) 8.477 1.726 ( -2.426 6.444 2.321) 7.266 1.726 ( 2.426 6.444 2.321) 7.266 1.783 ( -1.067 4.011 0.231) 4.157 1.783 ( 1.067 4.011 0.231) 4.157 1.865 ( -2.397 2.221 3.764) 4.985 1.865 ( 2.397 2.221 3.764) 4.985 1.892 ( -0.273 3.604 -0.434) 3.641 1.892 ( 0.273 3.604 -0.434) 3.641 1.948 ( -3.356 4.677 -2.695) 6.356 1.948 ( 3.356 4.677 -2.695) 6.356 2.028 ( -2.163 -1.345 2.162) 3.341 2.028 ( 2.163 -1.345 2.162) 3.341 2.137 ( -0.126 7.263 0.823) 7.310 2.137 ( 0.126 7.263 0.823) 7.310 2.183 ( -2.175 -0.400 -2.396) 3.261 2.183 ( 2.175 -0.400 -2.396) 3.261 2.246 ( -1.256 5.307 -2.413) 5.963 2.246 ( 1.256 5.307 -2.413) 5.963 2.407 ( -1.784 -2.134 -1.070) 2.980 2.407 ( 1.784 -2.134 -1.070) 2.980 2.476 ( -0.796 -4.209 -1.913) 4.692 2.476 ( 0.796 -4.209 -1.913) 4.692 2.573 ( -1.101 -3.180 0.798) 3.458 2.573 ( 1.101 -3.180 0.798) 3.458 2.796 ( -1.141 -2.964 5.288) 6.168 2.796 ( 1.141 -2.964 5.288) 6.168 2.886 ( -2.429 2.906 2.446) 4.509 2.886 ( 2.429 2.906 2.446) 4.509 2.961 ( -1.277 3.578 -2.513) 4.555 2.961 ( 1.277 3.578 -2.513) 4.555 3.005 ( -3.627 6.523 -0.673) 7.494 3.005 ( 3.627 6.523 -0.673) 7.494 3.075 ( -2.099 -0.628 -5.074) 5.527 3.075 ( 2.099 -0.628 -5.074) 5.527 3.156 ( -2.778 -1.718 1.267) 3.503 3.156 ( 2.778 -1.718 1.267) 3.503 3.246 ( -2.068 -1.849 0.737) 2.870 3.246 ( 2.068 -1.849 0.737) 2.870 3.280 ( -1.661 1.625 0.065) 2.325 3.280 ( 1.661 1.625 0.065) 2.325 3.378 ( -1.244 2.929 -0.126) 3.185 3.378 ( 1.244 2.929 -0.126) 3.185 3.443 ( -1.010 0.433 -1.734) 2.053 3.443 ( 1.010 0.433 -1.734) 2.053 3.518 ( -1.908 -1.040 -0.406) 2.210 3.518 ( 1.908 -1.040 -0.406) 2.210 3.721 ( -0.604 4.907 1.446) 5.151 3.721 ( 0.604 4.907 1.446) 5.151 3.826 ( -1.090 3.330 0.127) 3.507 3.826 ( 1.090 3.330 0.127) 3.507 3.942 ( -1.286 1.295 0.687) 1.950 3.942 ( 1.286 1.295 0.687) 1.950 4.030 ( -0.650 -0.511 1.291) 1.533 4.030 ( 0.650 -0.511 1.291) 1.533 5.163 ( -0.652 -1.586 0.135) 1.720 5.163 ( 0.652 -1.586 0.135) 1.720 5.214 ( -0.568 -5.930 -0.271) 5.963 5.214 ( 0.568 -5.930 -0.271) 5.963 5.320 ( -2.750 -3.192 0.409) 4.234 5.320 ( 2.750 -3.192 0.409) 4.234 5.330 ( -2.803 -4.330 -0.086) 5.159 5.330 ( 2.803 -4.330 -0.086) 5.159 5.556 ( -1.723 -10.583 3.249) 11.204 5.556 ( 1.723 -10.583 3.249) 11.204 5.640 ( -2.994 -10.431 -3.259) 11.331 5.640 ( 2.994 -10.431 -3.259) 11.331 5.862 ( -3.047 -1.803 0.540) 3.582 5.862 ( 3.047 -1.803 0.540) 3.582 5.954 ( -5.005 -7.541 0.240) 9.055 5.954 ( 5.005 -7.541 0.240) 9.055 6.354 ( -0.405 2.381 0.869) 2.566 6.354 ( 0.405 2.381 0.869) 2.566 6.462 ( -2.913 0.030 -5.417) 6.151 6.462 ( 2.913 0.030 -5.417) 6.151 6.850 ( -1.568 5.240 -0.029) 5.470 6.850 ( 1.568 5.240 -0.029) 5.470 7.045 ( -0.851 1.009 2.934) 3.217 7.045 ( 0.851 1.009 2.934) 3.217 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 0.000 2.614 2.481) 3.604 1.603 ( 0.000 3.680 0.407) 3.703 1.670 ( 0.000 5.970 5.778) 8.308 1.689 ( 0.000 1.716 -0.811) 1.898 1.693 ( 0.000 -3.129 -2.949) 4.300 1.748 ( 0.000 4.305 0.135) 4.307 1.812 ( 0.000 2.316 -1.264) 2.638 1.812 ( 0.000 2.697 -1.774) 3.228 1.870 ( 0.000 4.332 1.395) 4.551 1.900 ( 0.000 7.561 0.128) 7.562 1.909 ( 0.000 2.477 0.568) 2.541 1.950 ( 0.000 2.001 -2.542) 3.235 1.952 ( 0.000 -2.152 0.132) 2.156 1.978 ( 0.000 6.743 -4.860) 8.312 2.005 ( 0.000 4.036 1.820) 4.427 2.024 ( 0.000 1.098 -1.329) 1.724 2.086 ( 0.000 8.214 3.888) 9.088 2.120 ( 0.000 6.704 -0.590) 6.730 2.187 ( 0.000 -3.166 2.381) 3.961 2.200 ( 0.000 5.340 2.252) 5.795 2.208 ( 0.000 -5.033 -0.107) 5.034 2.252 ( 0.000 4.875 -1.456) 5.088 2.331 ( 0.000 3.337 -0.334) 3.353 2.336 ( 0.000 -1.043 -4.072) 4.203 2.400 ( 0.000 4.394 -1.872) 4.776 2.405 ( 0.000 5.682 -2.246) 6.110 2.482 ( 0.000 5.189 0.235) 5.194 2.484 ( 0.000 4.906 -0.398) 4.923 2.527 ( 0.000 -4.794 1.181) 4.937 2.541 ( 0.000 2.876 2.222) 3.634 2.699 ( 0.000 -3.444 2.490) 4.249 2.717 ( 0.000 -12.688 5.503) 13.830 2.766 ( 0.000 -3.822 -3.365) 5.092 2.770 ( 0.000 -9.103 0.226) 9.106 2.851 ( 0.000 0.971 2.154) 2.362 2.891 ( 0.000 -7.306 0.227) 7.310 2.903 ( 0.000 -0.514 -2.248) 2.306 2.957 ( 0.000 -10.207 -3.518) 10.796 3.017 ( 0.000 -9.103 -1.297) 9.195 3.019 ( 0.000 -9.588 -0.891) 9.630 3.164 ( 0.000 2.845 0.186) 2.851 3.165 ( 0.000 3.015 -0.393) 3.040 3.224 ( 0.000 3.363 2.461) 4.167 3.272 ( 0.000 2.470 -1.455) 2.867 3.313 ( 0.000 -3.389 1.354) 3.649 3.314 ( 0.000 7.009 3.352) 7.770 3.374 ( 0.000 0.603 -0.546) 0.813 3.418 ( 0.000 0.614 1.698) 1.805 3.453 ( 0.000 -0.136 0.357) 0.382 3.491 ( 0.000 9.677 -6.458) 11.634 3.677 ( 0.000 5.083 1.072) 5.194 3.720 ( 0.000 4.830 -2.573) 5.472 3.762 ( 0.000 -0.809 1.248) 1.487 3.779 ( 0.000 1.779 0.357) 1.814 3.827 ( 0.000 -6.875 1.861) 7.122 3.875 ( 0.000 -3.404 -1.526) 3.731 3.916 ( 0.000 5.618 0.739) 5.666 3.921 ( 0.000 5.355 0.195) 5.358 4.036 ( 0.000 -0.089 0.910) 0.915 4.049 ( 0.000 -0.346 -0.045) 0.349 5.097 ( 0.000 -3.556 -0.023) 3.556 5.099 ( 0.000 -4.562 0.309) 4.573 5.112 ( 0.000 -2.893 0.798) 3.001 5.117 ( 0.000 -3.406 0.448) 3.435 5.143 ( 0.000 1.841 0.325) 1.869 5.175 ( 0.000 0.759 -1.744) 1.902 5.293 ( 0.000 -1.760 2.626) 3.162 5.344 ( 0.000 -6.210 -0.025) 6.210 5.357 ( 0.000 -2.817 0.563) 2.872 5.413 ( 0.000 -7.970 -2.446) 8.337 5.506 ( 0.000 -6.194 1.835) 6.460 5.534 ( 0.000 -8.347 -0.341) 8.354 5.679 ( 0.000 -2.161 0.023) 2.161 5.702 ( 0.000 -2.972 -2.280) 3.746 5.945 ( 0.000 -2.253 3.289) 3.986 5.987 ( 0.000 -4.960 0.721) 5.012 6.427 ( 0.000 3.731 -1.089) 3.887 6.457 ( 0.000 2.521 -1.881) 3.146 6.542 ( 0.000 0.072 -1.895) 1.896 6.573 ( 0.000 -0.639 -4.306) 4.353 6.835 ( 0.000 4.788 0.212) 4.793 6.839 ( 0.000 3.675 -0.882) 3.779 7.016 ( 0.000 -1.623 4.765) 5.034 7.060 ( 0.000 -2.239 1.017) 2.459 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.25 0.42 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -0.754 4.755 2.623) 5.482 1.596 ( -0.470 3.586 1.233) 3.821 1.630 ( -2.065 2.715 -1.810) 3.861 1.654 ( -3.324 5.379 -2.528) 6.810 1.701 ( 0.419 -0.140 4.766) 4.787 1.745 ( -0.059 3.750 1.391) 4.000 1.782 ( -2.610 2.868 -0.788) 3.957 1.829 ( 0.552 0.126 -3.455) 3.501 1.858 ( -4.989 1.149 3.727) 6.333 1.882 ( -0.067 1.762 0.944) 1.999 1.907 ( -1.454 1.394 -1.278) 2.386 1.932 ( -1.969 3.279 0.184) 3.829 1.942 ( -0.222 3.953 1.362) 4.187 1.958 ( -0.274 1.462 -3.109) 3.447 1.976 ( 0.927 2.427 -1.513) 3.007 1.996 ( 1.437 3.366 -2.633) 4.509 2.079 ( -1.419 6.759 3.051) 7.550 2.100 ( -2.050 5.013 1.720) 5.682 2.163 ( 0.617 -3.563 0.380) 3.636 2.195 ( -1.321 -5.877 -1.879) 6.310 2.239 ( 2.253 6.952 -1.136) 7.395 2.278 ( -2.313 3.862 -2.910) 5.360 2.329 ( 1.598 5.405 -2.559) 6.190 2.340 ( -2.232 0.438 -2.167) 3.141 2.399 ( -1.636 4.866 0.730) 5.185 2.424 ( 4.620 6.089 -0.410) 7.654 2.456 ( 1.178 0.186 2.068) 2.388 2.490 ( -2.095 4.066 -0.387) 4.591 2.578 ( 4.254 5.790 1.474) 7.334 2.597 ( 3.484 4.136 0.491) 5.430 2.675 ( -0.169 -3.373 4.489) 5.618 2.694 ( -2.688 -7.064 4.623) 8.860 2.817 ( 3.366 -7.138 -0.148) 7.893 2.836 ( 3.438 -4.485 -1.765) 5.920 2.886 ( 3.683 -2.865 0.828) 4.739 2.913 ( 2.189 -7.643 -0.881) 7.999 2.928 ( 2.463 -2.616 -2.240) 4.234 2.974 ( 1.764 -9.962 -4.081) 10.909 3.010 ( 0.420 -7.950 0.583) 7.982 3.030 ( 0.442 -8.889 -1.402) 9.009 3.136 ( -1.565 2.295 0.592) 2.840 3.159 ( -0.585 0.884 -1.009) 1.464 3.208 ( -1.760 1.096 2.394) 3.167 3.261 ( -2.181 3.405 -2.661) 4.841 3.309 ( 0.713 -4.270 3.252) 5.414 3.350 ( 1.803 2.714 1.424) 3.556 3.372 ( -0.033 3.025 0.846) 3.141 3.419 ( -0.538 2.807 2.605) 3.867 3.422 ( -1.003 0.870 -0.502) 1.420 3.506 ( 0.457 7.580 -4.393) 8.773 3.635 ( -2.570 7.435 0.021) 7.867 3.691 ( -2.773 5.409 -4.012) 7.283 3.759 ( -0.296 -1.495 1.141) 1.904 3.776 ( -0.830 -0.762 -0.225) 1.149 3.835 ( 0.983 -2.897 2.389) 3.881 3.867 ( -0.492 -0.670 0.008) 0.831 3.943 ( 2.036 3.846 0.376) 4.368 3.950 ( 2.394 2.175 -0.274) 3.246 4.028 ( -0.841 0.007 0.910) 1.240 4.040 ( -0.918 -0.449 -0.087) 1.026 5.099 ( 0.419 -3.949 0.583) 4.013 5.107 ( 0.218 -3.379 0.104) 3.388 5.118 ( 0.594 -2.063 -0.054) 2.147 5.126 ( 0.310 -3.317 -0.316) 3.346 5.163 ( 2.391 -0.698 1.159) 2.747 5.191 ( 1.435 -1.298 -0.813) 2.099 5.303 ( 0.933 -1.550 1.750) 2.517 5.341 ( -0.369 -6.758 0.626) 6.797 5.350 ( -0.605 -1.767 0.501) 1.934 5.396 ( -1.936 -8.256 -0.732) 8.512 5.480 ( -1.206 -4.871 0.539) 5.047 5.521 ( -1.762 -7.735 -2.186) 8.229 5.720 ( 4.159 -2.161 0.700) 4.739 5.745 ( 4.014 -3.201 -1.504) 5.350 5.911 ( -3.513 -2.213 2.674) 4.938 5.947 ( -4.109 -4.328 0.274) 5.974 6.415 ( -1.248 2.736 -0.679) 3.083 6.426 ( -1.390 2.801 -1.429) 3.438 6.491 ( -3.713 0.592 -1.178) 3.940 6.531 ( -3.787 -0.773 -4.176) 5.690 6.879 ( 4.099 4.264 1.011) 6.001 6.901 ( 3.984 3.426 -1.351) 5.426 7.029 ( 0.907 -1.415 3.233) 3.643 7.054 ( -0.649 -1.777 1.328) 2.312 ======================= Grid point 92 (39/42) ======================= q-point: (-0.50 0.42 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -1.473 4.380 0.770) 4.684 1.567 ( 1.473 4.380 0.770) 4.684 1.620 ( -1.082 5.518 -1.616) 5.851 1.620 ( 1.082 5.518 -1.616) 5.851 1.723 ( -1.759 1.799 3.759) 4.524 1.723 ( 1.759 1.799 3.759) 4.524 1.768 ( -2.205 0.799 1.759) 2.932 1.768 ( 2.205 0.799 1.759) 2.932 1.843 ( -1.922 -0.757 -2.028) 2.895 1.843 ( 1.922 -0.757 -2.028) 2.895 1.917 ( -1.264 0.786 -1.647) 2.220 1.917 ( 1.264 0.786 -1.647) 2.220 1.952 ( -1.540 4.720 2.036) 5.366 1.952 ( 1.540 4.720 2.036) 5.366 2.020 ( -1.675 1.071 -2.869) 3.490 2.020 ( 1.675 1.071 -2.869) 3.490 2.062 ( -1.066 5.110 1.827) 5.530 2.062 ( 1.066 5.110 1.827) 5.530 2.181 ( -0.662 -1.995 -2.297) 3.113 2.181 ( 0.662 -1.995 -2.297) 3.113 2.259 ( -3.178 0.652 -0.415) 3.271 2.259 ( 3.178 0.652 -0.415) 3.271 2.294 ( -3.185 5.499 -3.729) 7.368 2.294 ( 3.185 5.499 -3.729) 7.368 2.426 ( -2.693 5.311 1.353) 6.107 2.426 ( 2.693 5.311 1.353) 6.107 2.514 ( -0.938 2.367 0.839) 2.681 2.514 ( 0.938 2.367 0.839) 2.681 2.596 ( -0.536 7.132 2.921) 7.726 2.596 ( 0.536 7.132 2.921) 7.726 2.675 ( -0.376 -2.402 2.685) 3.623 2.675 ( 0.376 -2.402 2.685) 3.623 2.863 ( -1.111 -5.375 -1.179) 5.614 2.863 ( 1.111 -5.375 -1.179) 5.614 2.940 ( -0.271 -6.971 -0.721) 7.013 2.940 ( 0.271 -6.971 -0.721) 7.013 2.980 ( -3.552 -4.978 -0.631) 6.148 2.980 ( 3.552 -4.978 -0.631) 6.148 3.024 ( -1.936 -6.786 -2.734) 7.568 3.024 ( 1.936 -6.786 -2.734) 7.568 3.150 ( -2.909 0.888 1.447) 3.368 3.150 ( 2.909 0.888 1.447) 3.368 3.193 ( -3.589 -2.309 -0.687) 4.323 3.193 ( 3.589 -2.309 -0.687) 4.323 3.337 ( -1.794 -2.693 1.414) 3.531 3.337 ( 1.794 -2.693 1.414) 3.531 3.386 ( -1.062 4.522 0.655) 4.691 3.386 ( 1.062 4.522 0.655) 4.691 3.472 ( -3.534 5.433 1.621) 6.681 3.472 ( 3.534 5.433 1.621) 6.681 3.636 ( -2.357 8.000 -4.596) 9.522 3.636 ( 2.357 8.000 -4.596) 9.522 3.759 ( -0.521 -1.895 0.324) 1.991 3.759 ( 0.521 -1.895 0.324) 1.991 3.855 ( -0.860 -0.564 1.571) 1.878 3.855 ( 0.860 -0.564 1.571) 1.878 3.976 ( -0.668 2.037 -0.056) 2.144 3.976 ( 0.668 2.037 -0.056) 2.144 4.019 ( -0.720 -0.403 0.368) 0.903 4.019 ( 0.720 -0.403 0.368) 0.903 5.107 ( -0.225 -3.398 0.396) 3.428 5.107 ( 0.225 -3.398 0.396) 3.428 5.127 ( -0.227 -2.214 -0.366) 2.256 5.127 ( 0.227 -2.214 -0.366) 2.256 5.206 ( -0.834 -3.699 0.577) 3.836 5.206 ( 0.834 -3.699 0.577) 3.836 5.322 ( -1.285 -2.012 -0.017) 2.388 5.322 ( 1.285 -2.012 -0.017) 2.388 5.356 ( -1.509 -5.947 2.154) 6.502 5.356 ( 1.509 -5.947 2.154) 6.502 5.484 ( -1.482 -5.910 -2.420) 6.556 5.484 ( 1.482 -5.910 -2.420) 6.556 5.819 ( -5.492 -2.359 1.447) 6.150 5.819 ( 5.492 -2.359 1.447) 6.150 5.844 ( -5.844 -3.248 -0.566) 6.710 5.844 ( 5.844 -3.248 -0.566) 6.710 6.408 ( -0.980 2.582 0.137) 2.765 6.408 ( 0.980 2.582 0.137) 2.765 6.466 ( -1.916 -0.184 -2.990) 3.556 6.466 ( 1.916 -0.184 -2.990) 3.556 6.938 ( -0.906 3.651 -0.068) 3.763 6.938 ( 0.906 3.651 -0.068) 3.763 7.040 ( -0.511 -1.366 1.772) 2.295 7.040 ( 0.511 -1.366 1.772) 2.295 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 0.000 -3.065 -0.463) 3.100 1.622 ( 0.000 3.065 -0.463) 3.100 1.658 ( 0.000 -2.253 -0.783) 2.385 1.658 ( 0.000 2.253 -0.783) 2.385 1.780 ( 0.000 -2.337 0.693) 2.438 1.780 ( 0.000 2.337 0.693) 2.438 1.832 ( 0.000 -0.430 1.689) 1.743 1.832 ( 0.000 0.430 1.689) 1.743 1.914 ( 0.000 -0.983 -0.420) 1.069 1.914 ( 0.000 0.983 -0.420) 1.069 1.954 ( 0.000 -1.917 -0.927) 2.129 1.954 ( 0.000 1.917 -0.927) 2.129 1.995 ( 0.000 -4.066 1.069) 4.205 1.995 ( 0.000 4.066 1.069) 4.205 2.064 ( 0.000 -3.813 0.638) 3.866 2.064 ( 0.000 3.813 0.638) 3.866 2.119 ( 0.000 -5.663 -2.571) 6.219 2.119 ( 0.000 5.663 -2.571) 6.219 2.260 ( 0.000 -3.430 -1.255) 3.652 2.260 ( 0.000 3.430 -1.254) 3.652 2.299 ( 0.000 -2.806 -0.316) 2.823 2.299 ( 0.000 2.806 -0.316) 2.823 2.343 ( 0.000 -3.148 1.006) 3.305 2.343 ( 0.000 3.148 1.006) 3.305 2.439 ( 0.000 -5.325 4.715) 7.112 2.439 ( 0.000 5.325 4.715) 7.112 2.519 ( 0.000 -6.156 -2.065) 6.494 2.519 ( 0.000 6.156 -2.065) 6.494 2.553 ( 0.000 -0.667 -0.099) 0.675 2.553 ( 0.000 0.667 -0.099) 0.675 2.658 ( 0.000 -1.037 0.398) 1.111 2.658 ( 0.000 1.037 0.398) 1.111 2.712 ( 0.000 -2.222 0.633) 2.310 2.712 ( 0.000 2.222 0.633) 2.310 2.784 ( 0.000 -4.322 -2.576) 5.031 2.784 ( 0.000 4.322 -2.576) 5.031 2.859 ( 0.000 -0.193 -0.559) 0.591 2.859 ( 0.000 0.193 -0.559) 0.591 2.893 ( 0.000 -1.395 -0.146) 1.403 2.893 ( 0.000 1.395 -0.146) 1.403 3.162 ( 0.000 -0.018 0.304) 0.304 3.162 ( 0.000 0.018 0.304) 0.304 3.248 ( 0.000 -0.767 3.251) 3.341 3.248 ( 0.000 0.767 3.251) 3.341 3.370 ( 0.000 -0.163 -2.330) 2.336 3.370 ( 0.000 0.164 -2.330) 2.336 3.395 ( 0.000 -1.149 -0.417) 1.223 3.395 ( 0.000 1.149 -0.417) 1.223 3.608 ( 0.000 -10.509 2.510) 10.804 3.608 ( 0.000 10.509 2.510) 10.804 3.687 ( 0.000 -5.135 -0.025) 5.135 3.687 ( 0.000 5.135 -0.025) 5.135 3.773 ( 0.000 -3.377 -1.548) 3.715 3.773 ( 0.000 3.377 -1.548) 3.715 3.789 ( 0.000 -0.247 -1.723) 1.740 3.789 ( 0.000 0.247 -1.723) 1.740 4.004 ( 0.000 -1.800 0.530) 1.876 4.004 ( 0.000 1.800 0.530) 1.876 4.019 ( 0.000 -1.983 0.260) 1.999 4.019 ( 0.000 1.983 0.260) 1.999 5.051 ( 0.000 -0.227 1.099) 1.122 5.051 ( 0.000 0.227 1.099) 1.122 5.084 ( 0.000 -0.058 -0.338) 0.343 5.084 ( 0.000 0.058 -0.338) 0.343 5.210 ( 0.000 -3.017 0.283) 3.030 5.210 ( 0.000 3.017 0.283) 3.030 5.235 ( 0.000 -2.238 0.644) 2.329 5.235 ( 0.000 2.238 0.644) 2.329 5.347 ( 0.000 -0.433 -1.412) 1.477 5.347 ( 0.000 0.433 -1.412) 1.477 5.439 ( 0.000 -0.194 0.950) 0.970 5.439 ( 0.000 0.194 0.950) 0.970 5.667 ( 0.000 -0.623 -1.099) 1.264 5.667 ( 0.000 0.623 -1.099) 1.264 5.927 ( 0.000 -0.945 2.277) 2.465 5.927 ( 0.000 0.945 2.277) 2.465 6.481 ( 0.000 -1.140 -1.408) 1.812 6.481 ( 0.000 1.140 -1.408) 1.812 6.547 ( 0.000 -1.281 -3.139) 3.391 6.547 ( 0.000 1.281 -3.139) 3.391 6.883 ( 0.000 -0.355 1.576) 1.615 6.883 ( 0.000 0.355 1.576) 1.615 7.012 ( 0.000 -1.732 1.020) 2.010 7.012 ( 0.000 1.732 1.020) 2.010 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.25 -0.50 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 0.436 -2.266 1.022) 2.524 1.624 ( 0.436 2.266 1.022) 2.524 1.672 ( -0.189 -2.582 0.283) 2.604 1.672 ( -0.189 2.582 0.283) 2.604 1.748 ( -0.911 -3.826 -0.687) 3.993 1.748 ( -0.911 3.826 -0.687) 3.993 1.812 ( -2.590 -1.258 0.370) 2.903 1.812 ( -2.590 1.258 0.370) 2.903 1.880 ( -4.275 -2.120 0.434) 4.791 1.880 ( -4.275 2.120 0.434) 4.791 1.930 ( -2.395 -2.747 -3.229) 4.869 1.930 ( -2.395 2.747 -3.229) 4.869 1.991 ( 1.386 -0.788 -0.218) 1.609 1.991 ( 1.386 0.788 -0.218) 1.609 2.047 ( -0.967 -3.529 -0.996) 3.792 2.047 ( -0.967 3.529 -0.996) 3.792 2.083 ( -0.053 -2.239 0.071) 2.241 2.083 ( -0.053 2.239 0.071) 2.241 2.201 ( -4.479 -1.764 0.528) 4.842 2.201 ( -4.479 1.764 0.528) 4.842 2.306 ( -0.331 -8.827 2.914) 9.302 2.306 ( -0.331 8.827 2.914) 9.302 2.360 ( 0.391 -7.228 0.407) 7.250 2.360 ( 0.391 7.228 0.407) 7.250 2.444 ( 1.754 -6.936 2.580) 7.605 2.444 ( 1.754 6.936 2.580) 7.605 2.564 ( -0.113 -6.920 -2.769) 7.454 2.564 ( -0.113 6.920 -2.769) 7.454 2.664 ( 7.953 -0.601 -0.433) 7.988 2.664 ( 7.953 0.601 -0.433) 7.988 2.681 ( 3.287 -1.638 1.141) 3.845 2.681 ( 3.287 1.638 1.141) 3.845 2.744 ( 2.847 -1.309 -0.213) 3.140 2.744 ( 2.847 1.309 -0.213) 3.140 2.808 ( 2.859 -4.084 -2.233) 5.463 2.808 ( 2.859 4.084 -2.233) 5.463 2.853 ( -0.477 -1.656 -0.195) 1.734 2.853 ( -0.477 1.656 -0.195) 1.734 2.896 ( 0.743 -1.339 -0.202) 1.545 2.896 ( 0.743 1.339 -0.202) 1.545 3.139 ( -1.975 -0.532 0.565) 2.122 3.139 ( -1.975 0.532 0.565) 2.122 3.216 ( -3.339 -1.362 2.660) 4.481 3.216 ( -3.339 1.362 2.660) 4.481 3.373 ( 0.262 -1.748 -1.730) 2.473 3.373 ( 0.262 1.748 -1.730) 2.473 3.391 ( -0.418 -1.266 -0.493) 1.421 3.391 ( -0.418 1.266 -0.493) 1.421 3.609 ( 0.423 -9.492 2.150) 9.742 3.609 ( 0.423 9.492 2.150) 9.742 3.668 ( -1.790 -5.202 0.364) 5.514 3.668 ( -1.790 5.202 0.364) 5.514 3.781 ( 0.704 -4.007 -1.640) 4.386 3.781 ( 0.704 4.007 -1.640) 4.386 3.794 ( 0.300 -0.927 -1.808) 2.054 3.794 ( 0.300 0.927 -1.808) 2.054 4.005 ( 0.094 -1.324 0.482) 1.412 4.005 ( 0.094 1.324 0.482) 1.412 4.016 ( -0.287 -1.465 0.302) 1.523 4.016 ( -0.287 1.465 0.302) 1.523 5.064 ( 1.191 -0.685 0.843) 1.612 5.064 ( 1.191 0.685 0.843) 1.612 5.089 ( 0.303 -0.290 -0.160) 0.449 5.089 ( 0.303 0.290 -0.160) 0.449 5.207 ( -0.218 -2.443 0.563) 2.516 5.207 ( -0.218 2.443 0.563) 2.516 5.226 ( -0.858 -2.072 0.878) 2.408 5.226 ( -0.858 2.072 0.878) 2.408 5.358 ( 1.113 -0.464 -1.415) 1.859 5.358 ( 1.113 0.464 -1.415) 1.859 5.422 ( -1.574 -0.754 0.170) 1.753 5.422 ( -1.574 0.754 0.170) 1.753 5.707 ( 3.964 -0.681 -0.528) 4.056 5.707 ( 3.964 0.681 -0.528) 4.056 5.895 ( -3.464 -0.848 1.706) 3.953 5.895 ( -3.464 0.848 1.706) 3.953 6.454 ( -1.782 -0.694 -1.473) 2.414 6.454 ( -1.782 0.694 -1.473) 2.414 6.504 ( -3.485 -1.413 -1.805) 4.172 6.504 ( -3.485 1.413 -1.805) 4.172 6.934 ( 4.064 -0.753 0.899) 4.230 6.934 ( 4.064 0.753 0.899) 4.230 7.017 ( 0.109 -1.053 0.829) 1.345 7.017 ( 0.109 1.053 0.829) 1.345 ======================= Grid point 99 (42/42) ======================= q-point: (-0.50 -0.50 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( -1.323 -3.117 2.192) 4.034 1.642 ( 1.002 -3.087 2.192) 3.916 1.642 ( -1.002 3.087 2.192) 3.916 1.642 ( 1.323 3.117 2.192) 4.034 1.763 ( -1.355 -3.752 -1.020) 4.118 1.763 ( 1.191 -3.738 -1.020) 4.054 1.763 ( -1.191 3.738 -1.020) 4.054 1.763 ( 1.355 3.752 -1.020) 4.118 1.863 ( -2.281 -4.405 -3.004) 5.799 1.863 ( 2.174 -4.391 -3.004) 5.747 1.863 ( -2.174 4.391 -3.004) 5.747 1.863 ( 2.281 4.405 -3.004) 5.799 2.037 ( -1.138 -2.259 -0.074) 2.530 2.037 ( 0.566 -2.204 -0.074) 2.277 2.037 ( -0.566 2.204 -0.074) 2.277 2.037 ( 1.138 2.259 -0.074) 2.530 2.113 ( -3.423 -1.967 -0.073) 3.948 2.113 ( -0.287 -0.980 -0.073) 1.023 2.113 ( 0.287 0.980 -0.073) 1.023 2.113 ( 3.423 1.967 -0.073) 3.948 2.329 ( -2.194 -9.002 4.146) 10.151 2.329 ( 2.191 -9.002 4.146) 10.150 2.329 ( -2.191 9.002 4.146) 10.150 2.329 ( 2.194 9.002 4.146) 10.151 2.510 ( -3.999 -6.805 -1.403) 8.017 2.510 ( 3.828 -6.781 -1.403) 7.912 2.510 ( -3.828 6.781 -1.403) 7.912 2.510 ( 3.999 6.805 -1.403) 8.017 2.725 ( -0.421 -7.553 -0.636) 7.591 2.725 ( 0.391 -7.552 -0.636) 7.589 2.725 ( -0.391 7.552 -0.636) 7.589 2.725 ( 0.421 7.553 -0.636) 7.591 2.816 ( -1.851 -6.098 0.114) 6.374 2.816 ( 0.467 -6.032 0.114) 6.051 2.816 ( -0.467 6.032 0.114) 6.051 2.816 ( 1.851 6.098 0.114) 6.374 2.893 ( -2.625 -5.132 -1.290) 5.907 2.893 ( 0.904 -4.982 -1.290) 5.225 2.893 ( -0.904 4.982 -1.290) 5.225 2.893 ( 2.625 5.132 -1.290) 5.907 3.138 ( -3.001 -1.562 1.757) 3.812 3.138 ( -1.136 -0.714 1.757) 2.211 3.138 ( 1.136 0.714 1.757) 2.211 3.138 ( 3.001 1.562 1.757) 3.812 3.381 ( -0.278 -3.581 -0.835) 3.688 3.381 ( 0.205 -3.580 -0.835) 3.682 3.381 ( -0.205 3.580 -0.835) 3.682 3.381 ( 0.278 3.581 -0.835) 3.688 3.631 ( -1.584 -7.914 1.228) 8.164 3.631 ( 1.493 -7.910 1.228) 8.143 3.631 ( -1.493 7.910 1.228) 8.143 3.631 ( 1.584 7.914 1.228) 8.164 3.793 ( -0.237 -5.321 -1.797) 5.622 3.793 ( 0.212 -5.321 -1.797) 5.620 3.793 ( -0.212 5.321 -1.797) 5.620 3.793 ( 0.237 5.321 -1.797) 5.622 4.009 ( -0.240 -1.009 0.385) 1.106 4.009 ( 0.166 -1.005 0.385) 1.089 4.009 ( -0.166 1.005 0.385) 1.089 4.009 ( 0.240 1.009 0.385) 1.106 5.086 ( -0.638 -1.077 0.261) 1.279 5.086 ( 0.371 -1.046 0.261) 1.140 5.086 ( -0.371 1.046 0.261) 1.140 5.086 ( 0.638 1.077 0.261) 1.279 5.209 ( -0.337 -3.719 1.014) 3.869 5.209 ( 0.252 -3.717 1.014) 3.861 5.209 ( -0.252 3.717 1.014) 3.861 5.209 ( 0.337 3.719 1.014) 3.869 5.388 ( -0.537 -3.710 -0.957) 3.869 5.388 ( -0.322 -3.704 -0.957) 3.839 5.388 ( 0.322 3.704 -0.957) 3.839 5.388 ( 0.537 3.710 -0.957) 3.869 5.803 ( -5.477 -0.750 0.508) 5.552 5.803 ( -5.356 0.484 0.508) 5.402 5.803 ( 5.356 -0.484 0.508) 5.402 5.803 ( 5.477 0.750 0.508) 5.552 6.449 ( -1.465 -1.462 -1.151) 2.368 6.449 ( 0.588 -1.299 -1.151) 1.832 6.449 ( -0.588 1.299 -1.151) 1.832 6.449 ( 1.465 1.462 -1.151) 2.368 6.999 ( -1.126 -2.411 0.606) 2.730 6.999 ( -0.609 -2.364 0.606) 2.516 6.999 ( 0.609 2.364 0.606) 2.516 6.999 ( 1.126 2.411 0.606) 2.730 =================== 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 3/12096 10.0 233.154 350.123 239.509 0.000 0.000 -0.000 3/12096 20.0 34.452 84.172 47.600 0.000 0.000 -0.000 3/12096 30.0 13.640 36.077 18.219 0.000 0.000 -0.000 3/12096 40.0 8.191 22.049 10.345 0.000 0.000 -0.000 3/12096 50.0 5.856 15.837 7.081 0.000 0.000 -0.000 3/12096 60.0 4.571 12.386 5.355 0.000 0.000 -0.000 3/12096 70.0 3.759 10.204 4.303 0.000 0.000 -0.000 3/12096 80.0 3.200 8.701 3.601 0.000 0.000 -0.000 3/12096 90.0 2.792 7.602 3.100 0.000 0.000 -0.000 3/12096 100.0 2.480 6.761 2.726 0.000 0.000 -0.000 3/12096 110.0 2.233 6.096 2.435 0.000 0.000 -0.000 3/12096 120.0 2.032 5.555 2.202 0.000 0.000 -0.000 3/12096 130.0 1.866 5.106 2.011 0.000 0.000 -0.000 3/12096 140.0 1.726 4.727 1.852 0.000 0.000 -0.000 3/12096 150.0 1.606 4.401 1.718 0.000 0.000 -0.000 3/12096 160.0 1.502 4.119 1.602 0.000 0.000 -0.000 3/12096 170.0 1.411 3.872 1.501 0.000 0.000 -0.000 3/12096 180.0 1.330 3.653 1.412 0.000 0.000 -0.000 3/12096 190.0 1.259 3.458 1.334 0.000 0.000 -0.000 3/12096 200.0 1.195 3.283 1.264 0.000 0.000 -0.000 3/12096 210.0 1.137 3.126 1.201 0.000 0.000 -0.000 3/12096 220.0 1.085 2.983 1.144 0.000 0.000 -0.000 3/12096 230.0 1.037 2.852 1.093 0.000 0.000 -0.000 3/12096 240.0 0.993 2.733 1.046 0.000 0.000 -0.000 3/12096 250.0 0.953 2.623 1.003 0.000 0.000 -0.000 3/12096 260.0 0.916 2.522 0.963 0.000 0.000 -0.000 3/12096 270.0 0.882 2.429 0.927 0.000 0.000 -0.000 3/12096 280.0 0.850 2.342 0.893 0.000 0.000 -0.000 3/12096 290.0 0.821 2.261 0.861 0.000 0.000 -0.000 3/12096 300.0 0.794 2.186 0.832 0.000 0.000 -0.000 3/12096 310.0 0.768 2.116 0.805 0.000 0.000 -0.000 3/12096 320.0 0.744 2.050 0.779 0.000 0.000 -0.000 3/12096 330.0 0.721 1.988 0.755 0.000 0.000 -0.000 3/12096 340.0 0.700 1.929 0.733 0.000 0.000 -0.000 3/12096 350.0 0.680 1.874 0.712 0.000 0.000 -0.000 3/12096 360.0 0.661 1.822 0.692 0.000 0.000 -0.000 3/12096 370.0 0.643 1.773 0.673 0.000 0.000 -0.000 3/12096 380.0 0.626 1.727 0.655 0.000 0.000 -0.000 3/12096 390.0 0.610 1.683 0.638 0.000 0.000 -0.000 3/12096 400.0 0.595 1.641 0.622 0.000 0.000 -0.000 3/12096 410.0 0.581 1.601 0.607 0.000 0.000 -0.000 3/12096 420.0 0.567 1.563 0.592 0.000 0.000 -0.000 3/12096 430.0 0.554 1.527 0.578 0.000 0.000 -0.000 3/12096 440.0 0.541 1.492 0.565 0.000 0.000 -0.000 3/12096 450.0 0.529 1.459 0.552 0.000 0.000 -0.000 3/12096 460.0 0.518 1.427 0.540 0.000 0.000 -0.000 3/12096 470.0 0.507 1.397 0.529 0.000 0.000 -0.000 3/12096 480.0 0.496 1.368 0.518 0.000 0.000 -0.000 3/12096 490.0 0.486 1.340 0.507 0.000 0.000 -0.000 3/12096 500.0 0.476 1.314 0.497 0.000 0.000 -0.000 3/12096 510.0 0.467 1.288 0.487 0.000 0.000 -0.000 3/12096 520.0 0.458 1.263 0.478 0.000 0.000 -0.000 3/12096 530.0 0.449 1.240 0.469 0.000 0.000 -0.000 3/12096 540.0 0.441 1.217 0.460 0.000 0.000 -0.000 3/12096 550.0 0.433 1.195 0.452 0.000 0.000 -0.000 3/12096 560.0 0.425 1.173 0.443 0.000 0.000 -0.000 3/12096 570.0 0.418 1.153 0.436 0.000 0.000 -0.000 3/12096 580.0 0.411 1.133 0.428 0.000 0.000 -0.000 3/12096 590.0 0.404 1.114 0.421 0.000 0.000 -0.000 3/12096 600.0 0.397 1.095 0.414 0.000 0.000 -0.000 3/12096 610.0 0.391 1.078 0.407 0.000 0.000 -0.000 3/12096 620.0 0.384 1.060 0.400 0.000 0.000 -0.000 3/12096 630.0 0.378 1.043 0.394 0.000 0.000 -0.000 3/12096 640.0 0.372 1.027 0.388 0.000 0.000 -0.000 3/12096 650.0 0.367 1.012 0.382 0.000 0.000 -0.000 3/12096 660.0 0.361 0.996 0.376 0.000 0.000 -0.000 3/12096 670.0 0.356 0.981 0.371 0.000 0.000 -0.000 3/12096 680.0 0.350 0.967 0.365 0.000 0.000 -0.000 3/12096 690.0 0.345 0.953 0.360 0.000 0.000 -0.000 3/12096 700.0 0.340 0.940 0.355 0.000 0.000 -0.000 3/12096 710.0 0.336 0.926 0.350 0.000 0.000 -0.000 3/12096 720.0 0.331 0.914 0.345 0.000 0.000 -0.000 3/12096 730.0 0.326 0.901 0.340 0.000 0.000 -0.000 3/12096 740.0 0.322 0.889 0.335 0.000 0.000 -0.000 3/12096 750.0 0.318 0.877 0.331 0.000 0.000 -0.000 3/12096 760.0 0.314 0.866 0.327 0.000 0.000 -0.000 3/12096 770.0 0.310 0.854 0.322 0.000 0.000 -0.000 3/12096 780.0 0.306 0.843 0.318 0.000 0.000 -0.000 3/12096 790.0 0.302 0.833 0.314 0.000 0.000 -0.000 3/12096 800.0 0.298 0.822 0.310 0.000 0.000 -0.000 3/12096 810.0 0.294 0.812 0.306 0.000 0.000 -0.000 3/12096 820.0 0.291 0.802 0.303 0.000 0.000 -0.000 3/12096 830.0 0.287 0.793 0.299 0.000 0.000 -0.000 3/12096 840.0 0.284 0.783 0.296 0.000 0.000 -0.000 3/12096 850.0 0.281 0.774 0.292 0.000 0.000 -0.000 3/12096 860.0 0.277 0.765 0.289 0.000 0.000 -0.000 3/12096 870.0 0.274 0.757 0.285 0.000 0.000 -0.000 3/12096 880.0 0.271 0.748 0.282 0.000 0.000 -0.000 3/12096 890.0 0.268 0.740 0.279 0.000 0.000 -0.000 3/12096 900.0 0.265 0.731 0.276 0.000 0.000 -0.000 3/12096 910.0 0.262 0.723 0.273 0.000 0.000 -0.000 3/12096 920.0 0.259 0.716 0.270 0.000 0.000 -0.000 3/12096 930.0 0.256 0.708 0.267 0.000 0.000 -0.000 3/12096 940.0 0.254 0.700 0.264 0.000 0.000 -0.000 3/12096 950.0 0.251 0.693 0.261 0.000 0.000 -0.000 3/12096 960.0 0.248 0.686 0.259 0.000 0.000 -0.000 3/12096 970.0 0.246 0.679 0.256 0.000 0.000 -0.000 3/12096 980.0 0.243 0.672 0.253 0.000 0.000 -0.000 3/12096 990.0 0.241 0.665 0.251 0.000 0.000 -0.000 3/12096 1000.0 0.239 0.658 0.248 0.000 0.000 -0.000 3/12096 Thermal conductivity related properties were written into "kappa-m4123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:49:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|