----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:59:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 9.146082611534332 0.000000000000000 0.000000000000000 b 0.000000000000000 8.196590179999998 0.000000000000000 c -9.051417524394562 0.000000000000000 14.666208666453251 Atomic positions (fractional): *1 Na 0.42963760131935 0.00462532034530 0.25805711213972 22.990 2 Na 0.57036239868065 0.50462532034530 0.24194288786028 22.990 3 Na 0.42963760131935 0.49537467965470 0.75805711213972 22.990 4 Na 0.57036239868065 0.99537467965470 0.74194288786028 22.990 *5 Na 0.82817050417005 0.87051062235610 0.25801894909808 22.990 6 Na 0.17182949582995 0.37051062235610 0.24198105090192 22.990 7 Na 0.17182949582995 0.12948937764390 0.74198105090192 22.990 8 Na 0.82817050417005 0.62948937764390 0.75801894909808 22.990 *9 Na 0.15989147191988 0.83779208133420 0.58245705194854 22.990 *10 Na 0.23057055185284 0.04480039006259 0.40805442007900 22.990 11 Na 0.84010852808012 0.16220791866580 0.41754294805146 22.990 12 Na 0.15989147191988 0.66220791866580 0.08245705194854 22.990 13 Na 0.23057055185284 0.45519960993741 0.90805442007900 22.990 14 Na 0.76942944814716 0.95519960993741 0.59194557992100 22.990 15 Na 0.76942944814716 0.54480039006259 0.09194557992100 22.990 16 Na 0.84010852808012 0.33779208133420 0.91754294805146 22.990 *17 K 0.08857319602338 0.97661083293479 0.91282740775236 39.098 18 K 0.91142680397662 0.02338916706521 0.08717259224764 39.098 19 K 0.91142680397662 0.47661083293479 0.58717259224764 39.098 20 K 0.08857319602338 0.52338916706521 0.41282740775236 39.098 *21 Sn 0.52169886698014 0.15175796905835 0.08987509724124 118.710 22 Sn 0.52169886698014 0.34824203094165 0.58987509724124 118.710 23 Sn 0.47830113301986 0.84824203094165 0.91012490275876 118.710 24 Sn 0.47830113301986 0.65175796905835 0.41012490275876 118.710 *25 Sb 0.48271988819203 0.79672327286000 0.07668100600652 121.760 *26 Sb 0.23358454995840 0.21177683325182 0.58532158971736 121.760 *27 Sb 0.16338892504631 0.75846538348719 0.26026885705563 121.760 28 Sb 0.76641545004160 0.78822316674818 0.41467841028264 121.760 29 Sb 0.76641545004160 0.71177683325182 0.91467841028264 121.760 30 Sb 0.51728011180797 0.29672327286000 0.42331899399348 121.760 31 Sb 0.51728011180797 0.20327672714000 0.92331899399347 121.760 32 Sb 0.48271988819203 0.70327672714000 0.57668100600653 121.760 33 Sb 0.83661107495369 0.25846538348719 0.23973114294437 121.760 34 Sb 0.83661107495369 0.24153461651281 0.73973114294437 121.760 35 Sb 0.16338892504631 0.74153461651281 0.76026885705563 121.760 36 Sb 0.23358454995840 0.28822316674818 0.08532158971736 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.146082611534332 0.000000000000000 0.000000000000000 b 0.000000000000000 8.196590179999998 0.000000000000000 c -9.051417524394562 0.000000000000000 14.666208666453251 Atomic positions (fractional): *1 Na 0.42963760131935 0.00462532034530 0.25805711213972 22.990 > 1 2 Na 0.57036239868065 0.50462532034530 0.24194288786028 22.990 > 2 3 Na 0.42963760131935 0.49537467965470 0.75805711213972 22.990 > 3 4 Na 0.57036239868065 0.99537467965470 0.74194288786028 22.990 > 4 *5 Na 0.82817050417005 0.87051062235610 0.25801894909808 22.990 > 5 6 Na 0.17182949582995 0.37051062235610 0.24198105090192 22.990 > 6 7 Na 0.17182949582995 0.12948937764390 0.74198105090192 22.990 > 7 8 Na 0.82817050417005 0.62948937764390 0.75801894909808 22.990 > 8 *9 Na 0.15989147191988 0.83779208133420 0.58245705194854 22.990 > 9 *10 Na 0.23057055185284 0.04480039006259 0.40805442007900 22.990 > 10 11 Na 0.84010852808012 0.16220791866580 0.41754294805146 22.990 > 11 12 Na 0.15989147191988 0.66220791866580 0.08245705194854 22.990 > 12 13 Na 0.23057055185284 0.45519960993741 0.90805442007900 22.990 > 13 14 Na 0.76942944814716 0.95519960993741 0.59194557992100 22.990 > 14 15 Na 0.76942944814716 0.54480039006259 0.09194557992100 22.990 > 15 16 Na 0.84010852808012 0.33779208133420 0.91754294805146 22.990 > 16 *17 K 0.08857319602338 0.97661083293479 0.91282740775236 39.098 > 17 18 K 0.91142680397662 0.02338916706521 0.08717259224764 39.098 > 18 19 K 0.91142680397662 0.47661083293479 0.58717259224764 39.098 > 19 20 K 0.08857319602338 0.52338916706521 0.41282740775236 39.098 > 20 *21 Sn 0.52169886698014 0.15175796905835 0.08987509724124 118.710 > 21 22 Sn 0.52169886698014 0.34824203094165 0.58987509724124 118.710 > 22 23 Sn 0.47830113301986 0.84824203094165 0.91012490275876 118.710 > 23 24 Sn 0.47830113301986 0.65175796905835 0.41012490275876 118.710 > 24 *25 Sb 0.48271988819203 0.79672327286000 0.07668100600652 121.760 > 25 *26 Sb 0.23358454995840 0.21177683325182 0.58532158971736 121.760 > 26 *27 Sb 0.16338892504631 0.75846538348719 0.26026885705563 121.760 > 27 28 Sb 0.76641545004160 0.78822316674818 0.41467841028264 121.760 > 28 29 Sb 0.76641545004160 0.71177683325182 0.91467841028264 121.760 > 29 30 Sb 0.51728011180797 0.29672327286000 0.42331899399348 121.760 > 30 31 Sb 0.51728011180797 0.20327672714000 0.92331899399347 121.760 > 31 32 Sb 0.48271988819203 0.70327672714000 0.57668100600653 121.760 > 32 33 Sb 0.83661107495369 0.25846538348719 0.23973114294437 121.760 > 33 34 Sb 0.83661107495369 0.24153461651281 0.73973114294437 121.760 > 34 35 Sb 0.16338892504631 0.74153461651281 0.76026885705563 121.760 > 35 36 Sb 0.23358454995840 0.28822316674818 0.08532158971736 121.760 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.292165223068665 0.000000000000000 0.000000000000000 b 0.000000000000000 16.393180359999995 0.000000000000000 c -9.051417524394562 0.000000000000000 14.666208666453251 Atomic positions (fractional): *1 Na 0.21481880065968 0.00231266017265 0.25805711213972 22.990 > 1 2 Na 0.71481880065968 0.00231266017265 0.25805711213972 22.990 > 1 3 Na 0.21481880065968 0.50231266017265 0.25805711213972 22.990 > 1 4 Na 0.71481880065968 0.50231266017265 0.25805711213972 22.990 > 1 5 Na 0.28518119934032 0.25231266017265 0.24194288786028 22.990 > 2 6 Na 0.78518119934032 0.25231266017265 0.24194288786028 22.990 > 2 7 Na 0.28518119934032 0.75231266017265 0.24194288786028 22.990 > 2 8 Na 0.78518119934032 0.75231266017265 0.24194288786028 22.990 > 2 9 Na 0.21481880065968 0.24768733982735 0.75805711213972 22.990 > 3 10 Na 0.71481880065968 0.24768733982735 0.75805711213972 22.990 > 3 11 Na 0.21481880065968 0.74768733982735 0.75805711213972 22.990 > 3 12 Na 0.71481880065968 0.74768733982735 0.75805711213972 22.990 > 3 13 Na 0.28518119934032 0.49768733982735 0.74194288786028 22.990 > 4 14 Na 0.78518119934032 0.49768733982735 0.74194288786028 22.990 > 4 15 Na 0.28518119934032 0.99768733982735 0.74194288786028 22.990 > 4 16 Na 0.78518119934032 0.99768733982735 0.74194288786028 22.990 > 4 *17 Na 0.41408525208503 0.43525531117805 0.25801894909808 22.990 > 5 18 Na 0.91408525208503 0.43525531117805 0.25801894909808 22.990 > 5 19 Na 0.41408525208503 0.93525531117805 0.25801894909808 22.990 > 5 20 Na 0.91408525208503 0.93525531117805 0.25801894909808 22.990 > 5 21 Na 0.08591474791497 0.18525531117805 0.24198105090192 22.990 > 6 22 Na 0.58591474791497 0.18525531117805 0.24198105090192 22.990 > 6 23 Na 0.08591474791497 0.68525531117805 0.24198105090192 22.990 > 6 24 Na 0.58591474791497 0.68525531117805 0.24198105090192 22.990 > 6 25 Na 0.08591474791497 0.06474468882195 0.74198105090192 22.990 > 7 26 Na 0.58591474791497 0.06474468882195 0.74198105090192 22.990 > 7 27 Na 0.08591474791497 0.56474468882195 0.74198105090192 22.990 > 7 28 Na 0.58591474791497 0.56474468882195 0.74198105090192 22.990 > 7 29 Na 0.41408525208503 0.31474468882195 0.75801894909808 22.990 > 8 30 Na 0.91408525208503 0.31474468882195 0.75801894909808 22.990 > 8 31 Na 0.41408525208503 0.81474468882195 0.75801894909808 22.990 > 8 32 Na 0.91408525208503 0.81474468882195 0.75801894909808 22.990 > 8 *33 Na 0.07994573595994 0.41889604066710 0.58245705194854 22.990 > 9 34 Na 0.57994573595994 0.41889604066710 0.58245705194854 22.990 > 9 35 Na 0.07994573595994 0.91889604066710 0.58245705194854 22.990 > 9 36 Na 0.57994573595994 0.91889604066710 0.58245705194854 22.990 > 9 *37 Na 0.11528527592642 0.02240019503129 0.40805442007900 22.990 > 10 38 Na 0.61528527592642 0.02240019503129 0.40805442007900 22.990 > 10 39 Na 0.11528527592642 0.52240019503129 0.40805442007900 22.990 > 10 40 Na 0.61528527592642 0.52240019503129 0.40805442007900 22.990 > 10 41 Na 0.42005426404006 0.08110395933290 0.41754294805146 22.990 > 11 42 Na 0.92005426404006 0.08110395933290 0.41754294805146 22.990 > 11 43 Na 0.42005426404006 0.58110395933290 0.41754294805146 22.990 > 11 44 Na 0.92005426404006 0.58110395933290 0.41754294805146 22.990 > 11 45 Na 0.07994573595994 0.33110395933290 0.08245705194854 22.990 > 12 46 Na 0.57994573595994 0.33110395933290 0.08245705194854 22.990 > 12 47 Na 0.07994573595994 0.83110395933290 0.08245705194854 22.990 > 12 48 Na 0.57994573595994 0.83110395933290 0.08245705194854 22.990 > 12 49 Na 0.11528527592642 0.22759980496871 0.90805442007900 22.990 > 13 50 Na 0.61528527592642 0.22759980496871 0.90805442007900 22.990 > 13 51 Na 0.11528527592642 0.72759980496871 0.90805442007900 22.990 > 13 52 Na 0.61528527592642 0.72759980496871 0.90805442007900 22.990 > 13 53 Na 0.38471472407358 0.47759980496871 0.59194557992100 22.990 > 14 54 Na 0.88471472407358 0.47759980496871 0.59194557992100 22.990 > 14 55 Na 0.38471472407358 0.97759980496871 0.59194557992100 22.990 > 14 56 Na 0.88471472407358 0.97759980496871 0.59194557992100 22.990 > 14 57 Na 0.38471472407358 0.27240019503129 0.09194557992100 22.990 > 15 58 Na 0.88471472407358 0.27240019503129 0.09194557992100 22.990 > 15 59 Na 0.38471472407358 0.77240019503129 0.09194557992100 22.990 > 15 60 Na 0.88471472407358 0.77240019503129 0.09194557992100 22.990 > 15 61 Na 0.42005426404006 0.16889604066710 0.91754294805146 22.990 > 16 62 Na 0.92005426404006 0.16889604066710 0.91754294805146 22.990 > 16 63 Na 0.42005426404006 0.66889604066710 0.91754294805146 22.990 > 16 64 Na 0.92005426404006 0.66889604066710 0.91754294805146 22.990 > 16 *65 K 0.04428659801169 0.48830541646739 0.91282740775236 39.098 > 17 66 K 0.54428659801169 0.48830541646739 0.91282740775236 39.098 > 17 67 K 0.04428659801169 0.98830541646739 0.91282740775236 39.098 > 17 68 K 0.54428659801169 0.98830541646739 0.91282740775236 39.098 > 17 69 K 0.45571340198831 0.01169458353261 0.08717259224764 39.098 > 18 70 K 0.95571340198831 0.01169458353261 0.08717259224764 39.098 > 18 71 K 0.45571340198831 0.51169458353261 0.08717259224764 39.098 > 18 72 K 0.95571340198831 0.51169458353261 0.08717259224764 39.098 > 18 73 K 0.45571340198831 0.23830541646739 0.58717259224764 39.098 > 19 74 K 0.95571340198831 0.23830541646739 0.58717259224764 39.098 > 19 75 K 0.45571340198831 0.73830541646739 0.58717259224764 39.098 > 19 76 K 0.95571340198831 0.73830541646739 0.58717259224764 39.098 > 19 77 K 0.04428659801169 0.26169458353261 0.41282740775236 39.098 > 20 78 K 0.54428659801169 0.26169458353261 0.41282740775236 39.098 > 20 79 K 0.04428659801169 0.76169458353261 0.41282740775236 39.098 > 20 80 K 0.54428659801169 0.76169458353261 0.41282740775236 39.098 > 20 *81 Sn 0.26084943349007 0.07587898452918 0.08987509724124 118.710 > 21 82 Sn 0.76084943349007 0.07587898452918 0.08987509724124 118.710 > 21 83 Sn 0.26084943349007 0.57587898452918 0.08987509724124 118.710 > 21 84 Sn 0.76084943349007 0.57587898452918 0.08987509724124 118.710 > 21 85 Sn 0.26084943349007 0.17412101547082 0.58987509724124 118.710 > 22 86 Sn 0.76084943349007 0.17412101547082 0.58987509724124 118.710 > 22 87 Sn 0.26084943349007 0.67412101547082 0.58987509724124 118.710 > 22 88 Sn 0.76084943349007 0.67412101547082 0.58987509724124 118.710 > 22 89 Sn 0.23915056650993 0.42412101547082 0.91012490275876 118.710 > 23 90 Sn 0.73915056650993 0.42412101547082 0.91012490275876 118.710 > 23 91 Sn 0.23915056650993 0.92412101547082 0.91012490275876 118.710 > 23 92 Sn 0.73915056650993 0.92412101547082 0.91012490275876 118.710 > 23 93 Sn 0.23915056650993 0.32587898452918 0.41012490275876 118.710 > 24 94 Sn 0.73915056650993 0.32587898452918 0.41012490275876 118.710 > 24 95 Sn 0.23915056650993 0.82587898452918 0.41012490275876 118.710 > 24 96 Sn 0.73915056650993 0.82587898452918 0.41012490275876 118.710 > 24 *97 Sb 0.24135994409601 0.39836163643000 0.07668100600652 121.760 > 25 98 Sb 0.74135994409601 0.39836163643000 0.07668100600652 121.760 > 25 99 Sb 0.24135994409601 0.89836163643000 0.07668100600652 121.760 > 25 100 Sb 0.74135994409601 0.89836163643000 0.07668100600652 121.760 > 25 *101 Sb 0.11679227497920 0.10588841662591 0.58532158971736 121.760 > 26 102 Sb 0.61679227497920 0.10588841662591 0.58532158971736 121.760 > 26 103 Sb 0.11679227497920 0.60588841662591 0.58532158971736 121.760 > 26 104 Sb 0.61679227497920 0.60588841662591 0.58532158971736 121.760 > 26 *105 Sb 0.08169446252316 0.37923269174359 0.26026885705563 121.760 > 27 106 Sb 0.58169446252316 0.37923269174359 0.26026885705563 121.760 > 27 107 Sb 0.08169446252316 0.87923269174359 0.26026885705563 121.760 > 27 108 Sb 0.58169446252316 0.87923269174359 0.26026885705563 121.760 > 27 109 Sb 0.38320772502080 0.39411158337409 0.41467841028264 121.760 > 28 110 Sb 0.88320772502080 0.39411158337409 0.41467841028264 121.760 > 28 111 Sb 0.38320772502080 0.89411158337409 0.41467841028264 121.760 > 28 112 Sb 0.88320772502080 0.89411158337409 0.41467841028264 121.760 > 28 113 Sb 0.38320772502080 0.35588841662591 0.91467841028264 121.760 > 29 114 Sb 0.88320772502080 0.35588841662591 0.91467841028264 121.760 > 29 115 Sb 0.38320772502080 0.85588841662591 0.91467841028264 121.760 > 29 116 Sb 0.88320772502080 0.85588841662591 0.91467841028264 121.760 > 29 117 Sb 0.25864005590399 0.14836163643000 0.42331899399348 121.760 > 30 118 Sb 0.75864005590399 0.14836163643000 0.42331899399348 121.760 > 30 119 Sb 0.25864005590399 0.64836163643000 0.42331899399348 121.760 > 30 120 Sb 0.75864005590399 0.64836163643000 0.42331899399348 121.760 > 30 121 Sb 0.25864005590399 0.10163836357000 0.92331899399347 121.760 > 31 122 Sb 0.75864005590399 0.10163836357000 0.92331899399347 121.760 > 31 123 Sb 0.25864005590399 0.60163836357000 0.92331899399347 121.760 > 31 124 Sb 0.75864005590399 0.60163836357000 0.92331899399347 121.760 > 31 125 Sb 0.24135994409601 0.35163836357000 0.57668100600653 121.760 > 32 126 Sb 0.74135994409601 0.35163836357000 0.57668100600653 121.760 > 32 127 Sb 0.24135994409601 0.85163836357000 0.57668100600653 121.760 > 32 128 Sb 0.74135994409601 0.85163836357000 0.57668100600653 121.760 > 32 129 Sb 0.41830553747684 0.12923269174359 0.23973114294437 121.760 > 33 130 Sb 0.91830553747684 0.12923269174359 0.23973114294437 121.760 > 33 131 Sb 0.41830553747684 0.62923269174359 0.23973114294437 121.760 > 33 132 Sb 0.91830553747684 0.62923269174359 0.23973114294437 121.760 > 33 133 Sb 0.41830553747684 0.12076730825641 0.73973114294437 121.760 > 34 134 Sb 0.91830553747684 0.12076730825641 0.73973114294437 121.760 > 34 135 Sb 0.41830553747684 0.62076730825641 0.73973114294437 121.760 > 34 136 Sb 0.91830553747684 0.62076730825641 0.73973114294437 121.760 > 34 137 Sb 0.08169446252316 0.37076730825641 0.76026885705563 121.760 > 35 138 Sb 0.58169446252316 0.37076730825641 0.76026885705563 121.760 > 35 139 Sb 0.08169446252316 0.87076730825641 0.76026885705563 121.760 > 35 140 Sb 0.58169446252316 0.87076730825641 0.76026885705563 121.760 > 35 141 Sb 0.11679227497920 0.14411158337409 0.08532158971736 121.760 > 36 142 Sb 0.61679227497920 0.14411158337409 0.08532158971736 121.760 > 36 143 Sb 0.11679227497920 0.64411158337409 0.08532158971736 121.760 > 36 144 Sb 0.61679227497920 0.64411158337409 0.08532158971736 121.760 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.8671869 0.0000000 -1.9771898 0.0000000 25.3998312 0.0000000 -1.9772026 0.0000000 23.0113554 -------------------------- Born effective charges -------------------------- 1 Na 1.0250010 -0.0326638 -0.5013109 0.0767487 1.3695876 -0.0001733 -0.3796240 -0.0417612 1.5293802 2 Na 1.0250010 0.0326638 -0.5013109 -0.0767487 1.3695876 0.0001733 -0.3796240 0.0417612 1.5293802 3 Na 1.0250010 0.0326638 -0.5013109 -0.0767487 1.3695876 0.0001733 -0.3796240 0.0417612 1.5293802 4 Na 1.0250010 -0.0326638 -0.5013109 0.0767487 1.3695876 -0.0001733 -0.3796240 -0.0417612 1.5293802 5 Na 1.3303115 -0.1781694 -0.3844462 -0.2513954 0.7462006 -0.2589826 0.2360461 -0.2267158 1.0367735 6 Na 1.3303115 0.1781694 -0.3844462 0.2513954 0.7462006 0.2589826 0.2360461 0.2267158 1.0367735 7 Na 1.3303115 -0.1781694 -0.3844462 -0.2513954 0.7462006 -0.2589826 0.2360461 -0.2267158 1.0367735 8 Na 1.3303115 0.1781694 -0.3844462 0.2513954 0.7462006 0.2589826 0.2360461 0.2267158 1.0367735 9 Na 1.3235385 0.2234559 0.3427266 -0.2444401 0.9040427 0.1500279 -0.1749588 0.0267977 1.0904711 10 Na 1.0517796 -0.3975859 0.2156541 0.0687833 1.5862745 0.0154702 0.1983724 0.0696468 1.3397220 11 Na 1.3235385 0.2234559 0.3427266 -0.2444401 0.9040427 0.1500279 -0.1749588 0.0267977 1.0904711 12 Na 1.3235385 -0.2234559 0.3427266 0.2444401 0.9040427 -0.1500279 -0.1749588 -0.0267977 1.0904711 13 Na 1.0517796 0.3975859 0.2156541 -0.0687833 1.5862745 -0.0154702 0.1983724 -0.0696468 1.3397220 14 Na 1.0517796 -0.3975859 0.2156541 0.0687833 1.5862745 0.0154702 0.1983724 0.0696468 1.3397220 15 Na 1.0517796 0.3975859 0.2156541 -0.0687833 1.5862745 -0.0154702 0.1983724 -0.0696468 1.3397220 16 Na 1.3235385 -0.2234559 0.3427266 0.2444401 0.9040427 -0.1500279 -0.1749588 -0.0267977 1.0904711 17 K 1.3670368 -0.1258545 0.3087197 0.0129099 0.7071343 -0.0350564 0.1598483 -0.0434814 1.0686340 18 K 1.3670368 -0.1258545 0.3087197 0.0129099 0.7071343 -0.0350564 0.1598483 -0.0434814 1.0686340 19 K 1.3670368 0.1258545 0.3087197 -0.0129099 0.7071343 0.0350564 0.1598483 0.0434814 1.0686340 20 K 1.3670368 0.1258545 0.3087197 -0.0129099 0.7071343 0.0350564 0.1598483 0.0434814 1.0686340 21 Sn 2.1880972 -0.7712020 0.1776833 -1.2873575 1.5816039 0.8122692 0.0405150 1.4296067 1.7520089 22 Sn 2.1880972 0.7712020 0.1776833 1.2873575 1.5816039 -0.8122692 0.0405150 -1.4296067 1.7520089 23 Sn 2.1880972 -0.7712020 0.1776833 -1.2873575 1.5816039 0.8122692 0.0405150 1.4296067 1.7520089 24 Sn 2.1880972 0.7712020 0.1776833 1.2873575 1.5816039 -0.8122692 0.0405150 -1.4296067 1.7520089 25 Sb -2.0170887 0.4184503 0.2821809 0.3529252 -2.5240657 -0.3490590 0.5540235 -0.7146127 -2.4023515 26 Sb -3.4491657 -0.6827251 -0.0101686 -0.9619587 -2.0567380 -0.1644237 0.0082492 -0.0950939 -2.3754174 27 Sb -2.8195101 0.1466040 -0.4310389 -0.1304761 -2.3140400 0.0651097 -0.6424717 0.3705297 -3.0392207 28 Sb -3.4491657 -0.6827251 -0.0101686 -0.9619587 -2.0567380 -0.1644237 0.0082492 -0.0950939 -2.3754174 29 Sb -3.4491657 0.6827251 -0.0101686 0.9619587 -2.0567380 0.1644237 0.0082492 0.0950939 -2.3754174 30 Sb -2.0170887 -0.4184503 0.2821809 -0.3529252 -2.5240657 0.3490590 0.5540235 0.7146127 -2.4023515 31 Sb -2.0170887 0.4184503 0.2821809 0.3529252 -2.5240657 -0.3490590 0.5540235 -0.7146127 -2.4023515 32 Sb -2.0170887 -0.4184503 0.2821809 -0.3529252 -2.5240657 0.3490590 0.5540235 0.7146127 -2.4023515 33 Sb -2.8195101 -0.1466040 -0.4310389 0.1304761 -2.3140400 -0.0651097 -0.6424717 -0.3705297 -3.0392207 34 Sb -2.8195101 0.1466040 -0.4310389 -0.1304761 -2.3140400 0.0651097 -0.6424717 0.3705297 -3.0392207 35 Sb -2.8195101 -0.1466040 -0.4310389 0.1304761 -2.3140400 -0.0651097 -0.6424717 -0.3705297 -3.0392207 36 Sb -3.4491657 0.6827251 -0.0101686 0.9619587 -2.0567380 0.1644237 0.0082492 0.0950939 -2.3754174 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 283 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 283 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 283), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 234), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 283), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 234), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 1.992 Solver_block: 200 / 1120 - Time: 1.782 Solver_block: 300 / 1120 - Time: 1.788 Solver_block: 400 / 1120 - Time: 1.791 Solver_block: 500 / 1120 - Time: 1.792 Solver_block: 600 / 1120 - Time: 1.790 Solver_block: 700 / 1120 - Time: 1.790 Solver_block: 800 / 1120 - Time: 1.789 Solver_block: 900 / 1120 - Time: 1.790 Solver_block: 1000 / 1120 - Time: 1.792 Solver_block: 1100 / 1120 - Time: 1.788 Solver_block: 1120 / 1120 - Time: 0.533 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 20.925 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 283 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 283 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 283), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 234), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 283), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 234), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-07 22:01:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:01:12]------------------------- 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 9.146082611534332 0.000000000000000 0.000000000000000 b 0.000000000000000 8.196590179999998 0.000000000000000 c -9.051417524394562 0.000000000000000 14.666208666453251 Atomic positions (fractional): 1 Na 0.42963760131935 0.00462532034530 0.25805711213972 22.990 2 Na 0.57036239868065 0.50462532034530 0.24194288786028 22.990 3 Na 0.42963760131935 0.49537467965470 0.75805711213972 22.990 4 Na 0.57036239868065 0.99537467965470 0.74194288786028 22.990 5 Na 0.82817050417005 0.87051062235610 0.25801894909808 22.990 6 Na 0.17182949582995 0.37051062235610 0.24198105090192 22.990 7 Na 0.17182949582995 0.12948937764390 0.74198105090192 22.990 8 Na 0.82817050417005 0.62948937764390 0.75801894909808 22.990 9 Na 0.15989147191988 0.83779208133420 0.58245705194854 22.990 10 Na 0.23057055185284 0.04480039006259 0.40805442007900 22.990 11 Na 0.84010852808012 0.16220791866580 0.41754294805146 22.990 12 Na 0.15989147191988 0.66220791866580 0.08245705194854 22.990 13 Na 0.23057055185284 0.45519960993741 0.90805442007900 22.990 14 Na 0.76942944814716 0.95519960993741 0.59194557992100 22.990 15 Na 0.76942944814716 0.54480039006259 0.09194557992100 22.990 16 Na 0.84010852808012 0.33779208133420 0.91754294805146 22.990 17 K 0.08857319602338 0.97661083293479 0.91282740775236 39.098 18 K 0.91142680397662 0.02338916706521 0.08717259224764 39.098 19 K 0.91142680397662 0.47661083293479 0.58717259224764 39.098 20 K 0.08857319602338 0.52338916706521 0.41282740775236 39.098 21 Sn 0.52169886698014 0.15175796905835 0.08987509724124 118.710 22 Sn 0.52169886698014 0.34824203094165 0.58987509724124 118.710 23 Sn 0.47830113301986 0.84824203094165 0.91012490275876 118.710 24 Sn 0.47830113301986 0.65175796905835 0.41012490275876 118.710 25 Sb 0.48271988819203 0.79672327286000 0.07668100600652 121.760 26 Sb 0.23358454995840 0.21177683325182 0.58532158971736 121.760 27 Sb 0.16338892504631 0.75846538348719 0.26026885705563 121.760 28 Sb 0.76641545004160 0.78822316674818 0.41467841028264 121.760 29 Sb 0.76641545004160 0.71177683325182 0.91467841028264 121.760 30 Sb 0.51728011180797 0.29672327286000 0.42331899399348 121.760 31 Sb 0.51728011180797 0.20327672714000 0.92331899399347 121.760 32 Sb 0.48271988819203 0.70327672714000 0.57668100600653 121.760 33 Sb 0.83661107495369 0.25846538348719 0.23973114294437 121.760 34 Sb 0.83661107495369 0.24153461651281 0.73973114294437 121.760 35 Sb 0.16338892504631 0.74153461651281 0.76026885705563 121.760 36 Sb 0.23358454995840 0.28822316674818 0.08532158971736 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.292165223068665 0.000000000000000 0.000000000000000 b 0.000000000000000 16.393180359999995 0.000000000000000 c -9.051417524394562 0.000000000000000 14.666208666453251 Atomic positions (fractional): 1 Na 0.21481880065968 0.00231266017265 0.25805711213972 22.990 > 1 2 Na 0.71481880065968 0.00231266017265 0.25805711213972 22.990 > 1 3 Na 0.21481880065968 0.50231266017265 0.25805711213972 22.990 > 1 4 Na 0.71481880065968 0.50231266017265 0.25805711213972 22.990 > 1 5 Na 0.28518119934032 0.25231266017265 0.24194288786028 22.990 > 5 6 Na 0.78518119934032 0.25231266017265 0.24194288786028 22.990 > 5 7 Na 0.28518119934032 0.75231266017265 0.24194288786028 22.990 > 5 8 Na 0.78518119934032 0.75231266017265 0.24194288786028 22.990 > 5 9 Na 0.21481880065968 0.24768733982735 0.75805711213972 22.990 > 9 10 Na 0.71481880065968 0.24768733982735 0.75805711213972 22.990 > 9 11 Na 0.21481880065968 0.74768733982735 0.75805711213972 22.990 > 9 12 Na 0.71481880065968 0.74768733982735 0.75805711213972 22.990 > 9 13 Na 0.28518119934032 0.49768733982735 0.74194288786028 22.990 > 13 14 Na 0.78518119934032 0.49768733982735 0.74194288786028 22.990 > 13 15 Na 0.28518119934032 0.99768733982735 0.74194288786028 22.990 > 13 16 Na 0.78518119934032 0.99768733982735 0.74194288786028 22.990 > 13 17 Na 0.41408525208503 0.43525531117805 0.25801894909808 22.990 > 17 18 Na 0.91408525208503 0.43525531117805 0.25801894909808 22.990 > 17 19 Na 0.41408525208503 0.93525531117805 0.25801894909808 22.990 > 17 20 Na 0.91408525208503 0.93525531117805 0.25801894909808 22.990 > 17 21 Na 0.08591474791497 0.18525531117805 0.24198105090192 22.990 > 21 22 Na 0.58591474791497 0.18525531117805 0.24198105090192 22.990 > 21 23 Na 0.08591474791497 0.68525531117805 0.24198105090192 22.990 > 21 24 Na 0.58591474791497 0.68525531117805 0.24198105090192 22.990 > 21 25 Na 0.08591474791497 0.06474468882195 0.74198105090192 22.990 > 25 26 Na 0.58591474791497 0.06474468882195 0.74198105090192 22.990 > 25 27 Na 0.08591474791497 0.56474468882195 0.74198105090192 22.990 > 25 28 Na 0.58591474791497 0.56474468882195 0.74198105090192 22.990 > 25 29 Na 0.41408525208503 0.31474468882195 0.75801894909808 22.990 > 29 30 Na 0.91408525208503 0.31474468882195 0.75801894909808 22.990 > 29 31 Na 0.41408525208503 0.81474468882195 0.75801894909808 22.990 > 29 32 Na 0.91408525208503 0.81474468882195 0.75801894909808 22.990 > 29 33 Na 0.07994573595994 0.41889604066710 0.58245705194854 22.990 > 33 34 Na 0.57994573595994 0.41889604066710 0.58245705194854 22.990 > 33 35 Na 0.07994573595994 0.91889604066710 0.58245705194854 22.990 > 33 36 Na 0.57994573595994 0.91889604066710 0.58245705194854 22.990 > 33 37 Na 0.11528527592642 0.02240019503129 0.40805442007900 22.990 > 37 38 Na 0.61528527592642 0.02240019503129 0.40805442007900 22.990 > 37 39 Na 0.11528527592642 0.52240019503129 0.40805442007900 22.990 > 37 40 Na 0.61528527592642 0.52240019503129 0.40805442007900 22.990 > 37 41 Na 0.42005426404006 0.08110395933290 0.41754294805146 22.990 > 41 42 Na 0.92005426404006 0.08110395933290 0.41754294805146 22.990 > 41 43 Na 0.42005426404006 0.58110395933290 0.41754294805146 22.990 > 41 44 Na 0.92005426404006 0.58110395933290 0.41754294805146 22.990 > 41 45 Na 0.07994573595994 0.33110395933290 0.08245705194854 22.990 > 45 46 Na 0.57994573595994 0.33110395933290 0.08245705194854 22.990 > 45 47 Na 0.07994573595994 0.83110395933290 0.08245705194854 22.990 > 45 48 Na 0.57994573595994 0.83110395933290 0.08245705194854 22.990 > 45 49 Na 0.11528527592642 0.22759980496871 0.90805442007900 22.990 > 49 50 Na 0.61528527592642 0.22759980496871 0.90805442007900 22.990 > 49 51 Na 0.11528527592642 0.72759980496871 0.90805442007900 22.990 > 49 52 Na 0.61528527592642 0.72759980496871 0.90805442007900 22.990 > 49 53 Na 0.38471472407358 0.47759980496871 0.59194557992100 22.990 > 53 54 Na 0.88471472407358 0.47759980496871 0.59194557992100 22.990 > 53 55 Na 0.38471472407358 0.97759980496871 0.59194557992100 22.990 > 53 56 Na 0.88471472407358 0.97759980496871 0.59194557992100 22.990 > 53 57 Na 0.38471472407358 0.27240019503129 0.09194557992100 22.990 > 57 58 Na 0.88471472407358 0.27240019503129 0.09194557992100 22.990 > 57 59 Na 0.38471472407358 0.77240019503129 0.09194557992100 22.990 > 57 60 Na 0.88471472407358 0.77240019503129 0.09194557992100 22.990 > 57 61 Na 0.42005426404006 0.16889604066710 0.91754294805146 22.990 > 61 62 Na 0.92005426404006 0.16889604066710 0.91754294805146 22.990 > 61 63 Na 0.42005426404006 0.66889604066710 0.91754294805146 22.990 > 61 64 Na 0.92005426404006 0.66889604066710 0.91754294805146 22.990 > 61 65 K 0.04428659801169 0.48830541646739 0.91282740775236 39.098 > 65 66 K 0.54428659801169 0.48830541646739 0.91282740775236 39.098 > 65 67 K 0.04428659801169 0.98830541646739 0.91282740775236 39.098 > 65 68 K 0.54428659801169 0.98830541646739 0.91282740775236 39.098 > 65 69 K 0.45571340198831 0.01169458353261 0.08717259224764 39.098 > 69 70 K 0.95571340198831 0.01169458353261 0.08717259224764 39.098 > 69 71 K 0.45571340198831 0.51169458353261 0.08717259224764 39.098 > 69 72 K 0.95571340198831 0.51169458353261 0.08717259224764 39.098 > 69 73 K 0.45571340198831 0.23830541646739 0.58717259224764 39.098 > 73 74 K 0.95571340198831 0.23830541646739 0.58717259224764 39.098 > 73 75 K 0.45571340198831 0.73830541646739 0.58717259224764 39.098 > 73 76 K 0.95571340198831 0.73830541646739 0.58717259224764 39.098 > 73 77 K 0.04428659801169 0.26169458353261 0.41282740775236 39.098 > 77 78 K 0.54428659801169 0.26169458353261 0.41282740775236 39.098 > 77 79 K 0.04428659801169 0.76169458353261 0.41282740775236 39.098 > 77 80 K 0.54428659801169 0.76169458353261 0.41282740775236 39.098 > 77 81 Sn 0.26084943349007 0.07587898452918 0.08987509724124 118.710 > 81 82 Sn 0.76084943349007 0.07587898452918 0.08987509724124 118.710 > 81 83 Sn 0.26084943349007 0.57587898452918 0.08987509724124 118.710 > 81 84 Sn 0.76084943349007 0.57587898452918 0.08987509724124 118.710 > 81 85 Sn 0.26084943349007 0.17412101547082 0.58987509724124 118.710 > 85 86 Sn 0.76084943349007 0.17412101547082 0.58987509724124 118.710 > 85 87 Sn 0.26084943349007 0.67412101547082 0.58987509724124 118.710 > 85 88 Sn 0.76084943349007 0.67412101547082 0.58987509724124 118.710 > 85 89 Sn 0.23915056650993 0.42412101547082 0.91012490275876 118.710 > 89 90 Sn 0.73915056650993 0.42412101547082 0.91012490275876 118.710 > 89 91 Sn 0.23915056650993 0.92412101547082 0.91012490275876 118.710 > 89 92 Sn 0.73915056650993 0.92412101547082 0.91012490275876 118.710 > 89 93 Sn 0.23915056650993 0.32587898452918 0.41012490275876 118.710 > 93 94 Sn 0.73915056650993 0.32587898452918 0.41012490275876 118.710 > 93 95 Sn 0.23915056650993 0.82587898452918 0.41012490275876 118.710 > 93 96 Sn 0.73915056650993 0.82587898452918 0.41012490275876 118.710 > 93 97 Sb 0.24135994409601 0.39836163643000 0.07668100600652 121.760 > 97 98 Sb 0.74135994409601 0.39836163643000 0.07668100600652 121.760 > 97 99 Sb 0.24135994409601 0.89836163643000 0.07668100600652 121.760 > 97 100 Sb 0.74135994409601 0.89836163643000 0.07668100600652 121.760 > 97 101 Sb 0.11679227497920 0.10588841662591 0.58532158971736 121.760 > 101 102 Sb 0.61679227497920 0.10588841662591 0.58532158971736 121.760 > 101 103 Sb 0.11679227497920 0.60588841662591 0.58532158971736 121.760 > 101 104 Sb 0.61679227497920 0.60588841662591 0.58532158971736 121.760 > 101 105 Sb 0.08169446252316 0.37923269174359 0.26026885705563 121.760 > 105 106 Sb 0.58169446252316 0.37923269174359 0.26026885705563 121.760 > 105 107 Sb 0.08169446252316 0.87923269174359 0.26026885705563 121.760 > 105 108 Sb 0.58169446252316 0.87923269174359 0.26026885705563 121.760 > 105 109 Sb 0.38320772502080 0.39411158337409 0.41467841028264 121.760 > 109 110 Sb 0.88320772502080 0.39411158337409 0.41467841028264 121.760 > 109 111 Sb 0.38320772502080 0.89411158337409 0.41467841028264 121.760 > 109 112 Sb 0.88320772502080 0.89411158337409 0.41467841028264 121.760 > 109 113 Sb 0.38320772502080 0.35588841662591 0.91467841028264 121.760 > 113 114 Sb 0.88320772502080 0.35588841662591 0.91467841028264 121.760 > 113 115 Sb 0.38320772502080 0.85588841662591 0.91467841028264 121.760 > 113 116 Sb 0.88320772502080 0.85588841662591 0.91467841028264 121.760 > 113 117 Sb 0.25864005590399 0.14836163643000 0.42331899399348 121.760 > 117 118 Sb 0.75864005590399 0.14836163643000 0.42331899399348 121.760 > 117 119 Sb 0.25864005590399 0.64836163643000 0.42331899399348 121.760 > 117 120 Sb 0.75864005590399 0.64836163643000 0.42331899399348 121.760 > 117 121 Sb 0.25864005590399 0.10163836357000 0.92331899399347 121.760 > 121 122 Sb 0.75864005590399 0.10163836357000 0.92331899399347 121.760 > 121 123 Sb 0.25864005590399 0.60163836357000 0.92331899399347 121.760 > 121 124 Sb 0.75864005590399 0.60163836357000 0.92331899399347 121.760 > 121 125 Sb 0.24135994409601 0.35163836357000 0.57668100600653 121.760 > 125 126 Sb 0.74135994409601 0.35163836357000 0.57668100600653 121.760 > 125 127 Sb 0.24135994409601 0.85163836357000 0.57668100600653 121.760 > 125 128 Sb 0.74135994409601 0.85163836357000 0.57668100600653 121.760 > 125 129 Sb 0.41830553747684 0.12923269174359 0.23973114294437 121.760 > 129 130 Sb 0.91830553747684 0.12923269174359 0.23973114294437 121.760 > 129 131 Sb 0.41830553747684 0.62923269174359 0.23973114294437 121.760 > 129 132 Sb 0.91830553747684 0.62923269174359 0.23973114294437 121.760 > 129 133 Sb 0.41830553747684 0.12076730825641 0.73973114294437 121.760 > 133 134 Sb 0.91830553747684 0.12076730825641 0.73973114294437 121.760 > 133 135 Sb 0.41830553747684 0.62076730825641 0.73973114294437 121.760 > 133 136 Sb 0.91830553747684 0.62076730825641 0.73973114294437 121.760 > 133 137 Sb 0.08169446252316 0.37076730825641 0.76026885705563 121.760 > 137 138 Sb 0.58169446252316 0.37076730825641 0.76026885705563 121.760 > 137 139 Sb 0.08169446252316 0.87076730825641 0.76026885705563 121.760 > 137 140 Sb 0.58169446252316 0.87076730825641 0.76026885705563 121.760 > 137 141 Sb 0.11679227497920 0.14411158337409 0.08532158971736 121.760 > 141 142 Sb 0.61679227497920 0.14411158337409 0.08532158971736 121.760 > 141 143 Sb 0.11679227497920 0.64411158337409 0.08532158971736 121.760 > 141 144 Sb 0.61679227497920 0.64411158337409 0.08532158971736 121.760 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.8671869 0.0000000 -1.9771898 0.0000000 25.3998312 0.0000000 -1.9772026 0.0000000 23.0113554 -------------------------- Born effective charges -------------------------- 1 Na 1.0250010 -0.0326638 -0.5013109 0.0767487 1.3695876 -0.0001733 -0.3796240 -0.0417612 1.5293802 2 Na 1.0250010 0.0326638 -0.5013109 -0.0767487 1.3695876 0.0001733 -0.3796240 0.0417612 1.5293802 3 Na 1.0250010 0.0326638 -0.5013109 -0.0767487 1.3695876 0.0001733 -0.3796240 0.0417612 1.5293802 4 Na 1.0250010 -0.0326638 -0.5013109 0.0767487 1.3695876 -0.0001733 -0.3796240 -0.0417612 1.5293802 5 Na 1.3303115 -0.1781694 -0.3844462 -0.2513954 0.7462006 -0.2589826 0.2360461 -0.2267158 1.0367735 6 Na 1.3303115 0.1781694 -0.3844462 0.2513954 0.7462006 0.2589826 0.2360461 0.2267158 1.0367735 7 Na 1.3303115 -0.1781694 -0.3844462 -0.2513954 0.7462006 -0.2589826 0.2360461 -0.2267158 1.0367735 8 Na 1.3303115 0.1781694 -0.3844462 0.2513954 0.7462006 0.2589826 0.2360461 0.2267158 1.0367735 9 Na 1.3235385 0.2234559 0.3427266 -0.2444401 0.9040427 0.1500279 -0.1749588 0.0267977 1.0904711 10 Na 1.0517796 -0.3975859 0.2156541 0.0687833 1.5862745 0.0154702 0.1983724 0.0696468 1.3397220 11 Na 1.3235385 0.2234559 0.3427266 -0.2444401 0.9040427 0.1500279 -0.1749588 0.0267977 1.0904711 12 Na 1.3235385 -0.2234559 0.3427266 0.2444401 0.9040427 -0.1500279 -0.1749588 -0.0267977 1.0904711 13 Na 1.0517796 0.3975859 0.2156541 -0.0687833 1.5862745 -0.0154702 0.1983724 -0.0696468 1.3397220 14 Na 1.0517796 -0.3975859 0.2156541 0.0687833 1.5862745 0.0154702 0.1983724 0.0696468 1.3397220 15 Na 1.0517796 0.3975859 0.2156541 -0.0687833 1.5862745 -0.0154702 0.1983724 -0.0696468 1.3397220 16 Na 1.3235385 -0.2234559 0.3427266 0.2444401 0.9040427 -0.1500279 -0.1749588 -0.0267977 1.0904711 17 K 1.3670368 -0.1258545 0.3087197 0.0129099 0.7071343 -0.0350564 0.1598483 -0.0434814 1.0686340 18 K 1.3670368 -0.1258545 0.3087197 0.0129099 0.7071343 -0.0350564 0.1598483 -0.0434814 1.0686340 19 K 1.3670368 0.1258545 0.3087197 -0.0129099 0.7071343 0.0350564 0.1598483 0.0434814 1.0686340 20 K 1.3670368 0.1258545 0.3087197 -0.0129099 0.7071343 0.0350564 0.1598483 0.0434814 1.0686340 21 Sn 2.1880972 -0.7712020 0.1776833 -1.2873575 1.5816039 0.8122692 0.0405150 1.4296067 1.7520089 22 Sn 2.1880972 0.7712020 0.1776833 1.2873575 1.5816039 -0.8122692 0.0405150 -1.4296067 1.7520089 23 Sn 2.1880972 -0.7712020 0.1776833 -1.2873575 1.5816039 0.8122692 0.0405150 1.4296067 1.7520089 24 Sn 2.1880972 0.7712020 0.1776833 1.2873575 1.5816039 -0.8122692 0.0405150 -1.4296067 1.7520089 25 Sb -2.0170887 0.4184503 0.2821809 0.3529252 -2.5240657 -0.3490590 0.5540235 -0.7146127 -2.4023515 26 Sb -3.4491657 -0.6827251 -0.0101686 -0.9619587 -2.0567380 -0.1644237 0.0082492 -0.0950939 -2.3754174 27 Sb -2.8195101 0.1466040 -0.4310389 -0.1304761 -2.3140400 0.0651097 -0.6424717 0.3705297 -3.0392207 28 Sb -3.4491657 -0.6827251 -0.0101686 -0.9619587 -2.0567380 -0.1644237 0.0082492 -0.0950939 -2.3754174 29 Sb -3.4491657 0.6827251 -0.0101686 0.9619587 -2.0567380 0.1644237 0.0082492 0.0950939 -2.3754174 30 Sb -2.0170887 -0.4184503 0.2821809 -0.3529252 -2.5240657 0.3490590 0.5540235 0.7146127 -2.4023515 31 Sb -2.0170887 0.4184503 0.2821809 0.3529252 -2.5240657 -0.3490590 0.5540235 -0.7146127 -2.4023515 32 Sb -2.0170887 -0.4184503 0.2821809 -0.3529252 -2.5240657 0.3490590 0.5540235 0.7146127 -2.4023515 33 Sb -2.8195101 -0.1466040 -0.4310389 0.1304761 -2.3140400 -0.0651097 -0.6424717 -0.3705297 -3.0392207 34 Sb -2.8195101 0.1466040 -0.4310389 -0.1304761 -2.3140400 0.0651097 -0.6424717 0.3705297 -3.0392207 35 Sb -2.8195101 -0.1466040 -0.4310389 0.1304761 -2.3140400 -0.0651097 -0.6424717 -0.3705297 -3.0392207 36 Sb -3.4491657 0.6827251 -0.0101686 0.9619587 -2.0567380 0.1644237 0.0082492 0.0950939 -2.3754174 ---------------------------------------------------------------------------- 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 37, 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 101, 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 105, 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 2026-01-07 22:02:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:02:15]------------------------- 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 9.146082611534332 0.000000000000000 0.000000000000000 b 0.000000000000000 8.196590179999998 0.000000000000000 c -9.051417524394562 0.000000000000000 14.666208666453251 Atomic positions (fractional): 1 Na 0.42963760131935 0.00462532034530 0.25805711213972 22.990 2 Na 0.57036239868065 0.50462532034530 0.24194288786028 22.990 3 Na 0.42963760131935 0.49537467965470 0.75805711213972 22.990 4 Na 0.57036239868065 0.99537467965470 0.74194288786028 22.990 5 Na 0.82817050417005 0.87051062235610 0.25801894909808 22.990 6 Na 0.17182949582995 0.37051062235610 0.24198105090192 22.990 7 Na 0.17182949582995 0.12948937764390 0.74198105090192 22.990 8 Na 0.82817050417005 0.62948937764390 0.75801894909808 22.990 9 Na 0.15989147191988 0.83779208133420 0.58245705194854 22.990 10 Na 0.23057055185284 0.04480039006259 0.40805442007900 22.990 11 Na 0.84010852808012 0.16220791866580 0.41754294805146 22.990 12 Na 0.15989147191988 0.66220791866580 0.08245705194854 22.990 13 Na 0.23057055185284 0.45519960993741 0.90805442007900 22.990 14 Na 0.76942944814716 0.95519960993741 0.59194557992100 22.990 15 Na 0.76942944814716 0.54480039006259 0.09194557992100 22.990 16 Na 0.84010852808012 0.33779208133420 0.91754294805146 22.990 17 K 0.08857319602338 0.97661083293479 0.91282740775236 39.098 18 K 0.91142680397662 0.02338916706521 0.08717259224764 39.098 19 K 0.91142680397662 0.47661083293479 0.58717259224764 39.098 20 K 0.08857319602338 0.52338916706521 0.41282740775236 39.098 21 Sn 0.52169886698014 0.15175796905835 0.08987509724124 118.710 22 Sn 0.52169886698014 0.34824203094165 0.58987509724124 118.710 23 Sn 0.47830113301986 0.84824203094165 0.91012490275876 118.710 24 Sn 0.47830113301986 0.65175796905835 0.41012490275876 118.710 25 Sb 0.48271988819203 0.79672327286000 0.07668100600652 121.760 26 Sb 0.23358454995840 0.21177683325182 0.58532158971736 121.760 27 Sb 0.16338892504631 0.75846538348719 0.26026885705563 121.760 28 Sb 0.76641545004160 0.78822316674818 0.41467841028264 121.760 29 Sb 0.76641545004160 0.71177683325182 0.91467841028264 121.760 30 Sb 0.51728011180797 0.29672327286000 0.42331899399348 121.760 31 Sb 0.51728011180797 0.20327672714000 0.92331899399347 121.760 32 Sb 0.48271988819203 0.70327672714000 0.57668100600653 121.760 33 Sb 0.83661107495369 0.25846538348719 0.23973114294437 121.760 34 Sb 0.83661107495369 0.24153461651281 0.73973114294437 121.760 35 Sb 0.16338892504631 0.74153461651281 0.76026885705563 121.760 36 Sb 0.23358454995840 0.28822316674818 0.08532158971736 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.292165223068665 0.000000000000000 0.000000000000000 b 0.000000000000000 16.393180359999995 0.000000000000000 c -9.051417524394562 0.000000000000000 14.666208666453251 Atomic positions (fractional): 1 Na 0.21481880065968 0.00231266017265 0.25805711213972 22.990 > 1 2 Na 0.71481880065968 0.00231266017265 0.25805711213972 22.990 > 1 3 Na 0.21481880065968 0.50231266017265 0.25805711213972 22.990 > 1 4 Na 0.71481880065968 0.50231266017265 0.25805711213972 22.990 > 1 5 Na 0.28518119934032 0.25231266017265 0.24194288786028 22.990 > 5 6 Na 0.78518119934032 0.25231266017265 0.24194288786028 22.990 > 5 7 Na 0.28518119934032 0.75231266017265 0.24194288786028 22.990 > 5 8 Na 0.78518119934032 0.75231266017265 0.24194288786028 22.990 > 5 9 Na 0.21481880065968 0.24768733982735 0.75805711213972 22.990 > 9 10 Na 0.71481880065968 0.24768733982735 0.75805711213972 22.990 > 9 11 Na 0.21481880065968 0.74768733982735 0.75805711213972 22.990 > 9 12 Na 0.71481880065968 0.74768733982735 0.75805711213972 22.990 > 9 13 Na 0.28518119934032 0.49768733982735 0.74194288786028 22.990 > 13 14 Na 0.78518119934032 0.49768733982735 0.74194288786028 22.990 > 13 15 Na 0.28518119934032 0.99768733982735 0.74194288786028 22.990 > 13 16 Na 0.78518119934032 0.99768733982735 0.74194288786028 22.990 > 13 17 Na 0.41408525208503 0.43525531117805 0.25801894909808 22.990 > 17 18 Na 0.91408525208503 0.43525531117805 0.25801894909808 22.990 > 17 19 Na 0.41408525208503 0.93525531117805 0.25801894909808 22.990 > 17 20 Na 0.91408525208503 0.93525531117805 0.25801894909808 22.990 > 17 21 Na 0.08591474791497 0.18525531117805 0.24198105090192 22.990 > 21 22 Na 0.58591474791497 0.18525531117805 0.24198105090192 22.990 > 21 23 Na 0.08591474791497 0.68525531117805 0.24198105090192 22.990 > 21 24 Na 0.58591474791497 0.68525531117805 0.24198105090192 22.990 > 21 25 Na 0.08591474791497 0.06474468882195 0.74198105090192 22.990 > 25 26 Na 0.58591474791497 0.06474468882195 0.74198105090192 22.990 > 25 27 Na 0.08591474791497 0.56474468882195 0.74198105090192 22.990 > 25 28 Na 0.58591474791497 0.56474468882195 0.74198105090192 22.990 > 25 29 Na 0.41408525208503 0.31474468882195 0.75801894909808 22.990 > 29 30 Na 0.91408525208503 0.31474468882195 0.75801894909808 22.990 > 29 31 Na 0.41408525208503 0.81474468882195 0.75801894909808 22.990 > 29 32 Na 0.91408525208503 0.81474468882195 0.75801894909808 22.990 > 29 33 Na 0.07994573595994 0.41889604066710 0.58245705194854 22.990 > 33 34 Na 0.57994573595994 0.41889604066710 0.58245705194854 22.990 > 33 35 Na 0.07994573595994 0.91889604066710 0.58245705194854 22.990 > 33 36 Na 0.57994573595994 0.91889604066710 0.58245705194854 22.990 > 33 37 Na 0.11528527592642 0.02240019503129 0.40805442007900 22.990 > 37 38 Na 0.61528527592642 0.02240019503129 0.40805442007900 22.990 > 37 39 Na 0.11528527592642 0.52240019503129 0.40805442007900 22.990 > 37 40 Na 0.61528527592642 0.52240019503129 0.40805442007900 22.990 > 37 41 Na 0.42005426404006 0.08110395933290 0.41754294805146 22.990 > 41 42 Na 0.92005426404006 0.08110395933290 0.41754294805146 22.990 > 41 43 Na 0.42005426404006 0.58110395933290 0.41754294805146 22.990 > 41 44 Na 0.92005426404006 0.58110395933290 0.41754294805146 22.990 > 41 45 Na 0.07994573595994 0.33110395933290 0.08245705194854 22.990 > 45 46 Na 0.57994573595994 0.33110395933290 0.08245705194854 22.990 > 45 47 Na 0.07994573595994 0.83110395933290 0.08245705194854 22.990 > 45 48 Na 0.57994573595994 0.83110395933290 0.08245705194854 22.990 > 45 49 Na 0.11528527592642 0.22759980496871 0.90805442007900 22.990 > 49 50 Na 0.61528527592642 0.22759980496871 0.90805442007900 22.990 > 49 51 Na 0.11528527592642 0.72759980496871 0.90805442007900 22.990 > 49 52 Na 0.61528527592642 0.72759980496871 0.90805442007900 22.990 > 49 53 Na 0.38471472407358 0.47759980496871 0.59194557992100 22.990 > 53 54 Na 0.88471472407358 0.47759980496871 0.59194557992100 22.990 > 53 55 Na 0.38471472407358 0.97759980496871 0.59194557992100 22.990 > 53 56 Na 0.88471472407358 0.97759980496871 0.59194557992100 22.990 > 53 57 Na 0.38471472407358 0.27240019503129 0.09194557992100 22.990 > 57 58 Na 0.88471472407358 0.27240019503129 0.09194557992100 22.990 > 57 59 Na 0.38471472407358 0.77240019503129 0.09194557992100 22.990 > 57 60 Na 0.88471472407358 0.77240019503129 0.09194557992100 22.990 > 57 61 Na 0.42005426404006 0.16889604066710 0.91754294805146 22.990 > 61 62 Na 0.92005426404006 0.16889604066710 0.91754294805146 22.990 > 61 63 Na 0.42005426404006 0.66889604066710 0.91754294805146 22.990 > 61 64 Na 0.92005426404006 0.66889604066710 0.91754294805146 22.990 > 61 65 K 0.04428659801169 0.48830541646739 0.91282740775236 39.098 > 65 66 K 0.54428659801169 0.48830541646739 0.91282740775236 39.098 > 65 67 K 0.04428659801169 0.98830541646739 0.91282740775236 39.098 > 65 68 K 0.54428659801169 0.98830541646739 0.91282740775236 39.098 > 65 69 K 0.45571340198831 0.01169458353261 0.08717259224764 39.098 > 69 70 K 0.95571340198831 0.01169458353261 0.08717259224764 39.098 > 69 71 K 0.45571340198831 0.51169458353261 0.08717259224764 39.098 > 69 72 K 0.95571340198831 0.51169458353261 0.08717259224764 39.098 > 69 73 K 0.45571340198831 0.23830541646739 0.58717259224764 39.098 > 73 74 K 0.95571340198831 0.23830541646739 0.58717259224764 39.098 > 73 75 K 0.45571340198831 0.73830541646739 0.58717259224764 39.098 > 73 76 K 0.95571340198831 0.73830541646739 0.58717259224764 39.098 > 73 77 K 0.04428659801169 0.26169458353261 0.41282740775236 39.098 > 77 78 K 0.54428659801169 0.26169458353261 0.41282740775236 39.098 > 77 79 K 0.04428659801169 0.76169458353261 0.41282740775236 39.098 > 77 80 K 0.54428659801169 0.76169458353261 0.41282740775236 39.098 > 77 81 Sn 0.26084943349007 0.07587898452918 0.08987509724124 118.710 > 81 82 Sn 0.76084943349007 0.07587898452918 0.08987509724124 118.710 > 81 83 Sn 0.26084943349007 0.57587898452918 0.08987509724124 118.710 > 81 84 Sn 0.76084943349007 0.57587898452918 0.08987509724124 118.710 > 81 85 Sn 0.26084943349007 0.17412101547082 0.58987509724124 118.710 > 85 86 Sn 0.76084943349007 0.17412101547082 0.58987509724124 118.710 > 85 87 Sn 0.26084943349007 0.67412101547082 0.58987509724124 118.710 > 85 88 Sn 0.76084943349007 0.67412101547082 0.58987509724124 118.710 > 85 89 Sn 0.23915056650993 0.42412101547082 0.91012490275876 118.710 > 89 90 Sn 0.73915056650993 0.42412101547082 0.91012490275876 118.710 > 89 91 Sn 0.23915056650993 0.92412101547082 0.91012490275876 118.710 > 89 92 Sn 0.73915056650993 0.92412101547082 0.91012490275876 118.710 > 89 93 Sn 0.23915056650993 0.32587898452918 0.41012490275876 118.710 > 93 94 Sn 0.73915056650993 0.32587898452918 0.41012490275876 118.710 > 93 95 Sn 0.23915056650993 0.82587898452918 0.41012490275876 118.710 > 93 96 Sn 0.73915056650993 0.82587898452918 0.41012490275876 118.710 > 93 97 Sb 0.24135994409601 0.39836163643000 0.07668100600652 121.760 > 97 98 Sb 0.74135994409601 0.39836163643000 0.07668100600652 121.760 > 97 99 Sb 0.24135994409601 0.89836163643000 0.07668100600652 121.760 > 97 100 Sb 0.74135994409601 0.89836163643000 0.07668100600652 121.760 > 97 101 Sb 0.11679227497920 0.10588841662591 0.58532158971736 121.760 > 101 102 Sb 0.61679227497920 0.10588841662591 0.58532158971736 121.760 > 101 103 Sb 0.11679227497920 0.60588841662591 0.58532158971736 121.760 > 101 104 Sb 0.61679227497920 0.60588841662591 0.58532158971736 121.760 > 101 105 Sb 0.08169446252316 0.37923269174359 0.26026885705563 121.760 > 105 106 Sb 0.58169446252316 0.37923269174359 0.26026885705563 121.760 > 105 107 Sb 0.08169446252316 0.87923269174359 0.26026885705563 121.760 > 105 108 Sb 0.58169446252316 0.87923269174359 0.26026885705563 121.760 > 105 109 Sb 0.38320772502080 0.39411158337409 0.41467841028264 121.760 > 109 110 Sb 0.88320772502080 0.39411158337409 0.41467841028264 121.760 > 109 111 Sb 0.38320772502080 0.89411158337409 0.41467841028264 121.760 > 109 112 Sb 0.88320772502080 0.89411158337409 0.41467841028264 121.760 > 109 113 Sb 0.38320772502080 0.35588841662591 0.91467841028264 121.760 > 113 114 Sb 0.88320772502080 0.35588841662591 0.91467841028264 121.760 > 113 115 Sb 0.38320772502080 0.85588841662591 0.91467841028264 121.760 > 113 116 Sb 0.88320772502080 0.85588841662591 0.91467841028264 121.760 > 113 117 Sb 0.25864005590399 0.14836163643000 0.42331899399348 121.760 > 117 118 Sb 0.75864005590399 0.14836163643000 0.42331899399348 121.760 > 117 119 Sb 0.25864005590399 0.64836163643000 0.42331899399348 121.760 > 117 120 Sb 0.75864005590399 0.64836163643000 0.42331899399348 121.760 > 117 121 Sb 0.25864005590399 0.10163836357000 0.92331899399347 121.760 > 121 122 Sb 0.75864005590399 0.10163836357000 0.92331899399347 121.760 > 121 123 Sb 0.25864005590399 0.60163836357000 0.92331899399347 121.760 > 121 124 Sb 0.75864005590399 0.60163836357000 0.92331899399347 121.760 > 121 125 Sb 0.24135994409601 0.35163836357000 0.57668100600653 121.760 > 125 126 Sb 0.74135994409601 0.35163836357000 0.57668100600653 121.760 > 125 127 Sb 0.24135994409601 0.85163836357000 0.57668100600653 121.760 > 125 128 Sb 0.74135994409601 0.85163836357000 0.57668100600653 121.760 > 125 129 Sb 0.41830553747684 0.12923269174359 0.23973114294437 121.760 > 129 130 Sb 0.91830553747684 0.12923269174359 0.23973114294437 121.760 > 129 131 Sb 0.41830553747684 0.62923269174359 0.23973114294437 121.760 > 129 132 Sb 0.91830553747684 0.62923269174359 0.23973114294437 121.760 > 129 133 Sb 0.41830553747684 0.12076730825641 0.73973114294437 121.760 > 133 134 Sb 0.91830553747684 0.12076730825641 0.73973114294437 121.760 > 133 135 Sb 0.41830553747684 0.62076730825641 0.73973114294437 121.760 > 133 136 Sb 0.91830553747684 0.62076730825641 0.73973114294437 121.760 > 133 137 Sb 0.08169446252316 0.37076730825641 0.76026885705563 121.760 > 137 138 Sb 0.58169446252316 0.37076730825641 0.76026885705563 121.760 > 137 139 Sb 0.08169446252316 0.87076730825641 0.76026885705563 121.760 > 137 140 Sb 0.58169446252316 0.87076730825641 0.76026885705563 121.760 > 137 141 Sb 0.11679227497920 0.14411158337409 0.08532158971736 121.760 > 141 142 Sb 0.61679227497920 0.14411158337409 0.08532158971736 121.760 > 141 143 Sb 0.11679227497920 0.64411158337409 0.08532158971736 121.760 > 141 144 Sb 0.61679227497920 0.64411158337409 0.08532158971736 121.760 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 17.8671869 0.0000000 -1.9771898 0.0000000 25.3998312 0.0000000 -1.9772026 0.0000000 23.0113554 -------------------------- Born effective charges -------------------------- 1 Na 1.0250010 -0.0326638 -0.5013109 0.0767487 1.3695876 -0.0001733 -0.3796240 -0.0417612 1.5293802 2 Na 1.0250010 0.0326638 -0.5013109 -0.0767487 1.3695876 0.0001733 -0.3796240 0.0417612 1.5293802 3 Na 1.0250010 0.0326638 -0.5013109 -0.0767487 1.3695876 0.0001733 -0.3796240 0.0417612 1.5293802 4 Na 1.0250010 -0.0326638 -0.5013109 0.0767487 1.3695876 -0.0001733 -0.3796240 -0.0417612 1.5293802 5 Na 1.3303115 -0.1781694 -0.3844462 -0.2513954 0.7462006 -0.2589826 0.2360461 -0.2267158 1.0367735 6 Na 1.3303115 0.1781694 -0.3844462 0.2513954 0.7462006 0.2589826 0.2360461 0.2267158 1.0367735 7 Na 1.3303115 -0.1781694 -0.3844462 -0.2513954 0.7462006 -0.2589826 0.2360461 -0.2267158 1.0367735 8 Na 1.3303115 0.1781694 -0.3844462 0.2513954 0.7462006 0.2589826 0.2360461 0.2267158 1.0367735 9 Na 1.3235385 0.2234559 0.3427266 -0.2444401 0.9040427 0.1500279 -0.1749588 0.0267977 1.0904711 10 Na 1.0517796 -0.3975859 0.2156541 0.0687833 1.5862745 0.0154702 0.1983724 0.0696468 1.3397220 11 Na 1.3235385 0.2234559 0.3427266 -0.2444401 0.9040427 0.1500279 -0.1749588 0.0267977 1.0904711 12 Na 1.3235385 -0.2234559 0.3427266 0.2444401 0.9040427 -0.1500279 -0.1749588 -0.0267977 1.0904711 13 Na 1.0517796 0.3975859 0.2156541 -0.0687833 1.5862745 -0.0154702 0.1983724 -0.0696468 1.3397220 14 Na 1.0517796 -0.3975859 0.2156541 0.0687833 1.5862745 0.0154702 0.1983724 0.0696468 1.3397220 15 Na 1.0517796 0.3975859 0.2156541 -0.0687833 1.5862745 -0.0154702 0.1983724 -0.0696468 1.3397220 16 Na 1.3235385 -0.2234559 0.3427266 0.2444401 0.9040427 -0.1500279 -0.1749588 -0.0267977 1.0904711 17 K 1.3670368 -0.1258545 0.3087197 0.0129099 0.7071343 -0.0350564 0.1598483 -0.0434814 1.0686340 18 K 1.3670368 -0.1258545 0.3087197 0.0129099 0.7071343 -0.0350564 0.1598483 -0.0434814 1.0686340 19 K 1.3670368 0.1258545 0.3087197 -0.0129099 0.7071343 0.0350564 0.1598483 0.0434814 1.0686340 20 K 1.3670368 0.1258545 0.3087197 -0.0129099 0.7071343 0.0350564 0.1598483 0.0434814 1.0686340 21 Sn 2.1880972 -0.7712020 0.1776833 -1.2873575 1.5816039 0.8122692 0.0405150 1.4296067 1.7520089 22 Sn 2.1880972 0.7712020 0.1776833 1.2873575 1.5816039 -0.8122692 0.0405150 -1.4296067 1.7520089 23 Sn 2.1880972 -0.7712020 0.1776833 -1.2873575 1.5816039 0.8122692 0.0405150 1.4296067 1.7520089 24 Sn 2.1880972 0.7712020 0.1776833 1.2873575 1.5816039 -0.8122692 0.0405150 -1.4296067 1.7520089 25 Sb -2.0170887 0.4184503 0.2821809 0.3529252 -2.5240657 -0.3490590 0.5540235 -0.7146127 -2.4023515 26 Sb -3.4491657 -0.6827251 -0.0101686 -0.9619587 -2.0567380 -0.1644237 0.0082492 -0.0950939 -2.3754174 27 Sb -2.8195101 0.1466040 -0.4310389 -0.1304761 -2.3140400 0.0651097 -0.6424717 0.3705297 -3.0392207 28 Sb -3.4491657 -0.6827251 -0.0101686 -0.9619587 -2.0567380 -0.1644237 0.0082492 -0.0950939 -2.3754174 29 Sb -3.4491657 0.6827251 -0.0101686 0.9619587 -2.0567380 0.1644237 0.0082492 0.0950939 -2.3754174 30 Sb -2.0170887 -0.4184503 0.2821809 -0.3529252 -2.5240657 0.3490590 0.5540235 0.7146127 -2.4023515 31 Sb -2.0170887 0.4184503 0.2821809 0.3529252 -2.5240657 -0.3490590 0.5540235 -0.7146127 -2.4023515 32 Sb -2.0170887 -0.4184503 0.2821809 -0.3529252 -2.5240657 0.3490590 0.5540235 0.7146127 -2.4023515 33 Sb -2.8195101 -0.1466040 -0.4310389 0.1304761 -2.3140400 -0.0651097 -0.6424717 -0.3705297 -3.0392207 34 Sb -2.8195101 0.1466040 -0.4310389 -0.1304761 -2.3140400 0.0651097 -0.6424717 0.3705297 -3.0392207 35 Sb -2.8195101 -0.1466040 -0.4310389 0.1304761 -2.3140400 -0.0651097 -0.6424717 -0.3705297 -3.0392207 36 Sb -3.4491657 0.6827251 -0.0101686 0.9619587 -2.0567380 0.1644237 0.0082492 0.0950939 -2.3754174 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 291, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 4.001 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.329 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.821 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.928 ( 0.000 0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.150 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.263 ( 0.000 0.000 0.000) 0.000 5.283 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 11.936 0.000 12.172) 17.048 0.416 ( 17.803 0.000 6.664) 19.010 0.701 ( 24.490 0.000 18.971) 30.978 0.937 ( 4.013 0.000 -10.834) 11.553 0.977 ( -0.871 0.000 -8.474) 8.518 1.170 ( -2.041 0.000 7.409) 7.685 1.252 ( -4.112 0.000 6.783) 7.932 1.267 ( -2.948 0.000 -1.680) 3.393 1.339 ( 0.435 0.000 -0.068) 0.440 1.346 ( 1.277 0.000 -1.737) 2.156 1.493 ( -1.401 0.000 0.691) 1.562 1.503 ( -0.580 0.000 1.810) 1.901 1.532 ( -6.319 0.000 2.742) 6.888 1.559 ( -3.021 0.000 -2.545) 3.950 1.688 ( -2.894 0.000 -1.434) 3.230 1.708 ( -3.934 0.000 -1.344) 4.157 1.746 ( -0.079 0.000 2.277) 2.279 1.752 ( -2.858 0.000 -2.130) 3.564 1.809 ( 4.698 0.000 1.458) 4.919 1.858 ( 2.865 0.000 -5.149) 5.893 1.885 ( -2.521 0.000 -2.170) 3.326 1.911 ( -0.949 0.000 -3.729) 3.848 1.937 ( 5.554 0.000 -1.097) 5.661 1.951 ( -0.463 0.000 -3.103) 3.138 1.974 ( 2.945 0.000 1.439) 3.277 1.982 ( 0.058 0.000 2.448) 2.448 2.083 ( 1.274 0.000 -1.409) 1.899 2.142 ( 2.227 0.000 3.554) 4.194 2.156 ( 1.360 0.000 0.814) 1.585 2.174 ( 4.362 0.000 -0.808) 4.436 2.231 ( 1.620 0.000 -1.276) 2.063 2.248 ( -0.769 0.000 -1.394) 1.592 2.294 ( -2.076 0.000 0.452) 2.124 2.306 ( 2.888 0.000 2.990) 4.157 2.320 ( -3.103 0.000 -1.647) 3.513 2.377 ( 1.478 0.000 -1.256) 1.939 2.460 ( 0.358 0.000 0.644) 0.737 2.541 ( 0.072 0.000 -0.125) 0.144 2.602 ( -1.891 0.000 0.307) 1.916 2.614 ( -0.451 0.000 0.990) 1.088 2.678 ( 0.985 0.000 1.588) 1.868 2.773 ( -1.367 0.000 -1.674) 2.161 2.799 ( -0.105 0.000 0.471) 0.483 2.813 ( 0.947 0.000 -2.866) 3.018 2.955 ( -0.638 0.000 -0.495) 0.808 2.971 ( 1.531 0.000 -0.702) 1.684 3.062 ( -0.121 0.000 2.466) 2.469 3.102 ( 0.167 0.000 -1.023) 1.037 3.165 ( 1.486 0.000 0.931) 1.753 3.187 ( -1.658 0.000 -0.841) 1.859 3.239 ( -0.453 0.000 0.876) 0.986 3.257 ( -2.832 0.000 -1.934) 3.430 3.317 ( -5.433 0.000 1.134) 5.550 3.342 ( -1.355 0.000 0.647) 1.502 3.374 ( -2.585 0.000 -0.785) 2.701 3.386 ( -1.041 0.000 1.090) 1.507 3.467 ( -0.528 0.000 2.818) 2.867 3.483 ( 0.594 0.000 3.948) 3.992 3.506 ( -1.908 0.000 -2.284) 2.976 3.529 ( -0.375 0.000 -3.796) 3.814 3.602 ( 4.210 0.000 -3.480) 5.462 3.619 ( 3.267 0.000 0.482) 3.302 3.642 ( 2.652 0.000 1.149) 2.890 3.655 ( 1.455 0.000 3.603) 3.886 3.758 ( -0.127 0.000 2.659) 2.662 3.779 ( -3.555 0.000 -1.305) 3.787 3.809 ( -3.469 0.000 0.772) 3.553 3.890 ( -0.105 0.000 -0.548) 0.558 3.934 ( -2.886 0.000 0.566) 2.941 3.962 ( -0.678 0.000 -0.364) 0.770 4.012 ( -0.604 0.000 -2.057) 2.144 4.030 ( 1.923 0.000 0.883) 2.116 4.045 ( -0.250 0.000 -5.278) 5.284 4.121 ( -1.088 0.000 -1.451) 1.814 4.153 ( -0.032 0.000 -3.276) 3.277 4.169 ( -2.288 0.000 2.972) 3.751 4.227 ( -0.973 0.000 -1.431) 1.730 4.284 ( -3.809 0.000 -1.152) 3.979 4.301 ( 4.704 0.000 4.839) 6.748 4.358 ( -0.572 0.000 -3.928) 3.970 4.518 ( 3.543 0.000 1.852) 3.998 4.527 ( 0.741 0.000 -1.620) 1.782 4.556 ( 0.266 0.000 -0.346) 0.436 4.597 ( 0.248 0.000 1.958) 1.973 4.629 ( -2.258 0.000 -0.119) 2.261 4.668 ( -0.285 0.000 0.559) 0.628 4.674 ( -2.055 0.000 0.367) 2.088 4.722 ( 0.425 0.000 0.541) 0.688 4.822 ( -2.441 0.000 0.897) 2.600 4.841 ( -0.126 0.000 1.134) 1.141 4.861 ( 0.090 0.000 0.886) 0.890 4.891 ( -0.102 0.000 0.338) 0.353 4.944 ( -1.124 0.000 1.768) 2.095 4.956 ( 3.355 0.000 1.771) 3.794 4.984 ( 2.051 0.000 -1.366) 2.464 5.048 ( -1.796 0.000 -2.330) 2.942 5.058 ( 1.530 0.000 1.795) 2.358 5.080 ( -1.492 0.000 2.674) 3.062 5.110 ( -2.017 0.000 -0.648) 2.119 5.134 ( 2.613 0.000 1.003) 2.799 5.144 ( -0.796 0.000 -3.545) 3.633 5.182 ( 2.859 0.000 2.591) 3.858 5.222 ( 0.626 0.000 -1.571) 1.691 5.237 ( -1.274 0.000 -1.442) 1.924 5.284 ( 3.929 0.000 -0.188) 3.933 5.352 ( 3.149 0.000 0.330) 3.166 5.444 ( 4.448 0.000 -5.770) 7.285 5.447 ( 2.760 0.000 -0.252) 2.771 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 10.704 0.000 9.558) 14.350 0.776 ( 13.985 0.000 4.478) 14.684 0.903 ( 3.345 0.000 -7.405) 8.125 0.940 ( 8.998 0.000 -8.422) 12.324 1.155 ( -6.832 0.000 2.115) 7.152 1.160 ( -8.606 0.000 1.739) 8.780 1.203 ( 2.724 0.000 -1.161) 2.961 1.233 ( -1.826 0.000 3.067) 3.569 1.305 ( 8.062 0.000 8.236) 11.525 1.360 ( 0.809 0.000 1.147) 1.403 1.436 ( -5.120 0.000 -1.294) 5.281 1.486 ( -4.069 0.000 5.692) 6.997 1.546 ( -1.552 0.000 1.479) 2.144 1.610 ( 4.724 0.000 2.913) 5.550 1.623 ( 1.805 0.000 0.859) 1.999 1.637 ( -0.480 0.000 -2.051) 2.106 1.693 ( -1.585 0.000 -1.012) 1.880 1.742 ( -1.095 0.000 -0.913) 1.426 1.801 ( -1.271 0.000 -2.570) 2.867 1.850 ( 1.876 0.000 -4.469) 4.846 1.889 ( 0.966 0.000 -0.508) 1.092 1.931 ( 0.487 0.000 -2.065) 2.122 1.939 ( 5.207 0.000 1.193) 5.342 2.013 ( 0.056 0.000 -0.292) 0.297 2.014 ( 1.650 0.000 1.946) 2.551 2.048 ( 5.451 0.000 -0.068) 5.452 2.083 ( 0.143 0.000 -1.304) 1.311 2.137 ( -1.152 0.000 -3.682) 3.858 2.152 ( 0.953 0.000 -0.811) 1.252 2.188 ( -1.096 0.000 -0.498) 1.204 2.196 ( -3.679 0.000 0.658) 3.737 2.248 ( -2.711 0.000 0.513) 2.759 2.300 ( 2.546 0.000 0.952) 2.718 2.304 ( 2.471 0.000 -1.216) 2.754 2.365 ( 0.482 0.000 -2.585) 2.630 2.398 ( 2.806 0.000 2.314) 3.637 2.461 ( -0.824 0.000 0.268) 0.867 2.514 ( -1.945 0.000 -1.148) 2.259 2.584 ( -1.116 0.000 1.268) 1.689 2.614 ( -0.791 0.000 0.682) 1.045 2.708 ( 0.665 0.000 0.566) 0.873 2.713 ( -1.587 0.000 -2.405) 2.882 2.806 ( 0.215 0.000 0.930) 0.955 2.815 ( 0.345 0.000 -0.671) 0.754 2.943 ( 0.986 0.000 -1.183) 1.540 3.014 ( 3.121 0.000 -0.381) 3.144 3.098 ( 0.100 0.000 2.042) 2.045 3.103 ( 1.106 0.000 1.261) 1.678 3.147 ( -1.330 0.000 0.073) 1.332 3.184 ( -2.314 0.000 -1.028) 2.532 3.212 ( 0.400 0.000 0.653) 0.766 3.222 ( -2.967 0.000 1.365) 3.266 3.256 ( -0.941 0.000 0.412) 1.027 3.290 ( -3.795 0.000 -0.874) 3.894 3.332 ( -2.026 0.000 -1.122) 2.316 3.381 ( -0.514 0.000 1.126) 1.238 3.429 ( -1.658 0.000 -0.486) 1.727 3.441 ( -3.048 0.000 -1.699) 3.489 3.506 ( -0.185 0.000 1.590) 1.601 3.561 ( 1.530 0.000 0.132) 1.536 3.597 ( 1.288 0.000 -3.632) 3.853 3.662 ( -0.620 0.000 -2.202) 2.287 3.681 ( 2.301 0.000 -0.316) 2.323 3.684 ( -1.114 0.000 0.149) 1.124 3.767 ( -0.224 0.000 3.929) 3.935 3.783 ( 1.173 0.000 2.893) 3.122 3.811 ( 0.868 0.000 3.855) 3.952 3.837 ( -3.224 0.000 -2.121) 3.859 3.900 ( -1.177 0.000 0.913) 1.490 3.936 ( -0.295 0.000 -1.168) 1.205 3.989 ( -0.700 0.000 -0.050) 0.702 4.002 ( 0.057 0.000 -2.268) 2.269 4.063 ( -0.530 0.000 0.718) 0.893 4.088 ( -1.378 0.000 -4.887) 5.078 4.110 ( 0.688 0.000 0.785) 1.044 4.159 ( -3.895 0.000 -1.077) 4.041 4.172 ( 0.526 0.000 1.353) 1.451 4.206 ( -3.161 0.000 -1.290) 3.414 4.310 ( 0.900 0.000 -4.320) 4.413 4.444 ( 3.875 0.000 5.020) 6.341 4.525 ( 1.041 0.000 -1.467) 1.799 4.544 ( -3.709 0.000 -1.802) 4.123 4.559 ( 0.884 0.000 -0.394) 0.968 4.604 ( 2.793 0.000 1.024) 2.975 4.625 ( -0.053 0.000 1.533) 1.534 4.655 ( -1.846 0.000 0.489) 1.910 4.657 ( -0.273 0.000 0.065) 0.280 4.733 ( -0.413 0.000 1.169) 1.240 4.785 ( -2.215 0.000 2.050) 3.018 4.844 ( -0.468 0.000 -0.320) 0.566 4.865 ( -0.854 0.000 1.254) 1.517 4.927 ( -1.808 0.000 0.598) 1.904 4.943 ( 3.614 0.000 1.380) 3.868 4.994 ( 0.464 0.000 -0.859) 0.976 4.996 ( -1.405 0.000 -3.003) 3.316 5.043 ( 2.670 0.000 0.971) 2.841 5.050 ( -1.067 0.000 -4.266) 4.397 5.086 ( 0.236 0.000 1.270) 1.292 5.099 ( 0.547 0.000 0.701) 0.889 5.105 ( 0.896 0.000 -1.264) 1.550 5.161 ( -0.657 0.000 1.579) 1.710 5.211 ( -0.459 0.000 -0.666) 0.809 5.222 ( 0.959 0.000 -1.028) 1.406 5.258 ( 2.904 0.000 1.515) 3.275 5.384 ( 4.556 0.000 1.229) 4.719 5.411 ( 2.474 0.000 0.609) 2.547 5.458 ( 1.664 0.000 -2.046) 2.637 5.494 ( 2.435 0.000 -0.287) 2.452 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.005 ( 0.000 0.000 -0.000) 0.000 1.011 ( -0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.111 ( -0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.484 ( -0.000 0.000 0.000) 0.000 1.575 ( -0.000 0.000 -0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.692 ( -0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 -0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 -0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.073 ( -0.000 0.000 -0.000) 0.000 2.083 ( 0.000 0.000 -0.000) 0.000 2.094 ( 0.000 0.000 -0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 -0.000) 0.000 2.234 ( 0.000 0.000 -0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 -0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 -0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.110 ( -0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.238 ( -0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 -0.000) 0.000 3.278 ( 0.000 0.000 -0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 -0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 -0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.850 ( -0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 -0.000) 0.000 4.186 ( 0.000 0.000 -0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.564 ( -0.000 0.000 0.000) 0.000 4.628 ( -0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 -0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 4.784 ( -0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 -0.000) 0.000 4.863 ( 0.000 0.000 -0.000) 0.000 4.913 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 0.000 -0.000) 0.000 5.003 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.095 ( -0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 -0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.164 ( -0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.228 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.448 ( 0.000 0.000 0.000) 0.000 5.449 ( -0.000 0.000 -0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.000 16.914 0.000) 16.914 0.393 ( 0.000 18.570 0.000) 18.570 0.523 ( 0.000 25.301 0.000) 25.301 1.024 ( 0.000 2.278 0.000) 2.278 1.050 ( 0.000 -3.537 0.000) 3.537 1.103 ( 0.000 2.997 0.000) 2.997 1.251 ( 0.000 -5.083 0.000) 5.083 1.270 ( 0.000 -3.265 0.000) 3.265 1.293 ( 0.000 4.663 0.000) 4.663 1.298 ( 0.000 -4.201 0.000) 4.201 1.441 ( 0.000 -5.908 0.000) 5.908 1.506 ( 0.000 -0.851 0.000) 0.851 1.595 ( 0.000 -3.444 0.000) 3.444 1.598 ( 0.000 -0.566 0.000) 0.566 1.639 ( 0.000 -4.879 0.000) 4.879 1.665 ( 0.000 -5.595 0.000) 5.595 1.710 ( 0.000 -1.586 0.000) 1.586 1.762 ( 0.000 -0.988 0.000) 0.988 1.788 ( 0.000 -2.851 0.000) 2.851 1.806 ( 0.000 -3.258 0.000) 3.258 1.817 ( 0.000 -7.595 0.000) 7.595 1.868 ( 0.000 -1.960 0.000) 1.960 1.911 ( 0.000 -2.925 0.000) 2.925 1.935 ( 0.000 -0.454 0.000) 0.454 1.973 ( 0.000 2.865 0.000) 2.865 1.992 ( 0.000 0.793 0.000) 0.793 2.028 ( 0.000 -1.128 0.000) 1.128 2.053 ( 0.000 -1.145 0.000) 1.145 2.107 ( 0.000 -0.706 0.000) 0.706 2.148 ( 0.000 -0.355 0.000) 0.355 2.211 ( 0.000 -0.806 0.000) 0.806 2.242 ( 0.000 -2.707 0.000) 2.707 2.246 ( 0.000 -3.230 0.000) 3.230 2.293 ( 0.000 -0.369 0.000) 0.369 2.378 ( 0.000 1.563 0.000) 1.563 2.410 ( 0.000 3.399 0.000) 3.399 2.514 ( 0.000 1.562 0.000) 1.562 2.541 ( 0.000 0.450 0.000) 0.450 2.606 ( 0.000 -0.727 0.000) 0.727 2.617 ( 0.000 -0.930 0.000) 0.930 2.665 ( 0.000 0.975 0.000) 0.975 2.774 ( 0.000 -2.011 0.000) 2.011 2.794 ( 0.000 0.109 0.000) 0.109 2.803 ( 0.000 -0.003 0.000) 0.003 2.983 ( 0.000 1.771 0.000) 1.771 2.992 ( 0.000 1.986 0.000) 1.986 3.054 ( 0.000 0.212 0.000) 0.212 3.102 ( 0.000 -0.313 0.000) 0.313 3.149 ( 0.000 1.296 0.000) 1.296 3.233 ( 0.000 0.226 0.000) 0.226 3.270 ( 0.000 0.954 0.000) 0.954 3.279 ( 0.000 -1.130 0.000) 1.130 3.309 ( 0.000 -1.161 0.000) 1.161 3.318 ( 0.000 -1.538 0.000) 1.538 3.385 ( 0.000 -1.114 0.000) 1.114 3.413 ( 0.000 -1.016 0.000) 1.016 3.444 ( 0.000 -0.479 0.000) 0.479 3.470 ( 0.000 2.864 0.000) 2.864 3.486 ( 0.000 -1.270 0.000) 1.270 3.555 ( 0.000 -0.243 0.000) 0.243 3.572 ( 0.000 -1.543 0.000) 1.543 3.581 ( 0.000 -0.003 0.000) 0.003 3.604 ( 0.000 -0.410 0.000) 0.410 3.635 ( 0.000 1.867 0.000) 1.867 3.787 ( 0.000 -4.112 0.000) 4.112 3.790 ( 0.000 3.157 0.000) 3.157 3.831 ( 0.000 -0.712 0.000) 0.712 3.881 ( 0.000 1.230 0.000) 1.230 3.966 ( 0.000 -0.531 0.000) 0.531 3.980 ( 0.000 1.542 0.000) 1.542 4.054 ( 0.000 0.877 0.000) 0.877 4.062 ( 0.000 1.105 0.000) 1.105 4.084 ( 0.000 1.893 0.000) 1.893 4.108 ( 0.000 0.035 0.000) 0.035 4.142 ( 0.000 -0.308 0.000) 0.308 4.155 ( 0.000 -1.452 0.000) 1.452 4.240 ( 0.000 1.036 0.000) 1.036 4.270 ( 0.000 -1.138 0.000) 1.138 4.311 ( 0.000 -0.083 0.000) 0.083 4.415 ( 0.000 1.306 0.000) 1.306 4.435 ( 0.000 -1.494 0.000) 1.494 4.545 ( 0.000 -0.353 0.000) 0.353 4.575 ( 0.000 -1.510 0.000) 1.510 4.601 ( 0.000 0.961 0.000) 0.961 4.636 ( 0.000 1.982 0.000) 1.982 4.647 ( 0.000 -1.101 0.000) 1.101 4.716 ( 0.000 1.718 0.000) 1.718 4.734 ( 0.000 1.116 0.000) 1.116 4.844 ( 0.000 0.098 0.000) 0.098 4.846 ( 0.000 2.251 0.000) 2.251 4.850 ( 0.000 0.105 0.000) 0.105 4.890 ( 0.000 -0.039 0.000) 0.039 4.915 ( 0.000 -2.469 0.000) 2.469 4.930 ( 0.000 0.623 0.000) 0.623 5.027 ( 0.000 3.122 0.000) 3.122 5.039 ( 0.000 1.109 0.000) 1.109 5.079 ( 0.000 0.800 0.000) 0.800 5.081 ( 0.000 -0.235 0.000) 0.235 5.097 ( 0.000 0.636 0.000) 0.636 5.125 ( 0.000 1.162 0.000) 1.162 5.153 ( 0.000 0.069 0.000) 0.069 5.156 ( 0.000 0.739 0.000) 0.739 5.258 ( 0.000 1.917 0.000) 1.917 5.270 ( 0.000 0.856 0.000) 0.856 5.283 ( 0.000 2.478 0.000) 2.478 5.298 ( 0.000 1.035 0.000) 1.035 5.328 ( 0.000 1.637 0.000) 1.637 5.436 ( 0.000 1.572 0.000) 1.572 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 9.161 10.531 8.629) 16.410 0.509 ( 9.267 11.278 8.274) 16.778 0.885 ( 19.058 13.512 11.250) 25.930 0.957 ( 3.866 0.975 -12.188) 12.823 1.004 ( -0.250 2.244 -5.782) 6.207 1.144 ( -1.363 -0.356 6.781) 6.925 1.237 ( -3.985 -2.992 2.566) 5.605 1.245 ( -1.329 -1.670 -0.492) 2.190 1.328 ( 3.012 -1.334 0.530) 3.336 1.363 ( 1.036 1.706 2.146) 2.931 1.416 ( -2.814 -5.261 2.862) 6.617 1.477 ( -2.208 -3.507 -4.304) 5.975 1.510 ( -1.952 -1.363 0.266) 2.396 1.550 ( -4.376 -0.343 0.348) 4.403 1.640 ( -1.626 -7.019 1.716) 7.407 1.696 ( -4.454 1.892 -0.258) 4.846 1.723 ( 0.403 -2.034 0.325) 2.098 1.752 ( 0.712 -2.290 0.228) 2.409 1.758 ( 4.124 -3.775 -0.528) 5.615 1.792 ( 1.066 -6.885 -1.356) 7.098 1.857 ( -0.345 -3.809 -2.299) 4.462 1.871 ( -0.855 -0.620 -2.295) 2.526 1.910 ( 1.925 0.501 1.253) 2.351 1.947 ( 2.756 -0.720 -1.784) 3.361 1.964 ( 2.982 -3.662 2.327) 5.265 1.978 ( -0.331 0.621 -2.642) 2.735 2.042 ( -0.598 -2.646 -2.430) 3.642 2.081 ( 1.637 -2.083 0.829) 2.776 2.142 ( 3.927 0.001 2.583) 4.700 2.182 ( -0.724 -4.592 -2.458) 5.259 2.214 ( -0.977 -2.811 -1.325) 3.258 2.226 ( 2.837 0.542 -2.346) 3.721 2.266 ( 2.235 -0.126 0.593) 2.316 2.310 ( -0.034 -0.145 3.406) 3.409 2.378 ( -0.873 2.191 -0.464) 2.404 2.398 ( 0.233 2.658 -1.514) 3.068 2.496 ( -0.854 1.934 -0.495) 2.172 2.537 ( -0.368 -0.393 -0.332) 0.632 2.589 ( -1.477 -1.029 -0.351) 1.834 2.609 ( -1.089 -0.657 1.497) 1.964 2.686 ( 0.853 0.732 1.013) 1.513 2.776 ( -1.068 0.289 -1.149) 1.595 2.787 ( 1.263 -1.586 -0.819) 2.187 2.804 ( -0.136 0.326 0.761) 0.839 2.969 ( -0.705 1.419 -0.389) 1.631 3.004 ( 1.465 2.537 -0.914) 3.069 3.057 ( 0.463 -0.340 0.761) 0.954 3.076 ( -1.167 -0.852 -0.833) 1.668 3.172 ( -0.262 0.194 1.157) 1.202 3.195 ( 0.056 1.024 -0.359) 1.086 3.251 ( -2.462 -2.063 0.641) 3.275 3.287 ( -0.975 2.817 -1.010) 3.147 3.297 ( -2.601 -2.022 1.378) 3.571 3.346 ( -0.242 2.148 -1.242) 2.493 3.368 ( -1.853 -2.368 -0.253) 3.017 3.386 ( -0.563 1.664 -1.070) 2.057 3.433 ( -1.702 -2.874 0.912) 3.463 3.452 ( 0.119 -0.451 1.550) 1.618 3.513 ( 1.207 -0.822 -0.428) 1.521 3.550 ( 2.666 -0.113 -1.206) 2.929 3.585 ( -0.088 0.722 0.739) 1.037 3.618 ( 2.512 -1.081 1.336) 3.043 3.654 ( 2.020 0.146 2.134) 2.942 3.662 ( 1.614 1.319 0.811) 2.237 3.749 ( -3.395 -2.903 0.490) 4.494 3.772 ( -1.219 1.543 0.285) 1.987 3.806 ( -1.978 -1.032 -0.253) 2.245 3.891 ( 0.527 -0.588 -0.807) 1.129 3.952 ( -1.903 0.695 1.279) 2.396 3.969 ( -3.667 2.400 -0.607) 4.424 4.008 ( 0.422 0.020 -0.150) 0.448 4.018 ( -0.426 1.521 -2.773) 3.192 4.088 ( -1.488 -0.131 -0.008) 1.494 4.093 ( -1.958 -1.004 -0.175) 2.207 4.156 ( 1.058 1.168 -0.238) 1.594 4.172 ( -0.170 0.356 -1.431) 1.485 4.236 ( -1.585 0.727 -0.975) 1.998 4.254 ( 0.599 -2.282 0.332) 2.382 4.321 ( 0.283 0.970 2.550) 2.742 4.371 ( -1.546 1.414 -2.666) 3.391 4.495 ( 2.382 -0.744 0.803) 2.622 4.536 ( -0.288 -0.613 -1.595) 1.733 4.550 ( 0.808 0.068 0.181) 0.831 4.590 ( 0.626 -0.308 -0.867) 1.113 4.643 ( -0.108 -0.048 0.077) 0.142 4.675 ( -1.247 1.159 2.670) 3.167 4.706 ( -1.893 1.335 -0.747) 2.434 4.718 ( 0.719 0.785 0.628) 1.236 4.841 ( -0.650 -0.545 0.529) 0.999 4.853 ( -2.072 0.306 -0.281) 2.113 4.863 ( 0.568 1.345 1.682) 2.227 4.878 ( -0.009 0.939 -0.545) 1.086 4.927 ( 0.330 -0.560 1.945) 2.051 4.950 ( 1.781 -1.928 2.629) 3.715 4.995 ( -0.217 1.199 -1.058) 1.614 5.051 ( -1.072 -0.145 -1.928) 2.210 5.074 ( 0.004 -0.164 1.660) 1.668 5.092 ( 0.693 2.339 -0.167) 2.445 5.118 ( 2.457 -0.616 0.498) 2.581 5.134 ( -1.220 2.018 0.085) 2.360 5.154 ( -0.159 0.905 -2.498) 2.662 5.182 ( 2.576 0.609 1.732) 3.163 5.260 ( -0.502 2.567 -0.523) 2.667 5.266 ( -0.842 2.742 -1.927) 3.455 5.297 ( 3.480 0.959 0.690) 3.675 5.324 ( 3.547 -1.403 -0.281) 3.825 5.373 ( 3.464 -1.579 0.378) 3.826 5.467 ( 2.847 0.789 -0.847) 3.073 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 8.552 5.906 9.613) 14.157 0.806 ( 13.003 4.403 4.746) 14.525 0.934 ( 6.619 1.238 -8.870) 11.136 0.955 ( 3.363 3.053 -6.076) 7.586 1.130 ( -4.059 -0.909 0.570) 4.198 1.169 ( -5.944 -0.227 3.866) 7.094 1.214 ( -0.384 -0.238 1.881) 1.935 1.243 ( -6.870 1.997 -3.131) 7.810 1.310 ( 7.121 1.837 4.326) 8.532 1.392 ( -2.240 -2.738 6.085) 7.039 1.413 ( -2.845 -1.388 1.972) 3.730 1.443 ( 2.586 -0.771 -2.303) 3.547 1.509 ( 3.192 -0.999 -0.189) 3.350 1.593 ( 1.236 -1.111 1.593) 2.302 1.613 ( -1.766 0.419 3.491) 3.934 1.646 ( 1.229 -3.002 0.860) 3.356 1.709 ( 1.282 -1.250 0.547) 1.873 1.745 ( -1.428 -0.581 -1.949) 2.485 1.788 ( 2.454 -3.212 -1.833) 4.439 1.810 ( -1.468 -0.126 -1.765) 2.299 1.847 ( 2.444 -5.052 0.154) 5.614 1.873 ( 2.171 -4.210 -0.171) 4.740 1.942 ( 2.550 -1.290 -2.381) 3.720 1.959 ( -1.624 0.237 1.037) 1.941 1.999 ( 2.976 -2.079 -0.377) 3.650 2.030 ( 1.173 -3.372 0.760) 3.650 2.039 ( 2.190 -3.266 -2.437) 4.626 2.107 ( 1.114 -1.051 -0.739) 1.701 2.133 ( -0.868 -2.960 -0.132) 3.087 2.156 ( -0.314 -2.014 -1.686) 2.645 2.182 ( 0.486 0.270 -0.399) 0.684 2.280 ( 0.781 -1.398 0.523) 1.684 2.289 ( -3.051 0.644 0.197) 3.124 2.314 ( 2.236 0.765 -0.563) 2.429 2.347 ( -1.517 0.483 -2.137) 2.665 2.411 ( 1.605 0.037 1.258) 2.040 2.475 ( -0.850 0.905 -0.122) 1.247 2.521 ( -0.743 0.886 -0.361) 1.212 2.561 ( -1.093 -1.508 0.238) 1.878 2.604 ( -1.355 -1.043 1.210) 2.095 2.704 ( 0.099 0.024 -0.680) 0.687 2.729 ( -0.930 0.962 -1.472) 1.989 2.805 ( 0.598 -0.698 -0.315) 0.971 2.813 ( 0.124 0.046 0.483) 0.500 2.960 ( 0.843 1.578 -0.725) 1.930 3.035 ( 2.260 1.807 -0.793) 3.001 3.068 ( 1.201 -0.432 1.128) 1.703 3.097 ( 0.872 -0.134 2.633) 2.776 3.146 ( -1.550 -0.755 0.173) 1.733 3.205 ( -2.485 -0.413 0.969) 2.699 3.222 ( -3.680 2.469 -1.468) 4.669 3.230 ( 0.789 -0.213 0.669) 1.056 3.269 ( -1.872 -1.777 0.792) 2.700 3.277 ( -2.805 0.085 -1.104) 3.015 3.343 ( -0.270 2.509 -0.120) 2.526 3.386 ( -0.628 1.197 -0.321) 1.389 3.402 ( -2.227 -1.358 0.034) 2.608 3.462 ( 0.093 1.815 0.521) 1.890 3.547 ( -1.291 2.195 -1.192) 2.812 3.564 ( 2.638 -0.444 0.571) 2.736 3.591 ( 1.597 -0.540 -2.860) 3.320 3.657 ( 0.746 -0.687 -0.734) 1.252 3.670 ( -0.219 -1.102 -0.665) 1.306 3.691 ( 1.066 -1.200 1.216) 2.014 3.718 ( -1.627 -1.366 -0.274) 2.142 3.770 ( -0.066 -0.927 1.970) 2.178 3.826 ( 1.636 0.173 3.706) 4.054 3.851 ( -2.076 -0.013 -1.213) 2.404 3.905 ( -2.445 1.301 -0.205) 2.777 3.927 ( -2.216 0.165 0.503) 2.279 3.986 ( -0.116 0.922 -0.458) 1.036 4.011 ( 0.516 -2.527 -0.596) 2.647 4.059 ( -1.218 1.542 0.510) 2.030 4.094 ( -0.938 0.222 -0.446) 1.062 4.138 ( -0.390 2.960 -1.095) 3.180 4.152 ( -0.188 -1.070 -0.943) 1.438 4.186 ( -2.397 0.742 -0.206) 2.518 4.219 ( -2.361 1.579 -0.259) 2.852 4.292 ( -0.540 -1.251 -4.439) 4.643 4.427 ( 3.398 -1.658 4.296) 5.723 4.509 ( -0.306 -0.743 -1.453) 1.661 4.525 ( 0.757 -1.089 -0.127) 1.333 4.563 ( -0.972 -0.210 -1.628) 1.908 4.614 ( 2.616 0.472 0.451) 2.696 4.633 ( -0.580 1.056 0.112) 1.210 4.648 ( -1.995 -0.261 0.652) 2.115 4.692 ( -0.408 1.488 0.490) 1.619 4.745 ( 0.368 0.643 1.021) 1.261 4.797 ( -2.922 1.354 0.886) 3.340 4.829 ( -0.793 -0.764 -0.166) 1.113 4.876 ( -0.704 0.600 0.999) 1.362 4.904 ( 0.357 -1.655 1.152) 2.048 4.947 ( 0.638 -0.144 0.263) 0.705 4.990 ( 0.774 0.057 -0.666) 1.023 5.003 ( -1.046 0.277 -0.573) 1.224 5.024 ( 1.457 -2.052 0.856) 2.658 5.088 ( 0.236 2.860 -3.258) 4.342 5.094 ( 0.219 1.752 0.199) 1.777 5.109 ( 0.496 0.752 0.932) 1.297 5.138 ( 0.512 2.271 -0.791) 2.459 5.157 ( 0.685 0.259 1.101) 1.323 5.235 ( 0.647 1.479 -0.146) 1.620 5.240 ( 0.520 1.769 -1.232) 2.217 5.252 ( 0.829 0.511 0.629) 1.160 5.375 ( 2.529 -1.431 0.198) 2.913 5.389 ( 3.689 -0.947 0.997) 3.937 5.434 ( 2.291 -1.363 0.496) 2.711 5.497 ( 1.486 -0.376 -1.041) 1.853 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.000 3.988 -0.000) 3.988 0.970 ( 0.000 3.936 -0.000) 3.936 0.976 ( 0.000 -2.291 0.000) 2.291 1.023 ( 0.000 1.039 0.000) 1.039 1.031 ( -0.000 2.580 0.000) 2.580 1.068 ( 0.000 4.334 0.000) 4.334 1.128 ( 0.000 0.422 -0.000) 0.422 1.251 ( 0.000 -0.052 0.000) 0.052 1.310 ( -0.000 -1.930 0.000) 1.930 1.373 ( 0.000 -1.193 0.000) 1.193 1.461 ( 0.000 -4.275 -0.000) 4.275 1.498 ( 0.000 3.230 -0.000) 3.230 1.515 ( -0.000 -1.244 0.000) 1.244 1.570 ( 0.000 -1.222 0.000) 1.222 1.661 ( 0.000 -0.161 0.000) 0.161 1.681 ( 0.000 -1.261 0.000) 1.261 1.709 ( -0.000 -3.807 -0.000) 3.807 1.724 ( -0.000 -0.692 0.000) 0.692 1.816 ( 0.000 1.803 0.000) 1.803 1.833 ( -0.000 -3.470 0.000) 3.470 1.872 ( -0.000 -2.709 -0.000) 2.709 1.898 ( 0.000 -4.444 0.000) 4.444 1.940 ( -0.000 2.236 0.000) 2.236 1.947 ( 0.000 -7.051 -0.000) 7.051 1.981 ( -0.000 -0.904 0.000) 0.904 2.012 ( 0.000 -3.705 0.000) 3.705 2.084 ( -0.000 -3.685 -0.000) 3.685 2.115 ( 0.000 -1.845 0.000) 1.845 2.156 ( 0.000 1.731 0.000) 1.731 2.158 ( 0.000 -1.196 0.000) 1.196 2.223 ( -0.000 0.547 0.000) 0.547 2.223 ( 0.000 -0.044 -0.000) 0.044 2.261 ( 0.000 1.308 0.000) 1.308 2.312 ( 0.000 -2.390 0.000) 2.390 2.334 ( -0.000 -2.470 -0.000) 2.470 2.440 ( -0.000 0.238 0.000) 0.238 2.471 ( 0.000 0.515 -0.000) 0.515 2.505 ( 0.000 1.773 0.000) 1.773 2.558 ( 0.000 -1.273 0.000) 1.273 2.593 ( 0.000 -0.968 -0.000) 0.968 2.685 ( 0.000 -0.034 -0.000) 0.034 2.725 ( 0.000 0.663 0.000) 0.663 2.803 ( -0.000 -0.391 0.000) 0.391 2.817 ( 0.000 -0.349 0.000) 0.349 2.970 ( 0.000 1.645 0.000) 1.645 3.040 ( -0.000 0.848 -0.000) 0.848 3.116 ( 0.000 -1.220 0.000) 1.220 3.119 ( 0.000 0.882 0.000) 0.882 3.151 ( 0.000 0.884 0.000) 0.884 3.162 ( -0.000 -0.190 -0.000) 0.190 3.179 ( 0.000 0.198 0.000) 0.198 3.230 ( -0.000 -0.150 0.000) 0.150 3.245 ( 0.000 -1.231 -0.000) 1.231 3.259 ( 0.000 0.205 0.000) 0.205 3.343 ( 0.000 6.329 0.000) 6.329 3.363 ( 0.000 -2.213 -0.000) 2.213 3.385 ( 0.000 1.273 0.000) 1.273 3.466 ( 0.000 2.936 0.000) 2.936 3.508 ( 0.000 0.938 -0.000) 0.938 3.589 ( 0.000 1.524 0.000) 1.524 3.629 ( 0.000 -1.142 0.000) 1.142 3.630 ( -0.000 -0.704 -0.000) 0.704 3.651 ( 0.000 1.006 0.000) 1.006 3.701 ( 0.000 -0.558 0.000) 0.558 3.717 ( -0.000 -4.018 0.000) 4.018 3.780 ( 0.000 -0.864 0.000) 0.864 3.831 ( 0.000 -1.278 0.000) 1.278 3.872 ( 0.000 -1.803 -0.000) 1.803 3.892 ( -0.000 0.262 -0.000) 0.262 3.899 ( 0.000 1.268 0.000) 1.268 3.986 ( 0.000 1.381 0.000) 1.381 4.004 ( 0.000 -2.904 -0.000) 2.904 4.050 ( 0.000 2.580 0.000) 2.580 4.068 ( 0.000 1.066 0.000) 1.066 4.136 ( -0.000 2.839 -0.000) 2.839 4.140 ( -0.000 -0.849 0.000) 0.849 4.161 ( 0.000 1.459 0.000) 1.459 4.201 ( 0.000 1.314 0.000) 1.314 4.261 ( 0.000 -2.913 0.000) 2.913 4.495 ( 0.000 -0.613 0.000) 0.613 4.500 ( 0.000 -3.902 -0.000) 3.902 4.512 ( -0.000 -0.014 0.000) 0.014 4.555 ( 0.000 0.821 -0.000) 0.821 4.620 ( 0.000 -0.344 -0.000) 0.344 4.637 ( -0.000 0.580 -0.000) 0.580 4.643 ( 0.000 0.379 0.000) 0.379 4.692 ( 0.000 1.162 -0.000) 1.162 4.744 ( 0.000 1.046 0.000) 1.046 4.780 ( -0.000 -0.370 0.000) 0.370 4.816 ( 0.000 -0.630 0.000) 0.630 4.876 ( 0.000 1.157 -0.000) 1.157 4.914 ( 0.000 -0.081 0.000) 0.081 4.940 ( 0.000 -1.088 0.000) 1.088 4.987 ( 0.000 -1.031 0.000) 1.031 4.994 ( 0.000 -0.667 -0.000) 0.667 5.051 ( 0.000 3.839 0.000) 3.839 5.068 ( 0.000 -1.156 -0.000) 1.156 5.107 ( 0.000 1.531 -0.000) 1.531 5.113 ( -0.000 1.427 0.000) 1.427 5.144 ( 0.000 2.486 0.000) 2.486 5.169 ( -0.000 0.845 0.000) 0.845 5.233 ( -0.000 2.017 -0.000) 2.017 5.236 ( 0.000 1.770 0.000) 1.770 5.277 ( -0.000 -1.601 0.000) 1.601 5.401 ( 0.000 -2.275 0.000) 2.275 5.435 ( 0.000 -1.109 0.000) 1.109 5.457 ( 0.000 -0.421 0.000) 0.421 5.503 ( 0.000 -1.386 0.000) 1.386 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 15.063 0.000) 15.063 0.739 ( 0.000 15.005 0.000) 15.005 0.977 ( 0.000 13.234 0.000) 13.234 1.011 ( 0.000 0.539 0.000) 0.539 1.045 ( 0.000 1.956 0.000) 1.956 1.124 ( 0.000 -0.737 0.000) 0.737 1.158 ( 0.000 -6.480 0.000) 6.480 1.161 ( 0.000 -4.840 0.000) 4.840 1.201 ( 0.000 -3.626 0.000) 3.626 1.324 ( 0.000 -3.323 0.000) 3.323 1.399 ( 0.000 3.760 0.000) 3.760 1.479 ( 0.000 -5.270 0.000) 5.270 1.483 ( 0.000 -2.010 0.000) 2.010 1.513 ( 0.000 -5.257 0.000) 5.257 1.582 ( 0.000 -2.363 0.000) 2.363 1.594 ( 0.000 -0.728 0.000) 0.728 1.613 ( 0.000 -6.579 0.000) 6.579 1.650 ( 0.000 -3.654 0.000) 3.654 1.749 ( 0.000 -1.327 0.000) 1.327 1.760 ( 0.000 -1.834 0.000) 1.834 1.803 ( 0.000 -0.142 0.000) 0.142 1.828 ( 0.000 -1.519 0.000) 1.519 1.831 ( 0.000 -1.378 0.000) 1.378 1.957 ( 0.000 -3.128 0.000) 3.128 1.965 ( 0.000 1.527 0.000) 1.527 2.000 ( 0.000 0.901 0.000) 0.901 2.040 ( 0.000 -1.161 0.000) 1.161 2.049 ( 0.000 2.885 0.000) 2.885 2.084 ( 0.000 -0.383 0.000) 0.383 2.113 ( 0.000 -5.947 0.000) 5.947 2.162 ( 0.000 -1.794 0.000) 1.794 2.164 ( 0.000 -2.894 0.000) 2.894 2.228 ( 0.000 0.147 0.000) 0.147 2.266 ( 0.000 -2.211 0.000) 2.211 2.415 ( 0.000 2.175 0.000) 2.175 2.462 ( 0.000 1.390 0.000) 1.390 2.543 ( 0.000 -0.328 0.000) 0.328 2.551 ( 0.000 1.110 0.000) 1.110 2.586 ( 0.000 -0.511 0.000) 0.511 2.605 ( 0.000 -0.069 0.000) 0.069 2.688 ( 0.000 1.200 0.000) 1.200 2.736 ( 0.000 -1.461 0.000) 1.461 2.802 ( 0.000 0.527 0.000) 0.527 2.808 ( 0.000 0.285 0.000) 0.285 3.018 ( 0.000 1.300 0.000) 1.300 3.023 ( 0.000 0.972 0.000) 0.972 3.057 ( 0.000 0.105 0.000) 0.105 3.090 ( 0.000 -1.229 0.000) 1.229 3.192 ( 0.000 1.681 0.000) 1.681 3.227 ( 0.000 1.654 0.000) 1.654 3.265 ( 0.000 -0.213 0.000) 0.213 3.271 ( 0.000 1.030 0.000) 1.030 3.282 ( 0.000 -1.952 0.000) 1.952 3.352 ( 0.000 1.669 0.000) 1.669 3.364 ( 0.000 -2.005 0.000) 2.005 3.400 ( 0.000 -1.244 0.000) 1.244 3.409 ( 0.000 1.442 0.000) 1.442 3.461 ( 0.000 -1.984 0.000) 1.984 3.503 ( 0.000 -0.562 0.000) 0.562 3.515 ( 0.000 -2.795 0.000) 2.795 3.537 ( 0.000 -1.131 0.000) 1.131 3.589 ( 0.000 -1.037 0.000) 1.037 3.600 ( 0.000 0.774 0.000) 0.774 3.646 ( 0.000 -1.252 0.000) 1.252 3.745 ( 0.000 1.289 0.000) 1.289 3.820 ( 0.000 -0.056 0.000) 0.056 3.849 ( 0.000 2.398 0.000) 2.398 3.875 ( 0.000 -1.789 0.000) 1.789 3.922 ( 0.000 -3.486 0.000) 3.486 4.005 ( 0.000 1.695 0.000) 1.695 4.013 ( 0.000 -3.800 0.000) 3.800 4.080 ( 0.000 -0.394 0.000) 0.394 4.125 ( 0.000 2.231 0.000) 2.231 4.126 ( 0.000 1.900 0.000) 1.900 4.179 ( 0.000 1.131 0.000) 1.131 4.185 ( 0.000 3.668 0.000) 3.668 4.225 ( 0.000 -1.145 0.000) 1.145 4.276 ( 0.000 2.764 0.000) 2.764 4.334 ( 0.000 1.005 0.000) 1.005 4.392 ( 0.000 -2.946 0.000) 2.946 4.451 ( 0.000 2.114 0.000) 2.114 4.534 ( 0.000 -1.710 0.000) 1.710 4.546 ( 0.000 -0.105 0.000) 0.105 4.590 ( 0.000 -1.484 0.000) 1.484 4.648 ( 0.000 0.990 0.000) 0.990 4.669 ( 0.000 1.007 0.000) 1.007 4.743 ( 0.000 -0.231 0.000) 0.231 4.743 ( 0.000 -0.463 0.000) 0.463 4.822 ( 0.000 0.322 0.000) 0.322 4.856 ( 0.000 -1.999 0.000) 1.999 4.891 ( 0.000 1.405 0.000) 1.405 4.895 ( 0.000 2.650 0.000) 2.650 4.905 ( 0.000 0.898 0.000) 0.898 4.957 ( 0.000 1.370 0.000) 1.370 5.038 ( 0.000 -0.567 0.000) 0.567 5.063 ( 0.000 -0.172 0.000) 0.172 5.082 ( 0.000 0.936 0.000) 0.936 5.102 ( 0.000 0.804 0.000) 0.804 5.117 ( 0.000 1.155 0.000) 1.155 5.148 ( 0.000 -0.202 0.000) 0.202 5.162 ( 0.000 2.005 0.000) 2.005 5.183 ( 0.000 1.515 0.000) 1.515 5.296 ( 0.000 1.441 0.000) 1.441 5.297 ( 0.000 1.748 0.000) 1.748 5.314 ( 0.000 0.492 0.000) 0.492 5.314 ( 0.000 0.482 0.000) 0.482 5.399 ( 0.000 4.307 0.000) 4.307 5.468 ( 0.000 1.092 0.000) 1.092 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 6.136 12.823 1.925) 14.345 0.782 ( 1.658 13.697 7.154) 15.541 0.963 ( 3.877 1.283 -7.841) 8.841 1.034 ( 1.016 1.653 -0.172) 1.948 1.115 ( -0.300 -5.104 3.845) 6.397 1.151 ( 1.904 4.765 -1.340) 5.303 1.187 ( 5.258 4.023 4.622) 8.074 1.214 ( 3.029 -2.484 0.668) 3.974 1.251 ( 4.857 -5.483 2.946) 7.895 1.324 ( -1.865 -2.049 0.556) 2.826 1.382 ( -0.247 -1.335 -3.247) 3.519 1.422 ( -1.230 -1.191 -0.828) 1.902 1.488 ( 0.137 -2.168 2.803) 3.546 1.514 ( 0.218 -2.102 -0.367) 2.145 1.565 ( -3.940 1.491 1.433) 4.449 1.587 ( 2.167 -6.769 -2.640) 7.582 1.663 ( 2.934 -3.829 -0.397) 4.840 1.690 ( 0.566 -2.936 2.144) 3.679 1.731 ( -2.846 -1.213 0.002) 3.094 1.745 ( -2.471 1.765 0.983) 3.191 1.759 ( 0.922 -4.736 -2.590) 5.477 1.853 ( 0.394 -3.516 2.254) 4.195 1.884 ( 1.424 -1.289 3.376) 3.884 1.901 ( 0.279 0.207 -0.893) 0.958 1.951 ( -1.887 -0.877 -0.104) 2.084 1.975 ( 1.115 -0.250 -2.932) 3.147 2.034 ( -1.069 0.850 -0.419) 1.429 2.056 ( 2.302 -1.330 -2.826) 3.880 2.087 ( -0.496 -3.395 -0.720) 3.505 2.112 ( 0.127 -5.428 -1.268) 5.576 2.153 ( 1.952 0.538 0.433) 2.070 2.217 ( 2.902 -1.149 -3.379) 4.600 2.279 ( 3.524 0.734 1.829) 4.038 2.304 ( 1.031 -0.538 3.262) 3.463 2.401 ( -0.062 1.532 -1.370) 2.056 2.455 ( -0.628 1.263 -1.880) 2.351 2.523 ( -1.227 0.552 -1.361) 1.914 2.532 ( -1.349 0.421 0.173) 1.424 2.568 ( -0.983 -0.966 -0.239) 1.399 2.585 ( -2.225 -1.442 1.791) 3.199 2.709 ( 0.956 1.403 0.451) 1.757 2.760 ( 1.199 -1.016 0.677) 1.711 2.784 ( -0.968 0.438 -1.290) 1.671 2.808 ( -0.416 -0.139 0.436) 0.619 3.004 ( -0.519 1.841 -0.121) 1.917 3.045 ( 1.078 0.813 0.949) 1.651 3.059 ( 1.421 0.731 -1.472) 2.172 3.077 ( 0.421 0.373 -1.572) 1.669 3.180 ( -2.304 -0.164 0.426) 2.349 3.200 ( -0.889 0.606 0.956) 1.439 3.235 ( -0.597 0.458 -0.863) 1.145 3.251 ( -2.729 -0.782 0.893) 2.976 3.304 ( -1.810 -3.281 -0.722) 3.816 3.349 ( -2.741 0.648 -1.735) 3.308 3.366 ( 2.362 -1.482 0.663) 2.866 3.393 ( 1.741 1.832 -0.481) 2.573 3.424 ( 1.990 0.780 -0.837) 2.296 3.455 ( -0.822 1.164 1.454) 2.036 3.511 ( -0.855 0.509 0.297) 1.038 3.524 ( 1.159 -1.539 -0.546) 2.002 3.578 ( 1.910 -1.628 1.705) 3.034 3.585 ( 2.183 -2.287 1.923) 3.700 3.632 ( -0.161 -1.598 0.057) 1.607 3.671 ( -0.330 -3.199 2.932) 4.352 3.726 ( 0.634 3.605 -2.191) 4.266 3.782 ( -1.869 -0.380 -1.177) 2.241 3.821 ( -0.911 2.522 -1.817) 3.239 3.865 ( -0.159 -1.853 -0.940) 2.084 3.931 ( -0.177 -2.625 1.822) 3.201 3.970 ( -1.564 -3.446 -2.037) 4.298 4.023 ( -2.158 2.336 1.689) 3.601 4.060 ( -3.714 2.207 0.716) 4.379 4.094 ( -1.505 1.287 0.294) 2.002 4.136 ( -1.044 3.363 0.787) 3.609 4.143 ( -0.323 -1.453 -1.080) 1.839 4.205 ( 0.321 -1.056 0.399) 1.173 4.214 ( 0.178 1.686 -0.984) 1.960 4.262 ( -1.638 1.558 -0.596) 2.338 4.342 ( -0.994 1.029 3.015) 3.337 4.391 ( -2.513 -0.240 -0.652) 2.607 4.494 ( 3.670 0.608 1.050) 3.865 4.533 ( -0.303 0.315 -1.411) 1.477 4.537 ( 1.217 -0.989 0.027) 1.568 4.573 ( 0.530 -1.304 -2.781) 3.116 4.646 ( -0.174 0.644 -0.395) 0.775 4.683 ( -0.302 -0.333 0.935) 1.037 4.721 ( -1.440 0.104 -0.388) 1.495 4.735 ( -0.579 -0.398 0.057) 0.705 4.809 ( 0.167 0.060 -0.418) 0.454 4.879 ( 0.386 -0.258 -0.532) 0.706 4.886 ( -2.293 0.144 1.896) 2.979 4.904 ( -0.165 0.532 2.663) 2.720 4.914 ( -0.900 1.389 1.011) 1.939 4.933 ( 0.097 0.306 1.289) 1.328 5.021 ( -1.673 0.919 -1.202) 2.256 5.034 ( -1.041 -0.693 -0.852) 1.513 5.079 ( 1.309 0.280 0.162) 1.348 5.104 ( 1.252 -0.411 -0.361) 1.366 5.147 ( 1.261 2.364 0.029) 2.679 5.168 ( 0.090 0.770 -0.429) 0.886 5.180 ( 1.106 1.631 0.126) 1.975 5.209 ( 2.266 1.548 -0.214) 2.753 5.294 ( -0.497 1.084 0.252) 1.219 5.303 ( 0.977 1.105 0.081) 1.478 5.324 ( 1.514 1.014 0.117) 1.826 5.344 ( 2.610 -0.398 0.528) 2.693 5.376 ( -1.088 3.984 -0.936) 4.235 5.478 ( 1.219 -0.048 -1.124) 1.658 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 4.492 5.363 2.977) 7.603 0.940 ( 8.676 6.535 2.623) 11.174 0.997 ( 5.292 8.394 1.030) 9.976 1.055 ( 2.060 5.182 -3.039) 6.351 1.121 ( -2.196 -2.345 2.693) 4.192 1.149 ( -0.751 1.101 -0.023) 1.333 1.230 ( 0.643 1.245 -2.113) 2.536 1.279 ( -5.139 1.444 1.386) 5.515 1.304 ( 2.742 -2.808 1.497) 4.200 1.346 ( 2.351 -5.083 -0.572) 5.629 1.376 ( 1.065 1.732 0.699) 2.150 1.433 ( -3.313 -0.074 0.331) 3.330 1.480 ( 3.196 -2.754 0.864) 4.306 1.545 ( 2.012 -3.211 2.207) 4.385 1.572 ( 2.419 -3.162 -1.027) 4.112 1.618 ( 2.524 -3.884 -1.562) 4.889 1.655 ( -2.363 -0.996 5.231) 5.825 1.678 ( -1.738 -3.310 -2.294) 4.387 1.708 ( -0.655 -5.260 0.612) 5.336 1.739 ( 0.117 -5.166 -1.846) 5.487 1.764 ( 1.587 -1.223 1.578) 2.550 1.834 ( -0.958 0.642 -1.649) 2.013 1.918 ( -1.854 -2.094 0.656) 2.873 1.940 ( 0.661 -3.119 0.428) 3.217 1.976 ( 3.357 -0.658 -2.159) 4.045 1.997 ( 4.266 1.742 -0.201) 4.612 2.015 ( -2.193 -1.213 2.257) 3.372 2.040 ( 2.637 -1.947 -0.443) 3.308 2.109 ( 2.226 -2.259 0.866) 3.287 2.122 ( 1.727 0.391 -1.426) 2.274 2.182 ( 1.596 -0.268 -0.225) 1.634 2.231 ( 0.350 -2.311 0.416) 2.374 2.300 ( -1.070 0.770 -2.609) 2.923 2.321 ( -0.827 -0.196 -1.811) 2.000 2.382 ( -2.764 1.763 -1.980) 3.830 2.411 ( 1.032 0.471 0.726) 1.346 2.484 ( -1.912 -0.028 0.228) 1.925 2.528 ( -1.074 -1.705 0.746) 2.149 2.550 ( 0.278 1.380 0.268) 1.433 2.584 ( -0.474 -0.618 1.405) 1.606 2.716 ( 0.081 1.172 -1.268) 1.729 2.744 ( -1.086 0.651 -0.849) 1.524 2.782 ( 0.859 -1.299 -0.189) 1.569 2.803 ( -0.567 -1.179 0.090) 1.311 3.003 ( 0.510 2.485 -0.073) 2.538 3.077 ( 0.578 0.720 0.877) 1.274 3.081 ( 2.109 1.577 -0.658) 2.714 3.100 ( 2.835 0.795 -0.208) 2.952 3.144 ( -1.225 0.519 1.013) 1.672 3.199 ( -0.910 0.132 0.523) 1.058 3.212 ( -2.840 -0.570 1.904) 3.466 3.239 ( 0.241 -1.096 1.943) 2.244 3.254 ( -2.126 -1.427 -0.087) 2.563 3.258 ( -3.667 0.256 -1.943) 4.158 3.383 ( -2.694 1.832 -0.283) 3.270 3.400 ( 1.491 1.301 -0.496) 2.040 3.455 ( 1.180 2.998 0.239) 3.231 3.479 ( 1.566 -0.086 0.231) 1.585 3.532 ( 2.671 -2.303 1.288) 3.755 3.556 ( 1.427 -2.146 -1.682) 3.078 3.575 ( 0.447 0.603 -1.859) 2.005 3.625 ( 0.317 -1.781 -0.001) 1.809 3.635 ( 1.420 -1.594 -0.218) 2.145 3.691 ( 0.976 -0.463 0.651) 1.261 3.707 ( -1.426 0.863 -1.150) 2.025 3.742 ( -1.423 -1.472 -1.923) 2.808 3.831 ( 0.195 0.984 0.950) 1.381 3.852 ( -0.182 0.310 0.783) 0.861 3.911 ( -3.085 -1.648 -0.660) 3.559 3.933 ( -1.497 -1.343 0.980) 2.237 3.961 ( -3.570 0.018 0.504) 3.605 4.007 ( -1.984 -0.245 0.813) 2.158 4.090 ( -0.651 1.655 1.577) 2.377 4.113 ( -0.827 1.653 -0.943) 2.074 4.151 ( 0.251 1.452 0.101) 1.477 4.180 ( -1.097 -0.535 -0.284) 1.253 4.198 ( -1.025 2.030 0.093) 2.276 4.241 ( -0.617 -0.176 -1.340) 1.485 4.290 ( -3.553 1.208 -2.796) 4.680 4.378 ( 0.383 -2.987 2.283) 3.779 4.504 ( -0.242 0.374 -0.680) 0.813 4.517 ( -0.579 -0.036 -1.663) 1.762 4.570 ( 1.911 1.075 -0.183) 2.200 4.610 ( 2.896 -0.663 1.032) 3.145 4.632 ( -0.363 -0.626 -0.447) 0.851 4.650 ( -2.400 -0.310 -0.610) 2.495 4.700 ( -0.554 -0.121 -0.123) 0.580 4.739 ( 0.255 -1.455 0.589) 1.590 4.813 ( -0.938 0.718 0.200) 1.198 4.846 ( -1.447 1.125 0.345) 1.865 4.873 ( -0.094 -0.160 -0.650) 0.676 4.901 ( -1.289 1.563 1.812) 2.718 4.944 ( 0.449 -0.358 1.170) 1.304 4.964 ( -0.635 -2.826 -0.065) 2.897 4.996 ( -0.594 0.244 -0.256) 0.691 5.006 ( -0.234 -0.083 1.674) 1.693 5.117 ( 1.221 0.480 1.746) 2.184 5.136 ( 1.139 1.210 -1.147) 2.019 5.146 ( 1.713 1.343 -0.774) 2.310 5.167 ( 0.147 2.424 -1.126) 2.677 5.187 ( -0.020 1.224 0.519) 1.330 5.241 ( 1.935 0.473 -0.727) 2.121 5.295 ( -0.030 2.510 0.571) 2.574 5.310 ( -0.069 3.482 -1.177) 3.677 5.352 ( 1.380 0.422 -0.763) 1.632 5.380 ( 1.618 -0.294 1.401) 2.160 5.404 ( 2.087 -1.690 1.204) 2.943 5.476 ( 0.146 -1.718 -1.478) 2.271 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -0.000 1.688 0.000) 1.688 1.043 ( 0.000 2.918 -0.000) 2.918 1.085 ( 0.000 4.722 0.000) 4.722 1.097 ( 0.000 5.101 0.000) 5.101 1.098 ( -0.000 5.558 -0.000) 5.558 1.147 ( 0.000 4.566 0.000) 4.566 1.160 ( -0.000 3.851 0.000) 3.851 1.273 ( 0.000 1.190 0.000) 1.190 1.305 ( -0.000 0.663 -0.000) 0.663 1.337 ( 0.000 -2.059 0.000) 2.059 1.405 ( 0.000 -1.429 -0.000) 1.429 1.423 ( -0.000 -4.065 0.000) 4.065 1.541 ( 0.000 -0.935 0.000) 0.935 1.542 ( -0.000 -4.167 -0.000) 4.167 1.616 ( 0.000 -2.984 0.000) 2.984 1.616 ( -0.000 -5.600 -0.000) 5.600 1.648 ( 0.000 -0.118 0.000) 0.118 1.690 ( 0.000 -8.273 0.000) 8.273 1.696 ( 0.000 -6.411 0.000) 6.411 1.729 ( 0.000 -0.107 0.000) 0.107 1.780 ( -0.000 -6.164 0.000) 6.164 1.830 ( 0.000 -1.833 -0.000) 1.833 1.896 ( 0.000 -2.558 0.000) 2.558 1.913 ( -0.000 -3.285 -0.000) 3.285 2.002 ( 0.000 3.582 0.000) 3.582 2.033 ( -0.000 0.237 -0.000) 0.237 2.034 ( 0.000 2.713 0.000) 2.713 2.079 ( 0.000 -1.099 0.000) 1.099 2.134 ( -0.000 -1.171 -0.000) 1.171 2.145 ( 0.000 -2.535 -0.000) 2.535 2.209 ( 0.000 -1.764 0.000) 1.764 2.219 ( -0.000 -2.040 -0.000) 2.040 2.264 ( 0.000 0.164 0.000) 0.164 2.292 ( -0.000 -1.277 -0.000) 1.277 2.333 ( 0.000 4.243 0.000) 4.243 2.440 ( -0.000 -0.190 0.000) 0.190 2.469 ( 0.000 -0.421 0.000) 0.421 2.507 ( 0.000 -1.083 -0.000) 1.083 2.570 ( 0.000 1.445 0.000) 1.445 2.584 ( 0.000 0.058 -0.000) 0.058 2.696 ( 0.000 1.344 -0.000) 1.344 2.740 ( 0.000 0.959 0.000) 0.959 2.785 ( -0.000 -1.643 0.000) 1.643 2.796 ( 0.000 -1.447 0.000) 1.447 3.012 ( 0.000 2.280 0.000) 2.280 3.074 ( -0.000 1.361 -0.000) 1.361 3.099 ( -0.000 0.299 0.000) 0.299 3.144 ( -0.000 1.169 -0.000) 1.169 3.165 ( 0.000 0.341 -0.000) 0.341 3.170 ( -0.000 0.620 -0.000) 0.620 3.189 ( 0.000 0.605 0.000) 0.605 3.220 ( -0.000 -0.533 0.000) 0.533 3.233 ( 0.000 0.606 -0.000) 0.606 3.259 ( 0.000 -0.862 0.000) 0.862 3.351 ( 0.000 1.316 -0.000) 1.316 3.412 ( 0.000 1.920 -0.000) 1.920 3.456 ( 0.000 1.094 0.000) 1.094 3.515 ( 0.000 3.434 0.000) 3.434 3.516 ( -0.000 -1.441 -0.000) 1.441 3.578 ( 0.000 -0.638 -0.000) 0.638 3.597 ( -0.000 -1.192 0.000) 1.192 3.623 ( 0.000 -0.375 -0.000) 0.375 3.661 ( -0.000 -0.690 0.000) 0.690 3.676 ( 0.000 0.265 0.000) 0.265 3.694 ( 0.000 -0.255 0.000) 0.255 3.722 ( -0.000 -2.721 0.000) 2.721 3.826 ( 0.000 -1.472 -0.000) 1.472 3.842 ( -0.000 0.746 0.000) 0.746 3.872 ( -0.000 -2.439 0.000) 2.439 3.918 ( 0.000 -2.012 0.000) 2.012 3.948 ( 0.000 -0.169 -0.000) 0.169 3.996 ( 0.000 -0.916 -0.000) 0.916 4.097 ( -0.000 2.101 0.000) 2.101 4.097 ( 0.000 1.470 -0.000) 1.470 4.153 ( -0.000 2.573 0.000) 2.573 4.164 ( 0.000 0.424 -0.000) 0.424 4.205 ( 0.000 -2.074 -0.000) 2.074 4.209 ( -0.000 2.109 0.000) 2.109 4.236 ( 0.000 1.820 0.000) 1.820 4.397 ( 0.000 -5.280 0.000) 5.280 4.499 ( 0.000 0.220 0.000) 0.220 4.507 ( -0.000 -0.026 0.000) 0.026 4.580 ( -0.000 1.231 -0.000) 1.231 4.608 ( -0.000 -0.797 0.000) 0.797 4.644 ( 0.000 0.036 -0.000) 0.036 4.650 ( 0.000 0.252 0.000) 0.252 4.694 ( 0.000 -0.186 0.000) 0.186 4.746 ( 0.000 -1.497 -0.000) 1.497 4.791 ( -0.000 2.002 0.000) 2.002 4.825 ( -0.000 1.096 0.000) 1.096 4.898 ( 0.000 -1.734 0.000) 1.734 4.901 ( -0.000 -1.492 -0.000) 1.492 4.909 ( 0.000 1.139 0.000) 1.139 4.966 ( -0.000 -1.066 0.000) 1.066 4.989 ( 0.000 0.313 -0.000) 0.313 5.028 ( -0.000 -2.013 0.000) 2.013 5.126 ( 0.000 2.729 -0.000) 2.729 5.148 ( 0.000 1.654 0.000) 1.654 5.157 ( -0.000 3.118 0.000) 3.118 5.181 ( 0.000 0.410 -0.000) 0.410 5.182 ( -0.000 0.240 0.000) 0.240 5.257 ( 0.000 -0.242 0.000) 0.242 5.298 ( -0.000 4.234 -0.000) 4.234 5.299 ( 0.000 3.869 0.000) 3.869 5.363 ( 0.000 -0.979 0.000) 0.979 5.411 ( -0.000 -1.214 -0.000) 1.214 5.432 ( 0.000 -1.935 0.000) 1.935 5.461 ( 0.000 -2.685 0.000) 2.685 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.000 -8.528 0.000) 8.528 0.928 ( 0.000 8.528 0.000) 8.528 0.985 ( 0.000 -8.927 0.000) 8.927 0.985 ( 0.000 8.927 0.000) 8.927 1.073 ( 0.000 -0.360 0.000) 0.360 1.073 ( 0.000 0.360 0.000) 0.360 1.088 ( 0.000 -5.666 0.000) 5.666 1.088 ( 0.000 5.666 0.000) 5.666 1.281 ( 0.000 -3.494 0.000) 3.494 1.281 ( 0.000 3.494 0.000) 3.494 1.408 ( 0.000 -0.369 0.000) 0.369 1.408 ( 0.000 0.369 0.000) 0.369 1.477 ( 0.000 -4.361 0.000) 4.361 1.477 ( 0.000 4.361 0.000) 4.361 1.552 ( 0.000 -3.882 0.000) 3.882 1.552 ( 0.000 3.882 0.000) 3.882 1.617 ( 0.000 -1.483 0.000) 1.483 1.617 ( 0.000 1.483 0.000) 1.483 1.701 ( 0.000 -0.700 0.000) 0.700 1.701 ( 0.000 0.700 0.000) 0.700 1.808 ( 0.000 -1.099 0.000) 1.099 1.808 ( 0.000 1.099 0.000) 1.099 1.911 ( 0.000 -5.782 0.000) 5.782 1.911 ( 0.000 5.782 0.000) 5.782 1.957 ( 0.000 -0.779 0.000) 0.779 1.957 ( 0.000 0.779 0.000) 0.779 2.038 ( 0.000 -1.452 0.000) 1.452 2.038 ( 0.000 1.452 0.000) 1.452 2.091 ( 0.000 -0.697 0.000) 0.697 2.091 ( 0.000 0.697 0.000) 0.697 2.133 ( 0.000 -1.012 0.000) 1.012 2.133 ( 0.000 1.012 0.000) 1.012 2.232 ( 0.000 -0.677 0.000) 0.677 2.232 ( 0.000 0.677 0.000) 0.677 2.460 ( 0.000 -1.659 0.000) 1.659 2.460 ( 0.000 1.659 0.000) 1.659 2.540 ( 0.000 -0.645 0.000) 0.645 2.540 ( 0.000 0.645 0.000) 0.645 2.601 ( 0.000 -0.708 0.000) 0.708 2.601 ( 0.000 0.708 0.000) 0.708 2.712 ( 0.000 -1.130 0.000) 1.130 2.712 ( 0.000 1.130 0.000) 1.130 2.810 ( 0.000 -0.160 0.000) 0.160 2.810 ( 0.000 0.160 0.000) 0.160 3.033 ( 0.000 -0.088 0.000) 0.088 3.033 ( 0.000 0.088 0.000) 0.088 3.064 ( 0.000 -0.837 0.000) 0.837 3.064 ( 0.000 0.837 0.000) 0.837 3.225 ( 0.000 -2.313 0.000) 2.313 3.225 ( 0.000 2.313 0.000) 2.313 3.274 ( 0.000 -0.838 0.000) 0.838 3.274 ( 0.000 0.838 0.000) 0.838 3.309 ( 0.000 -2.739 0.000) 2.739 3.309 ( 0.000 2.739 0.000) 2.739 3.378 ( 0.000 -1.539 0.000) 1.539 3.378 ( 0.000 1.539 0.000) 1.539 3.445 ( 0.000 -0.392 0.000) 0.392 3.445 ( 0.000 0.392 0.000) 0.392 3.475 ( 0.000 -0.008 0.000) 0.008 3.475 ( 0.000 0.008 0.000) 0.008 3.541 ( 0.000 -1.998 0.000) 1.998 3.541 ( 0.000 1.998 0.000) 1.998 3.624 ( 0.000 -1.137 0.000) 1.137 3.624 ( 0.000 1.137 0.000) 1.137 3.802 ( 0.000 -3.543 0.000) 3.543 3.802 ( 0.000 3.543 0.000) 3.543 3.848 ( 0.000 -2.793 0.000) 2.793 3.848 ( 0.000 2.793 0.000) 2.793 3.930 ( 0.000 -3.990 0.000) 3.990 3.930 ( 0.000 3.990 0.000) 3.990 4.049 ( 0.000 -2.200 0.000) 2.200 4.049 ( 0.000 2.200 0.000) 2.200 4.154 ( 0.000 -0.114 0.000) 0.114 4.154 ( 0.000 0.114 0.000) 0.114 4.187 ( 0.000 -0.535 0.000) 0.535 4.187 ( 0.000 0.535 0.000) 0.535 4.297 ( 0.000 -3.692 0.000) 3.692 4.297 ( 0.000 3.692 0.000) 3.692 4.337 ( 0.000 -0.026 0.000) 0.026 4.337 ( 0.000 0.026 0.000) 0.026 4.494 ( 0.000 -2.000 0.000) 2.000 4.494 ( 0.000 2.000 0.000) 2.000 4.560 ( 0.000 -1.264 0.000) 1.264 4.560 ( 0.000 1.264 0.000) 1.264 4.671 ( 0.000 -0.861 0.000) 0.861 4.671 ( 0.000 0.861 0.000) 0.861 4.730 ( 0.000 -0.031 0.000) 0.031 4.730 ( 0.000 0.031 0.000) 0.031 4.834 ( 0.000 -0.515 0.000) 0.515 4.834 ( 0.000 0.515 0.000) 0.515 4.911 ( 0.000 -0.394 0.000) 0.394 4.911 ( 0.000 0.394 0.000) 0.394 4.950 ( 0.000 -2.151 0.000) 2.151 4.950 ( 0.000 2.151 0.000) 2.151 5.044 ( 0.000 -1.133 0.000) 1.133 5.044 ( 0.000 1.133 0.000) 1.133 5.102 ( 0.000 -0.684 0.000) 0.684 5.102 ( 0.000 0.684 0.000) 0.684 5.137 ( 0.000 -0.765 0.000) 0.765 5.137 ( 0.000 0.765 0.000) 0.765 5.195 ( 0.000 -0.649 0.000) 0.649 5.195 ( 0.000 0.649 0.000) 0.649 5.315 ( 0.000 -0.253 0.000) 0.253 5.315 ( 0.000 0.253 0.000) 0.253 5.318 ( 0.000 -0.148 0.000) 0.148 5.318 ( 0.000 0.148 0.000) 0.148 5.464 ( 0.000 -1.693 0.000) 1.693 5.464 ( 0.000 1.693 0.000) 1.693 ======================= Grid point 23 (14/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 1.159 -2.995 0.327) 3.228 0.934 ( 1.159 2.995 0.327) 3.228 1.030 ( 3.134 -4.125 1.826) 5.493 1.030 ( 3.134 4.125 1.826) 5.493 1.102 ( 3.592 -6.537 0.463) 7.473 1.102 ( 3.592 6.537 0.463) 7.473 1.130 ( 2.871 -2.381 1.226) 3.926 1.130 ( 2.871 2.381 1.226) 3.926 1.315 ( 0.585 -1.516 0.745) 1.787 1.315 ( 0.585 1.516 0.745) 1.787 1.380 ( -0.679 -0.866 -0.392) 1.168 1.380 ( -0.679 0.866 -0.392) 1.168 1.457 ( 1.900 -1.243 -1.956) 2.997 1.457 ( 1.900 1.243 -1.956) 2.997 1.596 ( 0.005 -2.607 1.520) 3.018 1.596 ( 0.005 2.607 1.520) 3.018 1.639 ( -0.456 -3.719 0.259) 3.756 1.639 ( -0.456 3.719 0.259) 3.756 1.692 ( -0.017 -0.960 -1.632) 1.893 1.692 ( -0.017 0.960 -1.632) 1.893 1.794 ( -0.534 -1.945 2.399) 3.135 1.794 ( -0.534 1.945 2.399) 3.135 1.915 ( -2.527 -3.371 1.555) 4.491 1.915 ( -2.527 3.371 1.555) 4.491 1.928 ( 1.015 -3.001 -0.200) 3.174 1.928 ( 1.015 3.001 -0.200) 3.174 2.014 ( -0.767 -0.596 -1.823) 2.065 2.014 ( -0.767 0.596 -1.823) 2.065 2.076 ( 1.661 -1.236 -0.869) 2.246 2.076 ( 1.661 1.236 -0.869) 2.246 2.181 ( 2.357 -2.098 -1.955) 3.712 2.181 ( 2.357 2.098 -1.955) 3.712 2.291 ( 3.243 -0.590 2.678) 4.247 2.291 ( 3.243 0.590 2.678) 4.247 2.441 ( -0.558 -1.919 -1.964) 2.802 2.441 ( -0.558 1.919 -1.964) 2.802 2.538 ( -0.856 -0.610 -1.184) 1.583 2.538 ( -0.856 0.610 -1.184) 1.583 2.559 ( -2.589 -0.753 1.389) 3.033 2.559 ( -2.589 0.753 1.389) 3.033 2.738 ( 1.167 -1.295 0.464) 1.804 2.738 ( 1.167 1.295 0.464) 1.804 2.797 ( -0.984 -0.740 -0.477) 1.321 2.797 ( -0.984 0.740 -0.477) 1.321 3.037 ( 0.442 -1.277 0.326) 1.390 3.037 ( 0.442 1.277 0.326) 1.390 3.074 ( 1.842 -0.488 -0.851) 2.087 3.074 ( 1.842 0.488 -0.851) 2.087 3.194 ( -1.844 -1.879 -0.905) 2.783 3.194 ( -1.844 1.879 -0.905) 2.783 3.241 ( -2.076 -2.646 0.364) 3.382 3.241 ( -2.076 2.646 0.364) 3.382 3.301 ( -1.706 -2.859 -0.668) 3.396 3.301 ( -1.706 2.859 -0.668) 3.396 3.384 ( 1.792 -1.400 0.277) 2.291 3.384 ( 1.792 1.400 0.277) 2.291 3.472 ( 1.588 -2.605 -0.655) 3.121 3.472 ( 1.588 2.605 -0.655) 3.121 3.504 ( -0.505 -3.258 0.021) 3.297 3.504 ( -0.505 3.258 0.021) 3.297 3.550 ( 2.544 -0.950 2.072) 3.415 3.550 ( 2.544 0.950 2.072) 3.415 3.625 ( -0.705 -1.221 0.894) 1.670 3.625 ( -0.705 1.221 0.894) 1.670 3.783 ( 0.157 -0.614 -4.156) 4.204 3.783 ( 0.157 0.614 -4.156) 4.204 3.846 ( -0.037 -2.083 0.835) 2.244 3.846 ( -0.037 2.083 0.835) 2.244 3.904 ( -1.286 -2.433 0.941) 2.908 3.904 ( -1.286 2.433 0.941) 2.908 4.067 ( -3.797 -1.659 0.697) 4.202 4.067 ( -3.797 1.659 0.697) 4.202 4.118 ( -0.292 -0.429 1.684) 1.762 4.118 ( -0.292 0.429 1.684) 1.762 4.180 ( -1.055 -1.200 -0.383) 1.643 4.180 ( -1.055 1.200 -0.383) 1.643 4.267 ( -0.899 -1.984 -1.945) 2.920 4.267 ( -0.899 1.984 -1.945) 2.920 4.365 ( -1.969 -1.460 2.833) 3.746 4.365 ( -1.969 1.460 2.833) 3.746 4.513 ( 2.592 -1.149 0.062) 2.835 4.513 ( 2.592 1.149 0.062) 2.835 4.549 ( 0.327 -0.987 -2.092) 2.336 4.549 ( 0.327 0.987 -2.092) 2.336 4.667 ( -0.666 -1.222 -0.246) 1.413 4.667 ( -0.666 1.222 -0.246) 1.413 4.718 ( -0.489 -0.425 -0.989) 1.182 4.718 ( -0.489 0.425 -0.989) 1.182 4.840 ( -0.555 -2.137 1.476) 2.656 4.840 ( -0.555 2.137 1.476) 2.656 4.907 ( -1.734 -0.664 0.548) 1.936 4.907 ( -1.734 0.664 0.548) 1.936 4.934 ( -0.327 -0.316 1.731) 1.789 4.934 ( -0.327 0.316 1.731) 1.789 5.029 ( -1.212 -0.201 -1.095) 1.646 5.029 ( -1.212 0.201 -1.095) 1.646 5.091 ( 0.874 -0.856 -0.027) 1.224 5.091 ( 0.874 0.856 -0.027) 1.224 5.173 ( 1.632 -0.342 -0.456) 1.729 5.173 ( 1.632 0.342 -0.456) 1.729 5.215 ( 1.149 -1.171 0.143) 1.647 5.215 ( 1.149 1.171 0.143) 1.647 5.315 ( 1.049 -0.607 -0.448) 1.292 5.315 ( 1.049 0.607 -0.448) 1.292 5.331 ( 0.533 -0.415 1.175) 1.355 5.331 ( 0.533 0.415 1.175) 1.355 5.452 ( -0.376 -2.626 -1.364) 2.983 5.452 ( -0.376 2.626 -1.364) 2.983 ======================= Grid point 25 (15/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 2.036 -3.520 2.134) 4.592 0.985 ( 2.036 3.520 2.134) 4.592 1.117 ( 3.426 -2.617 1.761) 4.657 1.117 ( 3.426 2.617 1.761) 4.657 1.174 ( 2.487 -5.933 -1.538) 6.615 1.174 ( 2.487 5.933 -1.538) 6.615 1.205 ( 4.680 -7.778 2.639) 9.453 1.205 ( 4.680 7.778 2.639) 9.453 1.323 ( 0.595 -1.384 -1.805) 2.351 1.323 ( 0.595 1.384 -1.805) 2.351 1.380 ( 0.172 -2.101 0.161) 2.114 1.380 ( 0.173 2.101 0.161) 2.114 1.479 ( 0.755 -3.217 0.504) 3.342 1.479 ( 0.755 3.217 0.504) 3.342 1.557 ( -4.478 -4.175 2.418) 6.582 1.557 ( -4.478 4.175 2.418) 6.582 1.610 ( 0.938 -1.862 -2.793) 3.485 1.610 ( 0.938 1.862 -2.793) 3.485 1.695 ( 0.646 -1.958 -0.179) 2.069 1.695 ( 0.646 1.958 -0.179) 2.069 1.791 ( -2.016 -3.883 0.069) 4.376 1.791 ( -2.016 3.883 0.069) 4.376 1.914 ( -2.351 -1.005 -0.021) 2.557 1.914 ( -2.351 1.006 -0.021) 2.557 1.963 ( 2.332 -0.638 0.889) 2.576 1.963 ( 2.332 0.638 0.889) 2.576 2.028 ( 5.286 -1.395 1.676) 5.718 2.028 ( 5.286 1.395 1.676) 5.718 2.107 ( 0.838 -1.741 0.737) 2.068 2.107 ( 0.838 1.741 0.737) 2.068 2.196 ( 0.849 -1.440 -1.812) 2.465 2.196 ( 0.849 1.440 -1.812) 2.465 2.314 ( -0.567 -0.502 -3.077) 3.169 2.314 ( -0.567 0.502 -3.077) 3.169 2.411 ( -0.810 -0.984 -0.095) 1.278 2.411 ( -0.810 0.984 -0.095) 1.278 2.492 ( -2.001 -1.297 0.659) 2.474 2.492 ( -2.001 1.297 0.659) 2.474 2.573 ( 0.748 -0.746 1.144) 1.557 2.573 ( 0.748 0.746 1.144) 1.557 2.745 ( 0.119 -1.304 -0.777) 1.522 2.745 ( 0.119 1.304 -0.777) 1.522 2.773 ( -0.829 -1.205 -0.282) 1.490 2.773 ( -0.829 1.205 -0.282) 1.490 3.052 ( 0.233 -2.097 0.600) 2.194 3.052 ( 0.233 2.097 0.600) 2.194 3.111 ( 3.132 -0.411 -1.568) 3.526 3.111 ( 3.132 0.411 -1.568) 3.526 3.172 ( -0.340 -1.940 1.286) 2.352 3.172 ( -0.340 1.940 1.286) 2.352 3.228 ( -1.138 -0.850 2.497) 2.873 3.228 ( -1.138 0.851 2.497) 2.873 3.242 ( -2.848 -1.526 -1.039) 3.394 3.242 ( -2.848 1.526 -1.039) 3.394 3.423 ( 0.019 -1.231 -0.020) 1.232 3.423 ( 0.019 1.231 -0.020) 1.232 3.460 ( -0.537 -0.869 -0.341) 1.077 3.460 ( -0.537 0.869 -0.341) 1.077 3.520 ( 3.215 -1.306 -0.174) 3.475 3.520 ( 3.215 1.306 -0.174) 3.475 3.600 ( 1.876 -1.660 -0.920) 2.669 3.600 ( 1.876 1.660 -0.920) 2.669 3.644 ( 0.916 -2.893 1.779) 3.517 3.644 ( 0.916 2.893 1.779) 3.517 3.727 ( -0.465 -0.377 -4.140) 4.184 3.727 ( -0.465 0.377 -4.140) 4.184 3.864 ( -1.798 -2.035 -1.119) 2.937 3.864 ( -1.798 2.035 -1.119) 2.937 3.883 ( -1.624 -2.501 2.050) 3.618 3.883 ( -1.624 2.501 2.050) 3.618 3.984 ( -3.892 -1.568 1.748) 4.545 3.984 ( -3.892 1.568 1.748) 4.545 4.125 ( -0.847 -1.226 -0.445) 1.555 4.125 ( -0.847 1.226 -0.445) 1.555 4.175 ( -0.169 -0.969 1.866) 2.110 4.175 ( -0.169 0.969 1.866) 2.110 4.227 ( -0.670 -1.285 -1.906) 2.395 4.227 ( -0.670 1.285 -1.906) 2.395 4.321 ( -2.822 -2.127 -0.429) 3.560 4.321 ( -2.822 2.127 -0.429) 3.560 4.514 ( -0.487 -0.369 -0.987) 1.161 4.514 ( -0.487 0.369 -0.987) 1.161 4.594 ( 3.174 -0.955 0.740) 3.396 4.594 ( 3.174 0.955 0.740) 3.396 4.633 ( -1.703 -0.880 -0.747) 2.057 4.633 ( -1.703 0.880 -0.747) 2.057 4.707 ( 0.126 -1.102 -0.218) 1.131 4.707 ( 0.126 1.102 -0.218) 1.131 4.835 ( -0.662 -1.182 0.530) 1.455 4.835 ( -0.662 1.182 0.530) 1.455 4.903 ( -0.884 -2.111 0.107) 2.291 4.903 ( -0.884 2.111 0.107) 2.291 4.935 ( -1.159 -1.024 0.999) 1.841 4.935 ( -1.159 1.024 0.999) 1.841 5.002 ( -0.861 -0.309 0.766) 1.193 5.002 ( -0.861 0.309 0.766) 1.193 5.129 ( 2.305 -0.684 0.912) 2.571 5.129 ( 2.305 0.684 0.912) 2.571 5.179 ( 0.312 -1.117 -0.938) 1.492 5.179 ( 0.312 1.117 -0.938) 1.492 5.224 ( 0.677 -2.192 -0.728) 2.406 5.224 ( 0.677 2.192 -0.728) 2.406 5.343 ( 1.793 -0.897 0.037) 2.005 5.343 ( 1.793 0.897 0.037) 2.005 5.361 ( 0.678 -1.602 1.666) 2.409 5.361 ( 0.678 1.602 1.666) 2.409 5.424 ( -0.693 -3.343 -1.773) 3.847 5.424 ( -0.693 3.343 -1.773) 3.847 ======================= Grid point 27 (16/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 0.000 -3.052 0.000) 3.052 1.020 ( 0.000 3.052 0.000) 3.052 1.153 ( -0.000 -1.453 -0.000) 1.453 1.153 ( 0.000 1.453 0.000) 1.453 1.214 ( -0.000 -2.869 0.000) 2.869 1.214 ( -0.000 2.869 0.000) 2.869 1.262 ( 0.000 -0.739 0.000) 0.739 1.262 ( 0.000 0.739 0.000) 0.739 1.310 ( 0.000 -4.892 -0.000) 4.892 1.310 ( 0.000 4.892 -0.000) 4.892 1.378 ( 0.000 -0.132 0.000) 0.132 1.378 ( 0.000 0.132 -0.000) 0.132 1.487 ( 0.000 -3.144 -0.000) 3.144 1.487 ( 0.000 3.144 0.000) 3.144 1.538 ( 0.000 -0.128 0.000) 0.128 1.538 ( 0.000 0.128 0.000) 0.128 1.616 ( 0.000 -1.872 0.000) 1.872 1.616 ( 0.000 1.872 0.000) 1.872 1.681 ( 0.000 -2.837 -0.000) 2.837 1.681 ( -0.000 2.837 0.000) 2.837 1.782 ( 0.000 -3.179 0.000) 3.179 1.782 ( 0.000 3.179 0.000) 3.179 1.867 ( 0.000 -0.606 0.000) 0.606 1.867 ( 0.000 0.606 0.000) 0.606 2.053 ( -0.000 -1.241 -0.000) 1.241 2.053 ( 0.000 1.241 -0.000) 1.241 2.061 ( 0.000 -1.196 0.000) 1.196 2.061 ( 0.000 1.196 0.000) 1.196 2.114 ( 0.000 -0.509 0.000) 0.509 2.114 ( 0.000 0.509 0.000) 0.509 2.184 ( 0.000 -0.454 -0.000) 0.454 2.184 ( 0.000 0.454 0.000) 0.454 2.276 ( 0.000 -0.703 0.000) 0.703 2.276 ( 0.000 0.703 0.000) 0.703 2.411 ( -0.000 -2.805 0.000) 2.805 2.411 ( 0.000 2.805 -0.000) 2.805 2.481 ( 0.000 -1.372 0.000) 1.372 2.481 ( 0.000 1.372 0.000) 1.372 2.586 ( 0.000 -0.133 0.000) 0.133 2.586 ( 0.000 0.133 0.000) 0.133 2.738 ( 0.000 -2.553 0.000) 2.553 2.738 ( 0.000 2.553 -0.000) 2.553 2.766 ( 0.000 -1.498 0.000) 1.498 2.766 ( 0.000 1.498 0.000) 1.498 3.056 ( 0.000 -1.920 0.000) 1.920 3.056 ( 0.000 1.920 0.000) 1.920 3.137 ( -0.000 -1.678 -0.000) 1.678 3.137 ( 0.000 1.678 -0.000) 1.678 3.176 ( 0.000 -0.318 -0.000) 0.318 3.176 ( 0.000 0.318 -0.000) 0.318 3.208 ( 0.000 -1.253 0.000) 1.253 3.208 ( -0.000 1.253 0.000) 1.253 3.242 ( 0.000 -0.194 0.000) 0.194 3.242 ( 0.000 0.194 0.000) 0.194 3.406 ( 0.000 -3.580 0.000) 3.580 3.406 ( 0.000 3.580 -0.000) 3.580 3.460 ( 0.000 -2.939 0.000) 2.939 3.460 ( 0.000 2.939 -0.000) 2.939 3.569 ( 0.000 -1.046 -0.000) 1.046 3.569 ( 0.000 1.046 0.000) 1.046 3.613 ( 0.000 -0.714 0.000) 0.714 3.613 ( -0.000 0.714 0.000) 0.714 3.661 ( 0.000 -1.483 0.000) 1.483 3.661 ( 0.000 1.483 0.000) 1.483 3.698 ( 0.000 -1.656 -0.000) 1.656 3.698 ( 0.000 1.656 -0.000) 1.656 3.817 ( 0.000 -0.826 0.000) 0.826 3.817 ( 0.000 0.826 -0.000) 0.826 3.866 ( 0.000 -1.571 0.000) 1.571 3.866 ( -0.000 1.571 0.000) 1.571 3.971 ( -0.000 -1.386 0.000) 1.386 3.971 ( 0.000 1.386 0.000) 1.386 4.114 ( 0.000 -0.068 0.000) 0.068 4.114 ( 0.000 0.068 0.000) 0.068 4.175 ( 0.000 -0.733 0.000) 0.733 4.175 ( 0.000 0.733 0.000) 0.733 4.217 ( 0.000 -1.449 0.000) 1.449 4.217 ( 0.000 1.449 0.000) 1.449 4.290 ( 0.000 -4.518 -0.000) 4.518 4.290 ( 0.000 4.518 0.000) 4.518 4.507 ( 0.000 -0.316 0.000) 0.316 4.507 ( -0.000 0.316 0.000) 0.316 4.596 ( 0.000 -0.391 0.000) 0.391 4.596 ( 0.000 0.391 0.000) 0.391 4.647 ( 0.000 -0.424 0.000) 0.424 4.647 ( 0.000 0.424 0.000) 0.424 4.709 ( 0.000 -1.627 0.000) 1.627 4.709 ( 0.000 1.627 -0.000) 1.627 4.836 ( 0.000 -1.364 0.000) 1.364 4.836 ( 0.000 1.364 0.000) 1.364 4.866 ( -0.000 -0.034 -0.000) 0.034 4.866 ( 0.000 0.034 0.000) 0.034 4.942 ( 0.000 -1.440 -0.000) 1.440 4.942 ( 0.000 1.440 0.000) 1.440 5.000 ( 0.000 -0.789 0.000) 0.789 5.000 ( 0.000 0.789 0.000) 0.789 5.165 ( 0.000 -1.402 0.000) 1.402 5.165 ( 0.000 1.402 0.000) 1.402 5.174 ( -0.000 -0.694 -0.000) 0.694 5.174 ( -0.000 0.694 -0.000) 0.694 5.228 ( 0.000 -2.809 0.000) 2.809 5.228 ( 0.000 2.809 0.000) 2.809 5.366 ( 0.000 -0.745 0.000) 0.745 5.366 ( 0.000 0.745 0.000) 0.745 5.380 ( 0.000 -2.997 -0.000) 2.997 5.380 ( 0.000 2.997 0.000) 2.997 5.399 ( 0.000 -2.177 0.000) 2.177 5.399 ( -0.000 2.177 -0.000) 2.177 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 0.420 0.000 16.163) 16.168 0.477 ( -0.603 0.000 18.781) 18.791 0.720 ( 4.239 0.000 14.624) 15.226 0.756 ( -1.480 0.000 -0.015) 1.480 0.874 ( -1.100 0.000 -13.432) 13.477 1.188 ( 3.717 0.000 -7.851) 8.686 1.255 ( -0.327 0.000 5.964) 5.973 1.319 ( -1.393 0.000 -0.455) 1.465 1.365 ( -1.596 0.000 2.833) 3.252 1.372 ( -1.829 0.000 1.265) 2.224 1.467 ( 2.552 0.000 -2.063) 3.282 1.514 ( 0.837 0.000 -2.915) 3.033 1.587 ( 0.022 0.000 -0.011) 0.025 1.638 ( 0.901 0.000 -3.464) 3.579 1.679 ( 1.205 0.000 -1.955) 2.296 1.690 ( -0.647 0.000 5.178) 5.218 1.721 ( -1.927 0.000 -3.256) 3.783 1.763 ( 2.469 0.000 1.430) 2.853 1.807 ( -0.899 0.000 -0.541) 1.049 1.816 ( -3.695 0.000 -1.650) 4.047 1.851 ( -1.172 0.000 -3.055) 3.272 1.871 ( 0.553 0.000 -1.869) 1.949 1.929 ( 2.221 0.000 -0.197) 2.229 1.965 ( -1.586 0.000 -0.015) 1.586 1.966 ( -2.297 0.000 1.267) 2.623 1.991 ( -1.648 0.000 -2.186) 2.738 2.046 ( -0.691 0.000 -1.654) 1.792 2.056 ( 5.426 0.000 0.731) 5.475 2.098 ( 3.664 0.000 0.198) 3.669 2.146 ( 0.757 0.000 2.652) 2.758 2.212 ( -0.038 0.000 0.650) 0.651 2.268 ( -1.886 0.000 -0.452) 1.940 2.275 ( 1.330 0.000 -1.508) 2.010 2.297 ( 0.326 0.000 -4.273) 4.286 2.318 ( 0.275 0.000 2.794) 2.808 2.363 ( -0.353 0.000 -1.036) 1.094 2.527 ( -2.469 0.000 4.514) 5.145 2.601 ( 1.582 0.000 -1.559) 2.221 2.610 ( -2.016 0.000 0.450) 2.065 2.623 ( 0.488 0.000 -0.430) 0.650 2.691 ( 0.580 0.000 2.998) 3.054 2.762 ( -0.803 0.000 -2.564) 2.687 2.801 ( 0.278 0.000 -0.237) 0.366 2.803 ( -1.748 0.000 -1.212) 2.127 2.939 ( 0.594 0.000 -0.115) 0.605 2.956 ( -0.005 0.000 -0.765) 0.765 3.109 ( -1.573 0.000 0.333) 1.608 3.112 ( -0.715 0.000 3.411) 3.485 3.129 ( 1.757 0.000 -1.000) 2.022 3.181 ( -0.164 0.000 -2.727) 2.731 3.244 ( 1.165 0.000 0.890) 1.466 3.277 ( -1.307 0.000 -1.589) 2.057 3.353 ( 0.320 0.000 0.512) 0.604 3.367 ( 1.280 0.000 -0.540) 1.389 3.418 ( 1.171 0.000 2.257) 2.542 3.429 ( -3.835 0.000 0.296) 3.846 3.437 ( 2.279 0.000 0.320) 2.302 3.465 ( 3.598 0.000 0.974) 3.727 3.509 ( 0.299 0.000 -1.176) 1.214 3.543 ( -6.394 0.000 -1.969) 6.690 3.572 ( 1.897 0.000 0.087) 1.899 3.572 ( 0.027 0.000 -0.361) 0.362 3.648 ( 0.070 0.000 2.372) 2.373 3.666 ( 0.297 0.000 1.296) 1.330 3.772 ( 1.103 0.000 2.090) 2.363 3.822 ( -2.303 0.000 -1.986) 3.041 3.868 ( -0.597 0.000 1.918) 2.009 3.879 ( 1.392 0.000 1.114) 1.783 3.948 ( 0.366 0.000 -1.506) 1.550 3.965 ( -0.479 0.000 -1.403) 1.483 4.000 ( -0.021 0.000 -0.086) 0.089 4.011 ( 0.314 0.000 0.281) 0.422 4.031 ( -0.385 0.000 1.153) 1.216 4.091 ( 1.257 0.000 -3.344) 3.572 4.132 ( -2.144 0.000 0.346) 2.172 4.179 ( 1.485 0.000 -2.571) 2.969 4.230 ( 1.121 0.000 3.755) 3.919 4.270 ( 3.288 0.000 3.193) 4.583 4.298 ( 0.676 0.000 -2.359) 2.454 4.352 ( -4.406 0.000 -3.598) 5.688 4.494 ( 1.818 0.000 1.915) 2.641 4.515 ( -1.031 0.000 -0.132) 1.040 4.576 ( -1.419 0.000 0.301) 1.450 4.614 ( 0.361 0.000 -2.770) 2.794 4.616 ( 0.558 0.000 2.846) 2.900 4.672 ( 1.203 0.000 -2.032) 2.361 4.691 ( -0.262 0.000 2.489) 2.503 4.756 ( -2.747 0.000 -1.842) 3.307 4.837 ( -1.473 0.000 0.917) 1.735 4.852 ( 0.953 0.000 -0.014) 0.953 4.893 ( 1.064 0.000 0.593) 1.218 4.914 ( -0.006 0.000 4.851) 4.851 4.929 ( 0.501 0.000 -2.192) 2.249 4.951 ( -0.090 0.000 1.901) 1.903 4.961 ( 1.424 0.000 0.073) 1.426 5.045 ( -1.559 0.000 -3.949) 4.246 5.062 ( 0.852 0.000 0.792) 1.163 5.098 ( 0.706 0.000 -2.705) 2.795 5.100 ( 2.279 0.000 2.285) 3.227 5.146 ( -1.979 0.000 -1.255) 2.343 5.149 ( 1.576 0.000 2.385) 2.859 5.189 ( 0.807 0.000 3.250) 3.348 5.203 ( -1.335 0.000 -2.086) 2.477 5.253 ( -1.184 0.000 0.935) 1.508 5.255 ( -2.273 0.000 -2.295) 3.230 5.286 ( 1.955 0.000 -1.321) 2.360 5.316 ( -1.601 0.000 2.883) 3.298 5.383 ( 1.749 0.000 -2.726) 3.239 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 9.423 0.000 -9.214) 13.179 0.645 ( 9.583 0.000 11.499) 14.968 0.714 ( 2.279 0.000 -14.053) 14.237 0.730 ( 2.943 0.000 12.274) 12.622 1.104 ( 6.379 0.000 8.292) 10.462 1.114 ( 8.761 0.000 -17.304) 19.395 1.288 ( -2.809 0.000 0.247) 2.820 1.295 ( -1.411 0.000 4.990) 5.185 1.348 ( -4.355 0.000 2.134) 4.849 1.352 ( -3.042 0.000 0.663) 3.114 1.463 ( 2.567 0.000 -1.495) 2.971 1.490 ( 3.036 0.000 -2.850) 4.164 1.582 ( -2.577 0.000 4.152) 4.886 1.634 ( -3.215 0.000 -4.706) 5.700 1.637 ( 0.333 0.000 -1.316) 1.358 1.658 ( -1.152 0.000 4.629) 4.771 1.708 ( -1.906 0.000 -0.477) 1.965 1.771 ( -3.584 0.000 -3.121) 4.752 1.807 ( 1.142 0.000 3.460) 3.643 1.824 ( -3.778 0.000 -0.612) 3.827 1.848 ( 2.713 0.000 0.966) 2.880 1.872 ( 2.752 0.000 2.735) 3.880 1.898 ( 2.490 0.000 0.360) 2.516 1.936 ( 2.953 0.000 1.133) 3.163 2.005 ( 0.967 0.000 0.845) 1.285 2.012 ( 0.996 0.000 0.213) 1.018 2.050 ( 2.487 0.000 -0.536) 2.544 2.097 ( 2.635 0.000 -2.250) 3.465 2.099 ( -0.933 0.000 -5.222) 5.304 2.207 ( 1.657 0.000 -3.892) 4.230 2.229 ( -0.910 0.000 1.297) 1.585 2.247 ( 1.907 0.000 -1.743) 2.583 2.252 ( -0.747 0.000 2.114) 2.242 2.288 ( 0.857 0.000 0.861) 1.214 2.347 ( -0.059 0.000 -1.437) 1.439 2.368 ( 2.404 0.000 1.800) 3.003 2.527 ( -2.794 0.000 3.370) 4.377 2.566 ( -3.395 0.000 1.251) 3.618 2.606 ( 1.170 0.000 -2.048) 2.359 2.615 ( -0.662 0.000 0.667) 0.940 2.712 ( -1.163 0.000 -2.593) 2.841 2.732 ( -0.649 0.000 2.525) 2.607 2.796 ( 0.593 0.000 0.128) 0.607 2.812 ( 0.810 0.000 1.219) 1.463 2.936 ( -0.749 0.000 -0.841) 1.126 2.960 ( 1.648 0.000 0.032) 1.649 3.101 ( 0.064 0.000 1.089) 1.091 3.141 ( -0.488 0.000 3.343) 3.379 3.148 ( -0.162 0.000 -2.083) 2.089 3.166 ( 2.938 0.000 -0.947) 3.087 3.218 ( -2.524 0.000 -0.938) 2.692 3.269 ( -0.082 0.000 1.028) 1.032 3.334 ( -4.154 0.000 0.572) 4.194 3.344 ( -3.174 0.000 -1.222) 3.401 3.365 ( -1.590 0.000 0.273) 1.613 3.393 ( -1.871 0.000 -0.356) 1.904 3.446 ( -2.291 0.000 -2.081) 3.095 3.471 ( -1.563 0.000 -0.179) 1.573 3.522 ( 3.582 0.000 -1.049) 3.732 3.548 ( -0.498 0.000 -0.406) 0.643 3.550 ( -0.396 0.000 2.223) 2.258 3.617 ( 3.513 0.000 0.288) 3.525 3.662 ( -0.777 0.000 -1.432) 1.629 3.675 ( 0.389 0.000 -0.186) 0.431 3.782 ( 0.089 0.000 -0.862) 0.867 3.825 ( 1.385 0.000 2.797) 3.121 3.847 ( -2.263 0.000 1.552) 2.744 3.878 ( -2.005 0.000 -1.274) 2.375 3.929 ( -1.329 0.000 -0.612) 1.463 3.936 ( -1.043 0.000 0.873) 1.360 3.993 ( -0.532 0.000 0.856) 1.008 4.003 ( -0.594 0.000 -0.515) 0.786 4.057 ( -0.603 0.000 -3.354) 3.407 4.057 ( 1.091 0.000 1.992) 2.271 4.142 ( 0.343 0.000 2.892) 2.913 4.199 ( -0.017 0.000 -0.727) 0.727 4.207 ( -1.756 0.000 -4.220) 4.571 4.221 ( -3.501 0.000 2.261) 4.168 4.269 ( -1.986 0.000 -3.843) 4.326 4.410 ( 5.656 0.000 4.129) 7.002 4.497 ( 0.253 0.000 -1.213) 1.239 4.550 ( 1.259 0.000 -0.988) 1.600 4.567 ( -0.918 0.000 2.028) 2.226 4.582 ( 0.150 0.000 0.389) 0.417 4.640 ( -0.552 0.000 1.144) 1.271 4.645 ( -0.499 0.000 -2.886) 2.929 4.722 ( -1.858 0.000 3.463) 3.930 4.738 ( 1.897 0.000 -1.214) 2.252 4.830 ( -1.878 0.000 0.838) 2.056 4.885 ( 0.397 0.000 0.794) 0.888 4.890 ( -2.116 0.000 1.434) 2.556 4.915 ( 2.685 0.000 -3.142) 4.133 4.919 ( 0.076 0.000 2.289) 2.291 4.946 ( -1.518 0.000 -3.707) 4.006 4.987 ( 0.694 0.000 -2.784) 2.869 5.025 ( 1.978 0.000 3.465) 3.990 5.037 ( -3.093 0.000 -2.986) 4.299 5.083 ( -1.595 0.000 -2.483) 2.951 5.084 ( 0.927 0.000 1.040) 1.393 5.134 ( -1.395 0.000 2.153) 2.565 5.173 ( 1.388 0.000 -1.562) 2.090 5.179 ( 0.223 0.000 1.685) 1.700 5.210 ( 0.205 0.000 -1.664) 1.677 5.257 ( 0.303 0.000 3.217) 3.231 5.305 ( 5.328 0.000 1.604) 5.564 5.343 ( 4.686 0.000 -0.835) 4.760 5.378 ( 4.015 0.000 0.289) 4.025 5.416 ( 4.326 0.000 -1.982) 4.759 ======================= Grid point 52 (19/40) ======================= q-point: ( 0.33 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 11.579 0.000 -8.835) 14.565 0.774 ( 14.195 0.000 -5.492) 15.221 0.901 ( 6.236 0.000 5.528) 8.333 0.930 ( 3.945 0.000 9.568) 10.350 1.117 ( -5.503 0.000 -2.390) 5.999 1.174 ( 9.400 0.000 -6.590) 11.479 1.190 ( -4.316 0.000 -0.699) 4.372 1.208 ( -3.649 0.000 -1.344) 3.888 1.304 ( -2.007 0.000 0.016) 2.007 1.365 ( -0.632 0.000 -3.619) 3.674 1.418 ( -4.474 0.000 -4.477) 6.329 1.515 ( 2.925 0.000 -0.315) 2.942 1.569 ( -2.963 0.000 -3.399) 4.509 1.578 ( 0.856 0.000 -1.234) 1.501 1.645 ( -2.184 0.000 3.204) 3.877 1.667 ( -1.430 0.000 -3.084) 3.399 1.689 ( 5.991 0.000 2.498) 6.491 1.729 ( -0.714 0.000 1.741) 1.882 1.827 ( -1.184 0.000 2.379) 2.657 1.860 ( 0.609 0.000 6.320) 6.349 1.901 ( -0.374 0.000 -0.111) 0.390 1.925 ( 2.619 0.000 1.432) 2.985 1.949 ( -0.231 0.000 -0.500) 0.551 1.978 ( 0.068 0.000 -1.191) 1.193 2.031 ( 0.555 0.000 -3.736) 3.777 2.036 ( 3.640 0.000 0.027) 3.640 2.051 ( 1.730 0.000 0.572) 1.822 2.128 ( 2.220 0.000 -0.623) 2.306 2.143 ( 3.809 0.000 4.865) 6.179 2.168 ( 1.239 0.000 -1.587) 2.013 2.208 ( -0.812 0.000 -0.938) 1.241 2.220 ( -3.134 0.000 0.838) 3.245 2.301 ( 0.503 0.000 0.089) 0.511 2.326 ( 1.291 0.000 0.726) 1.481 2.340 ( 1.633 0.000 0.010) 1.633 2.419 ( 1.410 0.000 -0.233) 1.430 2.501 ( -2.945 0.000 2.505) 3.866 2.519 ( -2.999 0.000 1.215) 3.236 2.596 ( 0.368 0.000 -2.404) 2.432 2.618 ( -1.208 0.000 0.784) 1.440 2.683 ( 0.368 0.000 0.012) 0.368 2.728 ( -0.771 0.000 1.265) 1.481 2.803 ( 0.340 0.000 -0.104) 0.356 2.834 ( -1.014 0.000 1.136) 1.523 2.936 ( 0.967 0.000 0.688) 1.186 2.995 ( 2.706 0.000 -0.588) 2.769 3.126 ( 0.127 0.000 -2.088) 2.092 3.134 ( 1.252 0.000 1.463) 1.926 3.140 ( -1.734 0.000 0.664) 1.857 3.196 ( 1.853 0.000 -1.924) 2.671 3.215 ( -0.617 0.000 3.190) 3.249 3.234 ( -3.937 0.000 0.001) 3.937 3.249 ( -3.679 0.000 -2.715) 4.572 3.283 ( -2.318 0.000 1.407) 2.712 3.305 ( -3.133 0.000 -0.112) 3.135 3.351 ( -0.540 0.000 -2.465) 2.524 3.407 ( -0.705 0.000 -1.213) 1.404 3.442 ( -1.799 0.000 0.026) 1.799 3.520 ( 0.927 0.000 0.370) 0.998 3.547 ( -0.896 0.000 0.983) 1.330 3.592 ( 2.302 0.000 0.474) 2.350 3.638 ( -0.054 0.000 0.639) 0.642 3.664 ( 0.032 0.000 -1.517) 1.518 3.674 ( 2.022 0.000 0.297) 2.043 3.774 ( -0.037 0.000 -2.622) 2.622 3.818 ( -2.669 0.000 0.240) 2.680 3.836 ( -0.832 0.000 -1.130) 1.403 3.867 ( -0.328 0.000 1.127) 1.174 3.907 ( -0.203 0.000 -1.960) 1.970 3.910 ( -0.565 0.000 0.766) 0.952 3.995 ( -0.662 0.000 1.301) 1.460 4.015 ( -0.526 0.000 2.262) 2.322 4.036 ( 0.859 0.000 1.662) 1.870 4.089 ( -1.922 0.000 1.875) 2.685 4.130 ( -2.199 0.000 -1.196) 2.503 4.153 ( -0.976 0.000 2.033) 2.255 4.155 ( -1.926 0.000 -3.167) 3.707 4.213 ( -1.086 0.000 2.499) 2.725 4.262 ( 3.201 0.000 0.658) 3.268 4.493 ( 1.050 0.000 -1.677) 1.979 4.522 ( -1.566 0.000 0.240) 1.584 4.540 ( 3.280 0.000 2.424) 4.079 4.573 ( -0.877 0.000 1.092) 1.401 4.607 ( 0.610 0.000 -1.142) 1.295 4.633 ( -1.153 0.000 0.809) 1.409 4.638 ( 2.127 0.000 -0.713) 2.243 4.668 ( -3.957 0.000 -0.811) 4.039 4.746 ( 1.058 0.000 -3.170) 3.342 4.790 ( -3.128 0.000 1.873) 3.646 4.849 ( -0.814 0.000 -3.030) 3.137 4.859 ( -1.953 0.000 0.976) 2.183 4.901 ( -0.111 0.000 -1.969) 1.972 4.950 ( 0.623 0.000 -2.929) 2.994 4.966 ( 1.785 0.000 0.953) 2.024 4.986 ( 2.329 0.000 2.137) 3.160 5.005 ( 1.082 0.000 1.021) 1.488 5.054 ( 0.374 0.000 -0.208) 0.428 5.073 ( 2.523 0.000 -0.942) 2.693 5.108 ( -0.035 0.000 0.339) 0.341 5.135 ( -1.636 0.000 2.731) 3.183 5.177 ( -1.107 0.000 -0.356) 1.163 5.200 ( 0.122 0.000 -1.512) 1.517 5.209 ( 2.290 0.000 0.718) 2.400 5.296 ( 0.756 0.000 1.231) 1.445 5.402 ( 3.788 0.000 -0.761) 3.864 5.408 ( 3.007 0.000 -0.917) 3.144 5.439 ( 1.862 0.000 1.325) 2.285 5.479 ( 3.300 0.000 -0.507) 3.338 ======================= Grid point 53 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -10.967 0.000 -1.789) 11.112 0.886 ( 13.550 0.000 -2.783) 13.832 0.964 ( -4.446 0.000 -0.565) 4.482 1.004 ( 6.869 0.000 -2.503) 7.310 1.051 ( -8.298 0.000 3.237) 8.907 1.097 ( 6.617 0.000 2.168) 6.963 1.158 ( -2.828 0.000 3.702) 4.659 1.239 ( -2.808 0.000 -1.761) 3.315 1.309 ( 0.146 0.000 -4.290) 4.293 1.319 ( 3.581 0.000 -6.271) 7.222 1.351 ( 6.518 0.000 0.740) 6.560 1.428 ( -6.867 0.000 -5.740) 8.950 1.566 ( -1.784 0.000 3.750) 4.153 1.618 ( 1.359 0.000 -1.038) 1.710 1.660 ( 2.916 0.000 1.020) 3.089 1.661 ( -2.636 0.000 -0.133) 2.640 1.687 ( -0.551 0.000 -0.101) 0.560 1.713 ( -0.580 0.000 -3.252) 3.303 1.854 ( -3.657 0.000 2.120) 4.227 1.872 ( 1.142 0.000 -1.045) 1.548 1.919 ( 0.587 0.000 4.994) 5.029 1.922 ( -0.280 0.000 -0.263) 0.384 1.971 ( 3.160 0.000 -2.151) 3.822 1.990 ( 1.139 0.000 2.657) 2.891 2.021 ( 1.056 0.000 -0.495) 1.166 2.032 ( -1.802 0.000 -3.987) 4.375 2.105 ( 2.361 0.000 1.342) 2.716 2.133 ( 0.231 0.000 -2.185) 2.197 2.176 ( -1.663 0.000 -0.018) 1.663 2.192 ( 0.648 0.000 0.520) 0.831 2.201 ( -2.308 0.000 3.019) 3.800 2.205 ( 0.645 0.000 -0.165) 0.666 2.326 ( 1.527 0.000 2.750) 3.145 2.341 ( -0.755 0.000 0.395) 0.852 2.385 ( 1.476 0.000 0.003) 1.476 2.404 ( -1.391 0.000 -2.181) 2.586 2.493 ( -1.502 0.000 2.878) 3.246 2.507 ( 0.502 0.000 2.117) 2.176 2.574 ( -1.852 0.000 -1.210) 2.212 2.580 ( 1.044 0.000 -2.257) 2.487 2.715 ( 1.181 0.000 2.083) 2.395 2.736 ( -1.103 0.000 0.947) 1.453 2.810 ( -1.057 0.000 -0.296) 1.098 2.814 ( 0.656 0.000 0.012) 0.657 2.977 ( 0.701 0.000 2.212) 2.320 3.033 ( 0.842 0.000 -1.638) 1.842 3.096 ( -2.392 0.000 -0.881) 2.549 3.110 ( 1.090 0.000 -1.641) 1.971 3.145 ( -1.296 0.000 1.864) 2.270 3.171 ( -1.143 0.000 -0.759) 1.372 3.171 ( -1.584 0.000 0.167) 1.593 3.215 ( 1.870 0.000 -1.719) 2.541 3.238 ( 2.669 0.000 0.967) 2.839 3.250 ( -2.152 0.000 -0.145) 2.156 3.334 ( -0.004 0.000 2.468) 2.468 3.346 ( 1.940 0.000 -0.766) 2.086 3.385 ( 1.462 0.000 -1.334) 1.979 3.410 ( -0.460 0.000 -1.597) 1.662 3.539 ( -1.868 0.000 2.120) 2.825 3.588 ( 3.110 0.000 3.138) 4.418 3.610 ( -0.481 0.000 -1.169) 1.264 3.662 ( 0.457 0.000 1.993) 2.045 3.673 ( 1.436 0.000 2.474) 2.860 3.699 ( -0.044 0.000 -0.840) 0.842 3.721 ( -1.111 0.000 -4.010) 4.161 3.775 ( -1.058 0.000 -4.816) 4.931 3.814 ( 1.447 0.000 1.218) 1.892 3.830 ( -3.361 0.000 -0.414) 3.386 3.898 ( -2.018 0.000 0.035) 2.018 3.908 ( 2.618 0.000 -0.896) 2.767 4.010 ( -1.734 0.000 1.619) 2.373 4.015 ( 1.068 0.000 1.383) 1.748 4.059 ( -1.867 0.000 0.478) 1.927 4.087 ( 1.909 0.000 -1.710) 2.563 4.111 ( 2.442 0.000 4.277) 4.925 4.142 ( -1.845 0.000 0.338) 1.876 4.164 ( 2.565 0.000 0.560) 2.626 4.194 ( -2.589 0.000 -0.533) 2.643 4.350 ( 2.813 0.000 3.962) 4.859 4.452 ( -2.785 0.000 -4.275) 5.102 4.517 ( 0.085 0.000 1.960) 1.962 4.555 ( -0.251 0.000 -0.370) 0.447 4.587 ( -0.355 0.000 2.481) 2.507 4.601 ( -0.968 0.000 -0.759) 1.230 4.611 ( 0.908 0.000 -1.075) 1.407 4.648 ( 0.041 0.000 -1.578) 1.578 4.654 ( 0.138 0.000 1.364) 1.371 4.712 ( 0.489 0.000 -4.086) 4.115 4.764 ( -2.264 0.000 2.246) 3.189 4.824 ( 1.526 0.000 -2.550) 2.972 4.853 ( -0.216 0.000 0.908) 0.934 4.881 ( 0.693 0.000 -1.961) 2.080 4.965 ( 2.207 0.000 0.224) 2.219 4.984 ( -2.291 0.000 -1.130) 2.555 5.024 ( 1.397 0.000 3.552) 3.817 5.060 ( 2.200 0.000 2.214) 3.121 5.078 ( 0.059 0.000 -0.493) 0.497 5.099 ( -0.556 0.000 -0.936) 1.089 5.104 ( -2.717 0.000 1.037) 2.908 5.111 ( 1.236 0.000 0.053) 1.237 5.149 ( -1.166 0.000 -0.190) 1.181 5.183 ( 0.802 0.000 -1.898) 2.061 5.254 ( 0.604 0.000 2.136) 2.220 5.292 ( -1.525 0.000 -0.776) 1.711 5.422 ( -0.282 0.000 -1.060) 1.096 5.424 ( -0.072 0.000 -1.029) 1.031 5.477 ( 0.504 0.000 1.482) 1.566 5.506 ( 0.502 0.000 -0.924) 1.052 ======================= Grid point 55 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -15.779 0.000 0.683) 15.794 0.716 ( -17.130 0.000 -0.432) 17.135 1.006 ( -7.325 0.000 -6.410) 9.734 1.038 ( 0.621 0.000 3.133) 3.194 1.085 ( -16.478 0.000 -1.412) 16.539 1.097 ( 7.767 0.000 -1.806) 7.975 1.158 ( -2.200 0.000 7.299) 7.623 1.192 ( 2.350 0.000 -2.154) 3.188 1.279 ( 8.980 0.000 -1.468) 9.099 1.287 ( 1.642 0.000 -0.116) 1.647 1.376 ( 5.149 0.000 -0.950) 5.236 1.482 ( 4.527 0.000 1.770) 4.861 1.560 ( -2.455 0.000 0.744) 2.565 1.566 ( -3.785 0.000 -1.423) 4.043 1.626 ( 0.737 0.000 1.026) 1.264 1.670 ( 1.118 0.000 0.580) 1.260 1.694 ( 0.981 0.000 0.545) 1.123 1.739 ( 1.402 0.000 0.245) 1.423 1.869 ( 0.663 0.000 1.538) 1.675 1.896 ( 1.317 0.000 0.715) 1.499 1.915 ( -3.661 0.000 -3.474) 5.047 1.948 ( 0.675 0.000 1.406) 1.560 1.949 ( -1.512 0.000 2.411) 2.846 1.980 ( -2.925 0.000 -2.567) 3.892 1.996 ( -1.486 0.000 0.664) 1.628 2.024 ( 1.736 0.000 -1.442) 2.257 2.099 ( -0.147 0.000 -3.426) 3.429 2.123 ( -1.071 0.000 0.083) 1.074 2.175 ( -1.900 0.000 0.443) 1.951 2.212 ( 3.267 0.000 -0.089) 3.268 2.222 ( 2.188 0.000 -1.245) 2.518 2.233 ( -0.106 0.000 0.499) 0.511 2.304 ( -3.067 0.000 1.217) 3.299 2.319 ( -2.156 0.000 0.520) 2.218 2.332 ( -3.159 0.000 -1.976) 3.726 2.406 ( 0.009 0.000 0.823) 0.823 2.511 ( -1.005 0.000 3.791) 3.922 2.558 ( 1.579 0.000 -1.263) 2.022 2.560 ( 2.460 0.000 -1.174) 2.726 2.587 ( 0.578 0.000 1.772) 1.864 2.699 ( -2.258 0.000 -0.674) 2.357 2.755 ( 0.994 0.000 0.049) 0.995 2.799 ( -0.443 0.000 0.285) 0.527 2.830 ( 1.573 0.000 1.092) 1.915 2.979 ( -1.526 0.000 -2.819) 3.206 2.979 ( -2.070 0.000 1.405) 2.501 3.072 ( -0.874 0.000 1.551) 1.780 3.141 ( 2.633 0.000 -0.006) 2.633 3.141 ( -1.803 0.000 2.730) 3.272 3.175 ( -0.030 0.000 -1.960) 1.960 3.203 ( 1.339 0.000 0.166) 1.349 3.220 ( 3.411 0.000 1.423) 3.696 3.254 ( 2.561 0.000 -0.163) 2.567 3.298 ( 2.794 0.000 0.044) 2.794 3.332 ( 1.312 0.000 -0.697) 1.485 3.359 ( -0.653 0.000 -1.867) 1.978 3.399 ( 3.018 0.000 -2.780) 4.103 3.420 ( 1.731 0.000 0.133) 1.736 3.535 ( -1.500 0.000 2.597) 3.000 3.572 ( -1.418 0.000 -0.855) 1.656 3.630 ( -1.694 0.000 -5.130) 5.403 3.662 ( 0.522 0.000 0.194) 0.557 3.663 ( -2.064 0.000 -1.316) 2.447 3.681 ( -1.375 0.000 1.831) 2.290 3.725 ( 0.438 0.000 -2.119) 2.163 3.753 ( 2.486 0.000 4.119) 4.811 3.791 ( -0.635 0.000 2.787) 2.859 3.874 ( 2.344 0.000 0.702) 2.447 3.878 ( 1.339 0.000 -0.430) 1.406 3.943 ( 0.928 0.000 -1.227) 1.538 4.016 ( 0.824 0.000 0.577) 1.006 4.055 ( 1.883 0.000 0.515) 1.953 4.063 ( 0.657 0.000 2.166) 2.263 4.103 ( -0.919 0.000 -1.339) 1.624 4.134 ( -1.315 0.000 -1.217) 1.792 4.137 ( 3.651 0.000 -1.472) 3.936 4.178 ( 2.067 0.000 -0.319) 2.091 4.235 ( 3.100 0.000 1.581) 3.480 4.328 ( -4.300 0.000 -4.658) 6.339 4.417 ( -0.917 0.000 4.525) 4.617 4.550 ( 0.183 0.000 -1.219) 1.233 4.574 ( -3.269 0.000 -1.105) 3.451 4.574 ( -1.342 0.000 0.856) 1.592 4.578 ( 3.082 0.000 0.538) 3.128 4.610 ( -1.101 0.000 2.256) 2.510 4.648 ( 1.966 0.000 0.217) 1.978 4.673 ( 0.040 0.000 1.959) 1.959 4.682 ( 1.147 0.000 -3.213) 3.411 4.777 ( 0.889 0.000 2.351) 2.513 4.832 ( 1.681 0.000 -1.635) 2.345 4.860 ( -0.295 0.000 1.139) 1.177 4.886 ( 2.079 0.000 -1.706) 2.689 4.923 ( -2.667 0.000 -0.178) 2.673 5.007 ( 1.055 0.000 0.345) 1.110 5.008 ( -4.348 0.000 -2.082) 4.821 5.047 ( -0.778 0.000 -2.367) 2.492 5.054 ( -1.182 0.000 0.407) 1.250 5.079 ( -2.374 0.000 -1.051) 2.596 5.100 ( 0.566 0.000 0.951) 1.107 5.147 ( 2.165 0.000 1.994) 2.943 5.156 ( 0.064 0.000 1.675) 1.676 5.194 ( 1.811 0.000 -1.775) 2.535 5.232 ( -3.546 0.000 -1.002) 3.685 5.280 ( -0.634 0.000 2.717) 2.790 5.378 ( -4.079 0.000 1.027) 4.206 5.390 ( -2.307 0.000 -0.654) 2.398 5.480 ( -1.625 0.000 -1.503) 2.214 5.487 ( -0.571 0.000 -0.308) 0.649 ======================= Grid point 56 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( -11.867 0.000 12.567) 17.285 0.410 ( -17.664 0.000 6.355) 18.772 0.644 ( -23.050 0.000 15.731) 27.907 0.927 ( -3.145 0.000 -9.261) 9.781 1.033 ( -1.038 0.000 -10.780) 10.830 1.115 ( 4.176 0.000 2.352) 4.793 1.202 ( -2.533 0.000 7.965) 8.358 1.328 ( 2.995 0.000 2.433) 3.859 1.345 ( 3.683 0.000 2.150) 4.265 1.383 ( 4.083 0.000 -2.477) 4.775 1.423 ( -2.675 0.000 2.182) 3.452 1.481 ( 0.300 0.000 -1.589) 1.617 1.567 ( 5.787 0.000 2.147) 6.172 1.576 ( 1.270 0.000 0.996) 1.614 1.659 ( 0.944 0.000 -3.161) 3.299 1.715 ( -1.548 0.000 -0.869) 1.775 1.718 ( 1.612 0.000 0.228) 1.628 1.733 ( 2.946 0.000 -0.330) 2.964 1.863 ( 1.192 0.000 4.418) 4.576 1.879 ( -1.943 0.000 -2.971) 3.550 1.905 ( -0.867 0.000 -1.530) 1.759 1.905 ( -1.313 0.000 -1.699) 2.147 1.951 ( -1.743 0.000 2.502) 3.049 1.968 ( -2.613 0.000 -2.833) 3.854 1.974 ( -0.631 0.000 -2.453) 2.533 1.995 ( -0.112 0.000 1.339) 1.344 2.043 ( -2.442 0.000 -1.885) 3.085 2.087 ( -2.583 0.000 0.062) 2.583 2.104 ( -3.118 0.000 -0.395) 3.143 2.129 ( -1.467 0.000 -4.363) 4.603 2.231 ( -0.086 0.000 -1.458) 1.461 2.277 ( 1.615 0.000 0.064) 1.616 2.278 ( -0.145 0.000 -0.828) 0.841 2.295 ( -1.401 0.000 2.871) 3.195 2.325 ( 0.444 0.000 -1.339) 1.411 2.391 ( -1.669 0.000 -0.195) 1.680 2.524 ( -2.624 0.000 4.478) 5.190 2.582 ( 2.468 0.000 -1.660) 2.974 2.592 ( 2.940 0.000 -0.806) 3.049 2.607 ( -0.569 0.000 2.223) 2.295 2.671 ( -0.619 0.000 0.841) 1.045 2.772 ( 1.768 0.000 -1.098) 2.081 2.797 ( -0.010 0.000 0.263) 0.263 2.867 ( 0.238 0.000 -1.949) 1.963 2.943 ( 0.104 0.000 -1.754) 1.757 2.960 ( -0.334 0.000 0.073) 0.342 3.087 ( -0.623 0.000 3.128) 3.190 3.133 ( -0.600 0.000 -1.434) 1.555 3.134 ( -1.883 0.000 1.610) 2.478 3.184 ( 2.028 0.000 -0.636) 2.126 3.249 ( -0.937 0.000 -2.591) 2.755 3.281 ( 3.269 0.000 3.092) 4.500 3.282 ( 1.839 0.000 -0.004) 1.839 3.336 ( 1.331 0.000 0.178) 1.343 3.362 ( 2.711 0.000 0.444) 2.747 3.384 ( 3.798 0.000 0.113) 3.800 3.424 ( 0.980 0.000 -0.492) 1.096 3.448 ( 0.393 0.000 1.529) 1.579 3.538 ( 0.524 0.000 -1.641) 1.723 3.552 ( 0.429 0.000 0.111) 0.443 3.563 ( -1.680 0.000 -1.805) 2.466 3.630 ( -0.111 0.000 2.186) 2.189 3.646 ( -0.917 0.000 -0.061) 0.919 3.660 ( -1.115 0.000 -0.891) 1.427 3.740 ( 0.200 0.000 1.464) 1.477 3.835 ( 1.770 0.000 2.510) 3.072 3.839 ( 1.255 0.000 2.101) 2.447 3.880 ( -0.988 0.000 -1.811) 2.063 3.930 ( 3.348 0.000 0.489) 3.383 3.935 ( 0.738 0.000 -0.839) 1.118 4.011 ( -0.791 0.000 -0.435) 0.903 4.039 ( -2.130 0.000 -4.412) 4.900 4.060 ( 0.913 0.000 -2.797) 2.942 4.124 ( -0.038 0.000 2.694) 2.694 4.140 ( -0.331 0.000 -3.730) 3.744 4.181 ( 3.789 0.000 3.400) 5.091 4.193 ( 0.440 0.000 -1.224) 1.300 4.217 ( -2.834 0.000 -2.123) 3.541 4.282 ( 2.922 0.000 -2.317) 3.729 4.438 ( -1.618 0.000 2.620) 3.079 4.486 ( -3.696 0.000 -0.949) 3.816 4.534 ( -0.665 0.000 -0.440) 0.797 4.579 ( -0.441 0.000 2.575) 2.612 4.598 ( -1.046 0.000 0.063) 1.048 4.610 ( 1.397 0.000 -0.133) 1.404 4.672 ( 1.213 0.000 -1.781) 2.154 4.686 ( -1.346 0.000 2.162) 2.546 4.743 ( 4.809 0.000 1.854) 5.154 4.837 ( 0.949 0.000 3.494) 3.621 4.846 ( 0.809 0.000 -0.460) 0.931 4.864 ( -0.821 0.000 1.503) 1.713 4.914 ( 2.357 0.000 -0.824) 2.497 4.914 ( -2.672 0.000 -1.493) 3.060 4.919 ( 0.530 0.000 2.201) 2.264 4.974 ( -1.633 0.000 -1.987) 2.571 5.023 ( 0.902 0.000 -0.718) 1.153 5.039 ( 0.093 0.000 0.212) 0.232 5.066 ( 1.624 0.000 -0.620) 1.738 5.110 ( 0.059 0.000 -0.514) 0.518 5.154 ( -2.987 0.000 0.401) 3.014 5.163 ( -2.403 0.000 2.097) 3.189 5.179 ( -0.415 0.000 -0.877) 0.970 5.208 ( 2.264 0.000 -1.302) 2.611 5.289 ( -1.015 0.000 1.234) 1.597 5.316 ( -4.220 0.000 1.940) 4.645 5.331 ( -3.129 0.000 -1.202) 3.352 5.415 ( -5.504 0.000 -4.205) 6.926 5.421 ( -2.083 0.000 -2.309) 3.110 ======================= Grid point 57 (23/40) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 2.309 9.586 11.344) 15.030 0.615 ( 0.416 10.711 14.581) 18.097 0.750 ( 0.422 2.309 -13.486) 13.689 0.885 ( -0.337 10.364 10.522) 14.773 0.944 ( -1.168 7.165 -0.911) 7.316 1.219 ( -0.186 1.752 -1.416) 2.261 1.248 ( 0.891 -1.221 0.363) 1.555 1.280 ( -0.792 -3.881 0.730) 4.028 1.303 ( 0.556 -2.404 1.943) 3.141 1.341 ( 0.257 -3.916 1.028) 4.057 1.462 ( 1.886 -2.354 2.223) 3.747 1.516 ( -5.160 -1.141 -2.343) 5.781 1.577 ( 0.712 -0.801 0.582) 1.220 1.593 ( -0.124 -2.808 -1.161) 3.041 1.638 ( 1.100 -2.139 -0.650) 2.492 1.670 ( 1.072 -4.985 -3.619) 6.253 1.693 ( 2.138 -5.524 3.076) 6.675 1.710 ( -0.427 -0.958 -2.755) 2.948 1.752 ( 0.697 -3.998 -2.046) 4.545 1.765 ( -0.955 -3.774 -0.424) 3.916 1.819 ( 0.011 -1.724 -1.151) 2.073 1.868 ( -2.527 -0.799 -3.687) 4.540 1.896 ( 0.277 -1.197 1.739) 2.130 1.931 ( 1.409 -3.283 0.472) 3.604 1.949 ( -2.388 -0.173 -0.552) 2.457 1.997 ( -1.267 0.944 -0.492) 1.655 2.048 ( 3.108 -1.113 -0.606) 3.356 2.064 ( -2.440 -1.413 -1.797) 3.344 2.078 ( 2.538 -0.700 3.400) 4.300 2.133 ( 2.254 -1.728 -0.631) 2.909 2.183 ( -0.336 -2.144 -1.422) 2.594 2.219 ( -0.402 -3.145 -2.849) 4.263 2.253 ( -1.191 0.107 2.596) 2.859 2.321 ( 1.420 0.294 -0.863) 1.687 2.354 ( 0.612 2.102 -0.204) 2.198 2.379 ( -0.381 1.117 -1.024) 1.563 2.537 ( -1.833 1.226 2.175) 3.098 2.580 ( 1.189 -1.200 -1.234) 2.092 2.603 ( -2.188 -0.760 1.684) 2.863 2.623 ( 0.919 -0.437 -0.096) 1.022 2.698 ( 0.035 0.525 2.376) 2.434 2.751 ( 0.298 -0.912 -2.045) 2.259 2.791 ( -0.913 -0.320 0.075) 0.971 2.803 ( 0.525 0.135 -0.386) 0.665 2.970 ( 0.863 2.343 -0.413) 2.531 2.978 ( -0.634 1.926 -0.568) 2.106 3.073 ( -0.319 -1.823 0.868) 2.045 3.091 ( -1.431 -0.950 -0.675) 1.845 3.173 ( 1.324 2.373 1.269) 2.999 3.200 ( -1.540 1.412 -1.429) 2.532 3.258 ( 1.437 0.019 0.346) 1.479 3.284 ( -0.539 0.485 -1.478) 1.646 3.324 ( 0.482 -1.647 0.623) 1.825 3.329 ( 1.891 -2.233 0.925) 3.068 3.382 ( 0.820 -2.725 -0.137) 2.849 3.400 ( -2.055 -1.237 -1.078) 2.630 3.450 ( -2.912 -0.158 1.517) 3.287 3.484 ( 1.153 0.770 0.721) 1.563 3.517 ( 0.114 0.593 -0.380) 0.714 3.527 ( -1.565 -0.520 -0.560) 1.741 3.583 ( 3.058 0.511 0.824) 3.208 3.591 ( -0.274 0.516 0.187) 0.614 3.641 ( 1.634 -0.373 2.393) 2.922 3.668 ( -0.500 0.002 1.126) 1.232 3.780 ( -0.627 -0.951 0.523) 1.254 3.806 ( 0.638 -1.076 -1.259) 1.775 3.825 ( -0.079 -2.073 2.175) 3.006 3.892 ( -1.893 -0.228 -1.070) 2.187 3.953 ( 1.395 -0.377 -0.787) 1.646 3.994 ( -0.980 -1.099 -1.851) 2.365 3.996 ( 0.643 3.646 -0.665) 3.762 4.022 ( -1.345 1.814 -0.207) 2.268 4.109 ( 1.549 4.745 0.229) 4.997 4.115 ( -0.033 2.571 -0.241) 2.583 4.133 ( -1.990 0.198 0.761) 2.140 4.175 ( 0.603 -1.174 0.042) 1.321 4.221 ( 2.098 -1.901 -0.457) 2.868 4.225 ( -0.569 0.660 -1.527) 1.758 4.328 ( 2.083 1.560 2.068) 3.324 4.394 ( -2.872 2.598 -2.421) 4.567 4.473 ( 1.534 -0.880 1.927) 2.615 4.530 ( -1.805 0.134 -2.337) 2.956 4.553 ( 0.401 -1.732 1.684) 2.449 4.577 ( 0.197 -1.202 -0.005) 1.218 4.643 ( -0.228 0.244 0.028) 0.335 4.679 ( 0.999 0.583 -2.436) 2.697 4.711 ( 0.360 1.288 2.899) 3.193 4.762 ( -1.376 0.304 -0.034) 1.410 4.826 ( 0.100 -1.775 -0.591) 1.874 4.835 ( -0.774 0.220 -1.168) 1.418 4.910 ( -0.007 1.648 2.109) 2.677 4.915 ( -0.012 0.342 2.571) 2.594 4.925 ( 0.720 -0.072 0.815) 1.090 4.951 ( 1.245 -1.135 1.409) 2.196 4.992 ( -0.305 2.477 -1.137) 2.742 5.045 ( -0.992 0.802 -2.700) 2.986 5.073 ( 0.786 0.010 0.847) 1.155 5.090 ( 0.284 0.508 1.529) 1.636 5.111 ( 1.394 1.043 -2.152) 2.768 5.119 ( -1.039 -0.836 0.583) 1.455 5.158 ( -0.842 -0.317 0.822) 1.219 5.166 ( 1.016 0.234 1.109) 1.522 5.243 ( 0.800 2.671 0.101) 2.790 5.270 ( -0.551 2.476 -1.027) 2.736 5.285 ( -1.505 1.422 -0.077) 2.072 5.309 ( -0.211 1.608 -1.198) 2.016 5.330 ( -0.857 1.323 2.800) 3.213 5.400 ( 1.338 1.441 -2.827) 3.444 ======================= Grid point 58 (24/40) ======================= q-point: ( 0.17 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 7.398 3.193 -10.812) 13.484 0.681 ( 8.232 4.193 7.774) 12.074 0.773 ( 2.996 6.728 -3.702) 8.242 0.836 ( 2.799 7.903 5.624) 10.096 1.151 ( 2.804 2.920 4.832) 6.304 1.180 ( 5.425 4.935 -9.577) 12.062 1.247 ( -2.580 -1.241 1.216) 3.110 1.279 ( 0.475 -2.217 1.992) 3.018 1.333 ( -3.036 -1.556 0.307) 3.425 1.376 ( -0.058 -4.405 -1.061) 4.531 1.395 ( 3.471 0.664 0.955) 3.661 1.510 ( -2.446 -3.962 5.016) 6.844 1.537 ( -1.954 -1.269 -4.211) 4.813 1.582 ( -2.029 -0.230 3.578) 4.119 1.636 ( -1.830 -5.256 -0.184) 5.568 1.669 ( 1.409 1.723 -2.190) 3.122 1.680 ( 1.933 -1.360 -3.942) 4.596 1.722 ( 0.287 -5.392 2.147) 5.811 1.764 ( -2.103 -2.240 -2.507) 3.965 1.785 ( 2.969 -4.256 1.164) 5.318 1.808 ( 2.820 -1.957 -0.512) 3.471 1.867 ( 1.230 -2.214 2.998) 3.925 1.874 ( 0.294 -1.157 1.724) 2.097 1.938 ( -1.919 -0.720 -1.256) 2.404 1.973 ( 3.126 -1.326 0.763) 3.480 1.997 ( 0.427 -1.031 0.212) 1.136 2.011 ( 1.137 -2.648 0.232) 2.892 2.097 ( 0.946 0.877 0.023) 1.290 2.109 ( 1.038 -1.037 -1.898) 2.399 2.143 ( -0.722 -4.884 -4.468) 6.659 2.185 ( -0.147 -2.175 0.117) 2.183 2.217 ( 3.968 -1.269 2.272) 4.745 2.280 ( 0.469 0.072 1.784) 1.846 2.316 ( 0.738 2.090 -3.532) 4.170 2.359 ( -0.570 0.601 -0.241) 0.863 2.383 ( 1.615 0.735 0.924) 2.000 2.517 ( -2.756 -0.507 1.495) 3.176 2.570 ( -2.959 -0.034 1.789) 3.458 2.578 ( 0.025 -0.665 -0.750) 1.002 2.629 ( -0.179 -0.058 0.156) 0.245 2.713 ( -0.935 -0.494 -0.268) 1.091 2.730 ( -0.372 0.535 -0.333) 0.732 2.791 ( 0.361 -0.583 0.339) 0.765 2.813 ( 0.789 0.043 0.088) 0.795 2.956 ( -0.775 1.879 -0.402) 2.071 2.987 ( 1.363 2.149 -0.089) 2.547 3.072 ( -0.007 -1.480 1.028) 1.802 3.105 ( 1.232 -1.302 1.717) 2.482 3.170 ( -0.584 1.152 -0.445) 1.366 3.217 ( 1.684 1.982 0.970) 2.776 3.231 ( -2.390 0.923 -1.833) 3.151 3.281 ( -0.328 -0.109 0.473) 0.586 3.299 ( -2.982 -1.303 -1.565) 3.612 3.317 ( -1.588 -1.015 -0.253) 1.902 3.357 ( -0.353 -1.135 0.295) 1.225 3.401 ( -3.038 1.223 1.618) 3.652 3.458 ( 0.331 -1.926 0.270) 1.973 3.486 ( -1.705 0.635 1.114) 2.133 3.509 ( 1.331 0.467 -0.977) 1.716 3.535 ( 1.663 -0.767 0.618) 1.933 3.555 ( -1.290 0.490 -2.110) 2.521 3.623 ( 1.498 0.183 -0.928) 1.772 3.650 ( -0.108 -1.293 -2.079) 2.450 3.689 ( 1.016 -0.001 0.697) 1.233 3.749 ( -2.451 -1.532 -0.485) 2.931 3.804 ( -0.312 -2.569 0.347) 2.611 3.834 ( 0.106 0.160 1.100) 1.117 3.878 ( -0.388 -1.750 1.976) 2.668 3.940 ( -1.329 1.981 -1.299) 2.717 3.966 ( -2.682 3.081 -0.957) 4.196 3.994 ( 1.234 -2.251 1.678) 3.067 4.012 ( -1.133 2.082 1.130) 2.626 4.078 ( -1.668 3.647 -1.150) 4.172 4.125 ( -0.731 3.020 -0.556) 3.157 4.136 ( -0.804 0.171 1.577) 1.778 4.157 ( -0.310 -1.523 0.543) 1.647 4.202 ( 0.375 0.296 -0.344) 0.589 4.240 ( -0.496 -0.930 -1.857) 2.135 4.291 ( -4.458 2.612 -2.853) 5.902 4.411 ( 3.376 -0.115 3.993) 5.230 4.490 ( 0.291 -0.256 -2.170) 2.204 4.526 ( 0.505 -0.662 2.254) 2.402 4.559 ( -0.478 -1.626 -1.317) 2.146 4.580 ( 1.047 -0.290 0.420) 1.165 4.639 ( -0.528 0.832 0.528) 1.118 4.674 ( 1.047 0.458 -1.518) 1.900 4.712 ( -2.358 0.143 0.709) 2.466 4.754 ( 0.070 0.647 0.384) 0.755 4.837 ( 0.917 -2.857 0.101) 3.002 4.848 ( -0.608 1.071 0.642) 1.389 4.883 ( -1.001 -0.249 0.629) 1.208 4.922 ( -0.758 0.668 1.200) 1.568 4.945 ( -0.498 -0.084 -2.047) 2.108 4.950 ( 0.434 1.184 -2.210) 2.544 5.001 ( 0.014 0.980 -1.763) 2.017 5.024 ( 1.221 0.167 3.458) 3.671 5.060 ( -1.458 2.211 -1.533) 3.060 5.093 ( -0.010 0.921 -0.485) 1.041 5.108 ( 0.343 1.415 -1.296) 1.950 5.129 ( 0.485 0.263 1.409) 1.513 5.153 ( 0.527 -0.821 1.022) 1.413 5.194 ( 1.158 1.556 -1.646) 2.544 5.246 ( -0.903 1.966 0.874) 2.333 5.264 ( 0.540 1.295 1.016) 1.732 5.311 ( 2.577 -1.214 -0.829) 2.967 5.327 ( 4.031 1.729 1.513) 4.640 5.393 ( 3.252 0.501 1.835) 3.768 5.423 ( 3.729 0.536 -2.618) 4.588 ======================= Grid point 60 (25/40) ======================= q-point: ( 0.33 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 13.088 -0.016 -6.989) 14.837 0.780 ( 10.113 6.573 -7.276) 14.086 0.927 ( 6.686 2.753 4.907) 8.738 1.001 ( 2.200 6.016 8.918) 10.980 1.103 ( -6.419 -1.060 -2.395) 6.933 1.185 ( -2.289 0.095 -1.352) 2.660 1.215 ( -6.232 1.033 0.708) 6.357 1.246 ( 6.102 3.100 -3.198) 7.554 1.296 ( -0.324 0.148 -0.373) 0.516 1.390 ( -2.117 0.791 -3.144) 3.872 1.412 ( 0.317 -1.316 -4.856) 5.041 1.462 ( -3.484 -2.405 -0.422) 4.255 1.511 ( 3.397 -2.297 -0.594) 4.143 1.585 ( -1.554 -3.412 2.351) 4.425 1.649 ( 3.484 -1.716 -3.843) 5.464 1.673 ( 1.447 2.675 -0.548) 3.091 1.688 ( 0.949 -2.509 -2.395) 3.596 1.706 ( 1.966 0.304 2.460) 3.164 1.772 ( -1.650 -4.322 2.510) 5.263 1.846 ( 1.694 -3.485 3.451) 5.189 1.867 ( 1.727 -3.204 -0.129) 3.642 1.885 ( 0.601 -5.389 -0.819) 5.484 1.905 ( 0.650 -1.680 2.522) 3.099 1.946 ( 1.099 -4.206 -1.464) 4.587 1.985 ( -0.670 -3.317 -2.989) 4.515 2.024 ( -0.389 1.223 2.187) 2.536 2.065 ( 3.677 -0.427 -0.478) 3.732 2.091 ( 0.226 -1.080 -1.197) 1.628 2.103 ( 3.361 -2.125 2.544) 4.721 2.162 ( -0.817 -0.420 1.512) 1.769 2.205 ( 2.249 0.480 2.133) 3.137 2.253 ( -0.448 -0.211 -2.276) 2.329 2.284 ( -1.638 -1.869 -0.031) 2.485 2.311 ( 1.281 0.398 0.300) 1.374 2.351 ( -0.347 0.250 1.161) 1.237 2.414 ( 1.305 -0.314 -0.559) 1.454 2.486 ( -2.180 -1.170 1.344) 2.815 2.539 ( -1.902 1.444 0.864) 2.539 2.572 ( -0.692 -1.356 -0.437) 1.583 2.616 ( -1.267 -0.299 0.036) 1.302 2.688 ( -0.132 0.206 -0.075) 0.256 2.732 ( 0.006 0.337 1.406) 1.445 2.798 ( 0.380 -0.531 0.085) 0.659 2.823 ( -0.236 -0.843 0.203) 0.898 2.957 ( 0.859 1.781 0.538) 2.050 3.012 ( 1.656 1.692 -0.790) 2.496 3.104 ( 1.102 -1.638 0.728) 2.105 3.125 ( 0.211 -0.104 -0.445) 0.503 3.156 ( -0.881 1.570 -2.250) 2.882 3.181 ( -1.531 -0.378 2.433) 2.900 3.215 ( -2.381 -1.198 -1.180) 2.915 3.241 ( -1.613 0.614 -0.338) 1.758 3.272 ( -1.994 1.039 0.627) 2.335 3.280 ( -1.754 -0.331 0.364) 1.821 3.348 ( -1.534 2.543 0.303) 2.986 3.371 ( 0.560 2.286 -0.665) 2.446 3.392 ( -3.323 0.624 -1.252) 3.605 3.474 ( -0.727 1.531 0.155) 1.702 3.508 ( 0.880 -0.276 0.539) 1.068 3.555 ( 0.621 -0.226 -0.583) 0.881 3.592 ( 3.168 -0.452 0.936) 3.335 3.637 ( 1.535 -1.017 -0.604) 1.938 3.652 ( -0.103 -1.324 -0.606) 1.460 3.674 ( 0.838 0.848 -0.506) 1.295 3.731 ( -0.467 -2.541 0.137) 2.587 3.810 ( -0.888 -2.481 0.767) 2.745 3.837 ( -1.011 1.488 -0.699) 1.930 3.867 ( -0.525 -2.956 -0.494) 3.043 3.904 ( -1.559 1.864 -1.276) 2.745 3.915 ( -2.096 1.861 0.712) 2.892 3.997 ( -0.792 0.134 0.341) 0.872 4.020 ( -1.277 -0.284 0.735) 1.500 4.048 ( 0.125 0.184 0.711) 0.745 4.108 ( -1.226 1.835 1.891) 2.906 4.142 ( -0.204 0.645 -0.167) 0.697 4.154 ( -2.454 1.476 -0.323) 2.882 4.167 ( -1.396 0.377 -1.025) 1.772 4.219 ( -1.163 0.645 1.410) 1.938 4.253 ( 1.746 -0.730 1.770) 2.591 4.474 ( 0.708 -1.689 -1.761) 2.541 4.502 ( 0.466 -2.579 0.691) 2.711 4.531 ( 0.621 -0.353 1.713) 1.855 4.551 ( 0.301 0.463 0.323) 0.639 4.618 ( 1.553 0.437 0.259) 1.634 4.639 ( -0.850 0.528 0.872) 1.327 4.658 ( -2.312 -0.574 -0.403) 2.416 4.675 ( 0.524 1.462 -1.207) 1.967 4.747 ( 0.302 0.232 -2.164) 2.198 4.801 ( -3.474 1.062 0.793) 3.719 4.838 ( -1.280 -1.447 0.872) 2.120 4.872 ( -1.136 1.480 -2.116) 2.821 4.905 ( 0.330 -0.341 -1.409) 1.487 4.936 ( 0.325 -0.988 -0.058) 1.041 4.948 ( 2.360 -0.931 -1.952) 3.201 4.995 ( 0.198 -0.087 0.049) 0.221 5.044 ( 0.275 2.830 0.785) 2.949 5.068 ( 1.355 1.402 0.639) 2.052 5.102 ( 0.186 -0.243 0.658) 0.726 5.110 ( 1.499 2.899 -0.955) 3.401 5.141 ( -0.772 1.417 1.162) 1.989 5.175 ( 0.118 0.584 0.517) 0.789 5.212 ( 2.046 0.749 -0.022) 2.179 5.241 ( -0.432 2.347 -0.159) 2.391 5.287 ( -0.039 -0.290 1.723) 1.748 5.363 ( 3.366 -2.544 -1.141) 4.371 5.401 ( 2.750 -0.305 -0.487) 2.810 5.454 ( 1.776 0.205 0.233) 1.803 5.467 ( 2.539 -0.991 -0.111) 2.728 ======================= Grid point 61 (26/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -5.714 1.629 -1.855) 6.225 0.926 ( 8.442 1.336 -5.973) 10.428 0.955 ( 5.304 1.948 1.198) 5.776 1.008 ( -5.933 1.912 -2.449) 6.697 1.067 ( -3.043 1.959 2.245) 4.259 1.104 ( 3.818 1.888 0.939) 4.361 1.156 ( -2.011 -0.331 4.573) 5.007 1.257 ( -3.150 1.926 -0.685) 3.756 1.326 ( 1.578 0.626 -0.566) 1.790 1.330 ( 0.300 -0.139 -4.463) 4.475 1.358 ( -0.864 -0.631 -0.954) 1.433 1.400 ( 3.271 1.583 -5.126) 6.283 1.573 ( -1.451 -0.459 3.229) 3.570 1.608 ( -0.377 -4.080 1.562) 4.385 1.630 ( -1.609 -1.138 -1.153) 2.283 1.645 ( 1.013 -2.580 -2.469) 3.712 1.717 ( -1.675 0.306 -0.375) 1.744 1.734 ( 1.766 1.557 -1.442) 2.761 1.841 ( 1.941 -3.934 1.194) 4.547 1.856 ( -2.787 -0.696 2.183) 3.608 1.861 ( -3.230 -4.655 1.523) 5.867 1.882 ( 2.225 -3.501 -1.304) 4.348 1.908 ( 0.645 -4.179 -1.028) 4.351 1.945 ( 1.322 -3.084 -1.324) 3.607 2.000 ( 1.878 -0.694 0.772) 2.145 2.033 ( 1.071 -1.841 -0.525) 2.193 2.080 ( -1.958 -0.199 1.524) 2.489 2.117 ( 3.168 -1.496 -0.191) 3.509 2.138 ( -0.834 -1.442 -0.379) 1.708 2.159 ( -1.795 -1.577 -0.686) 2.486 2.214 ( 1.183 -0.209 0.460) 1.286 2.231 ( -2.052 0.620 0.420) 2.185 2.299 ( 0.892 -3.163 1.542) 3.630 2.330 ( 1.011 0.199 2.209) 2.438 2.365 ( -0.542 -0.818 -0.078) 0.984 2.406 ( -0.449 0.204 -2.410) 2.460 2.474 ( -0.271 -1.546 1.854) 2.429 2.523 ( 0.011 0.085 -0.821) 0.826 2.556 ( -0.037 -0.377 0.894) 0.971 2.588 ( -1.081 0.444 -0.822) 1.429 2.719 ( 1.179 0.334 2.385) 2.681 2.743 ( -0.926 0.358 0.776) 1.260 2.810 ( -0.041 -0.198 0.048) 0.208 2.814 ( 0.039 -0.259 -0.099) 0.280 2.987 ( 0.238 0.980 1.543) 1.844 3.030 ( 1.227 0.205 -1.519) 1.963 3.087 ( -1.423 0.140 -0.814) 1.646 3.099 ( -0.842 0.861 -1.407) 1.852 3.144 ( -0.243 -0.932 0.270) 1.000 3.161 ( -1.291 -0.808 -0.680) 1.668 3.202 ( 0.270 1.895 1.273) 2.299 3.227 ( 2.776 -0.530 1.047) 3.014 3.241 ( -0.570 1.193 -1.472) 1.979 3.253 ( -1.643 -1.777 -0.514) 2.474 3.338 ( 0.585 3.599 0.069) 3.646 3.351 ( -0.026 -0.266 -0.713) 0.761 3.411 ( 1.022 3.142 2.217) 3.979 3.460 ( -0.224 3.305 -1.300) 3.558 3.551 ( -0.730 0.568 0.637) 1.123 3.573 ( 3.451 -1.505 0.843) 3.859 3.608 ( -1.527 -0.622 0.620) 1.762 3.666 ( 1.647 0.034 1.721) 2.383 3.676 ( 1.289 -0.609 -0.100) 1.429 3.690 ( -1.953 -1.313 -1.650) 2.874 3.706 ( 0.463 0.512 1.512) 1.662 3.790 ( -0.582 -0.491 -2.311) 2.433 3.813 ( -2.317 0.419 0.394) 2.387 3.845 ( -0.521 1.245 -0.427) 1.416 3.870 ( 1.819 -2.206 -1.544) 3.250 3.884 ( -0.848 -0.231 -1.245) 1.525 4.001 ( 0.189 -1.040 1.417) 1.768 4.018 ( -0.034 -2.384 0.186) 2.391 4.057 ( -1.140 1.270 1.217) 2.096 4.100 ( 0.054 1.726 -1.037) 2.014 4.124 ( 0.817 0.597 1.304) 1.650 4.157 ( 1.030 -0.467 0.531) 1.249 4.163 ( 0.316 1.705 1.399) 2.228 4.200 ( -1.249 0.923 -0.587) 1.660 4.328 ( 1.956 -1.833 4.420) 5.169 4.431 ( -2.169 -2.133 -4.165) 5.157 4.514 ( 0.581 -0.334 1.519) 1.660 4.542 ( -0.903 -1.358 -0.075) 1.632 4.573 ( 1.037 0.430 2.041) 2.329 4.614 ( -1.009 1.035 -0.387) 1.496 4.630 ( -0.229 1.110 0.102) 1.138 4.660 ( -0.153 0.343 1.169) 1.227 4.670 ( 0.408 0.974 -1.166) 1.573 4.718 ( 0.631 0.349 -3.646) 3.716 4.774 ( -0.688 0.965 1.678) 2.055 4.817 ( -0.263 -0.182 -1.645) 1.676 4.854 ( 0.558 0.375 0.098) 0.680 4.882 ( 0.084 -0.219 -1.907) 1.922 4.964 ( 1.358 -0.304 -0.097) 1.395 4.974 ( -0.555 -0.993 0.367) 1.196 5.005 ( 1.690 -1.922 1.416) 2.926 5.039 ( -1.386 -1.981 -0.608) 2.493 5.091 ( 0.257 1.390 0.443) 1.481 5.104 ( 0.009 0.938 -0.638) 1.135 5.129 ( -0.172 2.321 0.398) 2.361 5.139 ( 0.322 1.922 -0.077) 1.950 5.177 ( -1.054 2.701 1.463) 3.247 5.215 ( 0.490 2.592 -1.395) 2.984 5.260 ( 0.651 0.842 1.770) 2.065 5.285 ( -1.380 -0.376 0.074) 1.432 5.391 ( 0.489 -2.060 -0.456) 2.166 5.409 ( -0.237 -1.491 -1.767) 2.324 5.471 ( -1.317 -0.693 1.163) 1.889 5.495 ( 1.489 -1.070 -0.740) 1.977 ======================= Grid point 63 (27/40) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -13.828 4.387 0.115) 14.508 0.714 ( -15.086 4.980 -2.024) 16.015 1.029 ( -1.496 0.159 -2.971) 3.330 1.061 ( 4.133 -0.066 0.528) 4.167 1.101 ( 3.742 2.413 -0.827) 4.529 1.155 ( -0.285 0.370 7.096) 7.112 1.189 ( -13.885 7.154 0.751) 15.638 1.204 ( -0.897 1.397 -2.492) 2.995 1.274 ( 6.974 -1.331 -0.182) 7.102 1.310 ( 1.743 2.808 -1.956) 3.840 1.382 ( 3.334 0.620 0.760) 3.476 1.457 ( 5.079 -1.147 -0.799) 5.268 1.506 ( -5.847 -2.875 -0.220) 6.519 1.582 ( -4.744 -1.402 0.886) 5.025 1.594 ( 1.114 -4.027 1.864) 4.575 1.636 ( -0.554 -0.920 0.599) 1.229 1.682 ( 1.687 -0.186 -1.095) 2.020 1.752 ( 0.631 -0.989 -0.543) 1.293 1.823 ( -1.407 -5.542 0.526) 5.742 1.852 ( 0.421 -4.868 -0.803) 4.951 1.872 ( -2.421 -5.976 2.077) 6.774 1.898 ( 0.251 -3.209 1.234) 3.447 1.907 ( -2.099 -2.184 -1.408) 3.340 1.944 ( 2.403 -0.781 -1.545) 2.962 1.979 ( -2.203 -1.944 -1.356) 3.236 2.027 ( -2.127 -0.849 -0.342) 2.316 2.072 ( -0.181 -2.459 0.448) 2.506 2.099 ( -0.657 0.450 -1.559) 1.751 2.163 ( 1.795 -1.821 -0.910) 2.714 2.187 ( -0.512 -1.655 2.641) 3.159 2.197 ( 0.128 -1.801 -0.547) 1.886 2.275 ( 2.431 1.346 0.102) 2.780 2.284 ( -1.819 -2.218 -1.972) 3.481 2.304 ( -2.379 0.244 0.625) 2.472 2.352 ( -1.071 2.446 -0.518) 2.720 2.408 ( 0.503 0.028 0.495) 0.706 2.512 ( 1.114 -0.299 2.529) 2.779 2.533 ( 2.523 -1.969 -1.159) 3.404 2.567 ( 0.396 0.336 -0.890) 1.031 2.586 ( 0.248 0.063 2.229) 2.244 2.705 ( -2.068 0.559 -0.798) 2.286 2.762 ( 0.833 0.459 -0.069) 0.954 2.800 ( -0.546 -0.137 -0.084) 0.569 2.814 ( -0.207 -1.254 0.642) 1.424 2.977 ( -1.483 0.681 -0.061) 1.633 3.009 ( -0.408 1.969 -1.446) 2.477 3.076 ( 0.175 -0.043 1.815) 1.824 3.087 ( -0.818 0.481 1.496) 1.772 3.157 ( 0.642 -1.531 -0.372) 1.702 3.187 ( 2.119 -0.195 0.840) 2.288 3.207 ( -0.263 -0.078 -0.079) 0.286 3.240 ( 1.975 -1.609 -1.102) 2.775 3.260 ( 2.936 3.643 0.610) 4.718 3.304 ( 4.210 -0.788 0.460) 4.308 3.347 ( 1.420 2.473 0.041) 2.852 3.367 ( 0.700 0.254 -0.998) 1.245 3.400 ( -0.813 2.831 -1.339) 3.235 3.453 ( 0.005 0.836 0.664) 1.067 3.538 ( -1.218 -0.215 -0.105) 1.241 3.572 ( -0.443 -0.061 -0.858) 0.967 3.623 ( -1.949 -0.879 -3.454) 4.062 3.636 ( -1.916 -1.988 0.072) 2.762 3.663 ( -0.562 -0.731 -0.747) 1.187 3.693 ( 0.836 -1.681 1.372) 2.325 3.703 ( -2.661 1.064 -1.074) 3.060 3.771 ( 1.206 2.162 1.761) 3.038 3.802 ( -0.292 -0.736 3.384) 3.476 3.879 ( 2.572 1.179 -1.582) 3.242 3.885 ( 2.437 -0.056 -0.085) 2.439 3.913 ( 2.846 -1.074 0.428) 3.072 4.013 ( 0.078 -1.115 -0.504) 1.226 4.029 ( 1.255 -0.415 0.828) 1.560 4.069 ( 0.635 0.168 1.547) 1.681 4.079 ( -0.706 -0.846 -0.179) 1.116 4.159 ( 0.773 0.859 0.026) 1.156 4.173 ( 2.357 -0.127 -0.773) 2.483 4.180 ( 0.989 3.138 -1.934) 3.816 4.230 ( 2.757 -0.587 1.366) 3.133 4.324 ( -3.278 -1.026 -3.922) 5.213 4.401 ( 0.122 -1.030 4.135) 4.263 4.521 ( -0.689 -1.404 -0.787) 1.751 4.543 ( -0.101 -0.419 0.821) 0.927 4.575 ( -1.737 -0.383 -1.506) 2.331 4.611 ( 0.011 0.958 1.348) 1.654 4.641 ( -0.563 1.801 0.565) 1.970 4.651 ( 0.684 0.425 0.511) 0.954 4.683 ( 1.253 0.400 -0.103) 1.320 4.695 ( 0.916 1.204 -1.229) 1.949 4.805 ( 1.426 2.069 1.685) 3.026 4.818 ( 1.874 0.013 -0.473) 1.933 4.862 ( 0.587 -1.525 -0.042) 1.635 4.880 ( 0.781 0.736 -0.679) 1.270 4.928 ( -2.087 0.075 -0.430) 2.132 4.971 ( -3.064 -3.355 -2.012) 4.969 5.000 ( 0.785 -0.252 0.029) 0.825 5.056 ( 0.733 -1.281 0.695) 1.632 5.070 ( -1.826 1.751 -0.219) 2.539 5.106 ( 0.268 2.250 -0.959) 2.460 5.111 ( -0.846 1.802 0.167) 1.998 5.145 ( -0.046 1.312 0.265) 1.340 5.173 ( -0.286 1.270 1.226) 1.788 5.232 ( -2.045 1.412 0.223) 2.495 5.235 ( 0.412 1.749 -0.949) 2.032 5.292 ( 0.184 1.355 1.700) 2.182 5.359 ( -3.250 -1.801 -1.098) 3.875 5.375 ( -1.995 -0.971 0.629) 2.306 5.436 ( -3.329 -1.985 0.560) 3.916 5.498 ( -0.523 -0.073 -1.012) 1.141 ======================= Grid point 64 (28/40) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -11.000 8.578 5.909) 15.149 0.514 ( -7.829 12.314 8.586) 16.931 0.880 ( -17.583 15.204 9.475) 25.102 0.925 ( -2.511 0.599 -8.612) 8.990 1.068 ( -2.461 2.356 -5.860) 6.779 1.166 ( 4.756 4.204 0.316) 6.356 1.202 ( -0.901 -0.407 6.084) 6.164 1.277 ( 2.797 -3.038 1.972) 4.576 1.325 ( -0.155 -2.265 0.766) 2.396 1.346 ( -5.843 -4.154 0.374) 7.179 1.365 ( 4.346 -3.597 1.290) 5.787 1.513 ( 2.973 -0.094 -2.019) 3.595 1.549 ( 0.558 -1.572 3.589) 3.958 1.564 ( 6.228 -0.446 1.169) 6.353 1.624 ( 0.056 -5.891 0.556) 5.918 1.667 ( 3.053 1.037 -2.228) 3.919 1.697 ( -1.848 -2.968 -2.017) 4.037 1.725 ( -0.225 -1.433 0.025) 1.451 1.801 ( -1.142 -7.021 -0.505) 7.131 1.824 ( -2.555 -5.085 -3.015) 6.440 1.842 ( -2.342 -4.556 1.877) 5.455 1.860 ( 1.136 -1.273 -1.894) 2.549 1.905 ( 0.008 -5.083 1.900) 5.427 1.946 ( -0.420 -0.661 -2.404) 2.528 1.963 ( -1.088 -1.957 1.683) 2.801 2.020 ( 2.168 -0.626 0.129) 2.260 2.048 ( -3.225 2.533 -2.207) 4.657 2.056 ( -1.324 -1.123 0.096) 1.739 2.092 ( -2.610 -0.283 -2.574) 3.676 2.181 ( -3.402 1.209 -3.873) 5.295 2.205 ( 1.150 -1.468 -1.850) 2.627 2.229 ( 0.209 -3.068 1.691) 3.510 2.270 ( -2.163 -1.472 0.106) 2.619 2.301 ( -0.263 -0.130 2.144) 2.164 2.357 ( 1.042 2.766 -1.718) 3.419 2.395 ( -0.977 0.805 -0.331) 1.309 2.544 ( -1.342 1.552 2.218) 3.021 2.559 ( 2.647 -1.774 -1.985) 3.754 2.591 ( 2.293 -0.291 0.299) 2.331 2.604 ( -0.830 -0.487 2.176) 2.379 2.683 ( -0.436 0.953 0.809) 1.324 2.759 ( 0.830 -1.395 -1.431) 2.164 2.795 ( 0.277 -0.343 -0.024) 0.442 2.817 ( -1.144 -1.543 0.248) 1.937 2.962 ( 0.575 1.659 -0.816) 1.936 2.993 ( -0.421 2.481 -0.617) 2.591 3.086 ( -1.383 -0.740 0.937) 1.827 3.110 ( 0.007 -0.511 1.316) 1.411 3.145 ( 0.276 1.349 0.459) 1.451 3.226 ( 1.023 1.418 0.616) 1.854 3.246 ( 1.328 -0.796 -1.373) 2.069 3.258 ( 1.648 -0.735 0.137) 1.810 3.300 ( 0.489 -0.205 -0.046) 0.533 3.307 ( 0.475 -0.713 -1.051) 1.356 3.370 ( 0.814 0.839 -0.398) 1.235 3.425 ( 3.656 1.856 -0.077) 4.100 3.434 ( 2.563 1.113 1.470) 3.157 3.463 ( -0.265 1.137 2.184) 2.476 3.528 ( 0.824 -1.577 0.207) 1.791 3.538 ( -1.897 -1.667 -2.545) 3.585 3.559 ( -1.097 -2.263 -0.943) 2.686 3.597 ( -0.512 -0.738 1.106) 1.425 3.615 ( -2.960 -1.475 0.065) 3.308 3.666 ( -0.870 0.901 0.713) 1.441 3.748 ( 2.325 -0.747 0.360) 2.469 3.806 ( 0.052 -0.489 1.519) 1.597 3.823 ( -0.396 -1.401 0.628) 1.586 3.906 ( 0.220 1.622 1.016) 1.927 3.919 ( 2.645 0.552 -0.859) 2.836 3.975 ( 2.409 2.914 -1.326) 4.006 4.007 ( 1.007 0.438 1.456) 1.824 4.054 ( 1.740 -0.237 -1.075) 2.059 4.082 ( 0.362 -1.067 -2.877) 3.089 4.120 ( -0.050 1.296 0.419) 1.363 4.129 ( -0.120 0.915 2.011) 2.213 4.174 ( -0.919 -0.733 -0.859) 1.456 4.218 ( 2.294 1.215 -1.417) 2.958 4.248 ( -0.722 1.457 -2.191) 2.728 4.271 ( 2.407 -0.541 -1.018) 2.669 4.436 ( -0.309 -0.221 2.913) 2.937 4.469 ( -3.411 -1.037 -0.880) 3.672 4.537 ( 0.444 -0.804 -1.080) 1.418 4.557 ( 0.482 0.470 0.324) 0.747 4.595 ( -1.796 0.157 -0.904) 2.017 4.646 ( -0.026 1.318 0.419) 1.384 4.665 ( 0.243 -0.736 2.380) 2.504 4.688 ( 1.106 0.916 -1.813) 2.313 4.750 ( 1.949 0.353 1.609) 2.552 4.844 ( -0.798 0.345 1.670) 1.882 4.857 ( 1.094 -0.192 0.463) 1.204 4.876 ( 0.663 -0.922 0.536) 1.256 4.889 ( 0.643 0.429 0.181) 0.794 4.903 ( 0.127 -0.080 -0.036) 0.155 4.922 ( -0.590 0.201 1.248) 1.395 4.994 ( 0.305 1.611 -0.655) 1.765 5.051 ( 0.460 1.845 -0.194) 1.911 5.064 ( -0.167 1.100 -0.828) 1.387 5.085 ( -0.137 2.129 0.029) 2.133 5.111 ( 0.357 0.418 -0.972) 1.116 5.144 ( -0.882 -0.044 1.253) 1.533 5.163 ( -3.483 0.779 -0.293) 3.580 5.179 ( -0.378 0.035 -0.360) 0.523 5.250 ( 0.615 2.656 -0.481) 2.769 5.285 ( -3.102 -1.762 -0.182) 3.572 5.309 ( 0.433 2.095 0.103) 2.142 5.338 ( -3.035 0.512 0.627) 3.141 5.370 ( -4.441 -0.813 1.140) 4.656 5.449 ( -2.424 1.134 -2.262) 3.504 ======================= Grid point 65 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 1.636 14.296 3.390) 14.783 0.818 ( 1.768 7.876 -1.284) 8.174 0.868 ( -2.031 9.279 1.841) 9.675 1.013 ( -1.802 3.289 -4.421) 5.797 1.161 ( 1.800 6.781 7.481) 10.256 1.165 ( 0.125 -4.090 0.607) 4.136 1.173 ( -1.432 -4.211 1.683) 4.755 1.225 ( -0.902 -3.761 2.144) 4.423 1.236 ( -1.279 -3.346 3.853) 5.261 1.316 ( 2.961 0.542 -2.889) 4.172 1.366 ( 0.414 -4.160 3.163) 5.243 1.457 ( -3.405 -4.665 -2.525) 6.303 1.478 ( 0.944 -7.586 -0.971) 7.706 1.518 ( -0.444 -6.949 -2.881) 7.536 1.586 ( 0.980 1.145 0.794) 1.704 1.606 ( -0.510 0.247 4.198) 4.236 1.633 ( -2.277 -0.933 0.516) 2.514 1.661 ( 2.007 -1.834 1.052) 2.915 1.701 ( -0.128 -1.670 -3.335) 3.732 1.761 ( 1.848 1.369 -2.721) 3.563 1.791 ( 0.780 -0.023 1.029) 1.291 1.864 ( 4.577 -1.632 1.472) 5.077 1.872 ( -1.921 0.195 -2.445) 3.115 1.885 ( -1.993 -0.245 0.594) 2.094 1.928 ( -1.948 -0.986 -0.777) 2.318 1.990 ( 0.378 -3.692 -1.033) 3.852 2.019 ( 1.686 -1.282 -0.887) 2.296 2.045 ( -2.695 1.908 -0.771) 3.391 2.057 ( 0.555 -1.409 -0.451) 1.580 2.092 ( 2.392 -2.108 0.691) 3.262 2.136 ( -1.461 -3.487 -2.993) 4.822 2.154 ( -1.052 -2.012 -2.480) 3.362 2.269 ( 0.861 1.142 4.665) 4.880 2.318 ( 1.090 -0.528 1.673) 2.066 2.377 ( -0.544 0.298 -1.642) 1.756 2.405 ( 0.726 1.088 -3.816) 4.034 2.560 ( -1.713 0.440 0.657) 1.887 2.566 ( 0.443 -0.097 0.078) 0.460 2.589 ( -1.127 -0.327 1.267) 1.727 2.610 ( 0.677 -0.613 -0.285) 0.956 2.710 ( -0.181 0.629 1.555) 1.687 2.735 ( 1.318 -0.666 -0.439) 1.540 2.793 ( -0.689 0.276 -0.234) 0.779 2.802 ( 0.554 -0.217 -0.691) 0.912 3.009 ( 0.010 1.409 -0.217) 1.426 3.022 ( 0.192 1.820 -0.942) 2.058 3.045 ( 0.295 -0.899 0.660) 1.154 3.074 ( -1.395 -0.963 -1.268) 2.117 3.209 ( -0.286 -0.386 -0.638) 0.798 3.221 ( -1.110 -0.186 -1.384) 1.784 3.237 ( 0.692 1.430 2.557) 3.010 3.290 ( -1.752 0.386 -0.911) 2.012 3.307 ( 2.776 0.104 1.108) 2.990 3.331 ( -0.431 -2.057 0.614) 2.189 3.344 ( 0.588 2.714 -0.974) 2.943 3.392 ( -0.739 -0.358 -2.552) 2.681 3.422 ( -3.191 -1.588 2.053) 4.113 3.474 ( 1.799 -1.972 -1.674) 3.151 3.508 ( -0.569 -1.008 1.766) 2.112 3.532 ( 0.820 -0.060 -0.055) 0.824 3.559 ( 1.885 -1.545 2.579) 3.548 3.582 ( 0.577 -1.311 2.627) 2.992 3.624 ( 0.922 -1.186 -0.841) 1.722 3.686 ( -0.840 1.348 -3.740) 4.063 3.709 ( 0.911 -3.512 4.041) 5.431 3.781 ( 0.737 -1.406 -1.277) 2.037 3.832 ( -1.650 1.277 -1.080) 2.350 3.866 ( -2.463 -1.382 -3.799) 4.733 3.946 ( 0.575 -0.669 2.499) 2.650 3.971 ( -0.171 -1.205 -0.229) 1.239 4.069 ( -0.315 2.725 1.861) 3.315 4.082 ( 0.709 3.569 -0.448) 3.666 4.133 ( -0.439 0.246 1.696) 1.769 4.166 ( -1.112 0.599 -0.305) 1.299 4.172 ( -1.797 1.072 1.220) 2.422 4.176 ( 2.470 1.970 0.768) 3.252 4.191 ( 1.363 0.386 -1.188) 1.849 4.261 ( -0.872 1.300 -3.200) 3.562 4.368 ( 2.240 2.280 3.313) 4.604 4.426 ( 0.185 0.317 -0.220) 0.427 4.463 ( 0.712 -0.042 1.910) 2.039 4.511 ( -1.108 -1.520 -1.272) 2.271 4.527 ( -0.123 -0.567 -0.551) 0.799 4.559 ( -1.180 -0.835 -1.634) 2.182 4.652 ( -0.299 0.878 0.603) 1.106 4.688 ( 0.698 0.381 -1.274) 1.502 4.713 ( 0.263 -1.078 0.492) 1.213 4.739 ( -0.413 -2.192 -0.642) 2.321 4.827 ( 0.470 1.550 0.405) 1.670 4.853 ( -0.225 1.040 -0.840) 1.356 4.908 ( 1.092 -0.469 1.368) 1.812 4.927 ( 0.177 0.175 -0.379) 0.453 4.939 ( 0.078 1.082 2.277) 2.523 4.955 ( -0.389 0.971 1.741) 2.031 5.027 ( -0.563 0.996 -0.822) 1.409 5.055 ( -2.066 0.015 -2.015) 2.886 5.080 ( -0.571 0.796 1.290) 1.620 5.110 ( -0.655 0.648 0.911) 1.296 5.113 ( 1.131 0.256 0.043) 1.161 5.129 ( 1.566 0.493 -1.370) 2.138 5.175 ( 0.893 1.453 -0.032) 1.706 5.180 ( -0.203 1.260 0.053) 1.277 5.295 ( 0.667 1.543 0.144) 1.687 5.302 ( -1.108 0.729 -0.720) 1.509 5.316 ( 1.081 1.856 1.348) 2.536 5.345 ( -1.587 1.145 1.924) 2.744 5.376 ( -0.478 3.292 -1.048) 3.487 5.429 ( 0.832 1.040 -3.002) 3.284 ======================= Grid point 66 (30/40) ======================= q-point: ( 0.17 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 3.916 9.160 -6.024) 11.642 0.828 ( 6.151 9.417 3.629) 11.819 0.950 ( 2.384 9.232 -2.912) 9.970 0.998 ( 3.459 7.008 5.942) 9.818 1.148 ( -0.418 -2.306 -0.385) 2.375 1.188 ( -0.327 -4.258 2.305) 4.853 1.235 ( 1.841 -2.303 -0.875) 3.076 1.258 ( -0.660 -4.138 -0.480) 4.218 1.278 ( 2.527 -1.446 0.489) 2.952 1.317 ( 1.619 0.282 -3.137) 3.541 1.384 ( 2.000 -2.065 -0.436) 2.908 1.403 ( -1.608 -3.001 5.139) 6.164 1.491 ( 0.513 -5.031 -5.252) 7.291 1.513 ( 1.020 -6.324 2.183) 6.767 1.598 ( -0.092 -1.687 0.856) 1.894 1.609 ( -3.030 2.163 3.180) 4.897 1.660 ( 2.472 -3.436 -2.423) 4.877 1.674 ( 0.813 -2.109 1.667) 2.809 1.714 ( 1.687 -1.064 -2.289) 3.036 1.747 ( -1.318 0.961 -0.406) 1.681 1.773 ( -3.500 -3.037 1.572) 4.893 1.816 ( 5.432 2.839 -4.311) 7.493 1.885 ( -2.513 -0.915 0.534) 2.728 1.907 ( 1.239 -0.830 0.614) 1.613 1.943 ( -2.222 -0.884 -2.385) 3.378 1.956 ( 1.570 -1.505 0.166) 2.181 2.006 ( 3.132 -1.826 2.974) 4.689 2.061 ( -1.751 -1.808 -2.678) 3.675 2.084 ( 1.704 -0.658 1.912) 2.644 2.093 ( 1.439 -1.207 0.077) 1.880 2.147 ( 2.215 -1.282 0.743) 2.665 2.181 ( 3.927 -2.460 0.858) 4.713 2.285 ( -1.367 0.659 -1.002) 1.819 2.327 ( -0.324 -1.141 -1.784) 2.143 2.382 ( 0.576 1.451 -0.801) 1.754 2.391 ( 1.450 0.413 0.157) 1.516 2.518 ( -2.837 0.578 0.064) 2.896 2.558 ( -1.806 -0.959 1.481) 2.525 2.583 ( -0.704 0.579 0.909) 1.287 2.615 ( -0.186 -1.004 0.389) 1.092 2.709 ( -0.675 0.425 -0.424) 0.903 2.744 ( 0.534 0.200 -1.273) 1.395 2.775 ( -0.755 -0.371 0.184) 0.861 2.809 ( 0.308 -0.574 -0.033) 0.653 3.003 ( -0.451 2.587 0.010) 2.626 3.026 ( 1.503 1.317 -0.460) 2.050 3.052 ( 0.868 -0.663 -0.034) 1.093 3.089 ( 1.526 -0.777 1.461) 2.251 3.180 ( -1.352 -0.181 0.892) 1.630 3.221 ( -0.419 -1.045 0.692) 1.321 3.238 ( -1.166 0.212 -1.257) 1.728 3.269 ( -0.818 1.070 1.204) 1.807 3.305 ( -1.348 0.448 -0.435) 1.485 3.323 ( -3.150 0.196 0.461) 3.190 3.374 ( 2.238 2.666 -0.274) 3.491 3.395 ( 0.793 -2.567 1.755) 3.210 3.412 ( 2.483 -0.645 0.147) 2.569 3.482 ( -1.576 -0.297 0.592) 1.709 3.510 ( 1.337 -1.752 -0.471) 2.253 3.518 ( -0.454 -0.090 -0.209) 0.508 3.566 ( -1.853 -0.439 -3.680) 4.143 3.607 ( 0.397 -1.736 -1.111) 2.099 3.610 ( 0.150 -1.497 -1.646) 2.230 3.668 ( 1.216 -1.172 2.506) 3.022 3.730 ( -1.866 -1.574 -3.520) 4.284 3.750 ( -0.525 -1.742 1.015) 2.083 3.838 ( 1.205 0.566 2.899) 3.190 3.863 ( 1.061 0.120 1.633) 1.951 3.952 ( -1.235 -1.333 -0.071) 1.819 3.963 ( -1.028 -0.336 0.080) 1.084 4.042 ( -3.561 3.373 0.476) 4.928 4.059 ( -2.484 2.070 0.230) 3.242 4.119 ( -1.915 1.227 -1.809) 2.906 4.135 ( -1.340 0.670 1.954) 2.462 4.158 ( -0.758 1.160 0.013) 1.386 4.186 ( -0.273 1.355 -0.781) 1.587 4.214 ( -0.012 0.861 -1.570) 1.791 4.234 ( 0.114 -0.064 1.699) 1.704 4.338 ( -4.780 1.950 -3.332) 6.144 4.403 ( -0.517 -0.786 1.522) 1.790 4.494 ( 0.930 0.494 -1.246) 1.631 4.509 ( -0.967 -0.782 -1.335) 1.824 4.544 ( 2.321 0.211 2.503) 3.420 4.568 ( 2.449 -0.887 1.223) 2.877 4.647 ( -1.118 0.294 0.803) 1.407 4.680 ( 0.732 0.453 -1.803) 1.999 4.701 ( -2.277 -1.376 0.238) 2.671 4.739 ( 0.195 -2.522 0.372) 2.557 4.814 ( -0.055 1.272 -0.361) 1.323 4.859 ( 0.302 -0.549 -0.444) 0.768 4.895 ( -2.077 1.615 -0.273) 2.645 4.930 ( -0.275 -0.217 -0.806) 0.879 4.947 ( -0.059 0.749 0.816) 1.109 4.968 ( -0.516 0.176 -1.363) 1.468 5.010 ( -1.509 0.374 0.318) 1.587 5.030 ( -0.373 0.387 1.952) 2.024 5.102 ( 1.161 0.921 0.999) 1.787 5.111 ( 1.469 0.022 0.989) 1.771 5.121 ( 0.343 1.571 -1.477) 2.183 5.156 ( 1.681 1.019 -0.218) 1.978 5.169 ( 0.535 1.992 -0.796) 2.211 5.205 ( 1.620 -0.110 -0.054) 1.625 5.295 ( 0.462 1.688 -0.082) 1.752 5.305 ( 0.248 1.681 0.721) 1.846 5.318 ( -0.466 2.797 -1.674) 3.293 5.361 ( 1.427 1.609 1.171) 2.449 5.398 ( 1.486 -0.142 2.784) 3.159 5.428 ( 1.997 -0.259 -2.578) 3.271 ======================= Grid point 68 (31/40) ======================= q-point: ( 0.33 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 7.050 8.375 -4.139) 11.703 0.949 ( 7.415 9.192 -3.624) 12.353 1.014 ( 5.079 5.320 1.576) 7.522 1.090 ( -1.276 -0.568 -2.487) 2.853 1.141 ( 0.701 5.989 4.300) 7.406 1.156 ( -3.703 -1.450 -0.325) 3.990 1.228 ( 0.298 -0.481 2.203) 2.275 1.295 ( -2.257 2.660 0.779) 3.574 1.325 ( -1.089 0.848 -2.178) 2.578 1.331 ( 5.653 -3.600 1.344) 6.835 1.375 ( 0.224 -2.138 -5.675) 6.069 1.429 ( 2.637 -4.631 1.178) 5.458 1.482 ( 0.472 -1.298 -1.997) 2.428 1.517 ( -2.012 -2.943 1.110) 3.734 1.567 ( 1.472 -3.191 -1.346) 3.763 1.608 ( 0.526 -1.761 -1.436) 2.332 1.662 ( -0.986 -5.205 1.951) 5.646 1.690 ( -0.387 -3.972 0.563) 4.030 1.736 ( -0.878 -3.528 -0.318) 3.650 1.753 ( 0.200 -3.680 0.516) 3.721 1.781 ( 3.041 -1.091 2.229) 3.925 1.821 ( 1.826 -0.137 -1.740) 2.526 1.844 ( -0.311 -0.270 -2.641) 2.673 1.907 ( -1.396 -3.467 -2.709) 4.616 1.926 ( 3.291 -0.382 -0.174) 3.318 2.002 ( 2.877 -0.805 0.973) 3.142 2.057 ( -1.028 -0.766 -2.693) 2.983 2.083 ( 1.136 0.275 2.695) 2.938 2.110 ( 2.903 0.888 3.110) 4.346 2.164 ( 0.933 -2.575 2.082) 3.440 2.186 ( 2.070 -1.306 0.159) 2.453 2.215 ( -0.920 0.989 -2.543) 2.880 2.260 ( 1.055 -2.320 1.725) 3.077 2.305 ( -1.160 -1.776 -0.248) 2.136 2.369 ( -1.350 2.113 1.459) 2.901 2.412 ( 1.029 -0.012 -0.518) 1.152 2.475 ( -1.768 0.505 0.021) 1.838 2.539 ( -1.871 -1.267 -0.483) 2.310 2.577 ( -0.928 1.373 0.585) 1.758 2.609 ( -0.723 -0.464 0.157) 0.873 2.698 ( 0.017 1.057 0.457) 1.152 2.744 ( 0.403 0.752 0.831) 1.191 2.776 ( 0.589 -1.533 0.106) 1.646 2.803 ( -0.733 -1.209 -0.191) 1.426 3.003 ( 0.451 2.676 0.095) 2.715 3.049 ( 1.498 1.635 -1.140) 2.493 3.081 ( 1.105 -0.773 -0.030) 1.349 3.119 ( 1.693 -1.031 0.710) 2.105 3.169 ( -2.032 0.099 -0.002) 2.034 3.196 ( -1.951 -0.300 -0.662) 2.082 3.206 ( -0.330 2.130 -1.285) 2.510 3.246 ( -1.757 0.459 0.526) 1.891 3.272 ( -2.719 0.004 0.301) 2.735 3.296 ( -2.764 0.351 1.719) 3.274 3.368 ( -1.683 0.727 -0.613) 1.933 3.418 ( 1.598 2.204 2.390) 3.622 3.441 ( 0.396 1.681 -1.540) 2.314 3.486 ( 0.916 -0.602 -0.138) 1.105 3.513 ( -0.599 0.827 -1.031) 1.451 3.537 ( 2.440 -0.827 -0.592) 2.644 3.566 ( 5.080 -1.483 1.034) 5.392 3.594 ( 0.883 -2.171 -0.634) 2.428 3.631 ( 1.916 -0.985 -0.239) 2.168 3.673 ( 0.176 -1.569 -1.741) 2.350 3.710 ( -0.199 0.355 2.209) 2.247 3.759 ( -0.648 -1.623 1.946) 2.616 3.829 ( -2.555 -0.567 -1.149) 2.858 3.859 ( -1.692 -0.237 0.154) 1.715 3.917 ( -2.866 -0.490 0.234) 2.917 3.956 ( -1.061 -2.409 0.307) 2.650 3.966 ( -4.151 2.439 -0.802) 4.880 4.015 ( -2.152 -0.291 -0.008) 2.172 4.083 ( 0.743 2.168 -0.762) 2.416 4.127 ( -1.279 0.180 0.852) 1.547 4.165 ( -0.043 0.738 0.817) 1.102 4.173 ( -0.505 0.965 0.034) 1.090 4.182 ( -1.441 1.202 -1.042) 2.146 4.242 ( -1.120 0.832 0.944) 1.685 4.250 ( -1.183 1.107 0.110) 1.624 4.400 ( -0.421 -4.653 -0.324) 4.683 4.497 ( 0.110 0.965 0.515) 1.099 4.514 ( 0.662 -0.577 1.408) 1.660 4.580 ( 0.703 1.666 -0.213) 1.821 4.629 ( 0.920 0.650 1.257) 1.688 4.633 ( -0.366 -0.854 0.312) 0.980 4.654 ( -1.268 -0.123 0.582) 1.401 4.683 ( 0.035 -0.047 -0.355) 0.360 4.736 ( 0.013 -1.834 -1.140) 2.159 4.821 ( 0.374 0.400 0.032) 0.549 4.836 ( -3.535 1.723 -0.292) 3.943 4.868 ( 1.776 -1.771 -0.071) 2.509 4.903 ( -1.013 0.582 -1.374) 1.804 4.915 ( -1.451 -0.276 -2.200) 2.650 4.951 ( 0.711 0.266 -1.891) 2.038 4.990 ( -0.856 -0.222 0.303) 0.934 5.032 ( -0.751 -1.883 -0.092) 2.030 5.119 ( 1.086 2.534 -0.246) 2.768 5.137 ( 0.372 2.141 -0.052) 2.174 5.160 ( 1.072 1.124 1.027) 1.862 5.169 ( 0.432 0.952 1.325) 1.688 5.200 ( 1.633 1.661 0.415) 2.366 5.230 ( 1.526 -0.037 -0.063) 1.527 5.289 ( 0.103 3.427 -0.236) 3.437 5.318 ( -0.753 2.786 1.477) 3.243 5.332 ( 2.535 -0.017 -0.826) 2.666 5.392 ( 1.223 -0.547 -0.735) 1.528 5.434 ( 1.841 -1.938 -1.657) 3.145 5.449 ( 0.080 -1.130 2.212) 2.485 ======================= Grid point 69 (32/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 3.474 3.638 -1.095) 5.148 0.967 ( -2.941 3.634 -4.959) 6.815 1.058 ( 5.754 5.470 -0.697) 7.969 1.074 ( -5.759 3.774 -1.499) 7.047 1.137 ( 1.583 4.600 0.216) 4.870 1.159 ( -0.656 2.936 -0.740) 3.098 1.170 ( -2.647 2.859 3.742) 5.403 1.271 ( 0.721 -0.858 -4.680) 4.813 1.327 ( -0.533 0.654 3.241) 3.349 1.338 ( -0.062 1.647 2.570) 3.053 1.372 ( -1.727 0.754 0.116) 1.888 1.450 ( -0.615 -1.981 -0.750) 2.206 1.504 ( 2.674 -1.823 -0.559) 3.284 1.528 ( 2.814 -4.230 -1.088) 5.196 1.557 ( 0.391 -3.510 -1.718) 3.927 1.587 ( -1.289 -4.742 -3.079) 5.799 1.662 ( 0.591 -4.410 -0.127) 4.451 1.680 ( -3.347 -6.588 -0.520) 7.408 1.737 ( -0.170 -3.333 2.522) 4.183 1.755 ( -0.997 -4.363 0.786) 4.544 1.791 ( -2.012 -2.249 0.320) 3.034 1.815 ( 3.351 -3.985 -3.520) 6.285 1.867 ( 0.633 -0.395 2.563) 2.669 1.905 ( 2.313 -3.237 -0.842) 4.066 1.999 ( -1.124 -1.331 -0.894) 1.958 2.013 ( 0.964 -0.007 -0.809) 1.258 2.067 ( 0.671 1.488 2.715) 3.168 2.106 ( 0.712 0.227 2.203) 2.326 2.136 ( -2.867 0.231 -2.152) 3.592 2.161 ( -2.926 0.504 -2.016) 3.589 2.178 ( -0.745 -2.454 1.120) 2.799 2.197 ( 3.072 -1.815 -0.348) 3.585 2.286 ( 1.205 0.928 2.443) 2.878 2.327 ( 1.080 -0.552 0.624) 1.364 2.377 ( -0.039 1.755 1.945) 2.620 2.415 ( -0.213 0.568 -1.560) 1.674 2.446 ( 0.007 -0.691 -0.091) 0.697 2.488 ( -0.325 -2.177 -2.730) 3.507 2.575 ( -0.216 1.110 1.518) 1.893 2.595 ( -1.079 0.116 0.016) 1.085 2.728 ( 1.228 0.656 1.987) 2.426 2.749 ( -1.027 0.427 0.289) 1.149 2.794 ( 0.792 -1.646 0.303) 1.851 2.796 ( -0.316 -1.213 -0.017) 1.253 3.016 ( -0.036 1.733 0.661) 1.855 3.047 ( 0.643 0.858 -1.804) 2.098 3.101 ( 0.631 0.947 0.674) 1.322 3.134 ( 0.010 -0.109 -1.729) 1.732 3.146 ( -0.140 2.516 -0.439) 2.558 3.155 ( -1.716 1.215 -0.911) 2.291 3.208 ( -1.677 -0.198 0.504) 1.762 3.210 ( 1.940 -0.760 0.103) 2.086 3.235 ( 0.214 -0.523 0.339) 0.659 3.253 ( -1.967 -0.340 -0.708) 2.118 3.358 ( 0.186 1.690 1.675) 2.386 3.415 ( -0.312 1.859 -2.525) 3.151 3.474 ( 0.141 2.225 3.088) 3.808 3.506 ( -0.470 0.089 0.427) 0.641 3.537 ( 2.228 -1.954 -0.203) 2.970 3.552 ( 0.836 0.779 -2.057) 2.353 3.592 ( -0.907 -0.136 1.604) 1.848 3.638 ( 0.888 -1.929 -1.658) 2.694 3.658 ( 1.022 -1.112 0.113) 1.515 3.669 ( -1.231 -1.049 -0.058) 1.618 3.734 ( 0.770 1.989 3.244) 3.882 3.770 ( -1.926 0.180 3.372) 3.887 3.804 ( 1.723 -1.178 -1.243) 2.429 3.849 ( -0.139 0.565 0.210) 0.619 3.881 ( 0.316 -1.007 -0.102) 1.060 3.888 ( -0.685 1.907 -2.620) 3.312 3.936 ( 0.031 -4.024 0.760) 4.095 3.980 ( -1.051 -1.946 -2.149) 3.083 4.093 ( -0.912 1.560 1.150) 2.142 4.126 ( -0.403 1.216 1.528) 1.994 4.139 ( 1.266 0.226 -2.182) 2.532 4.153 ( -0.570 0.911 -0.666) 1.264 4.202 ( 0.177 1.746 1.962) 2.633 4.230 ( 0.457 1.439 -0.539) 1.603 4.289 ( 1.752 -1.678 3.829) 4.533 4.369 ( -1.633 -3.712 -2.609) 4.822 4.513 ( 0.520 0.277 0.861) 1.044 4.521 ( -0.604 -0.479 0.402) 0.869 4.598 ( 0.612 1.637 1.854) 2.548 4.630 ( -0.356 0.145 0.972) 1.046 4.644 ( -0.747 0.073 -0.102) 0.758 4.654 ( -0.246 -0.801 1.121) 1.400 4.674 ( 0.013 0.070 -1.202) 1.204 4.715 ( 0.503 -0.820 -2.901) 3.057 4.802 ( 0.029 1.760 1.508) 2.318 4.834 ( 0.781 1.373 -0.031) 1.580 4.863 ( -1.072 -0.703 -1.670) 2.105 4.874 ( 0.043 0.703 -1.760) 1.896 4.926 ( 2.190 -2.468 1.083) 3.473 4.955 ( 0.655 -1.424 -0.739) 1.733 4.981 ( 0.301 -0.377 -0.190) 0.519 4.995 ( -1.748 -1.578 -1.544) 2.816 5.127 ( -0.975 1.643 -0.329) 1.939 5.134 ( 0.878 1.963 -0.523) 2.213 5.170 ( -0.014 0.861 0.150) 0.874 5.179 ( -0.188 1.865 -0.158) 1.881 5.222 ( -1.468 1.356 2.668) 3.333 5.255 ( 1.086 0.342 -0.354) 1.192 5.304 ( 0.007 3.391 0.619) 3.447 5.311 ( -0.213 3.231 0.725) 3.318 5.359 ( 0.831 -0.501 -0.289) 1.012 5.380 ( -0.545 -1.340 -1.998) 2.467 5.447 ( -2.178 -1.630 1.036) 2.911 5.463 ( 2.133 -2.023 -0.212) 2.947 ======================= Grid point 71 (33/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -6.495 10.934 -2.201) 12.907 0.881 ( -8.779 8.995 0.393) 12.575 1.034 ( 1.968 0.362 0.366) 2.034 1.060 ( -2.947 2.044 -1.187) 3.778 1.134 ( 1.388 -0.787 2.428) 2.906 1.162 ( -2.012 -0.338 2.878) 3.527 1.238 ( 0.778 1.252 -0.934) 1.745 1.252 ( 0.698 1.256 -0.173) 1.447 1.301 ( -2.404 3.261 1.353) 4.271 1.361 ( -5.869 -3.906 -0.576) 7.073 1.386 ( 1.361 2.334 -3.592) 4.495 1.413 ( -0.373 -2.855 2.144) 3.590 1.468 ( 0.195 -0.636 0.046) 0.666 1.517 ( -4.356 -4.383 0.401) 6.193 1.542 ( 3.667 0.732 -1.319) 3.965 1.598 ( 3.506 -3.521 -0.979) 5.064 1.648 ( -1.177 -7.287 1.244) 7.486 1.685 ( -0.895 -0.425 2.025) 2.255 1.736 ( -1.151 -0.336 0.606) 1.344 1.743 ( -1.829 -4.207 1.577) 4.850 1.772 ( 0.853 -3.678 -0.906) 3.883 1.851 ( 0.266 -1.795 -3.025) 3.528 1.863 ( -0.947 -1.786 -0.799) 2.174 1.906 ( 0.515 -2.754 -2.438) 3.714 1.940 ( -2.091 -0.881 -1.259) 2.595 1.999 ( -1.232 -2.043 1.027) 2.597 2.028 ( -1.883 -0.937 0.007) 2.103 2.078 ( 0.035 -2.995 2.287) 3.769 2.134 ( -0.980 -1.638 1.170) 2.239 2.146 ( -1.269 -2.784 1.443) 3.383 2.183 ( -0.049 2.125 -0.402) 2.163 2.263 ( -2.042 -0.114 -0.245) 2.060 2.276 ( 1.662 0.168 -0.893) 1.894 2.317 ( -1.260 0.091 -2.599) 2.889 2.405 ( 0.442 1.568 -0.546) 1.718 2.415 ( 1.511 0.886 -0.067) 1.753 2.490 ( 3.141 -1.707 -1.448) 3.857 2.497 ( 3.383 -0.809 2.169) 4.099 2.572 ( -0.988 0.287 0.600) 1.191 2.590 ( -0.794 0.013 1.646) 1.828 2.721 ( -1.101 1.014 -0.800) 1.697 2.767 ( -0.233 -0.100 -0.390) 0.465 2.781 ( 0.424 -1.242 0.471) 1.394 2.796 ( -0.265 -0.701 -0.334) 0.820 3.007 ( -0.798 1.945 0.039) 2.103 3.040 ( -0.008 0.959 -0.798) 1.247 3.089 ( -1.197 1.061 -0.517) 1.682 3.120 ( -0.636 0.593 0.866) 1.227 3.144 ( 0.969 1.343 1.281) 2.094 3.176 ( 1.110 -0.395 -0.358) 1.232 3.195 ( 1.401 -0.730 0.153) 1.588 3.231 ( 0.978 1.160 0.918) 1.773 3.270 ( 3.108 -2.071 0.813) 3.823 3.299 ( 3.934 -0.147 1.126) 4.095 3.384 ( -0.378 1.464 -1.214) 1.939 3.403 ( 1.667 2.079 1.121) 2.891 3.463 ( -2.734 -0.087 -0.128) 2.738 3.467 ( -3.027 3.238 -0.061) 4.433 3.513 ( -0.467 -1.824 -0.532) 1.956 3.558 ( -0.312 -1.479 -1.454) 2.097 3.596 ( -3.720 -0.790 -1.789) 4.202 3.603 ( -1.706 -1.065 -0.374) 2.046 3.632 ( -0.289 -2.013 -0.051) 2.035 3.651 ( -0.903 -2.031 0.032) 2.223 3.746 ( -1.013 2.594 -1.047) 2.975 3.776 ( 0.096 0.191 1.086) 1.107 3.827 ( 1.138 2.932 0.335) 3.163 3.873 ( 1.445 -2.330 2.782) 3.906 3.884 ( 1.946 -0.308 -2.168) 2.929 3.938 ( 4.696 1.755 -0.275) 5.020 3.953 ( 2.311 -3.171 0.875) 4.020 3.998 ( 2.507 -2.035 0.803) 3.327 4.086 ( -0.916 1.175 0.402) 1.543 4.119 ( 0.256 2.677 0.077) 2.691 4.157 ( 0.288 -0.461 0.361) 0.652 4.178 ( 2.935 -0.661 0.053) 3.009 4.223 ( 0.423 1.339 0.989) 1.717 4.228 ( 0.513 1.542 -2.017) 2.590 4.298 ( -0.655 -0.848 -2.726) 2.929 4.372 ( 1.732 -2.265 2.187) 3.593 4.515 ( 0.292 0.493 -0.123) 0.586 4.537 ( 0.567 -0.513 -0.208) 0.792 4.573 ( -3.302 0.879 -0.288) 3.429 4.623 ( -1.339 -0.453 1.416) 2.001 4.649 ( 0.459 0.586 0.460) 0.875 4.676 ( 0.658 1.039 -0.277) 1.261 4.682 ( 1.313 -0.500 0.891) 1.663 4.704 ( 1.501 -0.443 -1.546) 2.200 4.824 ( 0.722 0.043 0.644) 0.969 4.842 ( 0.600 0.504 -0.605) 0.990 4.852 ( 0.976 1.313 -0.267) 1.657 4.885 ( 1.601 -0.575 0.261) 1.721 4.901 ( -1.818 -1.665 -1.646) 2.964 4.928 ( -1.305 -0.403 -0.698) 1.534 4.998 ( 1.519 -0.043 -0.206) 1.533 5.019 ( 1.916 -1.560 1.084) 2.698 5.103 ( -1.472 1.385 0.636) 2.119 5.139 ( 0.137 0.792 -0.238) 0.838 5.165 ( -0.502 2.066 0.024) 2.126 5.172 ( -1.141 1.425 0.723) 1.963 5.207 ( -1.914 1.757 0.400) 2.628 5.250 ( -1.702 0.523 -0.562) 1.868 5.289 ( -0.130 2.554 -0.017) 2.557 5.327 ( -1.609 0.505 -0.458) 1.747 5.349 ( 0.651 1.998 0.060) 2.102 5.359 ( -0.660 -0.222 0.074) 0.701 5.405 ( -3.062 -0.908 0.980) 3.341 5.486 ( 0.597 -1.206 -0.699) 1.516 ======================= Grid point 72 (34/40) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -3.176 15.491 0.671) 15.827 0.788 ( -4.002 13.367 4.576) 14.685 0.969 ( -2.693 3.957 -4.542) 6.599 1.069 ( -1.174 -0.731 1.496) 2.038 1.136 ( -5.165 3.454 4.905) 7.916 1.167 ( -3.789 -1.652 -3.035) 5.128 1.195 ( -0.009 -4.302 4.414) 6.163 1.214 ( -3.645 -4.251 1.940) 5.926 1.253 ( -3.120 0.771 4.093) 5.204 1.314 ( -0.599 -1.649 -1.318) 2.195 1.339 ( 0.610 2.733 -3.310) 4.336 1.441 ( 2.237 -5.199 0.912) 5.733 1.459 ( 0.947 -4.987 -0.020) 5.076 1.570 ( -1.154 -1.047 -0.199) 1.571 1.579 ( 1.027 -0.401 2.347) 2.593 1.588 ( 1.292 -2.744 0.191) 3.040 1.663 ( -1.853 -4.315 0.852) 4.772 1.689 ( -3.106 -1.315 -0.428) 3.400 1.710 ( 0.648 -1.695 -2.425) 3.029 1.737 ( 2.671 -1.461 0.527) 3.089 1.773 ( 0.573 0.718 -0.604) 1.099 1.806 ( -2.618 -4.237 -1.021) 5.084 1.844 ( 2.795 -1.104 2.334) 3.805 1.916 ( 2.285 -1.015 -0.604) 2.572 1.947 ( 0.800 -0.626 -0.820) 1.306 1.975 ( 1.528 -3.435 -2.504) 4.518 2.022 ( -1.876 -1.189 1.023) 2.446 2.082 ( -3.724 0.140 -2.865) 4.700 2.096 ( -1.612 0.650 -0.456) 1.797 2.157 ( 1.064 -2.717 2.292) 3.710 2.168 ( -1.395 -2.773 -2.377) 3.909 2.212 ( -2.486 0.915 1.236) 2.923 2.220 ( -2.699 -2.000 -3.116) 4.582 2.289 ( -0.987 -1.295 2.307) 2.824 2.408 ( 0.028 1.780 -0.956) 2.020 2.419 ( 1.378 1.248 -2.774) 3.340 2.533 ( 3.150 -0.448 -1.398) 3.475 2.568 ( 0.628 -0.044 1.341) 1.481 2.584 ( 1.169 0.009 0.715) 1.371 2.590 ( -0.965 -0.345 2.246) 2.469 2.703 ( -0.428 0.893 0.105) 0.996 2.733 ( -0.864 -0.909 -0.889) 1.537 2.791 ( 1.029 0.125 -0.916) 1.383 2.808 ( 0.001 -0.255 0.424) 0.494 3.002 ( 0.394 2.107 -0.105) 2.146 3.031 ( -0.370 0.898 -0.419) 1.058 3.067 ( -1.179 -0.688 -0.929) 1.651 3.100 ( -0.898 -1.105 0.159) 1.433 3.189 ( 1.370 1.495 2.067) 2.896 3.218 ( 1.765 0.727 0.353) 1.941 3.235 ( 2.044 -0.363 -0.334) 2.103 3.267 ( 1.521 0.807 1.360) 2.195 3.279 ( -1.354 0.386 -1.010) 1.733 3.349 ( 0.074 2.454 -1.575) 2.917 3.393 ( -2.519 0.443 -0.595) 2.626 3.415 ( 2.700 -3.086 1.946) 4.538 3.428 ( -0.515 0.046 -0.225) 0.564 3.456 ( -0.620 -1.900 1.973) 2.809 3.492 ( -0.947 -0.732 -0.278) 1.229 3.519 ( -1.518 -1.983 -1.806) 3.082 3.528 ( 0.277 0.203 -0.493) 0.601 3.578 ( 0.755 -0.408 0.458) 0.973 3.605 ( -1.085 -0.556 -0.620) 1.368 3.655 ( 0.280 -2.315 1.538) 2.794 3.736 ( -0.075 1.131 -1.586) 1.949 3.784 ( 0.883 -0.393 -1.554) 1.830 3.853 ( 0.491 2.054 0.699) 2.225 3.894 ( 1.633 -1.669 0.783) 2.464 3.929 ( -0.456 -1.386 1.912) 2.405 3.979 ( 1.141 -2.098 -2.196) 3.244 4.031 ( 0.317 1.163 3.164) 3.386 4.059 ( 5.384 2.545 0.646) 5.990 4.075 ( 0.278 -0.046 -1.150) 1.184 4.143 ( 1.169 1.419 1.307) 2.256 4.166 ( 0.371 0.024 0.377) 0.529 4.182 ( -0.517 1.631 -1.458) 2.248 4.216 ( 0.228 -0.285 -1.879) 1.914 4.266 ( 1.911 2.496 1.568) 3.512 4.293 ( 2.490 1.075 -1.339) 3.024 4.397 ( 0.047 -3.263 0.871) 3.378 4.484 ( -2.559 1.715 -0.197) 3.087 4.522 ( 0.132 -0.458 -1.731) 1.795 4.561 ( -0.339 -0.166 1.195) 1.254 4.599 ( -2.010 -0.647 -1.161) 2.410 4.651 ( 0.016 0.662 -0.029) 0.662 4.678 ( 0.084 1.205 0.557) 1.331 4.704 ( 1.721 0.187 -1.291) 2.159 4.739 ( 1.058 -1.566 0.560) 1.972 4.823 ( -0.020 -0.666 -2.016) 2.123 4.844 ( -0.038 -1.426 1.582) 2.130 4.875 ( 1.401 1.068 0.920) 1.988 4.906 ( 0.902 1.299 1.065) 1.907 4.912 ( 0.634 0.646 1.472) 1.727 4.938 ( 1.434 0.377 1.018) 1.798 5.024 ( 1.719 0.989 -0.624) 2.079 5.054 ( 1.539 -0.505 0.291) 1.646 5.091 ( -0.562 1.683 0.527) 1.851 5.124 ( -2.450 0.035 1.025) 2.656 5.138 ( -2.255 1.977 -1.284) 3.262 5.152 ( -1.183 1.129 -0.152) 1.642 5.170 ( -1.063 -0.041 -1.074) 1.511 5.203 ( -1.878 1.206 -0.258) 2.247 5.284 ( -0.724 1.919 0.196) 2.061 5.299 ( 0.381 1.916 -0.102) 1.956 5.336 ( -1.330 0.008 -0.696) 1.502 5.359 ( -1.854 -0.157 2.011) 2.740 5.382 ( 0.122 3.390 -0.045) 3.393 5.466 ( -0.875 0.250 -2.094) 2.283 ======================= Grid point 73 (35/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -0.850 -3.458 0.231) 3.568 0.935 ( -0.850 3.458 0.231) 3.568 0.997 ( 0.732 -3.241 0.665) 3.389 0.997 ( 0.732 3.241 0.665) 3.389 1.096 ( -0.184 -2.537 3.642) 4.442 1.096 ( -0.184 2.537 3.642) 4.442 1.157 ( -2.576 -2.349 1.858) 3.950 1.157 ( -2.576 2.349 1.858) 3.950 1.276 ( 3.187 -3.147 -2.056) 4.928 1.276 ( 3.187 3.147 -2.056) 4.928 1.367 ( 1.643 -2.645 0.444) 3.145 1.367 ( 1.643 2.645 0.444) 3.145 1.426 ( -2.476 -2.241 -2.902) 4.424 1.426 ( -2.476 2.241 -2.902) 4.424 1.593 ( 0.401 -0.441 0.430) 0.735 1.593 ( 0.401 0.441 0.430) 0.735 1.650 ( 0.296 -1.979 1.304) 2.388 1.650 ( 0.296 1.979 1.304) 2.388 1.728 ( -2.158 -3.229 3.859) 5.475 1.728 ( -2.158 3.229 3.859) 5.475 1.840 ( 2.417 -2.174 -0.900) 3.373 1.840 ( 2.417 2.174 -0.900) 3.373 1.871 ( -0.258 -0.813 -0.220) 0.880 1.871 ( -0.258 0.813 -0.220) 0.880 1.933 ( 0.160 -1.718 -2.517) 3.051 1.933 ( 0.160 1.718 -2.517) 3.051 2.023 ( 0.289 -2.105 0.466) 2.175 2.023 ( 0.289 2.105 0.466) 2.175 2.057 ( -1.285 -1.676 -0.510) 2.173 2.057 ( -1.285 1.676 -0.510) 2.173 2.120 ( -0.045 -1.818 -2.410) 3.019 2.120 ( -0.045 1.818 -2.410) 3.019 2.294 ( 1.397 -1.440 4.175) 4.632 2.294 ( 1.397 1.440 4.175) 4.632 2.398 ( -0.283 -1.464 -4.215) 4.471 2.398 ( -0.283 1.464 -4.215) 4.471 2.563 ( -0.501 -0.166 1.173) 1.286 2.563 ( -0.501 0.166 1.173) 1.286 2.597 ( -0.449 -0.780 -0.421) 0.994 2.597 ( -0.449 0.780 -0.421) 0.994 2.722 ( 0.767 -0.591 0.611) 1.145 2.722 ( 0.767 0.591 0.611) 1.145 2.798 ( -0.026 -0.206 -0.677) 0.708 2.798 ( -0.026 0.206 -0.677) 0.708 3.029 ( 0.189 -0.644 -0.263) 0.720 3.029 ( 0.189 0.644 -0.263) 0.720 3.052 ( -0.133 -1.116 -0.482) 1.222 3.052 ( -0.133 1.116 -0.482) 1.222 3.203 ( -0.531 -0.596 -1.233) 1.469 3.203 ( -0.531 0.596 -1.233) 1.469 3.282 ( -1.334 -1.884 0.588) 2.382 3.282 ( -1.334 1.884 0.588) 2.382 3.315 ( 0.287 -0.241 0.638) 0.740 3.315 ( 0.287 0.241 0.638) 0.740 3.387 ( -1.784 -0.459 -0.394) 1.884 3.387 ( -1.784 0.459 -0.394) 1.884 3.415 ( 1.947 -2.504 -1.072) 3.348 3.415 ( 1.947 2.504 -1.072) 3.348 3.510 ( 1.192 -1.278 1.169) 2.102 3.510 ( 1.192 1.278 1.169) 2.102 3.553 ( 0.515 -0.813 2.584) 2.758 3.553 ( 0.515 0.813 2.584) 2.758 3.635 ( 0.021 -2.326 -0.858) 2.479 3.635 ( 0.021 2.326 -0.858) 2.479 3.741 ( 0.267 -2.530 -1.892) 3.170 3.741 ( 0.267 2.530 -1.892) 3.170 3.850 ( -1.746 -0.478 -2.388) 2.996 3.850 ( -1.746 0.478 -2.388) 2.996 3.945 ( -0.022 -0.885 2.762) 2.901 3.945 ( -0.022 0.885 2.762) 2.901 4.111 ( 0.524 -1.375 3.451) 3.752 4.111 ( 0.524 1.375 3.451) 3.752 4.148 ( -0.574 -1.639 -1.278) 2.156 4.148 ( -0.574 1.639 -1.278) 2.156 4.188 ( 0.287 -0.357 1.109) 1.200 4.188 ( 0.287 0.357 1.109) 1.200 4.244 ( -0.140 -2.845 -3.046) 4.170 4.244 ( -0.140 2.845 -3.046) 4.170 4.411 ( 2.602 -1.616 3.806) 4.886 4.411 ( 2.602 1.616 3.806) 4.886 4.477 ( -1.123 -1.404 -0.988) 2.052 4.477 ( -1.123 1.404 -0.988) 2.052 4.537 ( -1.002 -1.148 -1.666) 2.258 4.537 ( -1.002 1.148 -1.666) 2.258 4.679 ( 0.032 -1.679 0.595) 1.781 4.679 ( 0.032 1.679 0.595) 1.781 4.703 ( -0.100 -1.088 -1.307) 1.703 4.703 ( -0.100 1.088 -1.307) 1.703 4.855 ( 0.888 -0.910 0.546) 1.384 4.855 ( 0.888 0.910 0.546) 1.384 4.917 ( 0.030 -0.984 -0.385) 1.057 4.917 ( 0.030 0.984 -0.385) 1.057 4.960 ( 0.101 -0.612 1.834) 1.936 4.960 ( 0.101 0.612 1.834) 1.936 5.045 ( -2.054 -0.847 -0.995) 2.434 5.045 ( -2.054 0.847 -0.995) 2.434 5.100 ( -0.167 -0.912 0.842) 1.252 5.100 ( -0.167 0.912 0.842) 1.252 5.129 ( 1.247 -0.486 -0.444) 1.410 5.129 ( 1.247 0.486 -0.444) 1.410 5.196 ( 0.719 -0.231 -0.225) 0.788 5.196 ( 0.719 0.231 -0.225) 0.788 5.307 ( -0.617 -0.179 -0.524) 0.829 5.307 ( -0.617 0.179 -0.524) 0.829 5.349 ( -0.163 -0.818 2.450) 2.588 5.349 ( -0.163 0.818 2.450) 2.588 5.428 ( 0.225 -1.339 -2.664) 2.990 5.428 ( 0.225 1.339 -2.664) 2.990 ======================= Grid point 75 (36/40) ======================= q-point: ( 0.17 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 2.525 -4.009 1.311) 4.916 0.962 ( 2.525 4.009 1.311) 4.916 1.047 ( 4.072 -4.134 -1.124) 5.910 1.047 ( 4.072 4.134 -1.124) 5.910 1.133 ( 0.699 -5.618 -1.194) 5.786 1.133 ( 0.699 5.618 -1.194) 5.786 1.181 ( 2.298 -5.233 5.370) 7.842 1.181 ( 2.298 5.233 5.370) 7.842 1.263 ( 1.029 -2.611 -3.262) 4.303 1.263 ( 1.029 2.611 -3.262) 4.303 1.387 ( 2.392 -2.451 -2.619) 4.311 1.387 ( 2.392 2.451 -2.619) 4.311 1.425 ( 0.637 -3.216 1.717) 3.701 1.425 ( 0.637 3.216 1.717) 3.701 1.598 ( -0.974 -1.535 -0.262) 1.836 1.598 ( -0.974 1.535 -0.262) 1.836 1.660 ( 0.368 -3.041 0.126) 3.066 1.660 ( 0.368 3.041 0.126) 3.066 1.702 ( -4.398 -2.098 2.206) 5.349 1.702 ( -4.398 2.098 2.206) 5.349 1.822 ( -0.722 -3.742 -1.196) 3.994 1.822 ( -0.722 3.742 -1.196) 3.994 1.898 ( 2.337 -2.505 0.045) 3.426 1.898 ( 2.337 2.505 0.045) 3.426 1.925 ( 0.146 -0.485 -2.845) 2.889 1.925 ( 0.146 0.485 -2.845) 2.889 2.007 ( 0.355 -2.843 1.785) 3.375 2.007 ( 0.355 2.843 1.785) 3.375 2.090 ( 2.344 -0.772 1.422) 2.848 2.090 ( 2.344 0.772 1.422) 2.848 2.138 ( 2.907 -0.697 -0.349) 3.009 2.138 ( 2.907 0.697 -0.349) 3.009 2.301 ( -1.751 -0.988 -1.969) 2.814 2.301 ( -1.751 0.988 -1.969) 2.814 2.398 ( 2.050 -0.411 -0.185) 2.099 2.398 ( 2.050 0.411 -0.185) 2.099 2.535 ( -2.608 -1.058 0.712) 2.904 2.535 ( -2.608 1.058 0.712) 2.904 2.597 ( -0.284 -0.815 1.140) 1.430 2.597 ( -0.284 0.815 1.140) 1.430 2.728 ( 0.230 -1.223 -1.150) 1.694 2.728 ( 0.230 1.223 -1.150) 1.694 2.789 ( -0.664 -1.202 0.060) 1.374 2.789 ( -0.664 1.202 0.060) 1.374 3.040 ( 1.507 -0.465 -0.232) 1.595 3.040 ( 1.507 0.465 -0.232) 1.595 3.057 ( 0.706 -2.215 -0.108) 2.327 3.057 ( 0.706 2.215 -0.108) 2.327 3.188 ( -0.433 -1.247 0.806) 1.547 3.188 ( -0.433 1.247 0.806) 1.547 3.280 ( -1.621 -2.887 1.040) 3.471 3.280 ( -1.621 2.887 1.040) 3.471 3.301 ( -2.034 -1.418 1.417) 2.856 3.301 ( -2.034 1.418 1.417) 2.856 3.386 ( 2.182 -1.339 -0.085) 2.562 3.386 ( 2.182 1.339 -0.085) 2.562 3.449 ( 2.860 -3.824 -0.810) 4.843 3.449 ( 2.860 3.824 -0.810) 4.843 3.495 ( -1.811 -1.560 -0.804) 2.522 3.495 ( -1.811 1.560 -0.804) 2.522 3.568 ( -0.507 -1.490 -1.661) 2.288 3.568 ( -0.507 1.490 -1.661) 2.288 3.629 ( 0.696 -2.376 -0.311) 2.495 3.629 ( 0.696 2.376 -0.311) 2.495 3.723 ( -0.599 -1.021 0.326) 1.227 3.723 ( -0.599 1.021 0.326) 1.227 3.858 ( 1.520 -0.897 1.418) 2.264 3.858 ( 1.520 0.897 1.418) 2.264 3.943 ( -2.042 -0.716 0.252) 2.179 3.943 ( -2.042 0.716 0.252) 2.179 4.084 ( -4.355 -0.325 0.966) 4.472 4.084 ( -4.355 0.325 0.966) 4.472 4.135 ( -0.906 -0.425 -1.086) 1.477 4.135 ( -0.906 0.425 -1.086) 1.477 4.201 ( 0.010 -1.839 0.068) 1.840 4.201 ( 0.010 1.839 0.068) 1.840 4.215 ( -0.428 -0.363 0.237) 0.609 4.215 ( -0.428 0.363 0.237) 0.609 4.375 ( -4.087 -1.788 -1.951) 4.869 4.375 ( -4.087 1.788 -1.951) 4.869 4.504 ( 0.688 -0.447 -0.833) 1.169 4.504 ( 0.688 0.447 -0.833) 1.169 4.550 ( 3.154 -0.579 2.362) 3.983 4.550 ( 3.154 0.579 2.362) 3.983 4.667 ( -1.747 -1.580 0.008) 2.355 4.667 ( -1.747 1.580 0.008) 2.355 4.696 ( 0.073 -1.348 -0.048) 1.351 4.696 ( 0.073 1.348 -0.048) 1.351 4.842 ( -0.765 -1.140 -1.139) 1.784 4.842 ( -0.765 1.140 -1.139) 1.784 4.921 ( -0.006 -0.742 0.216) 0.773 4.921 ( -0.006 0.742 0.216) 0.773 4.961 ( -1.186 -0.586 -0.473) 1.405 4.961 ( -1.186 0.586 -0.473) 1.405 5.026 ( -1.384 -0.763 1.031) 1.887 5.026 ( -1.384 0.763 1.031) 1.887 5.110 ( 1.501 -0.236 1.356) 2.036 5.110 ( 1.501 0.236 1.356) 2.036 5.151 ( 1.477 -1.220 -1.003) 2.163 5.151 ( 1.477 1.220 -1.003) 2.163 5.200 ( 0.778 -0.878 -0.906) 1.482 5.200 ( 0.778 0.878 -0.906) 1.482 5.316 ( 1.279 -0.375 0.648) 1.482 5.316 ( 1.279 0.375 0.648) 1.482 5.373 ( 0.254 -1.666 0.723) 1.834 5.373 ( 0.254 1.666 0.723) 1.834 5.406 ( 0.058 -1.803 -0.832) 1.986 5.406 ( 0.058 1.803 -0.832) 1.986 ======================= Grid point 79 (37/40) ======================= q-point: ( 0.33 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 1.005 -6.907 -1.344) 7.108 1.008 ( 1.005 6.907 -1.344) 7.108 1.113 ( 2.967 -1.547 -0.429) 3.374 1.113 ( 2.967 1.547 -0.429) 3.374 1.133 ( 4.053 -5.079 -1.327) 6.632 1.133 ( 4.053 5.079 -1.327) 6.632 1.268 ( 2.854 -3.383 0.508) 4.455 1.268 ( 2.854 3.383 0.508) 4.455 1.315 ( 2.894 -1.742 0.708) 3.452 1.315 ( 2.894 1.742 0.708) 3.452 1.388 ( -2.495 -5.009 -1.319) 5.749 1.388 ( -2.495 5.009 -1.319) 5.749 1.425 ( 2.448 -3.370 -1.233) 4.344 1.425 ( 2.448 3.370 -1.233) 4.344 1.573 ( -1.842 -1.294 -0.283) 2.269 1.573 ( -1.842 1.294 -0.283) 2.269 1.631 ( -1.774 -2.538 3.024) 4.328 1.631 ( -1.774 2.538 3.024) 4.328 1.695 ( -1.308 -2.172 -0.001) 2.536 1.695 ( -1.308 2.172 -0.001) 2.536 1.803 ( 0.404 -2.322 1.293) 2.688 1.803 ( 0.404 2.322 1.293) 2.688 1.842 ( -1.456 -0.938 -4.524) 4.844 1.842 ( -1.456 0.938 -4.524) 4.844 1.981 ( 5.648 -2.553 0.376) 6.210 1.981 ( 5.648 2.553 0.376) 6.210 2.062 ( -0.329 -1.682 -1.599) 2.344 2.062 ( -0.329 1.682 -1.599) 2.344 2.121 ( 0.814 -1.471 1.068) 1.992 2.121 ( 0.814 1.471 1.068) 1.992 2.197 ( 2.517 -2.916 2.590) 4.642 2.197 ( 2.517 2.916 2.590) 4.642 2.261 ( -0.977 -2.355 -0.713) 2.647 2.261 ( -0.977 2.355 -0.713) 2.647 2.404 ( 0.070 -1.005 -0.065) 1.010 2.404 ( 0.070 1.005 -0.065) 1.010 2.505 ( -1.978 -1.996 0.148) 2.814 2.505 ( -1.978 1.996 0.148) 2.814 2.598 ( -0.583 -0.668 0.089) 0.891 2.598 ( -0.583 0.668 0.089) 0.891 2.730 ( 0.863 -1.891 0.138) 2.083 2.730 ( 0.863 1.891 0.138) 2.083 2.775 ( -0.819 -1.348 0.370) 1.620 2.775 ( -0.819 1.348 0.370) 1.620 3.052 ( 0.118 -1.618 -0.708) 1.770 3.052 ( 0.118 1.618 -0.708) 1.770 3.087 ( 2.732 -1.541 0.127) 3.139 3.087 ( 2.732 1.541 0.127) 3.139 3.183 ( -1.058 -0.844 -0.688) 1.518 3.183 ( -1.058 0.844 -0.688) 1.518 3.245 ( -1.644 -1.430 0.507) 2.237 3.245 ( -1.644 1.430 0.507) 2.237 3.281 ( -3.050 -0.987 1.107) 3.392 3.281 ( -3.050 0.987 1.107) 3.392 3.411 ( -0.179 -3.006 -0.631) 3.076 3.411 ( -0.179 3.006 -0.631) 3.076 3.460 ( 0.664 -1.773 0.620) 1.992 3.460 ( 0.664 1.773 0.620) 1.992 3.532 ( 4.259 -0.786 0.284) 4.340 3.532 ( 4.259 0.786 0.284) 4.340 3.566 ( 1.624 -2.139 -0.815) 2.807 3.566 ( 1.624 2.139 -0.815) 2.807 3.628 ( 1.565 -2.117 -0.927) 2.791 3.628 ( 1.565 2.117 -0.927) 2.791 3.735 ( -0.475 -1.432 2.823) 3.201 3.735 ( -0.475 1.432 2.823) 3.201 3.833 ( -3.188 -1.243 -0.913) 3.542 3.833 ( -3.188 1.243 -0.913) 3.542 3.918 ( -2.110 -0.962 0.376) 2.349 3.918 ( -2.110 0.962 0.376) 2.349 4.007 ( -4.045 -1.108 -0.301) 4.205 4.007 ( -4.045 1.108 -0.301) 4.205 4.111 ( 0.024 -1.199 -0.798) 1.440 4.111 ( 0.024 1.199 -0.798) 1.440 4.178 ( -0.480 -0.181 -0.960) 1.089 4.178 ( -0.480 0.181 -0.960) 1.089 4.229 ( -0.832 -2.207 1.668) 2.889 4.229 ( -0.832 2.207 1.668) 2.889 4.304 ( -1.543 -4.213 -0.392) 4.504 4.304 ( -1.543 4.213 -0.392) 4.504 4.510 ( 0.149 -0.184 0.782) 0.817 4.510 ( 0.149 0.184 0.782) 0.817 4.611 ( 0.818 -1.302 -0.072) 1.540 4.611 ( 0.818 1.302 -0.072) 1.540 4.644 ( -0.740 -0.798 1.781) 2.087 4.644 ( -0.740 0.798 1.781) 2.087 4.695 ( 0.279 -1.513 -0.497) 1.616 4.695 ( 0.279 1.513 -0.497) 1.616 4.834 ( 0.896 -0.895 -0.581) 1.393 4.834 ( 0.896 0.895 -0.581) 1.393 4.881 ( -2.727 -1.758 -1.351) 3.514 4.881 ( -2.727 1.758 -1.351) 3.514 4.939 ( -0.217 -1.370 -1.181) 1.822 4.939 ( -0.217 1.370 -1.181) 1.822 5.000 ( -1.153 -1.167 -0.377) 1.683 5.000 ( -1.153 1.167 -0.377) 1.683 5.156 ( 0.712 -0.906 -0.522) 1.265 5.156 ( 0.712 0.906 -0.522) 1.265 5.173 ( 1.237 -0.542 1.411) 1.953 5.173 ( 1.237 0.542 1.411) 1.953 5.218 ( 1.492 -0.752 0.403) 1.719 5.218 ( 1.492 0.752 0.403) 1.719 5.347 ( 1.454 -0.523 0.115) 1.549 5.347 ( 1.454 0.523 0.115) 1.549 5.368 ( 0.388 -2.760 -1.700) 3.264 5.368 ( 0.388 2.760 -1.700) 3.264 5.414 ( -0.499 -1.682 1.734) 2.467 5.414 ( -0.499 1.682 1.734) 2.467 ======================= Grid point 81 (38/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.507 -1.760 -1.643) 2.460 0.987 ( -0.507 1.760 -1.643) 2.460 1.132 ( 0.187 -0.291 -0.988) 1.047 1.132 ( 0.187 0.291 -0.988) 1.047 1.219 ( 0.619 -1.003 -3.090) 3.308 1.219 ( 0.619 1.003 -3.090) 3.308 1.245 ( -0.942 -1.366 0.407) 1.708 1.245 ( -0.942 1.366 0.407) 1.708 1.324 ( -2.252 -2.193 1.705) 3.577 1.324 ( -2.252 2.193 1.705) 3.577 1.382 ( 3.209 -2.593 1.991) 4.581 1.382 ( 3.209 2.593 1.991) 4.581 1.464 ( 1.457 -2.426 -0.946) 2.983 1.464 ( 1.457 2.426 -0.946) 2.983 1.533 ( -3.293 -3.152 0.062) 4.558 1.533 ( -3.293 3.152 0.062) 4.558 1.613 ( -0.171 -1.606 -2.442) 2.928 1.613 ( -0.171 1.606 -2.442) 2.928 1.715 ( 3.084 -2.099 2.517) 4.500 1.715 ( 3.084 2.099 2.517) 4.500 1.753 ( -2.326 -0.557 -2.129) 3.202 1.753 ( -2.326 0.557 -2.129) 3.202 1.867 ( 1.904 -0.462 0.785) 2.111 1.867 ( 1.904 0.462 0.785) 2.111 1.991 ( -1.599 -1.060 -1.945) 2.732 1.991 ( -1.599 1.060 -1.945) 2.732 2.095 ( 1.654 -1.498 0.012) 2.232 2.095 ( 1.654 1.498 0.012) 2.232 2.151 ( -4.840 -1.098 1.993) 5.348 2.151 ( -4.840 1.098 1.993) 5.348 2.174 ( 2.562 -0.848 -0.267) 2.712 2.174 ( 2.562 0.848 -0.267) 2.712 2.307 ( 2.532 -1.134 1.755) 3.283 2.307 ( 2.532 1.134 1.755) 3.283 2.412 ( 0.026 -1.121 0.208) 1.140 2.412 ( 0.026 1.121 0.208) 1.140 2.454 ( -1.035 -1.169 -1.964) 2.509 2.454 ( -1.035 1.169 -1.964) 2.509 2.590 ( -0.552 -0.501 0.489) 0.891 2.590 ( -0.552 0.501 0.489) 0.891 2.751 ( 0.569 -1.337 0.769) 1.644 2.751 ( 0.569 1.337 0.769) 1.644 2.771 ( -0.239 -0.792 0.096) 0.833 2.771 ( -0.239 0.792 0.096) 0.833 3.046 ( 0.034 -0.935 -0.485) 1.054 3.046 ( 0.034 0.935 -0.485) 1.054 3.122 ( 0.962 -0.795 -0.966) 1.579 3.122 ( 0.962 0.795 -0.966) 1.579 3.179 ( 0.782 -0.459 0.906) 1.282 3.179 ( 0.782 0.459 0.906) 1.282 3.212 ( -1.524 -0.470 -1.264) 2.035 3.212 ( -1.524 0.470 -1.264) 2.035 3.230 ( -1.451 -1.327 0.186) 1.975 3.230 ( -1.451 1.327 0.186) 1.975 3.403 ( 0.385 -2.323 0.167) 2.361 3.403 ( 0.385 2.323 0.167) 2.361 3.483 ( -0.282 -1.067 0.744) 1.331 3.483 ( -0.282 1.067 0.744) 1.331 3.551 ( -0.062 -1.753 -0.950) 1.995 3.551 ( -0.062 1.753 -0.950) 1.995 3.608 ( 0.779 -1.367 0.459) 1.639 3.608 ( 0.779 1.367 0.459) 1.639 3.647 ( -0.069 -0.696 -0.898) 1.138 3.647 ( -0.069 0.696 -0.898) 1.138 3.777 ( 0.706 -1.482 3.438) 3.809 3.777 ( 0.706 1.482 3.438) 3.809 3.820 ( 1.454 -3.650 1.851) 4.343 3.820 ( 1.454 3.650 1.851) 4.343 3.872 ( -0.847 -1.538 0.348) 1.790 3.872 ( -0.847 1.538 0.348) 1.790 3.934 ( -1.564 -2.277 -3.631) 4.562 3.934 ( -1.564 2.277 -3.631) 4.562 4.119 ( 0.534 -1.076 0.434) 1.277 4.119 ( 0.534 1.076 0.434) 1.277 4.163 ( -0.365 -0.772 -0.588) 1.037 4.163 ( -0.365 0.772 -0.588) 1.037 4.233 ( 0.151 -1.135 0.923) 1.471 4.233 ( 0.151 1.135 0.923) 1.471 4.296 ( 0.274 -2.795 0.078) 2.810 4.296 ( 0.274 2.795 0.078) 2.810 4.518 ( -0.017 -0.132 0.547) 0.563 4.518 ( -0.017 0.132 0.547) 0.563 4.624 ( 0.266 -0.473 1.716) 1.800 4.624 ( 0.266 0.473 1.716) 1.800 4.642 ( -1.205 -0.413 0.210) 1.291 4.642 ( -1.205 0.413 0.210) 1.291 4.690 ( 0.459 -1.355 -1.645) 2.180 4.690 ( 0.459 1.355 -1.645) 2.180 4.835 ( -0.964 -1.348 0.450) 1.718 4.835 ( -0.964 1.348 0.450) 1.718 4.868 ( 2.347 -1.770 -0.501) 2.982 4.868 ( 2.347 1.770 -0.501) 2.982 4.918 ( -0.497 -1.696 -1.528) 2.336 4.918 ( -0.497 1.696 -1.528) 2.336 4.980 ( -0.046 -0.237 -0.538) 0.590 4.980 ( -0.046 0.237 -0.538) 0.590 5.153 ( -0.465 -0.684 -0.585) 1.013 5.153 ( -0.465 0.684 -0.585) 1.013 5.186 ( -0.066 -0.931 0.209) 0.956 5.186 ( -0.066 0.931 0.209) 0.956 5.245 ( -0.034 -0.999 1.241) 1.594 5.245 ( -0.034 0.999 1.241) 1.594 5.350 ( -0.114 -1.313 -1.101) 1.717 5.350 ( -0.114 1.313 -1.101) 1.717 5.372 ( -0.104 -0.938 0.097) 0.949 5.372 ( -0.104 0.938 0.097) 0.949 5.422 ( 0.318 -0.886 0.854) 1.271 5.422 ( 0.318 0.886 0.854) 1.271 ======================= Grid point 85 (39/40) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -1.291 -3.093 0.888) 3.467 0.965 ( -1.291 3.093 0.888) 3.467 1.082 ( -3.506 -3.042 0.565) 4.676 1.082 ( -3.506 3.042 0.565) 4.676 1.153 ( -3.876 -1.986 -1.383) 4.570 1.153 ( -3.876 1.986 -1.383) 4.570 1.214 ( -3.136 -0.667 1.503) 3.541 1.214 ( -3.136 0.667 1.503) 3.541 1.338 ( -1.764 -2.462 0.285) 3.042 1.338 ( -1.764 2.462 0.285) 3.042 1.389 ( -2.143 -1.634 -1.302) 2.993 1.389 ( -2.143 1.634 -1.302) 2.993 1.463 ( 0.309 -4.053 -2.389) 4.715 1.463 ( 0.309 4.053 -2.389) 4.715 1.524 ( 4.555 -3.289 2.451) 6.130 1.524 ( 4.555 3.289 2.451) 6.130 1.657 ( 2.109 -3.567 1.653) 4.461 1.657 ( 2.109 3.567 1.653) 4.461 1.703 ( -0.490 -1.313 -0.777) 1.602 1.703 ( -0.490 1.313 -0.777) 1.602 1.790 ( 1.367 -4.145 0.366) 4.380 1.790 ( 1.367 4.145 0.366) 4.380 1.855 ( -0.960 -1.100 -3.354) 3.658 1.855 ( -0.960 1.100 -3.354) 3.658 1.960 ( -2.770 -1.945 1.086) 3.554 1.960 ( -2.770 1.945 1.086) 3.554 2.030 ( -1.983 -1.308 0.803) 2.507 2.030 ( -1.983 1.308 0.803) 2.507 2.113 ( -0.917 -0.680 1.137) 1.611 2.113 ( -0.917 0.680 1.137) 1.611 2.237 ( -1.255 -2.400 1.071) 2.913 2.237 ( -1.255 2.400 1.071) 2.913 2.300 ( -0.365 -1.558 -3.823) 4.144 2.300 ( -0.365 1.558 -3.823) 4.144 2.421 ( 0.900 -0.401 -0.735) 1.229 2.421 ( 0.900 0.401 -0.735) 1.229 2.482 ( 3.542 -0.677 1.262) 3.820 2.482 ( 3.542 0.677 1.262) 3.820 2.583 ( -1.272 -0.622 1.149) 1.823 2.583 ( -1.272 0.622 1.149) 1.823 2.746 ( -0.633 -1.402 -0.668) 1.677 2.746 ( -0.633 1.402 -0.668) 1.677 2.780 ( 0.848 -0.718 0.100) 1.116 2.780 ( 0.848 0.718 0.100) 1.116 3.041 ( -0.284 -0.987 -0.044) 1.028 3.041 ( -0.284 0.987 -0.044) 1.028 3.110 ( -1.553 -1.069 -1.510) 2.416 3.110 ( -1.553 1.069 -1.510) 2.416 3.166 ( 0.684 -0.779 0.626) 1.211 3.166 ( 0.684 0.779 0.626) 1.211 3.219 ( 1.620 -2.687 1.703) 3.570 3.219 ( 1.620 2.687 1.703) 3.570 3.274 ( 2.755 -2.157 1.322) 3.740 3.274 ( 2.755 2.157 1.322) 3.740 3.414 ( -0.353 -1.436 -0.598) 1.596 3.414 ( -0.353 1.436 -0.598) 1.596 3.465 ( -0.681 -1.845 0.220) 1.979 3.465 ( -0.681 1.845 0.220) 1.979 3.531 ( -1.523 -1.901 0.027) 2.436 3.531 ( -1.523 1.901 0.027) 2.436 3.588 ( -3.085 -0.672 -1.791) 3.630 3.588 ( -3.085 0.672 -1.791) 3.630 3.618 ( -1.023 -1.038 0.366) 1.502 3.618 ( -1.023 1.038 0.366) 1.502 3.797 ( 0.728 -2.255 -1.475) 2.791 3.797 ( 0.728 2.255 -1.475) 2.791 3.840 ( -0.531 -2.947 -0.695) 3.074 3.840 ( -0.531 2.947 -0.695) 3.074 3.890 ( 1.482 -2.480 1.824) 3.417 3.890 ( 1.482 2.480 1.824) 3.417 3.970 ( 5.841 -0.740 1.476) 6.070 3.970 ( 5.841 0.740 1.476) 6.070 4.111 ( -0.909 -1.678 -1.064) 2.185 4.111 ( -0.909 1.678 -1.064) 2.185 4.168 ( 0.764 -0.737 0.636) 1.238 4.168 ( 0.764 0.737 0.636) 1.238 4.253 ( 1.505 -0.205 -0.060) 1.520 4.253 ( 1.505 0.205 -0.060) 1.520 4.311 ( 1.339 -2.846 -0.861) 3.261 4.311 ( 1.339 2.846 -0.861) 3.261 4.526 ( 0.239 -0.528 -0.151) 0.599 4.526 ( 0.239 0.528 -0.151) 0.599 4.602 ( -2.471 -1.389 0.745) 2.931 4.602 ( -2.471 1.389 0.745) 2.931 4.665 ( 1.067 -0.877 1.356) 1.935 4.665 ( 1.067 0.877 1.356) 1.935 4.692 ( 1.478 -0.641 -1.138) 1.972 4.692 ( 1.478 0.641 -1.138) 1.972 4.831 ( -0.797 -1.124 0.020) 1.378 4.831 ( -0.797 1.124 0.020) 1.378 4.870 ( 1.094 -1.086 -1.301) 2.018 4.870 ( 1.094 1.086 -1.301) 2.018 4.913 ( 0.391 -1.232 -0.035) 1.293 4.913 ( 0.391 1.232 -0.035) 1.293 5.000 ( 2.093 -0.380 0.139) 2.132 5.000 ( 2.093 0.380 0.139) 2.132 5.130 ( -1.665 -1.172 0.959) 2.251 5.130 ( -1.665 1.172 0.959) 2.251 5.189 ( -0.170 -0.379 -0.070) 0.421 5.189 ( -0.170 0.379 -0.070) 0.421 5.239 ( -1.520 -1.299 -0.300) 2.022 5.239 ( -1.520 1.299 -0.300) 2.022 5.336 ( -0.709 -1.665 0.154) 1.816 5.336 ( -0.709 1.665 0.154) 1.816 5.349 ( -1.726 -1.650 0.266) 2.403 5.349 ( -1.726 1.650 0.266) 2.403 5.443 ( 1.114 -3.017 -0.329) 3.233 5.443 ( 1.114 3.017 -0.329) 3.233 ======================= Grid point 87 (40/40) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -1.720 -7.860 1.734) 8.231 0.957 ( -1.720 7.860 1.734) 8.231 1.032 ( -4.428 -8.597 0.133) 9.671 1.032 ( -4.428 8.597 0.133) 9.671 1.085 ( -0.810 -5.441 1.309) 5.654 1.085 ( -0.810 5.441 1.309) 5.654 1.167 ( -4.286 -3.840 4.121) 7.078 1.167 ( -4.286 3.840 4.121) 7.078 1.279 ( -1.543 -2.169 -2.119) 3.402 1.279 ( -1.543 2.169 -2.119) 3.402 1.368 ( -0.021 -2.469 -1.468) 2.872 1.368 ( -0.021 2.469 -1.468) 2.872 1.462 ( 1.343 -4.793 -1.136) 5.105 1.462 ( 1.343 4.793 -1.136) 5.105 1.593 ( -0.616 -1.199 0.895) 1.618 1.593 ( -0.616 1.199 0.895) 1.618 1.655 ( -1.931 -2.468 0.873) 3.252 1.655 ( -1.931 2.468 0.873) 3.252 1.725 ( 1.647 -1.870 -0.340) 2.515 1.725 ( 1.647 1.870 -0.340) 2.515 1.769 ( -0.697 -2.569 2.311) 3.525 1.769 ( -0.697 2.569 2.311) 3.525 1.865 ( 3.863 -4.023 -1.022) 5.670 1.865 ( 3.863 4.023 -1.022) 5.670 1.930 ( -0.119 -1.154 -0.713) 1.362 1.930 ( -0.119 1.154 -0.713) 1.362 2.046 ( -1.240 -2.839 -0.020) 3.099 2.046 ( -1.240 2.839 -0.020) 3.099 2.115 ( 0.222 -1.212 1.241) 1.749 2.115 ( 0.222 1.212 1.241) 1.749 2.159 ( -4.062 -2.260 -3.296) 5.698 2.159 ( -4.062 2.260 -3.296) 5.698 2.255 ( -1.547 -1.949 0.888) 2.643 2.255 ( -1.547 1.949 0.888) 2.643 2.430 ( 1.250 -0.299 -2.138) 2.495 2.430 ( 1.250 0.299 -2.138) 2.495 2.542 ( 1.680 -1.361 0.196) 2.171 2.542 ( 1.680 1.361 0.196) 2.171 2.591 ( 0.344 -0.228 1.812) 1.858 2.591 ( 0.344 0.228 1.812) 1.858 2.718 ( -0.878 -0.636 -0.696) 1.289 2.718 ( -0.878 0.636 -0.696) 1.289 2.799 ( 0.897 -0.562 -0.425) 1.140 2.799 ( 0.897 0.562 -0.425) 1.140 3.035 ( -0.509 -0.557 0.146) 0.769 3.035 ( -0.509 0.557 0.146) 0.769 3.068 ( -0.920 -1.269 -0.980) 1.848 3.068 ( -0.920 1.269 -0.980) 1.848 3.204 ( 1.684 -1.156 0.004) 2.043 3.204 ( 1.684 1.156 0.004) 2.043 3.271 ( 1.426 -1.750 1.263) 2.587 3.271 ( 1.426 1.750 1.263) 2.587 3.323 ( 0.193 -3.525 0.892) 3.641 3.323 ( 0.193 3.525 0.892) 3.641 3.390 ( -0.242 -1.485 0.347) 1.544 3.390 ( -0.242 1.485 0.347) 1.544 3.454 ( -3.941 -1.151 -2.080) 4.602 3.454 ( -3.941 1.151 -2.080) 4.602 3.469 ( 0.439 -1.571 -0.134) 1.637 3.469 ( 0.439 1.571 -0.134) 1.637 3.550 ( -0.427 -1.941 0.336) 2.016 3.550 ( -0.427 1.941 0.336) 2.016 3.614 ( 0.839 -1.392 0.440) 1.684 3.614 ( 0.839 1.392 0.440) 1.684 3.772 ( -0.018 -1.561 -3.234) 3.591 3.772 ( -0.018 1.561 -3.234) 3.591 3.868 ( 1.416 -0.442 2.156) 2.617 3.868 ( 1.416 0.442 2.156) 2.617 3.931 ( 0.089 -2.159 0.397) 2.197 3.931 ( 0.089 2.159 0.397) 2.197 4.057 ( 0.863 -1.345 1.760) 2.377 4.057 ( 0.863 1.345 1.760) 2.377 4.120 ( 3.475 -2.632 0.857) 4.443 4.120 ( 3.475 2.632 0.857) 4.443 4.179 ( 0.093 -1.006 -0.405) 1.088 4.179 ( 0.093 1.006 -0.405) 1.088 4.274 ( 0.974 -2.914 -2.221) 3.791 4.274 ( 0.974 2.914 -2.221) 3.791 4.327 ( 1.751 -2.811 1.286) 3.553 4.327 ( 1.751 2.811 1.286) 3.553 4.510 ( -1.184 -0.876 -0.684) 1.624 4.510 ( -1.184 0.876 -0.684) 1.624 4.573 ( -1.610 -1.389 0.210) 2.137 4.573 ( -1.610 1.389 0.210) 2.137 4.676 ( -0.055 -1.502 -0.252) 1.524 4.676 ( -0.055 1.502 -0.252) 1.524 4.710 ( 1.136 -1.035 -0.965) 1.815 4.710 ( 1.136 1.035 -0.965) 1.815 4.824 ( 0.911 -0.576 0.212) 1.099 4.824 ( 0.911 0.576 0.212) 1.099 4.904 ( 1.287 -1.347 0.767) 2.015 4.904 ( 1.287 1.347 0.767) 2.015 4.931 ( 1.063 -0.908 1.430) 2.000 4.931 ( 1.063 0.908 1.430) 2.000 5.042 ( 2.576 -0.782 -0.224) 2.701 5.042 ( 2.576 0.782 -0.224) 2.701 5.115 ( -2.092 -0.814 1.620) 2.768 5.115 ( -2.092 0.814 1.620) 2.768 5.159 ( -2.453 -0.502 -1.795) 3.081 5.159 ( -2.453 0.502 -1.795) 3.081 5.195 ( -0.896 -1.784 -0.646) 2.098 5.195 ( -0.896 1.784 -0.646) 2.098 5.326 ( -0.745 -0.227 0.313) 0.840 5.326 ( -0.745 0.227 0.313) 0.840 5.336 ( -0.899 -1.569 1.329) 2.244 5.336 ( -0.899 1.569 1.329) 2.244 5.447 ( 0.584 -2.264 -1.755) 2.924 5.447 ( 0.584 2.264 -1.755) 2.924 =================== 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 3/11664 10.0 86.896 92.153 67.918 0.000 -6.697 0.000 3/11664 20.0 14.811 15.580 11.722 0.000 -1.157 0.000 3/11664 30.0 6.224 6.622 4.999 0.000 -0.388 0.000 3/11664 40.0 3.627 3.881 2.939 0.000 -0.182 0.000 3/11664 50.0 2.497 2.677 2.034 0.000 -0.104 0.000 3/11664 60.0 1.894 2.032 1.549 0.000 -0.068 0.000 3/11664 70.0 1.527 1.638 1.252 0.000 -0.048 0.000 3/11664 80.0 1.281 1.374 1.053 0.000 -0.036 0.000 3/11664 90.0 1.106 1.185 0.910 0.000 -0.029 0.000 3/11664 100.0 0.974 1.044 0.803 0.000 -0.024 0.000 3/11664 110.0 0.872 0.933 0.719 0.000 -0.020 0.000 3/11664 120.0 0.790 0.845 0.652 0.000 -0.017 0.000 3/11664 130.0 0.722 0.772 0.596 0.000 -0.015 0.000 3/11664 140.0 0.665 0.712 0.550 0.000 -0.013 0.000 3/11664 150.0 0.617 0.660 0.510 0.000 -0.012 0.000 3/11664 160.0 0.576 0.616 0.476 0.000 -0.011 0.000 3/11664 170.0 0.540 0.577 0.446 0.000 -0.010 0.000 3/11664 180.0 0.508 0.543 0.420 0.000 -0.009 0.000 3/11664 190.0 0.480 0.513 0.397 0.000 -0.009 0.000 3/11664 200.0 0.455 0.486 0.376 0.000 -0.008 0.000 3/11664 210.0 0.432 0.462 0.358 0.000 -0.007 0.000 3/11664 220.0 0.412 0.440 0.341 0.000 -0.007 0.000 3/11664 230.0 0.393 0.420 0.325 0.000 -0.007 0.000 3/11664 240.0 0.376 0.402 0.312 0.000 -0.006 0.000 3/11664 250.0 0.361 0.385 0.299 0.000 -0.006 0.000 3/11664 260.0 0.347 0.370 0.287 0.000 -0.006 0.000 3/11664 270.0 0.334 0.356 0.276 0.000 -0.005 0.000 3/11664 280.0 0.321 0.343 0.266 0.000 -0.005 0.000 3/11664 290.0 0.310 0.331 0.257 0.000 -0.005 0.000 3/11664 300.0 0.299 0.320 0.248 0.000 -0.005 0.000 3/11664 310.0 0.290 0.309 0.240 0.000 -0.005 0.000 3/11664 320.0 0.280 0.299 0.232 0.000 -0.004 0.000 3/11664 330.0 0.272 0.290 0.225 0.000 -0.004 0.000 3/11664 340.0 0.264 0.281 0.218 0.000 -0.004 0.000 3/11664 350.0 0.256 0.273 0.212 0.000 -0.004 0.000 3/11664 360.0 0.249 0.266 0.206 0.000 -0.004 0.000 3/11664 370.0 0.242 0.258 0.200 0.000 -0.004 0.000 3/11664 380.0 0.236 0.251 0.195 0.000 -0.004 0.000 3/11664 390.0 0.229 0.245 0.190 0.000 -0.004 0.000 3/11664 400.0 0.224 0.239 0.185 0.000 -0.003 0.000 3/11664 410.0 0.218 0.233 0.181 0.000 -0.003 0.000 3/11664 420.0 0.213 0.227 0.176 0.000 -0.003 0.000 3/11664 430.0 0.208 0.222 0.172 0.000 -0.003 0.000 3/11664 440.0 0.203 0.217 0.168 0.000 -0.003 0.000 3/11664 450.0 0.199 0.212 0.164 0.000 -0.003 0.000 3/11664 460.0 0.194 0.207 0.161 0.000 -0.003 0.000 3/11664 470.0 0.190 0.203 0.157 0.000 -0.003 0.000 3/11664 480.0 0.186 0.199 0.154 0.000 -0.003 0.000 3/11664 490.0 0.182 0.195 0.151 0.000 -0.003 0.000 3/11664 500.0 0.179 0.191 0.148 0.000 -0.003 0.000 3/11664 510.0 0.175 0.187 0.145 0.000 -0.003 0.000 3/11664 520.0 0.172 0.183 0.142 0.000 -0.003 0.000 3/11664 530.0 0.168 0.180 0.140 0.000 -0.003 0.000 3/11664 540.0 0.165 0.176 0.137 0.000 -0.003 0.000 3/11664 550.0 0.162 0.173 0.134 0.000 -0.002 0.000 3/11664 560.0 0.159 0.170 0.132 0.000 -0.002 0.000 3/11664 570.0 0.157 0.167 0.130 0.000 -0.002 0.000 3/11664 580.0 0.154 0.164 0.127 0.000 -0.002 0.000 3/11664 590.0 0.151 0.161 0.125 0.000 -0.002 0.000 3/11664 600.0 0.149 0.159 0.123 0.000 -0.002 0.000 3/11664 610.0 0.146 0.156 0.121 0.000 -0.002 0.000 3/11664 620.0 0.144 0.154 0.119 0.000 -0.002 0.000 3/11664 630.0 0.142 0.151 0.117 0.000 -0.002 0.000 3/11664 640.0 0.139 0.149 0.115 0.000 -0.002 0.000 3/11664 650.0 0.137 0.146 0.114 0.000 -0.002 0.000 3/11664 660.0 0.135 0.144 0.112 0.000 -0.002 0.000 3/11664 670.0 0.133 0.142 0.110 0.000 -0.002 0.000 3/11664 680.0 0.131 0.140 0.109 0.000 -0.002 0.000 3/11664 690.0 0.129 0.138 0.107 0.000 -0.002 0.000 3/11664 700.0 0.127 0.136 0.106 0.000 -0.002 0.000 3/11664 710.0 0.126 0.134 0.104 0.000 -0.002 0.000 3/11664 720.0 0.124 0.132 0.103 0.000 -0.002 0.000 3/11664 730.0 0.122 0.130 0.101 0.000 -0.002 0.000 3/11664 740.0 0.120 0.129 0.100 0.000 -0.002 0.000 3/11664 750.0 0.119 0.127 0.098 0.000 -0.002 0.000 3/11664 760.0 0.117 0.125 0.097 0.000 -0.002 0.000 3/11664 770.0 0.116 0.124 0.096 0.000 -0.002 0.000 3/11664 780.0 0.114 0.122 0.095 0.000 -0.002 0.000 3/11664 790.0 0.113 0.120 0.093 0.000 -0.002 0.000 3/11664 800.0 0.111 0.119 0.092 0.000 -0.002 0.000 3/11664 810.0 0.110 0.117 0.091 0.000 -0.002 0.000 3/11664 820.0 0.109 0.116 0.090 0.000 -0.002 0.000 3/11664 830.0 0.107 0.115 0.089 0.000 -0.002 0.000 3/11664 840.0 0.106 0.113 0.088 0.000 -0.002 0.000 3/11664 850.0 0.105 0.112 0.087 0.000 -0.002 0.000 3/11664 860.0 0.104 0.111 0.086 0.000 -0.002 0.000 3/11664 870.0 0.102 0.109 0.085 0.000 -0.002 0.000 3/11664 880.0 0.101 0.108 0.084 0.000 -0.002 0.000 3/11664 890.0 0.100 0.107 0.083 0.000 -0.002 0.000 3/11664 900.0 0.099 0.106 0.082 0.000 -0.001 0.000 3/11664 910.0 0.098 0.104 0.081 0.000 -0.001 0.000 3/11664 920.0 0.097 0.103 0.080 0.000 -0.001 0.000 3/11664 930.0 0.096 0.102 0.079 0.000 -0.001 0.000 3/11664 940.0 0.095 0.101 0.079 0.000 -0.001 0.000 3/11664 950.0 0.094 0.100 0.078 0.000 -0.001 0.000 3/11664 960.0 0.093 0.099 0.077 0.000 -0.001 0.000 3/11664 970.0 0.092 0.098 0.076 0.000 -0.001 0.000 3/11664 980.0 0.091 0.097 0.075 0.000 -0.001 0.000 3/11664 990.0 0.090 0.096 0.075 0.000 -0.001 0.000 3/11664 1000.0 0.089 0.095 0.074 0.000 -0.001 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:08:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|