----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:08:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.838396304562081 0.000000000000000 0.000000000000000 b 0.000000000000000 7.150640590000000 0.000000000000000 c -0.750411616395489 0.000000000000000 11.494124884185032 Atomic positions (fractional): *1 O 0.30852975279185 0.06672657831450 0.19629799660246 15.999 *2 O 0.10817918829257 0.03664424423528 0.89471007271318 15.999 3 O 0.89182081170743 0.53664424423529 0.60528992728682 15.999 *4 O 0.26045852258063 0.63376532894880 0.03834137166319 15.999 5 O 0.73954147741937 0.13376532894880 0.46165862833681 15.999 6 O 0.73954147741937 0.36623467105120 0.96165862833681 15.999 7 O 0.26045852258063 0.86623467105120 0.53834137166319 15.999 8 O 0.30852975279185 0.43327342168550 0.69629799660246 15.999 9 O 0.89182081170743 0.96335575576471 0.10528992728682 15.999 10 O 0.69147024720815 0.93327342168550 0.80370200339754 15.999 11 O 0.69147024720815 0.56672657831450 0.30370200339754 15.999 12 O 0.10817918829257 0.46335575576471 0.39471007271318 15.999 *13 Rb 0.05862672251944 0.13167589647007 0.65552369352397 85.468 14 Rb 0.05862672251944 0.36832410352993 0.15552369352397 85.468 *15 Rb 0.64157567852931 0.81811085206006 0.57520548337427 85.468 *16 Rb 0.36841006730618 0.70084279645463 0.30958511001806 85.468 17 Rb 0.63158993269382 0.20084279645463 0.19041488998194 85.468 18 Rb 0.63158993269382 0.29915720354537 0.69041488998194 85.468 19 Rb 0.36841006730618 0.79915720354537 0.80958511001806 85.468 20 Rb 0.64157567852931 0.68188914793994 0.07520548337427 85.468 21 Rb 0.35842432147069 0.18188914793994 0.42479451662573 85.468 22 Rb 0.35842432147069 0.31811085206006 0.92479451662573 85.468 23 Rb 0.94137327748056 0.63167589647007 0.84447630647603 85.468 24 Rb 0.94137327748056 0.86832410352993 0.34447630647603 85.468 *25 Tl 0.16541578917432 0.59397039193727 0.56971318964156 204.383 26 Tl 0.83458421082568 0.40602960806273 0.43028681035844 204.383 27 Tl 0.16541578917432 0.90602960806273 0.06971318964156 204.383 28 Tl 0.83458421082568 0.09397039193727 0.93028681035844 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.838396304562081 0.000000000000000 0.000000000000000 b 0.000000000000000 7.150640590000000 0.000000000000000 c -0.750411616395489 0.000000000000000 11.494124884185032 Atomic positions (fractional): *1 O 0.30852975279185 0.06672657831450 0.19629799660246 15.999 > 1 *2 O 0.10817918829257 0.03664424423528 0.89471007271318 15.999 > 2 3 O 0.89182081170743 0.53664424423529 0.60528992728682 15.999 > 3 *4 O 0.26045852258063 0.63376532894880 0.03834137166319 15.999 > 4 5 O 0.73954147741937 0.13376532894880 0.46165862833681 15.999 > 5 6 O 0.73954147741937 0.36623467105120 0.96165862833681 15.999 > 6 7 O 0.26045852258063 0.86623467105120 0.53834137166319 15.999 > 7 8 O 0.30852975279185 0.43327342168550 0.69629799660246 15.999 > 8 9 O 0.89182081170743 0.96335575576471 0.10528992728682 15.999 > 9 10 O 0.69147024720815 0.93327342168550 0.80370200339754 15.999 > 10 11 O 0.69147024720815 0.56672657831450 0.30370200339754 15.999 > 11 12 O 0.10817918829257 0.46335575576471 0.39471007271318 15.999 > 12 *13 Rb 0.05862672251944 0.13167589647007 0.65552369352397 85.468 > 13 14 Rb 0.05862672251944 0.36832410352993 0.15552369352397 85.468 > 14 *15 Rb 0.64157567852931 0.81811085206006 0.57520548337427 85.468 > 15 *16 Rb 0.36841006730618 0.70084279645463 0.30958511001806 85.468 > 16 17 Rb 0.63158993269382 0.20084279645463 0.19041488998194 85.468 > 17 18 Rb 0.63158993269382 0.29915720354537 0.69041488998194 85.468 > 18 19 Rb 0.36841006730618 0.79915720354537 0.80958511001806 85.468 > 19 20 Rb 0.64157567852931 0.68188914793994 0.07520548337427 85.468 > 20 21 Rb 0.35842432147069 0.18188914793994 0.42479451662573 85.468 > 21 22 Rb 0.35842432147069 0.31811085206006 0.92479451662573 85.468 > 22 23 Rb 0.94137327748056 0.63167589647007 0.84447630647603 85.468 > 23 24 Rb 0.94137327748056 0.86832410352993 0.34447630647603 85.468 > 24 *25 Tl 0.16541578917432 0.59397039193727 0.56971318964156 204.383 > 25 26 Tl 0.83458421082568 0.40602960806273 0.43028681035844 204.383 > 26 27 Tl 0.16541578917432 0.90602960806273 0.06971318964156 204.383 > 27 28 Tl 0.83458421082568 0.09397039193727 0.93028681035844 204.383 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.676792609124162 0.000000000000000 0.000000000000000 b 0.000000000000000 14.301281180000000 0.000000000000000 c -0.750411616395489 0.000000000000000 11.494124884185032 Atomic positions (fractional): *1 O 0.15426487639592 0.03336328915725 0.19629799660246 15.999 > 1 2 O 0.65426487639592 0.03336328915725 0.19629799660246 15.999 > 1 3 O 0.15426487639592 0.53336328915725 0.19629799660246 15.999 > 1 4 O 0.65426487639592 0.53336328915725 0.19629799660246 15.999 > 1 *5 O 0.05408959414628 0.01832212211764 0.89471007271318 15.999 > 2 6 O 0.55408959414628 0.01832212211764 0.89471007271318 15.999 > 2 7 O 0.05408959414628 0.51832212211764 0.89471007271318 15.999 > 2 8 O 0.55408959414628 0.51832212211764 0.89471007271318 15.999 > 2 9 O 0.44591040585372 0.26832212211764 0.60528992728682 15.999 > 3 10 O 0.94591040585372 0.26832212211764 0.60528992728682 15.999 > 3 11 O 0.44591040585372 0.76832212211764 0.60528992728682 15.999 > 3 12 O 0.94591040585372 0.76832212211764 0.60528992728682 15.999 > 3 *13 O 0.13022926129032 0.31688266447440 0.03834137166319 15.999 > 4 14 O 0.63022926129031 0.31688266447440 0.03834137166319 15.999 > 4 15 O 0.13022926129032 0.81688266447440 0.03834137166319 15.999 > 4 16 O 0.63022926129031 0.81688266447440 0.03834137166319 15.999 > 4 17 O 0.36977073870969 0.06688266447440 0.46165862833681 15.999 > 5 18 O 0.86977073870969 0.06688266447440 0.46165862833681 15.999 > 5 19 O 0.36977073870969 0.56688266447440 0.46165862833681 15.999 > 5 20 O 0.86977073870969 0.56688266447440 0.46165862833681 15.999 > 5 21 O 0.36977073870969 0.18311733552560 0.96165862833681 15.999 > 6 22 O 0.86977073870969 0.18311733552560 0.96165862833681 15.999 > 6 23 O 0.36977073870969 0.68311733552560 0.96165862833681 15.999 > 6 24 O 0.86977073870969 0.68311733552560 0.96165862833681 15.999 > 6 25 O 0.13022926129032 0.43311733552560 0.53834137166319 15.999 > 7 26 O 0.63022926129031 0.43311733552560 0.53834137166319 15.999 > 7 27 O 0.13022926129032 0.93311733552560 0.53834137166319 15.999 > 7 28 O 0.63022926129031 0.93311733552560 0.53834137166319 15.999 > 7 29 O 0.15426487639592 0.21663671084275 0.69629799660246 15.999 > 8 30 O 0.65426487639592 0.21663671084275 0.69629799660246 15.999 > 8 31 O 0.15426487639592 0.71663671084275 0.69629799660246 15.999 > 8 32 O 0.65426487639592 0.71663671084275 0.69629799660246 15.999 > 8 33 O 0.44591040585372 0.48167787788236 0.10528992728682 15.999 > 9 34 O 0.94591040585372 0.48167787788236 0.10528992728682 15.999 > 9 35 O 0.44591040585372 0.98167787788236 0.10528992728682 15.999 > 9 36 O 0.94591040585372 0.98167787788236 0.10528992728682 15.999 > 9 37 O 0.34573512360408 0.46663671084275 0.80370200339754 15.999 > 10 38 O 0.84573512360408 0.46663671084275 0.80370200339754 15.999 > 10 39 O 0.34573512360408 0.96663671084275 0.80370200339754 15.999 > 10 40 O 0.84573512360408 0.96663671084275 0.80370200339754 15.999 > 10 41 O 0.34573512360408 0.28336328915725 0.30370200339754 15.999 > 11 42 O 0.84573512360408 0.28336328915725 0.30370200339754 15.999 > 11 43 O 0.34573512360408 0.78336328915725 0.30370200339754 15.999 > 11 44 O 0.84573512360408 0.78336328915725 0.30370200339754 15.999 > 11 45 O 0.05408959414628 0.23167787788236 0.39471007271318 15.999 > 12 46 O 0.55408959414628 0.23167787788236 0.39471007271318 15.999 > 12 47 O 0.05408959414628 0.73167787788236 0.39471007271318 15.999 > 12 48 O 0.55408959414628 0.73167787788236 0.39471007271318 15.999 > 12 *49 Rb 0.02931336125972 0.06583794823503 0.65552369352397 85.468 > 13 50 Rb 0.52931336125972 0.06583794823503 0.65552369352397 85.468 > 13 51 Rb 0.02931336125972 0.56583794823503 0.65552369352397 85.468 > 13 52 Rb 0.52931336125972 0.56583794823503 0.65552369352397 85.468 > 13 53 Rb 0.02931336125972 0.18416205176497 0.15552369352397 85.468 > 14 54 Rb 0.52931336125972 0.18416205176497 0.15552369352397 85.468 > 14 55 Rb 0.02931336125972 0.68416205176497 0.15552369352397 85.468 > 14 56 Rb 0.52931336125972 0.68416205176497 0.15552369352397 85.468 > 14 *57 Rb 0.32078783926466 0.40905542603003 0.57520548337427 85.468 > 15 58 Rb 0.82078783926466 0.40905542603003 0.57520548337427 85.468 > 15 59 Rb 0.32078783926466 0.90905542603003 0.57520548337427 85.468 > 15 60 Rb 0.82078783926466 0.90905542603003 0.57520548337427 85.468 > 15 *61 Rb 0.18420503365309 0.35042139822732 0.30958511001806 85.468 > 16 62 Rb 0.68420503365309 0.35042139822732 0.30958511001806 85.468 > 16 63 Rb 0.18420503365309 0.85042139822732 0.30958511001806 85.468 > 16 64 Rb 0.68420503365309 0.85042139822732 0.30958511001806 85.468 > 16 65 Rb 0.31579496634691 0.10042139822732 0.19041488998194 85.468 > 17 66 Rb 0.81579496634691 0.10042139822732 0.19041488998194 85.468 > 17 67 Rb 0.31579496634691 0.60042139822732 0.19041488998194 85.468 > 17 68 Rb 0.81579496634691 0.60042139822732 0.19041488998194 85.468 > 17 69 Rb 0.31579496634691 0.14957860177268 0.69041488998194 85.468 > 18 70 Rb 0.81579496634691 0.14957860177268 0.69041488998194 85.468 > 18 71 Rb 0.31579496634691 0.64957860177268 0.69041488998194 85.468 > 18 72 Rb 0.81579496634691 0.64957860177268 0.69041488998194 85.468 > 18 73 Rb 0.18420503365309 0.39957860177268 0.80958511001806 85.468 > 19 74 Rb 0.68420503365309 0.39957860177268 0.80958511001806 85.468 > 19 75 Rb 0.18420503365309 0.89957860177268 0.80958511001806 85.468 > 19 76 Rb 0.68420503365309 0.89957860177268 0.80958511001806 85.468 > 19 77 Rb 0.32078783926466 0.34094457396997 0.07520548337427 85.468 > 20 78 Rb 0.82078783926466 0.34094457396997 0.07520548337427 85.468 > 20 79 Rb 0.32078783926466 0.84094457396997 0.07520548337427 85.468 > 20 80 Rb 0.82078783926466 0.84094457396997 0.07520548337427 85.468 > 20 81 Rb 0.17921216073534 0.09094457396997 0.42479451662573 85.468 > 21 82 Rb 0.67921216073534 0.09094457396997 0.42479451662573 85.468 > 21 83 Rb 0.17921216073534 0.59094457396997 0.42479451662573 85.468 > 21 84 Rb 0.67921216073534 0.59094457396997 0.42479451662573 85.468 > 21 85 Rb 0.17921216073534 0.15905542603003 0.92479451662573 85.468 > 22 86 Rb 0.67921216073534 0.15905542603003 0.92479451662573 85.468 > 22 87 Rb 0.17921216073534 0.65905542603003 0.92479451662573 85.468 > 22 88 Rb 0.67921216073534 0.65905542603003 0.92479451662573 85.468 > 22 89 Rb 0.47068663874028 0.31583794823503 0.84447630647603 85.468 > 23 90 Rb 0.97068663874028 0.31583794823503 0.84447630647603 85.468 > 23 91 Rb 0.47068663874028 0.81583794823503 0.84447630647603 85.468 > 23 92 Rb 0.97068663874028 0.81583794823503 0.84447630647603 85.468 > 23 93 Rb 0.47068663874028 0.43416205176497 0.34447630647603 85.468 > 24 94 Rb 0.97068663874028 0.43416205176497 0.34447630647603 85.468 > 24 95 Rb 0.47068663874028 0.93416205176497 0.34447630647603 85.468 > 24 96 Rb 0.97068663874028 0.93416205176497 0.34447630647603 85.468 > 24 *97 Tl 0.08270789458716 0.29698519596864 0.56971318964156 204.383 > 25 98 Tl 0.58270789458716 0.29698519596864 0.56971318964156 204.383 > 25 99 Tl 0.08270789458716 0.79698519596864 0.56971318964156 204.383 > 25 100 Tl 0.58270789458716 0.79698519596864 0.56971318964156 204.383 > 25 101 Tl 0.41729210541284 0.20301480403136 0.43028681035844 204.383 > 26 102 Tl 0.91729210541284 0.20301480403136 0.43028681035844 204.383 > 26 103 Tl 0.41729210541284 0.70301480403136 0.43028681035844 204.383 > 26 104 Tl 0.91729210541284 0.70301480403136 0.43028681035844 204.383 > 26 105 Tl 0.08270789458716 0.45301480403136 0.06971318964156 204.383 > 27 106 Tl 0.58270789458716 0.45301480403136 0.06971318964156 204.383 > 27 107 Tl 0.08270789458716 0.95301480403136 0.06971318964156 204.383 > 27 108 Tl 0.58270789458716 0.95301480403136 0.06971318964156 204.383 > 27 109 Tl 0.41729210541284 0.04698519596864 0.93028681035844 204.383 > 28 110 Tl 0.91729210541284 0.04698519596864 0.93028681035844 204.383 > 28 111 Tl 0.41729210541284 0.54698519596864 0.93028681035844 204.383 > 28 112 Tl 0.91729210541284 0.54698519596864 0.93028681035844 204.383 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5276236 0.0000000 0.1920740 0.0000000 3.6306286 0.0000000 0.1920719 0.0000000 3.5413419 -------------------------- Born effective charges -------------------------- 1 O -1.9805189 -0.2757403 -0.5574711 -0.1847100 -1.9248805 -0.2256351 -0.5089584 -0.3283156 -2.1021820 2 O -2.1424198 0.2508963 -0.0688107 0.0744722 -1.6367801 0.3277393 -0.0378509 0.2508685 -2.0711690 3 O -2.1424198 -0.2508963 -0.0688107 -0.0744722 -1.6367801 -0.3277393 -0.0378509 -0.2508685 -2.0711690 4 O -1.7322457 0.3846840 0.0285894 0.4037252 -2.5158251 -0.1537308 -0.0658176 -0.0744277 -1.6417559 5 O -1.7322457 -0.3846840 0.0285894 -0.4037252 -2.5158251 0.1537308 -0.0658176 0.0744277 -1.6417559 6 O -1.7322457 0.3846840 0.0285894 0.4037252 -2.5158251 -0.1537308 -0.0658176 -0.0744277 -1.6417559 7 O -1.7322457 -0.3846840 0.0285894 -0.4037252 -2.5158251 0.1537308 -0.0658176 0.0744277 -1.6417559 8 O -1.9805189 0.2757403 -0.5574711 0.1847100 -1.9248805 0.2256351 -0.5089584 0.3283156 -2.1021820 9 O -2.1424198 0.2508963 -0.0688107 0.0744722 -1.6367801 0.3277393 -0.0378509 0.2508685 -2.0711690 10 O -1.9805189 -0.2757403 -0.5574711 -0.1847100 -1.9248805 -0.2256351 -0.5089584 -0.3283156 -2.1021820 11 O -1.9805189 0.2757403 -0.5574711 0.1847100 -1.9248805 0.2256351 -0.5089584 0.3283156 -2.1021820 12 O -2.1424198 -0.2508963 -0.0688107 -0.0744722 -1.6367801 -0.3277393 -0.0378509 -0.2508685 -2.0711690 13 Rb 0.9241865 0.0067735 -0.0206871 -0.0841776 1.2950901 -0.0084225 -0.0228794 -0.1041757 1.2334262 14 Rb 0.9241865 -0.0067735 -0.0206871 0.0841776 1.2950901 0.0084225 -0.0228794 0.1041757 1.2334262 15 Rb 1.2673498 -0.0672425 0.0349820 0.0218575 1.2294088 0.0210966 -0.0416188 0.0378992 1.2116694 16 Rb 1.3396448 -0.0650845 -0.1066752 -0.0815454 1.0582441 -0.1001785 0.0036424 -0.1457856 1.1933742 17 Rb 1.3396448 0.0650845 -0.1066752 0.0815454 1.0582441 0.1001785 0.0036424 0.1457856 1.1933742 18 Rb 1.3396448 -0.0650845 -0.1066752 -0.0815454 1.0582441 -0.1001785 0.0036424 -0.1457856 1.1933742 19 Rb 1.3396448 0.0650845 -0.1066752 0.0815454 1.0582441 0.1001785 0.0036424 0.1457856 1.1933742 20 Rb 1.2673498 0.0672425 0.0349820 -0.0218575 1.2294088 -0.0210966 -0.0416188 -0.0378992 1.2116694 21 Rb 1.2673498 -0.0672425 0.0349820 0.0218575 1.2294088 0.0210966 -0.0416188 0.0378992 1.2116694 22 Rb 1.2673498 0.0672425 0.0349820 -0.0218575 1.2294088 -0.0210966 -0.0416188 -0.0378992 1.2116694 23 Rb 0.9241865 -0.0067735 -0.0206871 0.0841776 1.2950901 0.0084225 -0.0228794 0.1041757 1.2334262 24 Rb 0.9241865 0.0067735 -0.0206871 -0.0841776 1.2950901 -0.0084225 -0.0228794 -0.1041757 1.2334262 25 Tl 2.3240033 0.4551890 0.6900727 0.4555966 2.4947428 -0.1394581 0.6734827 -0.1938488 2.1766370 26 Tl 2.3240033 0.4551890 0.6900727 0.4555966 2.4947428 -0.1394581 0.6734827 -0.1938488 2.1766370 27 Tl 2.3240033 -0.4551890 0.6900727 -0.4555966 2.4947428 0.1394581 0.6734827 0.1938488 2.1766370 28 Tl 2.3240033 -0.4551890 0.6900727 -0.4555966 2.4947428 0.1394581 0.6734827 0.1938488 2.1766370 ---------------------------------------------------------------------------- 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: 3654 Number of blocks in projector: 3654 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 784 / 784 (1) 275 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 434 Use standard eigh solver. Tree of FC basis block matrices: - (3654, 3592), data: False |-- (434, 427), data: True |-- (434, 427), data: True |-- (434, 427), data: True |-- (784, 771), data: False |-- (784, 9), data: (784, 22) @ (22, 9) |-- (284, 275), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 1.014 Solver_block: 200 / 880 - Time: 0.943 Solver_block: 300 / 880 - Time: 0.953 Solver_block: 400 / 880 - Time: 0.966 Solver_block: 500 / 880 - Time: 0.952 Solver_block: 600 / 880 - Time: 0.966 Solver_block: 700 / 880 - Time: 0.964 Solver_block: 800 / 880 - Time: 0.956 Solver_block: 880 / 880 - Time: 0.783 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.676 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 3654 Number of blocks in projector: 3654 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 784 / 784 (1) 275 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 434 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 434 Use standard eigh solver. Tree of FC basis block matrices: - (3654, 3592), data: False |-- (434, 427), data: True |-- (434, 427), data: True |-- (434, 427), data: True |-- (784, 771), data: False |-- (784, 9), data: (784, 22) @ (22, 9) |-- (284, 275), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:08:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:08:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.838396304562081 0.000000000000000 0.000000000000000 b 0.000000000000000 7.150640590000000 0.000000000000000 c -0.750411616395489 0.000000000000000 11.494124884185032 Atomic positions (fractional): 1 O 0.30852975279185 0.06672657831450 0.19629799660246 15.999 2 O 0.10817918829257 0.03664424423528 0.89471007271318 15.999 3 O 0.89182081170743 0.53664424423529 0.60528992728682 15.999 4 O 0.26045852258063 0.63376532894880 0.03834137166319 15.999 5 O 0.73954147741937 0.13376532894880 0.46165862833681 15.999 6 O 0.73954147741937 0.36623467105120 0.96165862833681 15.999 7 O 0.26045852258063 0.86623467105120 0.53834137166319 15.999 8 O 0.30852975279185 0.43327342168550 0.69629799660246 15.999 9 O 0.89182081170743 0.96335575576471 0.10528992728682 15.999 10 O 0.69147024720815 0.93327342168550 0.80370200339754 15.999 11 O 0.69147024720815 0.56672657831450 0.30370200339754 15.999 12 O 0.10817918829257 0.46335575576471 0.39471007271318 15.999 13 Rb 0.05862672251944 0.13167589647007 0.65552369352397 85.468 14 Rb 0.05862672251944 0.36832410352993 0.15552369352397 85.468 15 Rb 0.64157567852931 0.81811085206006 0.57520548337427 85.468 16 Rb 0.36841006730618 0.70084279645463 0.30958511001806 85.468 17 Rb 0.63158993269382 0.20084279645463 0.19041488998194 85.468 18 Rb 0.63158993269382 0.29915720354537 0.69041488998194 85.468 19 Rb 0.36841006730618 0.79915720354537 0.80958511001806 85.468 20 Rb 0.64157567852931 0.68188914793994 0.07520548337427 85.468 21 Rb 0.35842432147069 0.18188914793994 0.42479451662573 85.468 22 Rb 0.35842432147069 0.31811085206006 0.92479451662573 85.468 23 Rb 0.94137327748056 0.63167589647007 0.84447630647603 85.468 24 Rb 0.94137327748056 0.86832410352993 0.34447630647603 85.468 25 Tl 0.16541578917432 0.59397039193727 0.56971318964156 204.383 26 Tl 0.83458421082568 0.40602960806273 0.43028681035844 204.383 27 Tl 0.16541578917432 0.90602960806273 0.06971318964156 204.383 28 Tl 0.83458421082568 0.09397039193727 0.93028681035844 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.676792609124162 0.000000000000000 0.000000000000000 b 0.000000000000000 14.301281180000000 0.000000000000000 c -0.750411616395489 0.000000000000000 11.494124884185032 Atomic positions (fractional): 1 O 0.15426487639592 0.03336328915725 0.19629799660246 15.999 > 1 2 O 0.65426487639592 0.03336328915725 0.19629799660246 15.999 > 1 3 O 0.15426487639592 0.53336328915725 0.19629799660246 15.999 > 1 4 O 0.65426487639592 0.53336328915725 0.19629799660246 15.999 > 1 5 O 0.05408959414628 0.01832212211764 0.89471007271318 15.999 > 5 6 O 0.55408959414628 0.01832212211764 0.89471007271318 15.999 > 5 7 O 0.05408959414628 0.51832212211764 0.89471007271318 15.999 > 5 8 O 0.55408959414628 0.51832212211764 0.89471007271318 15.999 > 5 9 O 0.44591040585372 0.26832212211764 0.60528992728682 15.999 > 9 10 O 0.94591040585372 0.26832212211764 0.60528992728682 15.999 > 9 11 O 0.44591040585372 0.76832212211764 0.60528992728682 15.999 > 9 12 O 0.94591040585372 0.76832212211764 0.60528992728682 15.999 > 9 13 O 0.13022926129032 0.31688266447440 0.03834137166319 15.999 > 13 14 O 0.63022926129031 0.31688266447440 0.03834137166319 15.999 > 13 15 O 0.13022926129032 0.81688266447440 0.03834137166319 15.999 > 13 16 O 0.63022926129031 0.81688266447440 0.03834137166319 15.999 > 13 17 O 0.36977073870969 0.06688266447440 0.46165862833681 15.999 > 17 18 O 0.86977073870969 0.06688266447440 0.46165862833681 15.999 > 17 19 O 0.36977073870969 0.56688266447440 0.46165862833681 15.999 > 17 20 O 0.86977073870969 0.56688266447440 0.46165862833681 15.999 > 17 21 O 0.36977073870969 0.18311733552560 0.96165862833681 15.999 > 21 22 O 0.86977073870969 0.18311733552560 0.96165862833681 15.999 > 21 23 O 0.36977073870969 0.68311733552560 0.96165862833681 15.999 > 21 24 O 0.86977073870969 0.68311733552560 0.96165862833681 15.999 > 21 25 O 0.13022926129032 0.43311733552560 0.53834137166319 15.999 > 25 26 O 0.63022926129031 0.43311733552560 0.53834137166319 15.999 > 25 27 O 0.13022926129032 0.93311733552560 0.53834137166319 15.999 > 25 28 O 0.63022926129031 0.93311733552560 0.53834137166319 15.999 > 25 29 O 0.15426487639592 0.21663671084275 0.69629799660246 15.999 > 29 30 O 0.65426487639592 0.21663671084275 0.69629799660246 15.999 > 29 31 O 0.15426487639592 0.71663671084275 0.69629799660246 15.999 > 29 32 O 0.65426487639592 0.71663671084275 0.69629799660246 15.999 > 29 33 O 0.44591040585372 0.48167787788236 0.10528992728682 15.999 > 33 34 O 0.94591040585372 0.48167787788236 0.10528992728682 15.999 > 33 35 O 0.44591040585372 0.98167787788236 0.10528992728682 15.999 > 33 36 O 0.94591040585372 0.98167787788236 0.10528992728682 15.999 > 33 37 O 0.34573512360408 0.46663671084275 0.80370200339754 15.999 > 37 38 O 0.84573512360408 0.46663671084275 0.80370200339754 15.999 > 37 39 O 0.34573512360408 0.96663671084275 0.80370200339754 15.999 > 37 40 O 0.84573512360408 0.96663671084275 0.80370200339754 15.999 > 37 41 O 0.34573512360408 0.28336328915725 0.30370200339754 15.999 > 41 42 O 0.84573512360408 0.28336328915725 0.30370200339754 15.999 > 41 43 O 0.34573512360408 0.78336328915725 0.30370200339754 15.999 > 41 44 O 0.84573512360408 0.78336328915725 0.30370200339754 15.999 > 41 45 O 0.05408959414628 0.23167787788236 0.39471007271318 15.999 > 45 46 O 0.55408959414628 0.23167787788236 0.39471007271318 15.999 > 45 47 O 0.05408959414628 0.73167787788236 0.39471007271318 15.999 > 45 48 O 0.55408959414628 0.73167787788236 0.39471007271318 15.999 > 45 49 Rb 0.02931336125972 0.06583794823503 0.65552369352397 85.468 > 49 50 Rb 0.52931336125972 0.06583794823503 0.65552369352397 85.468 > 49 51 Rb 0.02931336125972 0.56583794823503 0.65552369352397 85.468 > 49 52 Rb 0.52931336125972 0.56583794823503 0.65552369352397 85.468 > 49 53 Rb 0.02931336125972 0.18416205176497 0.15552369352397 85.468 > 53 54 Rb 0.52931336125972 0.18416205176497 0.15552369352397 85.468 > 53 55 Rb 0.02931336125972 0.68416205176497 0.15552369352397 85.468 > 53 56 Rb 0.52931336125972 0.68416205176497 0.15552369352397 85.468 > 53 57 Rb 0.32078783926466 0.40905542603003 0.57520548337427 85.468 > 57 58 Rb 0.82078783926466 0.40905542603003 0.57520548337427 85.468 > 57 59 Rb 0.32078783926466 0.90905542603003 0.57520548337427 85.468 > 57 60 Rb 0.82078783926466 0.90905542603003 0.57520548337427 85.468 > 57 61 Rb 0.18420503365309 0.35042139822732 0.30958511001806 85.468 > 61 62 Rb 0.68420503365309 0.35042139822732 0.30958511001806 85.468 > 61 63 Rb 0.18420503365309 0.85042139822732 0.30958511001806 85.468 > 61 64 Rb 0.68420503365309 0.85042139822732 0.30958511001806 85.468 > 61 65 Rb 0.31579496634691 0.10042139822732 0.19041488998194 85.468 > 65 66 Rb 0.81579496634691 0.10042139822732 0.19041488998194 85.468 > 65 67 Rb 0.31579496634691 0.60042139822732 0.19041488998194 85.468 > 65 68 Rb 0.81579496634691 0.60042139822732 0.19041488998194 85.468 > 65 69 Rb 0.31579496634691 0.14957860177268 0.69041488998194 85.468 > 69 70 Rb 0.81579496634691 0.14957860177268 0.69041488998194 85.468 > 69 71 Rb 0.31579496634691 0.64957860177268 0.69041488998194 85.468 > 69 72 Rb 0.81579496634691 0.64957860177268 0.69041488998194 85.468 > 69 73 Rb 0.18420503365309 0.39957860177268 0.80958511001806 85.468 > 73 74 Rb 0.68420503365309 0.39957860177268 0.80958511001806 85.468 > 73 75 Rb 0.18420503365309 0.89957860177268 0.80958511001806 85.468 > 73 76 Rb 0.68420503365309 0.89957860177268 0.80958511001806 85.468 > 73 77 Rb 0.32078783926466 0.34094457396997 0.07520548337427 85.468 > 77 78 Rb 0.82078783926466 0.34094457396997 0.07520548337427 85.468 > 77 79 Rb 0.32078783926466 0.84094457396997 0.07520548337427 85.468 > 77 80 Rb 0.82078783926466 0.84094457396997 0.07520548337427 85.468 > 77 81 Rb 0.17921216073534 0.09094457396997 0.42479451662573 85.468 > 81 82 Rb 0.67921216073534 0.09094457396997 0.42479451662573 85.468 > 81 83 Rb 0.17921216073534 0.59094457396997 0.42479451662573 85.468 > 81 84 Rb 0.67921216073534 0.59094457396997 0.42479451662573 85.468 > 81 85 Rb 0.17921216073534 0.15905542603003 0.92479451662573 85.468 > 85 86 Rb 0.67921216073534 0.15905542603003 0.92479451662573 85.468 > 85 87 Rb 0.17921216073534 0.65905542603003 0.92479451662573 85.468 > 85 88 Rb 0.67921216073534 0.65905542603003 0.92479451662573 85.468 > 85 89 Rb 0.47068663874028 0.31583794823503 0.84447630647603 85.468 > 89 90 Rb 0.97068663874028 0.31583794823503 0.84447630647603 85.468 > 89 91 Rb 0.47068663874028 0.81583794823503 0.84447630647603 85.468 > 89 92 Rb 0.97068663874028 0.81583794823503 0.84447630647603 85.468 > 89 93 Rb 0.47068663874028 0.43416205176497 0.34447630647603 85.468 > 93 94 Rb 0.97068663874028 0.43416205176497 0.34447630647603 85.468 > 93 95 Rb 0.47068663874028 0.93416205176497 0.34447630647603 85.468 > 93 96 Rb 0.97068663874028 0.93416205176497 0.34447630647603 85.468 > 93 97 Tl 0.08270789458716 0.29698519596864 0.56971318964156 204.383 > 97 98 Tl 0.58270789458716 0.29698519596864 0.56971318964156 204.383 > 97 99 Tl 0.08270789458716 0.79698519596864 0.56971318964156 204.383 > 97 100 Tl 0.58270789458716 0.79698519596864 0.56971318964156 204.383 > 97 101 Tl 0.41729210541284 0.20301480403136 0.43028681035844 204.383 > 101 102 Tl 0.91729210541284 0.20301480403136 0.43028681035844 204.383 > 101 103 Tl 0.41729210541284 0.70301480403136 0.43028681035844 204.383 > 101 104 Tl 0.91729210541284 0.70301480403136 0.43028681035844 204.383 > 101 105 Tl 0.08270789458716 0.45301480403136 0.06971318964156 204.383 > 105 106 Tl 0.58270789458716 0.45301480403136 0.06971318964156 204.383 > 105 107 Tl 0.08270789458716 0.95301480403136 0.06971318964156 204.383 > 105 108 Tl 0.58270789458716 0.95301480403136 0.06971318964156 204.383 > 105 109 Tl 0.41729210541284 0.04698519596864 0.93028681035844 204.383 > 109 110 Tl 0.91729210541284 0.04698519596864 0.93028681035844 204.383 > 109 111 Tl 0.41729210541284 0.54698519596864 0.93028681035844 204.383 > 109 112 Tl 0.91729210541284 0.54698519596864 0.93028681035844 204.383 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5276236 0.0000000 0.1920740 0.0000000 3.6306286 0.0000000 0.1920719 0.0000000 3.5413419 -------------------------- Born effective charges -------------------------- 1 O -1.9805189 -0.2757403 -0.5574711 -0.1847100 -1.9248805 -0.2256351 -0.5089584 -0.3283156 -2.1021820 2 O -2.1424198 0.2508963 -0.0688107 0.0744722 -1.6367801 0.3277393 -0.0378509 0.2508685 -2.0711690 3 O -2.1424198 -0.2508963 -0.0688107 -0.0744722 -1.6367801 -0.3277393 -0.0378509 -0.2508685 -2.0711690 4 O -1.7322457 0.3846840 0.0285894 0.4037252 -2.5158251 -0.1537308 -0.0658176 -0.0744277 -1.6417559 5 O -1.7322457 -0.3846840 0.0285894 -0.4037252 -2.5158251 0.1537308 -0.0658176 0.0744277 -1.6417559 6 O -1.7322457 0.3846840 0.0285894 0.4037252 -2.5158251 -0.1537308 -0.0658176 -0.0744277 -1.6417559 7 O -1.7322457 -0.3846840 0.0285894 -0.4037252 -2.5158251 0.1537308 -0.0658176 0.0744277 -1.6417559 8 O -1.9805189 0.2757403 -0.5574711 0.1847100 -1.9248805 0.2256351 -0.5089584 0.3283156 -2.1021820 9 O -2.1424198 0.2508963 -0.0688107 0.0744722 -1.6367801 0.3277393 -0.0378509 0.2508685 -2.0711690 10 O -1.9805189 -0.2757403 -0.5574711 -0.1847100 -1.9248805 -0.2256351 -0.5089584 -0.3283156 -2.1021820 11 O -1.9805189 0.2757403 -0.5574711 0.1847100 -1.9248805 0.2256351 -0.5089584 0.3283156 -2.1021820 12 O -2.1424198 -0.2508963 -0.0688107 -0.0744722 -1.6367801 -0.3277393 -0.0378509 -0.2508685 -2.0711690 13 Rb 0.9241865 0.0067735 -0.0206871 -0.0841776 1.2950901 -0.0084225 -0.0228794 -0.1041757 1.2334262 14 Rb 0.9241865 -0.0067735 -0.0206871 0.0841776 1.2950901 0.0084225 -0.0228794 0.1041757 1.2334262 15 Rb 1.2673498 -0.0672425 0.0349820 0.0218575 1.2294088 0.0210966 -0.0416188 0.0378992 1.2116694 16 Rb 1.3396448 -0.0650845 -0.1066752 -0.0815454 1.0582441 -0.1001785 0.0036424 -0.1457856 1.1933742 17 Rb 1.3396448 0.0650845 -0.1066752 0.0815454 1.0582441 0.1001785 0.0036424 0.1457856 1.1933742 18 Rb 1.3396448 -0.0650845 -0.1066752 -0.0815454 1.0582441 -0.1001785 0.0036424 -0.1457856 1.1933742 19 Rb 1.3396448 0.0650845 -0.1066752 0.0815454 1.0582441 0.1001785 0.0036424 0.1457856 1.1933742 20 Rb 1.2673498 0.0672425 0.0349820 -0.0218575 1.2294088 -0.0210966 -0.0416188 -0.0378992 1.2116694 21 Rb 1.2673498 -0.0672425 0.0349820 0.0218575 1.2294088 0.0210966 -0.0416188 0.0378992 1.2116694 22 Rb 1.2673498 0.0672425 0.0349820 -0.0218575 1.2294088 -0.0210966 -0.0416188 -0.0378992 1.2116694 23 Rb 0.9241865 -0.0067735 -0.0206871 0.0841776 1.2950901 0.0084225 -0.0228794 0.1041757 1.2334262 24 Rb 0.9241865 0.0067735 -0.0206871 -0.0841776 1.2950901 -0.0084225 -0.0228794 -0.1041757 1.2334262 25 Tl 2.3240033 0.4551890 0.6900727 0.4555966 2.4947428 -0.1394581 0.6734827 -0.1938488 2.1766370 26 Tl 2.3240033 0.4551890 0.6900727 0.4555966 2.4947428 -0.1394581 0.6734827 -0.1938488 2.1766370 27 Tl 2.3240033 -0.4551890 0.6900727 -0.4555966 2.4947428 0.1394581 0.6734827 0.1938488 2.1766370 28 Tl 2.3240033 -0.4551890 0.6900727 -0.4555966 2.4947428 0.1394581 0.6734827 0.1938488 2.1766370 ---------------------------------------------------------------------------- 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] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 13, 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] [-0.0007 0.0000 0.0100] [ 0.0007 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] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 57, 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] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 61, 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] [-0.0007 0.0000 0.0100] [ 0.0007 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] [-0.0007 0.0000 0.0100] [ 0.0007 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:09:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:09:24]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.838396304562081 0.000000000000000 0.000000000000000 b 0.000000000000000 7.150640590000000 0.000000000000000 c -0.750411616395489 0.000000000000000 11.494124884185032 Atomic positions (fractional): 1 O 0.30852975279185 0.06672657831450 0.19629799660246 15.999 2 O 0.10817918829257 0.03664424423528 0.89471007271318 15.999 3 O 0.89182081170743 0.53664424423529 0.60528992728682 15.999 4 O 0.26045852258063 0.63376532894880 0.03834137166319 15.999 5 O 0.73954147741937 0.13376532894880 0.46165862833681 15.999 6 O 0.73954147741937 0.36623467105120 0.96165862833681 15.999 7 O 0.26045852258063 0.86623467105120 0.53834137166319 15.999 8 O 0.30852975279185 0.43327342168550 0.69629799660246 15.999 9 O 0.89182081170743 0.96335575576471 0.10528992728682 15.999 10 O 0.69147024720815 0.93327342168550 0.80370200339754 15.999 11 O 0.69147024720815 0.56672657831450 0.30370200339754 15.999 12 O 0.10817918829257 0.46335575576471 0.39471007271318 15.999 13 Rb 0.05862672251944 0.13167589647007 0.65552369352397 85.468 14 Rb 0.05862672251944 0.36832410352993 0.15552369352397 85.468 15 Rb 0.64157567852931 0.81811085206006 0.57520548337427 85.468 16 Rb 0.36841006730618 0.70084279645463 0.30958511001806 85.468 17 Rb 0.63158993269382 0.20084279645463 0.19041488998194 85.468 18 Rb 0.63158993269382 0.29915720354537 0.69041488998194 85.468 19 Rb 0.36841006730618 0.79915720354537 0.80958511001806 85.468 20 Rb 0.64157567852931 0.68188914793994 0.07520548337427 85.468 21 Rb 0.35842432147069 0.18188914793994 0.42479451662573 85.468 22 Rb 0.35842432147069 0.31811085206006 0.92479451662573 85.468 23 Rb 0.94137327748056 0.63167589647007 0.84447630647603 85.468 24 Rb 0.94137327748056 0.86832410352993 0.34447630647603 85.468 25 Tl 0.16541578917432 0.59397039193727 0.56971318964156 204.383 26 Tl 0.83458421082568 0.40602960806273 0.43028681035844 204.383 27 Tl 0.16541578917432 0.90602960806273 0.06971318964156 204.383 28 Tl 0.83458421082568 0.09397039193727 0.93028681035844 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.676792609124162 0.000000000000000 0.000000000000000 b 0.000000000000000 14.301281180000000 0.000000000000000 c -0.750411616395489 0.000000000000000 11.494124884185032 Atomic positions (fractional): 1 O 0.15426487639592 0.03336328915725 0.19629799660246 15.999 > 1 2 O 0.65426487639592 0.03336328915725 0.19629799660246 15.999 > 1 3 O 0.15426487639592 0.53336328915725 0.19629799660246 15.999 > 1 4 O 0.65426487639592 0.53336328915725 0.19629799660246 15.999 > 1 5 O 0.05408959414628 0.01832212211764 0.89471007271318 15.999 > 5 6 O 0.55408959414628 0.01832212211764 0.89471007271318 15.999 > 5 7 O 0.05408959414628 0.51832212211764 0.89471007271318 15.999 > 5 8 O 0.55408959414628 0.51832212211764 0.89471007271318 15.999 > 5 9 O 0.44591040585372 0.26832212211764 0.60528992728682 15.999 > 9 10 O 0.94591040585372 0.26832212211764 0.60528992728682 15.999 > 9 11 O 0.44591040585372 0.76832212211764 0.60528992728682 15.999 > 9 12 O 0.94591040585372 0.76832212211764 0.60528992728682 15.999 > 9 13 O 0.13022926129032 0.31688266447440 0.03834137166319 15.999 > 13 14 O 0.63022926129031 0.31688266447440 0.03834137166319 15.999 > 13 15 O 0.13022926129032 0.81688266447440 0.03834137166319 15.999 > 13 16 O 0.63022926129031 0.81688266447440 0.03834137166319 15.999 > 13 17 O 0.36977073870969 0.06688266447440 0.46165862833681 15.999 > 17 18 O 0.86977073870969 0.06688266447440 0.46165862833681 15.999 > 17 19 O 0.36977073870969 0.56688266447440 0.46165862833681 15.999 > 17 20 O 0.86977073870969 0.56688266447440 0.46165862833681 15.999 > 17 21 O 0.36977073870969 0.18311733552560 0.96165862833681 15.999 > 21 22 O 0.86977073870969 0.18311733552560 0.96165862833681 15.999 > 21 23 O 0.36977073870969 0.68311733552560 0.96165862833681 15.999 > 21 24 O 0.86977073870969 0.68311733552560 0.96165862833681 15.999 > 21 25 O 0.13022926129032 0.43311733552560 0.53834137166319 15.999 > 25 26 O 0.63022926129031 0.43311733552560 0.53834137166319 15.999 > 25 27 O 0.13022926129032 0.93311733552560 0.53834137166319 15.999 > 25 28 O 0.63022926129031 0.93311733552560 0.53834137166319 15.999 > 25 29 O 0.15426487639592 0.21663671084275 0.69629799660246 15.999 > 29 30 O 0.65426487639592 0.21663671084275 0.69629799660246 15.999 > 29 31 O 0.15426487639592 0.71663671084275 0.69629799660246 15.999 > 29 32 O 0.65426487639592 0.71663671084275 0.69629799660246 15.999 > 29 33 O 0.44591040585372 0.48167787788236 0.10528992728682 15.999 > 33 34 O 0.94591040585372 0.48167787788236 0.10528992728682 15.999 > 33 35 O 0.44591040585372 0.98167787788236 0.10528992728682 15.999 > 33 36 O 0.94591040585372 0.98167787788236 0.10528992728682 15.999 > 33 37 O 0.34573512360408 0.46663671084275 0.80370200339754 15.999 > 37 38 O 0.84573512360408 0.46663671084275 0.80370200339754 15.999 > 37 39 O 0.34573512360408 0.96663671084275 0.80370200339754 15.999 > 37 40 O 0.84573512360408 0.96663671084275 0.80370200339754 15.999 > 37 41 O 0.34573512360408 0.28336328915725 0.30370200339754 15.999 > 41 42 O 0.84573512360408 0.28336328915725 0.30370200339754 15.999 > 41 43 O 0.34573512360408 0.78336328915725 0.30370200339754 15.999 > 41 44 O 0.84573512360408 0.78336328915725 0.30370200339754 15.999 > 41 45 O 0.05408959414628 0.23167787788236 0.39471007271318 15.999 > 45 46 O 0.55408959414628 0.23167787788236 0.39471007271318 15.999 > 45 47 O 0.05408959414628 0.73167787788236 0.39471007271318 15.999 > 45 48 O 0.55408959414628 0.73167787788236 0.39471007271318 15.999 > 45 49 Rb 0.02931336125972 0.06583794823503 0.65552369352397 85.468 > 49 50 Rb 0.52931336125972 0.06583794823503 0.65552369352397 85.468 > 49 51 Rb 0.02931336125972 0.56583794823503 0.65552369352397 85.468 > 49 52 Rb 0.52931336125972 0.56583794823503 0.65552369352397 85.468 > 49 53 Rb 0.02931336125972 0.18416205176497 0.15552369352397 85.468 > 53 54 Rb 0.52931336125972 0.18416205176497 0.15552369352397 85.468 > 53 55 Rb 0.02931336125972 0.68416205176497 0.15552369352397 85.468 > 53 56 Rb 0.52931336125972 0.68416205176497 0.15552369352397 85.468 > 53 57 Rb 0.32078783926466 0.40905542603003 0.57520548337427 85.468 > 57 58 Rb 0.82078783926466 0.40905542603003 0.57520548337427 85.468 > 57 59 Rb 0.32078783926466 0.90905542603003 0.57520548337427 85.468 > 57 60 Rb 0.82078783926466 0.90905542603003 0.57520548337427 85.468 > 57 61 Rb 0.18420503365309 0.35042139822732 0.30958511001806 85.468 > 61 62 Rb 0.68420503365309 0.35042139822732 0.30958511001806 85.468 > 61 63 Rb 0.18420503365309 0.85042139822732 0.30958511001806 85.468 > 61 64 Rb 0.68420503365309 0.85042139822732 0.30958511001806 85.468 > 61 65 Rb 0.31579496634691 0.10042139822732 0.19041488998194 85.468 > 65 66 Rb 0.81579496634691 0.10042139822732 0.19041488998194 85.468 > 65 67 Rb 0.31579496634691 0.60042139822732 0.19041488998194 85.468 > 65 68 Rb 0.81579496634691 0.60042139822732 0.19041488998194 85.468 > 65 69 Rb 0.31579496634691 0.14957860177268 0.69041488998194 85.468 > 69 70 Rb 0.81579496634691 0.14957860177268 0.69041488998194 85.468 > 69 71 Rb 0.31579496634691 0.64957860177268 0.69041488998194 85.468 > 69 72 Rb 0.81579496634691 0.64957860177268 0.69041488998194 85.468 > 69 73 Rb 0.18420503365309 0.39957860177268 0.80958511001806 85.468 > 73 74 Rb 0.68420503365309 0.39957860177268 0.80958511001806 85.468 > 73 75 Rb 0.18420503365309 0.89957860177268 0.80958511001806 85.468 > 73 76 Rb 0.68420503365309 0.89957860177268 0.80958511001806 85.468 > 73 77 Rb 0.32078783926466 0.34094457396997 0.07520548337427 85.468 > 77 78 Rb 0.82078783926466 0.34094457396997 0.07520548337427 85.468 > 77 79 Rb 0.32078783926466 0.84094457396997 0.07520548337427 85.468 > 77 80 Rb 0.82078783926466 0.84094457396997 0.07520548337427 85.468 > 77 81 Rb 0.17921216073534 0.09094457396997 0.42479451662573 85.468 > 81 82 Rb 0.67921216073534 0.09094457396997 0.42479451662573 85.468 > 81 83 Rb 0.17921216073534 0.59094457396997 0.42479451662573 85.468 > 81 84 Rb 0.67921216073534 0.59094457396997 0.42479451662573 85.468 > 81 85 Rb 0.17921216073534 0.15905542603003 0.92479451662573 85.468 > 85 86 Rb 0.67921216073534 0.15905542603003 0.92479451662573 85.468 > 85 87 Rb 0.17921216073534 0.65905542603003 0.92479451662573 85.468 > 85 88 Rb 0.67921216073534 0.65905542603003 0.92479451662573 85.468 > 85 89 Rb 0.47068663874028 0.31583794823503 0.84447630647603 85.468 > 89 90 Rb 0.97068663874028 0.31583794823503 0.84447630647603 85.468 > 89 91 Rb 0.47068663874028 0.81583794823503 0.84447630647603 85.468 > 89 92 Rb 0.97068663874028 0.81583794823503 0.84447630647603 85.468 > 89 93 Rb 0.47068663874028 0.43416205176497 0.34447630647603 85.468 > 93 94 Rb 0.97068663874028 0.43416205176497 0.34447630647603 85.468 > 93 95 Rb 0.47068663874028 0.93416205176497 0.34447630647603 85.468 > 93 96 Rb 0.97068663874028 0.93416205176497 0.34447630647603 85.468 > 93 97 Tl 0.08270789458716 0.29698519596864 0.56971318964156 204.383 > 97 98 Tl 0.58270789458716 0.29698519596864 0.56971318964156 204.383 > 97 99 Tl 0.08270789458716 0.79698519596864 0.56971318964156 204.383 > 97 100 Tl 0.58270789458716 0.79698519596864 0.56971318964156 204.383 > 97 101 Tl 0.41729210541284 0.20301480403136 0.43028681035844 204.383 > 101 102 Tl 0.91729210541284 0.20301480403136 0.43028681035844 204.383 > 101 103 Tl 0.41729210541284 0.70301480403136 0.43028681035844 204.383 > 101 104 Tl 0.91729210541284 0.70301480403136 0.43028681035844 204.383 > 101 105 Tl 0.08270789458716 0.45301480403136 0.06971318964156 204.383 > 105 106 Tl 0.58270789458716 0.45301480403136 0.06971318964156 204.383 > 105 107 Tl 0.08270789458716 0.95301480403136 0.06971318964156 204.383 > 105 108 Tl 0.58270789458716 0.95301480403136 0.06971318964156 204.383 > 105 109 Tl 0.41729210541284 0.04698519596864 0.93028681035844 204.383 > 109 110 Tl 0.91729210541284 0.04698519596864 0.93028681035844 204.383 > 109 111 Tl 0.41729210541284 0.54698519596864 0.93028681035844 204.383 > 109 112 Tl 0.91729210541284 0.54698519596864 0.93028681035844 204.383 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5276236 0.0000000 0.1920740 0.0000000 3.6306286 0.0000000 0.1920719 0.0000000 3.5413419 -------------------------- Born effective charges -------------------------- 1 O -1.9805189 -0.2757403 -0.5574711 -0.1847100 -1.9248805 -0.2256351 -0.5089584 -0.3283156 -2.1021820 2 O -2.1424198 0.2508963 -0.0688107 0.0744722 -1.6367801 0.3277393 -0.0378509 0.2508685 -2.0711690 3 O -2.1424198 -0.2508963 -0.0688107 -0.0744722 -1.6367801 -0.3277393 -0.0378509 -0.2508685 -2.0711690 4 O -1.7322457 0.3846840 0.0285894 0.4037252 -2.5158251 -0.1537308 -0.0658176 -0.0744277 -1.6417559 5 O -1.7322457 -0.3846840 0.0285894 -0.4037252 -2.5158251 0.1537308 -0.0658176 0.0744277 -1.6417559 6 O -1.7322457 0.3846840 0.0285894 0.4037252 -2.5158251 -0.1537308 -0.0658176 -0.0744277 -1.6417559 7 O -1.7322457 -0.3846840 0.0285894 -0.4037252 -2.5158251 0.1537308 -0.0658176 0.0744277 -1.6417559 8 O -1.9805189 0.2757403 -0.5574711 0.1847100 -1.9248805 0.2256351 -0.5089584 0.3283156 -2.1021820 9 O -2.1424198 0.2508963 -0.0688107 0.0744722 -1.6367801 0.3277393 -0.0378509 0.2508685 -2.0711690 10 O -1.9805189 -0.2757403 -0.5574711 -0.1847100 -1.9248805 -0.2256351 -0.5089584 -0.3283156 -2.1021820 11 O -1.9805189 0.2757403 -0.5574711 0.1847100 -1.9248805 0.2256351 -0.5089584 0.3283156 -2.1021820 12 O -2.1424198 -0.2508963 -0.0688107 -0.0744722 -1.6367801 -0.3277393 -0.0378509 -0.2508685 -2.0711690 13 Rb 0.9241865 0.0067735 -0.0206871 -0.0841776 1.2950901 -0.0084225 -0.0228794 -0.1041757 1.2334262 14 Rb 0.9241865 -0.0067735 -0.0206871 0.0841776 1.2950901 0.0084225 -0.0228794 0.1041757 1.2334262 15 Rb 1.2673498 -0.0672425 0.0349820 0.0218575 1.2294088 0.0210966 -0.0416188 0.0378992 1.2116694 16 Rb 1.3396448 -0.0650845 -0.1066752 -0.0815454 1.0582441 -0.1001785 0.0036424 -0.1457856 1.1933742 17 Rb 1.3396448 0.0650845 -0.1066752 0.0815454 1.0582441 0.1001785 0.0036424 0.1457856 1.1933742 18 Rb 1.3396448 -0.0650845 -0.1066752 -0.0815454 1.0582441 -0.1001785 0.0036424 -0.1457856 1.1933742 19 Rb 1.3396448 0.0650845 -0.1066752 0.0815454 1.0582441 0.1001785 0.0036424 0.1457856 1.1933742 20 Rb 1.2673498 0.0672425 0.0349820 -0.0218575 1.2294088 -0.0210966 -0.0416188 -0.0378992 1.2116694 21 Rb 1.2673498 -0.0672425 0.0349820 0.0218575 1.2294088 0.0210966 -0.0416188 0.0378992 1.2116694 22 Rb 1.2673498 0.0672425 0.0349820 -0.0218575 1.2294088 -0.0210966 -0.0416188 -0.0378992 1.2116694 23 Rb 0.9241865 -0.0067735 -0.0206871 0.0841776 1.2950901 0.0084225 -0.0228794 0.1041757 1.2334262 24 Rb 0.9241865 0.0067735 -0.0206871 -0.0841776 1.2950901 -0.0084225 -0.0228794 -0.1041757 1.2334262 25 Tl 2.3240033 0.4551890 0.6900727 0.4555966 2.4947428 -0.1394581 0.6734827 -0.1938488 2.1766370 26 Tl 2.3240033 0.4551890 0.6900727 0.4555966 2.4947428 -0.1394581 0.6734827 -0.1938488 2.1766370 27 Tl 2.3240033 -0.4551890 0.6900727 -0.4555966 2.4947428 0.1394581 0.6734827 0.1938488 2.1766370 28 Tl 2.3240033 -0.4551890 0.6900727 -0.4555966 2.4947428 0.1394581 0.6734827 0.1938488 2.1766370 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 7 4 ] 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: 0.48, Number of G-points: 307, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 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 1.049 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.140 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.635 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.927 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.513 ( 0.000 0.000 0.000) 0.000 5.554 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 6.294 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.586 ( 0.000 0.000 0.000) 0.000 6.735 ( 0.000 0.000 0.000) 0.000 10.388 ( 0.000 0.000 0.000) 0.000 10.439 ( 0.000 0.000 0.000) 0.000 10.712 ( 0.000 0.000 0.000) 0.000 10.743 ( 0.000 0.000 0.000) 0.000 11.465 ( 0.000 0.000 0.000) 0.000 11.870 ( 0.000 0.000 0.000) 0.000 12.002 ( 0.000 0.000 0.000) 0.000 12.238 ( 0.000 0.000 0.000) 0.000 13.705 ( 0.000 0.000 0.000) 0.000 13.756 ( 0.000 0.000 0.000) 0.000 14.076 ( 0.000 0.000 0.000) 0.000 14.275 ( 0.000 0.000 0.000) 0.000 14.971 ( 0.000 0.000 0.000) 0.000 15.061 ( 0.000 0.000 0.000) 0.000 15.288 ( 0.000 0.000 0.000) 0.000 15.316 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 9.747 0.000 2.689) 10.111 0.360 ( 17.203 0.000 -2.012) 17.320 0.643 ( 28.660 0.000 10.093) 30.385 0.946 ( -6.863 0.000 2.996) 7.489 1.098 ( -4.158 0.000 -2.420) 4.811 1.175 ( 5.610 0.000 -2.511) 6.146 1.252 ( 1.812 0.000 -2.621) 3.186 1.259 ( -4.612 0.000 5.573) 7.234 1.354 ( 0.812 0.000 2.836) 2.950 1.402 ( 0.859 0.000 -3.956) 4.048 1.443 ( -5.971 0.000 -5.308) 7.990 1.605 ( 3.807 0.000 3.497) 5.169 1.611 ( 0.192 0.000 3.638) 3.643 1.649 ( 1.409 0.000 -3.662) 3.923 1.721 ( 2.305 0.000 1.815) 2.933 1.752 ( 1.036 0.000 -2.648) 2.843 1.867 ( 0.884 0.000 0.750) 1.159 1.881 ( 2.721 0.000 1.752) 3.236 1.914 ( -1.647 0.000 -1.119) 1.991 1.981 ( -3.220 0.000 -4.149) 5.252 2.078 ( -2.086 0.000 1.002) 2.314 2.158 ( -0.082 0.000 1.336) 1.338 2.177 ( -2.421 0.000 0.766) 2.540 2.229 ( -0.133 0.000 -1.063) 1.071 2.290 ( 0.663 0.000 2.440) 2.529 2.420 ( 3.500 0.000 0.146) 3.503 2.434 ( 2.551 0.000 -3.800) 4.577 2.448 ( -6.748 0.000 3.446) 7.577 2.456 ( -2.174 0.000 -0.854) 2.335 2.532 ( -1.718 0.000 -2.920) 3.388 2.605 ( 2.083 0.000 -3.809) 4.342 2.670 ( -1.648 0.000 -7.565) 7.742 2.745 ( 3.664 0.000 2.942) 4.699 2.815 ( -8.601 0.000 10.080) 13.251 2.857 ( -0.880 0.000 1.560) 1.791 2.917 ( -0.902 0.000 1.976) 2.172 2.974 ( -1.160 0.000 1.073) 1.580 3.000 ( -4.304 0.000 -2.950) 5.218 3.097 ( -0.309 0.000 -2.353) 2.373 3.123 ( 0.944 0.000 0.486) 1.062 3.149 ( 1.214 0.000 -3.692) 3.886 3.250 ( -0.550 0.000 1.141) 1.267 3.283 ( -1.246 0.000 5.505) 5.644 3.380 ( 6.045 0.000 -0.698) 6.086 3.569 ( 1.502 0.000 -0.619) 1.624 3.621 ( -1.830 0.000 3.073) 3.576 3.771 ( 0.249 0.000 -0.415) 0.484 3.780 ( 1.198 0.000 -0.044) 1.199 4.065 ( -3.744 0.000 0.974) 3.869 4.104 ( -2.040 0.000 -0.169) 2.047 4.240 ( 2.244 0.000 -0.951) 2.437 4.272 ( 1.905 0.000 7.952) 8.177 4.557 ( 2.433 0.000 1.088) 2.665 4.754 ( -0.165 0.000 14.922) 14.923 4.789 ( -6.494 0.000 1.099) 6.587 4.889 ( -3.901 0.000 -3.227) 5.063 4.971 ( -5.812 0.000 -0.337) 5.821 5.292 ( -5.040 0.000 -2.660) 5.699 5.328 ( -13.445 0.000 -5.067) 14.368 5.547 ( -9.778 0.000 -0.294) 9.782 5.564 ( 7.082 0.000 7.005) 9.961 5.809 ( 10.225 0.000 -0.480) 10.237 6.076 ( 10.030 0.000 1.553) 10.149 6.180 ( -5.925 0.000 0.387) 5.938 6.191 ( -5.279 0.000 -1.748) 5.561 6.480 ( 5.058 0.000 6.003) 7.850 6.886 ( 9.418 0.000 6.067) 11.203 7.209 ( 2.802 0.000 -28.984) 29.119 10.398 ( 0.927 0.000 -0.581) 1.095 10.408 ( -1.371 0.000 0.116) 1.376 10.797 ( 0.026 0.000 -11.864) 11.864 10.821 ( 7.932 0.000 -0.096) 7.932 11.821 ( -3.439 0.000 -2.155) 4.058 12.019 ( 1.448 0.000 -0.021) 1.448 12.294 ( 4.226 0.000 0.989) 4.340 12.808 ( -0.526 0.000 11.786) 11.798 13.716 ( -0.072 0.000 5.788) 5.788 13.754 ( -0.172 0.000 0.770) 0.789 14.070 ( -0.580 0.000 0.157) 0.601 14.269 ( -0.520 0.000 0.070) 0.525 14.949 ( -1.815 0.000 1.475) 2.339 15.283 ( -2.291 0.000 -0.122) 2.295 15.301 ( 1.183 0.000 -2.772) 3.014 15.441 ( 0.598 0.000 20.495) 20.504 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 7.884 0.000 1.873) 8.103 0.718 ( 16.158 0.000 -0.006) 16.158 0.841 ( -2.736 0.000 -3.417) 4.378 1.006 ( -3.683 0.000 -2.309) 4.347 1.141 ( -6.813 0.000 11.274) 13.173 1.144 ( 8.599 0.000 1.929) 8.813 1.281 ( -3.597 0.000 -2.635) 4.458 1.301 ( 8.523 0.000 4.146) 9.478 1.326 ( 2.151 0.000 -2.644) 3.408 1.393 ( 4.872 0.000 -1.845) 5.209 1.398 ( 1.349 0.000 -3.689) 3.928 1.577 ( -4.846 0.000 0.088) 4.847 1.625 ( 2.077 0.000 3.099) 3.731 1.671 ( -0.154 0.000 3.755) 3.758 1.773 ( 2.979 0.000 -3.927) 4.929 1.854 ( -4.422 0.000 -2.484) 5.072 1.858 ( 3.718 0.000 -1.000) 3.850 1.870 ( 1.209 0.000 -0.177) 1.221 1.923 ( 0.594 0.000 -0.715) 0.930 1.992 ( 4.397 0.000 2.004) 4.832 2.030 ( -1.722 0.000 -2.136) 2.744 2.138 ( 0.047 0.000 -1.374) 1.375 2.148 ( -1.118 0.000 -0.113) 1.124 2.225 ( -9.025 0.000 5.451) 10.544 2.233 ( 0.179 0.000 -0.190) 0.261 2.339 ( -0.805 0.000 2.196) 2.339 2.367 ( -2.694 0.000 1.614) 3.141 2.460 ( 0.355 0.000 -1.924) 1.957 2.492 ( -6.175 0.000 -2.144) 6.536 2.502 ( -2.143 0.000 -3.101) 3.770 2.596 ( -1.064 0.000 -3.410) 3.572 2.601 ( -1.246 0.000 -1.994) 2.351 2.715 ( 2.162 0.000 -2.047) 2.977 2.726 ( -1.418 0.000 -1.671) 2.192 2.893 ( -2.902 0.000 9.329) 9.770 2.921 ( 2.351 0.000 -3.181) 3.955 2.929 ( -0.780 0.000 -1.934) 2.085 3.025 ( 6.019 0.000 5.581) 8.209 3.067 ( -0.915 0.000 -0.292) 0.960 3.138 ( 0.161 0.000 1.834) 1.841 3.165 ( -0.706 0.000 -2.975) 3.058 3.237 ( -1.006 0.000 0.030) 1.007 3.272 ( -0.245 0.000 1.478) 1.499 3.485 ( 3.532 0.000 0.299) 3.545 3.524 ( -3.818 0.000 2.669) 4.659 3.646 ( 1.984 0.000 0.989) 2.216 3.769 ( -0.272 0.000 -0.500) 0.569 3.807 ( 1.380 0.000 1.024) 1.719 3.987 ( -2.909 0.000 0.406) 2.937 4.054 ( -2.263 0.000 -1.989) 3.013 4.290 ( 1.962 0.000 -0.587) 2.048 4.334 ( 2.417 0.000 3.132) 3.956 4.636 ( 4.715 0.000 1.309) 4.893 4.667 ( -4.416 0.000 -1.078) 4.546 4.763 ( -0.838 0.000 2.689) 2.817 4.788 ( -4.630 0.000 -0.590) 4.667 4.849 ( -3.974 0.000 0.847) 4.063 5.077 ( -6.817 0.000 -2.450) 7.244 5.157 ( -7.183 0.000 -0.680) 7.215 5.304 ( -11.936 0.000 -1.832) 12.076 5.713 ( 5.447 0.000 3.510) 6.480 6.016 ( 7.645 0.000 -2.749) 8.124 6.090 ( -2.422 0.000 -1.662) 2.937 6.129 ( -0.577 0.000 0.700) 0.908 6.246 ( 5.440 0.000 1.043) 5.539 6.564 ( 2.173 0.000 2.909) 3.631 7.051 ( 4.766 0.000 4.708) 6.699 7.231 ( 1.642 0.000 -9.666) 9.805 10.405 ( 0.762 0.000 0.114) 0.771 10.419 ( 0.917 0.000 -0.570) 1.079 10.780 ( -0.468 0.000 -3.948) 3.975 10.975 ( 5.481 0.000 0.353) 5.492 11.758 ( -1.808 0.000 -2.098) 2.770 12.053 ( 1.468 0.000 -0.037) 1.469 12.382 ( 3.273 0.000 0.720) 3.351 12.814 ( 0.022 0.000 3.350) 3.350 13.723 ( 0.169 0.000 1.278) 1.289 13.752 ( -0.157 0.000 1.050) 1.061 14.056 ( -0.662 0.000 0.043) 0.664 14.258 ( -0.413 0.000 0.220) 0.468 14.914 ( -1.318 0.000 0.757) 1.520 15.239 ( -1.566 0.000 -0.828) 1.771 15.320 ( 0.708 0.000 -2.040) 2.159 15.477 ( 0.774 0.000 7.231) 7.272 ======================= Grid point 3 (4/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.000 0.000 -0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 -0.000) 0.000 0.979 ( 0.000 0.000 -0.000) 0.000 1.060 ( 0.000 0.000 -0.000) 0.000 1.123 ( 0.000 0.000 -0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 -0.000) 0.000 1.454 ( -0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 -0.000) 0.000 1.579 ( 0.000 0.000 -0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 -0.000) 0.000 1.796 ( 0.000 0.000 -0.000) 0.000 1.854 ( 0.000 0.000 -0.000) 0.000 1.857 ( -0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 -0.000) 0.000 1.974 ( 0.000 0.000 -0.000) 0.000 1.982 ( -0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 -0.000) 0.000 2.102 ( 0.000 0.000 -0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.207 ( -0.000 0.000 -0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 -0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 -0.000) 0.000 2.715 ( 0.000 0.000 -0.000) 0.000 2.759 ( 0.000 0.000 -0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 -0.000) 0.000 2.936 ( 0.000 0.000 -0.000) 0.000 3.074 ( 0.000 0.000 -0.000) 0.000 3.133 ( 0.000 0.000 -0.000) 0.000 3.133 ( 0.000 0.000 -0.000) 0.000 3.153 ( -0.000 0.000 -0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 -0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 -0.000) 0.000 3.831 ( 0.000 0.000 -0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.363 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.722 ( -0.000 0.000 0.000) 0.000 4.724 ( 0.000 0.000 -0.000) 0.000 4.725 ( 0.000 0.000 -0.000) 0.000 4.828 ( 0.000 0.000 -0.000) 0.000 5.050 ( 0.000 0.000 -0.000) 0.000 5.068 ( 0.000 0.000 -0.000) 0.000 5.106 ( 0.000 0.000 -0.000) 0.000 5.777 ( 0.000 0.000 -0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 -0.000) 0.000 6.143 ( 0.000 0.000 -0.000) 0.000 6.306 ( 0.000 0.000 -0.000) 0.000 6.587 ( 0.000 0.000 0.000) 0.000 7.103 ( 0.000 0.000 -0.000) 0.000 7.244 ( 0.000 0.000 0.000) 0.000 10.417 ( 0.000 0.000 0.000) 0.000 10.429 ( 0.000 0.000 0.000) 0.000 10.771 ( 0.000 0.000 -0.000) 0.000 11.035 ( 0.000 0.000 -0.000) 0.000 11.739 ( 0.000 0.000 -0.000) 0.000 12.070 ( 0.000 0.000 -0.000) 0.000 12.419 ( 0.000 0.000 -0.000) 0.000 12.817 ( 0.000 0.000 0.000) 0.000 13.725 ( 0.000 0.000 -0.000) 0.000 13.751 ( 0.000 0.000 0.000) 0.000 14.048 ( 0.000 0.000 -0.000) 0.000 14.254 ( 0.000 0.000 0.000) 0.000 14.900 ( 0.000 0.000 -0.000) 0.000 15.221 ( 0.000 0.000 0.000) 0.000 15.325 ( 0.000 0.000 0.000) 0.000 15.490 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( 0.000 11.495 0.000) 11.495 0.330 ( 0.000 15.811 0.000) 15.811 0.577 ( 0.000 27.894 0.000) 27.894 1.105 ( 0.000 4.760 0.000) 4.760 1.144 ( 0.000 4.096 0.000) 4.096 1.174 ( 0.000 -0.275 0.000) 0.275 1.252 ( 0.000 2.709 0.000) 2.709 1.324 ( 0.000 -3.609 0.000) 3.609 1.370 ( 0.000 1.637 0.000) 1.637 1.413 ( 0.000 7.547 0.000) 7.547 1.472 ( 0.000 -2.111 0.000) 2.111 1.514 ( 0.000 -2.438 0.000) 2.438 1.621 ( 0.000 0.308 0.000) 0.308 1.638 ( 0.000 -0.792 0.000) 0.792 1.715 ( 0.000 -0.836 0.000) 0.836 1.788 ( 0.000 4.027 0.000) 4.027 1.829 ( 0.000 -0.822 0.000) 0.822 1.903 ( 0.000 2.366 0.000) 2.366 1.922 ( 0.000 -2.906 0.000) 2.906 2.009 ( 0.000 2.320 0.000) 2.320 2.054 ( 0.000 -5.899 0.000) 5.899 2.104 ( 0.000 2.090 0.000) 2.090 2.224 ( 0.000 -0.847 0.000) 0.847 2.226 ( 0.000 -4.266 0.000) 4.266 2.293 ( 0.000 0.550 0.000) 0.550 2.339 ( 0.000 1.523 0.000) 1.523 2.389 ( 0.000 0.371 0.000) 0.371 2.475 ( 0.000 -4.187 0.000) 4.187 2.534 ( 0.000 -0.218 0.000) 0.218 2.559 ( 0.000 0.654 0.000) 0.654 2.609 ( 0.000 1.679 0.000) 1.679 2.632 ( 0.000 2.992 0.000) 2.992 2.737 ( 0.000 -0.541 0.000) 0.541 2.797 ( 0.000 -5.364 0.000) 5.364 2.906 ( 0.000 -0.054 0.000) 0.054 2.909 ( 0.000 -2.605 0.000) 2.605 2.995 ( 0.000 -1.921 0.000) 1.921 3.013 ( 0.000 -1.936 0.000) 1.936 3.086 ( 0.000 2.933 0.000) 2.933 3.106 ( 0.000 -4.361 0.000) 4.361 3.229 ( 0.000 5.290 0.000) 5.290 3.265 ( 0.000 -1.206 0.000) 1.206 3.285 ( 0.000 0.990 0.000) 0.990 3.416 ( 0.000 -1.492 0.000) 1.492 3.509 ( 0.000 -2.915 0.000) 2.915 3.686 ( 0.000 -0.072 0.000) 0.072 3.740 ( 0.000 -1.961 0.000) 1.961 3.742 ( 0.000 -2.173 0.000) 2.173 4.092 ( 0.000 -1.323 0.000) 1.323 4.119 ( 0.000 -1.983 0.000) 1.983 4.192 ( 0.000 -4.293 0.000) 4.293 4.208 ( 0.000 -0.525 0.000) 0.525 4.579 ( 0.000 3.873 0.000) 3.873 4.677 ( 0.000 3.540 0.000) 3.540 4.901 ( 0.000 -0.291 0.000) 0.291 4.931 ( 0.000 0.390 0.000) 0.390 5.044 ( 0.000 -1.059 0.000) 1.059 5.184 ( 0.000 -5.130 0.000) 5.130 5.384 ( 0.000 1.784 0.000) 1.784 5.470 ( 0.000 -4.822 0.000) 4.822 5.659 ( 0.000 1.787 0.000) 1.787 5.683 ( 0.000 1.447 0.000) 1.447 5.895 ( 0.000 12.091 0.000) 12.091 6.218 ( 0.000 -8.828 0.000) 8.828 6.251 ( 0.000 -3.644 0.000) 3.644 6.590 ( 0.000 5.875 0.000) 5.875 6.685 ( 0.000 8.690 0.000) 8.690 7.545 ( 0.000 -3.347 0.000) 3.347 10.379 ( 0.000 -0.882 0.000) 0.882 10.410 ( 0.000 -2.505 0.000) 2.505 10.720 ( 0.000 -0.447 0.000) 0.447 10.762 ( 0.000 1.429 0.000) 1.429 11.453 ( 0.000 -0.859 0.000) 0.859 12.010 ( 0.000 0.081 0.000) 0.081 12.134 ( 0.000 -6.900 0.000) 6.900 12.228 ( 0.000 -0.902 0.000) 0.902 13.739 ( 0.000 3.142 0.000) 3.142 13.804 ( 0.000 4.147 0.000) 4.147 14.324 ( 0.000 4.787 0.000) 4.787 14.904 ( 0.000 -0.748 0.000) 0.748 15.041 ( 0.000 -1.628 0.000) 1.628 15.234 ( 0.000 -5.872 0.000) 5.872 15.320 ( 0.000 2.763 0.000) 2.763 15.398 ( 0.000 1.937 0.000) 1.937 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.17 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 10.288 9.116 1.371) 13.814 0.477 ( 12.087 10.458 -1.291) 16.035 0.787 ( 15.882 14.833 5.138) 22.330 0.967 ( -7.204 1.616 3.970) 8.383 1.172 ( 1.449 3.804 -0.674) 4.126 1.206 ( 1.784 5.343 -1.066) 5.733 1.273 ( -1.826 1.170 1.842) 2.845 1.322 ( 1.183 5.244 -1.986) 5.731 1.364 ( 1.911 1.252 0.575) 2.356 1.396 ( -2.405 0.660 -0.198) 2.502 1.479 ( -2.424 2.998 -4.942) 6.267 1.562 ( 4.026 -1.127 -3.290) 5.320 1.617 ( 2.690 -2.774 2.734) 4.733 1.627 ( -1.410 -1.565 0.881) 2.283 1.731 ( -0.017 0.262 3.865) 3.874 1.792 ( 0.826 3.938 -1.986) 4.487 1.839 ( 0.735 -3.026 -0.725) 3.197 1.884 ( 1.012 0.120 -0.280) 1.057 1.928 ( 0.879 1.351 1.206) 2.013 2.008 ( -2.986 -2.743 0.270) 4.063 2.023 ( -0.731 2.637 -4.327) 5.119 2.120 ( 0.299 -2.828 2.012) 3.483 2.153 ( -1.208 -2.715 0.721) 3.058 2.248 ( -1.846 1.620 -2.398) 3.433 2.306 ( 0.356 -5.180 -4.098) 6.615 2.316 ( 1.521 0.552 2.768) 3.206 2.442 ( -6.034 -0.926 4.138) 7.375 2.456 ( -2.829 0.341 1.121) 3.062 2.503 ( 1.932 2.014 2.247) 3.583 2.522 ( 0.905 -0.176 -3.189) 3.320 2.592 ( 1.534 -1.341 -2.882) 3.529 2.682 ( -2.302 -1.384 -6.366) 6.910 2.738 ( 3.918 2.488 -0.855) 4.719 2.814 ( -0.003 -3.358 0.874) 3.470 2.843 ( -5.097 -0.863 7.786) 9.345 2.928 ( -1.756 2.435 2.736) 4.062 2.972 ( -1.570 -0.310 -3.715) 4.045 2.993 ( -0.206 -1.162 -0.492) 1.278 3.087 ( 2.637 -2.150 -3.701) 5.027 3.104 ( -6.465 0.857 3.410) 7.359 3.198 ( 2.616 -3.652 2.926) 5.361 3.229 ( -1.200 2.426 -0.285) 2.721 3.285 ( -4.431 0.608 2.118) 4.949 3.375 ( 4.042 0.200 -2.209) 4.610 3.558 ( 1.910 -2.407 -0.553) 3.122 3.621 ( -4.206 0.547 1.557) 4.518 3.738 ( 0.635 -2.767 -0.559) 2.894 3.774 ( 1.277 -1.256 1.414) 2.282 4.011 ( -4.275 -2.348 1.327) 5.055 4.104 ( -1.515 -1.783 -0.859) 2.492 4.211 ( 0.849 -2.258 -1.053) 2.632 4.250 ( 2.193 -2.914 4.272) 5.617 4.578 ( 1.686 2.761 1.502) 3.567 4.781 ( 0.120 1.908 7.356) 7.601 4.807 ( -3.915 1.159 4.188) 5.849 4.871 ( -5.156 -1.259 -1.760) 5.591 4.966 ( -5.039 -2.316 -1.628) 5.780 5.257 ( -4.038 1.220 -0.323) 4.230 5.358 ( -9.889 0.243 -5.337) 11.240 5.397 ( 3.608 -8.020 -1.087) 8.861 5.602 ( 1.137 1.643 4.496) 4.920 5.778 ( 4.769 -1.330 0.913) 5.034 5.980 ( 0.139 -2.461 -6.529) 6.979 6.153 ( 5.867 3.978 2.327) 7.461 6.251 ( -1.774 -3.217 -1.382) 3.925 6.645 ( -0.569 11.622 2.266) 11.855 6.831 ( 12.535 -0.729 5.704) 13.791 7.395 ( -5.478 6.960 -13.156) 15.860 10.378 ( 0.551 -1.469 -0.155) 1.576 10.392 ( -0.467 -1.375 -0.451) 1.521 10.791 ( 3.966 0.312 -1.238) 4.167 10.845 ( 5.020 0.938 -6.497) 8.264 11.709 ( 7.197 -9.344 1.722) 11.919 12.040 ( 1.685 1.712 1.591) 2.881 12.139 ( 5.412 -15.669 7.065) 18.020 12.373 ( 8.862 -10.233 1.220) 13.592 13.744 ( 0.399 2.873 0.616) 2.966 13.792 ( -0.831 3.906 -0.247) 4.001 14.309 ( -1.239 4.265 -0.461) 4.465 14.581 ( -18.855 19.699 -5.809) 27.880 14.947 ( -1.884 -0.134 0.878) 2.083 15.214 ( -1.807 -5.031 3.724) 6.515 15.324 ( 1.086 1.298 -2.666) 3.158 15.462 ( 1.408 1.179 11.616) 11.760 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 7.050 12.411 1.222) 14.325 0.766 ( 12.527 4.220 -1.363) 13.289 0.863 ( -0.462 2.721 -1.762) 3.274 1.018 ( 1.170 2.187 0.356) 2.506 1.149 ( -5.441 1.491 8.905) 10.542 1.219 ( 0.905 6.184 -1.584) 6.447 1.306 ( -0.806 0.519 -1.730) 1.978 1.321 ( -4.293 3.283 0.981) 5.493 1.400 ( 9.961 7.199 -0.588) 12.304 1.422 ( 2.992 3.192 -1.833) 4.743 1.433 ( 3.865 2.275 -1.104) 4.619 1.551 ( -3.797 -2.237 -2.026) 4.850 1.640 ( 2.161 1.953 1.810) 3.430 1.695 ( 1.946 0.371 5.142) 5.511 1.741 ( 1.939 -2.204 1.585) 3.336 1.810 ( -1.948 -2.697 -2.447) 4.130 1.841 ( 2.358 -0.145 -3.006) 3.823 1.907 ( -3.045 1.544 -2.009) 3.961 1.936 ( 1.655 0.225 0.131) 1.675 1.996 ( 3.296 0.703 0.849) 3.475 2.031 ( 0.549 -0.543 -3.545) 3.628 2.122 ( 1.339 -1.939 -0.135) 2.360 2.143 ( -1.181 0.567 1.201) 1.777 2.226 ( -7.457 0.441 3.546) 8.269 2.234 ( -0.114 0.738 2.558) 2.665 2.298 ( -1.190 -4.632 -3.736) 6.069 2.368 ( -1.244 -0.760 3.289) 3.597 2.390 ( -1.173 -0.373 1.584) 2.006 2.522 ( -2.863 1.452 -1.691) 3.628 2.577 ( -3.576 -1.050 -0.574) 3.771 2.589 ( 1.811 1.558 -2.842) 3.713 2.625 ( -4.862 3.733 -4.836) 7.807 2.690 ( 2.662 -1.084 -1.354) 3.177 2.742 ( -2.411 -0.323 -1.045) 2.647 2.884 ( 1.935 -3.295 0.331) 3.836 2.899 ( -1.076 -0.425 3.991) 4.156 2.933 ( -1.464 0.918 -2.009) 2.650 2.983 ( -0.902 -1.448 -0.357) 1.743 3.059 ( 1.745 -3.398 4.063) 5.576 3.109 ( -0.151 0.227 -0.664) 0.718 3.204 ( -0.224 -1.537 1.593) 2.225 3.245 ( 0.758 2.120 -2.357) 3.260 3.251 ( -0.554 -1.015 3.496) 3.683 3.448 ( 2.575 -1.953 -0.256) 3.242 3.530 ( -3.380 0.199 2.229) 4.054 3.584 ( 0.107 -5.483 0.187) 5.488 3.754 ( 0.790 -1.891 -0.935) 2.253 3.800 ( 1.008 -1.092 1.651) 2.221 3.935 ( -2.541 -3.091 0.919) 4.106 4.049 ( -3.138 -1.429 -2.073) 4.024 4.239 ( 1.529 -4.461 -0.699) 4.767 4.301 ( 1.895 -3.397 1.807) 4.289 4.619 ( -0.101 0.587 0.382) 0.708 4.700 ( -0.800 -1.309 0.928) 1.793 4.756 ( -2.970 0.490 -1.266) 3.266 4.813 ( -2.884 3.820 1.267) 4.952 4.874 ( -2.318 0.493 2.199) 3.233 5.117 ( -6.263 3.749 -2.427) 7.692 5.148 ( -6.436 0.543 -0.446) 6.474 5.327 ( -9.455 0.807 -0.591) 9.508 5.719 ( 7.497 -0.580 2.492) 7.922 5.851 ( 3.436 -6.760 -0.961) 7.644 6.023 ( 1.312 -7.857 -1.162) 8.050 6.145 ( -3.013 -0.611 -2.189) 3.774 6.332 ( 5.430 7.906 1.606) 9.724 6.696 ( 3.790 11.107 0.417) 11.743 7.026 ( 4.949 -1.853 4.988) 7.267 7.324 ( -0.856 6.038 -6.938) 9.237 10.395 ( 1.088 -0.962 0.281) 1.479 10.404 ( 0.968 -1.148 -0.873) 1.737 10.809 ( -0.181 2.768 -2.772) 3.921 10.974 ( 5.320 -0.305 -0.162) 5.331 11.732 ( -0.991 -2.550 -1.753) 3.249 12.076 ( 1.580 2.185 -0.154) 2.701 12.283 ( 4.965 -12.827 3.625) 14.224 12.527 ( 4.758 -16.072 1.667) 16.844 13.756 ( 0.552 2.703 1.197) 3.008 13.777 ( -0.459 3.087 -0.792) 3.219 14.277 ( -1.727 5.085 -0.913) 5.447 14.316 ( -6.572 14.391 -0.264) 15.823 14.916 ( -1.111 0.186 0.741) 1.349 15.179 ( -1.457 -4.704 0.609) 4.962 15.345 ( 1.015 1.572 -2.501) 3.123 15.492 ( 0.510 1.094 5.881) 6.004 ======================= Grid point 10 (8/56) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -0.000 12.704 -0.000) 12.704 0.820 ( -0.000 1.469 0.000) 1.469 0.999 ( -0.000 4.035 -0.000) 4.035 1.055 ( -0.000 5.386 0.000) 5.386 1.058 ( 0.000 0.225 -0.000) 0.225 1.166 ( 0.000 4.055 -0.000) 4.055 1.213 ( -0.000 2.947 0.000) 2.947 1.309 ( -0.000 2.737 0.000) 2.737 1.446 ( -0.000 -2.503 -0.000) 2.503 1.496 ( -0.000 4.219 0.000) 4.219 1.499 ( 0.000 3.951 -0.000) 3.951 1.597 ( -0.000 1.618 -0.000) 1.618 1.658 ( 0.000 -0.969 -0.000) 0.969 1.716 ( 0.000 1.185 -0.000) 1.185 1.776 ( -0.000 -1.584 -0.000) 1.584 1.815 ( 0.000 -1.200 -0.000) 1.200 1.839 ( -0.000 -1.716 0.000) 1.716 1.906 ( 0.000 1.543 0.000) 1.543 1.940 ( -0.000 -2.504 0.000) 2.504 1.994 ( 0.000 1.239 0.000) 1.239 2.056 ( 0.000 2.585 -0.000) 2.585 2.096 ( 0.000 -0.884 -0.000) 0.884 2.123 ( -0.000 2.493 0.000) 2.493 2.179 ( -0.000 -1.141 0.000) 1.141 2.263 ( 0.000 -3.626 0.000) 3.626 2.265 ( -0.000 4.076 -0.000) 4.076 2.370 ( -0.000 -4.503 -0.000) 4.503 2.377 ( 0.000 1.608 0.000) 1.608 2.395 ( 0.000 3.405 -0.000) 3.405 2.504 ( 0.000 1.533 0.000) 1.533 2.601 ( 0.000 1.196 0.000) 1.196 2.640 ( 0.000 2.200 -0.000) 2.200 2.692 ( 0.000 -2.261 -0.000) 2.261 2.773 ( 0.000 -2.108 -0.000) 2.108 2.846 ( 0.000 -1.101 0.000) 1.101 2.905 ( -0.000 -2.978 0.000) 2.978 2.920 ( 0.000 1.196 -0.000) 1.196 3.024 ( -0.000 -4.243 -0.000) 4.243 3.025 ( 0.000 -5.056 -0.000) 5.056 3.140 ( 0.000 -1.821 -0.000) 1.821 3.201 ( 0.000 2.370 0.000) 2.370 3.244 ( 0.000 -2.480 -0.000) 2.480 3.248 ( 0.000 4.353 0.000) 4.353 3.454 ( 0.000 -1.426 0.000) 1.426 3.515 ( 0.000 -1.075 0.000) 1.075 3.583 ( 0.000 -7.099 0.000) 7.099 3.763 ( 0.000 -1.123 -0.000) 1.123 3.816 ( 0.000 -1.928 0.000) 1.928 3.914 ( 0.000 -2.635 0.000) 2.635 3.999 ( 0.000 -2.025 0.000) 2.025 4.256 ( 0.000 -5.127 -0.000) 5.127 4.324 ( 0.000 -3.773 0.000) 3.773 4.599 ( 0.000 -0.549 0.000) 0.549 4.704 ( -0.000 -3.026 -0.000) 3.026 4.754 ( 0.000 1.999 0.000) 1.999 4.758 ( -0.000 2.705 -0.000) 2.705 4.850 ( -0.000 3.923 0.000) 3.923 5.053 ( 0.000 0.082 -0.000) 0.082 5.104 ( 0.000 2.834 0.000) 2.834 5.168 ( 0.000 4.851 -0.000) 4.851 5.809 ( 0.000 2.962 -0.000) 2.962 5.935 ( 0.000 -9.485 -0.000) 9.485 5.975 ( 0.000 -8.884 0.000) 8.884 6.126 ( 0.000 -1.324 0.000) 1.324 6.393 ( 0.000 8.064 -0.000) 8.064 6.747 ( 0.000 12.323 0.000) 12.323 7.075 ( 0.000 -2.591 -0.000) 2.591 7.314 ( 0.000 5.158 0.000) 5.158 10.411 ( -0.000 -0.546 -0.000) 0.546 10.414 ( 0.000 -1.268 0.000) 1.268 10.803 ( 0.000 3.047 -0.000) 3.047 11.032 ( 0.000 -0.388 -0.000) 0.388 11.719 ( 0.000 -1.926 -0.000) 1.926 12.095 ( 0.000 2.325 -0.000) 2.325 12.339 ( 0.000 -10.223 -0.000) 10.223 12.577 ( -0.000 -15.774 0.000) 15.774 13.764 ( -0.000 3.508 -0.000) 3.508 13.772 ( 0.000 1.966 0.000) 1.966 14.235 ( 0.000 13.839 -0.000) 13.839 14.271 ( 0.000 2.012 0.000) 2.012 14.904 ( 0.000 0.371 -0.000) 0.371 15.163 ( 0.000 -4.628 -0.000) 4.628 15.355 ( 0.000 1.891 -0.000) 1.891 15.502 ( 0.000 0.845 0.000) 0.845 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.000 13.862 0.000) 13.862 0.621 ( 0.000 13.174 0.000) 13.174 1.066 ( 0.000 16.447 0.000) 16.447 1.136 ( 0.000 -4.785 0.000) 4.785 1.198 ( 0.000 4.334 0.000) 4.334 1.214 ( 0.000 3.643 0.000) 3.643 1.289 ( 0.000 2.166 0.000) 2.166 1.365 ( 0.000 -0.046 0.000) 0.046 1.366 ( 0.000 7.706 0.000) 7.706 1.480 ( 0.000 -0.237 0.000) 0.237 1.484 ( 0.000 2.325 0.000) 2.325 1.545 ( 0.000 0.945 0.000) 0.945 1.609 ( 0.000 2.915 0.000) 2.915 1.649 ( 0.000 2.064 0.000) 2.064 1.716 ( 0.000 0.418 0.000) 0.418 1.819 ( 0.000 -3.398 0.000) 3.398 1.841 ( 0.000 1.217 0.000) 1.217 1.873 ( 0.000 -1.563 0.000) 1.563 1.903 ( 0.000 -1.377 0.000) 1.377 1.979 ( 0.000 1.800 0.000) 1.800 2.043 ( 0.000 0.577 0.000) 0.577 2.089 ( 0.000 -3.665 0.000) 3.665 2.111 ( 0.000 -6.177 0.000) 6.177 2.280 ( 0.000 -1.922 0.000) 1.922 2.299 ( 0.000 5.644 0.000) 5.644 2.381 ( 0.000 3.278 0.000) 3.278 2.396 ( 0.000 -1.915 0.000) 1.915 2.421 ( 0.000 1.199 0.000) 1.199 2.512 ( 0.000 -0.293 0.000) 0.293 2.556 ( 0.000 -2.339 0.000) 2.339 2.616 ( 0.000 -3.052 0.000) 3.052 2.663 ( 0.000 -6.639 0.000) 6.639 2.691 ( 0.000 1.456 0.000) 1.456 2.726 ( 0.000 -0.316 0.000) 0.316 2.850 ( 0.000 -1.649 0.000) 1.649 2.854 ( 0.000 -3.592 0.000) 3.592 2.951 ( 0.000 -4.346 0.000) 4.346 2.977 ( 0.000 0.290 0.000) 0.290 3.083 ( 0.000 3.263 0.000) 3.263 3.151 ( 0.000 3.135 0.000) 3.135 3.235 ( 0.000 -1.974 0.000) 1.974 3.275 ( 0.000 -1.797 0.000) 1.797 3.320 ( 0.000 0.571 0.000) 0.571 3.368 ( 0.000 -3.618 0.000) 3.618 3.467 ( 0.000 1.290 0.000) 1.290 3.668 ( 0.000 -1.829 0.000) 1.829 3.684 ( 0.000 -3.000 0.000) 3.000 3.716 ( 0.000 -0.581 0.000) 0.581 4.070 ( 0.000 -0.572 0.000) 0.572 4.073 ( 0.000 -2.363 0.000) 2.363 4.103 ( 0.000 -4.067 0.000) 4.067 4.185 ( 0.000 -1.877 0.000) 1.877 4.653 ( 0.000 3.258 0.000) 3.258 4.733 ( 0.000 0.432 0.000) 0.432 4.864 ( 0.000 -0.407 0.000) 0.407 4.944 ( 0.000 0.445 0.000) 0.445 4.983 ( 0.000 -3.874 0.000) 3.874 5.103 ( 0.000 -5.123 0.000) 5.123 5.470 ( 0.000 5.964 0.000) 5.964 5.477 ( 0.000 6.477 0.000) 6.477 5.685 ( 0.000 -1.108 0.000) 1.108 5.711 ( 0.000 3.654 0.000) 3.654 6.052 ( 0.000 -7.905 0.000) 7.905 6.105 ( 0.000 1.793 0.000) 1.793 6.200 ( 0.000 5.011 0.000) 5.011 6.649 ( 0.000 -0.273 0.000) 0.273 6.891 ( 0.000 11.163 0.000) 11.163 7.448 ( 0.000 -6.204 0.000) 6.204 10.356 ( 0.000 -1.248 0.000) 1.248 10.359 ( 0.000 -2.164 0.000) 2.164 10.715 ( 0.000 0.169 0.000) 0.169 10.781 ( 0.000 0.169 0.000) 0.169 11.451 ( 0.000 1.304 0.000) 1.304 11.895 ( 0.000 -10.537 0.000) 10.537 12.084 ( 0.000 1.614 0.000) 1.614 12.204 ( 0.000 -1.489 0.000) 1.489 13.817 ( 0.000 4.278 0.000) 4.278 13.888 ( 0.000 3.530 0.000) 3.530 14.458 ( 0.000 8.250 0.000) 8.250 14.879 ( 0.000 -1.932 0.000) 1.932 15.007 ( 0.000 -1.620 0.000) 1.620 15.103 ( 0.000 -6.764 0.000) 6.764 15.378 ( 0.000 2.606 0.000) 2.606 15.424 ( 0.000 0.793 0.000) 0.793 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.17 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 8.993 9.465 0.118) 13.057 0.701 ( 6.878 10.752 1.994) 12.918 1.005 ( -6.719 1.891 4.383) 8.242 1.120 ( -0.301 8.087 -0.746) 8.127 1.175 ( 5.089 5.788 1.428) 7.838 1.331 ( 2.907 4.442 -2.068) 5.697 1.343 ( 1.964 -0.062 -1.866) 2.710 1.384 ( 3.489 5.592 -2.054) 6.904 1.407 ( 1.926 3.125 0.948) 3.792 1.468 ( 0.922 3.582 -0.337) 3.714 1.528 ( 1.310 1.771 2.495) 3.328 1.564 ( -0.968 3.119 -5.271) 6.201 1.586 ( 0.739 -2.026 0.462) 2.206 1.622 ( -0.023 3.641 -1.956) 4.133 1.721 ( -0.060 -0.910 3.778) 3.887 1.788 ( -2.097 -2.209 -0.854) 3.163 1.833 ( -0.472 -1.356 -0.235) 1.455 1.902 ( -0.467 1.622 -0.682) 1.821 1.907 ( 3.787 -1.666 0.395) 4.157 1.982 ( -0.157 1.792 -0.122) 1.803 2.034 ( -2.114 -4.647 1.974) 5.473 2.080 ( 2.238 -0.207 1.942) 2.970 2.125 ( 0.715 -3.165 0.667) 3.312 2.224 ( -3.546 1.520 -4.647) 6.040 2.277 ( -0.650 0.520 -3.295) 3.398 2.358 ( -1.074 2.320 1.343) 2.888 2.416 ( -3.111 -0.940 2.969) 4.402 2.435 ( -2.109 -2.098 1.408) 3.291 2.507 ( 2.159 -2.454 2.184) 3.931 2.535 ( -4.961 0.696 -0.358) 5.022 2.567 ( 3.823 1.498 -0.219) 4.112 2.659 ( -1.362 -2.193 -3.537) 4.379 2.741 ( 3.949 -4.652 3.733) 7.153 2.763 ( -2.748 -2.214 2.432) 4.286 2.811 ( 2.216 1.349 -4.291) 5.015 2.902 ( 2.336 -3.906 -2.428) 5.159 2.934 ( 0.118 -4.001 -0.639) 4.053 3.007 ( -2.781 1.920 -5.465) 6.425 3.091 ( 2.104 3.168 5.702) 6.854 3.113 ( -4.795 -1.155 1.157) 5.066 3.131 ( -4.261 1.141 3.879) 5.874 3.260 ( -3.000 -1.865 -2.005) 4.062 3.307 ( -2.387 0.690 -1.242) 2.778 3.365 ( 3.674 -1.790 0.433) 4.109 3.494 ( 0.496 -1.703 0.561) 1.860 3.629 ( -4.059 -0.377 0.807) 4.156 3.676 ( -0.091 -3.025 -0.490) 3.066 3.739 ( 1.643 -1.803 1.320) 2.774 3.980 ( -4.821 -1.162 0.816) 5.026 4.056 ( -1.369 -1.865 -0.838) 2.460 4.156 ( 1.206 -3.730 -1.328) 4.139 4.178 ( 0.212 -3.196 0.569) 3.253 4.644 ( -0.020 2.847 2.522) 3.803 4.741 ( -4.982 -4.507 0.589) 6.744 4.840 ( 0.001 -0.221 3.777) 3.784 4.872 ( -4.301 1.079 0.077) 4.434 4.920 ( -2.049 0.875 -0.263) 2.243 5.187 ( 3.839 -8.714 -0.653) 9.545 5.384 ( -3.186 8.814 -0.742) 9.401 5.441 ( -10.578 4.603 -2.982) 11.915 5.636 ( -0.874 1.022 2.098) 2.492 5.763 ( 6.335 0.846 0.363) 6.401 5.950 ( -7.789 -2.072 -6.863) 10.586 6.091 ( 0.977 -7.515 1.038) 7.649 6.340 ( 9.702 9.625 1.879) 13.795 6.792 ( 7.651 -1.082 0.143) 7.728 6.906 ( 2.761 10.830 4.434) 12.023 7.421 ( -1.509 -3.011 -4.958) 5.994 10.351 ( 0.412 -1.105 -0.063) 1.181 10.363 ( 0.511 -1.351 -0.521) 1.536 10.799 ( 6.207 0.398 0.915) 6.287 10.857 ( 4.716 0.243 -3.926) 6.141 11.555 ( 7.861 -4.644 2.580) 9.488 11.865 ( -1.464 -11.399 2.429) 11.746 12.094 ( 1.403 2.805 0.090) 3.137 12.268 ( 4.602 -3.391 -0.331) 5.726 13.816 ( -0.088 3.929 -0.018) 3.930 13.874 ( -1.137 3.511 0.359) 3.708 14.430 ( -2.303 7.616 -0.842) 8.001 14.772 ( -9.820 2.543 -5.226) 11.411 14.948 ( -2.021 0.262 -0.521) 2.104 15.100 ( -1.102 -5.990 3.956) 7.263 15.361 ( 0.146 2.328 -0.937) 2.513 15.471 ( 1.856 -0.316 4.576) 4.948 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 10.268 7.570 0.562) 12.769 0.858 ( 4.156 4.620 -0.567) 6.240 0.963 ( 5.209 6.690 3.223) 9.071 1.097 ( -1.867 3.704 3.816) 5.637 1.217 ( -3.272 5.699 1.725) 6.794 1.337 ( 0.845 3.926 -5.160) 6.538 1.357 ( -4.100 5.822 -4.416) 8.379 1.399 ( -2.202 2.780 -0.003) 3.547 1.455 ( 0.961 1.658 -0.478) 1.975 1.480 ( 3.345 2.939 1.350) 4.653 1.529 ( -0.487 0.869 -2.716) 2.893 1.565 ( 4.305 6.259 -1.553) 7.754 1.648 ( 4.178 -2.805 0.582) 5.066 1.701 ( -0.849 0.080 0.517) 0.997 1.716 ( 4.859 -0.461 0.344) 4.893 1.759 ( -0.611 -0.083 3.041) 3.103 1.850 ( -0.024 0.439 -0.626) 0.765 1.887 ( 1.033 -3.396 -0.507) 3.586 1.944 ( -2.281 1.913 -0.149) 2.981 1.989 ( 2.027 -0.634 0.950) 2.327 2.025 ( 0.313 -4.661 0.854) 4.749 2.109 ( -0.965 4.134 -2.534) 4.944 2.151 ( 2.282 -2.100 3.889) 4.974 2.200 ( 1.977 -0.983 -3.689) 4.299 2.263 ( -2.228 1.631 4.931) 5.651 2.277 ( -3.687 1.173 1.556) 4.170 2.367 ( 1.376 0.489 -0.441) 1.525 2.396 ( -2.573 2.570 -0.925) 3.752 2.508 ( 2.596 -3.236 -1.751) 4.503 2.535 ( -2.265 -2.016 3.287) 4.472 2.606 ( 0.327 0.033 -2.693) 2.713 2.661 ( 0.915 -1.656 0.979) 2.131 2.696 ( -5.520 1.853 -2.126) 6.199 2.739 ( -2.578 0.195 0.460) 2.626 2.826 ( -0.714 -1.756 -2.161) 2.874 2.864 ( -0.623 -2.757 -0.345) 2.848 2.926 ( 0.295 -2.388 -2.714) 3.627 2.967 ( -6.813 1.851 1.708) 7.263 3.036 ( -1.222 0.135 0.524) 1.337 3.057 ( 0.956 -5.574 -1.907) 5.969 3.158 ( 1.497 -1.471 5.047) 5.466 3.245 ( 1.970 1.071 -0.758) 2.367 3.280 ( -0.129 -0.877 -1.198) 1.490 3.431 ( 1.874 -0.273 1.248) 2.268 3.475 ( -1.973 -3.344 1.366) 4.116 3.531 ( -4.221 -0.186 0.840) 4.308 3.688 ( 1.275 -4.302 -0.859) 4.569 3.759 ( -0.294 -2.972 1.209) 3.222 3.903 ( -1.849 -0.009 1.147) 2.176 4.010 ( -2.904 -1.499 -1.627) 3.651 4.147 ( -0.504 -4.333 -1.947) 4.777 4.207 ( 1.330 -5.600 0.598) 5.787 4.616 ( -4.256 -2.715 -0.947) 5.136 4.642 ( -1.108 -1.966 2.004) 3.018 4.799 ( -0.775 1.963 -1.971) 2.888 4.828 ( -1.096 -0.137 1.157) 1.599 4.940 ( 1.361 5.167 3.852) 6.587 5.149 ( -7.232 -0.604 -0.400) 7.268 5.224 ( -5.729 4.860 -0.708) 7.546 5.317 ( -4.692 -0.638 0.677) 4.783 5.667 ( 4.450 -2.092 -0.899) 4.998 5.823 ( -1.053 -1.520 -4.310) 4.690 5.894 ( 1.877 -1.586 2.042) 3.195 6.109 ( 0.466 -2.528 -0.715) 2.668 6.512 ( 5.605 9.454 1.455) 11.086 6.908 ( 5.281 5.000 -4.300) 8.448 7.001 ( 2.611 3.294 7.264) 8.393 7.392 ( -0.551 0.198 -3.732) 3.777 10.374 ( 1.344 -0.856 -0.096) 1.597 10.383 ( 1.204 -0.877 -0.485) 1.566 10.877 ( 0.906 3.594 -1.218) 3.902 10.962 ( 4.995 -0.698 -0.497) 5.068 11.661 ( 1.244 -4.116 -0.997) 4.414 11.919 ( 5.452 -17.449 3.284) 18.574 12.133 ( 1.792 3.300 0.546) 3.795 12.358 ( 3.344 -4.808 -0.198) 5.860 13.817 ( 0.211 3.191 0.172) 3.203 13.850 ( -0.934 3.391 0.196) 3.522 14.374 ( -2.440 6.173 -0.662) 6.671 14.558 ( -7.918 7.404 -2.501) 11.125 14.922 ( -0.759 0.491 0.574) 1.071 15.075 ( -1.220 -5.322 1.306) 5.614 15.377 ( 1.077 1.753 -1.518) 2.557 15.500 ( 0.522 -0.555 3.466) 3.549 ======================= Grid point 17 (12/56) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.000 5.494 -0.000) 5.494 0.924 ( 0.000 11.610 0.000) 11.610 1.078 ( 0.000 3.273 -0.000) 3.273 1.079 ( -0.000 1.784 0.000) 1.784 1.171 ( -0.000 6.480 -0.000) 6.480 1.272 ( 0.000 5.945 0.000) 5.945 1.293 ( -0.000 4.025 -0.000) 4.025 1.396 ( 0.000 -1.259 -0.000) 1.259 1.410 ( -0.000 7.525 0.000) 7.525 1.560 ( 0.000 1.404 -0.000) 1.404 1.571 ( -0.000 0.988 0.000) 0.988 1.629 ( 0.000 -2.696 0.000) 2.696 1.656 ( -0.000 4.879 -0.000) 4.879 1.715 ( 0.000 -1.453 -0.000) 1.453 1.722 ( -0.000 -3.533 0.000) 3.533 1.792 ( 0.000 -1.609 -0.000) 1.609 1.829 ( -0.000 0.588 0.000) 0.588 1.907 ( 0.000 0.225 -0.000) 0.225 1.928 ( 0.000 0.516 0.000) 0.516 2.006 ( 0.000 -0.503 0.000) 0.503 2.065 ( 0.000 -1.197 0.000) 1.197 2.065 ( -0.000 1.337 -0.000) 1.337 2.198 ( 0.000 -2.306 -0.000) 2.306 2.211 ( -0.000 3.379 0.000) 3.379 2.245 ( -0.000 -4.505 -0.000) 4.505 2.254 ( -0.000 4.850 -0.000) 4.850 2.372 ( -0.000 3.849 -0.000) 3.849 2.377 ( 0.000 -0.516 0.000) 0.516 2.478 ( -0.000 4.199 -0.000) 4.199 2.510 ( 0.000 0.721 0.000) 0.721 2.636 ( -0.000 -3.176 -0.000) 3.176 2.652 ( -0.000 1.945 0.000) 1.945 2.674 ( 0.000 -0.623 0.000) 0.623 2.697 ( 0.000 -1.932 -0.000) 1.932 2.805 ( 0.000 -2.548 -0.000) 2.548 2.830 ( -0.000 -4.591 -0.000) 4.591 2.906 ( 0.000 -1.767 0.000) 1.767 2.939 ( -0.000 -3.175 -0.000) 3.175 2.987 ( 0.000 0.709 -0.000) 0.709 3.076 ( 0.000 -4.340 -0.000) 4.340 3.186 ( 0.000 -3.214 -0.000) 3.214 3.278 ( -0.000 3.597 0.000) 3.597 3.288 ( 0.000 -1.073 0.000) 1.073 3.436 ( 0.000 -0.151 -0.000) 0.151 3.447 ( -0.000 -3.996 0.000) 3.996 3.491 ( 0.000 -1.065 0.000) 1.065 3.715 ( 0.000 -3.554 -0.000) 3.554 3.740 ( -0.000 -5.185 0.000) 5.185 3.904 ( 0.000 1.744 -0.000) 1.744 3.956 ( 0.000 -1.610 0.000) 1.610 4.140 ( 0.000 -5.723 -0.000) 5.723 4.223 ( 0.000 -5.952 -0.000) 5.952 4.577 ( -0.000 -1.997 0.000) 1.997 4.620 ( 0.000 -4.381 -0.000) 4.381 4.801 ( 0.000 2.667 0.000) 2.667 4.821 ( 0.000 3.011 -0.000) 3.011 4.957 ( 0.000 5.477 0.000) 5.477 5.050 ( 0.000 -0.155 -0.000) 0.155 5.160 ( 0.000 2.628 0.000) 2.628 5.249 ( -0.000 2.518 -0.000) 2.518 5.764 ( -0.000 -6.612 -0.000) 6.612 5.785 ( 0.000 -6.948 0.000) 6.948 5.907 ( 0.000 4.645 -0.000) 4.645 6.113 ( 0.000 -0.534 0.000) 0.534 6.573 ( 0.000 9.216 -0.000) 9.216 6.999 ( 0.000 12.142 -0.000) 12.142 7.002 ( -0.000 -4.692 0.000) 4.692 7.385 ( 0.000 1.126 0.000) 1.126 10.391 ( 0.000 -0.864 -0.000) 0.864 10.399 ( 0.000 -0.657 0.000) 0.657 10.881 ( 0.000 4.359 -0.000) 4.359 11.017 ( 0.000 -0.945 -0.000) 0.945 11.667 ( 0.000 -2.983 -0.000) 2.983 11.994 ( -0.000 -18.842 0.000) 18.842 12.155 ( 0.000 3.494 -0.000) 3.494 12.396 ( -0.000 -5.194 -0.000) 5.194 13.821 ( -0.000 2.715 -0.000) 2.715 13.839 ( 0.000 3.384 0.000) 3.384 14.344 ( 0.000 5.329 0.000) 5.329 14.468 ( -0.000 8.124 -0.000) 8.124 14.914 ( 0.000 0.622 -0.000) 0.622 15.062 ( 0.000 -5.111 -0.000) 5.111 15.389 ( 0.000 1.673 -0.000) 1.673 15.508 ( -0.000 -0.554 0.000) 0.554 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 13.955 0.000) 13.955 0.853 ( 0.000 10.096 0.000) 10.096 0.992 ( 0.000 -10.040 0.000) 10.040 1.034 ( 0.000 -8.510 0.000) 8.510 1.281 ( 0.000 3.601 0.000) 3.601 1.308 ( 0.000 1.593 0.000) 1.593 1.394 ( 0.000 2.143 0.000) 2.143 1.436 ( 0.000 -1.520 0.000) 1.520 1.494 ( 0.000 10.194 0.000) 10.194 1.524 ( 0.000 2.653 0.000) 2.653 1.537 ( 0.000 1.877 0.000) 1.877 1.551 ( 0.000 2.537 0.000) 2.537 1.681 ( 0.000 2.113 0.000) 2.113 1.686 ( 0.000 1.161 0.000) 1.161 1.714 ( 0.000 -0.237 0.000) 0.237 1.736 ( 0.000 -2.692 0.000) 2.692 1.822 ( 0.000 -1.937 0.000) 1.937 1.841 ( 0.000 -1.977 0.000) 1.977 1.913 ( 0.000 0.938 0.000) 0.938 1.970 ( 0.000 -5.016 0.000) 5.016 2.047 ( 0.000 2.024 0.000) 2.024 2.069 ( 0.000 -0.097 0.000) 0.097 2.085 ( 0.000 6.332 0.000) 6.332 2.226 ( 0.000 -4.473 0.000) 4.473 2.333 ( 0.000 0.057 0.000) 0.057 2.366 ( 0.000 -0.193 0.000) 0.193 2.398 ( 0.000 -7.354 0.000) 7.354 2.400 ( 0.000 -2.191 0.000) 2.191 2.509 ( 0.000 2.643 0.000) 2.643 2.520 ( 0.000 0.995 0.000) 0.995 2.581 ( 0.000 -3.827 0.000) 3.827 2.596 ( 0.000 -1.332 0.000) 1.332 2.651 ( 0.000 5.356 0.000) 5.356 2.810 ( 0.000 -5.728 0.000) 5.728 2.812 ( 0.000 5.881 0.000) 5.881 2.862 ( 0.000 -1.244 0.000) 1.244 2.863 ( 0.000 1.764 0.000) 1.764 2.947 ( 0.000 -4.316 0.000) 4.316 3.168 ( 0.000 3.661 0.000) 3.661 3.206 ( 0.000 2.328 0.000) 2.328 3.209 ( 0.000 1.025 0.000) 1.025 3.230 ( 0.000 -2.471 0.000) 2.471 3.270 ( 0.000 -3.256 0.000) 3.256 3.280 ( 0.000 -4.469 0.000) 4.469 3.548 ( 0.000 4.389 0.000) 4.389 3.619 ( 0.000 -2.987 0.000) 2.987 3.654 ( 0.000 0.557 0.000) 0.557 3.691 ( 0.000 -2.105 0.000) 2.105 4.032 ( 0.000 -1.438 0.000) 1.438 4.033 ( 0.000 -1.745 0.000) 1.745 4.093 ( 0.000 1.916 0.000) 1.916 4.139 ( 0.000 -2.487 0.000) 2.487 4.698 ( 0.000 0.992 0.000) 0.992 4.710 ( 0.000 -1.014 0.000) 1.014 4.908 ( 0.000 3.002 0.000) 3.002 4.925 ( 0.000 0.211 0.000) 0.211 4.952 ( 0.000 -0.975 0.000) 0.975 4.989 ( 0.000 -5.222 0.000) 5.222 5.578 ( 0.000 4.269 0.000) 4.269 5.640 ( 0.000 -0.290 0.000) 0.290 5.667 ( 0.000 7.796 0.000) 7.796 5.797 ( 0.000 1.853 0.000) 1.853 5.910 ( 0.000 -3.625 0.000) 3.625 6.001 ( 0.000 -7.209 0.000) 7.209 6.404 ( 0.000 10.498 0.000) 10.498 6.579 ( 0.000 -6.522 0.000) 6.522 7.110 ( 0.000 10.445 0.000) 10.445 7.300 ( 0.000 -8.536 0.000) 8.536 10.331 ( 0.000 -0.576 0.000) 0.576 10.334 ( 0.000 -0.759 0.000) 0.759 10.731 ( 0.000 1.421 0.000) 1.421 10.765 ( 0.000 -1.608 0.000) 1.608 11.523 ( 0.000 5.984 0.000) 5.984 11.684 ( 0.000 -9.798 0.000) 9.798 12.126 ( 0.000 2.281 0.000) 2.281 12.169 ( 0.000 -1.978 0.000) 1.978 13.894 ( 0.000 3.060 0.000) 3.060 13.926 ( 0.000 0.121 0.000) 0.121 14.637 ( 0.000 9.254 0.000) 9.254 14.802 ( 0.000 -6.434 0.000) 6.434 14.983 ( 0.000 -0.633 0.000) 0.633 14.998 ( 0.000 -2.848 0.000) 2.848 15.417 ( 0.000 1.298 0.000) 1.298 15.431 ( 0.000 -0.130 0.000) 0.130 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.17 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 3.165 9.706 0.892) 10.248 0.867 ( 1.385 3.265 2.742) 4.483 1.006 ( 1.121 -0.773 2.934) 3.235 1.069 ( 3.034 -4.275 2.450) 5.786 1.304 ( 1.359 1.243 -2.979) 3.502 1.336 ( 2.027 -0.335 -2.321) 3.100 1.436 ( 2.901 2.637 -0.747) 3.991 1.471 ( 2.863 -0.618 0.520) 2.975 1.502 ( 1.091 8.660 -3.208) 9.299 1.524 ( 1.524 4.096 1.356) 4.576 1.558 ( 1.431 0.505 0.371) 1.563 1.584 ( 1.841 1.351 -1.435) 2.697 1.638 ( -3.342 1.943 -3.585) 5.272 1.683 ( -0.394 1.621 -0.516) 1.746 1.700 ( -2.870 -2.566 -2.832) 4.779 1.730 ( 1.164 -2.114 2.209) 3.272 1.806 ( 0.490 0.961 1.248) 1.649 1.873 ( 1.582 -2.836 -0.297) 3.261 1.937 ( 2.316 1.673 0.697) 2.941 1.974 ( -2.567 -0.099 1.218) 2.843 2.017 ( -1.849 -1.434 -1.250) 2.653 2.033 ( 0.424 -2.522 2.298) 3.438 2.129 ( 1.761 5.597 0.365) 5.879 2.223 ( -0.037 -2.828 -1.131) 3.046 2.288 ( -2.181 1.289 -0.008) 2.534 2.356 ( -0.893 -2.790 -1.980) 3.536 2.386 ( -1.783 -0.773 4.664) 5.053 2.439 ( -0.471 -3.558 0.088) 3.590 2.485 ( 3.345 0.211 3.486) 4.836 2.504 ( -1.127 1.834 3.461) 4.076 2.598 ( -3.657 -1.826 -0.382) 4.105 2.634 ( 3.467 -2.928 1.017) 4.650 2.644 ( 0.384 4.253 -0.132) 4.272 2.748 ( -1.963 -3.382 -3.175) 5.037 2.815 ( -0.548 1.403 -2.661) 3.058 2.867 ( 2.086 -1.517 0.580) 2.644 2.906 ( 2.889 2.852 -0.443) 4.083 2.993 ( 1.786 -4.571 -3.229) 5.875 3.101 ( -8.010 3.513 -3.589) 9.454 3.162 ( -4.917 1.481 1.646) 5.393 3.184 ( -2.218 1.620 5.478) 6.128 3.212 ( -2.311 -4.450 -6.508) 8.216 3.251 ( 1.060 -0.262 1.024) 1.497 3.313 ( 4.496 -3.457 3.437) 6.632 3.532 ( -1.862 3.670 1.390) 4.344 3.597 ( -2.503 -2.563 1.289) 3.807 3.648 ( -1.066 0.657 -0.708) 1.438 3.693 ( 0.306 -2.929 -0.343) 2.965 3.976 ( -3.010 1.452 0.454) 3.372 4.030 ( -1.203 -2.618 1.043) 3.064 4.093 ( -0.121 -0.286 -1.875) 1.901 4.126 ( -1.165 -2.374 -1.657) 3.121 4.666 ( -3.443 -0.345 1.699) 3.855 4.673 ( -3.912 -1.600 1.072) 4.361 4.839 ( -2.487 1.593 -0.957) 3.105 4.878 ( -3.197 -1.185 -1.482) 3.718 4.976 ( 2.687 3.269 3.797) 5.686 5.050 ( 3.187 -4.879 2.932) 6.524 5.500 ( -7.484 3.795 -2.211) 8.678 5.548 ( -10.321 0.882 -1.491) 10.466 5.675 ( -0.527 6.753 -1.249) 6.887 5.814 ( 2.622 0.228 1.416) 2.988 5.874 ( -4.793 -2.851 -4.387) 7.096 5.950 ( 4.303 -5.875 0.059) 7.282 6.540 ( 8.829 9.694 2.228) 13.300 6.708 ( 8.161 -6.684 2.269) 10.791 7.128 ( 1.827 10.434 -0.086) 10.593 7.310 ( 1.032 -7.635 -1.930) 7.943 10.337 ( 0.845 -0.243 -0.186) 0.898 10.342 ( 0.873 -0.695 -0.242) 1.142 10.814 ( 6.526 1.296 0.216) 6.657 10.845 ( 5.903 -1.389 -0.919) 6.133 11.541 ( 2.012 3.160 0.682) 3.807 11.664 ( -1.281 -8.533 0.241) 8.632 12.151 ( 2.154 2.889 0.346) 3.620 12.208 ( 3.088 -2.839 0.180) 4.199 13.886 ( -0.671 2.771 0.216) 2.859 13.913 ( -1.056 0.263 0.438) 1.173 14.597 ( -3.437 8.489 -1.468) 9.275 14.741 ( -5.280 -5.107 -3.005) 7.937 14.958 ( -1.227 0.967 -0.210) 1.576 14.999 ( -0.587 -3.509 2.115) 4.139 15.410 ( 0.022 2.406 0.309) 2.426 15.451 ( 0.997 -1.618 1.740) 2.577 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 8.427 3.904 0.396) 9.296 0.927 ( 4.374 1.286 1.457) 4.786 1.090 ( 5.163 4.818 5.486) 8.943 1.130 ( 1.727 0.129 4.617) 4.931 1.297 ( -1.940 2.938 -0.670) 3.583 1.367 ( 1.008 -2.954 -0.199) 3.128 1.453 ( -3.592 3.397 -8.158) 9.540 1.470 ( -2.143 2.202 -6.089) 6.820 1.506 ( 0.029 4.166 1.016) 4.288 1.559 ( 0.762 3.474 -2.608) 4.410 1.566 ( 0.231 1.805 -0.258) 1.838 1.599 ( -1.638 -0.479 2.492) 3.021 1.607 ( 1.412 -1.715 -3.813) 4.413 1.668 ( 2.037 -1.518 -2.200) 3.361 1.715 ( 3.343 1.737 -1.786) 4.169 1.797 ( 2.310 0.336 3.838) 4.492 1.812 ( -1.418 -2.572 -0.021) 2.937 1.856 ( -0.824 -1.001 1.967) 2.356 1.960 ( 1.714 0.359 2.562) 3.103 1.986 ( 1.045 0.006 1.016) 1.457 1.993 ( 2.045 1.775 0.646) 2.784 2.069 ( 1.239 -4.945 2.279) 5.584 2.141 ( 1.479 1.879 0.503) 2.444 2.214 ( -2.848 -2.323 -0.185) 3.680 2.279 ( 0.431 1.325 -0.788) 1.600 2.288 ( -3.606 0.458 -0.716) 3.705 2.391 ( -0.212 1.833 0.367) 1.881 2.435 ( 2.760 -1.503 0.851) 3.256 2.499 ( -0.027 0.094 3.055) 3.057 2.528 ( 1.262 4.673 0.295) 4.849 2.578 ( 1.385 -1.003 0.611) 1.816 2.651 ( -1.090 1.288 0.845) 1.888 2.672 ( -1.944 -2.906 2.267) 4.167 2.729 ( 0.662 -7.013 -1.277) 7.159 2.778 ( -1.118 3.963 -2.017) 4.585 2.887 ( -1.831 -5.369 0.468) 5.692 2.899 ( -6.801 5.819 -1.344) 9.051 2.986 ( 1.340 0.037 -0.510) 1.434 2.990 ( -4.827 0.801 -2.703) 5.590 3.031 ( 0.047 -1.120 -0.675) 1.308 3.120 ( -3.151 -1.721 0.966) 3.719 3.157 ( -2.186 -6.510 -5.469) 8.779 3.332 ( 4.514 4.920 2.222) 7.037 3.416 ( 3.976 -2.344 1.448) 4.837 3.480 ( -2.685 2.234 2.476) 4.281 3.519 ( -4.150 -1.132 1.705) 4.627 3.622 ( -0.900 -0.685 -0.558) 1.261 3.677 ( -1.852 -4.718 -0.415) 5.086 3.939 ( -0.158 3.657 1.085) 3.818 4.006 ( -1.210 -0.369 -0.201) 1.281 4.068 ( -1.977 -2.636 -2.416) 4.086 4.101 ( -0.440 -4.229 -0.981) 4.364 4.572 ( -3.441 -0.639 -0.186) 3.505 4.594 ( -3.468 -2.460 0.639) 4.300 4.826 ( 1.055 1.456 -0.347) 1.831 4.844 ( -0.038 0.171 0.120) 0.213 5.031 ( 1.307 3.837 3.362) 5.266 5.101 ( -0.573 -3.366 2.784) 4.406 5.298 ( -7.579 2.669 0.259) 8.039 5.325 ( -8.630 0.186 -0.101) 8.632 5.667 ( 0.343 1.941 -3.644) 4.143 5.735 ( -3.038 -4.602 -4.966) 7.421 5.958 ( 4.481 4.703 2.086) 6.823 6.046 ( 3.505 -3.806 0.732) 5.226 6.695 ( 4.866 8.561 1.306) 9.933 6.846 ( 4.228 -6.333 0.847) 7.662 7.181 ( 2.618 9.486 0.333) 9.846 7.335 ( 1.316 -5.589 -1.592) 5.958 10.365 ( 1.419 -0.088 -0.186) 1.434 10.369 ( 1.430 -0.505 -0.249) 1.537 10.934 ( 3.035 1.816 -0.291) 3.549 10.952 ( 4.206 -0.341 -0.373) 4.236 11.601 ( 2.413 -0.745 -0.152) 2.530 11.667 ( 2.094 -7.728 0.847) 8.052 12.203 ( 2.176 3.566 0.354) 4.192 12.275 ( 2.691 -3.764 0.176) 4.630 13.873 ( -0.452 2.156 0.285) 2.222 13.891 ( -0.880 0.534 0.413) 1.109 14.511 ( -3.740 6.828 -1.132) 7.867 14.609 ( -5.588 -1.968 -2.082) 6.280 14.939 ( -0.670 1.297 0.309) 1.492 14.983 ( -0.831 -3.450 0.775) 3.632 15.420 ( 0.688 2.544 0.019) 2.635 15.471 ( 0.579 -2.258 1.578) 2.815 ======================= Grid point 24 (16/56) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.000 4.983 -0.000) 4.983 1.056 ( 0.000 1.127 0.000) 1.127 1.118 ( 0.000 1.784 0.000) 1.784 1.127 ( -0.000 1.322 -0.000) 1.322 1.314 ( -0.000 7.496 -0.000) 7.496 1.356 ( -0.000 2.382 -0.000) 2.382 1.364 ( 0.000 1.917 0.000) 1.917 1.416 ( 0.000 1.178 -0.000) 1.178 1.536 ( 0.000 -2.229 0.000) 2.229 1.556 ( -0.000 0.036 0.000) 0.036 1.573 ( 0.000 -1.675 -0.000) 1.675 1.585 ( 0.000 7.774 0.000) 7.774 1.611 ( -0.000 -5.610 0.000) 5.610 1.700 ( -0.000 0.311 0.000) 0.311 1.739 ( -0.000 -3.259 0.000) 3.259 1.766 ( 0.000 0.683 -0.000) 0.683 1.824 ( 0.000 1.203 -0.000) 1.203 1.885 ( 0.000 -2.452 -0.000) 2.452 1.979 ( 0.000 3.869 0.000) 3.869 2.013 ( 0.000 1.019 -0.000) 1.019 2.070 ( -0.000 1.342 0.000) 1.342 2.096 ( 0.000 0.635 0.000) 0.635 2.130 ( 0.000 -4.138 -0.000) 4.138 2.138 ( -0.000 -3.069 0.000) 3.069 2.265 ( 0.000 1.253 -0.000) 1.253 2.315 ( -0.000 -3.467 0.000) 3.467 2.397 ( 0.000 5.271 -0.000) 5.271 2.433 ( 0.000 5.825 0.000) 5.825 2.510 ( 0.000 -2.274 0.000) 2.274 2.559 ( 0.000 -4.182 -0.000) 4.182 2.598 ( -0.000 2.943 -0.000) 2.943 2.624 ( 0.000 -1.635 -0.000) 1.635 2.642 ( 0.000 0.675 0.000) 0.675 2.712 ( -0.000 -5.666 -0.000) 5.666 2.763 ( 0.000 4.682 0.000) 4.682 2.803 ( 0.000 1.720 0.000) 1.720 2.897 ( 0.000 0.176 0.000) 0.176 2.906 ( 0.000 -0.793 -0.000) 0.793 2.996 ( -0.000 -1.298 0.000) 1.298 3.029 ( 0.000 3.430 -0.000) 3.430 3.113 ( 0.000 -4.080 0.000) 4.080 3.120 ( -0.000 -10.273 -0.000) 10.273 3.402 ( -0.000 5.664 0.000) 5.664 3.444 ( -0.000 1.585 0.000) 1.585 3.454 ( 0.000 1.427 -0.000) 1.427 3.468 ( 0.000 -1.532 0.000) 1.532 3.630 ( 0.000 -4.001 0.000) 4.001 3.632 ( -0.000 -4.607 -0.000) 4.607 3.960 ( -0.000 2.115 -0.000) 2.115 3.972 ( 0.000 4.432 0.000) 4.432 4.040 ( 0.000 -3.868 0.000) 3.868 4.099 ( -0.000 -6.254 -0.000) 6.254 4.540 ( -0.000 -1.009 0.000) 1.009 4.551 ( 0.000 -2.186 -0.000) 2.186 4.848 ( -0.000 1.689 0.000) 1.689 4.860 ( 0.000 0.643 -0.000) 0.643 5.035 ( 0.000 2.028 0.000) 2.028 5.050 ( 0.000 -0.015 -0.000) 0.015 5.213 ( 0.000 2.769 0.000) 2.769 5.259 ( -0.000 -1.320 -0.000) 1.320 5.683 ( -0.000 -1.720 -0.000) 1.720 5.689 ( 0.000 -2.414 0.000) 2.414 6.008 ( 0.000 4.780 -0.000) 4.780 6.084 ( 0.000 -2.615 0.000) 2.615 6.747 ( 0.000 7.975 -0.000) 7.975 6.891 ( 0.000 -6.429 0.000) 6.429 7.213 ( 0.000 9.009 -0.000) 9.009 7.350 ( 0.000 -4.478 0.000) 4.478 10.382 ( -0.000 -0.033 -0.000) 0.033 10.387 ( 0.000 -0.473 0.000) 0.473 10.960 ( 0.000 3.060 -0.000) 3.060 10.998 ( 0.000 -1.093 -0.000) 1.093 11.626 ( 0.000 -0.169 -0.000) 0.169 11.706 ( -0.000 -9.123 0.000) 9.123 12.229 ( 0.000 3.804 -0.000) 3.804 12.307 ( 0.000 -4.051 -0.000) 4.051 13.869 ( -0.000 1.790 -0.000) 1.790 13.882 ( 0.000 0.698 0.000) 0.698 14.465 ( 0.000 5.951 0.000) 5.951 14.542 ( 0.000 -0.669 -0.000) 0.669 14.931 ( 0.000 1.228 -0.000) 1.228 14.974 ( 0.000 -3.305 0.000) 3.305 15.429 ( 0.000 2.396 -0.000) 2.396 15.478 ( 0.000 -2.243 0.000) 2.243 ======================= Grid point 49 (17/56) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 1.389 0.000 16.207) 16.266 0.357 ( 3.664 0.000 16.239) 16.648 0.637 ( 3.884 0.000 27.677) 27.948 0.977 ( 5.359 0.000 -8.919) 10.405 1.034 ( -2.856 0.000 -11.078) 11.440 1.149 ( -3.639 0.000 1.849) 4.081 1.168 ( -0.714 0.000 1.552) 1.709 1.305 ( -2.361 0.000 -2.095) 3.156 1.359 ( 1.292 0.000 -0.090) 1.295 1.380 ( 3.595 0.000 3.281) 4.867 1.524 ( -0.105 0.000 -2.601) 2.604 1.570 ( -3.582 0.000 -1.575) 3.913 1.621 ( 0.435 0.000 3.405) 3.433 1.637 ( 3.016 0.000 2.112) 3.682 1.804 ( -4.185 0.000 6.236) 7.511 1.824 ( -0.558 0.000 -4.660) 4.694 1.846 ( 1.915 0.000 -2.334) 3.019 1.871 ( 1.092 0.000 5.507) 5.614 1.915 ( -2.469 0.000 -1.852) 3.086 1.959 ( -1.831 0.000 4.057) 4.451 2.096 ( 0.689 0.000 1.970) 2.087 2.097 ( -1.605 0.000 -11.240) 11.354 2.157 ( 1.169 0.000 -3.815) 3.990 2.198 ( 2.955 0.000 -1.677) 3.398 2.204 ( -2.922 0.000 -9.019) 9.480 2.301 ( -0.055 0.000 3.259) 3.260 2.336 ( 3.195 0.000 -3.102) 4.453 2.456 ( 2.688 0.000 -1.743) 3.204 2.522 ( -5.949 0.000 -1.402) 6.112 2.584 ( -3.033 0.000 -2.852) 4.164 2.609 ( 4.719 0.000 3.200) 5.702 2.696 ( -1.532 0.000 0.908) 1.781 2.771 ( 4.566 0.000 -5.833) 7.407 2.781 ( -3.786 0.000 -3.503) 5.158 2.841 ( 2.802 0.000 -0.553) 2.856 2.936 ( 1.724 0.000 4.936) 5.228 3.045 ( 0.600 0.000 4.071) 4.115 3.084 ( -3.271 0.000 1.575) 3.630 3.119 ( -0.110 0.000 0.863) 0.870 3.126 ( -2.959 0.000 2.403) 3.812 3.225 ( 0.680 0.000 -2.309) 2.407 3.229 ( 3.068 0.000 1.241) 3.309 3.378 ( -4.173 0.000 7.657) 8.720 3.537 ( 0.389 0.000 -0.205) 0.440 3.544 ( -2.521 0.000 0.718) 2.621 3.626 ( 2.698 0.000 -2.207) 3.486 3.768 ( -0.150 0.000 0.325) 0.358 3.769 ( -1.501 0.000 0.198) 1.514 4.117 ( -0.364 0.000 0.907) 0.977 4.152 ( 1.283 0.000 1.689) 2.122 4.201 ( -2.590 0.000 -0.880) 2.735 4.282 ( 6.590 0.000 -2.195) 6.946 4.583 ( -0.590 0.000 4.724) 4.760 4.814 ( 2.246 0.000 -4.349) 4.895 4.974 ( -5.293 0.000 1.778) 5.584 5.005 ( 4.319 0.000 -2.120) 4.811 5.227 ( 20.085 0.000 0.307) 20.087 5.365 ( 4.928 0.000 2.476) 5.515 5.386 ( -5.755 0.000 -7.872) 9.752 5.579 ( 16.162 0.000 9.440) 18.717 5.593 ( -0.876 0.000 -5.340) 5.411 5.789 ( -2.127 0.000 2.425) 3.226 5.923 ( 4.768 0.000 2.712) 5.485 5.988 ( -8.045 0.000 -0.641) 8.070 6.261 ( -3.874 0.000 -1.904) 4.317 6.331 ( -0.080 0.000 -2.842) 2.843 6.773 ( 9.361 0.000 3.005) 9.832 6.901 ( -32.578 0.000 -1.898) 32.633 10.385 ( -0.073 0.000 -0.105) 0.128 10.418 ( 0.247 0.000 -1.515) 1.535 10.769 ( -0.186 0.000 4.655) 4.659 11.005 ( -21.911 0.000 -4.150) 22.300 11.896 ( -3.736 0.000 2.229) 4.351 12.012 ( 34.316 0.000 -1.981) 34.373 12.040 ( -2.781 0.000 3.274) 4.296 12.207 ( 1.795 0.000 -2.774) 3.304 13.805 ( -0.397 0.000 4.335) 4.354 14.041 ( 0.242 0.000 -3.561) 3.569 14.229 ( -5.424 0.000 -0.393) 5.438 14.243 ( 0.787 0.000 -1.907) 2.063 15.029 ( 1.570 0.000 4.756) 5.009 15.252 ( 6.190 0.000 -3.983) 7.361 15.298 ( -4.309 0.000 0.841) 4.391 15.333 ( 18.841 0.000 -0.061) 18.841 ======================= Grid point 50 (18/56) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 7.954 0.000 10.509) 13.180 0.445 ( 5.165 0.000 14.943) 15.810 0.910 ( -8.033 0.000 -11.408) 13.952 0.999 ( 1.670 0.000 -12.702) 12.811 1.054 ( 21.898 0.000 20.971) 30.321 1.085 ( -2.256 0.000 4.999) 5.485 1.207 ( 4.224 0.000 -0.412) 4.244 1.332 ( 0.181 0.000 0.334) 0.380 1.340 ( -3.309 0.000 -2.074) 3.906 1.408 ( -0.259 0.000 5.526) 5.532 1.422 ( -7.396 0.000 -0.681) 7.427 1.509 ( 3.498 0.000 -5.690) 6.679 1.639 ( -1.621 0.000 -1.568) 2.256 1.704 ( -3.579 0.000 0.080) 3.580 1.746 ( 5.364 0.000 4.827) 7.216 1.835 ( 1.105 0.000 -3.887) 4.041 1.870 ( -0.956 0.000 7.410) 7.471 1.879 ( -2.239 0.000 -1.597) 2.751 1.899 ( 0.254 0.000 -0.520) 0.579 1.945 ( 3.398 0.000 3.922) 5.189 2.076 ( -2.943 0.000 0.294) 2.958 2.094 ( 2.166 0.000 -8.145) 8.428 2.145 ( -0.185 0.000 -2.689) 2.695 2.211 ( -1.956 0.000 0.466) 2.010 2.212 ( 2.943 0.000 -7.374) 7.940 2.335 ( -1.142 0.000 -4.238) 4.389 2.350 ( 4.045 0.000 -2.800) 4.920 2.431 ( -1.580 0.000 0.133) 1.585 2.448 ( -3.304 0.000 -2.587) 4.196 2.534 ( -0.735 0.000 0.614) 0.958 2.612 ( -5.221 0.000 -0.541) 5.249 2.649 ( -1.325 0.000 3.676) 3.908 2.765 ( 1.527 0.000 1.333) 2.027 2.823 ( -2.050 0.000 -2.884) 3.538 2.882 ( -4.009 0.000 -0.525) 4.044 2.904 ( 2.612 0.000 -6.737) 7.226 3.038 ( -3.775 0.000 3.667) 5.262 3.043 ( -0.996 0.000 2.666) 2.846 3.075 ( 0.606 0.000 3.873) 3.921 3.159 ( -6.676 0.000 2.606) 7.166 3.174 ( 3.731 0.000 3.794) 5.321 3.244 ( 0.670 0.000 -1.139) 1.321 3.378 ( 0.204 0.000 3.523) 3.529 3.481 ( -0.498 0.000 3.726) 3.759 3.527 ( -0.880 0.000 -3.147) 3.268 3.659 ( 0.527 0.000 0.420) 0.674 3.779 ( 1.025 0.000 0.889) 1.357 3.800 ( 2.774 0.000 1.813) 3.314 4.078 ( -3.104 0.000 0.851) 3.218 4.094 ( -4.906 0.000 -1.310) 5.078 4.223 ( 2.946 0.000 -0.392) 2.972 4.339 ( 1.126 0.000 -0.756) 1.356 4.603 ( 1.980 0.000 3.450) 3.978 4.790 ( -8.941 0.000 -0.932) 8.989 4.823 ( -0.920 0.000 -3.229) 3.358 4.957 ( -5.016 0.000 1.421) 5.214 5.148 ( -13.137 0.000 10.901) 17.071 5.178 ( -10.939 0.000 -7.271) 13.135 5.274 ( -7.476 0.000 2.059) 7.754 5.491 ( -10.238 0.000 -4.376) 11.134 5.758 ( 4.802 0.000 9.546) 10.686 5.782 ( 6.298 0.000 -3.270) 7.096 6.123 ( 8.490 0.000 2.104) 8.747 6.136 ( -4.169 0.000 -3.963) 5.751 6.174 ( -2.062 0.000 1.335) 2.456 6.527 ( 10.043 0.000 -14.582) 17.706 6.643 ( 13.637 0.000 -1.843) 13.761 7.024 ( 10.092 0.000 6.618) 12.068 10.312 ( -2.417 0.000 -1.668) 2.937 10.375 ( -2.029 0.000 -2.595) 3.294 10.898 ( 1.504 0.000 7.433) 7.584 10.903 ( 9.325 0.000 7.609) 12.035 11.782 ( -5.317 0.000 -2.057) 5.701 12.013 ( 0.385 0.000 0.261) 0.465 12.287 ( 4.760 0.000 -1.612) 5.025 12.492 ( 12.020 0.000 -18.111) 21.737 13.797 ( -0.911 0.000 4.427) 4.520 14.030 ( -8.597 0.000 8.755) 12.270 14.032 ( -0.562 0.000 -3.835) 3.876 14.248 ( -0.284 0.000 -1.261) 1.293 14.999 ( -4.130 0.000 1.996) 4.587 15.192 ( -2.997 0.000 -5.505) 6.267 15.276 ( 2.025 0.000 0.616) 2.117 15.624 ( 2.171 0.000 -2.964) 3.674 ======================= Grid point 51 (19/56) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 4.560 0.000 12.402) 13.214 0.699 ( 16.318 0.000 0.993) 16.348 0.753 ( -4.117 0.000 -7.418) 8.484 1.031 ( -2.581 0.000 4.645) 5.313 1.038 ( 3.721 0.000 -11.442) 12.032 1.196 ( -8.401 0.000 -4.976) 9.765 1.250 ( -3.013 0.000 -0.396) 3.039 1.304 ( -4.351 0.000 3.403) 5.523 1.335 ( 3.207 0.000 -3.742) 4.928 1.362 ( -1.194 0.000 1.791) 2.152 1.534 ( 13.831 0.000 10.733) 17.507 1.584 ( -5.906 0.000 -3.478) 6.854 1.620 ( 3.173 0.000 -0.118) 3.175 1.622 ( 2.813 0.000 -2.625) 3.847 1.797 ( -1.381 0.000 2.099) 2.512 1.824 ( -2.628 0.000 -0.672) 2.712 1.862 ( 2.311 0.000 1.937) 3.015 1.908 ( 0.988 0.000 -0.374) 1.057 1.923 ( 3.798 0.000 4.214) 5.673 2.033 ( 0.189 0.000 2.420) 2.427 2.059 ( 3.181 0.000 1.455) 3.498 2.096 ( 2.245 0.000 -1.987) 2.998 2.129 ( -1.283 0.000 -1.786) 2.199 2.228 ( 3.304 0.000 0.404) 3.328 2.252 ( -0.147 0.000 -4.423) 4.426 2.275 ( -3.004 0.000 -1.007) 3.169 2.353 ( -2.818 0.000 -2.773) 3.953 2.414 ( 0.782 0.000 -2.084) 2.226 2.480 ( 3.480 0.000 0.061) 3.480 2.507 ( -3.111 0.000 -1.455) 3.435 2.510 ( -0.503 0.000 -3.324) 3.362 2.605 ( -8.046 0.000 5.238) 9.601 2.703 ( -2.468 0.000 -0.206) 2.476 2.735 ( -1.473 0.000 3.012) 3.353 2.856 ( -1.740 0.000 -4.330) 4.667 2.893 ( 1.622 0.000 0.878) 1.844 3.028 ( -5.043 0.000 0.131) 5.045 3.056 ( 2.631 0.000 -1.546) 3.052 3.060 ( 1.868 0.000 -0.649) 1.977 3.104 ( 0.702 0.000 2.442) 2.541 3.185 ( -3.018 0.000 -3.937) 4.961 3.237 ( -1.899 0.000 4.150) 4.564 3.343 ( -2.226 0.000 2.798) 3.575 3.524 ( 2.169 0.000 2.050) 2.985 3.525 ( 0.795 0.000 -4.023) 4.101 3.642 ( -2.031 0.000 0.711) 2.152 3.796 ( 0.325 0.000 2.012) 2.038 3.859 ( 0.950 0.000 2.237) 2.430 4.006 ( -1.271 0.000 -1.831) 2.228 4.011 ( -2.719 0.000 2.049) 3.405 4.282 ( 2.174 0.000 -0.334) 2.200 4.355 ( 0.374 0.000 -0.755) 0.842 4.641 ( -3.794 0.000 -1.291) 4.008 4.675 ( 3.879 0.000 1.606) 4.198 4.799 ( -2.171 0.000 1.355) 2.559 4.857 ( -3.149 0.000 3.059) 4.390 4.911 ( -9.262 0.000 5.820) 10.939 4.994 ( -2.894 0.000 -4.788) 5.595 5.138 ( -7.143 0.000 0.260) 7.148 5.231 ( -11.722 0.000 -4.346) 12.502 5.854 ( 1.974 0.000 8.160) 8.396 5.948 ( 7.663 0.000 -3.883) 8.590 6.070 ( -0.441 0.000 0.226) 0.495 6.168 ( 1.014 0.000 1.846) 2.106 6.259 ( 3.635 0.000 1.295) 3.859 6.554 ( -0.215 0.000 -4.941) 4.946 6.988 ( 13.216 0.000 -9.311) 16.167 7.153 ( 1.099 0.000 4.617) 4.746 10.299 ( 0.857 0.000 -4.261) 4.346 10.359 ( 0.565 0.000 -3.606) 3.650 10.943 ( 1.396 0.000 10.659) 10.750 11.081 ( 4.713 0.000 9.018) 10.175 11.718 ( 0.118 0.000 -1.882) 1.886 12.035 ( 1.239 0.000 -1.506) 1.950 12.372 ( 2.959 0.000 -1.512) 3.323 12.605 ( 2.652 0.000 -15.459) 15.685 13.784 ( -0.750 0.000 4.648) 4.708 13.918 ( -3.766 0.000 9.036) 9.790 14.014 ( -0.430 0.000 -3.735) 3.760 14.229 ( -1.036 0.000 -2.929) 3.107 14.928 ( -2.067 0.000 0.538) 2.135 15.139 ( -1.141 0.000 -6.121) 6.226 15.333 ( 2.464 0.000 2.808) 3.735 15.593 ( -3.197 0.000 1.003) 3.350 ======================= Grid point 52 (20/56) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -3.843 0.000 7.252) 8.208 0.781 ( 6.559 0.000 -3.277) 7.332 0.933 ( -13.125 0.000 -9.711) 16.327 1.025 ( 1.515 0.000 5.201) 5.417 1.044 ( 13.804 0.000 1.111) 13.849 1.113 ( 3.621 0.000 -9.298) 9.978 1.129 ( -10.346 0.000 8.502) 13.391 1.229 ( 1.033 0.000 -0.493) 1.144 1.390 ( 1.759 0.000 -3.950) 4.324 1.410 ( 1.618 0.000 -6.235) 6.441 1.452 ( -2.402 0.000 -2.881) 3.751 1.588 ( -2.627 0.000 0.303) 2.645 1.653 ( 0.882 0.000 2.320) 2.482 1.724 ( -3.388 0.000 1.446) 3.684 1.780 ( 2.592 0.000 -5.370) 5.963 1.824 ( 2.392 0.000 0.987) 2.588 1.888 ( 0.418 0.000 3.827) 3.850 1.926 ( -0.918 0.000 2.618) 2.774 1.929 ( -3.176 0.000 -2.415) 3.990 2.069 ( 0.399 0.000 2.912) 2.939 2.075 ( -3.185 0.000 0.409) 3.211 2.105 ( 2.520 0.000 7.166) 7.596 2.184 ( -3.746 0.000 2.517) 4.513 2.195 ( 0.182 0.000 -0.401) 0.440 2.253 ( -0.920 0.000 -3.382) 3.505 2.257 ( -1.555 0.000 2.743) 3.153 2.296 ( 1.577 0.000 -1.580) 2.232 2.450 ( 5.920 0.000 5.096) 7.811 2.471 ( 0.454 0.000 1.654) 1.715 2.486 ( -0.706 0.000 1.827) 1.959 2.544 ( 3.947 0.000 -4.924) 6.311 2.579 ( 5.532 0.000 -1.056) 5.632 2.717 ( 1.863 0.000 -0.060) 1.864 2.746 ( -2.492 0.000 -2.045) 3.224 2.806 ( -1.784 0.000 -2.894) 3.400 2.935 ( 2.720 0.000 0.364) 2.744 2.950 ( -0.706 0.000 3.096) 3.175 3.036 ( -7.524 0.000 -8.220) 11.144 3.069 ( -1.239 0.000 -0.394) 1.300 3.126 ( 1.950 0.000 -0.395) 1.990 3.128 ( 0.475 0.000 -1.174) 1.266 3.201 ( 0.029 0.000 -0.912) 0.912 3.323 ( -0.217 0.000 3.492) 3.499 3.485 ( -3.833 0.000 -0.839) 3.924 3.555 ( 0.578 0.000 2.670) 2.732 3.611 ( -0.471 0.000 -2.830) 2.869 3.801 ( 0.020 0.000 2.018) 2.018 3.836 ( -1.519 0.000 -0.005) 1.519 3.981 ( -0.498 0.000 2.428) 2.479 4.044 ( 2.539 0.000 1.227) 2.820 4.312 ( 0.905 0.000 0.268) 0.944 4.339 ( -2.065 0.000 -1.429) 2.511 4.636 ( 2.208 0.000 1.612) 2.733 4.728 ( -0.430 0.000 -0.806) 0.914 4.750 ( -0.294 0.000 2.062) 2.083 4.754 ( -4.072 0.000 2.084) 4.574 4.874 ( 0.440 0.000 4.720) 4.740 5.011 ( -0.776 0.000 -2.713) 2.822 5.026 ( -2.324 0.000 -3.167) 3.928 5.085 ( 6.648 0.000 -2.288) 7.031 5.850 ( -3.352 0.000 5.751) 6.656 6.057 ( 3.108 0.000 -2.130) 3.767 6.092 ( 1.520 0.000 2.398) 2.839 6.188 ( -0.528 0.000 2.173) 2.236 6.287 ( -1.058 0.000 -0.269) 1.092 6.525 ( -1.736 0.000 -5.464) 5.733 7.104 ( -5.284 0.000 0.289) 5.292 7.195 ( 7.740 0.000 -3.600) 8.537 10.313 ( 0.779 0.000 -4.750) 4.814 10.365 ( 0.133 0.000 -3.987) 3.989 10.999 ( 2.594 0.000 13.340) 13.590 11.115 ( -1.874 0.000 5.918) 6.208 11.763 ( 2.977 0.000 2.617) 3.963 12.041 ( -0.733 0.000 -3.479) 3.555 12.397 ( -0.491 0.000 -1.668) 1.739 12.592 ( -1.877 0.000 -15.126) 15.242 13.782 ( -0.008 0.000 4.947) 4.947 13.875 ( -1.591 0.000 8.670) 8.815 14.008 ( 0.327 0.000 -3.487) 3.502 14.207 ( -0.312 0.000 -4.471) 4.482 14.910 ( -0.067 0.000 1.487) 1.488 15.122 ( 0.089 0.000 -6.881) 6.882 15.381 ( 1.628 0.000 4.392) 4.684 15.514 ( -4.075 0.000 0.442) 4.099 ======================= Grid point 53 (21/56) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -6.674 0.000 8.491) 10.800 0.597 ( -16.479 0.000 -7.654) 18.170 0.880 ( -1.080 0.000 -7.015) 7.098 1.032 ( 5.159 0.000 8.780) 10.183 1.089 ( 3.244 0.000 4.843) 5.829 1.117 ( -4.008 0.000 -4.131) 5.755 1.263 ( 0.850 0.000 -3.756) 3.851 1.271 ( 5.472 0.000 0.197) 5.475 1.341 ( -1.067 0.000 -7.331) 7.408 1.365 ( -7.846 0.000 2.807) 8.333 1.456 ( -5.790 0.000 5.002) 7.651 1.537 ( 3.996 0.000 -3.658) 5.417 1.562 ( -3.754 0.000 -2.044) 4.275 1.682 ( 1.120 0.000 3.595) 3.765 1.825 ( -2.521 0.000 -0.093) 2.523 1.880 ( 3.788 0.000 -1.068) 3.936 1.883 ( 0.808 0.000 1.443) 1.654 1.913 ( 0.552 0.000 5.196) 5.225 1.954 ( 2.007 0.000 2.342) 3.084 2.050 ( 6.065 0.000 -8.065) 10.091 2.059 ( -7.560 0.000 6.185) 9.767 2.116 ( 3.385 0.000 3.172) 4.639 2.136 ( -2.251 0.000 -0.250) 2.265 2.145 ( -2.150 0.000 -0.656) 2.248 2.203 ( -2.018 0.000 -6.354) 6.666 2.234 ( -1.054 0.000 -0.244) 1.082 2.368 ( 4.574 0.000 2.387) 5.159 2.471 ( -1.855 0.000 -5.876) 6.162 2.509 ( -3.477 0.000 -3.307) 4.799 2.549 ( -3.010 0.000 0.885) 3.137 2.652 ( 5.068 0.000 2.437) 5.624 2.652 ( 5.666 0.000 2.055) 6.028 2.682 ( 3.262 0.000 -6.087) 6.906 2.753 ( 1.223 0.000 0.650) 1.385 2.797 ( -1.318 0.000 5.528) 5.683 2.855 ( -6.100 0.000 -7.172) 9.415 2.968 ( 2.568 0.000 1.256) 2.858 3.011 ( 3.327 0.000 2.948) 4.445 3.099 ( 4.462 0.000 -0.286) 4.471 3.133 ( 0.610 0.000 0.142) 0.626 3.170 ( 1.785 0.000 2.707) 3.242 3.205 ( -0.807 0.000 -2.596) 2.719 3.315 ( -1.218 0.000 3.616) 3.816 3.454 ( 2.290 0.000 -3.515) 4.195 3.566 ( -0.111 0.000 6.138) 6.139 3.590 ( -1.358 0.000 -2.638) 2.967 3.808 ( 0.418 0.000 2.344) 2.381 3.814 ( -0.854 0.000 0.733) 1.126 3.988 ( 0.781 0.000 0.547) 0.953 4.081 ( 1.236 0.000 0.374) 1.292 4.266 ( -4.182 0.000 -1.776) 4.543 4.308 ( -1.599 0.000 1.018) 1.895 4.613 ( -4.704 0.000 -0.807) 4.773 4.685 ( 2.276 0.000 0.575) 2.347 4.775 ( -4.119 0.000 3.019) 5.107 4.824 ( 5.824 0.000 2.422) 6.308 4.853 ( 5.244 0.000 0.711) 5.292 5.092 ( 10.297 0.000 -1.094) 10.355 5.143 ( 9.124 0.000 -1.295) 9.216 5.295 ( 10.624 0.000 -2.794) 10.986 5.726 ( -8.589 0.000 4.127) 9.529 6.083 ( -4.121 0.000 1.934) 4.552 6.126 ( -2.061 0.000 -0.219) 2.073 6.129 ( 1.569 0.000 1.752) 2.352 6.220 ( -4.641 0.000 0.644) 4.685 6.467 ( -3.184 0.000 -5.457) 6.318 6.953 ( -8.244 0.000 -3.992) 9.160 7.324 ( 4.853 0.000 -0.843) 4.925 10.313 ( -0.080 0.000 -4.452) 4.453 10.356 ( -0.063 0.000 -3.656) 3.657 11.037 ( -5.999 0.000 4.456) 7.473 11.108 ( 6.302 0.000 17.376) 18.484 11.828 ( 2.729 0.000 4.766) 5.492 11.978 ( -4.873 0.000 -10.124) 11.236 12.348 ( -3.727 0.000 -1.865) 4.168 12.467 ( -8.409 0.000 -16.665) 18.666 13.794 ( 0.297 0.000 4.679) 4.688 13.885 ( 2.039 0.000 11.649) 11.826 14.017 ( 0.896 0.000 -3.416) 3.531 14.206 ( 0.830 0.000 -4.535) 4.610 14.923 ( 1.155 0.000 2.212) 2.496 15.105 ( -1.244 0.000 -8.855) 8.942 15.409 ( 0.100 0.000 5.593) 5.594 15.428 ( -3.937 0.000 0.233) 3.944 ======================= Grid point 54 (22/56) ======================= q-point: (-0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( -10.147 0.000 5.074) 11.345 0.366 ( -5.157 0.000 12.772) 13.773 0.859 ( -17.948 0.000 17.472) 25.048 0.868 ( 3.128 0.000 -5.041) 5.933 1.142 ( -5.610 0.000 -9.874) 11.357 1.149 ( 2.042 0.000 1.984) 2.847 1.219 ( -4.885 0.000 2.902) 5.682 1.229 ( 9.037 0.000 3.177) 9.579 1.329 ( 1.058 0.000 -1.508) 1.842 1.363 ( 2.066 0.000 -4.496) 4.947 1.517 ( 6.584 0.000 1.232) 6.698 1.519 ( -3.513 0.000 -3.762) 5.147 1.564 ( 1.760 0.000 -0.731) 1.906 1.707 ( -1.116 0.000 1.904) 2.207 1.817 ( -0.932 0.000 4.327) 4.427 1.855 ( -2.629 0.000 3.082) 4.052 1.862 ( -2.169 0.000 0.714) 2.284 1.880 ( -2.881 0.000 4.807) 5.604 1.966 ( 0.041 0.000 4.773) 4.773 2.022 ( -4.164 0.000 -3.528) 5.457 2.058 ( 1.772 0.000 2.511) 3.073 2.127 ( 0.760 0.000 -5.449) 5.502 2.137 ( 0.404 0.000 0.074) 0.410 2.199 ( -2.578 0.000 -2.337) 3.479 2.212 ( 4.869 0.000 -8.170) 9.511 2.294 ( 7.829 0.000 -3.095) 8.418 2.346 ( -2.321 0.000 -9.607) 9.884 2.348 ( -5.830 0.000 -2.833) 6.482 2.483 ( 5.292 0.000 2.706) 5.944 2.580 ( 3.056 0.000 -5.197) 6.029 2.676 ( -6.545 0.000 -0.931) 6.611 2.704 ( -0.693 0.000 3.525) 3.592 2.742 ( 1.610 0.000 2.177) 2.708 2.780 ( 1.611 0.000 -3.055) 3.454 2.808 ( 2.946 0.000 -1.279) 3.212 2.833 ( 5.460 0.000 1.634) 5.700 3.042 ( -1.175 0.000 5.766) 5.885 3.085 ( 6.346 0.000 0.747) 6.390 3.129 ( -0.548 0.000 0.889) 1.044 3.147 ( -0.803 0.000 -1.851) 2.017 3.202 ( -1.430 0.000 7.191) 7.331 3.209 ( 1.467 0.000 -1.951) 2.441 3.347 ( 5.831 0.000 5.405) 7.951 3.526 ( 2.535 0.000 -4.628) 5.276 3.555 ( -1.796 0.000 7.681) 7.888 3.565 ( 1.016 0.000 -1.383) 1.716 3.791 ( -1.455 0.000 0.587) 1.569 3.823 ( -0.358 0.000 3.522) 3.540 4.020 ( 4.247 0.000 -0.827) 4.326 4.113 ( 1.755 0.000 0.397) 1.799 4.186 ( -2.164 0.000 1.272) 2.510 4.260 ( -2.679 0.000 1.103) 2.897 4.575 ( 1.305 0.000 4.143) 4.344 4.702 ( -0.026 0.000 4.337) 4.337 4.748 ( 3.707 0.000 -2.531) 4.488 4.959 ( 5.120 0.000 2.731) 5.802 4.991 ( 5.824 0.000 1.449) 6.001 5.328 ( 7.570 0.000 0.552) 7.590 5.365 ( 10.751 0.000 -1.299) 10.829 5.484 ( 8.686 0.000 -5.628) 10.350 5.532 ( -8.625 0.000 4.370) 9.669 5.875 ( -11.349 0.000 5.561) 12.639 6.039 ( -8.076 0.000 -2.163) 8.360 6.147 ( -1.236 0.000 -1.426) 1.888 6.228 ( 5.087 0.000 1.412) 5.279 6.373 ( -4.263 0.000 -4.427) 6.146 6.768 ( -7.183 0.000 -4.533) 8.493 7.364 ( -3.913 0.000 -7.617) 8.564 10.319 ( 2.071 0.000 -2.121) 2.964 10.373 ( 2.342 0.000 -2.513) 3.435 10.883 ( -8.363 0.000 4.453) 9.475 11.367 ( 17.917 0.000 22.733) 28.945 11.708 ( -23.242 0.000 -32.470) 39.931 11.894 ( 2.482 0.000 4.728) 5.340 12.199 ( -12.328 0.000 -3.803) 12.901 12.250 ( -4.437 0.000 -2.662) 5.175 13.803 ( -0.013 0.000 4.287) 4.287 14.032 ( 0.926 0.000 -3.401) 3.525 14.044 ( 12.236 0.000 15.048) 19.395 14.224 ( 1.233 0.000 -3.549) 3.757 14.968 ( 2.658 0.000 3.223) 4.177 15.038 ( -2.413 0.000 -5.563) 6.064 15.353 ( -3.131 0.000 -0.247) 3.140 15.386 ( -3.204 0.000 4.889) 5.846 ======================= Grid point 55 (23/56) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 2.210 5.556 13.718) 14.964 0.480 ( 0.093 11.103 11.065) 15.675 0.828 ( 2.614 14.901 17.254) 22.947 1.001 ( 4.606 3.591 -7.918) 9.839 1.079 ( -1.840 3.868 -10.726) 11.550 1.172 ( -4.491 2.149 2.356) 5.508 1.220 ( 0.435 4.915 2.052) 5.344 1.343 ( 3.020 -2.929 2.479) 4.883 1.360 ( -0.860 3.782 -2.538) 4.635 1.406 ( 1.375 4.219 -0.295) 4.447 1.506 ( -2.502 0.529 0.867) 2.701 1.535 ( -1.078 -1.719 0.966) 2.248 1.591 ( -0.641 -2.335 1.898) 3.077 1.697 ( 0.952 1.620 3.402) 3.886 1.778 ( -1.637 -0.450 1.563) 2.307 1.797 ( 1.703 -0.821 2.049) 2.788 1.847 ( 1.125 -0.175 -0.952) 1.484 1.909 ( -2.383 0.454 -0.738) 2.536 1.934 ( -1.180 -1.178 1.626) 2.329 1.969 ( -1.425 4.624 0.159) 4.841 2.034 ( -0.001 -2.765 -2.731) 3.886 2.112 ( 2.373 -2.474 -2.343) 4.153 2.173 ( 0.025 -0.821 -2.493) 2.625 2.188 ( -1.330 1.103 -5.539) 5.802 2.197 ( -1.353 -0.971 -8.493) 8.655 2.279 ( 0.890 0.231 -0.641) 1.121 2.330 ( 0.673 -0.080 -1.173) 1.354 2.466 ( -1.238 -0.438 -2.471) 2.798 2.496 ( 0.317 -0.076 -2.038) 2.064 2.545 ( 0.138 -2.441 3.537) 4.300 2.616 ( 1.883 -1.305 -1.518) 2.748 2.693 ( 0.568 -0.612 1.322) 1.564 2.720 ( 0.176 -3.247 -1.491) 3.577 2.764 ( -0.540 -1.377 -1.963) 2.458 2.841 ( 1.090 0.844 -2.824) 3.142 2.931 ( -0.739 -1.759 -0.980) 2.145 3.000 ( -0.509 -4.386 3.200) 5.453 3.075 ( -1.929 -1.415 3.667) 4.379 3.133 ( 1.087 -0.070 0.862) 1.389 3.139 ( -0.348 2.372 2.896) 3.760 3.238 ( 5.051 1.537 0.498) 5.303 3.294 ( -1.805 4.517 -0.064) 4.864 3.407 ( -5.744 -3.299 6.813) 9.502 3.429 ( 2.044 -2.543 2.615) 4.181 3.512 ( -2.326 -3.412 -0.227) 4.136 3.634 ( 2.137 0.473 -2.841) 3.587 3.742 ( -0.718 -2.186 0.799) 2.436 3.765 ( 1.796 -1.057 0.585) 2.165 4.099 ( -0.556 -1.251 0.735) 1.554 4.138 ( -1.875 -2.959 1.603) 3.853 4.155 ( 2.277 -2.388 -1.219) 3.517 4.241 ( 3.076 -3.866 -1.261) 5.099 4.627 ( -0.246 3.958 4.813) 6.237 4.832 ( 3.582 0.633 -1.485) 3.929 4.938 ( -0.744 -3.171 0.417) 3.284 4.973 ( 13.306 -4.536 4.362) 14.719 5.050 ( 2.783 -6.874 5.578) 9.279 5.175 ( -5.072 -5.451 -0.747) 7.483 5.401 ( -5.717 2.878 2.148) 6.751 5.555 ( 8.592 -2.302 1.907) 9.097 5.651 ( -13.028 -2.107 4.001) 13.790 5.694 ( 1.313 1.752 0.319) 2.212 5.913 ( 7.108 7.558 1.177) 10.442 6.131 ( -11.380 -1.621 -7.042) 13.480 6.258 ( 0.279 -4.279 1.214) 4.457 6.457 ( 7.940 10.454 -7.256) 14.999 6.797 ( 5.640 5.532 6.432) 10.188 7.199 ( -14.199 12.465 -16.353) 24.988 10.359 ( 0.052 -1.731 -0.346) 1.766 10.392 ( -0.057 -2.207 -1.384) 2.606 10.757 ( 0.208 -0.937 4.085) 4.196 10.922 ( -11.162 -5.528 1.805) 12.586 11.629 ( 9.139 -9.386 12.113) 17.842 12.008 ( 8.740 -4.315 -3.369) 10.313 12.084 ( -2.266 -0.011 -0.212) 2.276 12.203 ( -0.606 -0.680 -2.300) 2.474 13.816 ( -0.120 0.796 4.731) 4.799 13.883 ( -0.476 0.817 5.295) 5.379 14.289 ( 0.076 4.796 -1.811) 5.127 14.618 ( -6.914 12.236 -18.431) 23.178 15.020 ( 1.039 -0.793 4.175) 4.374 15.219 ( 3.008 -3.117 -2.777) 5.145 15.330 ( -4.511 2.580 0.778) 5.254 15.374 ( 14.878 2.831 -1.088) 15.184 ======================= Grid point 56 (24/56) ======================= q-point: ( 0.17 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 7.264 6.030 8.633) 12.793 0.583 ( 5.150 11.519 10.388) 16.343 0.918 ( -6.607 1.827 -10.806) 12.797 1.043 ( 6.385 3.156 12.137) 14.072 1.067 ( 1.925 5.538 -10.923) 12.397 1.219 ( 8.431 5.172 5.638) 11.385 1.266 ( 3.690 6.355 2.033) 7.625 1.340 ( -1.658 3.753 -0.897) 4.200 1.376 ( -0.433 -0.174 3.934) 3.961 1.414 ( -5.552 -0.407 -1.261) 5.708 1.420 ( -2.423 3.475 0.403) 4.255 1.481 ( 4.109 -0.773 -0.592) 4.223 1.671 ( -3.218 -2.502 3.182) 5.171 1.694 ( 4.997 -1.851 0.223) 5.333 1.756 ( 0.117 5.108 -0.660) 5.152 1.825 ( -1.073 -2.714 0.560) 2.972 1.848 ( 1.131 -0.386 1.707) 2.084 1.886 ( -2.015 -0.329 -0.959) 2.256 1.932 ( -0.390 3.665 0.330) 3.701 1.939 ( 1.354 0.682 0.906) 1.766 2.014 ( -1.036 -3.215 -0.834) 3.479 2.133 ( -2.187 0.471 -2.534) 3.380 2.149 ( 0.737 0.097 -1.990) 2.124 2.178 ( 0.585 -4.208 -4.436) 6.142 2.189 ( 3.213 -1.068 -2.091) 3.980 2.320 ( 1.620 1.031 -3.340) 3.852 2.358 ( 0.563 0.466 -5.823) 5.869 2.442 ( -0.701 -0.616 -1.365) 1.654 2.457 ( 0.724 2.330 -1.307) 2.768 2.559 ( -2.586 0.994 0.119) 2.773 2.593 ( -5.266 -1.361 0.998) 5.530 2.622 ( -0.344 -1.582 3.824) 4.152 2.757 ( 1.573 -0.689 -0.045) 1.718 2.823 ( -0.267 -0.450 -4.111) 4.144 2.844 ( 2.523 -3.647 -1.103) 4.570 2.878 ( -4.007 -1.506 -3.670) 5.638 2.973 ( -4.775 -4.789 3.444) 7.588 3.013 ( -0.499 -2.306 0.644) 2.445 3.150 ( 0.403 3.754 1.298) 3.993 3.175 ( -5.260 2.460 2.594) 6.360 3.199 ( 0.588 0.450 5.033) 5.087 3.271 ( -1.271 2.119 -1.041) 2.681 3.382 ( -3.051 -2.637 3.797) 5.539 3.405 ( 4.169 -3.047 4.455) 6.820 3.512 ( -0.521 -1.585 -2.936) 3.377 3.649 ( -0.312 -0.887 0.705) 1.176 3.734 ( 0.506 -3.052 0.275) 3.106 3.811 ( 1.830 -0.424 1.280) 2.273 4.032 ( -4.488 -2.657 0.273) 5.223 4.087 ( -3.074 -1.806 -0.308) 3.578 4.188 ( 1.812 -2.951 -0.576) 3.510 4.291 ( 1.525 -4.491 -0.605) 4.782 4.643 ( 1.034 3.889 3.951) 5.640 4.788 ( -8.371 -0.748 -1.424) 8.524 4.827 ( -3.321 -0.160 -2.098) 3.932 4.955 ( -2.853 -1.334 0.537) 3.194 5.028 ( -6.304 -4.544 1.946) 8.011 5.262 ( -5.317 2.316 0.003) 5.799 5.297 ( -15.453 3.660 4.048) 16.389 5.402 ( 6.058 -8.190 2.300) 10.443 5.727 ( -3.166 -2.045 2.245) 4.387 5.789 ( 7.766 0.914 2.624) 8.248 5.854 ( 3.675 -6.599 -3.784) 8.448 6.200 ( 9.692 5.975 1.247) 11.453 6.216 ( -4.168 -3.039 -0.128) 5.160 6.599 ( 2.912 5.147 -6.370) 8.691 6.921 ( 7.586 13.004 -3.628) 15.485 7.088 ( 4.396 6.811 -2.720) 8.551 10.315 ( -1.562 0.297 -1.764) 2.375 10.361 ( -1.243 -1.188 -2.230) 2.816 10.886 ( 8.418 -1.412 6.433) 10.688 10.891 ( 2.834 -0.833 5.945) 6.638 11.713 ( -0.742 -5.793 -0.530) 5.864 12.024 ( -1.150 -0.662 -1.916) 2.331 12.226 ( 7.310 -11.181 0.523) 13.369 12.289 ( 8.202 -6.507 -6.747) 12.455 13.820 ( -0.085 0.716 4.610) 4.666 13.867 ( -1.448 1.549 5.350) 5.754 14.269 ( -1.698 4.544 -1.928) 5.220 14.407 ( -8.585 13.459 -8.233) 17.962 14.997 ( -3.367 -0.201 2.522) 4.212 15.168 ( -3.059 -2.346 -4.534) 5.951 15.294 ( 1.350 1.807 0.076) 2.257 15.600 ( 3.201 -2.156 -0.790) 3.939 ======================= Grid point 57 (25/56) ======================= q-point: ( 0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 5.690 8.034 8.498) 13.005 0.741 ( 9.816 5.402 0.630) 11.222 0.802 ( 0.411 4.914 -5.521) 7.403 1.067 ( -1.903 4.447 -0.706) 4.888 1.088 ( 1.161 3.941 -4.614) 6.178 1.220 ( -6.996 1.383 -4.097) 8.224 1.273 ( -2.113 1.683 0.888) 2.843 1.314 ( -4.944 1.782 -0.539) 5.283 1.366 ( 1.723 3.230 -0.309) 3.674 1.406 ( 2.412 2.626 -0.113) 3.567 1.541 ( 3.537 0.271 4.286) 5.564 1.594 ( 2.187 -0.536 5.119) 5.592 1.599 ( 6.258 1.784 -0.063) 6.508 1.701 ( -1.476 6.154 -5.861) 8.625 1.806 ( -0.978 -0.415 3.274) 3.442 1.813 ( 0.650 -1.312 1.069) 1.813 1.826 ( -1.276 -3.451 2.183) 4.278 1.876 ( 2.627 0.394 -0.528) 2.708 1.928 ( 0.338 0.436 -0.213) 0.592 1.990 ( 1.483 -3.831 0.390) 4.126 2.060 ( 5.297 -0.357 2.016) 5.679 2.100 ( -1.464 -0.762 -1.178) 2.027 2.174 ( 2.800 5.077 1.254) 5.932 2.199 ( 1.430 -4.598 -2.531) 5.439 2.271 ( -0.708 1.906 1.019) 2.274 2.285 ( 0.088 2.308 0.110) 2.313 2.355 ( -0.096 0.899 -4.672) 4.759 2.399 ( -1.860 -1.411 -0.578) 2.406 2.486 ( -0.321 -1.569 -3.029) 3.426 2.515 ( -0.647 0.209 -0.079) 0.685 2.544 ( 1.051 3.355 -2.409) 4.262 2.599 ( -6.646 0.901 2.882) 7.300 2.684 ( -3.290 -1.037 0.727) 3.525 2.756 ( -2.445 0.743 1.411) 2.919 2.830 ( 0.905 -1.612 -4.343) 4.720 2.878 ( 0.311 -2.164 0.533) 2.250 2.941 ( 0.399 -5.924 -2.035) 6.276 2.996 ( -2.153 -4.332 1.042) 4.949 3.067 ( -2.029 0.200 1.366) 2.454 3.158 ( -0.985 1.630 -0.650) 2.012 3.190 ( -1.644 0.015 -2.927) 3.357 3.266 ( -1.444 2.494 4.082) 4.997 3.336 ( -1.560 -0.303 3.329) 3.688 3.473 ( 1.277 -3.508 -0.993) 3.863 3.501 ( 0.826 -2.874 -1.163) 3.209 3.623 ( -2.368 -2.103 1.733) 3.610 3.759 ( 1.130 -3.169 1.719) 3.778 3.840 ( 0.240 -1.806 0.649) 1.934 3.952 ( -1.732 -2.758 0.045) 3.256 4.016 ( -2.990 -1.264 0.511) 3.286 4.232 ( 2.024 -4.396 -0.061) 4.840 4.317 ( 0.817 -3.681 -0.346) 3.786 4.620 ( -2.591 -0.579 -0.213) 2.664 4.720 ( -0.133 2.234 -1.172) 2.526 4.747 ( -1.002 -3.591 2.163) 4.310 4.866 ( -5.285 0.403 2.999) 6.090 4.947 ( -2.493 2.521 1.616) 3.896 5.055 ( -5.482 5.199 -1.152) 7.642 5.119 ( -7.216 0.633 -1.579) 7.414 5.317 ( -10.121 5.260 -0.256) 11.409 5.776 ( 7.346 -8.935 0.160) 11.568 5.872 ( 2.583 -1.960 4.914) 5.887 6.032 ( 5.045 -6.877 0.627) 8.552 6.109 ( -3.905 -0.364 -0.919) 4.029 6.359 ( 4.560 7.870 1.844) 9.280 6.647 ( 2.810 7.370 -5.035) 9.358 7.098 ( 8.057 7.008 -6.541) 12.523 7.158 ( 0.694 1.337 1.986) 2.493 10.309 ( 0.936 1.011 -3.559) 3.816 10.357 ( 0.896 -0.101 -3.038) 3.169 10.942 ( 1.468 0.013 9.220) 9.337 11.060 ( 4.955 -2.043 7.469) 9.193 11.693 ( 0.563 -2.347 -1.971) 3.116 12.032 ( 1.277 -1.350 -3.700) 4.141 12.319 ( 2.316 -6.854 0.264) 7.239 12.429 ( 4.657 -11.065 -8.327) 14.610 13.821 ( -0.547 2.388 4.535) 5.154 13.851 ( -0.499 0.813 5.458) 5.541 14.215 ( -2.677 8.614 -3.821) 9.796 14.268 ( -3.568 6.253 -3.659) 8.076 14.934 ( -2.057 0.584 0.720) 2.256 15.111 ( -1.572 -2.554 -5.038) 5.863 15.346 ( 2.663 1.155 2.166) 3.621 15.591 ( -2.581 -0.435 1.203) 2.881 ======================= Grid point 58 (26/56) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -2.488 9.812 3.703) 10.779 0.821 ( 5.429 3.854 -0.809) 6.706 0.941 ( -9.375 1.297 -8.531) 12.742 1.054 ( -1.551 0.635 0.537) 1.760 1.071 ( 6.068 3.065 1.194) 6.902 1.112 ( 3.122 5.185 2.222) 6.447 1.229 ( -2.129 4.818 -0.004) 5.267 1.255 ( 1.685 2.756 -2.091) 3.848 1.396 ( -0.498 2.771 -5.252) 5.959 1.462 ( 0.428 1.814 0.485) 1.926 1.497 ( 0.996 4.961 -3.444) 6.121 1.610 ( -1.956 0.477 0.548) 2.087 1.653 ( -1.028 2.552 -0.553) 2.807 1.723 ( 0.516 -0.268 0.356) 0.681 1.770 ( -2.789 -0.466 -0.143) 2.831 1.834 ( 2.122 -0.880 1.721) 2.870 1.868 ( 3.427 -0.338 2.533) 4.275 1.913 ( -2.428 -0.920 -1.170) 2.848 1.927 ( -0.544 -0.635 1.281) 1.530 2.038 ( 2.522 -1.876 2.446) 3.984 2.045 ( -1.017 -1.944 -0.839) 2.349 2.164 ( 1.004 -0.957 3.576) 3.835 2.165 ( -4.330 1.173 -0.772) 4.552 2.201 ( -1.649 -0.318 2.823) 3.285 2.217 ( -2.241 0.349 0.451) 2.313 2.309 ( -0.502 3.371 2.036) 3.970 2.316 ( -0.176 1.329 -2.010) 2.416 2.387 ( -2.215 -3.877 1.087) 4.596 2.469 ( 2.781 0.566 5.004) 5.753 2.522 ( 3.624 1.316 -1.216) 4.043 2.578 ( 4.883 2.394 -4.013) 6.758 2.585 ( 4.509 1.495 -0.840) 4.824 2.690 ( 0.904 -2.040 0.129) 2.235 2.774 ( -3.081 0.901 -3.746) 4.933 2.791 ( -0.538 -1.187 0.001) 1.303 2.892 ( 1.555 -4.233 0.800) 4.580 2.922 ( 2.028 -2.920 0.761) 3.636 3.001 ( -5.014 -3.194 -3.416) 6.856 3.037 ( 2.222 -4.053 0.583) 4.659 3.069 ( -3.517 0.519 -4.658) 5.859 3.189 ( 0.176 1.344 -1.449) 1.984 3.224 ( -0.994 2.014 -0.505) 2.302 3.326 ( -0.368 1.118 3.960) 4.131 3.468 ( -1.608 -2.208 -1.827) 3.286 3.513 ( 0.022 -3.621 2.892) 4.634 3.579 ( -0.847 -3.297 -0.704) 3.476 3.772 ( 0.091 -2.036 1.262) 2.397 3.819 ( -1.116 -1.954 -0.435) 2.292 3.937 ( -1.444 -3.251 2.356) 4.267 4.014 ( 2.781 -2.691 0.569) 3.911 4.266 ( 0.882 -4.151 0.883) 4.335 4.312 ( -1.289 -2.699 -0.869) 3.114 4.614 ( 1.150 -1.505 1.235) 2.261 4.681 ( -1.123 -3.398 -1.416) 3.849 4.776 ( 0.827 2.577 2.334) 3.574 4.831 ( -2.939 3.413 3.888) 5.950 4.854 ( 0.335 1.088 0.985) 1.505 5.009 ( -0.162 0.145 -3.196) 3.203 5.098 ( 0.918 4.741 -0.710) 4.881 5.145 ( 1.148 4.878 -1.881) 5.353 5.872 ( -2.629 1.924 4.898) 5.882 5.940 ( 2.596 -8.738 0.341) 9.121 5.981 ( -1.207 -8.623 0.895) 8.753 6.142 ( 2.249 -1.728 -0.377) 2.862 6.396 ( -1.236 8.461 1.916) 8.762 6.679 ( 0.243 10.847 -5.901) 12.350 7.094 ( -5.443 -0.721 1.723) 5.754 7.254 ( 6.398 4.536 -4.626) 9.105 10.325 ( 0.641 1.050 -3.919) 4.108 10.368 ( 0.220 0.325 -3.370) 3.393 10.989 ( 1.701 -0.614 11.468) 11.610 11.103 ( -1.021 -1.426 5.215) 5.502 11.735 ( 2.602 -2.501 1.904) 4.080 12.033 ( -1.116 -1.926 -6.535) 6.904 12.320 ( -2.424 -8.274 -0.891) 8.668 12.465 ( -0.041 -7.695 -7.449) 10.710 13.814 ( -0.573 2.752 4.849) 5.605 13.854 ( -0.274 0.991 5.401) 5.498 14.183 ( 1.078 11.556 -3.925) 12.252 14.227 ( -0.192 2.468 -3.972) 4.680 14.914 ( -0.166 0.452 1.278) 1.366 15.085 ( -0.398 -3.151 -5.597) 6.435 15.402 ( 2.098 1.495 3.819) 4.607 15.520 ( -3.990 0.291 0.299) 4.011 ======================= Grid point 59 (27/56) ======================= q-point: (-0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -10.044 6.725 1.270) 12.154 0.691 ( -8.526 10.091 -2.936) 13.533 0.896 ( -2.698 1.420 -4.289) 5.262 1.023 ( 6.679 0.469 6.214) 9.135 1.141 ( -0.911 5.179 6.454) 8.325 1.192 ( -0.103 6.035 -4.518) 7.540 1.300 ( 5.039 2.712 -0.966) 5.803 1.314 ( 1.993 4.406 -2.645) 5.512 1.349 ( -1.481 1.795 -6.447) 6.854 1.442 ( -4.426 5.358 1.192) 7.051 1.451 ( -5.663 0.150 3.862) 6.857 1.543 ( -0.662 2.203 -1.859) 2.958 1.615 ( -1.776 3.926 -0.389) 4.327 1.674 ( -1.480 -1.086 2.182) 2.851 1.772 ( 0.959 -3.478 3.468) 5.004 1.858 ( 0.876 -1.799 0.834) 2.168 1.899 ( -0.523 0.032 1.189) 1.300 1.928 ( -0.888 -0.353 0.452) 1.058 1.933 ( 4.305 -0.783 -0.713) 4.433 2.006 ( -2.036 -2.347 -1.158) 3.316 2.073 ( -0.777 0.154 0.256) 0.832 2.106 ( 0.813 -1.624 -1.924) 2.646 2.134 ( -2.440 -1.077 -0.627) 2.739 2.152 ( -0.896 1.749 3.453) 3.973 2.218 ( 1.041 0.868 -1.191) 1.805 2.271 ( -1.248 3.822 -1.209) 4.198 2.362 ( 2.953 -2.349 1.529) 4.071 2.390 ( 2.131 -3.267 -1.005) 4.028 2.516 ( -6.359 0.354 -4.550) 7.827 2.573 ( 3.672 -1.933 0.831) 4.233 2.591 ( -2.015 0.428 -1.255) 2.412 2.687 ( 4.868 0.061 -0.992) 4.968 2.738 ( 2.502 2.974 -2.695) 4.730 2.752 ( 2.995 0.287 -0.232) 3.018 2.769 ( -3.079 -2.113 0.004) 3.734 2.847 ( -4.736 -1.316 -2.004) 5.308 2.959 ( 4.622 -0.814 3.768) 6.018 2.992 ( 3.627 -0.417 0.467) 3.680 3.075 ( 3.578 -2.843 -3.470) 5.738 3.104 ( 3.173 -2.764 2.682) 4.990 3.197 ( -2.018 -0.120 0.101) 2.024 3.209 ( 1.683 1.797 1.559) 2.914 3.298 ( -2.490 0.355 1.746) 3.061 3.464 ( 2.372 0.429 -2.538) 3.500 3.523 ( 0.594 -3.626 5.155) 6.331 3.570 ( -0.524 -2.607 -0.939) 2.820 3.773 ( -0.137 -1.682 1.190) 2.065 3.801 ( -1.144 -2.867 0.727) 3.172 3.926 ( 0.838 -3.693 0.354) 3.804 4.077 ( 2.636 -1.594 0.321) 3.097 4.241 ( -3.046 -2.193 -0.893) 3.858 4.279 ( -1.644 -2.728 0.630) 3.246 4.608 ( -2.459 -0.033 -0.345) 2.483 4.692 ( 3.088 -1.228 -0.209) 3.329 4.789 ( 0.317 0.815 1.762) 1.967 4.803 ( -0.689 1.532 0.903) 1.907 4.894 ( 4.184 0.513 2.647) 4.978 5.118 ( 6.281 1.714 -2.040) 6.822 5.141 ( 10.883 2.666 -0.721) 11.228 5.339 ( 10.840 2.327 0.152) 11.088 5.712 ( -10.441 -2.691 1.349) 10.866 5.889 ( -4.436 -6.071 3.067) 8.121 6.073 ( 4.331 -5.220 2.211) 7.134 6.159 ( -0.797 -1.987 -3.024) 3.705 6.325 ( -5.014 8.002 3.539) 10.085 6.627 ( -4.111 12.353 -5.853) 14.274 6.943 ( -8.287 -0.339 -1.914) 8.512 7.367 ( 4.560 2.756 -2.539) 5.902 10.321 ( -0.334 0.753 -3.687) 3.778 10.359 ( -0.301 0.282 -3.132) 3.159 10.996 ( -4.532 -2.645 6.228) 8.144 11.111 ( 3.232 -1.022 12.602) 13.050 11.779 ( -0.041 -4.633 2.343) 5.192 11.941 ( -6.349 -5.196 -13.224) 15.562 12.220 ( -6.081 -7.540 0.354) 9.693 12.414 ( -3.716 -4.008 -5.480) 7.740 13.811 ( -0.333 2.062 4.793) 5.228 13.856 ( -0.007 1.152 5.656) 5.772 14.239 ( 1.772 3.349 -3.996) 5.507 14.272 ( 8.075 15.743 -3.854) 18.108 14.926 ( 1.140 0.321 2.046) 2.364 15.065 ( -1.000 -3.211 -6.937) 7.709 15.426 ( -3.092 0.013 1.681) 3.519 15.443 ( -0.648 2.210 2.877) 3.685 ======================= Grid point 60 (28/56) ======================= q-point: (-0.17 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -6.423 9.308 4.110) 12.032 0.553 ( -5.731 12.988 7.267) 15.949 0.876 ( 1.559 1.249 -2.867) 3.494 0.968 ( -10.838 11.062 12.738) 20.052 1.186 ( -1.039 2.247 -5.045) 5.619 1.203 ( 0.830 2.390 -4.092) 4.811 1.230 ( -0.420 4.158 3.845) 5.679 1.273 ( -2.065 4.590 2.590) 5.660 1.359 ( 1.552 1.462 -2.684) 3.428 1.375 ( 1.421 2.931 -1.794) 3.718 1.513 ( 0.799 -0.351 0.618) 1.069 1.543 ( 0.164 1.403 -3.041) 3.353 1.601 ( 2.202 4.252 0.898) 4.872 1.689 ( 0.659 -2.645 2.601) 3.768 1.777 ( -1.878 -3.992 3.211) 5.456 1.827 ( -4.026 -0.265 1.606) 4.343 1.854 ( -2.056 -0.497 1.093) 2.380 1.922 ( 0.932 2.640 2.045) 3.466 1.939 ( 0.450 -2.465 4.037) 4.751 2.009 ( 0.900 -2.068 -0.350) 2.282 2.048 ( -3.876 -0.546 -0.808) 3.997 2.092 ( -0.258 -2.527 -3.855) 4.616 2.146 ( 3.094 -2.305 -0.884) 3.958 2.197 ( 1.980 0.969 -4.008) 4.575 2.211 ( -0.828 1.630 -5.696) 5.982 2.326 ( -0.017 1.545 -0.208) 1.559 2.351 ( 1.513 0.324 -5.737) 5.942 2.385 ( -2.521 3.930 -4.321) 6.362 2.465 ( 3.989 -0.944 0.948) 4.207 2.553 ( 1.099 -3.483 -3.591) 5.121 2.638 ( -4.973 -2.813 -1.629) 5.941 2.654 ( 2.088 -3.828 1.426) 4.588 2.726 ( -1.407 0.376 3.559) 3.845 2.784 ( 1.472 -1.249 -4.629) 5.016 2.809 ( 1.738 1.282 -2.056) 2.982 2.883 ( 5.186 2.189 1.051) 5.726 3.043 ( -2.428 -5.122 2.035) 6.023 3.047 ( 2.125 -0.745 1.645) 2.789 3.110 ( 3.833 1.577 2.755) 4.977 3.158 ( -0.475 0.219 -0.152) 0.545 3.186 ( -2.097 -3.240 5.273) 6.534 3.248 ( 5.469 1.547 -1.266) 5.823 3.313 ( 4.111 0.448 5.096) 6.563 3.515 ( -3.531 -2.205 6.999) 8.143 3.525 ( 2.346 -1.154 -1.790) 3.169 3.581 ( 2.778 0.229 -2.526) 3.761 3.759 ( -2.444 -4.027 -0.020) 4.710 3.768 ( -0.670 -2.683 1.963) 3.391 3.991 ( 5.819 -1.613 -0.013) 6.039 4.121 ( 1.339 -1.402 0.375) 1.974 4.175 ( -2.436 -0.308 -0.624) 2.534 4.240 ( -1.812 -2.349 0.781) 3.068 4.596 ( 2.161 1.905 3.494) 4.529 4.724 ( -1.262 2.729 2.778) 4.094 4.774 ( 4.108 1.690 -1.641) 4.736 4.897 ( 5.139 -4.613 0.481) 6.922 5.008 ( 4.566 -1.215 1.544) 4.970 5.254 ( 3.663 0.899 -0.362) 3.789 5.401 ( 9.581 2.254 0.086) 9.843 5.484 ( -4.847 -7.125 4.902) 9.914 5.571 ( 7.792 3.066 0.207) 8.376 5.758 ( -7.098 -2.338 0.131) 7.474 6.041 ( -10.297 1.980 -3.413) 11.027 6.166 ( 4.998 -1.619 5.240) 7.421 6.265 ( -1.189 -0.650 0.341) 1.397 6.510 ( -6.179 11.823 -8.357) 15.742 6.770 ( -5.527 2.608 -0.239) 6.116 7.413 ( -1.444 1.899 -8.196) 8.537 10.320 ( 1.287 0.089 -2.190) 2.542 10.365 ( 1.488 -0.678 -2.142) 2.695 10.857 ( -7.771 -2.019 4.225) 9.073 11.215 ( -0.711 -13.110 13.278) 18.673 11.557 ( -14.097 -4.706 -7.942) 16.851 11.901 ( 3.189 -2.192 -2.881) 4.825 12.117 ( -2.995 -2.002 1.939) 4.091 12.303 ( -5.804 -1.127 -3.513) 6.877 13.812 ( -0.194 1.404 4.651) 4.862 13.872 ( 0.569 0.704 5.714) 5.785 14.273 ( 1.594 4.645 -2.941) 5.724 14.534 ( 15.911 19.058 -10.456) 26.939 14.978 ( 3.937 1.111 2.820) 4.968 15.021 ( -0.953 -1.364 -3.406) 3.791 15.348 ( -3.245 -0.042 -0.565) 3.295 15.419 ( -3.117 2.330 4.020) 5.596 ======================= Grid point 61 (29/56) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.324 10.747 9.284) 14.205 0.721 ( 0.968 11.997 7.470) 14.165 0.999 ( 5.315 3.013 -5.744) 8.386 1.146 ( -3.710 4.916 -9.817) 11.589 1.190 ( -1.292 -0.908 4.456) 4.728 1.240 ( -0.247 10.369 3.871) 11.071 1.292 ( 0.037 4.308 0.892) 4.399 1.355 ( 0.039 3.991 3.010) 4.999 1.415 ( 2.122 2.532 1.312) 3.554 1.493 ( 1.000 3.852 1.322) 4.193 1.524 ( -2.226 0.172 3.148) 3.859 1.537 ( -0.231 1.343 -2.407) 2.766 1.584 ( -3.640 1.933 1.488) 4.382 1.636 ( 0.636 -3.178 2.939) 4.375 1.776 ( -0.293 -1.207 1.405) 1.875 1.819 ( 0.692 -2.326 -0.849) 2.571 1.853 ( 1.125 3.437 0.966) 3.744 1.896 ( 0.020 -2.939 1.523) 3.310 1.908 ( -2.946 0.000 -0.028) 2.946 1.988 ( 1.660 0.369 0.075) 1.702 2.045 ( 1.744 -1.710 -1.163) 2.705 2.063 ( 0.625 -0.795 -1.278) 1.630 2.100 ( 0.449 -2.161 -0.748) 2.331 2.184 ( -1.723 1.987 -8.210) 8.621 2.271 ( -6.670 2.178 -1.426) 7.160 2.319 ( 0.980 2.035 -2.022) 3.032 2.337 ( 5.270 3.239 -3.336) 7.028 2.454 ( -2.818 -1.204 -7.156) 7.784 2.489 ( -0.929 -1.285 -1.167) 1.969 2.532 ( 4.140 1.283 3.975) 5.881 2.551 ( 4.975 -3.493 -2.300) 6.499 2.628 ( -2.049 -4.683 -0.392) 5.126 2.700 ( 0.812 0.122 -0.132) 0.832 2.748 ( -1.638 -1.202 -2.213) 3.004 2.822 ( -2.501 -5.344 2.135) 6.275 2.863 ( 1.146 -3.818 0.725) 4.051 2.928 ( -0.250 0.352 -2.511) 2.547 3.023 ( -3.073 -3.547 2.497) 5.316 3.081 ( 3.306 -4.428 -1.782) 5.806 3.204 ( -1.330 0.518 -1.099) 1.802 3.260 ( 3.706 0.512 3.433) 5.077 3.285 ( -0.449 -1.567 4.637) 4.915 3.386 ( -1.673 2.476 2.538) 3.921 3.437 ( -2.298 -0.378 5.981) 6.418 3.462 ( 0.180 0.043 -0.684) 0.709 3.637 ( 1.937 -0.407 -2.521) 3.205 3.692 ( -1.596 -2.852 0.983) 3.413 3.725 ( 2.440 -2.495 0.581) 3.538 4.057 ( 0.542 -2.752 0.663) 2.882 4.091 ( -1.693 -1.823 -0.176) 2.494 4.099 ( 1.044 -1.897 0.392) 2.201 4.173 ( -0.293 -2.686 -1.757) 3.223 4.707 ( 1.336 3.065 4.706) 5.773 4.799 ( 3.480 -4.167 3.405) 6.408 4.888 ( 2.444 0.637 -0.347) 2.549 4.940 ( 0.077 -3.240 -2.476) 4.079 4.963 ( 3.037 0.119 3.829) 4.889 5.114 ( -7.088 -2.800 -0.248) 7.625 5.489 ( 0.106 3.681 1.956) 4.170 5.549 ( 2.238 5.205 4.617) 7.308 5.661 ( -3.239 0.117 -0.634) 3.302 5.718 ( -0.541 2.688 0.575) 2.802 5.982 ( -0.385 -2.282 -3.388) 4.103 6.105 ( -5.430 -3.276 -5.841) 8.621 6.241 ( 1.833 5.993 7.138) 9.499 6.588 ( 4.600 2.506 -5.641) 7.698 6.933 ( 3.224 7.606 4.125) 9.234 7.297 ( -5.207 -0.701 -11.039) 12.226 10.334 ( 0.209 -0.754 -0.956) 1.236 10.349 ( -0.436 -1.784 -0.903) 2.047 10.740 ( 0.420 -0.610 2.516) 2.623 10.832 ( -3.232 -3.599 1.496) 5.064 11.540 ( 2.576 -0.978 7.635) 8.117 11.857 ( 1.951 -9.130 -3.763) 10.066 12.097 ( -0.143 1.180 1.286) 1.751 12.182 ( -0.381 -1.331 -1.857) 2.317 13.870 ( -0.383 4.093 4.427) 6.042 13.944 ( 0.256 3.369 3.931) 5.183 14.409 ( -0.349 6.826 -2.640) 7.327 14.717 ( -3.832 0.116 -13.470) 14.005 15.006 ( 0.458 -0.376 3.509) 3.559 15.139 ( 1.274 -4.462 -0.129) 4.642 15.382 ( -3.162 2.308 0.416) 3.937 15.414 ( 7.179 1.209 -0.772) 7.321 ======================= Grid point 62 (30/56) ======================= q-point: ( 0.17 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 5.308 9.606 6.752) 12.885 0.822 ( 5.703 11.150 6.770) 14.237 0.994 ( -4.286 5.259 -7.218) 9.906 1.149 ( 4.019 4.199 0.762) 5.862 1.185 ( 0.718 5.421 -5.467) 7.732 1.259 ( 2.290 2.385 5.245) 6.200 1.338 ( 3.316 -0.929 0.283) 3.455 1.392 ( -6.517 2.266 -2.774) 7.436 1.414 ( 1.517 2.972 2.987) 4.479 1.483 ( 3.999 1.635 0.580) 4.359 1.492 ( -2.557 4.563 1.017) 5.329 1.519 ( -0.468 4.825 1.005) 4.950 1.595 ( 1.754 -1.420 1.282) 2.596 1.655 ( 2.804 -1.484 2.945) 4.328 1.782 ( -3.278 -2.215 1.467) 4.220 1.794 ( 2.421 -2.607 0.012) 3.558 1.860 ( 0.067 -1.102 1.405) 1.787 1.886 ( -1.366 3.875 -0.317) 4.120 1.934 ( 2.628 -0.901 0.296) 2.794 1.979 ( -0.625 0.301 -0.051) 0.696 2.047 ( -0.754 -0.229 -4.387) 4.457 2.086 ( 0.183 -2.711 0.877) 2.855 2.099 ( -2.328 3.695 -1.065) 4.495 2.167 ( 2.646 1.513 0.237) 3.057 2.196 ( 2.633 -0.061 -2.394) 3.559 2.350 ( 0.387 1.576 -2.095) 2.650 2.383 ( -0.660 -0.079 -8.634) 8.660 2.433 ( 0.625 2.016 -0.618) 2.200 2.509 ( 3.354 2.004 -2.122) 4.446 2.530 ( -4.295 -2.960 1.770) 5.509 2.569 ( -3.903 0.832 -0.512) 4.023 2.625 ( 2.882 -0.570 5.148) 5.927 2.723 ( 3.009 -2.811 -5.203) 6.635 2.754 ( -1.195 -4.516 -2.195) 5.162 2.794 ( 3.237 -2.439 0.783) 4.128 2.854 ( -4.158 -2.047 -1.727) 4.946 2.902 ( -2.258 -0.879 -0.874) 2.576 2.952 ( -2.910 -3.074 -0.519) 4.264 3.123 ( -2.600 -7.313 3.509) 8.518 3.155 ( 0.315 -2.181 -2.448) 3.293 3.245 ( -4.586 2.326 2.266) 5.619 3.312 ( -4.033 1.623 0.941) 4.448 3.319 ( 1.213 0.164 7.193) 7.296 3.411 ( 2.043 -0.060 2.862) 3.517 3.488 ( -0.228 0.534 -0.814) 1.000 3.629 ( -2.275 -1.114 -0.585) 2.600 3.670 ( -0.374 -3.093 0.014) 3.115 3.771 ( 1.489 -3.584 0.909) 3.987 3.987 ( -4.395 -1.574 -0.161) 4.671 4.050 ( -2.105 -0.998 0.771) 2.454 4.126 ( -0.044 -2.988 -0.778) 3.088 4.189 ( 1.700 -5.025 -0.180) 5.308 4.720 ( -1.482 1.981 3.385) 4.192 4.734 ( -7.446 -4.163 -0.646) 8.555 4.812 ( -4.758 -0.704 -2.603) 5.469 4.911 ( -0.987 -1.559 2.511) 3.116 5.004 ( -0.756 1.644 -0.158) 1.816 5.222 ( 7.745 -5.864 5.598) 11.213 5.370 ( -4.580 6.091 -0.788) 7.661 5.412 ( -11.912 6.491 1.935) 13.703 5.660 ( -1.762 -4.288 -0.252) 4.643 5.822 ( -2.032 0.601 -2.756) 3.477 5.827 ( 3.684 2.185 3.313) 5.415 6.102 ( 0.846 -6.154 0.315) 6.220 6.373 ( 8.600 9.423 1.492) 12.844 6.702 ( 4.590 3.597 -6.885) 9.023 7.043 ( 5.802 3.272 6.363) 9.212 7.218 ( -0.033 3.231 -10.776) 11.250 10.322 ( -0.212 0.354 -1.325) 1.388 10.339 ( 0.133 -0.794 -1.338) 1.562 10.850 ( 7.840 -1.734 3.669) 8.828 10.872 ( 4.207 -1.215 2.625) 5.105 11.603 ( 2.198 -4.042 2.134) 5.072 11.861 ( -0.126 -11.764 -3.045) 12.152 12.127 ( 2.907 0.942 2.478) 3.935 12.232 ( 4.248 -2.064 -2.585) 5.384 13.868 ( -0.333 3.898 4.327) 5.834 13.941 ( -1.019 3.704 4.582) 5.980 14.374 ( -2.411 5.973 -2.519) 6.916 14.576 ( -6.845 3.919 -10.591) 13.205 14.992 ( -2.139 -0.202 2.920) 3.625 15.104 ( -2.679 -3.821 -2.114) 5.123 15.345 ( 0.247 3.182 -0.312) 3.207 15.547 ( 3.375 -2.953 0.865) 4.567 ======================= Grid point 63 (31/56) ======================= q-point: ( 0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 9.158 6.445 3.291) 11.672 0.886 ( 0.129 6.893 -2.341) 7.281 0.999 ( 5.245 13.311 2.299) 14.490 1.164 ( -3.308 3.901 2.344) 5.626 1.195 ( -0.626 6.456 -7.352) 9.804 1.242 ( -4.397 0.591 -1.209) 4.598 1.307 ( -0.246 1.867 2.782) 3.359 1.361 ( -5.371 2.051 -3.851) 6.919 1.410 ( 3.011 -1.222 -0.485) 3.286 1.449 ( 2.509 4.509 -0.468) 5.181 1.561 ( 1.232 -0.649 2.198) 2.602 1.577 ( 2.692 2.364 0.434) 3.609 1.670 ( 6.456 2.125 2.521) 7.249 1.735 ( 3.079 -3.654 2.777) 5.526 1.744 ( -0.044 -3.091 2.059) 3.714 1.830 ( -2.559 4.759 -1.416) 5.586 1.849 ( 0.119 2.675 2.379) 3.582 1.874 ( 1.072 -2.878 -0.059) 3.072 1.948 ( 0.508 1.034 0.354) 1.205 1.966 ( -2.126 2.638 -5.994) 6.885 2.045 ( 2.275 -1.364 0.166) 2.658 2.081 ( 2.285 -2.108 0.646) 3.175 2.090 ( -1.475 -2.061 0.607) 2.606 2.269 ( 4.308 1.964 1.390) 4.934 2.286 ( -3.513 0.251 -0.674) 3.586 2.313 ( 6.141 -3.138 -0.759) 6.938 2.380 ( -4.539 1.169 0.230) 4.693 2.413 ( 2.046 1.151 -2.510) 3.436 2.417 ( -1.357 1.741 2.249) 3.152 2.546 ( 1.081 2.346 -1.364) 2.921 2.599 ( -0.110 2.321 -4.265) 4.857 2.638 ( -4.925 1.070 5.046) 7.132 2.667 ( -2.580 -0.460 -1.305) 2.928 2.761 ( 0.233 -3.528 -1.211) 3.737 2.787 ( -0.198 -1.154 -5.362) 5.488 2.805 ( -1.909 -0.245 0.263) 1.943 2.867 ( 2.300 -3.178 -0.686) 3.982 2.897 ( -3.982 -4.345 -2.147) 6.273 3.040 ( -3.703 -4.246 0.687) 5.676 3.156 ( -2.897 -0.618 2.537) 3.900 3.171 ( -0.375 -1.633 -0.347) 1.711 3.287 ( 2.188 -3.635 0.641) 4.291 3.334 ( -1.534 1.981 5.817) 6.334 3.429 ( -2.150 -1.884 -2.950) 4.108 3.458 ( -0.480 1.375 0.023) 1.457 3.568 ( -3.072 -2.875 1.137) 4.358 3.683 ( 1.535 -4.168 0.393) 4.459 3.778 ( -0.981 -4.665 -0.165) 4.770 3.927 ( -0.673 0.693 0.652) 1.166 3.988 ( -3.529 -0.694 0.524) 3.634 4.135 ( 1.181 -4.776 0.873) 4.996 4.223 ( 1.245 -5.304 0.639) 5.486 4.593 ( -3.563 -2.435 -0.829) 4.395 4.659 ( -3.719 -3.663 -0.542) 5.248 4.788 ( 1.287 3.180 0.823) 3.528 4.872 ( -2.156 0.180 2.205) 3.089 4.989 ( -0.324 2.302 -0.618) 2.406 5.121 ( -8.449 0.878 -1.334) 8.599 5.207 ( -7.093 6.714 0.088) 9.767 5.386 ( -5.840 1.619 3.887) 7.200 5.632 ( 5.969 -4.137 -1.962) 7.522 5.791 ( 2.027 -5.954 2.340) 6.711 5.973 ( 1.888 1.184 3.788) 4.395 6.101 ( 0.363 -0.787 0.008) 0.867 6.529 ( 4.947 8.714 0.660) 10.042 6.786 ( 4.516 4.991 -6.949) 9.674 7.140 ( 1.196 0.927 5.685) 5.883 7.245 ( 3.523 3.484 -8.225) 9.602 10.334 ( 1.177 1.243 -1.899) 2.557 10.357 ( 1.441 0.109 -1.704) 2.234 10.946 ( 2.105 0.261 5.208) 5.624 11.008 ( 4.989 -2.729 4.197) 7.068 11.636 ( 1.517 -2.891 -1.246) 3.494 11.884 ( 2.117 -12.638 -4.716) 13.655 12.192 ( 2.070 -1.020 3.469) 4.167 12.318 ( 3.606 -3.246 -3.157) 5.788 13.871 ( -0.007 3.339 4.400) 5.524 13.922 ( -1.232 3.733 5.277) 6.580 14.315 ( -2.265 4.847 -3.519) 6.404 14.431 ( -4.792 5.922 -7.828) 10.924 14.948 ( -1.774 0.686 1.147) 2.221 15.050 ( -1.857 -3.274 -2.649) 4.602 15.377 ( 2.186 2.095 1.298) 3.294 15.565 ( -1.263 -2.275 1.221) 2.874 ======================= Grid point 64 (32/56) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -0.807 6.342 -4.024) 7.554 0.945 ( 0.953 7.390 2.739) 7.939 0.993 ( -6.560 4.143 -4.831) 9.140 1.115 ( -5.316 5.036 4.537) 8.615 1.155 ( 5.123 5.618 -0.043) 7.603 1.237 ( 5.757 6.234 -1.644) 8.643 1.292 ( -0.383 2.881 -2.478) 3.820 1.338 ( 2.066 3.778 -1.484) 4.555 1.450 ( 0.607 2.617 -1.085) 2.897 1.528 ( 3.491 1.887 -1.894) 4.397 1.576 ( -1.365 4.484 1.866) 5.045 1.620 ( 2.298 1.149 1.755) 3.111 1.717 ( -2.560 -0.470 2.157) 3.380 1.731 ( -2.335 -0.630 0.372) 2.447 1.756 ( -3.454 2.045 0.062) 4.015 1.795 ( 1.398 -1.549 1.233) 2.424 1.884 ( 2.523 0.165 2.915) 3.858 1.894 ( -0.419 -1.108 -0.937) 1.510 1.920 ( 1.083 1.208 1.133) 1.979 2.008 ( -3.421 -1.239 -1.327) 3.873 2.011 ( 2.653 -0.769 -0.656) 2.839 2.089 ( 1.248 -4.712 0.972) 4.971 2.139 ( 0.719 -1.936 -3.774) 4.303 2.229 ( -6.634 1.271 1.297) 6.878 2.260 ( -2.720 -4.544 -0.192) 5.299 2.279 ( -1.962 4.376 1.439) 5.007 2.343 ( 0.518 0.871 -0.884) 1.344 2.429 ( 0.172 2.969 3.800) 4.825 2.486 ( -0.048 2.212 2.194) 3.116 2.527 ( 4.350 0.830 -1.041) 4.550 2.611 ( 0.433 -1.005 -3.662) 3.822 2.644 ( 6.659 4.103 -1.695) 8.003 2.665 ( -1.420 0.264 -0.467) 1.518 2.702 ( -2.704 -6.060 0.067) 6.637 2.754 ( -3.340 -3.143 -2.939) 5.447 2.842 ( 2.109 -4.012 -2.404) 5.130 2.862 ( 4.530 1.060 4.287) 6.327 2.910 ( 1.534 -4.523 -0.800) 4.843 2.975 ( -1.647 -2.463 -1.201) 3.197 3.101 ( -2.701 1.699 -1.717) 3.624 3.176 ( 0.977 -1.787 0.127) 2.040 3.282 ( -2.689 3.283 -1.316) 4.443 3.346 ( 1.170 -2.577 3.161) 4.243 3.394 ( 0.434 -2.405 -1.762) 3.013 3.440 ( -1.035 -2.461 1.585) 3.105 3.514 ( -1.654 -2.289 0.447) 2.860 3.721 ( 1.695 -3.598 0.423) 3.999 3.743 ( -1.905 -5.653 -0.231) 5.970 3.907 ( -2.390 0.819 1.178) 2.788 3.969 ( 2.595 -0.771 0.204) 2.714 4.173 ( 1.769 -4.785 2.578) 5.716 4.232 ( -0.694 -5.049 0.420) 5.114 4.574 ( 1.024 -2.554 -0.098) 2.753 4.603 ( -1.156 -3.912 -1.200) 4.252 4.824 ( 1.072 2.031 2.256) 3.219 4.857 ( -0.133 1.706 2.295) 2.863 4.949 ( -3.692 4.654 -0.589) 5.969 5.013 ( 0.686 0.270 -2.860) 2.954 5.176 ( 4.195 3.002 1.016) 5.257 5.230 ( -4.853 2.845 -1.440) 5.807 5.784 ( 1.301 -5.341 1.811) 5.787 5.819 ( 2.998 -6.088 1.317) 6.913 5.941 ( -2.513 3.890 3.952) 6.088 6.126 ( 0.762 -0.714 0.141) 1.054 6.571 ( -1.129 8.579 0.889) 8.699 6.850 ( 1.759 4.306 -8.249) 9.470 7.104 ( -4.584 2.994 4.335) 6.984 7.323 ( 3.979 1.584 -4.969) 6.560 10.350 ( 0.365 1.376 -2.033) 2.482 10.376 ( 0.292 0.417 -1.840) 1.909 10.984 ( 0.740 0.139 6.888) 6.929 11.058 ( -0.231 -2.777 2.997) 4.093 11.676 ( 1.742 -3.051 1.010) 3.655 11.882 ( -2.432 -11.957 -7.764) 14.463 12.209 ( -1.028 -0.582 3.374) 3.575 12.360 ( 0.480 -3.972 -2.970) 4.983 13.873 ( -0.435 3.103 4.668) 5.622 13.908 ( -0.705 3.257 5.197) 6.173 14.289 ( 0.656 4.428 -4.358) 6.247 14.386 ( 2.078 6.832 -6.686) 9.783 14.928 ( -0.277 0.890 1.116) 1.454 15.019 ( -0.747 -3.035 -3.010) 4.339 15.426 ( 1.814 0.958 2.963) 3.604 15.516 ( -3.088 -0.868 0.062) 3.208 ======================= Grid point 65 (33/56) ======================= q-point: (-0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -8.849 7.106 -2.540) 11.630 0.897 ( -2.259 6.736 -2.128) 7.417 0.948 ( -6.330 5.170 3.219) 8.784 1.062 ( 3.787 3.218 5.652) 7.527 1.251 ( 3.094 3.002 2.092) 4.792 1.325 ( 3.028 6.034 -5.600) 8.771 1.365 ( 0.589 2.991 -4.402) 5.354 1.384 ( 3.685 5.189 -2.740) 6.929 1.439 ( -1.805 5.264 -3.455) 6.550 1.481 ( -2.647 5.426 5.851) 8.407 1.554 ( -1.960 3.480 1.092) 4.140 1.617 ( -5.686 4.080 0.264) 7.003 1.642 ( -3.983 -0.161 -0.705) 4.048 1.683 ( -0.889 -0.810 4.705) 4.856 1.725 ( 0.723 0.929 0.415) 1.249 1.808 ( 0.225 -3.543 -0.016) 3.550 1.861 ( -0.236 -2.849 -0.956) 3.014 1.883 ( -1.083 -2.228 1.499) 2.895 1.947 ( 0.867 0.367 0.608) 1.120 1.995 ( -0.598 1.407 0.450) 1.594 2.038 ( -0.858 -3.387 0.278) 3.505 2.066 ( -1.387 -2.671 -0.143) 3.013 2.114 ( 0.634 0.186 -3.315) 3.381 2.186 ( -2.232 -0.402 0.367) 2.298 2.237 ( 1.934 -0.041 -0.903) 2.135 2.272 ( 2.446 -0.131 1.621) 2.937 2.379 ( -0.894 4.855 0.651) 4.980 2.412 ( 2.978 3.794 -0.512) 4.851 2.482 ( -1.653 -2.732 -0.535) 3.237 2.561 ( -2.942 -0.870 1.132) 3.270 2.586 ( -3.129 -0.992 -2.765) 4.291 2.642 ( 1.647 -3.797 -2.638) 4.908 2.680 ( 0.691 -4.971 0.549) 5.048 2.728 ( 3.615 -1.424 -0.929) 3.995 2.812 ( 3.052 0.218 -1.829) 3.564 2.852 ( -1.139 3.807 -5.707) 6.954 2.900 ( 2.371 -5.351 -0.369) 5.865 2.966 ( 1.278 -6.337 1.640) 6.669 3.040 ( 6.306 4.474 3.314) 8.412 3.073 ( 1.129 0.652 -2.328) 2.669 3.188 ( -0.624 -0.955 4.713) 4.849 3.254 ( 0.838 2.067 -0.812) 2.374 3.333 ( -0.897 1.732 1.437) 2.422 3.428 ( 1.140 -3.473 1.345) 3.895 3.442 ( 1.348 -4.570 1.017) 4.872 3.517 ( 1.975 -1.405 -0.564) 2.488 3.702 ( -1.761 -5.810 -0.112) 6.072 3.747 ( 0.363 -1.798 0.232) 1.849 3.894 ( 1.515 0.445 0.530) 1.666 4.031 ( 2.654 -1.866 0.276) 3.256 4.191 ( -1.263 -2.755 0.350) 3.051 4.207 ( -0.705 -4.337 1.316) 4.587 4.598 ( 0.467 -1.461 -1.441) 2.105 4.628 ( 4.294 -3.777 0.293) 5.727 4.813 ( -0.375 1.590 -0.043) 1.634 4.856 ( -2.334 1.717 1.378) 3.209 4.902 ( 1.451 2.404 1.767) 3.318 5.122 ( 5.967 -2.706 -2.068) 6.871 5.230 ( 8.940 4.769 0.076) 10.133 5.360 ( 8.499 0.657 3.236) 9.118 5.661 ( -7.598 0.119 -1.428) 7.732 5.871 ( -2.826 0.741 1.367) 3.226 5.963 ( 4.294 -3.997 5.468) 8.020 6.116 ( -1.547 -2.565 -0.791) 3.099 6.489 ( -6.483 8.449 0.824) 10.682 6.817 ( -3.995 3.102 -9.296) 10.583 6.988 ( -5.901 7.015 3.377) 9.768 7.386 ( 2.259 -1.273 -3.736) 4.548 10.340 ( -0.889 1.051 -1.994) 2.423 10.365 ( -0.863 0.235 -1.731) 1.948 10.957 ( -4.790 -1.170 3.624) 6.119 11.058 ( -0.092 -3.801 6.865) 7.847 11.667 ( -5.217 -5.447 -1.408) 7.673 11.783 ( -2.397 -8.213 -5.427) 10.132 12.167 ( -2.905 0.758 2.657) 4.009 12.330 ( -2.757 -4.079 -2.434) 5.492 13.870 ( -0.394 3.280 4.704) 5.749 13.906 ( 0.032 2.994 4.345) 5.277 14.330 ( 3.293 5.551 -3.940) 7.562 14.505 ( 9.607 6.510 -7.175) 13.644 14.938 ( 1.206 0.909 1.793) 2.344 15.004 ( -0.407 -2.491 -3.348) 4.193 15.425 ( -3.081 0.062 1.147) 3.288 15.472 ( -0.239 0.397 1.874) 1.930 ======================= Grid point 66 (34/56) ======================= q-point: (-0.17 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -3.886 11.067 4.010) 12.396 0.786 ( -6.611 10.199 6.726) 13.891 0.911 ( 2.634 2.062 -2.892) 4.421 1.159 ( 3.591 -2.507 3.137) 5.387 1.236 ( -3.186 10.712 -0.528) 11.188 1.305 ( -6.466 6.538 -2.682) 9.579 1.337 ( -4.346 5.164 -1.488) 6.911 1.368 ( 1.997 0.983 -0.106) 2.228 1.407 ( -1.612 7.528 1.836) 7.914 1.470 ( 0.751 5.162 -1.201) 5.353 1.525 ( -1.587 1.212 2.515) 3.211 1.560 ( 1.735 -0.201 -0.751) 1.901 1.602 ( -0.502 -2.924 1.592) 3.367 1.679 ( -3.739 1.703 1.822) 4.494 1.736 ( 3.681 1.017 3.017) 4.867 1.831 ( -1.219 -1.888 -0.528) 2.308 1.860 ( -2.375 2.901 -1.416) 4.008 1.863 ( 2.536 -5.233 0.255) 5.821 1.953 ( 0.649 -1.624 3.108) 3.566 1.965 ( -0.389 -0.775 -1.036) 1.351 2.025 ( -0.373 -1.762 -0.865) 1.998 2.045 ( -0.699 0.517 1.389) 1.639 2.100 ( -0.413 -1.515 -2.077) 2.604 2.232 ( 4.178 1.532 -1.471) 4.687 2.254 ( -2.667 1.063 -4.905) 5.684 2.319 ( 3.619 -0.543 -2.551) 4.460 2.359 ( -0.336 -0.275 -2.289) 2.330 2.450 ( 1.518 1.441 0.103) 2.096 2.462 ( -4.140 -3.100 -0.621) 5.209 2.516 ( -0.273 4.841 -1.977) 5.236 2.572 ( 0.803 -5.079 -1.362) 5.320 2.606 ( -0.326 0.552 -0.840) 1.056 2.697 ( -0.260 -4.368 -0.745) 4.439 2.750 ( 0.395 0.357 1.053) 1.180 2.839 ( 2.304 -3.770 -1.525) 4.674 2.868 ( -2.481 -4.198 -1.568) 5.122 2.936 ( 0.895 1.898 -3.501) 4.082 2.997 ( 3.949 -5.595 -2.411) 7.260 3.080 ( -1.784 -3.867 1.763) 4.609 3.166 ( 4.470 3.095 5.349) 7.627 3.217 ( 0.958 4.142 7.261) 8.414 3.246 ( 1.266 -1.172 -1.996) 2.638 3.379 ( 2.579 3.503 2.235) 4.890 3.430 ( -0.626 -4.957 5.371) 7.336 3.480 ( 1.007 -3.653 0.718) 3.857 3.581 ( 3.472 -0.456 -3.426) 4.899 3.681 ( 0.480 -3.028 -0.091) 3.067 3.731 ( -1.718 -1.296 0.777) 2.288 3.968 ( 4.984 -0.548 0.010) 5.014 4.071 ( 1.037 -2.611 0.583) 2.869 4.152 ( -1.969 -2.111 -0.579) 2.944 4.190 ( -1.058 -2.212 0.080) 2.453 4.633 ( 3.370 1.280 1.575) 3.934 4.733 ( 3.563 -4.933 0.757) 6.132 4.805 ( 1.036 4.169 1.308) 4.491 4.855 ( 3.268 1.381 -1.152) 3.730 4.967 ( 2.396 -1.529 1.213) 3.090 5.238 ( 2.558 -10.729 4.011) 11.737 5.390 ( -3.060 8.165 -0.396) 8.729 5.489 ( 11.250 4.351 1.096) 12.112 5.626 ( 4.155 2.114 1.279) 4.834 5.762 ( -6.294 1.311 -0.109) 6.430 6.030 ( -1.673 -4.130 -3.759) 5.829 6.111 ( 4.267 -3.679 4.943) 7.495 6.316 ( -8.907 7.119 1.549) 11.507 6.662 ( -8.137 2.252 -8.475) 11.963 6.906 ( -1.459 10.113 2.324) 10.478 7.393 ( -1.548 -3.682 -6.304) 7.463 10.324 ( 0.052 0.312 -1.588) 1.619 10.350 ( -0.057 -0.741 -1.242) 1.448 10.823 ( -6.942 -1.087 2.597) 7.491 10.993 ( -8.157 -8.351 4.097) 12.372 11.522 ( -3.509 0.162 1.824) 3.958 11.803 ( 2.829 -6.798 -2.548) 7.792 12.114 ( -1.905 1.132 1.542) 2.700 12.248 ( -4.215 -3.200 -1.879) 5.616 13.870 ( -0.218 3.750 4.539) 5.892 13.924 ( 0.895 3.094 3.851) 5.020 14.391 ( 2.395 6.797 -3.255) 7.907 14.711 ( 7.663 1.026 -11.602) 13.942 14.989 ( 0.723 -0.533 -1.134) 1.446 15.013 ( 5.645 0.604 3.176) 6.505 15.362 ( -1.819 1.538 -0.677) 2.476 15.451 ( -2.476 0.555 2.405) 3.497 ======================= Grid point 67 (35/56) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.811 11.471 5.397) 12.703 0.937 ( 1.772 9.187 6.320) 11.291 0.988 ( 3.289 -5.018 -0.735) 6.044 1.095 ( 1.257 -6.381 4.828) 8.100 1.241 ( -4.576 4.036 -5.806) 8.422 1.291 ( -2.936 -0.743 -2.068) 3.667 1.394 ( 1.783 1.306 2.279) 3.175 1.411 ( 0.336 0.513 -0.294) 0.680 1.488 ( 3.450 2.427 -1.269) 4.405 1.529 ( -0.482 0.239 -1.072) 1.199 1.556 ( -1.711 2.023 0.076) 2.651 1.583 ( -3.254 3.229 1.144) 4.725 1.636 ( -1.188 6.348 1.937) 6.742 1.669 ( -0.254 3.321 0.051) 3.331 1.726 ( -0.874 -3.719 0.030) 3.821 1.775 ( 0.740 -4.575 3.708) 5.935 1.798 ( -2.465 -2.399 -1.074) 3.604 1.829 ( 0.378 -3.811 -2.102) 4.369 1.971 ( 0.502 3.107 2.927) 4.298 2.001 ( 1.495 0.283 1.791) 2.350 2.029 ( 1.426 0.990 -0.655) 1.855 2.065 ( -2.604 0.100 -1.237) 2.885 2.108 ( 1.470 3.262 2.037) 4.117 2.186 ( -0.301 -2.446 -4.028) 4.722 2.308 ( -1.750 1.754 -2.350) 3.415 2.351 ( -0.424 -1.986 -1.127) 2.323 2.380 ( 4.623 2.285 -0.294) 5.165 2.438 ( 4.758 0.796 -1.878) 5.176 2.460 ( 0.514 -1.244 -0.420) 1.410 2.484 ( 4.901 -3.065 -1.267) 5.918 2.549 ( -2.349 -1.523 -0.596) 2.862 2.586 ( -2.456 -0.235 -2.103) 3.242 2.672 ( 0.335 1.106 1.497) 1.892 2.744 ( -2.052 3.359 -4.554) 6.020 2.770 ( -4.787 0.450 -3.390) 5.884 2.811 ( 0.371 -5.831 -2.224) 6.252 2.884 ( 1.613 -1.634 2.497) 3.392 2.949 ( 0.875 -4.997 -0.021) 5.073 3.050 ( 0.509 2.738 -4.884) 5.623 3.128 ( -2.676 -4.591 -4.845) 7.191 3.288 ( 0.824 1.827 5.095) 5.475 3.314 ( 0.024 0.634 5.345) 5.382 3.391 ( 0.106 -0.086 6.700) 6.702 3.407 ( -0.616 -1.513 6.197) 6.408 3.532 ( 1.327 4.578 -1.414) 4.972 3.609 ( 1.811 -2.737 -1.736) 3.713 3.646 ( -1.315 -0.666 -0.069) 1.476 3.672 ( 0.024 -2.605 -0.939) 2.769 4.028 ( -0.260 -0.052 0.776) 0.820 4.045 ( 1.940 -1.657 0.929) 2.716 4.100 ( -1.926 0.724 -0.099) 2.059 4.126 ( -1.206 -1.943 -1.486) 2.728 4.726 ( 1.910 -0.693 1.870) 2.761 4.731 ( 1.921 -1.661 1.361) 2.881 4.909 ( -3.516 0.790 0.006) 3.604 4.922 ( -0.477 0.890 0.097) 1.015 4.983 ( 4.389 1.664 3.608) 5.920 5.042 ( -0.289 -3.775 2.488) 4.530 5.555 ( -0.237 3.201 -0.987) 3.358 5.610 ( -1.552 -2.030 -2.435) 3.530 5.729 ( 2.152 8.101 4.692) 9.606 5.813 ( -0.383 4.755 1.372) 4.964 5.901 ( -1.034 -3.790 -0.888) 4.027 5.988 ( -7.147 -7.222 -1.481) 10.268 6.412 ( 3.261 8.889 1.264) 9.552 6.558 ( 3.737 -5.079 -2.257) 6.697 7.090 ( 0.234 7.677 -1.014) 7.747 7.226 ( -1.840 -5.655 -5.768) 8.285 10.325 ( 0.065 -0.259 -0.563) 0.623 10.326 ( -0.315 -0.498 -0.446) 0.739 10.740 ( 0.145 0.772 0.849) 1.157 10.772 ( -0.667 -2.384 0.203) 2.484 11.569 ( 0.312 3.781 3.751) 5.335 11.685 ( 0.149 -7.574 -0.300) 7.582 12.124 ( 0.332 1.436 -0.096) 1.477 12.153 ( 0.175 -1.458 -1.253) 1.931 13.950 ( -0.111 3.290 4.609) 5.664 13.983 ( 0.241 0.191 4.452) 4.462 14.549 ( -0.708 6.847 -5.925) 9.082 14.667 ( -1.601 -4.599 -9.654) 10.813 15.012 ( 0.169 1.155 2.960) 3.182 15.057 ( 0.356 -3.363 2.025) 3.942 15.416 ( -0.706 1.085 -0.051) 1.295 15.426 ( 2.582 0.025 -0.379) 2.610 ======================= Grid point 68 (36/56) ======================= q-point: ( 0.17 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 2.547 10.567 5.590) 12.223 0.987 ( 0.417 1.327 4.745) 4.945 1.064 ( 4.606 2.059 2.267) 5.531 1.163 ( 4.024 -3.583 4.632) 7.105 1.202 ( 1.598 2.936 -5.374) 6.329 1.286 ( 2.799 -2.399 -0.988) 3.817 1.416 ( -0.528 4.830 -0.352) 4.871 1.427 ( -1.140 2.176 -3.961) 4.661 1.462 ( -4.512 0.484 -2.644) 5.251 1.494 ( -1.087 1.057 -2.708) 3.104 1.546 ( 0.570 3.957 0.533) 4.034 1.585 ( 2.301 -0.395 2.002) 3.075 1.606 ( 0.069 2.480 0.749) 2.592 1.686 ( 1.040 3.004 2.220) 3.877 1.717 ( -2.197 -5.578 0.902) 6.062 1.732 ( 0.636 -2.613 2.197) 3.472 1.829 ( 2.651 -0.842 -0.562) 2.837 1.860 ( 2.779 -3.131 -0.684) 4.242 1.976 ( -2.012 2.591 0.219) 3.288 1.998 ( -2.022 0.211 -1.936) 2.808 2.029 ( 1.060 1.014 2.858) 3.212 2.071 ( 3.578 -0.401 2.270) 4.256 2.133 ( -2.197 0.465 -0.631) 2.333 2.182 ( 2.230 -1.730 -1.206) 3.069 2.261 ( -3.061 4.981 -2.325) 6.292 2.332 ( -1.063 -2.742 -1.353) 3.237 2.414 ( 0.673 3.378 -2.254) 4.116 2.467 ( -2.877 -2.204 2.197) 4.238 2.516 ( 2.798 4.826 0.989) 5.665 2.560 ( 4.098 0.766 -2.770) 5.006 2.583 ( -0.343 0.228 0.771) 0.874 2.594 ( 2.465 -0.714 -0.584) 2.632 2.647 ( 0.387 -2.489 -4.889) 5.500 2.707 ( 2.092 -4.856 2.174) 5.717 2.733 ( 1.999 0.968 -2.773) 3.553 2.804 ( -1.438 -3.342 -2.375) 4.344 2.882 ( -1.782 0.556 -2.904) 3.452 2.941 ( -1.869 -2.460 0.013) 3.089 3.016 ( -4.282 0.725 -2.608) 5.066 3.091 ( -0.233 -4.033 -3.033) 5.052 3.264 ( -4.273 0.408 4.316) 6.087 3.286 ( -4.092 -2.033 4.111) 6.146 3.369 ( -0.621 2.782 5.371) 6.081 3.407 ( 0.687 -0.794 4.104) 4.237 3.530 ( -0.990 2.998 -1.116) 3.349 3.593 ( -2.289 -2.824 -2.114) 4.205 3.635 ( -0.625 0.453 -0.061) 0.775 3.686 ( 0.486 -4.109 0.033) 4.138 3.992 ( -2.201 2.242 1.218) 3.370 4.045 ( -2.211 -1.057 0.075) 2.452 4.074 ( -0.514 -1.126 0.245) 1.261 4.105 ( -0.183 -3.124 -0.055) 3.130 4.671 ( -6.262 -1.250 -0.731) 6.428 4.690 ( -4.776 -2.660 -0.293) 5.474 4.843 ( -1.397 2.667 1.368) 3.308 4.888 ( -1.700 -1.576 1.728) 2.892 5.063 ( 1.950 3.543 1.471) 4.303 5.132 ( 4.834 -3.564 3.888) 7.155 5.459 ( -6.106 4.109 -0.655) 7.389 5.535 ( -7.478 -1.403 0.911) 7.662 5.628 ( -5.427 6.339 -1.835) 8.544 5.772 ( -9.453 -5.413 -2.746) 11.234 5.901 ( 7.459 4.175 4.482) 9.652 5.989 ( 5.041 -4.920 2.808) 7.583 6.559 ( 8.016 8.683 -0.601) 11.832 6.696 ( 6.894 -4.267 -3.704) 8.914 7.124 ( 2.938 4.869 0.588) 5.718 7.211 ( 1.406 -3.115 -5.826) 6.754 10.327 ( 0.736 0.175 -0.512) 0.914 10.331 ( 0.822 -0.188 -0.539) 1.001 10.830 ( 6.780 -0.113 1.175) 6.882 10.844 ( 5.828 -1.365 0.366) 5.997 11.577 ( 0.423 1.655 2.254) 2.828 11.668 ( -1.020 -7.249 -0.167) 7.322 12.158 ( 2.572 1.753 0.265) 3.124 12.194 ( 3.231 -1.834 -1.344) 3.951 13.947 ( -0.717 3.367 4.767) 5.880 13.982 ( -0.904 0.117 5.000) 5.083 14.497 ( -3.176 5.865 -5.700) 8.774 14.586 ( -4.405 -2.495 -8.918) 10.255 14.996 ( -1.744 0.804 2.261) 2.966 15.032 ( -2.111 -2.906 0.553) 3.634 15.414 ( 0.561 3.572 -0.005) 3.616 15.484 ( 2.037 -3.356 0.633) 3.976 ======================= Grid point 69 (37/56) ======================= q-point: ( 0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 5.983 6.232 4.025) 9.530 0.999 ( 1.284 2.565 1.581) 3.276 1.180 ( 2.350 1.075 0.519) 2.636 1.218 ( -2.423 -1.769 -1.858) 3.529 1.255 ( 4.232 8.057 2.235) 9.371 1.303 ( -2.619 2.786 -5.241) 6.488 1.328 ( -3.570 0.382 -0.903) 3.702 1.385 ( 4.169 -2.322 2.525) 5.398 1.436 ( 0.198 4.886 -5.249) 7.174 1.513 ( 1.221 -1.681 -2.182) 3.013 1.542 ( 0.044 3.471 -0.188) 3.476 1.626 ( 0.213 -2.980 -0.590) 3.045 1.651 ( 2.860 1.911 4.821) 5.923 1.709 ( 3.183 -1.532 3.574) 5.025 1.713 ( 0.833 1.670 3.930) 4.350 1.794 ( 2.897 -4.452 -0.388) 5.326 1.877 ( -0.145 0.671 1.462) 1.616 1.908 ( -0.293 -0.698 2.072) 2.206 1.939 ( 1.901 1.336 -3.117) 3.888 1.961 ( -0.329 -1.184 -3.089) 3.324 2.037 ( -1.074 2.161 -3.181) 3.992 2.079 ( -2.379 -0.190 0.753) 2.502 2.133 ( -0.967 2.177 -1.323) 2.725 2.212 ( 1.500 -4.793 3.309) 6.014 2.233 ( 2.300 -1.121 -2.866) 3.842 2.277 ( -1.812 -2.051 -0.050) 2.737 2.425 ( -1.033 3.313 1.794) 3.907 2.444 ( -0.130 2.756 -0.918) 2.908 2.521 ( 0.384 2.656 -0.373) 2.709 2.584 ( -2.283 -2.758 2.231) 4.218 2.596 ( 1.985 2.770 2.355) 4.143 2.649 ( 1.172 -0.159 -1.486) 1.899 2.671 ( -0.945 1.100 -3.211) 3.524 2.689 ( -1.993 -2.172 -0.109) 2.950 2.774 ( -0.266 -0.433 -1.362) 1.454 2.808 ( 0.796 0.460 -5.542) 5.618 2.839 ( -1.510 -1.296 -5.460) 5.811 2.903 ( -2.294 -6.049 0.228) 6.474 2.914 ( -0.178 6.160 1.270) 6.292 3.085 ( 0.356 -7.641 0.800) 7.691 3.166 ( -3.980 1.020 5.117) 6.562 3.200 ( -3.170 -2.758 2.773) 5.035 3.377 ( 0.274 2.046 1.321) 2.450 3.413 ( -1.172 -0.792 -1.977) 2.431 3.503 ( -1.039 1.957 -0.212) 2.226 3.533 ( -2.960 -0.443 -0.125) 2.996 3.615 ( -0.551 -1.226 -0.165) 1.354 3.671 ( -1.753 -5.259 -0.086) 5.544 3.970 ( -0.000 2.824 1.045) 3.011 4.001 ( -2.037 1.267 0.184) 2.406 4.057 ( -0.129 -1.949 1.655) 2.561 4.115 ( 0.580 -5.260 1.691) 5.555 4.559 ( -3.288 -0.204 -0.741) 3.376 4.590 ( -3.761 -2.994 -0.819) 4.877 4.841 ( 0.852 2.067 1.421) 2.649 4.869 ( 0.048 -0.689 1.751) 1.882 5.046 ( -2.621 3.131 -2.295) 4.684 5.104 ( -5.949 -2.316 -2.292) 6.783 5.327 ( -7.564 4.895 1.618) 9.154 5.392 ( -6.590 -1.329 4.132) 7.891 5.610 ( 4.249 1.672 -0.531) 4.597 5.680 ( 1.376 -4.791 1.219) 5.131 6.022 ( 2.577 2.935 3.091) 4.981 6.074 ( 2.428 -2.007 1.579) 3.524 6.693 ( 4.220 7.355 -1.294) 8.578 6.804 ( 3.789 -3.072 -4.432) 6.591 7.191 ( 2.464 3.854 1.059) 4.695 7.258 ( 3.098 -1.937 -4.569) 5.850 10.354 ( 1.496 0.673 -0.490) 1.712 10.360 ( 1.642 0.022 -0.505) 1.718 10.951 ( 3.442 0.281 1.316) 3.696 10.965 ( 4.412 -1.405 1.307) 4.811 11.602 ( 1.692 0.266 0.231) 1.729 11.672 ( 1.427 -7.166 -0.360) 7.316 12.214 ( 2.127 2.052 0.614) 3.019 12.261 ( 2.723 -2.591 -1.400) 4.011 13.938 ( -0.710 2.822 5.099) 5.870 13.965 ( -1.226 0.355 5.585) 5.729 14.417 ( -2.899 4.842 -5.985) 8.226 14.480 ( -3.603 -0.821 -8.064) 8.870 14.962 ( -1.355 0.881 1.140) 1.977 14.992 ( -1.477 -2.266 -0.044) 2.706 15.432 ( 0.915 3.369 0.791) 3.579 15.504 ( -0.156 -3.573 0.878) 3.683 ======================= Grid point 70 (38/56) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -3.396 3.879 -4.723) 6.992 1.020 ( -2.503 1.008 -4.853) 5.553 1.093 ( -2.046 4.778 3.852) 6.469 1.169 ( -1.399 -1.570 6.229) 6.574 1.289 ( -1.653 6.112 -0.149) 6.333 1.330 ( 2.931 2.152 -2.668) 4.510 1.365 ( 1.170 4.812 -3.422) 6.019 1.411 ( 5.151 1.997 -0.985) 5.611 1.491 ( 4.010 1.361 -1.388) 4.456 1.545 ( 0.652 1.791 -1.655) 2.524 1.604 ( 4.606 -1.762 5.980) 7.751 1.660 ( 1.408 -1.523 0.172) 2.082 1.700 ( 1.941 -0.551 3.482) 4.025 1.708 ( -2.027 -1.383 4.492) 5.118 1.732 ( -1.289 2.589 2.706) 3.960 1.817 ( -3.951 -1.432 1.553) 4.481 1.845 ( -0.940 -0.657 -1.444) 1.844 1.869 ( -1.194 -2.757 -0.288) 3.018 1.957 ( -0.359 1.524 0.634) 1.689 2.001 ( 0.742 -1.747 -2.445) 3.096 2.008 ( -1.174 3.116 -4.216) 5.373 2.047 ( -0.209 -0.203 -1.292) 1.324 2.101 ( 0.321 -0.856 -2.578) 2.735 2.148 ( -3.244 -4.689 -2.701) 6.309 2.285 ( -1.304 2.854 2.753) 4.174 2.331 ( 0.207 -1.088 2.313) 2.564 2.408 ( 1.999 5.232 1.783) 5.878 2.430 ( 2.384 2.512 -0.031) 3.463 2.518 ( -2.584 -3.934 0.522) 4.736 2.537 ( -0.583 -3.415 -2.093) 4.048 2.581 ( -0.285 1.673 -1.728) 2.422 2.616 ( -4.269 -2.598 -0.585) 5.032 2.652 ( -0.257 2.798 0.652) 2.884 2.727 ( 1.401 -2.317 -2.364) 3.594 2.753 ( -0.567 2.108 -5.120) 5.566 2.768 ( 0.971 1.166 -1.613) 2.215 2.814 ( -0.084 -1.854 -1.555) 2.422 2.878 ( 0.009 -3.910 1.360) 4.139 2.991 ( 5.279 5.657 3.149) 8.354 3.103 ( 0.643 -2.597 1.947) 3.309 3.140 ( 0.373 -0.395 3.441) 3.484 3.206 ( 3.126 -7.009 2.946) 8.221 3.355 ( -2.791 3.053 -4.478) 6.096 3.386 ( 0.399 -0.269 -3.213) 3.249 3.455 ( -3.595 2.684 1.289) 4.668 3.491 ( -0.967 -0.341 0.811) 1.307 3.628 ( -1.225 -4.431 -0.322) 4.608 3.634 ( 1.780 -4.149 -0.144) 4.518 3.954 ( -1.625 3.378 0.762) 3.825 3.990 ( 0.962 1.505 0.132) 1.791 4.086 ( 2.117 -2.780 3.495) 4.942 4.127 ( 0.252 -4.963 1.825) 5.294 4.532 ( 0.512 -1.075 -0.511) 1.296 4.541 ( -0.560 -1.996 -0.755) 2.206 4.861 ( 0.419 1.577 1.309) 2.092 4.878 ( -1.006 0.104 1.267) 1.622 5.009 ( -1.121 1.399 -1.844) 2.572 5.019 ( 0.557 0.153 -2.283) 2.355 5.225 ( 0.193 1.964 0.674) 2.086 5.251 ( -4.448 -0.455 -0.603) 4.512 5.728 ( 2.506 -0.716 3.331) 4.229 5.741 ( 4.303 -2.034 3.369) 5.832 6.025 ( -1.824 4.143 1.851) 4.890 6.095 ( -0.694 -2.578 0.673) 2.753 6.727 ( -0.857 6.918 -1.141) 7.064 6.839 ( -0.108 -3.955 -4.357) 5.886 7.211 ( -0.749 6.140 0.199) 6.188 7.308 ( 1.725 -3.057 -3.320) 4.831 10.374 ( 0.184 0.833 -0.458) 0.968 10.382 ( 0.211 0.017 -0.451) 0.499 10.991 ( 0.288 0.484 2.097) 2.171 11.010 ( -0.007 -1.676 0.878) 1.892 11.634 ( 0.578 -0.494 0.704) 1.036 11.686 ( -0.952 -6.295 -1.551) 6.552 12.235 ( -0.357 2.317 0.651) 2.433 12.290 ( -0.016 -3.087 -1.364) 3.375 13.930 ( -0.668 2.256 5.229) 5.734 13.950 ( -0.905 0.544 5.553) 5.653 14.386 ( 1.233 4.697 -6.241) 7.908 14.446 ( 1.981 -0.563 -7.607) 7.880 14.947 ( -0.168 1.019 1.038) 1.464 14.972 ( -0.409 -1.652 -0.178) 1.711 15.449 ( 0.307 1.505 1.543) 2.177 15.485 ( -1.494 -1.948 0.338) 2.478 ======================= Grid point 71 (39/56) ======================= q-point: (-0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -5.024 6.239 -0.690) 8.040 0.944 ( -3.033 -0.537 0.532) 3.126 1.065 ( -4.238 4.520 3.688) 7.210 1.118 ( -2.525 0.322 4.584) 5.243 1.269 ( 2.255 2.029 -2.426) 3.885 1.338 ( -0.391 -2.712 -2.251) 3.546 1.479 ( 4.883 5.830 -3.348) 8.309 1.500 ( -1.050 3.411 -2.294) 4.242 1.549 ( -0.919 0.725 -2.301) 2.582 1.556 ( -3.606 5.441 1.911) 6.801 1.578 ( 4.806 -1.123 -0.181) 4.938 1.641 ( -4.451 -2.763 -0.592) 5.272 1.665 ( -0.518 2.346 2.247) 3.290 1.682 ( -2.923 2.225 1.230) 3.874 1.741 ( -4.880 -0.852 -0.913) 5.037 1.802 ( 2.925 4.925 -0.965) 5.809 1.809 ( -0.695 -5.268 4.160) 6.748 1.826 ( 1.036 0.264 2.586) 2.799 1.943 ( -2.008 -1.520 0.470) 2.562 1.976 ( 0.088 -3.755 -0.427) 3.780 2.002 ( -0.302 0.057 0.908) 0.959 2.024 ( 0.006 -1.618 -0.690) 1.759 2.125 ( 2.244 0.246 -4.067) 4.652 2.131 ( 0.828 -1.087 -2.099) 2.505 2.297 ( -2.553 5.185 1.759) 6.041 2.315 ( 3.241 3.350 2.383) 5.235 2.408 ( -3.187 -3.047 -0.660) 4.459 2.451 ( -3.945 -6.933 1.296) 8.082 2.463 ( -0.752 2.315 0.959) 2.616 2.527 ( 2.470 2.312 0.200) 3.389 2.548 ( -3.759 -1.387 -1.081) 4.150 2.603 ( 2.494 -2.141 -2.002) 3.849 2.645 ( -0.600 4.330 -1.310) 4.563 2.720 ( 2.845 1.142 -3.133) 4.383 2.780 ( 0.898 -5.080 -2.272) 5.637 2.789 ( 1.094 -4.357 -4.168) 6.128 2.885 ( 1.592 0.362 -1.061) 1.947 2.910 ( 4.377 -0.071 -1.434) 4.607 3.090 ( 1.733 2.218 2.732) 3.922 3.139 ( 3.243 -0.294 3.701) 4.930 3.169 ( 1.456 3.164 2.961) 4.571 3.277 ( 2.858 -5.460 3.501) 7.088 3.297 ( -1.359 2.442 -0.608) 2.861 3.369 ( -2.305 -3.336 -2.594) 4.814 3.428 ( 1.310 2.744 -0.352) 3.061 3.485 ( 1.834 -2.417 -0.160) 3.039 3.629 ( 1.278 -0.164 -0.146) 1.297 3.682 ( 1.952 -4.112 -0.079) 4.553 3.938 ( 0.328 3.700 0.946) 3.833 4.008 ( 0.630 -1.889 0.236) 2.005 4.124 ( 0.364 -2.059 1.484) 2.564 4.140 ( 1.053 -2.471 1.735) 3.198 4.563 ( 2.820 -0.987 -0.845) 3.105 4.573 ( 3.099 -1.771 -0.706) 3.639 4.852 ( -0.068 2.157 1.786) 2.801 4.877 ( 0.723 0.153 2.607) 2.709 4.960 ( -1.839 2.807 -2.049) 3.932 5.031 ( -0.357 -4.730 -2.437) 5.333 5.315 ( 10.077 3.620 1.216) 10.776 5.364 ( 10.325 -1.018 2.496) 10.671 5.716 ( -2.864 4.445 -0.202) 5.292 5.813 ( 0.921 -4.925 0.474) 5.033 5.979 ( -2.272 3.595 4.533) 6.216 6.054 ( -2.714 -3.588 1.646) 4.791 6.653 ( -5.959 7.633 -1.648) 9.823 6.780 ( -4.965 -4.801 -4.457) 8.220 7.168 ( -2.811 8.881 -0.559) 9.332 7.315 ( -0.537 -5.619 -2.940) 6.364 10.358 ( -1.344 0.697 -0.551) 1.611 10.366 ( -1.347 -0.116 -0.471) 1.431 10.950 ( -4.535 0.575 0.904) 4.660 10.985 ( -2.948 -2.929 1.790) 4.525 11.604 ( -3.386 -0.363 -0.023) 3.405 11.651 ( -0.612 -4.766 -0.136) 4.807 12.203 ( -2.545 2.380 0.433) 3.511 12.258 ( -2.630 -3.149 -1.230) 4.283 13.928 ( -0.084 2.244 4.936) 5.423 13.947 ( 0.031 0.602 4.795) 4.833 14.448 ( 4.756 5.855 -5.904) 9.579 14.538 ( 6.847 -2.363 -7.727) 10.591 14.958 ( 1.055 0.825 1.410) 1.944 14.972 ( 0.410 -0.861 0.013) 0.954 15.435 ( -1.823 1.028 0.877) 2.269 15.461 ( -0.697 -1.276 0.997) 1.763 ======================= Grid point 72 (40/56) ======================= q-point: (-0.17 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -1.806 9.263 4.380) 10.404 0.911 ( -0.223 -0.869 4.158) 4.254 0.978 ( -2.609 6.497 2.003) 7.282 1.091 ( -0.940 -4.533 4.000) 6.118 1.345 ( 2.361 -0.525 0.386) 2.449 1.346 ( 1.729 -0.416 -0.659) 1.897 1.369 ( -6.416 2.983 -5.569) 9.005 1.444 ( -4.132 -3.425 -2.019) 5.734 1.454 ( -2.811 5.765 -3.793) 7.451 1.548 ( -2.511 -1.413 -1.309) 3.165 1.602 ( 2.123 5.470 -0.494) 5.888 1.613 ( -2.414 4.194 -2.307) 5.361 1.651 ( -2.949 6.884 7.844) 10.845 1.688 ( 0.946 -1.098 -0.938) 1.726 1.725 ( 2.488 -3.533 1.129) 4.467 1.780 ( -1.081 -4.152 5.616) 7.068 1.794 ( -0.291 2.030 -0.899) 2.239 1.877 ( -2.536 -3.983 -0.678) 4.771 1.935 ( 4.863 5.226 -3.444) 7.926 1.975 ( -1.479 1.757 2.629) 3.491 2.008 ( 0.194 -1.573 1.159) 1.963 2.052 ( 2.277 -3.246 0.955) 4.078 2.122 ( -1.456 4.416 0.168) 4.653 2.198 ( 2.902 -3.832 -4.314) 6.459 2.271 ( 0.094 2.152 -1.798) 2.806 2.311 ( 2.440 -0.811 -0.881) 2.718 2.377 ( -1.221 -0.127 -2.230) 2.546 2.410 ( -4.410 0.714 -0.390) 4.485 2.438 ( 1.762 -6.009 3.264) 7.062 2.469 ( -1.607 -1.804 0.429) 2.454 2.607 ( 0.461 -0.344 -1.334) 1.453 2.623 ( -0.573 2.417 -1.813) 3.075 2.639 ( 1.551 1.849 1.078) 2.643 2.769 ( 1.198 0.520 -3.025) 3.295 2.797 ( 0.503 -2.104 -1.792) 2.809 2.810 ( 1.793 -0.112 -1.945) 2.648 2.856 ( -1.453 -2.181 -3.247) 4.172 2.966 ( -0.342 -5.514 -2.219) 5.953 3.065 ( -2.178 5.122 -4.319) 7.045 3.175 ( -0.258 -4.674 -1.650) 4.964 3.249 ( 2.884 4.476 5.688) 7.791 3.293 ( 0.849 2.287 4.803) 5.387 3.339 ( 1.316 -2.773 5.408) 6.218 3.365 ( 3.587 -4.873 6.300) 8.735 3.484 ( 3.200 3.769 -2.277) 5.443 3.551 ( 3.417 -2.568 -2.471) 4.937 3.655 ( 0.789 0.628 -0.165) 1.022 3.694 ( -0.981 -2.513 -0.083) 2.699 3.977 ( 2.956 1.577 0.761) 3.435 4.024 ( 0.844 -2.550 0.619) 2.756 4.123 ( -0.426 0.067 0.192) 0.472 4.149 ( -0.501 -1.939 -0.140) 2.008 4.641 ( 4.374 -0.071 -0.137) 4.377 4.656 ( 4.257 -2.117 -0.099) 4.755 4.888 ( 2.097 3.602 3.027) 5.151 4.900 ( 2.336 2.467 0.147) 3.400 4.952 ( 0.165 0.208 0.209) 0.338 5.044 ( 1.093 -7.998 3.523) 8.808 5.526 ( 4.139 4.457 -0.417) 6.097 5.577 ( 8.459 0.841 0.908) 8.549 5.666 ( 1.033 5.376 -1.300) 5.626 5.781 ( -1.700 -2.303 -1.845) 3.406 5.956 ( -1.531 -0.190 2.927) 3.308 6.024 ( 0.511 -4.802 4.827) 6.828 6.486 ( -8.244 8.625 -1.492) 12.024 6.628 ( -7.631 -4.969 -4.120) 9.994 7.112 ( -2.017 9.658 -1.169) 9.936 7.281 ( -2.127 -7.200 -3.969) 8.493 10.331 ( -0.817 0.332 -0.623) 1.080 10.338 ( -0.939 -0.464 -0.464) 1.145 10.821 ( -6.551 1.060 0.780) 6.682 10.872 ( -6.993 -4.124 0.722) 8.151 11.559 ( -0.417 3.577 2.233) 4.237 11.663 ( 1.372 -6.581 -0.031) 6.723 12.146 ( -2.254 1.982 0.029) 3.001 12.191 ( -2.979 -2.504 -1.132) 4.053 13.939 ( 0.376 2.716 4.665) 5.411 13.964 ( 0.823 0.485 4.323) 4.428 14.533 ( 3.123 7.060 -5.914) 9.724 14.659 ( 4.114 -5.107 -9.102) 11.219 14.988 ( 1.277 0.543 1.265) 1.878 15.007 ( 3.015 -1.015 2.504) 4.048 15.403 ( -0.636 2.238 -0.119) 2.330 15.441 ( -1.303 -1.394 0.967) 2.140 ======================= Grid point 91 (41/56) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -1.806 0.000 -0.514) 1.877 0.675 ( 1.806 0.000 0.514) 1.877 0.726 ( 0.862 0.000 -0.405) 0.952 0.726 ( -0.862 0.000 0.405) 0.952 1.172 ( -3.431 0.000 -14.710) 15.105 1.172 ( 3.431 0.000 14.710) 15.105 1.210 ( 1.153 0.000 -0.625) 1.312 1.210 ( -1.153 0.000 0.625) 1.312 1.358 ( 1.643 0.000 -1.283) 2.085 1.358 ( -1.643 0.000 1.283) 2.085 1.505 ( -3.797 0.000 -0.998) 3.926 1.505 ( 3.797 0.000 0.998) 3.926 1.662 ( -5.244 0.000 0.273) 5.251 1.662 ( 5.244 0.000 -0.273) 5.251 1.747 ( -3.476 0.000 -0.485) 3.510 1.747 ( 3.476 0.000 0.485) 3.510 1.915 ( -2.227 0.000 0.273) 2.243 1.915 ( 2.227 0.000 -0.273) 2.243 2.009 ( 1.745 0.000 -9.952) 10.103 2.009 ( -1.745 0.000 9.952) 10.103 2.019 ( -0.173 0.000 -5.109) 5.112 2.019 ( 0.173 0.000 5.109) 5.112 2.148 ( -0.265 0.000 -0.551) 0.611 2.148 ( 0.265 0.000 0.551) 0.611 2.168 ( 1.540 0.000 -7.743) 7.894 2.168 ( -1.540 0.000 7.743) 7.894 2.419 ( -1.558 0.000 -7.153) 7.321 2.419 ( 1.558 0.000 7.153) 7.321 2.498 ( -7.072 0.000 -1.240) 7.180 2.498 ( 7.072 0.000 1.240) 7.180 2.676 ( -1.466 0.000 -2.494) 2.893 2.676 ( 1.466 0.000 2.494) 2.893 2.712 ( -0.445 0.000 -1.263) 1.339 2.712 ( 0.445 0.000 1.263) 1.339 2.923 ( 0.332 0.000 -3.903) 3.917 2.923 ( -0.332 0.000 3.903) 3.917 3.114 ( 1.080 0.000 -0.512) 1.195 3.114 ( -1.080 0.000 0.512) 1.195 3.148 ( -2.730 0.000 -0.138) 2.733 3.148 ( 2.730 0.000 0.138) 2.733 3.209 ( 2.820 0.000 -2.389) 3.696 3.209 ( -2.820 0.000 2.389) 3.696 3.513 ( 1.739 0.000 -3.521) 3.927 3.513 ( -1.739 0.000 3.521) 3.927 3.567 ( 3.210 0.000 -1.928) 3.744 3.567 ( -3.210 0.000 1.928) 3.744 3.772 ( -0.741 0.000 0.014) 0.741 3.772 ( 0.741 0.000 -0.014) 0.741 4.147 ( 1.151 0.000 -1.680) 2.036 4.147 ( -1.151 0.000 1.680) 2.036 4.226 ( 4.563 0.000 -2.689) 5.296 4.226 ( -4.563 0.000 2.689) 5.296 4.706 ( 1.595 0.000 -5.700) 5.919 4.706 ( -1.595 0.000 5.700) 5.919 4.986 ( -6.658 0.000 -0.166) 6.660 4.986 ( 6.658 0.000 0.166) 6.660 5.257 ( -8.229 0.000 -3.260) 8.851 5.257 ( 8.229 0.000 3.260) 8.851 5.464 ( -0.695 0.000 -5.818) 5.859 5.464 ( 0.695 0.000 5.818) 5.859 5.758 ( -12.031 0.000 -5.668) 13.299 5.758 ( 12.031 0.000 5.668) 13.299 5.967 ( -8.898 0.000 -1.335) 8.998 5.967 ( 8.898 0.000 1.335) 8.998 6.264 ( 1.641 0.000 -2.420) 2.924 6.264 ( -1.641 0.000 2.420) 2.924 6.844 ( -16.589 0.000 -3.192) 16.893 6.844 ( 16.589 0.000 3.192) 16.893 10.391 ( 0.131 0.000 -0.761) 0.772 10.391 ( -0.131 0.000 0.761) 0.772 10.890 ( -3.805 0.000 -5.965) 7.076 10.890 ( 3.805 0.000 5.965) 7.076 11.956 ( -11.601 0.000 2.956) 11.972 11.956 ( 11.601 0.000 -2.956) 11.972 12.127 ( 3.189 0.000 -4.237) 5.303 12.127 ( -3.189 0.000 4.237) 5.303 13.927 ( 0.312 0.000 -6.227) 6.234 13.927 ( -0.312 0.000 6.227) 6.234 14.223 ( -2.592 0.000 0.067) 2.593 14.223 ( 2.592 0.000 -0.067) 2.593 15.147 ( -0.716 0.000 -5.482) 5.528 15.147 ( 0.716 0.000 5.482) 5.528 15.319 ( -9.512 0.000 0.984) 9.563 15.319 ( 9.512 0.000 -0.984) 9.563 ======================= Grid point 93 (42/56) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -4.629 0.000 -17.303) 17.912 0.646 ( 0.979 0.000 -1.590) 1.867 0.721 ( 0.967 0.000 -1.762) 2.010 0.790 ( 4.152 0.000 15.589) 16.132 1.192 ( -0.621 0.000 -1.509) 1.632 1.196 ( -1.069 0.000 3.031) 3.214 1.286 ( -4.240 0.000 -2.005) 4.690 1.298 ( 10.080 0.000 -8.900) 13.446 1.351 ( -2.920 0.000 -2.291) 3.711 1.362 ( 0.223 0.000 -5.236) 5.240 1.447 ( 8.678 0.000 7.987) 11.795 1.513 ( -2.680 0.000 1.622) 3.132 1.566 ( -0.937 0.000 -4.408) 4.506 1.623 ( -2.763 0.000 3.974) 4.840 1.827 ( 3.799 0.000 3.007) 4.846 1.854 ( 4.240 0.000 1.942) 4.664 1.893 ( -0.169 0.000 -0.967) 0.981 1.937 ( -3.429 0.000 8.801) 9.445 1.999 ( 1.472 0.000 -6.083) 6.259 2.002 ( 1.512 0.000 1.765) 2.324 2.044 ( 0.306 0.000 5.524) 5.532 2.057 ( 2.383 0.000 -4.780) 5.342 2.104 ( -2.570 0.000 9.943) 10.269 2.141 ( -0.187 0.000 -1.483) 1.495 2.163 ( 0.104 0.000 -3.719) 3.721 2.199 ( 2.392 0.000 -6.103) 6.555 2.337 ( -3.278 0.000 -1.538) 3.621 2.366 ( -1.342 0.000 -3.413) 3.667 2.467 ( 1.274 0.000 4.084) 4.278 2.529 ( -3.322 0.000 -1.096) 3.498 2.622 ( -4.868 0.000 3.029) 5.733 2.722 ( 4.926 0.000 -3.509) 6.048 2.737 ( 0.663 0.000 2.410) 2.499 2.804 ( 6.222 0.000 -0.430) 6.237 2.837 ( -6.465 0.000 -2.663) 6.992 2.841 ( -5.894 0.000 0.541) 5.919 3.088 ( -3.867 0.000 2.088) 4.395 3.095 ( -0.658 0.000 1.319) 1.474 3.135 ( -0.093 0.000 0.833) 0.838 3.140 ( -1.481 0.000 -3.794) 4.073 3.203 ( -4.244 0.000 0.216) 4.250 3.286 ( 6.375 0.000 1.028) 6.457 3.438 ( -3.814 0.000 2.800) 4.731 3.440 ( -6.248 0.000 -4.412) 7.649 3.529 ( -0.041 0.000 1.755) 1.755 3.642 ( 2.829 0.000 -1.966) 3.444 3.795 ( 1.714 0.000 0.300) 1.740 3.840 ( 4.246 0.000 1.316) 4.446 4.048 ( -7.339 0.000 -2.347) 7.705 4.105 ( -2.317 0.000 1.195) 2.608 4.217 ( 2.196 0.000 -0.671) 2.296 4.298 ( 2.394 0.000 -2.241) 3.279 4.683 ( -0.750 0.000 3.415) 3.496 4.701 ( -4.804 0.000 -6.419) 8.018 4.779 ( -3.436 0.000 -1.737) 3.850 4.987 ( -4.647 0.000 0.476) 4.671 5.052 ( -8.478 0.000 -4.260) 9.488 5.291 ( -5.485 0.000 5.087) 7.481 5.361 ( -11.263 0.000 4.686) 12.199 5.382 ( -9.405 0.000 -4.646) 10.490 5.668 ( 6.007 0.000 -6.601) 8.925 5.931 ( 5.437 0.000 4.947) 7.351 6.034 ( 7.613 0.000 -4.731) 8.963 6.134 ( 3.978 0.000 0.016) 3.978 6.266 ( 2.587 0.000 5.336) 5.930 6.282 ( 2.506 0.000 -5.377) 5.932 6.693 ( 4.047 0.000 2.642) 4.833 7.180 ( 9.938 0.000 7.873) 12.679 10.321 ( -3.697 0.000 1.844) 4.131 10.322 ( -3.362 0.000 -1.748) 3.790 10.961 ( 6.734 0.000 -1.424) 6.883 11.158 ( 14.639 0.000 16.502) 22.060 11.694 ( -9.084 0.000 -7.245) 11.619 12.002 ( -2.126 0.000 -3.194) 3.837 12.233 ( 5.751 0.000 -3.014) 6.493 12.235 ( 8.213 0.000 -4.172) 9.212 13.919 ( -0.144 0.000 -5.869) 5.871 13.921 ( -0.924 0.000 6.272) 6.340 14.145 ( -3.993 0.000 3.643) 5.405 14.211 ( -3.608 0.000 -2.949) 4.660 15.012 ( -6.127 0.000 -0.398) 6.139 15.069 ( -3.397 0.000 -5.532) 6.492 15.318 ( 3.969 0.000 2.545) 4.714 15.507 ( 5.376 0.000 -6.034) 8.081 ======================= Grid point 94 (43/56) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 5.718 0.000 -6.059) 8.332 0.719 ( 4.996 0.000 -7.109) 8.689 0.793 ( 5.253 0.000 -3.044) 6.071 0.885 ( 1.548 0.000 14.357) 14.440 1.122 ( -5.149 0.000 -0.403) 5.165 1.146 ( -2.379 0.000 5.595) 6.080 1.230 ( 1.062 0.000 -4.216) 4.348 1.262 ( -2.536 0.000 -1.638) 3.019 1.324 ( -4.999 0.000 -3.569) 6.142 1.409 ( 2.793 0.000 2.334) 3.639 1.511 ( -4.962 0.000 0.517) 4.989 1.516 ( -1.486 0.000 -3.599) 3.893 1.634 ( 10.578 0.000 -7.081) 12.730 1.696 ( 3.905 0.000 3.028) 4.942 1.783 ( -7.030 0.000 3.412) 7.814 1.818 ( -2.588 0.000 0.031) 2.588 1.909 ( 0.942 0.000 -0.382) 1.017 1.937 ( 2.303 0.000 4.065) 4.672 1.999 ( -3.131 0.000 0.980) 3.281 2.039 ( -0.169 0.000 -4.841) 4.844 2.066 ( 0.885 0.000 1.974) 2.163 2.109 ( 6.288 0.000 1.741) 6.524 2.117 ( 4.531 0.000 1.698) 4.839 2.184 ( 4.121 0.000 -2.081) 4.617 2.215 ( 2.566 0.000 -2.227) 3.398 2.234 ( 1.068 0.000 -2.513) 2.731 2.342 ( 1.880 0.000 2.891) 3.449 2.402 ( 4.359 0.000 2.042) 4.813 2.442 ( -3.625 0.000 -1.949) 4.115 2.506 ( -5.061 0.000 5.385) 7.390 2.542 ( 4.956 0.000 1.441) 5.162 2.707 ( -4.477 0.000 0.037) 4.477 2.711 ( -2.232 0.000 1.352) 2.610 2.740 ( -4.845 0.000 -0.650) 4.888 2.768 ( -0.221 0.000 -1.181) 1.202 2.936 ( 5.783 0.000 -0.429) 5.799 2.981 ( -5.905 0.000 -3.806) 7.026 3.041 ( -3.323 0.000 1.097) 3.499 3.084 ( -3.452 0.000 -2.547) 4.290 3.109 ( -2.420 0.000 2.270) 3.318 3.138 ( -0.754 0.000 2.193) 2.319 3.275 ( -6.592 0.000 -2.366) 7.004 3.389 ( -0.540 0.000 2.219) 2.284 3.400 ( 2.743 0.000 -5.291) 5.960 3.557 ( 1.640 0.000 0.936) 1.888 3.653 ( -1.891 0.000 -1.095) 2.185 3.821 ( 0.550 0.000 0.278) 0.617 3.857 ( -2.327 0.000 -1.972) 3.050 3.996 ( 2.496 0.000 0.224) 2.506 4.063 ( -1.594 0.000 2.017) 2.571 4.266 ( 2.445 0.000 -1.030) 2.653 4.332 ( 0.955 0.000 -1.142) 1.488 4.614 ( 0.428 0.000 -0.929) 1.023 4.692 ( 0.967 0.000 0.086) 0.970 4.827 ( 3.284 0.000 0.282) 3.296 4.871 ( -4.735 0.000 -1.255) 4.898 4.890 ( -4.320 0.000 -4.077) 5.940 5.035 ( -11.796 0.000 4.185) 12.516 5.148 ( -10.579 0.000 -2.384) 10.844 5.200 ( -8.616 0.000 4.892) 9.908 5.843 ( 8.896 0.000 -5.641) 10.534 6.018 ( -0.172 0.000 6.168) 6.170 6.101 ( 3.444 0.000 2.070) 4.018 6.164 ( 0.396 0.000 -1.441) 1.495 6.343 ( 2.501 0.000 5.527) 6.067 6.362 ( 3.251 0.000 -10.294) 10.795 6.900 ( 11.913 0.000 0.269) 11.917 7.253 ( -2.632 0.000 4.491) 5.206 10.284 ( -0.374 0.000 2.147) 2.180 10.290 ( -0.012 0.000 -1.838) 1.838 11.087 ( 4.839 0.000 1.578) 5.089 11.287 ( -3.959 0.000 4.566) 6.043 11.712 ( 9.213 0.000 5.300) 10.628 11.959 ( -1.576 0.000 -6.006) 6.209 12.337 ( 3.956 0.000 -0.557) 3.995 12.357 ( 3.794 0.000 -4.933) 6.223 13.909 ( 0.029 0.000 -5.489) 5.490 13.910 ( -0.820 0.000 6.089) 6.144 14.082 ( -2.478 0.000 6.474) 6.932 14.113 ( -3.511 0.000 -8.073) 8.804 14.966 ( 0.090 0.000 3.692) 3.693 15.010 ( -1.468 0.000 -5.357) 5.555 15.402 ( 3.495 0.000 2.686) 4.408 15.534 ( -1.149 0.000 -5.176) 5.302 ======================= Grid point 95 (44/56) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -5.646 0.000 -6.013) 8.248 0.724 ( 5.646 0.000 6.013) 8.248 0.869 ( 3.484 0.000 -11.188) 11.718 0.869 ( -3.484 0.000 11.188) 11.718 1.120 ( -3.310 0.000 0.224) 3.318 1.120 ( 3.310 0.000 -0.224) 3.318 1.216 ( -1.029 0.000 -2.694) 2.884 1.216 ( 1.029 0.000 2.694) 2.884 1.339 ( -7.944 0.000 1.833) 8.153 1.339 ( 7.944 0.000 -1.833) 8.153 1.477 ( -1.474 0.000 -7.905) 8.041 1.477 ( 1.474 0.000 7.905) 8.041 1.706 ( -0.634 0.000 -1.750) 1.861 1.706 ( 0.634 0.000 1.750) 1.861 1.783 ( 2.274 0.000 -3.817) 4.443 1.783 ( -2.274 0.000 3.817) 4.443 1.934 ( 2.238 0.000 -1.644) 2.777 1.934 ( -2.238 0.000 1.644) 2.777 1.996 ( -2.455 0.000 -5.113) 5.672 1.996 ( 2.455 0.000 5.113) 5.672 2.138 ( 3.425 0.000 -1.725) 3.835 2.138 ( -3.425 0.000 1.725) 3.835 2.227 ( -0.131 0.000 -2.681) 2.684 2.227 ( 0.131 0.000 2.681) 2.684 2.250 ( -3.577 0.000 -1.331) 3.817 2.250 ( 3.577 0.000 1.331) 3.817 2.373 ( 1.067 0.000 -5.887) 5.983 2.373 ( -1.067 0.000 5.887) 5.983 2.454 ( -2.155 0.000 -0.204) 2.165 2.454 ( 2.155 0.000 0.204) 2.165 2.620 ( -2.082 0.000 -1.292) 2.450 2.620 ( 2.082 0.000 1.292) 2.450 2.715 ( -3.800 0.000 -0.291) 3.811 2.715 ( 3.800 0.000 0.291) 3.811 2.809 ( -8.254 0.000 -8.222) 11.651 2.809 ( 8.254 0.000 8.222) 11.651 2.996 ( -0.153 0.000 -2.632) 2.637 2.996 ( 0.153 0.000 2.632) 2.637 3.074 ( 3.448 0.000 -3.505) 4.917 3.074 ( -3.448 0.000 3.505) 4.917 3.153 ( -3.841 0.000 -2.757) 4.728 3.153 ( 3.841 0.000 2.757) 4.728 3.410 ( -0.955 0.000 -4.455) 4.556 3.410 ( 0.955 0.000 4.455) 4.556 3.596 ( -2.259 0.000 -0.440) 2.301 3.596 ( 2.259 0.000 0.440) 2.301 3.828 ( -0.411 0.000 -0.675) 0.790 3.828 ( 0.411 0.000 0.675) 0.790 4.039 ( 1.329 0.000 -1.946) 2.357 4.039 ( -1.329 0.000 1.946) 2.357 4.319 ( -2.114 0.000 -0.475) 2.166 4.319 ( 2.114 0.000 0.475) 2.166 4.684 ( -3.140 0.000 -2.568) 4.057 4.684 ( 3.140 0.000 2.568) 4.057 4.786 ( -0.773 0.000 -0.196) 0.798 4.786 ( 0.773 0.000 0.196) 0.798 4.965 ( -4.595 0.000 -1.859) 4.957 4.965 ( 4.595 0.000 1.859) 4.957 5.007 ( 8.940 0.000 -4.140) 9.852 5.007 ( -8.940 0.000 4.140) 9.852 5.979 ( 4.219 0.000 -5.203) 6.698 5.979 ( -4.219 0.000 5.203) 6.698 6.158 ( -1.002 0.000 -3.264) 3.415 6.158 ( 1.002 0.000 3.264) 3.415 6.378 ( -0.140 0.000 -7.011) 7.012 6.378 ( 0.140 0.000 7.011) 7.012 7.127 ( -8.943 0.000 2.107) 9.188 7.127 ( 8.943 0.000 -2.107) 9.188 10.289 ( -0.133 0.000 -2.018) 2.023 10.289 ( 0.133 0.000 2.018) 2.023 11.184 ( -4.564 0.000 -2.126) 5.035 11.184 ( 4.564 0.000 2.126) 5.035 11.887 ( -5.020 0.000 -8.841) 10.167 11.887 ( 5.020 0.000 8.841) 10.167 12.387 ( -0.382 0.000 -2.550) 2.578 12.387 ( 0.382 0.000 2.550) 2.578 13.906 ( 0.381 0.000 -5.648) 5.661 13.906 ( -0.381 0.000 5.648) 5.661 14.064 ( -0.042 0.000 -8.176) 8.176 14.064 ( 0.042 0.000 8.176) 8.176 14.983 ( -0.612 0.000 -5.228) 5.264 14.983 ( 0.612 0.000 5.228) 5.264 15.477 ( -3.133 0.000 -3.647) 4.808 15.477 ( 3.133 0.000 3.647) 4.808 ======================= Grid point 99 (45/56) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -0.638 3.020 -7.691) 8.287 0.701 ( 0.638 3.020 7.691) 8.287 0.784 ( 0.770 5.343 -7.601) 9.323 0.784 ( -0.770 5.343 7.601) 9.323 1.214 ( -2.461 3.563 -4.355) 6.141 1.214 ( 2.461 3.563 4.355) 6.141 1.283 ( -2.919 5.241 -4.028) 7.226 1.283 ( 2.919 5.241 4.028) 7.226 1.378 ( -0.410 2.231 -1.036) 2.494 1.378 ( 0.410 2.231 1.036) 2.494 1.510 ( 0.103 1.655 -3.492) 3.866 1.510 ( -0.103 1.655 3.492) 3.866 1.657 ( 4.333 0.151 -3.259) 5.424 1.657 ( -4.333 0.151 3.259) 5.424 1.787 ( -4.388 2.876 -1.320) 5.410 1.787 ( 4.388 2.876 1.320) 5.410 1.905 ( 1.969 -0.893 -2.068) 2.992 1.905 ( -1.969 -0.893 2.068) 2.992 1.957 ( 2.176 -4.359 -6.580) 8.188 1.957 ( -2.176 -4.359 6.580) 8.188 2.028 ( -0.513 0.616 -2.607) 2.728 2.028 ( 0.513 0.616 2.607) 2.728 2.096 ( 0.097 -2.586 -4.220) 4.950 2.096 ( -0.097 -2.586 4.220) 4.950 2.218 ( 1.814 2.773 -4.887) 5.905 2.218 ( -1.814 2.773 4.887) 5.905 2.371 ( -2.110 -2.816 -4.268) 5.532 2.371 ( 2.110 -2.816 4.268) 5.532 2.521 ( -0.832 -0.365 -2.573) 2.729 2.521 ( 0.832 -0.365 2.573) 2.729 2.644 ( -3.713 -1.034 -3.919) 5.497 2.644 ( 3.713 -1.034 3.919) 5.497 2.733 ( -1.228 0.458 -0.170) 1.322 2.733 ( 1.228 0.458 0.170) 1.322 2.872 ( -2.140 -3.214 -3.556) 5.249 2.872 ( 2.140 -3.214 3.556) 5.249 3.073 ( 0.090 -4.089 -2.962) 5.050 3.073 ( -0.090 -4.089 2.962) 5.050 3.167 ( -2.786 1.179 0.706) 3.106 3.167 ( 2.786 1.179 -0.706) 3.106 3.262 ( -3.084 3.690 -1.447) 5.022 3.262 ( 3.084 3.690 1.447) 5.022 3.479 ( -2.936 -4.141 -1.978) 5.448 3.479 ( 2.936 -4.141 1.978) 5.448 3.555 ( 4.239 0.524 -4.747) 6.386 3.555 ( -4.239 0.524 4.747) 6.386 3.763 ( -1.447 -1.152 -0.314) 1.876 3.763 ( 1.447 -1.152 0.314) 1.876 4.125 ( -0.559 -1.643 -1.315) 2.177 4.125 ( 0.559 -1.643 1.315) 2.177 4.188 ( 0.422 -3.698 -2.483) 4.474 4.188 ( -0.422 -3.698 2.483) 4.474 4.750 ( 1.138 3.953 -5.367) 6.762 4.750 ( -1.138 3.953 5.367) 6.762 4.956 ( -2.905 -3.434 -1.240) 4.666 4.956 ( 2.905 -3.434 1.240) 4.666 5.154 ( -10.228 -6.676 -1.678) 12.329 5.154 ( 10.228 -6.676 1.678) 12.329 5.487 ( 4.035 2.383 -4.930) 6.802 5.487 ( -4.035 2.383 4.930) 6.802 5.732 ( -9.224 -1.925 -0.378) 9.430 5.732 ( 9.224 -1.925 0.378) 9.430 5.972 ( -13.874 0.208 -5.511) 14.930 5.972 ( 13.874 0.208 5.511) 14.930 6.324 ( 2.858 5.054 -4.688) 7.463 6.324 ( -2.858 5.054 4.688) 7.463 6.951 ( -12.183 7.845 -8.082) 16.592 6.951 ( 12.183 7.845 8.082) 16.592 10.365 ( -0.253 -2.049 -0.843) 2.230 10.365 ( 0.253 -2.049 0.843) 2.230 10.864 ( -2.920 -2.403 -4.960) 6.237 10.864 ( 2.920 -2.403 4.960) 6.237 11.860 ( -0.470 -7.311 -8.376) 11.128 11.860 ( 0.470 -7.311 8.376) 11.128 12.138 ( -0.323 0.334 -3.144) 3.178 12.138 ( 0.323 0.334 3.144) 3.178 13.913 ( -0.177 0.691 -2.973) 3.057 13.913 ( 0.177 0.691 2.973) 3.057 14.336 ( -1.601 7.727 -7.455) 10.856 14.336 ( 1.601 7.727 7.455) 10.856 15.129 ( -1.168 -1.557 -5.026) 5.390 15.129 ( 1.168 -1.557 5.026) 5.390 15.351 ( -8.979 2.496 1.065) 9.380 15.351 ( 8.979 2.496 -1.065) 9.380 ======================= Grid point 101 (46/56) ======================= q-point: ( 0.17 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -2.691 4.542 -14.501) 15.432 0.690 ( 0.689 3.566 6.583) 7.519 0.811 ( 2.528 7.673 -8.089) 11.432 0.867 ( 4.050 7.119 13.297) 15.617 1.205 ( -0.412 1.124 1.251) 1.732 1.253 ( 0.095 3.360 -2.547) 4.217 1.277 ( -1.666 3.503 0.545) 3.917 1.349 ( 2.158 0.987 -2.784) 3.658 1.353 ( -3.356 0.584 -2.676) 4.332 1.403 ( 3.451 4.426 -4.324) 7.085 1.484 ( 5.759 3.330 3.560) 7.545 1.540 ( -2.235 2.470 1.875) 3.823 1.610 ( 2.207 4.764 -2.994) 6.045 1.662 ( -4.024 2.836 -0.402) 4.940 1.786 ( 5.051 -4.323 0.972) 6.719 1.857 ( 1.150 -1.422 0.868) 2.024 1.870 ( -4.752 -4.260 3.171) 7.126 1.880 ( -0.776 0.634 4.021) 4.145 1.963 ( 2.246 -3.003 1.142) 3.921 1.994 ( 0.940 -1.332 0.764) 1.800 2.037 ( 0.236 -1.487 3.050) 3.402 2.059 ( -0.748 -0.233 -3.063) 3.162 2.098 ( 2.517 1.088 -1.659) 3.205 2.124 ( 3.645 0.991 -1.022) 3.913 2.188 ( -0.382 0.863 4.655) 4.749 2.257 ( 0.747 3.006 -3.344) 4.558 2.290 ( -0.304 -2.182 -0.421) 2.243 2.427 ( -2.305 3.545 -2.324) 4.825 2.455 ( 2.646 -0.036 1.453) 3.018 2.509 ( -3.698 -2.072 -0.865) 4.326 2.642 ( -2.809 -1.657 0.387) 3.284 2.672 ( 1.767 -0.608 -0.457) 1.924 2.716 ( 0.229 -1.182 1.990) 2.326 2.754 ( -3.002 -4.165 -3.174) 6.036 2.818 ( 2.184 0.569 -0.033) 2.257 2.877 ( -2.954 -0.507 0.855) 3.117 3.033 ( -3.213 -5.603 1.080) 6.548 3.057 ( -1.817 -4.191 2.613) 5.262 3.141 ( 0.308 1.350 -0.336) 1.425 3.174 ( -3.303 3.021 -2.253) 5.011 3.245 ( -0.718 2.542 -0.439) 2.678 3.272 ( -0.007 -1.560 -0.921) 1.811 3.398 ( -3.515 -1.734 -2.196) 4.493 3.474 ( -4.073 1.807 0.871) 4.540 3.509 ( 0.642 -2.094 3.979) 4.542 3.634 ( 2.262 -1.277 -2.619) 3.689 3.748 ( 1.784 -3.884 0.774) 4.343 3.811 ( 1.696 -2.268 -1.256) 3.098 4.010 ( -6.479 -2.489 -1.527) 7.107 4.109 ( -2.133 -0.735 1.450) 2.682 4.181 ( 1.882 -2.575 -0.358) 3.210 4.261 ( 2.598 -3.611 -1.437) 4.674 4.707 ( -6.020 0.587 -5.449) 8.141 4.721 ( -3.250 3.135 2.692) 5.257 4.798 ( -0.750 1.734 -1.601) 2.476 4.921 ( -4.592 -5.860 -2.792) 7.951 5.020 ( -4.806 -2.615 0.283) 5.479 5.256 ( -4.547 1.629 -0.407) 4.847 5.383 ( -12.510 3.460 2.234) 13.171 5.487 ( 1.799 -0.376 3.652) 4.088 5.643 ( -7.508 -1.786 -5.838) 9.677 5.798 ( 10.666 -5.155 -2.236) 12.056 5.927 ( 6.074 -2.620 6.232) 9.088 6.204 ( -1.218 -3.108 0.973) 3.477 6.288 ( 6.429 7.094 3.364) 10.148 6.425 ( 5.138 6.908 -5.906) 10.441 6.804 ( 2.023 10.074 -3.401) 10.824 7.212 ( 7.562 2.046 8.685) 11.696 10.311 ( -2.334 -0.430 -0.324) 2.395 10.324 ( -2.434 -0.070 0.552) 2.497 10.936 ( 6.728 -2.336 -1.783) 7.342 11.089 ( 13.035 -6.070 11.831) 18.621 11.666 ( -6.896 -2.361 -5.729) 9.271 11.934 ( -0.079 -6.732 -5.093) 8.441 12.165 ( 5.277 -2.011 -2.677) 6.249 12.248 ( 5.321 -1.604 1.092) 5.664 13.901 ( -0.285 0.640 -1.821) 1.951 13.921 ( 0.031 1.011 1.937) 2.185 14.258 ( -4.166 7.832 -2.356) 9.179 14.320 ( -4.581 7.712 5.692) 10.624 15.019 ( -5.719 0.436 -0.688) 5.777 15.065 ( -3.838 -0.353 -4.459) 5.894 15.320 ( 3.433 0.474 1.808) 3.909 15.521 ( 5.001 0.737 -4.876) 7.024 ======================= Grid point 102 (47/56) ======================= q-point: ( 0.33 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 5.215 5.008 -5.827) 9.286 0.765 ( 4.231 3.747 -0.981) 5.736 0.870 ( 4.035 7.607 -6.371) 10.711 0.948 ( 0.908 6.290 12.156) 13.717 1.147 ( -4.311 2.516 1.510) 5.215 1.205 ( -2.925 4.087 3.339) 6.034 1.267 ( 0.142 3.253 -3.257) 4.605 1.271 ( -0.366 2.276 -1.160) 2.581 1.334 ( -4.523 0.125 -2.772) 5.307 1.459 ( 2.097 4.462 1.704) 5.216 1.537 ( -3.101 3.209 -1.868) 4.838 1.558 ( -0.776 2.850 -1.665) 3.390 1.635 ( 4.948 -0.362 -1.331) 5.137 1.688 ( 1.630 0.411 -0.593) 1.782 1.784 ( -0.469 -0.069 -0.301) 0.562 1.842 ( 0.324 0.698 1.153) 1.386 1.874 ( -0.093 -1.279 2.083) 2.446 1.902 ( 2.236 -3.307 1.144) 4.153 1.996 ( 0.052 -2.504 0.213) 2.513 2.005 ( -0.737 -0.010 2.993) 3.082 2.013 ( -0.488 -3.143 -2.041) 3.779 2.072 ( 4.352 -0.999 0.321) 4.476 2.175 ( 3.897 1.854 -2.817) 5.154 2.219 ( 3.177 -0.351 3.574) 4.795 2.234 ( 4.078 2.617 -4.000) 6.283 2.246 ( 0.023 0.646 -1.968) 2.072 2.344 ( 1.524 0.614 2.027) 2.609 2.421 ( -0.140 1.720 -1.098) 2.046 2.422 ( 0.306 -0.354 0.696) 0.839 2.544 ( -1.361 2.627 4.268) 5.193 2.557 ( -0.520 0.499 2.356) 2.464 2.631 ( -0.065 -2.436 0.622) 2.515 2.687 ( -2.708 -3.308 -3.201) 5.340 2.746 ( -3.303 -0.218 2.511) 4.155 2.772 ( -0.951 -0.136 -1.042) 1.418 2.902 ( 2.698 -4.010 -0.587) 4.868 2.973 ( -1.829 -4.046 2.342) 5.020 3.002 ( -3.574 -1.719 0.655) 4.020 3.066 ( -6.040 0.831 -4.055) 7.322 3.118 ( -5.044 -1.085 -0.126) 5.161 3.152 ( -0.843 1.388 1.382) 2.132 3.297 ( -3.972 2.248 -1.624) 4.844 3.356 ( 1.916 -3.362 -5.317) 6.576 3.411 ( -0.263 1.565 2.769) 3.191 3.534 ( 1.016 -2.464 1.308) 2.969 3.627 ( -2.224 -2.808 -1.959) 4.082 3.789 ( 0.883 -3.061 0.454) 3.218 3.819 ( -0.974 -3.177 -1.562) 3.671 3.943 ( 1.144 -3.062 -0.672) 3.337 4.059 ( -2.855 -1.595 1.951) 3.808 4.231 ( 2.796 -2.707 0.027) 3.892 4.300 ( 1.104 -2.988 -0.986) 3.335 4.611 ( -0.254 -0.498 -0.511) 0.758 4.693 ( -1.619 -0.260 -0.660) 1.767 4.793 ( -0.557 -2.101 1.281) 2.523 4.867 ( -0.516 -0.336 -3.559) 3.612 4.930 ( -0.809 2.849 -0.356) 2.983 5.093 ( -8.765 -0.303 -0.175) 8.772 5.101 ( -11.049 5.280 2.660) 12.532 5.326 ( -11.577 6.863 1.008) 13.496 5.749 ( 9.990 -8.594 -1.717) 13.290 5.984 ( 5.850 -5.121 -4.185) 8.830 6.024 ( 1.993 0.305 6.927) 7.215 6.101 ( -5.123 -4.002 -0.099) 6.501 6.447 ( 5.550 7.509 1.680) 9.488 6.501 ( 2.561 8.329 -3.096) 9.247 6.958 ( 10.097 5.491 -3.492) 12.013 7.267 ( -2.553 0.936 5.526) 6.159 10.294 ( 0.258 1.049 0.746) 1.312 10.302 ( 0.090 1.142 -0.362) 1.202 11.063 ( 4.958 -2.207 0.777) 5.483 11.235 ( -1.677 -5.003 4.669) 7.046 11.677 ( 7.760 -2.998 3.187) 8.908 11.910 ( -1.235 -4.912 -6.465) 8.212 12.277 ( 4.923 -3.494 -4.625) 7.605 12.334 ( 2.239 -2.922 1.852) 4.121 13.902 ( 0.597 1.116 -1.778) 2.183 13.922 ( -0.159 1.409 1.945) 2.407 14.173 ( -3.319 6.697 0.583) 7.497 14.202 ( -5.269 6.964 0.115) 8.734 14.962 ( -0.463 -0.185 2.470) 2.519 15.002 ( -1.677 -0.693 -4.562) 4.910 15.403 ( 3.837 0.190 2.340) 4.498 15.547 ( -1.210 0.692 -4.360) 4.577 ======================= Grid point 103 (48/56) ======================= q-point: ( 0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -4.958 3.441 -4.582) 7.578 0.759 ( 4.958 3.441 4.582) 7.578 0.935 ( 2.778 6.303 -8.752) 11.138 0.935 ( -2.778 6.303 8.752) 11.138 1.157 ( -4.744 2.297 -5.071) 7.314 1.157 ( 4.744 2.297 5.071) 7.314 1.215 ( -0.750 1.592 -3.696) 4.094 1.215 ( 0.750 1.592 3.696) 4.094 1.410 ( 6.750 5.388 -4.424) 9.703 1.410 ( -6.750 5.388 4.424) 9.703 1.511 ( -1.583 3.399 -6.407) 7.424 1.511 ( 1.583 3.399 6.407) 7.424 1.680 ( -1.055 -0.751 -1.716) 2.150 1.680 ( 1.055 -0.751 1.716) 2.150 1.843 ( 1.926 3.855 -2.906) 5.197 1.843 ( -1.926 3.855 2.906) 5.197 1.897 ( -1.676 -2.704 -0.587) 3.235 1.897 ( 1.676 -2.704 0.587) 3.235 1.976 ( -0.300 -2.208 -3.447) 4.104 1.976 ( 0.300 -2.208 3.447) 4.104 2.097 ( -3.193 -2.761 -2.483) 4.898 2.097 ( 3.193 -2.761 2.483) 4.898 2.240 ( 1.176 -0.008 -1.908) 2.241 2.240 ( -1.176 -0.008 1.908) 2.241 2.261 ( -0.950 0.469 -1.350) 1.716 2.261 ( 0.950 0.469 1.350) 1.716 2.392 ( -0.713 0.528 -4.886) 4.965 2.392 ( 0.713 0.528 4.886) 4.965 2.467 ( 6.666 3.002 -4.597) 8.636 2.467 ( -6.666 3.002 4.597) 8.636 2.574 ( 0.856 -3.236 -2.701) 4.301 2.574 ( -0.856 -3.236 2.701) 4.301 2.720 ( -4.122 -0.615 -1.403) 4.398 2.720 ( 4.122 -0.615 1.403) 4.398 2.845 ( -8.791 2.186 -7.637) 11.849 2.845 ( 8.791 2.186 7.637) 11.849 2.942 ( 0.132 -3.655 -2.076) 4.205 2.942 ( -0.132 -3.655 2.076) 4.205 3.025 ( -2.248 -3.558 -0.676) 4.263 3.025 ( 2.248 -3.558 0.676) 4.263 3.191 ( -3.906 2.122 -1.700) 4.759 3.191 ( 3.906 2.122 1.700) 4.759 3.402 ( 0.673 -0.652 -3.281) 3.412 3.402 ( -0.673 -0.652 3.281) 3.412 3.568 ( -2.112 -2.869 -1.069) 3.719 3.568 ( 2.112 -2.869 1.069) 3.719 3.799 ( -0.129 -2.389 -1.134) 2.648 3.799 ( 0.129 -2.389 1.134) 2.648 3.997 ( 1.047 -3.504 -2.060) 4.197 3.997 ( -1.047 -3.504 2.060) 4.197 4.290 ( -1.777 -2.618 -1.113) 3.354 4.290 ( 1.777 -2.618 1.113) 3.354 4.647 ( -1.815 -2.956 -1.617) 3.827 4.647 ( 1.815 -2.956 1.617) 3.827 4.831 ( -2.660 3.269 -1.914) 4.629 4.831 ( 2.660 3.269 1.914) 4.629 4.934 ( -2.009 -0.674 -3.588) 4.167 4.934 ( 2.009 -0.674 3.588) 4.167 5.101 ( -7.531 6.051 -0.481) 9.673 5.101 ( 7.531 6.051 0.481) 9.673 5.940 ( -7.495 -5.836 0.449) 9.509 5.940 ( 7.495 -5.836 -0.449) 9.509 6.059 ( 0.791 -2.471 -5.905) 6.450 6.059 ( -0.791 -2.471 5.905) 6.450 6.517 ( 0.382 8.799 -7.954) 11.867 6.517 ( -0.382 8.799 7.954) 11.867 7.154 ( 7.903 2.392 -3.874) 9.120 7.154 ( -7.903 2.392 3.874) 9.120 10.304 ( -0.068 1.415 -1.704) 2.215 10.304 ( 0.068 1.415 1.704) 2.215 11.158 ( -3.183 -2.589 -2.294) 4.701 11.158 ( 3.183 -2.589 2.294) 4.701 11.840 ( -4.888 -4.466 -8.360) 10.664 11.840 ( 4.888 -4.466 8.360) 10.664 12.344 ( 1.618 -3.410 -3.362) 5.054 12.344 ( -1.618 -3.410 3.362) 5.054 13.916 ( 0.699 1.650 -2.029) 2.707 13.916 ( -0.699 1.650 2.029) 2.707 14.138 ( -0.312 5.851 -2.003) 6.192 14.138 ( 0.312 5.851 2.003) 6.192 14.973 ( -0.661 -0.818 -4.139) 4.271 14.973 ( 0.661 -0.818 4.139) 4.271 15.486 ( -3.479 0.616 -3.220) 4.780 15.486 ( 3.479 0.616 3.220) 4.780 ======================= Grid point 107 (49/56) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.980 6.837 -9.866) 12.043 0.803 ( -0.980 6.837 9.866) 12.043 0.920 ( -1.494 7.889 -8.893) 11.981 0.920 ( 1.494 7.889 8.893) 11.981 1.258 ( 2.872 -0.103 -2.139) 3.582 1.258 ( -2.872 -0.103 2.139) 3.582 1.362 ( -1.213 3.194 -1.771) 3.848 1.362 ( 1.213 3.194 1.771) 3.848 1.452 ( -1.570 4.375 -2.443) 5.251 1.452 ( 1.570 4.375 2.443) 5.251 1.582 ( -1.103 2.697 -2.130) 3.609 1.582 ( 1.103 2.697 2.130) 3.609 1.663 ( 2.133 0.331 -4.901) 5.355 1.663 ( -2.133 0.331 4.901) 5.355 1.811 ( 3.204 -0.466 -2.145) 3.884 1.811 ( -3.204 -0.466 2.145) 3.884 1.827 ( 2.135 -4.384 -4.855) 6.881 1.827 ( -2.135 -4.384 4.855) 6.881 1.958 ( 0.568 3.249 -5.113) 6.085 1.958 ( -0.568 3.249 5.113) 6.085 2.031 ( -1.216 -0.652 -4.005) 4.236 2.031 ( 1.216 -0.652 4.005) 4.236 2.081 ( 1.183 1.589 -2.152) 2.925 2.081 ( -1.183 1.589 2.152) 2.925 2.282 ( -1.697 3.829 -2.007) 4.644 2.282 ( 1.697 3.829 2.007) 4.644 2.330 ( 1.380 -1.029 -1.977) 2.621 2.330 ( -1.380 -1.029 1.977) 2.621 2.485 ( 2.276 -1.965 -1.537) 3.377 2.485 ( -2.276 -1.965 1.537) 3.377 2.625 ( -3.265 -2.204 -1.931) 4.387 2.625 ( 3.265 -2.204 1.931) 4.387 2.696 ( -1.787 -2.938 -1.529) 3.763 2.696 ( 1.787 -2.938 1.529) 3.763 2.847 ( 0.064 -0.957 -2.881) 3.037 2.847 ( -0.064 -0.957 2.881) 3.037 2.977 ( -0.267 -4.147 -4.863) 6.397 2.977 ( 0.267 -4.147 4.863) 6.397 3.126 ( -0.973 -5.447 -3.776) 6.699 3.126 ( 0.973 -5.447 3.776) 6.699 3.329 ( -2.224 2.964 -2.222) 4.320 3.329 ( 2.224 2.964 2.222) 4.320 3.434 ( 0.274 0.601 -2.378) 2.468 3.434 ( -0.274 0.601 2.378) 2.468 3.562 ( 2.681 -0.365 -4.658) 5.387 3.562 ( -2.681 -0.365 4.658) 5.387 3.720 ( 1.922 -3.033 -1.018) 3.732 3.720 ( -1.922 -3.033 1.018) 3.732 4.092 ( -4.416 -1.696 -0.571) 4.765 4.092 ( 4.416 -1.696 0.571) 4.765 4.112 ( -0.126 -2.758 -2.783) 3.920 4.112 ( 0.126 -2.758 2.783) 3.920 4.819 ( -1.294 -0.908 -4.102) 4.396 4.819 ( 1.294 -0.908 4.102) 4.396 4.873 ( -2.709 -0.537 -2.771) 3.912 4.873 ( 2.709 -0.537 2.771) 3.912 5.072 ( -10.858 -1.889 -3.775) 11.649 5.072 ( 10.858 -1.889 3.775) 11.649 5.547 ( -4.829 2.403 -1.851) 5.702 5.547 ( 4.829 2.403 1.851) 5.702 5.721 ( -5.187 2.037 -0.609) 5.606 5.721 ( 5.187 2.037 0.609) 5.606 5.967 ( -9.010 -0.959 -3.393) 9.675 5.967 ( 9.010 -0.959 3.393) 9.675 6.424 ( 1.693 4.183 -8.605) 9.716 6.424 ( -1.693 4.183 8.605) 9.716 7.072 ( -6.346 3.748 -8.589) 11.318 7.072 ( 6.346 3.748 8.589) 11.318 10.331 ( -0.476 -1.145 -0.507) 1.339 10.331 ( 0.476 -1.145 0.507) 1.339 10.807 ( -1.477 -2.881 -2.995) 4.410 10.807 ( 1.477 -2.881 2.995) 4.410 11.726 ( -0.444 -5.468 -7.956) 9.664 11.726 ( 0.444 -5.468 7.956) 9.664 12.136 ( -0.830 -0.380 -2.037) 2.232 12.136 ( 0.830 -0.380 2.037) 2.232 13.968 ( 0.525 4.029 -2.901) 4.992 13.968 ( -0.525 4.029 2.901) 4.992 14.455 ( -1.049 3.799 -8.264) 9.155 14.455 ( 1.049 3.799 8.264) 9.155 15.093 ( -1.029 -1.849 -3.584) 4.162 15.093 ( 1.029 -1.849 3.584) 4.162 15.396 ( -6.171 1.747 0.818) 6.465 15.396 ( 6.171 1.747 -0.818) 6.465 ======================= Grid point 109 (50/56) ======================= q-point: ( 0.17 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -1.576 8.886 -9.939) 13.425 0.797 ( 1.193 7.121 5.989) 9.381 0.973 ( 4.859 7.746 -7.789) 12.012 1.029 ( 5.239 8.041 9.618) 13.587 1.227 ( 0.169 1.473 0.718) 1.648 1.303 ( -1.529 0.982 -2.621) 3.190 1.344 ( 1.607 -0.287 0.026) 1.633 1.387 ( -0.926 4.463 -1.043) 4.676 1.403 ( -4.088 5.041 3.565) 7.405 1.479 ( 4.717 1.578 -0.838) 5.043 1.568 ( -1.275 2.005 -0.176) 2.383 1.593 ( 0.853 2.294 -0.424) 2.484 1.636 ( -2.859 -1.298 4.176) 5.225 1.700 ( 0.644 0.674 0.206) 0.955 1.740 ( 1.782 -0.604 -2.777) 3.355 1.796 ( -2.058 -2.231 -0.973) 3.187 1.826 ( -0.215 -1.319 -0.877) 1.599 1.867 ( 2.183 -0.476 -0.395) 2.269 1.965 ( 0.307 3.543 -0.049) 3.556 1.977 ( -0.918 -0.557 2.270) 2.511 2.028 ( 2.631 0.798 2.108) 3.465 2.057 ( -0.366 -1.049 -2.582) 2.811 2.104 ( 1.990 -1.163 0.147) 2.310 2.148 ( 3.260 1.418 -0.625) 3.610 2.190 ( -1.523 1.463 2.433) 3.221 2.276 ( 2.244 0.763 1.216) 2.664 2.318 ( -1.067 2.591 -1.191) 3.045 2.458 ( 3.905 0.151 -1.935) 4.361 2.479 ( 2.058 2.049 2.486) 3.823 2.510 ( -1.862 2.770 -1.754) 3.770 2.578 ( 1.343 -2.994 -4.448) 5.527 2.629 ( -1.131 -3.443 2.607) 4.464 2.655 ( -1.791 -5.096 -2.205) 5.834 2.746 ( -0.996 0.828 2.688) 2.984 2.803 ( 0.105 -2.356 -0.011) 2.359 2.866 ( -2.799 -0.661 1.522) 3.254 2.920 ( -2.620 -4.357 -2.883) 5.845 2.935 ( -1.686 -6.125 3.345) 7.179 3.107 ( -1.622 -5.270 -1.192) 5.641 3.185 ( 3.047 -3.768 2.178) 5.313 3.258 ( -3.929 3.930 -2.218) 5.983 3.314 ( -4.778 2.562 -0.295) 5.430 3.406 ( -0.606 1.637 -0.667) 1.869 3.450 ( 0.422 -2.433 1.826) 3.071 3.501 ( -3.484 0.536 2.026) 4.065 3.584 ( -0.105 -3.317 -3.970) 5.175 3.675 ( -0.939 -3.043 0.376) 3.206 3.761 ( 1.097 -2.987 -1.455) 3.499 3.979 ( -4.790 -0.154 -0.663) 4.839 4.077 ( -2.087 -1.815 0.581) 2.826 4.130 ( 1.152 -2.545 1.217) 3.047 4.182 ( 2.984 -3.606 0.083) 4.681 4.692 ( -7.609 -1.842 -2.887) 8.344 4.752 ( -5.920 -4.980 -0.917) 7.790 4.812 ( -1.171 3.653 2.591) 4.629 4.897 ( -0.365 4.300 -6.048) 7.430 4.962 ( -1.476 -2.486 1.272) 3.159 5.306 ( -3.945 -7.973 -0.554) 8.913 5.373 ( 5.398 5.413 1.119) 7.726 5.481 ( -12.176 5.197 2.247) 13.428 5.647 ( -6.483 -1.428 -0.592) 6.665 5.772 ( 3.710 0.854 -0.720) 3.875 5.927 ( 5.963 1.626 4.334) 7.549 6.126 ( 0.900 -3.912 1.836) 4.414 6.409 ( 5.418 5.529 -0.915) 7.795 6.550 ( 6.289 4.955 -2.909) 8.518 6.995 ( 1.247 7.759 -6.318) 10.083 7.225 ( 4.847 -0.966 7.806) 9.239 10.311 ( -0.362 0.390 -0.264) 0.594 10.324 ( -0.455 0.143 0.674) 0.826 10.880 ( 6.515 -2.832 -1.760) 7.319 10.958 ( 9.799 -6.203 5.129) 12.681 11.620 ( -3.906 -1.773 -2.859) 5.155 11.778 ( 0.945 -7.600 -1.890) 7.888 12.152 ( 3.158 0.070 -1.445) 3.474 12.204 ( 3.686 -2.136 1.435) 4.495 13.955 ( -0.513 4.029 1.325) 4.273 13.974 ( 0.231 3.741 -2.186) 4.339 14.387 ( -3.968 4.765 -4.632) 7.740 14.437 ( -4.216 3.482 9.386) 10.863 15.020 ( -3.804 -0.284 -1.366) 4.052 15.055 ( -3.872 -0.791 -1.372) 4.183 15.348 ( 1.668 2.407 0.521) 2.975 15.517 ( 3.919 -1.299 -2.880) 5.034 ======================= Grid point 110 (51/56) ======================= q-point: ( 0.33 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 3.112 8.026 -5.542) 10.238 0.865 ( 3.231 6.117 0.867) 6.972 1.050 ( 3.183 8.937 -5.773) 11.106 1.119 ( 1.420 9.765 6.730) 11.944 1.196 ( -4.810 1.741 2.551) 5.716 1.262 ( 0.811 1.899 -0.640) 2.162 1.295 ( -5.277 -0.080 0.086) 5.278 1.355 ( -1.962 4.127 1.053) 4.690 1.401 ( 1.669 7.206 -0.978) 7.461 1.541 ( -0.931 -2.267 7.645) 8.028 1.549 ( 1.437 2.211 -1.259) 2.922 1.611 ( 3.383 2.907 0.544) 4.493 1.675 ( 2.106 2.616 -3.376) 4.762 1.697 ( 1.336 0.758 -2.376) 2.829 1.785 ( 1.083 -2.412 -1.262) 2.929 1.795 ( 0.445 -0.315 -1.877) 1.954 1.839 ( 4.516 -2.779 0.155) 5.305 1.917 ( 1.773 2.512 1.946) 3.638 1.944 ( -2.921 -0.920 2.771) 4.130 1.967 ( 0.571 -0.744 1.533) 1.797 2.026 ( -2.514 0.521 -2.349) 3.480 2.077 ( 1.127 1.049 -2.694) 3.103 2.122 ( 2.290 -6.297 5.622) 8.747 2.174 ( 1.305 -2.535 -5.869) 6.525 2.256 ( -0.777 0.675 -1.571) 1.878 2.315 ( 5.709 3.823 -1.083) 6.956 2.373 ( 2.629 1.901 1.213) 3.463 2.432 ( 0.169 2.431 -1.656) 2.946 2.481 ( -2.493 2.070 2.537) 4.116 2.514 ( -3.657 -1.196 -0.927) 3.958 2.576 ( -0.585 -0.438 0.856) 1.126 2.614 ( 1.691 -0.841 -0.686) 2.009 2.677 ( 3.582 -1.897 -0.065) 4.053 2.728 ( -0.204 -0.905 -0.473) 1.041 2.752 ( -7.131 0.579 2.321) 7.522 2.797 ( 0.213 -4.031 -0.265) 4.046 2.891 ( -0.542 -6.335 0.129) 6.360 2.931 ( 0.068 -1.186 4.297) 4.459 3.038 ( -4.418 -4.430 -0.018) 6.257 3.150 ( -6.153 4.318 -3.825) 8.434 3.186 ( -2.572 1.875 2.690) 4.168 3.276 ( 2.142 -4.534 -2.304) 5.518 3.355 ( -3.929 2.856 -1.598) 5.114 3.425 ( -1.595 -2.240 1.629) 3.196 3.472 ( 0.484 -1.977 0.467) 2.088 3.551 ( -2.275 -3.515 -2.678) 4.970 3.692 ( 1.797 -5.720 0.411) 6.010 3.759 ( -0.912 -3.401 -0.872) 3.627 3.920 ( -0.437 0.961 -1.269) 1.650 4.019 ( -3.435 -1.358 1.402) 3.951 4.170 ( 2.432 -3.404 1.736) 4.530 4.229 ( 1.278 -3.895 -0.235) 4.106 4.585 ( -2.047 -2.135 0.010) 2.958 4.638 ( -4.208 -4.021 -0.843) 5.881 4.810 ( 1.202 2.922 0.639) 3.224 4.885 ( -0.197 1.566 -1.305) 2.048 4.951 ( 0.954 0.306 -1.730) 1.999 5.098 ( -9.250 -1.245 -0.343) 9.340 5.223 ( -9.520 6.252 0.745) 11.414 5.419 ( -11.789 2.048 -1.355) 12.042 5.621 ( 10.957 -1.938 1.434) 11.219 5.873 ( 2.235 -5.782 2.620) 6.730 6.036 ( 3.013 1.201 1.449) 3.552 6.083 ( -2.317 0.482 -1.195) 2.651 6.564 ( 7.001 5.149 -1.501) 8.820 6.654 ( 3.105 5.872 0.643) 6.673 7.081 ( 6.348 5.900 -5.689) 10.367 7.272 ( -1.198 -0.693 5.911) 6.071 10.323 ( 1.109 1.671 -0.012) 2.006 10.330 ( 0.735 1.508 0.469) 1.742 11.008 ( 4.941 -2.977 -0.241) 5.774 11.109 ( 2.063 -6.804 3.084) 7.750 11.619 ( 4.413 -2.140 0.470) 4.927 11.781 ( -0.370 -7.130 -3.595) 7.994 12.232 ( 3.845 -1.146 -2.663) 4.815 12.271 ( 1.987 -2.684 2.152) 3.973 13.957 ( 0.579 3.832 1.089) 4.026 13.975 ( 0.221 3.498 -2.185) 4.130 14.291 ( -3.972 4.658 -2.846) 6.751 14.324 ( -6.138 4.296 6.348) 9.820 14.964 ( -1.195 0.343 0.586) 1.374 14.990 ( -1.879 -0.374 -2.553) 3.192 15.413 ( 3.574 0.856 1.491) 3.966 15.542 ( -0.863 -1.388 -2.911) 3.338 ======================= Grid point 111 (52/56) ======================= q-point: ( 0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -3.169 5.207 -2.198) 6.480 0.851 ( 3.169 5.207 2.198) 6.480 1.101 ( 2.492 9.271 -5.961) 11.300 1.101 ( -2.492 9.271 5.961) 11.300 1.185 ( -2.931 2.335 -3.758) 5.307 1.185 ( 2.931 2.335 3.758) 5.307 1.299 ( 1.574 4.492 -3.161) 5.713 1.299 ( -1.574 4.492 3.161) 5.713 1.472 ( 3.381 0.959 -4.021) 5.340 1.472 ( -3.381 0.959 4.021) 5.340 1.620 ( -1.488 6.386 -2.419) 6.989 1.620 ( 1.488 6.386 2.419) 6.989 1.707 ( -1.506 3.108 -2.652) 4.354 1.707 ( 1.506 3.108 2.652) 4.354 1.808 ( -0.200 -3.803 -2.190) 4.393 1.808 ( 0.200 -3.803 2.190) 4.393 1.904 ( 0.756 -3.255 -2.067) 3.929 1.904 ( -0.756 -3.255 2.067) 3.929 1.953 ( -2.004 3.417 -1.570) 4.261 1.953 ( 2.004 3.417 1.570) 4.261 2.043 ( -4.486 -2.787 -3.448) 6.307 2.043 ( 4.486 -2.787 3.448) 6.307 2.173 ( -0.934 -5.809 -5.618) 8.135 2.173 ( 0.934 -5.809 5.618) 8.135 2.290 ( 2.813 2.556 -1.741) 4.181 2.290 ( -2.813 2.556 1.741) 4.181 2.406 ( 3.042 1.276 -6.369) 7.172 2.406 ( -3.042 1.276 6.369) 7.172 2.516 ( -3.202 -1.424 -2.681) 4.413 2.516 ( 3.202 -1.424 2.681) 4.413 2.575 ( 7.413 5.485 -3.730) 9.948 2.575 ( -7.413 5.485 3.730) 9.948 2.673 ( -3.229 -3.439 -1.055) 4.834 2.673 ( 3.229 -3.439 1.055) 4.834 2.783 ( 1.611 -6.173 -3.355) 7.208 2.783 ( -1.611 -6.173 3.355) 7.208 2.931 ( -1.909 -2.873 -1.936) 3.956 2.931 ( 1.909 -2.873 1.936) 3.956 3.000 ( -4.781 4.428 -6.376) 9.118 3.000 ( 4.781 4.428 6.376) 9.118 3.214 ( -3.776 0.092 -3.401) 5.082 3.214 ( 3.776 0.092 3.401) 5.082 3.378 ( -2.757 -2.300 -0.244) 3.599 3.378 ( 2.757 -2.300 0.244) 3.599 3.500 ( -1.199 -2.607 -2.124) 3.570 3.500 ( 1.199 -2.607 2.124) 3.570 3.730 ( -1.546 -4.900 -0.584) 5.172 3.730 ( 1.546 -4.900 0.584) 5.172 3.949 ( 2.077 -0.237 -1.818) 2.770 3.949 ( -2.077 -0.237 1.818) 2.770 4.223 ( -1.665 -3.983 -1.464) 4.559 4.223 ( 1.665 -3.983 1.464) 4.559 4.580 ( -1.179 -3.381 -0.757) 3.660 4.580 ( 1.179 -3.381 0.757) 3.660 4.877 ( -2.638 1.119 -1.156) 3.090 4.877 ( 2.638 1.119 1.156) 3.090 4.953 ( 3.433 2.098 -1.767) 4.394 4.953 ( -3.433 2.098 1.767) 4.394 5.199 ( -7.061 3.340 -1.135) 7.893 5.199 ( 7.061 3.340 1.135) 7.893 5.818 ( -6.393 -4.235 -0.637) 7.695 5.818 ( 6.393 -4.235 0.637) 7.695 6.065 ( -0.028 1.182 -5.692) 5.813 6.065 ( 0.028 1.182 5.692) 5.813 6.665 ( 0.759 5.718 -7.591) 9.533 6.665 ( -0.759 5.718 7.591) 9.533 7.206 ( 5.335 2.339 -5.217) 7.819 7.206 ( -5.335 2.339 5.217) 7.819 10.339 ( 0.041 1.961 -0.994) 2.199 10.339 ( -0.041 1.961 0.994) 2.199 11.088 ( -1.456 -4.007 -1.368) 4.478 11.088 ( 1.456 -4.007 1.368) 4.478 11.733 ( -3.619 -5.392 -4.819) 8.086 11.733 ( 3.619 -5.392 4.819) 8.086 12.285 ( 0.940 -2.172 -3.590) 4.300 12.285 ( -0.940 -2.172 3.590) 4.300 13.973 ( -0.310 3.626 -1.981) 4.143 13.973 ( 0.310 3.626 1.981) 4.143 14.247 ( 0.961 4.313 -3.373) 5.559 14.247 ( -0.961 4.313 3.373) 5.559 14.961 ( -0.502 -0.136 -2.059) 2.123 14.961 ( 0.502 -0.136 2.059) 2.123 15.490 ( -3.163 -0.315 -2.378) 3.970 15.490 ( 3.163 -0.315 2.378) 3.970 ======================= Grid point 115 (53/56) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.878 4.710 -4.973) 6.906 0.934 ( -0.878 4.710 4.973) 6.906 1.076 ( -1.853 6.693 -6.107) 9.249 1.076 ( 1.853 6.693 6.107) 9.249 1.220 ( -0.089 -3.145 -3.816) 4.946 1.220 ( 0.089 -3.145 3.816) 4.946 1.415 ( -2.300 2.148 -0.024) 3.147 1.415 ( 2.300 2.148 0.024) 3.147 1.495 ( -0.601 -2.453 -1.196) 2.794 1.495 ( 0.601 -2.453 1.196) 2.794 1.566 ( -0.526 0.019 -1.430) 1.523 1.566 ( 0.526 0.019 1.430) 1.523 1.672 ( -0.080 0.899 -2.330) 2.498 1.672 ( 0.080 0.899 2.330) 2.498 1.769 ( 1.228 -2.012 -1.068) 2.588 1.769 ( -1.228 -2.012 1.068) 2.588 1.855 ( 0.702 3.646 -8.723) 9.480 1.855 ( -0.702 3.646 8.723) 9.480 1.954 ( -0.230 -2.836 -7.546) 8.065 1.954 ( 0.230 -2.836 7.546) 8.065 2.054 ( -1.087 1.741 -1.543) 2.568 2.054 ( 1.087 1.741 1.543) 2.568 2.121 ( 0.014 1.389 -0.929) 1.671 2.121 ( -0.014 1.389 0.929) 1.671 2.302 ( 2.198 -0.481 -1.866) 2.923 2.302 ( -2.198 -0.481 1.866) 2.923 2.395 ( -3.134 5.037 -1.685) 6.167 2.395 ( 3.134 5.037 1.685) 6.167 2.470 ( -2.100 0.285 -0.222) 2.131 2.470 ( 2.100 0.285 0.222) 2.131 2.557 ( -1.679 -3.533 -0.842) 4.001 2.557 ( 1.679 -3.533 0.842) 4.001 2.674 ( -3.121 1.620 -1.246) 3.731 2.674 ( 3.121 1.620 1.246) 3.731 2.768 ( 1.376 -5.697 -2.044) 6.207 2.768 ( -1.376 -5.697 2.044) 6.207 2.925 ( -2.070 -2.286 -1.455) 3.410 2.925 ( 2.070 -2.286 1.455) 3.410 3.037 ( -2.874 -1.657 -2.909) 4.412 3.037 ( 2.874 -1.657 2.909) 4.412 3.382 ( -0.192 2.139 -2.090) 2.997 3.382 ( 0.192 2.139 2.090) 2.997 3.455 ( 1.767 0.174 -0.919) 2.000 3.455 ( -1.767 0.174 0.919) 2.000 3.550 ( 0.391 -0.115 -2.765) 2.795 3.550 ( -0.391 -0.115 2.765) 2.795 3.658 ( 0.056 -2.454 -0.600) 2.527 3.658 ( -0.056 -2.454 0.600) 2.527 4.070 ( -1.140 -0.256 -1.267) 1.724 4.070 ( 1.140 -0.256 1.267) 1.724 4.081 ( -0.570 -0.869 -0.482) 1.146 4.081 ( 0.570 -0.869 0.482) 1.146 4.748 ( -0.043 -2.482 -0.114) 2.485 4.748 ( 0.043 -2.482 0.114) 2.485 4.920 ( -1.630 1.843 0.432) 2.498 4.920 ( 1.630 1.843 -0.432) 2.498 5.053 ( -4.985 -0.350 -1.729) 5.288 5.053 ( 4.985 -0.350 1.729) 5.288 5.560 ( -2.229 -0.231 -1.405) 2.645 5.560 ( 2.229 -0.231 1.405) 2.645 5.817 ( -7.874 6.130 -2.246) 10.229 5.817 ( 7.874 6.130 2.246) 10.229 5.923 ( -7.489 -3.694 -3.705) 9.136 5.923 ( 7.489 -3.694 3.705) 9.136 6.478 ( 0.154 1.297 -4.307) 4.501 6.478 ( -0.154 1.297 4.307) 4.501 7.111 ( -1.849 0.667 -3.556) 4.064 7.111 ( 1.849 0.667 3.556) 4.064 10.319 ( -0.215 -0.177 -0.098) 0.295 10.319 ( 0.215 -0.177 0.098) 0.295 10.763 ( -0.424 -1.285 -0.979) 1.670 10.763 ( 0.424 -1.285 0.979) 1.670 11.651 ( -0.158 -1.911 -2.963) 3.530 11.651 ( 0.158 -1.911 2.963) 3.530 12.129 ( -0.271 -0.208 -0.691) 0.771 12.129 ( 0.271 -0.208 0.691) 0.771 14.039 ( 0.315 2.294 -1.432) 2.723 14.039 ( -0.315 2.294 1.432) 2.723 14.496 ( -0.303 0.775 -3.455) 3.554 14.496 ( 0.303 0.775 3.455) 3.554 15.064 ( -0.408 -0.860 -1.288) 1.601 15.064 ( 0.408 -0.860 1.288) 1.601 15.418 ( -2.139 0.516 0.272) 2.217 15.418 ( 2.139 0.516 -0.272) 2.217 ======================= Grid point 117 (54/56) ======================= q-point: ( 0.17 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.690 6.867 -3.522) 7.748 0.944 ( 0.579 5.653 -1.592) 5.901 1.087 ( 3.404 3.580 -4.598) 6.749 1.143 ( 2.805 0.813 1.522) 3.293 1.257 ( 3.817 2.170 3.781) 5.795 1.303 ( 4.034 -0.843 2.252) 4.697 1.346 ( -2.494 1.421 -1.630) 3.301 1.409 ( -4.443 -4.028 -0.974) 6.075 1.454 ( 0.012 0.283 0.511) 0.584 1.469 ( -0.338 -0.027 2.564) 2.587 1.571 ( 1.515 0.746 0.328) 1.720 1.599 ( 1.551 -0.624 0.394) 1.718 1.678 ( -1.972 1.834 4.020) 4.839 1.689 ( 0.875 -1.209 -0.595) 1.607 1.759 ( 1.689 1.905 0.894) 2.698 1.800 ( -1.690 4.046 4.810) 6.508 1.819 ( 0.654 1.342 -1.346) 2.011 1.882 ( 1.201 1.038 -4.775) 5.033 1.943 ( -0.102 -4.322 -1.701) 4.646 1.950 ( -0.019 -6.261 4.603) 7.771 2.029 ( -1.007 2.213 -2.486) 3.477 2.053 ( -1.318 0.186 -1.534) 2.031 2.138 ( 1.478 3.053 -0.520) 3.431 2.171 ( 0.320 0.515 -1.660) 1.767 2.243 ( 0.427 2.706 1.298) 3.032 2.292 ( -1.368 -1.224 -0.162) 1.843 2.365 ( 0.693 4.328 -1.444) 4.614 2.466 ( 3.908 -1.010 -3.792) 5.538 2.488 ( 2.347 -2.585 -1.634) 3.855 2.538 ( 1.554 -1.979 -0.807) 2.642 2.545 ( -0.340 2.134 -1.322) 2.534 2.592 ( 1.199 0.245 0.502) 1.323 2.637 ( -0.096 3.966 2.683) 4.789 2.718 ( -0.538 -1.015 1.501) 1.890 2.744 ( 1.749 -4.660 1.071) 5.092 2.791 ( -0.432 -4.324 0.750) 4.410 2.824 ( -5.422 0.724 -1.080) 5.576 2.943 ( -0.615 -6.362 0.217) 6.395 3.002 ( 0.186 3.365 1.152) 3.562 3.102 ( 2.064 -4.576 3.227) 5.967 3.334 ( -4.980 2.469 1.169) 5.680 3.365 ( -3.143 3.740 -2.957) 5.711 3.374 ( -3.326 -2.247 2.594) 4.779 3.450 ( -1.650 -2.985 -1.514) 3.732 3.502 ( -3.286 1.502 -2.703) 4.512 3.532 ( -0.739 -1.439 -1.519) 2.220 3.644 ( -0.762 0.440 0.650) 1.094 3.691 ( 0.718 -3.580 0.253) 3.660 4.002 ( -2.822 2.010 -0.983) 3.601 4.044 ( -1.708 -1.882 -0.575) 2.606 4.096 ( 0.399 -0.088 1.940) 1.982 4.124 ( 1.658 -2.314 1.603) 3.267 4.653 ( -6.263 -1.058 -0.841) 6.407 4.669 ( -5.265 -2.656 -1.140) 6.007 4.878 ( -1.325 2.701 1.405) 3.320 4.922 ( -1.530 -1.770 1.052) 2.565 5.010 ( -1.018 6.197 -4.869) 7.946 5.142 ( -0.867 -7.270 -3.394) 8.070 5.486 ( -1.195 4.936 2.450) 5.639 5.578 ( -2.168 -3.769 1.303) 4.539 5.625 ( -8.168 7.266 1.874) 11.092 5.751 ( -5.904 -4.068 0.565) 7.192 5.980 ( 6.092 3.607 1.568) 7.252 6.054 ( 3.304 -3.532 2.200) 5.313 6.520 ( 6.178 5.260 -3.098) 8.685 6.591 ( 6.843 -1.066 -2.710) 7.437 7.111 ( 2.231 4.321 -1.899) 5.221 7.183 ( 3.394 -2.951 4.018) 6.031 10.322 ( 0.810 0.559 0.060) 0.986 10.327 ( 0.795 0.029 0.330) 0.861 10.840 ( 6.364 -0.745 -0.666) 6.442 10.862 ( 7.281 -3.057 1.331) 8.008 11.607 ( -1.891 0.738 -0.783) 2.175 11.657 ( -0.308 -4.319 -0.026) 4.330 12.157 ( 2.830 0.460 -0.800) 2.977 12.172 ( 2.987 -1.113 0.249) 3.198 14.029 ( -0.515 2.608 0.474) 2.700 14.038 ( -0.143 1.820 -2.038) 2.736 14.450 ( -3.631 1.773 -1.089) 4.185 14.468 ( -3.709 0.011 5.182) 6.373 15.018 ( -2.718 0.266 -0.752) 2.833 15.033 ( -2.714 -1.154 -0.087) 2.951 15.408 ( 1.083 3.349 -0.432) 3.546 15.473 ( 2.307 -2.909 -1.395) 3.966 ======================= Grid point 118 (55/56) ======================= q-point: ( 0.33 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -0.048 7.035 -4.962) 8.609 0.975 ( 0.480 2.896 -2.081) 3.599 1.166 ( 3.027 1.457 -2.442) 4.153 1.188 ( 2.308 -0.613 -0.588) 2.459 1.262 ( 0.227 2.579 -1.430) 2.958 1.297 ( -1.153 0.321 1.457) 1.885 1.362 ( -0.680 7.618 2.786) 8.140 1.420 ( -1.401 2.939 5.123) 6.070 1.481 ( 2.349 -0.748 4.700) 5.308 1.515 ( 2.861 -4.665 3.243) 6.361 1.554 ( 1.083 4.077 1.637) 4.525 1.651 ( 0.935 -4.087 1.775) 4.553 1.679 ( 4.028 2.283 -4.573) 6.508 1.713 ( 3.986 0.456 -1.746) 4.375 1.765 ( -1.429 2.552 0.355) 2.946 1.795 ( 1.411 0.580 -0.167) 1.534 1.854 ( 0.739 3.585 -3.388) 4.987 1.908 ( 0.035 -2.434 1.828) 3.044 1.927 ( 0.314 -3.571 1.228) 3.789 1.966 ( 0.471 -4.628 2.944) 5.505 1.994 ( -2.061 1.524 -0.727) 2.664 2.025 ( -0.362 -2.124 -3.446) 4.065 2.108 ( -2.241 1.861 -2.493) 3.834 2.138 ( -2.977 -0.966 -2.773) 4.182 2.289 ( 2.050 2.724 2.069) 3.988 2.340 ( 5.331 -1.414 4.173) 6.916 2.420 ( 2.962 2.760 -0.562) 4.088 2.459 ( -3.033 -0.484 -4.356) 5.330 2.502 ( -2.108 1.152 3.096) 3.919 2.554 ( 0.043 1.478 -4.080) 4.340 2.574 ( 1.552 -0.567 -2.896) 3.334 2.584 ( -3.270 -3.292 -3.356) 5.726 2.631 ( 4.063 4.397 -0.292) 5.994 2.675 ( -2.676 -1.323 -0.226) 2.993 2.727 ( -3.083 -3.643 0.813) 4.841 2.772 ( -0.682 -3.684 0.475) 3.776 2.836 ( 2.017 1.900 2.613) 3.809 2.897 ( -2.793 -3.336 0.250) 4.358 3.021 ( 1.333 4.914 5.775) 7.699 3.150 ( 1.755 -6.114 3.431) 7.227 3.228 ( -3.562 1.648 1.387) 4.163 3.239 ( -5.663 2.230 0.111) 6.087 3.346 ( -1.742 -2.448 -1.639) 3.423 3.367 ( -4.197 -2.471 -3.018) 5.730 3.471 ( 0.311 1.888 -2.642) 3.262 3.516 ( -0.476 -1.603 -1.722) 2.400 3.618 ( -1.306 -0.174 0.585) 1.442 3.675 ( -2.039 -4.482 0.418) 4.942 3.967 ( -0.277 3.069 -1.180) 3.300 4.010 ( -1.508 -0.551 0.278) 1.629 4.113 ( 1.042 -1.151 2.275) 2.754 4.149 ( 0.497 -3.757 0.969) 3.911 4.550 ( -2.895 -0.522 0.113) 2.944 4.572 ( -3.436 -2.440 -0.556) 4.251 4.871 ( 0.208 2.708 0.770) 2.823 4.903 ( 0.224 -0.275 0.791) 0.867 4.973 ( -0.763 2.114 -3.144) 3.865 5.036 ( -5.170 -3.939 -2.921) 7.126 5.336 ( -9.828 4.958 -0.571) 11.023 5.413 ( -10.653 -2.385 -1.590) 11.032 5.662 ( 6.789 4.518 3.859) 9.022 5.763 ( 3.018 -5.260 4.377) 7.479 6.065 ( 1.934 1.443 -0.486) 2.461 6.085 ( 0.298 -0.464 -0.984) 1.128 6.662 ( 6.054 4.313 -1.799) 7.648 6.713 ( 4.009 -0.123 -0.739) 4.078 7.179 ( 3.690 3.887 -1.951) 5.703 7.240 ( 1.241 -2.344 3.221) 4.173 10.351 ( 1.579 0.970 0.046) 1.853 10.355 ( 1.402 0.681 0.363) 1.600 10.965 ( 4.456 -0.734 -0.161) 4.519 10.995 ( 3.762 -3.898 0.895) 5.491 11.605 ( 1.943 0.878 -0.084) 2.134 11.659 ( 0.547 -4.571 -0.639) 4.647 12.222 ( 2.851 0.070 -0.993) 3.020 12.234 ( 2.319 -1.128 0.452) 2.618 14.027 ( 0.314 2.435 0.275) 2.471 14.034 ( 0.232 1.708 -2.212) 2.804 14.354 ( -4.529 1.770 -0.605) 4.900 14.368 ( -5.376 0.433 4.504) 7.027 14.973 ( -1.196 0.583 -0.090) 1.333 14.984 ( -1.546 -0.371 -0.651) 1.717 15.443 ( 1.863 2.231 0.073) 2.907 15.497 ( 0.113 -2.828 -1.463) 3.186 ======================= Grid point 119 (56/56) ======================= q-point: ( 0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -0.947 2.626 -0.632) 2.863 0.937 ( 0.947 2.626 0.632) 2.863 1.219 ( -0.005 4.295 -5.750) 7.177 1.219 ( 0.005 4.295 5.750) 7.177 1.293 ( -2.449 0.134 -2.525) 3.520 1.293 ( 2.449 0.134 2.525) 3.520 1.344 ( 3.684 4.830 -2.983) 6.767 1.344 ( -3.684 4.830 2.983) 6.767 1.503 ( -0.540 1.474 -1.469) 2.150 1.503 ( 0.540 1.474 1.469) 2.150 1.688 ( -1.678 -1.768 -2.307) 3.356 1.688 ( 1.678 -1.768 2.307) 3.356 1.717 ( -2.859 -0.569 -2.117) 3.602 1.717 ( 2.859 -0.569 2.117) 3.602 1.802 ( 1.069 2.789 -1.500) 3.342 1.802 ( -1.069 2.789 1.500) 3.342 1.867 ( 3.162 0.659 -5.459) 6.343 1.867 ( -3.162 0.659 5.459) 6.343 1.963 ( -1.166 -2.206 -3.940) 4.664 1.963 ( 1.166 -2.206 3.940) 4.664 1.995 ( -1.439 -2.823 -3.687) 4.862 1.995 ( 1.439 -2.823 3.687) 4.862 2.081 ( -0.412 -1.553 -1.246) 2.033 2.081 ( 0.412 -1.553 1.246) 2.033 2.367 ( -0.389 4.622 -2.914) 5.478 2.367 ( 0.389 4.622 2.914) 5.478 2.426 ( 1.835 -0.133 -5.811) 6.095 2.426 ( -1.835 -0.133 5.811) 6.095 2.498 ( -3.052 0.159 -2.720) 4.091 2.498 ( 3.052 0.159 2.720) 4.091 2.583 ( 2.017 -3.512 -2.196) 4.607 2.583 ( -2.017 -3.512 2.196) 4.607 2.656 ( 2.071 -2.418 -1.844) 3.679 2.656 ( -2.071 -2.418 1.844) 3.679 2.724 ( -3.200 3.895 1.015) 5.142 2.724 ( 3.200 3.895 -1.015) 5.142 2.857 ( -1.162 -3.572 -2.358) 4.435 2.857 ( 1.162 -3.572 2.358) 4.435 3.099 ( -4.479 3.629 -3.803) 6.906 3.099 ( 4.479 3.629 3.803) 6.906 3.200 ( -0.325 -0.918 -3.133) 3.281 3.200 ( 0.325 -0.918 3.133) 3.281 3.316 ( -0.532 -2.660 -2.209) 3.498 3.316 ( 0.532 -2.660 2.209) 3.498 3.492 ( 1.007 1.161 -1.019) 1.844 3.492 ( -1.007 1.161 1.019) 1.844 3.625 ( -1.865 -4.333 0.131) 4.720 3.625 ( 1.865 -4.333 -0.131) 4.720 3.980 ( 1.179 2.232 -1.051) 2.734 3.980 ( -1.179 2.232 1.051) 2.734 4.142 ( -1.038 -3.371 -0.960) 3.655 4.142 ( 1.038 -3.371 0.960) 3.655 4.528 ( -0.584 -1.496 -0.272) 1.629 4.528 ( 0.584 -1.496 0.272) 1.629 4.891 ( -1.737 0.442 -0.640) 1.903 4.891 ( 1.737 0.442 0.640) 1.903 4.983 ( -1.961 0.658 0.031) 2.069 4.983 ( 1.961 0.658 -0.031) 2.069 5.238 ( -3.067 0.801 -0.585) 3.224 5.238 ( 3.067 0.801 0.585) 3.224 5.778 ( -2.384 -0.521 -0.288) 2.457 5.778 ( 2.384 -0.521 0.288) 2.457 6.082 ( -0.132 0.468 -2.314) 2.365 6.082 ( 0.132 0.468 2.314) 2.365 6.742 ( 0.262 1.952 -3.172) 3.733 6.742 ( -0.262 1.952 3.172) 3.733 7.238 ( 1.794 0.849 -2.446) 3.150 7.238 ( -1.794 0.849 2.446) 3.150 10.372 ( 0.043 0.996 -0.300) 1.041 10.372 ( -0.043 0.996 0.300) 1.041 11.020 ( -0.514 -2.130 -0.235) 2.203 11.020 ( 0.514 -2.130 0.235) 2.203 11.654 ( -1.270 -2.110 -1.153) 2.720 11.654 ( 1.270 -2.110 1.153) 2.720 12.258 ( 0.235 -0.616 -1.371) 1.521 12.258 ( -0.235 -0.616 1.371) 1.521 14.036 ( -0.131 2.020 -1.288) 2.399 14.036 ( 0.131 2.020 1.288) 2.399 14.300 ( 0.499 1.133 -2.274) 2.589 14.300 ( -0.499 1.133 2.274) 2.589 14.965 ( -0.221 0.257 -0.535) 0.633 14.965 ( 0.221 0.257 0.535) 0.633 15.480 ( -1.303 -0.479 -0.967) 1.692 15.480 ( 1.303 -0.479 0.967) 1.692 =================== 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 3/14112 10.0 53.069 70.518 69.362 0.000 10.465 0.000 3/14112 20.0 10.693 14.301 13.317 0.000 1.882 0.000 3/14112 30.0 4.899 6.546 6.072 0.000 0.791 0.000 3/14112 40.0 3.043 4.051 3.761 0.000 0.465 0.000 3/14112 50.0 2.186 2.896 2.690 0.000 0.322 0.000 3/14112 60.0 1.705 2.247 2.087 0.000 0.246 0.000 3/14112 70.0 1.401 1.837 1.705 0.000 0.199 0.000 3/14112 80.0 1.192 1.555 1.443 0.000 0.167 0.000 3/14112 90.0 1.040 1.351 1.252 0.000 0.145 0.000 3/14112 100.0 0.924 1.196 1.108 0.000 0.128 0.000 3/14112 110.0 0.832 1.074 0.995 0.000 0.115 0.000 3/14112 120.0 0.758 0.976 0.904 0.000 0.105 0.000 3/14112 130.0 0.697 0.895 0.829 0.000 0.096 0.000 3/14112 140.0 0.645 0.827 0.766 0.000 0.089 0.000 3/14112 150.0 0.601 0.770 0.713 0.000 0.083 0.000 3/14112 160.0 0.563 0.720 0.667 0.000 0.077 0.000 3/14112 170.0 0.530 0.676 0.627 0.000 0.073 0.000 3/14112 180.0 0.501 0.638 0.592 0.000 0.069 0.000 3/14112 190.0 0.474 0.604 0.560 0.000 0.065 0.000 3/14112 200.0 0.451 0.574 0.532 0.000 0.062 0.000 3/14112 210.0 0.430 0.546 0.507 0.000 0.059 0.000 3/14112 220.0 0.410 0.522 0.484 0.000 0.056 0.000 3/14112 230.0 0.393 0.499 0.463 0.000 0.054 0.000 3/14112 240.0 0.377 0.478 0.444 0.000 0.052 0.000 3/14112 250.0 0.362 0.459 0.426 0.000 0.050 0.000 3/14112 260.0 0.348 0.442 0.410 0.000 0.048 0.000 3/14112 270.0 0.336 0.426 0.395 0.000 0.046 0.000 3/14112 280.0 0.324 0.411 0.381 0.000 0.044 0.000 3/14112 290.0 0.313 0.397 0.368 0.000 0.043 0.000 3/14112 300.0 0.303 0.383 0.356 0.000 0.042 0.000 3/14112 310.0 0.293 0.371 0.345 0.000 0.040 0.000 3/14112 320.0 0.284 0.360 0.334 0.000 0.039 0.000 3/14112 330.0 0.276 0.349 0.325 0.000 0.038 0.000 3/14112 340.0 0.268 0.339 0.315 0.000 0.037 0.000 3/14112 350.0 0.260 0.329 0.306 0.000 0.036 0.000 3/14112 360.0 0.253 0.320 0.298 0.000 0.035 0.000 3/14112 370.0 0.246 0.312 0.290 0.000 0.034 0.000 3/14112 380.0 0.240 0.304 0.282 0.000 0.033 0.000 3/14112 390.0 0.234 0.296 0.275 0.000 0.032 0.000 3/14112 400.0 0.228 0.289 0.269 0.000 0.031 0.000 3/14112 410.0 0.223 0.282 0.262 0.000 0.031 0.000 3/14112 420.0 0.217 0.275 0.256 0.000 0.030 0.000 3/14112 430.0 0.212 0.269 0.250 0.000 0.029 0.000 3/14112 440.0 0.208 0.263 0.244 0.000 0.029 0.000 3/14112 450.0 0.203 0.257 0.239 0.000 0.028 0.000 3/14112 460.0 0.199 0.251 0.234 0.000 0.027 0.000 3/14112 470.0 0.195 0.246 0.229 0.000 0.027 0.000 3/14112 480.0 0.191 0.241 0.224 0.000 0.026 0.000 3/14112 490.0 0.187 0.236 0.220 0.000 0.026 0.000 3/14112 500.0 0.183 0.231 0.215 0.000 0.025 0.000 3/14112 510.0 0.180 0.227 0.211 0.000 0.025 0.000 3/14112 520.0 0.176 0.223 0.207 0.000 0.024 0.000 3/14112 530.0 0.173 0.218 0.203 0.000 0.024 0.000 3/14112 540.0 0.170 0.214 0.200 0.000 0.023 0.000 3/14112 550.0 0.167 0.210 0.196 0.000 0.023 0.000 3/14112 560.0 0.164 0.207 0.193 0.000 0.022 0.000 3/14112 570.0 0.161 0.203 0.189 0.000 0.022 0.000 3/14112 580.0 0.158 0.200 0.186 0.000 0.022 0.000 3/14112 590.0 0.155 0.196 0.183 0.000 0.021 0.000 3/14112 600.0 0.153 0.193 0.180 0.000 0.021 0.000 3/14112 610.0 0.150 0.190 0.177 0.000 0.021 0.000 3/14112 620.0 0.148 0.187 0.174 0.000 0.020 0.000 3/14112 630.0 0.146 0.184 0.171 0.000 0.020 0.000 3/14112 640.0 0.143 0.181 0.169 0.000 0.020 0.000 3/14112 650.0 0.141 0.178 0.166 0.000 0.019 0.000 3/14112 660.0 0.139 0.176 0.164 0.000 0.019 0.000 3/14112 670.0 0.137 0.173 0.161 0.000 0.019 0.000 3/14112 680.0 0.135 0.170 0.159 0.000 0.019 0.000 3/14112 690.0 0.133 0.168 0.157 0.000 0.018 0.000 3/14112 700.0 0.131 0.166 0.154 0.000 0.018 0.000 3/14112 710.0 0.129 0.163 0.152 0.000 0.018 0.000 3/14112 720.0 0.128 0.161 0.150 0.000 0.018 0.000 3/14112 730.0 0.126 0.159 0.148 0.000 0.017 0.000 3/14112 740.0 0.124 0.157 0.146 0.000 0.017 0.000 3/14112 750.0 0.122 0.155 0.144 0.000 0.017 0.000 3/14112 760.0 0.121 0.153 0.142 0.000 0.017 0.000 3/14112 770.0 0.119 0.151 0.140 0.000 0.016 0.000 3/14112 780.0 0.118 0.149 0.139 0.000 0.016 0.000 3/14112 790.0 0.116 0.147 0.137 0.000 0.016 0.000 3/14112 800.0 0.115 0.145 0.135 0.000 0.016 0.000 3/14112 810.0 0.113 0.143 0.134 0.000 0.016 0.000 3/14112 820.0 0.112 0.142 0.132 0.000 0.015 0.000 3/14112 830.0 0.111 0.140 0.130 0.000 0.015 0.000 3/14112 840.0 0.109 0.138 0.129 0.000 0.015 0.000 3/14112 850.0 0.108 0.137 0.127 0.000 0.015 0.000 3/14112 860.0 0.107 0.135 0.126 0.000 0.015 0.000 3/14112 870.0 0.106 0.133 0.124 0.000 0.015 0.000 3/14112 880.0 0.104 0.132 0.123 0.000 0.014 0.000 3/14112 890.0 0.103 0.130 0.122 0.000 0.014 0.000 3/14112 900.0 0.102 0.129 0.120 0.000 0.014 0.000 3/14112 910.0 0.101 0.128 0.119 0.000 0.014 0.000 3/14112 920.0 0.100 0.126 0.118 0.000 0.014 0.000 3/14112 930.0 0.099 0.125 0.116 0.000 0.014 0.000 3/14112 940.0 0.098 0.124 0.115 0.000 0.013 0.000 3/14112 950.0 0.097 0.122 0.114 0.000 0.013 0.000 3/14112 960.0 0.096 0.121 0.113 0.000 0.013 0.000 3/14112 970.0 0.095 0.120 0.112 0.000 0.013 0.000 3/14112 980.0 0.094 0.118 0.110 0.000 0.013 0.000 3/14112 990.0 0.093 0.117 0.109 0.000 0.013 0.000 3/14112 1000.0 0.092 0.116 0.108 0.000 0.013 0.000 3/14112 Thermal conductivity related properties were written into "kappa-m674.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:15:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|