----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:21:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.129939000572616 0.000000000000000 0.000000000000000 b 0.000000000000000 8.559119929999998 0.000000000000000 c -3.232597992716651 0.000000000000000 18.596812030093020 Atomic positions (fractional): *1 Cs 0.87603279851905 0.06789454104985 0.61052471211997 132.905 *2 Cs 0.13737497344943 0.74336113543764 0.21179032847081 132.905 *3 Cs 0.23421351324196 0.08635770815262 0.57861907322340 132.905 4 Cs 0.87603279851905 0.43210545895016 0.11052471211996 132.905 *5 Cs 0.20680449251508 0.11578010675739 0.83864004850113 132.905 6 Cs 0.23421351324196 0.41364229184738 0.07861907322340 132.905 *7 Cs 0.64898955454181 0.47662020114247 0.46683061239906 132.905 *8 Cs 0.58454425308378 0.56362140015436 0.24231003548441 132.905 9 Cs 0.12396720148095 0.93210545895016 0.38947528788003 132.905 10 Cs 0.35101044545819 0.52337979885753 0.53316938760094 132.905 11 Cs 0.20680449251508 0.38421989324261 0.33864004850113 132.905 12 Cs 0.79319550748492 0.88421989324261 0.16135995149887 132.905 13 Cs 0.86262502655057 0.24336113543764 0.28820967152918 132.905 14 Cs 0.13737497344943 0.75663886456236 0.71179032847082 132.905 15 Cs 0.76578648675803 0.58635770815262 0.92138092677660 132.905 16 Cs 0.58454425308378 0.93637859984564 0.74231003548441 132.905 17 Cs 0.79319550748492 0.61578010675739 0.66135995149887 132.905 18 Cs 0.35101044545819 0.97662020114247 0.03316938760094 132.905 19 Cs 0.41545574691622 0.06362140015436 0.25768996451559 132.905 20 Cs 0.76578648675803 0.91364229184738 0.42138092677660 132.905 21 Cs 0.41545574691622 0.43637859984564 0.75768996451559 132.905 22 Cs 0.64898955454181 0.02337979885753 0.96683061239906 132.905 23 Cs 0.86262502655057 0.25663886456236 0.78820967152918 132.905 24 Cs 0.12396720148095 0.56789454104984 0.88947528788003 132.905 *25 Al 0.03662753801381 0.05381459026455 0.07270558257993 26.982 *26 Al 0.54348834390667 0.11250811482043 0.55486020029425 26.982 27 Al 0.03662753801381 0.44618540973545 0.57270558257993 26.982 28 Al 0.45651165609333 0.88749188517957 0.44513979970575 26.982 29 Al 0.54348834390667 0.38749188517957 0.05486020029425 26.982 30 Al 0.45651165609333 0.61250811482043 0.94513979970575 26.982 31 Al 0.96337246198619 0.55381459026456 0.42729441742007 26.982 32 Al 0.96337246198619 0.94618540973544 0.92729441742007 26.982 *33 P 0.43733493307073 0.33967000461030 0.93875313426784 30.974 *34 P 0.00852128400898 0.79339373816608 0.03202661720331 30.974 *35 P 0.60446077226544 0.21023485757536 0.14169775546927 30.974 *36 P 0.90376621871064 0.64131899577074 0.31304870387137 30.974 37 P 0.43733493307073 0.16032999538970 0.43875313426784 30.974 38 P 0.99147871599102 0.20660626183392 0.96797338279669 30.974 39 P 0.60446077226544 0.28976514242464 0.64169775546927 30.974 40 P 0.09623378128936 0.14131899577074 0.18695129612863 30.974 41 P 0.99147871599102 0.29339373816608 0.46797338279669 30.974 42 P 0.90376621871064 0.85868100422926 0.81304870387137 30.974 43 P 0.56266506692927 0.66032999538970 0.06124686573216 30.974 44 P 0.56266506692927 0.83967000461030 0.56124686573216 30.974 45 P 0.00852128400898 0.70660626183392 0.53202661720331 30.974 46 P 0.39553922773456 0.71023485757536 0.35830224453073 30.974 47 P 0.39553922773456 0.78976514242464 0.85830224453073 30.974 48 P 0.09623378128936 0.35868100422926 0.68695129612863 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.129939000572616 0.000000000000000 0.000000000000000 b 0.000000000000000 8.559119929999998 0.000000000000000 c -3.232597992716651 0.000000000000000 18.596812030093020 Atomic positions (fractional): *1 Cs 0.87603279851905 0.06789454104985 0.61052471211997 132.905 > 1 *2 Cs 0.13737497344943 0.74336113543764 0.21179032847081 132.905 > 2 *3 Cs 0.23421351324196 0.08635770815262 0.57861907322340 132.905 > 3 4 Cs 0.87603279851905 0.43210545895016 0.11052471211996 132.905 > 4 *5 Cs 0.20680449251508 0.11578010675739 0.83864004850113 132.905 > 5 6 Cs 0.23421351324196 0.41364229184738 0.07861907322340 132.905 > 6 *7 Cs 0.64898955454181 0.47662020114247 0.46683061239906 132.905 > 7 *8 Cs 0.58454425308378 0.56362140015436 0.24231003548441 132.905 > 8 9 Cs 0.12396720148095 0.93210545895016 0.38947528788003 132.905 > 9 10 Cs 0.35101044545819 0.52337979885753 0.53316938760094 132.905 > 10 11 Cs 0.20680449251508 0.38421989324261 0.33864004850113 132.905 > 11 12 Cs 0.79319550748492 0.88421989324261 0.16135995149887 132.905 > 12 13 Cs 0.86262502655057 0.24336113543764 0.28820967152918 132.905 > 13 14 Cs 0.13737497344943 0.75663886456236 0.71179032847082 132.905 > 14 15 Cs 0.76578648675803 0.58635770815262 0.92138092677660 132.905 > 15 16 Cs 0.58454425308378 0.93637859984564 0.74231003548441 132.905 > 16 17 Cs 0.79319550748492 0.61578010675739 0.66135995149887 132.905 > 17 18 Cs 0.35101044545819 0.97662020114247 0.03316938760094 132.905 > 18 19 Cs 0.41545574691622 0.06362140015436 0.25768996451559 132.905 > 19 20 Cs 0.76578648675803 0.91364229184738 0.42138092677660 132.905 > 20 21 Cs 0.41545574691622 0.43637859984564 0.75768996451559 132.905 > 21 22 Cs 0.64898955454181 0.02337979885753 0.96683061239906 132.905 > 22 23 Cs 0.86262502655057 0.25663886456236 0.78820967152918 132.905 > 23 24 Cs 0.12396720148095 0.56789454104984 0.88947528788003 132.905 > 24 *25 Al 0.03662753801381 0.05381459026455 0.07270558257993 26.982 > 25 *26 Al 0.54348834390667 0.11250811482043 0.55486020029425 26.982 > 26 27 Al 0.03662753801381 0.44618540973545 0.57270558257993 26.982 > 27 28 Al 0.45651165609333 0.88749188517957 0.44513979970575 26.982 > 28 29 Al 0.54348834390667 0.38749188517957 0.05486020029425 26.982 > 29 30 Al 0.45651165609333 0.61250811482043 0.94513979970575 26.982 > 30 31 Al 0.96337246198619 0.55381459026456 0.42729441742007 26.982 > 31 32 Al 0.96337246198619 0.94618540973544 0.92729441742007 26.982 > 32 *33 P 0.43733493307073 0.33967000461030 0.93875313426784 30.974 > 33 *34 P 0.00852128400898 0.79339373816608 0.03202661720331 30.974 > 34 *35 P 0.60446077226544 0.21023485757536 0.14169775546927 30.974 > 35 *36 P 0.90376621871064 0.64131899577074 0.31304870387137 30.974 > 36 37 P 0.43733493307073 0.16032999538970 0.43875313426784 30.974 > 37 38 P 0.99147871599102 0.20660626183392 0.96797338279669 30.974 > 38 39 P 0.60446077226544 0.28976514242464 0.64169775546927 30.974 > 39 40 P 0.09623378128936 0.14131899577074 0.18695129612863 30.974 > 40 41 P 0.99147871599102 0.29339373816608 0.46797338279669 30.974 > 41 42 P 0.90376621871064 0.85868100422926 0.81304870387137 30.974 > 42 43 P 0.56266506692927 0.66032999538970 0.06124686573216 30.974 > 43 44 P 0.56266506692927 0.83967000461030 0.56124686573216 30.974 > 44 45 P 0.00852128400898 0.70660626183392 0.53202661720331 30.974 > 45 46 P 0.39553922773456 0.71023485757536 0.35830224453073 30.974 > 46 47 P 0.39553922773456 0.78976514242464 0.85830224453073 30.974 > 47 48 P 0.09623378128936 0.35868100422926 0.68695129612863 30.974 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.129939000572616 0.000000000000000 0.000000000000000 b 0.000000000000000 17.118239859999996 0.000000000000000 c -3.232597992716651 0.000000000000000 18.596812030093020 Atomic positions (fractional): *1 Cs 0.87603279851905 0.03394727052492 0.61052471211997 132.905 > 1 2 Cs 0.87603279851905 0.53394727052492 0.61052471211997 132.905 > 1 *3 Cs 0.13737497344943 0.37168056771882 0.21179032847081 132.905 > 2 4 Cs 0.13737497344943 0.87168056771882 0.21179032847081 132.905 > 2 *5 Cs 0.23421351324196 0.04317885407631 0.57861907322340 132.905 > 3 6 Cs 0.23421351324196 0.54317885407631 0.57861907322340 132.905 > 3 7 Cs 0.87603279851905 0.21605272947508 0.11052471211996 132.905 > 4 8 Cs 0.87603279851905 0.71605272947508 0.11052471211996 132.905 > 4 *9 Cs 0.20680449251508 0.05789005337869 0.83864004850113 132.905 > 5 10 Cs 0.20680449251508 0.55789005337869 0.83864004850113 132.905 > 5 11 Cs 0.23421351324196 0.20682114592369 0.07861907322340 132.905 > 6 12 Cs 0.23421351324196 0.70682114592369 0.07861907322340 132.905 > 6 *13 Cs 0.64898955454181 0.23831010057123 0.46683061239906 132.905 > 7 14 Cs 0.64898955454181 0.73831010057123 0.46683061239906 132.905 > 7 *15 Cs 0.58454425308378 0.28181070007718 0.24231003548441 132.905 > 8 16 Cs 0.58454425308378 0.78181070007718 0.24231003548441 132.905 > 8 17 Cs 0.12396720148095 0.46605272947508 0.38947528788003 132.905 > 9 18 Cs 0.12396720148095 0.96605272947508 0.38947528788003 132.905 > 9 19 Cs 0.35101044545819 0.26168989942877 0.53316938760094 132.905 > 10 20 Cs 0.35101044545819 0.76168989942877 0.53316938760094 132.905 > 10 21 Cs 0.20680449251508 0.19210994662131 0.33864004850113 132.905 > 11 22 Cs 0.20680449251508 0.69210994662131 0.33864004850113 132.905 > 11 23 Cs 0.79319550748492 0.44210994662131 0.16135995149887 132.905 > 12 24 Cs 0.79319550748492 0.94210994662131 0.16135995149887 132.905 > 12 25 Cs 0.86262502655057 0.12168056771882 0.28820967152918 132.905 > 13 26 Cs 0.86262502655057 0.62168056771882 0.28820967152918 132.905 > 13 27 Cs 0.13737497344943 0.37831943228118 0.71179032847082 132.905 > 14 28 Cs 0.13737497344943 0.87831943228118 0.71179032847082 132.905 > 14 29 Cs 0.76578648675803 0.29317885407631 0.92138092677660 132.905 > 15 30 Cs 0.76578648675803 0.79317885407631 0.92138092677660 132.905 > 15 31 Cs 0.58454425308378 0.46818929992282 0.74231003548441 132.905 > 16 32 Cs 0.58454425308378 0.96818929992282 0.74231003548441 132.905 > 16 33 Cs 0.79319550748492 0.30789005337869 0.66135995149887 132.905 > 17 34 Cs 0.79319550748492 0.80789005337869 0.66135995149887 132.905 > 17 35 Cs 0.35101044545819 0.48831010057123 0.03316938760094 132.905 > 18 36 Cs 0.35101044545819 0.98831010057123 0.03316938760094 132.905 > 18 37 Cs 0.41545574691622 0.03181070007718 0.25768996451559 132.905 > 19 38 Cs 0.41545574691622 0.53181070007718 0.25768996451559 132.905 > 19 39 Cs 0.76578648675803 0.45682114592369 0.42138092677660 132.905 > 20 40 Cs 0.76578648675803 0.95682114592369 0.42138092677660 132.905 > 20 41 Cs 0.41545574691622 0.21818929992282 0.75768996451559 132.905 > 21 42 Cs 0.41545574691622 0.71818929992282 0.75768996451559 132.905 > 21 43 Cs 0.64898955454181 0.01168989942877 0.96683061239906 132.905 > 22 44 Cs 0.64898955454181 0.51168989942877 0.96683061239906 132.905 > 22 45 Cs 0.86262502655057 0.12831943228118 0.78820967152918 132.905 > 23 46 Cs 0.86262502655057 0.62831943228118 0.78820967152918 132.905 > 23 47 Cs 0.12396720148095 0.28394727052492 0.88947528788003 132.905 > 24 48 Cs 0.12396720148095 0.78394727052492 0.88947528788003 132.905 > 24 *49 Al 0.03662753801381 0.02690729513228 0.07270558257993 26.982 > 25 50 Al 0.03662753801381 0.52690729513228 0.07270558257993 26.982 > 25 *51 Al 0.54348834390667 0.05625405741022 0.55486020029425 26.982 > 26 52 Al 0.54348834390667 0.55625405741022 0.55486020029425 26.982 > 26 53 Al 0.03662753801381 0.22309270486772 0.57270558257993 26.982 > 27 54 Al 0.03662753801381 0.72309270486772 0.57270558257993 26.982 > 27 55 Al 0.45651165609333 0.44374594258978 0.44513979970575 26.982 > 28 56 Al 0.45651165609333 0.94374594258978 0.44513979970575 26.982 > 28 57 Al 0.54348834390667 0.19374594258978 0.05486020029425 26.982 > 29 58 Al 0.54348834390667 0.69374594258978 0.05486020029425 26.982 > 29 59 Al 0.45651165609333 0.30625405741022 0.94513979970575 26.982 > 30 60 Al 0.45651165609333 0.80625405741022 0.94513979970575 26.982 > 30 61 Al 0.96337246198619 0.27690729513228 0.42729441742007 26.982 > 31 62 Al 0.96337246198619 0.77690729513228 0.42729441742007 26.982 > 31 63 Al 0.96337246198619 0.47309270486772 0.92729441742007 26.982 > 32 64 Al 0.96337246198619 0.97309270486772 0.92729441742007 26.982 > 32 *65 P 0.43733493307073 0.16983500230515 0.93875313426784 30.974 > 33 66 P 0.43733493307073 0.66983500230515 0.93875313426784 30.974 > 33 *67 P 0.00852128400898 0.39669686908304 0.03202661720331 30.974 > 34 68 P 0.00852128400898 0.89669686908304 0.03202661720331 30.974 > 34 *69 P 0.60446077226544 0.10511742878768 0.14169775546927 30.974 > 35 70 P 0.60446077226544 0.60511742878768 0.14169775546927 30.974 > 35 *71 P 0.90376621871064 0.32065949788537 0.31304870387137 30.974 > 36 72 P 0.90376621871064 0.82065949788537 0.31304870387137 30.974 > 36 73 P 0.43733493307073 0.08016499769485 0.43875313426784 30.974 > 37 74 P 0.43733493307073 0.58016499769485 0.43875313426784 30.974 > 37 75 P 0.99147871599102 0.10330313091696 0.96797338279669 30.974 > 38 76 P 0.99147871599102 0.60330313091696 0.96797338279669 30.974 > 38 77 P 0.60446077226544 0.14488257121232 0.64169775546927 30.974 > 39 78 P 0.60446077226544 0.64488257121232 0.64169775546927 30.974 > 39 79 P 0.09623378128936 0.07065949788537 0.18695129612863 30.974 > 40 80 P 0.09623378128936 0.57065949788537 0.18695129612863 30.974 > 40 81 P 0.99147871599102 0.14669686908304 0.46797338279669 30.974 > 41 82 P 0.99147871599102 0.64669686908304 0.46797338279669 30.974 > 41 83 P 0.90376621871064 0.42934050211463 0.81304870387137 30.974 > 42 84 P 0.90376621871064 0.92934050211463 0.81304870387137 30.974 > 42 85 P 0.56266506692927 0.33016499769485 0.06124686573216 30.974 > 43 86 P 0.56266506692927 0.83016499769485 0.06124686573216 30.974 > 43 87 P 0.56266506692927 0.41983500230515 0.56124686573216 30.974 > 44 88 P 0.56266506692927 0.91983500230515 0.56124686573216 30.974 > 44 89 P 0.00852128400898 0.35330313091696 0.53202661720331 30.974 > 45 90 P 0.00852128400898 0.85330313091696 0.53202661720331 30.974 > 45 91 P 0.39553922773456 0.35511742878768 0.35830224453073 30.974 > 46 92 P 0.39553922773456 0.85511742878768 0.35830224453073 30.974 > 46 93 P 0.39553922773456 0.39488257121232 0.85830224453073 30.974 > 47 94 P 0.39553922773456 0.89488257121232 0.85830224453073 30.974 > 47 95 P 0.09623378128936 0.17934050211463 0.68695129612863 30.974 > 48 96 P 0.09623378128936 0.67934050211463 0.68695129612863 30.974 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9470048 0.0000000 0.3340614 0.0000000 6.4396607 0.0000000 0.3342030 0.0000000 6.3445762 -------------------------- Born effective charges -------------------------- 1 Cs 1.3232211 0.1585575 -0.0967361 0.2140833 1.3256461 -0.0931373 -0.0630870 -0.1019450 1.0305131 2 Cs 0.9740387 -0.0017918 0.1798760 0.0611288 1.2215602 -0.3574925 0.1130144 -0.4532941 1.5323378 3 Cs 1.5095277 -0.1573889 -0.1364673 -0.2436128 0.9828195 0.1445166 -0.0360911 0.0778289 0.9133126 4 Cs 1.3232211 -0.1585575 -0.0967361 -0.2140833 1.3256461 0.0931373 -0.0630870 0.1019450 1.0305131 5 Cs 1.2680447 -0.0072049 0.2283706 0.0316549 1.3265642 -0.0524871 0.2869249 -0.2466430 1.1001009 6 Cs 1.5095277 0.1573889 -0.1364673 0.2436128 0.9828195 -0.1445166 -0.0360911 -0.0778289 0.9133126 7 Cs 1.2480890 -0.0007944 -0.0352199 0.0940509 1.4039303 -0.1771824 -0.0175854 -0.1469647 0.8891579 8 Cs 1.0005613 -0.0651049 -0.0949395 -0.1030947 0.9355921 0.2639709 -0.2197464 0.2558194 1.6369100 9 Cs 1.3232211 0.1585575 -0.0967361 0.2140833 1.3256461 -0.0931373 -0.0630870 -0.1019450 1.0305131 10 Cs 1.2480890 -0.0007944 -0.0352199 0.0940509 1.4039303 -0.1771824 -0.0175854 -0.1469647 0.8891579 11 Cs 1.2680447 0.0072049 0.2283706 -0.0316549 1.3265642 0.0524871 0.2869249 0.2466430 1.1001009 12 Cs 1.2680447 -0.0072049 0.2283706 0.0316549 1.3265642 -0.0524871 0.2869249 -0.2466430 1.1001009 13 Cs 0.9740387 0.0017918 0.1798760 -0.0611288 1.2215602 0.3574925 0.1130144 0.4532941 1.5323378 14 Cs 0.9740387 0.0017918 0.1798760 -0.0611288 1.2215602 0.3574925 0.1130144 0.4532941 1.5323378 15 Cs 1.5095277 0.1573889 -0.1364673 0.2436128 0.9828195 -0.1445166 -0.0360911 -0.0778289 0.9133126 16 Cs 1.0005613 0.0651049 -0.0949395 0.1030947 0.9355921 -0.2639709 -0.2197464 -0.2558194 1.6369100 17 Cs 1.2680447 0.0072049 0.2283706 -0.0316549 1.3265642 0.0524871 0.2869249 0.2466430 1.1001009 18 Cs 1.2480890 0.0007944 -0.0352199 -0.0940509 1.4039303 0.1771824 -0.0175854 0.1469647 0.8891579 19 Cs 1.0005613 0.0651049 -0.0949395 0.1030947 0.9355921 -0.2639709 -0.2197464 -0.2558194 1.6369100 20 Cs 1.5095277 -0.1573889 -0.1364673 -0.2436128 0.9828195 0.1445166 -0.0360911 0.0778289 0.9133126 21 Cs 1.0005613 -0.0651049 -0.0949395 -0.1030947 0.9355921 0.2639709 -0.2197464 0.2558194 1.6369100 22 Cs 1.2480890 0.0007944 -0.0352199 -0.0940509 1.4039303 0.1771824 -0.0175854 0.1469647 0.8891579 23 Cs 0.9740387 -0.0017918 0.1798760 0.0611288 1.2215602 -0.3574925 0.1130144 -0.4532941 1.5323378 24 Cs 1.3232211 -0.1585575 -0.0967361 -0.2140833 1.3256461 0.0931373 -0.0630870 0.1019450 1.0305131 25 Al -0.2782421 0.2447205 0.2788969 0.1953669 1.4281760 0.6161110 0.3861806 0.5329194 2.7613032 26 Al -0.1076823 0.1299141 0.8617118 0.0520802 2.1188634 0.8696434 0.7589135 0.9708413 1.8682342 27 Al -0.2782421 -0.2447205 0.2788969 -0.1953669 1.4281760 -0.6161110 0.3861806 -0.5329194 2.7613032 28 Al -0.1076823 0.1299141 0.8617118 0.0520802 2.1188634 0.8696434 0.7589135 0.9708413 1.8682342 29 Al -0.1076823 -0.1299141 0.8617118 -0.0520802 2.1188634 -0.8696434 0.7589135 -0.9708413 1.8682342 30 Al -0.1076823 -0.1299141 0.8617118 -0.0520802 2.1188634 -0.8696434 0.7589135 -0.9708413 1.8682342 31 Al -0.2782421 -0.2447205 0.2788969 -0.1953669 1.4281760 -0.6161110 0.3861806 -0.5329194 2.7613032 32 Al -0.2782421 0.2447205 0.2788969 0.1953669 1.4281760 0.6161110 0.3861806 0.5329194 2.7613032 33 P -1.5426190 -0.1007241 -0.5601108 -0.1828667 -2.8621662 -0.0223607 -0.5138433 0.1427689 -2.5176849 34 P -1.3359518 -0.1722777 -0.1074340 -0.1151081 -2.7844885 -0.0655133 -0.1617739 -0.0360632 -2.8040656 35 P -2.1028666 0.2311705 -0.3639031 0.1847805 -2.7418144 0.6373503 -0.3191092 0.6182833 -2.8798561 36 P -1.9561207 0.0798874 -0.1540445 -0.0241000 -2.3546828 0.5388761 -0.2137970 0.3962771 -3.5302632 37 P -1.5426190 0.1007241 -0.5601108 0.1828667 -2.8621662 0.0223607 -0.5138433 -0.1427689 -2.5176849 38 P -1.3359518 -0.1722777 -0.1074340 -0.1151081 -2.7844885 -0.0655133 -0.1617739 -0.0360632 -2.8040656 39 P -2.1028666 -0.2311705 -0.3639031 -0.1847805 -2.7418144 -0.6373503 -0.3191092 -0.6182833 -2.8798561 40 P -1.9561207 -0.0798874 -0.1540445 0.0241000 -2.3546828 -0.5388761 -0.2137970 -0.3962771 -3.5302632 41 P -1.3359518 0.1722777 -0.1074340 0.1151081 -2.7844885 0.0655133 -0.1617739 0.0360632 -2.8040656 42 P -1.9561207 -0.0798874 -0.1540445 0.0241000 -2.3546828 -0.5388761 -0.2137970 -0.3962771 -3.5302632 43 P -1.5426190 -0.1007241 -0.5601108 -0.1828667 -2.8621662 -0.0223607 -0.5138433 0.1427689 -2.5176849 44 P -1.5426190 0.1007241 -0.5601108 0.1828667 -2.8621662 0.0223607 -0.5138433 -0.1427689 -2.5176849 45 P -1.3359518 0.1722777 -0.1074340 0.1151081 -2.7844885 0.0655133 -0.1617739 0.0360632 -2.8040656 46 P -2.1028666 -0.2311705 -0.3639031 -0.1847805 -2.7418144 -0.6373503 -0.3191092 -0.6182833 -2.8798561 47 P -2.1028666 0.2311705 -0.3639031 0.1847805 -2.7418144 0.6373503 -0.3191092 0.6182833 -2.8798561 48 P -1.9561207 0.0798874 -0.1540445 -0.0241000 -2.3546828 0.5388761 -0.2137970 0.3962771 -3.5302632 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5292 Number of blocks in projector: 5292 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 138 eigenvectors found. (1) Complementary block size: 62 (1) Compute compressed projector. (1) Use standard solver. (1) 38 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 138 eigenvectors found. (1) Complementary block size: 62 (1) Compute compressed projector. (1) Use standard solver. (1) 38 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1152 / 1152 (1) 143 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. Tree of FC basis block matrices: - (5292, 5185), data: False |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (1152, 1129), data: False |-- (1152, 28), data: (1152, 51) @ (51, 28) |-- (152, 143), data: True |-- (500, 481), data: False |-- (500, 15), data: (500, 34) @ (34, 15) |-- (250, 235), data: True |-- (250, 231), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (1152, 1128), data: False |-- (1152, 38), data: (1152, 62) @ (62, 38) |-- (152, 138), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True |-- (1152, 1128), data: False |-- (1152, 38), data: (1152, 62) @ (62, 38) |-- (152, 138), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1440 - Time: 1.209 Solver_block: 200 / 1440 - Time: 1.061 Solver_block: 300 / 1440 - Time: 1.057 Solver_block: 400 / 1440 - Time: 1.057 Solver_block: 500 / 1440 - Time: 1.050 Solver_block: 600 / 1440 - Time: 1.058 Solver_block: 700 / 1440 - Time: 1.052 Solver_block: 800 / 1440 - Time: 1.060 Solver_block: 900 / 1440 - Time: 1.054 Solver_block: 1000 / 1440 - Time: 1.060 Solver_block: 1100 / 1440 - Time: 1.051 Solver_block: 1200 / 1440 - Time: 1.063 Solver_block: 1300 / 1440 - Time: 1.060 Solver_block: 1400 / 1440 - Time: 1.054 Solver_block: 1440 / 1440 - Time: 0.533 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.875 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5292 Number of blocks in projector: 5292 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 138 eigenvectors found. (1) Complementary block size: 62 (1) Compute compressed projector. (1) Use standard solver. (1) 38 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 138 eigenvectors found. (1) Complementary block size: 62 (1) Compute compressed projector. (1) Use standard solver. (1) 38 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1152 / 1152 (1) 143 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 612 Use submatrix version of eigh solver. (1) Block: 500 / 612 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 612 / 612 (1) 100 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. Tree of FC basis block matrices: - (5292, 5185), data: False |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (612, 600), data: False |-- (612, 12), data: (612, 24) @ (24, 12) |-- (112, 100), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (1152, 1129), data: False |-- (1152, 28), data: (1152, 51) @ (51, 28) |-- (152, 143), data: True |-- (500, 481), data: False |-- (500, 15), data: (500, 34) @ (34, 15) |-- (250, 235), data: True |-- (250, 231), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (1152, 1128), data: False |-- (1152, 38), data: (1152, 62) @ (62, 38) |-- (152, 138), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True |-- (1152, 1128), data: False |-- (1152, 38), data: (1152, 62) @ (62, 38) |-- (152, 138), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:22:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:22:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.129939000572616 0.000000000000000 0.000000000000000 b 0.000000000000000 8.559119929999998 0.000000000000000 c -3.232597992716651 0.000000000000000 18.596812030093020 Atomic positions (fractional): 1 Cs 0.87603279851905 0.06789454104985 0.61052471211997 132.905 2 Cs 0.13737497344943 0.74336113543764 0.21179032847081 132.905 3 Cs 0.23421351324196 0.08635770815262 0.57861907322340 132.905 4 Cs 0.87603279851905 0.43210545895016 0.11052471211996 132.905 5 Cs 0.20680449251508 0.11578010675739 0.83864004850113 132.905 6 Cs 0.23421351324196 0.41364229184738 0.07861907322340 132.905 7 Cs 0.64898955454181 0.47662020114247 0.46683061239906 132.905 8 Cs 0.58454425308378 0.56362140015436 0.24231003548441 132.905 9 Cs 0.12396720148095 0.93210545895016 0.38947528788003 132.905 10 Cs 0.35101044545819 0.52337979885753 0.53316938760094 132.905 11 Cs 0.20680449251508 0.38421989324261 0.33864004850113 132.905 12 Cs 0.79319550748492 0.88421989324261 0.16135995149887 132.905 13 Cs 0.86262502655057 0.24336113543764 0.28820967152918 132.905 14 Cs 0.13737497344943 0.75663886456236 0.71179032847082 132.905 15 Cs 0.76578648675803 0.58635770815262 0.92138092677660 132.905 16 Cs 0.58454425308378 0.93637859984564 0.74231003548441 132.905 17 Cs 0.79319550748492 0.61578010675739 0.66135995149887 132.905 18 Cs 0.35101044545819 0.97662020114247 0.03316938760094 132.905 19 Cs 0.41545574691622 0.06362140015436 0.25768996451559 132.905 20 Cs 0.76578648675803 0.91364229184738 0.42138092677660 132.905 21 Cs 0.41545574691622 0.43637859984564 0.75768996451559 132.905 22 Cs 0.64898955454181 0.02337979885753 0.96683061239906 132.905 23 Cs 0.86262502655057 0.25663886456236 0.78820967152918 132.905 24 Cs 0.12396720148095 0.56789454104984 0.88947528788003 132.905 25 Al 0.03662753801381 0.05381459026455 0.07270558257993 26.982 26 Al 0.54348834390667 0.11250811482043 0.55486020029425 26.982 27 Al 0.03662753801381 0.44618540973545 0.57270558257993 26.982 28 Al 0.45651165609333 0.88749188517957 0.44513979970575 26.982 29 Al 0.54348834390667 0.38749188517957 0.05486020029425 26.982 30 Al 0.45651165609333 0.61250811482043 0.94513979970575 26.982 31 Al 0.96337246198619 0.55381459026456 0.42729441742007 26.982 32 Al 0.96337246198619 0.94618540973544 0.92729441742007 26.982 33 P 0.43733493307073 0.33967000461030 0.93875313426784 30.974 34 P 0.00852128400898 0.79339373816608 0.03202661720331 30.974 35 P 0.60446077226544 0.21023485757536 0.14169775546927 30.974 36 P 0.90376621871064 0.64131899577074 0.31304870387137 30.974 37 P 0.43733493307073 0.16032999538970 0.43875313426784 30.974 38 P 0.99147871599102 0.20660626183392 0.96797338279669 30.974 39 P 0.60446077226544 0.28976514242464 0.64169775546927 30.974 40 P 0.09623378128936 0.14131899577074 0.18695129612863 30.974 41 P 0.99147871599102 0.29339373816608 0.46797338279669 30.974 42 P 0.90376621871064 0.85868100422926 0.81304870387137 30.974 43 P 0.56266506692927 0.66032999538970 0.06124686573216 30.974 44 P 0.56266506692927 0.83967000461030 0.56124686573216 30.974 45 P 0.00852128400898 0.70660626183392 0.53202661720331 30.974 46 P 0.39553922773456 0.71023485757536 0.35830224453073 30.974 47 P 0.39553922773456 0.78976514242464 0.85830224453073 30.974 48 P 0.09623378128936 0.35868100422926 0.68695129612863 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.129939000572616 0.000000000000000 0.000000000000000 b 0.000000000000000 17.118239859999996 0.000000000000000 c -3.232597992716651 0.000000000000000 18.596812030093020 Atomic positions (fractional): 1 Cs 0.87603279851905 0.03394727052492 0.61052471211997 132.905 > 1 2 Cs 0.87603279851905 0.53394727052492 0.61052471211997 132.905 > 1 3 Cs 0.13737497344943 0.37168056771882 0.21179032847081 132.905 > 3 4 Cs 0.13737497344943 0.87168056771882 0.21179032847081 132.905 > 3 5 Cs 0.23421351324196 0.04317885407631 0.57861907322340 132.905 > 5 6 Cs 0.23421351324196 0.54317885407631 0.57861907322340 132.905 > 5 7 Cs 0.87603279851905 0.21605272947508 0.11052471211996 132.905 > 7 8 Cs 0.87603279851905 0.71605272947508 0.11052471211996 132.905 > 7 9 Cs 0.20680449251508 0.05789005337869 0.83864004850113 132.905 > 9 10 Cs 0.20680449251508 0.55789005337869 0.83864004850113 132.905 > 9 11 Cs 0.23421351324196 0.20682114592369 0.07861907322340 132.905 > 11 12 Cs 0.23421351324196 0.70682114592369 0.07861907322340 132.905 > 11 13 Cs 0.64898955454181 0.23831010057123 0.46683061239906 132.905 > 13 14 Cs 0.64898955454181 0.73831010057123 0.46683061239906 132.905 > 13 15 Cs 0.58454425308378 0.28181070007718 0.24231003548441 132.905 > 15 16 Cs 0.58454425308378 0.78181070007718 0.24231003548441 132.905 > 15 17 Cs 0.12396720148095 0.46605272947508 0.38947528788003 132.905 > 17 18 Cs 0.12396720148095 0.96605272947508 0.38947528788003 132.905 > 17 19 Cs 0.35101044545819 0.26168989942877 0.53316938760094 132.905 > 19 20 Cs 0.35101044545819 0.76168989942877 0.53316938760094 132.905 > 19 21 Cs 0.20680449251508 0.19210994662131 0.33864004850113 132.905 > 21 22 Cs 0.20680449251508 0.69210994662131 0.33864004850113 132.905 > 21 23 Cs 0.79319550748492 0.44210994662131 0.16135995149887 132.905 > 23 24 Cs 0.79319550748492 0.94210994662131 0.16135995149887 132.905 > 23 25 Cs 0.86262502655057 0.12168056771882 0.28820967152918 132.905 > 25 26 Cs 0.86262502655057 0.62168056771882 0.28820967152918 132.905 > 25 27 Cs 0.13737497344943 0.37831943228118 0.71179032847082 132.905 > 27 28 Cs 0.13737497344943 0.87831943228118 0.71179032847082 132.905 > 27 29 Cs 0.76578648675803 0.29317885407631 0.92138092677660 132.905 > 29 30 Cs 0.76578648675803 0.79317885407631 0.92138092677660 132.905 > 29 31 Cs 0.58454425308378 0.46818929992282 0.74231003548441 132.905 > 31 32 Cs 0.58454425308378 0.96818929992282 0.74231003548441 132.905 > 31 33 Cs 0.79319550748492 0.30789005337869 0.66135995149887 132.905 > 33 34 Cs 0.79319550748492 0.80789005337869 0.66135995149887 132.905 > 33 35 Cs 0.35101044545819 0.48831010057123 0.03316938760094 132.905 > 35 36 Cs 0.35101044545819 0.98831010057123 0.03316938760094 132.905 > 35 37 Cs 0.41545574691622 0.03181070007718 0.25768996451559 132.905 > 37 38 Cs 0.41545574691622 0.53181070007718 0.25768996451559 132.905 > 37 39 Cs 0.76578648675803 0.45682114592369 0.42138092677660 132.905 > 39 40 Cs 0.76578648675803 0.95682114592369 0.42138092677660 132.905 > 39 41 Cs 0.41545574691622 0.21818929992282 0.75768996451559 132.905 > 41 42 Cs 0.41545574691622 0.71818929992282 0.75768996451559 132.905 > 41 43 Cs 0.64898955454181 0.01168989942877 0.96683061239906 132.905 > 43 44 Cs 0.64898955454181 0.51168989942877 0.96683061239906 132.905 > 43 45 Cs 0.86262502655057 0.12831943228118 0.78820967152918 132.905 > 45 46 Cs 0.86262502655057 0.62831943228118 0.78820967152918 132.905 > 45 47 Cs 0.12396720148095 0.28394727052492 0.88947528788003 132.905 > 47 48 Cs 0.12396720148095 0.78394727052492 0.88947528788003 132.905 > 47 49 Al 0.03662753801381 0.02690729513228 0.07270558257993 26.982 > 49 50 Al 0.03662753801381 0.52690729513228 0.07270558257993 26.982 > 49 51 Al 0.54348834390667 0.05625405741022 0.55486020029425 26.982 > 51 52 Al 0.54348834390667 0.55625405741022 0.55486020029425 26.982 > 51 53 Al 0.03662753801381 0.22309270486772 0.57270558257993 26.982 > 53 54 Al 0.03662753801381 0.72309270486772 0.57270558257993 26.982 > 53 55 Al 0.45651165609333 0.44374594258978 0.44513979970575 26.982 > 55 56 Al 0.45651165609333 0.94374594258978 0.44513979970575 26.982 > 55 57 Al 0.54348834390667 0.19374594258978 0.05486020029425 26.982 > 57 58 Al 0.54348834390667 0.69374594258978 0.05486020029425 26.982 > 57 59 Al 0.45651165609333 0.30625405741022 0.94513979970575 26.982 > 59 60 Al 0.45651165609333 0.80625405741022 0.94513979970575 26.982 > 59 61 Al 0.96337246198619 0.27690729513228 0.42729441742007 26.982 > 61 62 Al 0.96337246198619 0.77690729513228 0.42729441742007 26.982 > 61 63 Al 0.96337246198619 0.47309270486772 0.92729441742007 26.982 > 63 64 Al 0.96337246198619 0.97309270486772 0.92729441742007 26.982 > 63 65 P 0.43733493307073 0.16983500230515 0.93875313426784 30.974 > 65 66 P 0.43733493307073 0.66983500230515 0.93875313426784 30.974 > 65 67 P 0.00852128400898 0.39669686908304 0.03202661720331 30.974 > 67 68 P 0.00852128400898 0.89669686908304 0.03202661720331 30.974 > 67 69 P 0.60446077226544 0.10511742878768 0.14169775546927 30.974 > 69 70 P 0.60446077226544 0.60511742878768 0.14169775546927 30.974 > 69 71 P 0.90376621871064 0.32065949788537 0.31304870387137 30.974 > 71 72 P 0.90376621871064 0.82065949788537 0.31304870387137 30.974 > 71 73 P 0.43733493307073 0.08016499769485 0.43875313426784 30.974 > 73 74 P 0.43733493307073 0.58016499769485 0.43875313426784 30.974 > 73 75 P 0.99147871599102 0.10330313091696 0.96797338279669 30.974 > 75 76 P 0.99147871599102 0.60330313091696 0.96797338279669 30.974 > 75 77 P 0.60446077226544 0.14488257121232 0.64169775546927 30.974 > 77 78 P 0.60446077226544 0.64488257121232 0.64169775546927 30.974 > 77 79 P 0.09623378128936 0.07065949788537 0.18695129612863 30.974 > 79 80 P 0.09623378128936 0.57065949788537 0.18695129612863 30.974 > 79 81 P 0.99147871599102 0.14669686908304 0.46797338279669 30.974 > 81 82 P 0.99147871599102 0.64669686908304 0.46797338279669 30.974 > 81 83 P 0.90376621871064 0.42934050211463 0.81304870387137 30.974 > 83 84 P 0.90376621871064 0.92934050211463 0.81304870387137 30.974 > 83 85 P 0.56266506692927 0.33016499769485 0.06124686573216 30.974 > 85 86 P 0.56266506692927 0.83016499769485 0.06124686573216 30.974 > 85 87 P 0.56266506692927 0.41983500230515 0.56124686573216 30.974 > 87 88 P 0.56266506692927 0.91983500230515 0.56124686573216 30.974 > 87 89 P 0.00852128400898 0.35330313091696 0.53202661720331 30.974 > 89 90 P 0.00852128400898 0.85330313091696 0.53202661720331 30.974 > 89 91 P 0.39553922773456 0.35511742878768 0.35830224453073 30.974 > 91 92 P 0.39553922773456 0.85511742878768 0.35830224453073 30.974 > 91 93 P 0.39553922773456 0.39488257121232 0.85830224453073 30.974 > 93 94 P 0.39553922773456 0.89488257121232 0.85830224453073 30.974 > 93 95 P 0.09623378128936 0.17934050211463 0.68695129612863 30.974 > 95 96 P 0.09623378128936 0.67934050211463 0.68695129612863 30.974 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9470048 0.0000000 0.3340614 0.0000000 6.4396607 0.0000000 0.3342030 0.0000000 6.3445762 -------------------------- Born effective charges -------------------------- 1 Cs 1.3232211 0.1585575 -0.0967361 0.2140833 1.3256461 -0.0931373 -0.0630870 -0.1019450 1.0305131 2 Cs 0.9740387 -0.0017918 0.1798760 0.0611288 1.2215602 -0.3574925 0.1130144 -0.4532941 1.5323378 3 Cs 1.5095277 -0.1573889 -0.1364673 -0.2436128 0.9828195 0.1445166 -0.0360911 0.0778289 0.9133126 4 Cs 1.3232211 -0.1585575 -0.0967361 -0.2140833 1.3256461 0.0931373 -0.0630870 0.1019450 1.0305131 5 Cs 1.2680447 -0.0072049 0.2283706 0.0316549 1.3265642 -0.0524871 0.2869249 -0.2466430 1.1001009 6 Cs 1.5095277 0.1573889 -0.1364673 0.2436128 0.9828195 -0.1445166 -0.0360911 -0.0778289 0.9133126 7 Cs 1.2480890 -0.0007944 -0.0352199 0.0940509 1.4039303 -0.1771824 -0.0175854 -0.1469647 0.8891579 8 Cs 1.0005613 -0.0651049 -0.0949395 -0.1030947 0.9355921 0.2639709 -0.2197464 0.2558194 1.6369100 9 Cs 1.3232211 0.1585575 -0.0967361 0.2140833 1.3256461 -0.0931373 -0.0630870 -0.1019450 1.0305131 10 Cs 1.2480890 -0.0007944 -0.0352199 0.0940509 1.4039303 -0.1771824 -0.0175854 -0.1469647 0.8891579 11 Cs 1.2680447 0.0072049 0.2283706 -0.0316549 1.3265642 0.0524871 0.2869249 0.2466430 1.1001009 12 Cs 1.2680447 -0.0072049 0.2283706 0.0316549 1.3265642 -0.0524871 0.2869249 -0.2466430 1.1001009 13 Cs 0.9740387 0.0017918 0.1798760 -0.0611288 1.2215602 0.3574925 0.1130144 0.4532941 1.5323378 14 Cs 0.9740387 0.0017918 0.1798760 -0.0611288 1.2215602 0.3574925 0.1130144 0.4532941 1.5323378 15 Cs 1.5095277 0.1573889 -0.1364673 0.2436128 0.9828195 -0.1445166 -0.0360911 -0.0778289 0.9133126 16 Cs 1.0005613 0.0651049 -0.0949395 0.1030947 0.9355921 -0.2639709 -0.2197464 -0.2558194 1.6369100 17 Cs 1.2680447 0.0072049 0.2283706 -0.0316549 1.3265642 0.0524871 0.2869249 0.2466430 1.1001009 18 Cs 1.2480890 0.0007944 -0.0352199 -0.0940509 1.4039303 0.1771824 -0.0175854 0.1469647 0.8891579 19 Cs 1.0005613 0.0651049 -0.0949395 0.1030947 0.9355921 -0.2639709 -0.2197464 -0.2558194 1.6369100 20 Cs 1.5095277 -0.1573889 -0.1364673 -0.2436128 0.9828195 0.1445166 -0.0360911 0.0778289 0.9133126 21 Cs 1.0005613 -0.0651049 -0.0949395 -0.1030947 0.9355921 0.2639709 -0.2197464 0.2558194 1.6369100 22 Cs 1.2480890 0.0007944 -0.0352199 -0.0940509 1.4039303 0.1771824 -0.0175854 0.1469647 0.8891579 23 Cs 0.9740387 -0.0017918 0.1798760 0.0611288 1.2215602 -0.3574925 0.1130144 -0.4532941 1.5323378 24 Cs 1.3232211 -0.1585575 -0.0967361 -0.2140833 1.3256461 0.0931373 -0.0630870 0.1019450 1.0305131 25 Al -0.2782421 0.2447205 0.2788969 0.1953669 1.4281760 0.6161110 0.3861806 0.5329194 2.7613032 26 Al -0.1076823 0.1299141 0.8617118 0.0520802 2.1188634 0.8696434 0.7589135 0.9708413 1.8682342 27 Al -0.2782421 -0.2447205 0.2788969 -0.1953669 1.4281760 -0.6161110 0.3861806 -0.5329194 2.7613032 28 Al -0.1076823 0.1299141 0.8617118 0.0520802 2.1188634 0.8696434 0.7589135 0.9708413 1.8682342 29 Al -0.1076823 -0.1299141 0.8617118 -0.0520802 2.1188634 -0.8696434 0.7589135 -0.9708413 1.8682342 30 Al -0.1076823 -0.1299141 0.8617118 -0.0520802 2.1188634 -0.8696434 0.7589135 -0.9708413 1.8682342 31 Al -0.2782421 -0.2447205 0.2788969 -0.1953669 1.4281760 -0.6161110 0.3861806 -0.5329194 2.7613032 32 Al -0.2782421 0.2447205 0.2788969 0.1953669 1.4281760 0.6161110 0.3861806 0.5329194 2.7613032 33 P -1.5426190 -0.1007241 -0.5601108 -0.1828667 -2.8621662 -0.0223607 -0.5138433 0.1427689 -2.5176849 34 P -1.3359518 -0.1722777 -0.1074340 -0.1151081 -2.7844885 -0.0655133 -0.1617739 -0.0360632 -2.8040656 35 P -2.1028666 0.2311705 -0.3639031 0.1847805 -2.7418144 0.6373503 -0.3191092 0.6182833 -2.8798561 36 P -1.9561207 0.0798874 -0.1540445 -0.0241000 -2.3546828 0.5388761 -0.2137970 0.3962771 -3.5302632 37 P -1.5426190 0.1007241 -0.5601108 0.1828667 -2.8621662 0.0223607 -0.5138433 -0.1427689 -2.5176849 38 P -1.3359518 -0.1722777 -0.1074340 -0.1151081 -2.7844885 -0.0655133 -0.1617739 -0.0360632 -2.8040656 39 P -2.1028666 -0.2311705 -0.3639031 -0.1847805 -2.7418144 -0.6373503 -0.3191092 -0.6182833 -2.8798561 40 P -1.9561207 -0.0798874 -0.1540445 0.0241000 -2.3546828 -0.5388761 -0.2137970 -0.3962771 -3.5302632 41 P -1.3359518 0.1722777 -0.1074340 0.1151081 -2.7844885 0.0655133 -0.1617739 0.0360632 -2.8040656 42 P -1.9561207 -0.0798874 -0.1540445 0.0241000 -2.3546828 -0.5388761 -0.2137970 -0.3962771 -3.5302632 43 P -1.5426190 -0.1007241 -0.5601108 -0.1828667 -2.8621662 -0.0223607 -0.5138433 0.1427689 -2.5176849 44 P -1.5426190 0.1007241 -0.5601108 0.1828667 -2.8621662 0.0223607 -0.5138433 -0.1427689 -2.5176849 45 P -1.3359518 0.1722777 -0.1074340 0.1151081 -2.7844885 0.0655133 -0.1617739 0.0360632 -2.8040656 46 P -2.1028666 -0.2311705 -0.3639031 -0.1847805 -2.7418144 -0.6373503 -0.3191092 -0.6182833 -2.8798561 47 P -2.1028666 0.2311705 -0.3639031 0.1847805 -2.7418144 0.6373503 -0.3191092 0.6182833 -2.8798561 48 P -1.9561207 0.0798874 -0.1540445 -0.0241000 -2.3546828 0.5388761 -0.2137970 0.3962771 -3.5302632 ---------------------------------------------------------------------------- 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 15, 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 67, 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 69, 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 71, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 2026-01-08 20:23:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:23:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.129939000572616 0.000000000000000 0.000000000000000 b 0.000000000000000 8.559119929999998 0.000000000000000 c -3.232597992716651 0.000000000000000 18.596812030093020 Atomic positions (fractional): 1 Cs 0.87603279851905 0.06789454104985 0.61052471211997 132.905 2 Cs 0.13737497344943 0.74336113543764 0.21179032847081 132.905 3 Cs 0.23421351324196 0.08635770815262 0.57861907322340 132.905 4 Cs 0.87603279851905 0.43210545895016 0.11052471211996 132.905 5 Cs 0.20680449251508 0.11578010675739 0.83864004850113 132.905 6 Cs 0.23421351324196 0.41364229184738 0.07861907322340 132.905 7 Cs 0.64898955454181 0.47662020114247 0.46683061239906 132.905 8 Cs 0.58454425308378 0.56362140015436 0.24231003548441 132.905 9 Cs 0.12396720148095 0.93210545895016 0.38947528788003 132.905 10 Cs 0.35101044545819 0.52337979885753 0.53316938760094 132.905 11 Cs 0.20680449251508 0.38421989324261 0.33864004850113 132.905 12 Cs 0.79319550748492 0.88421989324261 0.16135995149887 132.905 13 Cs 0.86262502655057 0.24336113543764 0.28820967152918 132.905 14 Cs 0.13737497344943 0.75663886456236 0.71179032847082 132.905 15 Cs 0.76578648675803 0.58635770815262 0.92138092677660 132.905 16 Cs 0.58454425308378 0.93637859984564 0.74231003548441 132.905 17 Cs 0.79319550748492 0.61578010675739 0.66135995149887 132.905 18 Cs 0.35101044545819 0.97662020114247 0.03316938760094 132.905 19 Cs 0.41545574691622 0.06362140015436 0.25768996451559 132.905 20 Cs 0.76578648675803 0.91364229184738 0.42138092677660 132.905 21 Cs 0.41545574691622 0.43637859984564 0.75768996451559 132.905 22 Cs 0.64898955454181 0.02337979885753 0.96683061239906 132.905 23 Cs 0.86262502655057 0.25663886456236 0.78820967152918 132.905 24 Cs 0.12396720148095 0.56789454104984 0.88947528788003 132.905 25 Al 0.03662753801381 0.05381459026455 0.07270558257993 26.982 26 Al 0.54348834390667 0.11250811482043 0.55486020029425 26.982 27 Al 0.03662753801381 0.44618540973545 0.57270558257993 26.982 28 Al 0.45651165609333 0.88749188517957 0.44513979970575 26.982 29 Al 0.54348834390667 0.38749188517957 0.05486020029425 26.982 30 Al 0.45651165609333 0.61250811482043 0.94513979970575 26.982 31 Al 0.96337246198619 0.55381459026456 0.42729441742007 26.982 32 Al 0.96337246198619 0.94618540973544 0.92729441742007 26.982 33 P 0.43733493307073 0.33967000461030 0.93875313426784 30.974 34 P 0.00852128400898 0.79339373816608 0.03202661720331 30.974 35 P 0.60446077226544 0.21023485757536 0.14169775546927 30.974 36 P 0.90376621871064 0.64131899577074 0.31304870387137 30.974 37 P 0.43733493307073 0.16032999538970 0.43875313426784 30.974 38 P 0.99147871599102 0.20660626183392 0.96797338279669 30.974 39 P 0.60446077226544 0.28976514242464 0.64169775546927 30.974 40 P 0.09623378128936 0.14131899577074 0.18695129612863 30.974 41 P 0.99147871599102 0.29339373816608 0.46797338279669 30.974 42 P 0.90376621871064 0.85868100422926 0.81304870387137 30.974 43 P 0.56266506692927 0.66032999538970 0.06124686573216 30.974 44 P 0.56266506692927 0.83967000461030 0.56124686573216 30.974 45 P 0.00852128400898 0.70660626183392 0.53202661720331 30.974 46 P 0.39553922773456 0.71023485757536 0.35830224453073 30.974 47 P 0.39553922773456 0.78976514242464 0.85830224453073 30.974 48 P 0.09623378128936 0.35868100422926 0.68695129612863 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.129939000572616 0.000000000000000 0.000000000000000 b 0.000000000000000 17.118239859999996 0.000000000000000 c -3.232597992716651 0.000000000000000 18.596812030093020 Atomic positions (fractional): 1 Cs 0.87603279851905 0.03394727052492 0.61052471211997 132.905 > 1 2 Cs 0.87603279851905 0.53394727052492 0.61052471211997 132.905 > 1 3 Cs 0.13737497344943 0.37168056771882 0.21179032847081 132.905 > 3 4 Cs 0.13737497344943 0.87168056771882 0.21179032847081 132.905 > 3 5 Cs 0.23421351324196 0.04317885407631 0.57861907322340 132.905 > 5 6 Cs 0.23421351324196 0.54317885407631 0.57861907322340 132.905 > 5 7 Cs 0.87603279851905 0.21605272947508 0.11052471211996 132.905 > 7 8 Cs 0.87603279851905 0.71605272947508 0.11052471211996 132.905 > 7 9 Cs 0.20680449251508 0.05789005337869 0.83864004850113 132.905 > 9 10 Cs 0.20680449251508 0.55789005337869 0.83864004850113 132.905 > 9 11 Cs 0.23421351324196 0.20682114592369 0.07861907322340 132.905 > 11 12 Cs 0.23421351324196 0.70682114592369 0.07861907322340 132.905 > 11 13 Cs 0.64898955454181 0.23831010057123 0.46683061239906 132.905 > 13 14 Cs 0.64898955454181 0.73831010057123 0.46683061239906 132.905 > 13 15 Cs 0.58454425308378 0.28181070007718 0.24231003548441 132.905 > 15 16 Cs 0.58454425308378 0.78181070007718 0.24231003548441 132.905 > 15 17 Cs 0.12396720148095 0.46605272947508 0.38947528788003 132.905 > 17 18 Cs 0.12396720148095 0.96605272947508 0.38947528788003 132.905 > 17 19 Cs 0.35101044545819 0.26168989942877 0.53316938760094 132.905 > 19 20 Cs 0.35101044545819 0.76168989942877 0.53316938760094 132.905 > 19 21 Cs 0.20680449251508 0.19210994662131 0.33864004850113 132.905 > 21 22 Cs 0.20680449251508 0.69210994662131 0.33864004850113 132.905 > 21 23 Cs 0.79319550748492 0.44210994662131 0.16135995149887 132.905 > 23 24 Cs 0.79319550748492 0.94210994662131 0.16135995149887 132.905 > 23 25 Cs 0.86262502655057 0.12168056771882 0.28820967152918 132.905 > 25 26 Cs 0.86262502655057 0.62168056771882 0.28820967152918 132.905 > 25 27 Cs 0.13737497344943 0.37831943228118 0.71179032847082 132.905 > 27 28 Cs 0.13737497344943 0.87831943228118 0.71179032847082 132.905 > 27 29 Cs 0.76578648675803 0.29317885407631 0.92138092677660 132.905 > 29 30 Cs 0.76578648675803 0.79317885407631 0.92138092677660 132.905 > 29 31 Cs 0.58454425308378 0.46818929992282 0.74231003548441 132.905 > 31 32 Cs 0.58454425308378 0.96818929992282 0.74231003548441 132.905 > 31 33 Cs 0.79319550748492 0.30789005337869 0.66135995149887 132.905 > 33 34 Cs 0.79319550748492 0.80789005337869 0.66135995149887 132.905 > 33 35 Cs 0.35101044545819 0.48831010057123 0.03316938760094 132.905 > 35 36 Cs 0.35101044545819 0.98831010057123 0.03316938760094 132.905 > 35 37 Cs 0.41545574691622 0.03181070007718 0.25768996451559 132.905 > 37 38 Cs 0.41545574691622 0.53181070007718 0.25768996451559 132.905 > 37 39 Cs 0.76578648675803 0.45682114592369 0.42138092677660 132.905 > 39 40 Cs 0.76578648675803 0.95682114592369 0.42138092677660 132.905 > 39 41 Cs 0.41545574691622 0.21818929992282 0.75768996451559 132.905 > 41 42 Cs 0.41545574691622 0.71818929992282 0.75768996451559 132.905 > 41 43 Cs 0.64898955454181 0.01168989942877 0.96683061239906 132.905 > 43 44 Cs 0.64898955454181 0.51168989942877 0.96683061239906 132.905 > 43 45 Cs 0.86262502655057 0.12831943228118 0.78820967152918 132.905 > 45 46 Cs 0.86262502655057 0.62831943228118 0.78820967152918 132.905 > 45 47 Cs 0.12396720148095 0.28394727052492 0.88947528788003 132.905 > 47 48 Cs 0.12396720148095 0.78394727052492 0.88947528788003 132.905 > 47 49 Al 0.03662753801381 0.02690729513228 0.07270558257993 26.982 > 49 50 Al 0.03662753801381 0.52690729513228 0.07270558257993 26.982 > 49 51 Al 0.54348834390667 0.05625405741022 0.55486020029425 26.982 > 51 52 Al 0.54348834390667 0.55625405741022 0.55486020029425 26.982 > 51 53 Al 0.03662753801381 0.22309270486772 0.57270558257993 26.982 > 53 54 Al 0.03662753801381 0.72309270486772 0.57270558257993 26.982 > 53 55 Al 0.45651165609333 0.44374594258978 0.44513979970575 26.982 > 55 56 Al 0.45651165609333 0.94374594258978 0.44513979970575 26.982 > 55 57 Al 0.54348834390667 0.19374594258978 0.05486020029425 26.982 > 57 58 Al 0.54348834390667 0.69374594258978 0.05486020029425 26.982 > 57 59 Al 0.45651165609333 0.30625405741022 0.94513979970575 26.982 > 59 60 Al 0.45651165609333 0.80625405741022 0.94513979970575 26.982 > 59 61 Al 0.96337246198619 0.27690729513228 0.42729441742007 26.982 > 61 62 Al 0.96337246198619 0.77690729513228 0.42729441742007 26.982 > 61 63 Al 0.96337246198619 0.47309270486772 0.92729441742007 26.982 > 63 64 Al 0.96337246198619 0.97309270486772 0.92729441742007 26.982 > 63 65 P 0.43733493307073 0.16983500230515 0.93875313426784 30.974 > 65 66 P 0.43733493307073 0.66983500230515 0.93875313426784 30.974 > 65 67 P 0.00852128400898 0.39669686908304 0.03202661720331 30.974 > 67 68 P 0.00852128400898 0.89669686908304 0.03202661720331 30.974 > 67 69 P 0.60446077226544 0.10511742878768 0.14169775546927 30.974 > 69 70 P 0.60446077226544 0.60511742878768 0.14169775546927 30.974 > 69 71 P 0.90376621871064 0.32065949788537 0.31304870387137 30.974 > 71 72 P 0.90376621871064 0.82065949788537 0.31304870387137 30.974 > 71 73 P 0.43733493307073 0.08016499769485 0.43875313426784 30.974 > 73 74 P 0.43733493307073 0.58016499769485 0.43875313426784 30.974 > 73 75 P 0.99147871599102 0.10330313091696 0.96797338279669 30.974 > 75 76 P 0.99147871599102 0.60330313091696 0.96797338279669 30.974 > 75 77 P 0.60446077226544 0.14488257121232 0.64169775546927 30.974 > 77 78 P 0.60446077226544 0.64488257121232 0.64169775546927 30.974 > 77 79 P 0.09623378128936 0.07065949788537 0.18695129612863 30.974 > 79 80 P 0.09623378128936 0.57065949788537 0.18695129612863 30.974 > 79 81 P 0.99147871599102 0.14669686908304 0.46797338279669 30.974 > 81 82 P 0.99147871599102 0.64669686908304 0.46797338279669 30.974 > 81 83 P 0.90376621871064 0.42934050211463 0.81304870387137 30.974 > 83 84 P 0.90376621871064 0.92934050211463 0.81304870387137 30.974 > 83 85 P 0.56266506692927 0.33016499769485 0.06124686573216 30.974 > 85 86 P 0.56266506692927 0.83016499769485 0.06124686573216 30.974 > 85 87 P 0.56266506692927 0.41983500230515 0.56124686573216 30.974 > 87 88 P 0.56266506692927 0.91983500230515 0.56124686573216 30.974 > 87 89 P 0.00852128400898 0.35330313091696 0.53202661720331 30.974 > 89 90 P 0.00852128400898 0.85330313091696 0.53202661720331 30.974 > 89 91 P 0.39553922773456 0.35511742878768 0.35830224453073 30.974 > 91 92 P 0.39553922773456 0.85511742878768 0.35830224453073 30.974 > 91 93 P 0.39553922773456 0.39488257121232 0.85830224453073 30.974 > 93 94 P 0.39553922773456 0.89488257121232 0.85830224453073 30.974 > 93 95 P 0.09623378128936 0.17934050211463 0.68695129612863 30.974 > 95 96 P 0.09623378128936 0.67934050211463 0.68695129612863 30.974 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9470048 0.0000000 0.3340614 0.0000000 6.4396607 0.0000000 0.3342030 0.0000000 6.3445762 -------------------------- Born effective charges -------------------------- 1 Cs 1.3232211 0.1585575 -0.0967361 0.2140833 1.3256461 -0.0931373 -0.0630870 -0.1019450 1.0305131 2 Cs 0.9740387 -0.0017918 0.1798760 0.0611288 1.2215602 -0.3574925 0.1130144 -0.4532941 1.5323378 3 Cs 1.5095277 -0.1573889 -0.1364673 -0.2436128 0.9828195 0.1445166 -0.0360911 0.0778289 0.9133126 4 Cs 1.3232211 -0.1585575 -0.0967361 -0.2140833 1.3256461 0.0931373 -0.0630870 0.1019450 1.0305131 5 Cs 1.2680447 -0.0072049 0.2283706 0.0316549 1.3265642 -0.0524871 0.2869249 -0.2466430 1.1001009 6 Cs 1.5095277 0.1573889 -0.1364673 0.2436128 0.9828195 -0.1445166 -0.0360911 -0.0778289 0.9133126 7 Cs 1.2480890 -0.0007944 -0.0352199 0.0940509 1.4039303 -0.1771824 -0.0175854 -0.1469647 0.8891579 8 Cs 1.0005613 -0.0651049 -0.0949395 -0.1030947 0.9355921 0.2639709 -0.2197464 0.2558194 1.6369100 9 Cs 1.3232211 0.1585575 -0.0967361 0.2140833 1.3256461 -0.0931373 -0.0630870 -0.1019450 1.0305131 10 Cs 1.2480890 -0.0007944 -0.0352199 0.0940509 1.4039303 -0.1771824 -0.0175854 -0.1469647 0.8891579 11 Cs 1.2680447 0.0072049 0.2283706 -0.0316549 1.3265642 0.0524871 0.2869249 0.2466430 1.1001009 12 Cs 1.2680447 -0.0072049 0.2283706 0.0316549 1.3265642 -0.0524871 0.2869249 -0.2466430 1.1001009 13 Cs 0.9740387 0.0017918 0.1798760 -0.0611288 1.2215602 0.3574925 0.1130144 0.4532941 1.5323378 14 Cs 0.9740387 0.0017918 0.1798760 -0.0611288 1.2215602 0.3574925 0.1130144 0.4532941 1.5323378 15 Cs 1.5095277 0.1573889 -0.1364673 0.2436128 0.9828195 -0.1445166 -0.0360911 -0.0778289 0.9133126 16 Cs 1.0005613 0.0651049 -0.0949395 0.1030947 0.9355921 -0.2639709 -0.2197464 -0.2558194 1.6369100 17 Cs 1.2680447 0.0072049 0.2283706 -0.0316549 1.3265642 0.0524871 0.2869249 0.2466430 1.1001009 18 Cs 1.2480890 0.0007944 -0.0352199 -0.0940509 1.4039303 0.1771824 -0.0175854 0.1469647 0.8891579 19 Cs 1.0005613 0.0651049 -0.0949395 0.1030947 0.9355921 -0.2639709 -0.2197464 -0.2558194 1.6369100 20 Cs 1.5095277 -0.1573889 -0.1364673 -0.2436128 0.9828195 0.1445166 -0.0360911 0.0778289 0.9133126 21 Cs 1.0005613 -0.0651049 -0.0949395 -0.1030947 0.9355921 0.2639709 -0.2197464 0.2558194 1.6369100 22 Cs 1.2480890 0.0007944 -0.0352199 -0.0940509 1.4039303 0.1771824 -0.0175854 0.1469647 0.8891579 23 Cs 0.9740387 -0.0017918 0.1798760 0.0611288 1.2215602 -0.3574925 0.1130144 -0.4532941 1.5323378 24 Cs 1.3232211 -0.1585575 -0.0967361 -0.2140833 1.3256461 0.0931373 -0.0630870 0.1019450 1.0305131 25 Al -0.2782421 0.2447205 0.2788969 0.1953669 1.4281760 0.6161110 0.3861806 0.5329194 2.7613032 26 Al -0.1076823 0.1299141 0.8617118 0.0520802 2.1188634 0.8696434 0.7589135 0.9708413 1.8682342 27 Al -0.2782421 -0.2447205 0.2788969 -0.1953669 1.4281760 -0.6161110 0.3861806 -0.5329194 2.7613032 28 Al -0.1076823 0.1299141 0.8617118 0.0520802 2.1188634 0.8696434 0.7589135 0.9708413 1.8682342 29 Al -0.1076823 -0.1299141 0.8617118 -0.0520802 2.1188634 -0.8696434 0.7589135 -0.9708413 1.8682342 30 Al -0.1076823 -0.1299141 0.8617118 -0.0520802 2.1188634 -0.8696434 0.7589135 -0.9708413 1.8682342 31 Al -0.2782421 -0.2447205 0.2788969 -0.1953669 1.4281760 -0.6161110 0.3861806 -0.5329194 2.7613032 32 Al -0.2782421 0.2447205 0.2788969 0.1953669 1.4281760 0.6161110 0.3861806 0.5329194 2.7613032 33 P -1.5426190 -0.1007241 -0.5601108 -0.1828667 -2.8621662 -0.0223607 -0.5138433 0.1427689 -2.5176849 34 P -1.3359518 -0.1722777 -0.1074340 -0.1151081 -2.7844885 -0.0655133 -0.1617739 -0.0360632 -2.8040656 35 P -2.1028666 0.2311705 -0.3639031 0.1847805 -2.7418144 0.6373503 -0.3191092 0.6182833 -2.8798561 36 P -1.9561207 0.0798874 -0.1540445 -0.0241000 -2.3546828 0.5388761 -0.2137970 0.3962771 -3.5302632 37 P -1.5426190 0.1007241 -0.5601108 0.1828667 -2.8621662 0.0223607 -0.5138433 -0.1427689 -2.5176849 38 P -1.3359518 -0.1722777 -0.1074340 -0.1151081 -2.7844885 -0.0655133 -0.1617739 -0.0360632 -2.8040656 39 P -2.1028666 -0.2311705 -0.3639031 -0.1847805 -2.7418144 -0.6373503 -0.3191092 -0.6182833 -2.8798561 40 P -1.9561207 -0.0798874 -0.1540445 0.0241000 -2.3546828 -0.5388761 -0.2137970 -0.3962771 -3.5302632 41 P -1.3359518 0.1722777 -0.1074340 0.1151081 -2.7844885 0.0655133 -0.1617739 0.0360632 -2.8040656 42 P -1.9561207 -0.0798874 -0.1540445 0.0241000 -2.3546828 -0.5388761 -0.2137970 -0.3962771 -3.5302632 43 P -1.5426190 -0.1007241 -0.5601108 -0.1828667 -2.8621662 -0.0223607 -0.5138433 0.1427689 -2.5176849 44 P -1.5426190 0.1007241 -0.5601108 0.1828667 -2.8621662 0.0223607 -0.5138433 -0.1427689 -2.5176849 45 P -1.3359518 0.1722777 -0.1074340 0.1151081 -2.7844885 0.0655133 -0.1617739 0.0360632 -2.8040656 46 P -2.1028666 -0.2311705 -0.3639031 -0.1847805 -2.7418144 -0.6373503 -0.3191092 -0.6182833 -2.8798561 47 P -2.1028666 0.2311705 -0.3639031 0.1847805 -2.7418144 0.6373503 -0.3191092 0.6182833 -2.8798561 48 P -1.9561207 0.0798874 -0.1540445 -0.0241000 -2.3546828 0.5388761 -0.2137970 0.3962771 -3.5302632 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 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: 0.34, Number of G-points: 295, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 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 0.548 ( 0.000 0.000 0.000) 0.000 0.595 ( 0.000 0.000 0.000) 0.000 0.678 ( 0.000 0.000 0.000) 0.000 0.680 ( 0.000 0.000 0.000) 0.000 0.734 ( 0.000 0.000 0.000) 0.000 0.755 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.258 ( 0.000 0.000 0.000) 0.000 5.283 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 5.772 ( 0.000 0.000 0.000) 0.000 6.195 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.400 ( 0.000 0.000 0.000) 0.000 6.696 ( 0.000 0.000 0.000) 0.000 6.701 ( 0.000 0.000 0.000) 0.000 6.846 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 8.855 ( 0.000 0.000 0.000) 0.000 8.886 ( 0.000 0.000 0.000) 0.000 9.020 ( 0.000 0.000 0.000) 0.000 9.031 ( 0.000 0.000 0.000) 0.000 9.948 ( 0.000 0.000 0.000) 0.000 9.961 ( 0.000 0.000 0.000) 0.000 10.313 ( 0.000 0.000 0.000) 0.000 10.320 ( 0.000 0.000 0.000) 0.000 10.336 ( 0.000 0.000 0.000) 0.000 10.344 ( 0.000 0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.586 ( 0.000 0.000 0.000) 0.000 12.903 ( 0.000 0.000 0.000) 0.000 12.908 ( 0.000 0.000 0.000) 0.000 13.194 ( 0.000 0.000 0.000) 0.000 13.227 ( 0.000 0.000 0.000) 0.000 13.466 ( 0.000 0.000 0.000) 0.000 13.686 ( 0.000 0.000 0.000) 0.000 14.086 ( 0.000 0.000 0.000) 0.000 14.502 ( 0.000 0.000 0.000) 0.000 14.619 ( 0.000 0.000 0.000) 0.000 14.734 ( 0.000 0.000 0.000) 0.000 15.137 ( 0.000 0.000 0.000) 0.000 15.213 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( 10.412 0.000 5.504) 11.777 0.225 ( 10.617 0.000 8.209) 13.420 0.376 ( 16.931 0.000 8.665) 19.020 0.567 ( 2.114 0.000 5.975) 6.338 0.626 ( 1.467 0.000 -5.292) 5.492 0.681 ( 0.635 0.000 -0.818) 1.035 0.711 ( 2.855 0.000 -0.107) 2.857 0.744 ( 0.583 0.000 1.143) 1.283 0.754 ( 0.893 0.000 -4.340) 4.431 0.816 ( 1.739 0.000 -1.080) 2.047 0.850 ( -1.392 0.000 -1.075) 1.759 0.918 ( -3.441 0.000 4.962) 6.038 0.923 ( -5.726 0.000 -2.603) 6.290 0.971 ( -0.767 0.000 0.595) 0.971 0.983 ( -1.287 0.000 -1.637) 2.083 1.018 ( 0.243 0.000 5.697) 5.702 1.033 ( 2.552 0.000 -2.448) 3.536 1.082 ( -0.642 0.000 -1.185) 1.348 1.096 ( -0.177 0.000 2.221) 2.228 1.109 ( 3.424 0.000 -1.019) 3.573 1.170 ( 1.951 0.000 -1.701) 2.589 1.185 ( -2.026 0.000 0.212) 2.037 1.200 ( 0.585 0.000 -4.805) 4.841 1.217 ( -0.449 0.000 -0.627) 0.771 1.261 ( 1.809 0.000 1.369) 2.268 1.264 ( 1.862 0.000 2.291) 2.953 1.300 ( 2.107 0.000 0.433) 2.150 1.321 ( 1.951 0.000 0.827) 2.119 1.328 ( 2.389 0.000 0.477) 2.436 1.342 ( -0.747 0.000 1.225) 1.434 1.385 ( -1.631 0.000 -4.746) 5.019 1.390 ( 2.288 0.000 1.459) 2.714 1.408 ( 0.158 0.000 -0.100) 0.187 1.411 ( 0.342 0.000 -3.178) 3.196 1.441 ( 2.120 0.000 -1.954) 2.883 1.445 ( -0.937 0.000 0.034) 0.938 1.464 ( 3.496 0.000 1.945) 4.001 1.481 ( 3.508 0.000 -2.065) 4.070 1.499 ( -0.606 0.000 -1.176) 1.323 1.499 ( -1.040 0.000 -0.091) 1.044 1.524 ( -4.005 0.000 3.195) 5.123 1.551 ( 1.645 0.000 0.793) 1.826 1.618 ( -2.488 0.000 1.526) 2.918 1.634 ( -0.955 0.000 0.268) 0.992 1.649 ( -1.687 0.000 0.231) 1.702 1.658 ( 1.485 0.000 0.636) 1.615 1.680 ( -0.867 0.000 -2.395) 2.547 1.689 ( -0.704 0.000 -0.045) 0.705 1.719 ( 0.928 0.000 0.909) 1.299 1.741 ( -1.355 0.000 -1.455) 1.988 1.745 ( -0.278 0.000 -0.553) 0.619 1.781 ( -1.316 0.000 1.209) 1.787 1.799 ( 0.995 0.000 1.986) 2.221 1.802 ( -2.253 0.000 2.234) 3.173 1.805 ( -0.757 0.000 2.142) 2.272 1.807 ( -1.419 0.000 3.049) 3.363 1.844 ( 1.135 0.000 -4.377) 4.521 1.862 ( -0.505 0.000 -1.211) 1.312 1.889 ( -1.492 0.000 1.612) 2.196 1.909 ( -2.239 0.000 -1.627) 2.767 1.952 ( -0.088 0.000 -2.831) 2.832 1.987 ( 0.071 0.000 0.127) 0.145 1.992 ( -1.781 0.000 -1.513) 2.337 2.002 ( 1.348 0.000 -0.302) 1.382 2.038 ( 0.569 0.000 0.407) 0.699 2.078 ( 0.422 0.000 1.022) 1.106 2.102 ( 0.912 0.000 0.133) 0.922 2.134 ( -0.853 0.000 -0.531) 1.005 2.158 ( -0.473 0.000 -0.302) 0.561 2.190 ( -2.837 0.000 -0.297) 2.853 2.216 ( -2.228 0.000 1.235) 2.547 2.262 ( 0.276 0.000 0.201) 0.342 2.302 ( -0.931 0.000 1.468) 1.738 2.339 ( 0.408 0.000 -0.690) 0.801 2.464 ( -3.231 0.000 -0.414) 3.257 2.504 ( -2.502 0.000 -0.303) 2.520 2.655 ( 4.031 0.000 -0.757) 4.101 2.686 ( 2.937 0.000 -4.260) 5.175 2.789 ( 0.021 0.000 0.670) 0.671 2.814 ( 0.342 0.000 -0.054) 0.346 2.912 ( 1.040 0.000 0.126) 1.048 2.916 ( 1.603 0.000 -0.849) 1.814 2.989 ( -0.823 0.000 0.919) 1.234 2.999 ( -1.497 0.000 5.943) 6.128 3.249 ( -0.999 0.000 0.243) 1.028 3.269 ( -0.384 0.000 0.513) 0.641 3.292 ( -0.244 0.000 -1.792) 1.809 3.310 ( 0.586 0.000 0.680) 0.898 3.335 ( -0.378 0.000 0.736) 0.827 3.379 ( -0.720 0.000 0.967) 1.206 3.415 ( -0.800 0.000 0.923) 1.222 3.458 ( -1.817 0.000 -0.765) 1.972 3.568 ( 2.427 0.000 0.568) 2.493 3.648 ( 6.881 0.000 7.658) 10.295 3.671 ( -3.416 0.000 -4.412) 5.580 3.876 ( 0.387 0.000 4.418) 4.435 3.920 ( 0.464 0.000 -5.332) 5.352 3.954 ( 3.488 0.000 -1.860) 3.953 3.983 ( 0.731 0.000 0.279) 0.783 4.328 ( 3.079 0.000 -20.614) 20.843 4.579 ( -0.133 0.000 1.392) 1.398 4.600 ( 0.186 0.000 0.263) 0.322 4.984 ( -0.137 0.000 -0.001) 0.137 5.064 ( -1.021 0.000 0.287) 1.060 5.265 ( 0.557 0.000 0.359) 0.663 5.274 ( -0.678 0.000 -0.839) 1.079 5.629 ( 0.238 0.000 0.250) 0.345 5.642 ( 0.247 0.000 0.239) 0.344 5.677 ( -0.537 0.000 -0.367) 0.651 5.712 ( -0.296 0.000 0.078) 0.306 5.723 ( -0.337 0.000 -0.284) 0.440 5.765 ( -0.530 0.000 -0.351) 0.636 6.194 ( -0.057 0.000 -0.004) 0.057 6.208 ( -0.042 0.000 0.017) 0.046 6.397 ( -0.005 0.000 0.055) 0.056 6.399 ( -0.082 0.000 -0.061) 0.103 6.701 ( 0.052 0.000 -0.129) 0.139 6.715 ( 0.171 0.000 -0.628) 0.651 6.847 ( 0.069 0.000 -0.064) 0.094 6.855 ( 0.205 0.000 -0.265) 0.335 8.850 ( -0.439 0.000 -0.230) 0.495 8.887 ( 0.090 0.000 0.303) 0.316 9.018 ( -0.159 0.000 0.053) 0.168 9.030 ( -0.344 0.000 0.292) 0.451 9.948 ( 0.014 0.000 0.043) 0.045 9.954 ( -0.633 0.000 -0.244) 0.678 10.313 ( 0.018 0.000 0.123) 0.124 10.318 ( -0.178 0.000 -0.187) 0.259 10.336 ( -0.045 0.000 -0.055) 0.071 10.342 ( -0.173 0.000 -0.048) 0.180 10.581 ( -0.034 0.000 -0.003) 0.034 10.584 ( -0.228 0.000 -0.179) 0.289 12.909 ( 0.135 0.000 -0.083) 0.158 12.910 ( 0.446 0.000 -0.125) 0.463 13.196 ( 0.118 0.000 0.472) 0.487 13.250 ( -0.821 0.000 2.496) 2.627 13.502 ( -1.907 0.000 11.442) 11.600 13.712 ( 2.182 0.000 2.873) 3.608 14.174 ( -3.131 0.000 16.597) 16.890 14.425 ( -7.169 0.000 -2.465) 7.581 14.621 ( 0.155 0.000 0.174) 0.233 14.733 ( -0.141 0.000 -0.162) 0.215 15.137 ( -0.097 0.000 0.110) 0.146 15.202 ( -0.882 0.000 -0.590) 1.061 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 8.589 0.000 4.383) 9.643 0.415 ( 7.190 0.000 4.286) 8.370 0.583 ( -3.966 0.000 -3.651) 5.391 0.596 ( 4.311 0.000 6.935) 8.166 0.634 ( 2.040 0.000 2.554) 3.269 0.660 ( -2.796 0.000 -4.058) 4.929 0.742 ( 0.268 0.000 -1.203) 1.232 0.756 ( 0.435 0.000 -3.367) 3.395 0.759 ( 1.191 0.000 -0.501) 1.292 0.802 ( -4.335 0.000 2.616) 5.063 0.848 ( 0.518 0.000 -3.253) 3.294 0.863 ( 0.201 0.000 2.411) 2.419 0.927 ( 6.335 0.000 3.308) 7.147 0.965 ( -0.040 0.000 -0.174) 0.178 0.968 ( 0.731 0.000 -2.367) 2.477 1.058 ( -0.070 0.000 0.195) 0.207 1.075 ( 0.113 0.000 2.520) 2.523 1.087 ( 3.264 0.000 -0.715) 3.341 1.089 ( -0.219 0.000 -0.043) 0.223 1.125 ( -0.238 0.000 1.564) 1.582 1.131 ( -4.536 0.000 0.930) 4.630 1.160 ( -2.035 0.000 -1.561) 2.565 1.209 ( 2.150 0.000 -5.538) 5.941 1.229 ( 1.640 0.000 -0.691) 1.780 1.269 ( -5.427 0.000 -0.956) 5.510 1.303 ( 1.872 0.000 1.589) 2.455 1.315 ( 1.096 0.000 -1.064) 1.527 1.345 ( 0.447 0.000 -0.469) 0.648 1.364 ( 1.348 0.000 0.945) 1.646 1.371 ( 3.240 0.000 -2.162) 3.895 1.373 ( 1.963 0.000 1.153) 2.277 1.395 ( -1.652 0.000 0.905) 1.884 1.414 ( 0.320 0.000 2.655) 2.674 1.429 ( 1.508 0.000 0.223) 1.524 1.443 ( 0.917 0.000 -2.294) 2.471 1.446 ( -0.305 0.000 -0.067) 0.313 1.486 ( 0.268 0.000 -0.065) 0.275 1.494 ( 1.345 0.000 0.027) 1.345 1.501 ( -0.372 0.000 -0.413) 0.556 1.546 ( -2.933 0.000 0.885) 3.064 1.549 ( 3.734 0.000 -2.061) 4.265 1.561 ( 2.961 0.000 1.157) 3.180 1.575 ( 0.249 0.000 0.209) 0.326 1.606 ( -1.116 0.000 -0.286) 1.152 1.632 ( -0.735 0.000 -0.788) 1.077 1.633 ( -4.060 0.000 2.885) 4.980 1.673 ( 0.494 0.000 0.916) 1.041 1.693 ( -1.498 0.000 -0.896) 1.745 1.710 ( 0.911 0.000 -0.091) 0.915 1.720 ( 1.123 0.000 -2.139) 2.416 1.748 ( -2.486 0.000 -0.019) 2.486 1.751 ( -0.374 0.000 3.210) 3.232 1.760 ( 0.205 0.000 -1.956) 1.967 1.790 ( -3.029 0.000 2.425) 3.880 1.815 ( -1.936 0.000 0.462) 1.990 1.824 ( 0.172 0.000 0.970) 0.985 1.827 ( 0.500 0.000 -0.124) 0.515 1.842 ( -1.865 0.000 -0.496) 1.929 1.847 ( -0.362 0.000 -2.137) 2.167 1.880 ( -0.434 0.000 0.382) 0.578 1.933 ( -0.533 0.000 -1.166) 1.282 1.991 ( 1.115 0.000 -1.170) 1.616 2.002 ( 1.447 0.000 0.071) 1.448 2.022 ( 0.609 0.000 -0.190) 0.638 2.054 ( 0.799 0.000 -0.007) 0.799 2.077 ( -0.442 0.000 0.461) 0.639 2.110 ( -0.254 0.000 -0.453) 0.519 2.112 ( -1.518 0.000 -0.102) 1.521 2.142 ( -0.730 0.000 -0.563) 0.922 2.144 ( -1.359 0.000 0.549) 1.466 2.182 ( -1.243 0.000 1.051) 1.627 2.263 ( -0.102 0.000 -0.044) 0.112 2.307 ( 0.563 0.000 1.445) 1.551 2.352 ( 0.817 0.000 -0.246) 0.853 2.410 ( -2.024 0.000 -0.944) 2.233 2.462 ( -1.591 0.000 -0.092) 1.594 2.710 ( 1.791 0.000 -0.424) 1.841 2.722 ( 1.488 0.000 -0.889) 1.734 2.790 ( -0.138 0.000 0.487) 0.506 2.819 ( 0.132 0.000 -0.012) 0.133 2.929 ( 0.611 0.000 -0.034) 0.612 2.939 ( 0.931 0.000 -0.342) 0.992 2.977 ( -0.572 0.000 0.555) 0.797 2.990 ( -0.671 0.000 1.382) 1.536 3.227 ( -0.988 0.000 0.205) 1.009 3.262 ( -0.333 0.000 0.281) 0.436 3.288 ( 0.241 0.000 -0.825) 0.859 3.323 ( 0.281 0.000 0.399) 0.488 3.336 ( 0.547 0.000 0.052) 0.550 3.387 ( 0.506 0.000 0.591) 0.778 3.399 ( -1.024 0.000 0.290) 1.064 3.432 ( -0.734 0.000 -0.254) 0.777 3.598 ( 0.760 0.000 0.130) 0.771 3.614 ( -1.401 0.000 -2.015) 2.455 3.794 ( 4.944 0.000 10.359) 11.478 3.879 ( -0.333 0.000 1.088) 1.138 3.895 ( -1.021 0.000 -8.861) 8.920 3.996 ( 0.458 0.000 0.167) 0.487 4.012 ( 2.155 0.000 0.132) 2.159 4.318 ( 0.421 0.000 -5.158) 5.175 4.581 ( 0.015 0.000 0.350) 0.350 4.604 ( 0.142 0.000 0.195) 0.241 4.982 ( -0.085 0.000 -0.010) 0.085 5.048 ( -0.543 0.000 -0.071) 0.548 5.260 ( -0.418 0.000 -0.567) 0.704 5.275 ( 0.300 0.000 0.199) 0.360 5.633 ( 0.098 0.000 0.125) 0.159 5.648 ( 0.255 0.000 0.221) 0.338 5.664 ( -0.510 0.000 -0.286) 0.585 5.707 ( -0.142 0.000 0.015) 0.143 5.716 ( -0.262 0.000 -0.221) 0.342 5.757 ( -0.199 0.000 -0.169) 0.261 6.193 ( -0.035 0.000 -0.002) 0.035 6.208 ( -0.025 0.000 0.013) 0.028 6.397 ( -0.047 0.000 -0.033) 0.057 6.397 ( -0.006 0.000 0.029) 0.029 6.702 ( 0.036 0.000 -0.077) 0.085 6.716 ( 0.063 0.000 -0.145) 0.158 6.848 ( 0.042 0.000 -0.039) 0.058 6.857 ( 0.105 0.000 -0.044) 0.114 8.842 ( -0.275 0.000 -0.149) 0.313 8.890 ( 0.067 0.000 0.162) 0.176 9.016 ( -0.080 0.000 0.031) 0.086 9.025 ( -0.187 0.000 -0.010) 0.188 9.943 ( -0.383 0.000 -0.169) 0.419 9.949 ( 0.008 0.000 0.026) 0.028 10.314 ( -0.116 0.000 -0.114) 0.162 10.314 ( 0.007 0.000 0.073) 0.074 10.335 ( -0.028 0.000 -0.038) 0.047 10.339 ( -0.091 0.000 -0.029) 0.095 10.580 ( -0.121 0.000 -0.107) 0.162 10.581 ( -0.021 0.000 -0.002) 0.021 12.911 ( 0.081 0.000 -0.054) 0.097 12.918 ( 0.265 0.000 0.048) 0.270 13.200 ( 0.072 0.000 0.289) 0.298 13.243 ( -0.346 0.000 0.538) 0.639 13.504 ( -0.404 0.000 2.630) 2.661 13.766 ( 2.056 0.000 2.544) 3.270 14.170 ( -0.830 0.000 3.901) 3.989 14.288 ( -5.083 0.000 -2.601) 5.709 14.624 ( 0.095 0.000 0.107) 0.143 14.730 ( -0.080 0.000 -0.089) 0.120 15.135 ( -0.060 0.000 0.068) 0.091 15.186 ( -0.491 0.000 -0.317) 0.585 ======================= Grid point 5 (4/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 11.402 0.000) 11.402 0.340 ( 0.000 16.134 0.000) 16.134 0.465 ( 0.000 20.388 0.000) 20.388 0.578 ( 0.000 3.018 0.000) 3.018 0.616 ( 0.000 0.883 0.000) 0.883 0.617 ( 0.000 -3.040 0.000) 3.040 0.658 ( 0.000 -1.806 0.000) 1.806 0.714 ( 0.000 3.272 0.000) 3.272 0.829 ( 0.000 -1.031 0.000) 1.031 0.861 ( 0.000 5.645 0.000) 5.645 0.866 ( 0.000 1.029 0.000) 1.029 0.926 ( 0.000 -2.605 0.000) 2.605 0.960 ( 0.000 0.672 0.000) 0.672 0.990 ( 0.000 -1.427 0.000) 1.427 0.991 ( 0.000 0.519 0.000) 0.519 1.013 ( 0.000 1.596 0.000) 1.596 1.047 ( 0.000 1.713 0.000) 1.713 1.063 ( 0.000 0.593 0.000) 0.593 1.110 ( 0.000 2.222 0.000) 2.222 1.126 ( 0.000 1.057 0.000) 1.057 1.166 ( 0.000 -2.961 0.000) 2.961 1.188 ( 0.000 2.915 0.000) 2.915 1.207 ( 0.000 -1.801 0.000) 1.801 1.218 ( 0.000 -0.990 0.000) 0.990 1.257 ( 0.000 0.773 0.000) 0.773 1.265 ( 0.000 1.199 0.000) 1.199 1.276 ( 0.000 -0.660 0.000) 0.660 1.296 ( 0.000 0.898 0.000) 0.898 1.316 ( 0.000 2.169 0.000) 2.169 1.321 ( 0.000 0.030 0.000) 0.030 1.340 ( 0.000 -4.082 0.000) 4.082 1.382 ( 0.000 2.251 0.000) 2.251 1.390 ( 0.000 -2.452 0.000) 2.452 1.408 ( 0.000 0.209 0.000) 0.209 1.429 ( 0.000 1.583 0.000) 1.583 1.452 ( 0.000 2.119 0.000) 2.119 1.462 ( 0.000 -1.115 0.000) 1.115 1.478 ( 0.000 -0.096 0.000) 0.096 1.495 ( 0.000 2.059 0.000) 2.059 1.505 ( 0.000 -0.987 0.000) 0.987 1.554 ( 0.000 3.043 0.000) 3.043 1.581 ( 0.000 -4.178 0.000) 4.178 1.595 ( 0.000 -2.002 0.000) 2.002 1.632 ( 0.000 -0.648 0.000) 0.648 1.644 ( 0.000 -0.284 0.000) 0.284 1.652 ( 0.000 2.536 0.000) 2.536 1.668 ( 0.000 -0.947 0.000) 0.947 1.699 ( 0.000 -1.249 0.000) 1.249 1.709 ( 0.000 -0.751 0.000) 0.751 1.737 ( 0.000 -4.941 0.000) 4.941 1.739 ( 0.000 -0.896 0.000) 0.896 1.770 ( 0.000 -0.827 0.000) 0.827 1.790 ( 0.000 0.380 0.000) 0.380 1.796 ( 0.000 1.740 0.000) 1.740 1.814 ( 0.000 -1.148 0.000) 1.148 1.838 ( 0.000 -0.254 0.000) 0.254 1.844 ( 0.000 1.755 0.000) 1.755 1.873 ( 0.000 0.282 0.000) 0.282 1.880 ( 0.000 -2.655 0.000) 2.655 1.899 ( 0.000 -0.625 0.000) 0.625 1.979 ( 0.000 -0.269 0.000) 0.269 1.992 ( 0.000 1.071 0.000) 1.071 1.993 ( 0.000 1.632 0.000) 1.632 2.041 ( 0.000 0.208 0.000) 0.208 2.052 ( 0.000 1.855 0.000) 1.855 2.077 ( 0.000 1.041 0.000) 1.041 2.098 ( 0.000 0.568 0.000) 0.568 2.140 ( 0.000 -0.354 0.000) 0.354 2.199 ( 0.000 2.113 0.000) 2.113 2.231 ( 0.000 1.057 0.000) 1.057 2.241 ( 0.000 0.639 0.000) 0.639 2.263 ( 0.000 0.670 0.000) 0.670 2.334 ( 0.000 1.998 0.000) 1.998 2.367 ( 0.000 2.739 0.000) 2.739 2.502 ( 0.000 0.200 0.000) 0.200 2.553 ( 0.000 1.870 0.000) 1.870 2.599 ( 0.000 1.361 0.000) 1.361 2.602 ( 0.000 -1.122 0.000) 1.122 2.802 ( 0.000 1.291 0.000) 1.291 2.888 ( 0.000 0.194 0.000) 0.194 2.894 ( 0.000 -1.712 0.000) 1.712 2.911 ( 0.000 0.058 0.000) 0.058 2.968 ( 0.000 -0.071 0.000) 0.071 3.019 ( 0.000 -0.367 0.000) 0.367 3.280 ( 0.000 0.882 0.000) 0.882 3.289 ( 0.000 3.861 0.000) 3.861 3.293 ( 0.000 0.751 0.000) 0.751 3.355 ( 0.000 3.384 0.000) 3.384 3.356 ( 0.000 -0.759 0.000) 0.759 3.404 ( 0.000 -1.367 0.000) 1.367 3.463 ( 0.000 -0.125 0.000) 0.125 3.492 ( 0.000 0.107 0.000) 0.107 3.539 ( 0.000 -0.595 0.000) 0.595 3.549 ( 0.000 1.643 0.000) 1.643 3.684 ( 0.000 -3.394 0.000) 3.394 3.783 ( 0.000 -0.783 0.000) 0.783 3.834 ( 0.000 -2.516 0.000) 2.516 3.903 ( 0.000 -3.159 0.000) 3.159 3.968 ( 0.000 1.499 0.000) 1.499 3.987 ( 0.000 1.043 0.000) 1.043 4.578 ( 0.000 0.837 0.000) 0.837 4.636 ( 0.000 0.681 0.000) 0.681 5.063 ( 0.000 0.539 0.000) 0.539 5.072 ( 0.000 -0.719 0.000) 0.719 5.226 ( 0.000 -5.026 0.000) 5.026 5.239 ( 0.000 -1.923 0.000) 1.923 5.637 ( 0.000 0.655 0.000) 0.655 5.653 ( 0.000 1.227 0.000) 1.227 5.666 ( 0.000 -1.392 0.000) 1.392 5.709 ( 0.000 -0.291 0.000) 0.291 5.753 ( 0.000 2.134 0.000) 2.134 5.763 ( 0.000 -0.649 0.000) 0.649 6.195 ( 0.000 0.061 0.000) 0.061 6.207 ( 0.000 -0.172 0.000) 0.172 6.398 ( 0.000 0.058 0.000) 0.058 6.401 ( 0.000 0.123 0.000) 0.123 6.698 ( 0.000 0.228 0.000) 0.228 6.703 ( 0.000 0.125 0.000) 0.125 6.847 ( 0.000 0.038 0.000) 0.038 6.849 ( 0.000 -0.013 0.000) 0.013 8.855 ( 0.000 -0.094 0.000) 0.094 8.893 ( 0.000 0.400 0.000) 0.400 9.040 ( 0.000 1.300 0.000) 1.300 9.048 ( 0.000 1.523 0.000) 1.523 9.950 ( 0.000 0.151 0.000) 0.151 9.961 ( 0.000 -0.015 0.000) 0.015 10.313 ( 0.000 0.040 0.000) 0.040 10.317 ( 0.000 -0.210 0.000) 0.210 10.334 ( 0.000 -0.190 0.000) 0.190 10.341 ( 0.000 -0.277 0.000) 0.277 10.576 ( 0.000 -0.524 0.000) 0.524 10.579 ( 0.000 -0.705 0.000) 0.705 12.959 ( 0.000 5.014 0.000) 5.014 13.047 ( 0.000 3.301 0.000) 3.301 13.245 ( 0.000 1.432 0.000) 1.432 13.297 ( 0.000 -0.460 0.000) 0.460 13.478 ( 0.000 1.276 0.000) 1.276 13.850 ( 0.000 -5.329 0.000) 5.329 14.101 ( 0.000 1.708 0.000) 1.708 14.444 ( 0.000 -9.379 0.000) 9.379 14.651 ( 0.000 -0.456 0.000) 0.456 14.705 ( 0.000 -2.676 0.000) 2.676 15.210 ( 0.000 5.361 0.000) 5.361 15.237 ( 0.000 2.299 0.000) 2.299 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 6.993 5.959 1.918) 9.386 0.385 ( 5.244 12.773 -0.002) 13.807 0.537 ( 2.692 9.370 5.145) 11.023 0.610 ( 3.496 4.589 5.084) 7.689 0.640 ( 2.224 -1.599 -1.657) 3.201 0.666 ( 3.280 2.221 -1.208) 4.141 0.693 ( 4.565 -0.797 -1.455) 4.857 0.721 ( 1.005 2.671 0.505) 2.898 0.806 ( -0.839 1.567 -2.786) 3.304 0.856 ( -1.437 1.597 0.059) 2.149 0.872 ( -0.067 3.372 -0.067) 3.373 0.923 ( 0.446 -1.534 2.106) 2.643 0.932 ( -1.702 1.613 -0.873) 2.503 0.978 ( -4.355 3.306 -0.434) 5.485 0.993 ( 1.044 0.673 1.981) 2.339 1.027 ( 1.914 0.107 0.122) 1.921 1.031 ( 0.767 1.496 2.108) 2.696 1.078 ( 0.240 -0.035 -0.062) 0.251 1.112 ( -0.034 1.589 -1.129) 1.949 1.140 ( 1.231 -0.156 -1.082) 1.647 1.171 ( 0.277 -0.503 0.735) 0.933 1.192 ( -0.276 -0.519 0.265) 0.645 1.201 ( -0.929 0.122 -1.258) 1.569 1.230 ( 2.519 0.737 0.799) 2.744 1.263 ( 0.156 -0.514 0.923) 1.068 1.280 ( 0.063 0.428 -1.282) 1.353 1.300 ( 3.045 0.151 -0.303) 3.063 1.307 ( 2.413 0.704 -2.284) 3.396 1.319 ( 1.284 1.165 0.058) 1.735 1.338 ( 0.861 -2.066 -0.281) 2.256 1.356 ( 1.936 -0.935 -0.219) 2.161 1.375 ( -1.043 -0.856 0.426) 1.415 1.390 ( -0.070 -0.277 -3.144) 3.157 1.407 ( 1.849 -0.114 0.102) 1.855 1.441 ( 0.546 1.688 0.865) 1.974 1.460 ( 1.011 -0.207 0.216) 1.055 1.470 ( 0.463 -0.440 -0.165) 0.660 1.498 ( 1.467 2.033 -1.393) 2.868 1.507 ( -0.887 -0.429 -1.358) 1.678 1.525 ( 2.952 1.717 0.714) 3.489 1.541 ( 0.142 -0.292 0.277) 0.427 1.564 ( -3.109 2.309 1.385) 4.113 1.570 ( -1.074 -3.136 -0.422) 3.342 1.610 ( -1.550 -1.544 0.816) 2.335 1.633 ( 0.945 -0.473 0.665) 1.248 1.660 ( -3.587 -0.298 0.199) 3.605 1.674 ( -0.488 -0.489 2.053) 2.166 1.695 ( -0.756 -1.091 0.606) 1.459 1.709 ( 2.668 0.005 -0.320) 2.687 1.720 ( -1.271 -2.971 2.497) 4.084 1.745 ( -1.208 -0.809 -0.686) 1.608 1.764 ( -1.435 -1.007 0.403) 1.799 1.781 ( -1.223 0.274 0.228) 1.274 1.797 ( 0.153 -0.840 0.989) 1.306 1.804 ( -0.281 -0.665 -1.369) 1.548 1.829 ( -1.080 -0.078 -2.677) 2.888 1.851 ( 0.195 -0.491 0.408) 0.668 1.855 ( -0.668 1.974 0.004) 2.084 1.879 ( -0.551 -1.171 0.446) 1.369 1.898 ( 0.209 0.265 0.842) 0.907 1.972 ( -0.597 1.035 -2.046) 2.369 1.989 ( -0.399 -0.718 0.777) 1.131 2.003 ( 1.043 1.115 -0.697) 1.678 2.019 ( -1.232 1.377 -1.401) 2.319 2.052 ( -0.193 1.138 0.333) 1.202 2.082 ( 0.128 0.394 0.902) 0.993 2.098 ( 0.145 0.062 -0.274) 0.316 2.136 ( -0.339 -0.027 -0.358) 0.493 2.185 ( -1.697 0.754 -0.763) 2.008 2.196 ( -3.166 0.992 -0.754) 3.402 2.220 ( -1.649 0.932 1.087) 2.183 2.264 ( 0.111 0.294 -0.349) 0.470 2.318 ( -1.419 1.703 1.137) 2.491 2.380 ( 0.543 3.527 -0.129) 3.571 2.451 ( -2.890 0.001 0.310) 2.907 2.545 ( -1.684 3.266 0.160) 3.678 2.653 ( 4.038 -0.520 -0.749) 4.140 2.654 ( 4.498 -0.905 -0.802) 4.658 2.799 ( -0.569 0.827 0.691) 1.218 2.867 ( -1.600 1.036 -0.960) 2.135 2.901 ( 0.880 -0.912 -0.132) 1.274 2.920 ( 0.926 0.554 0.178) 1.093 2.975 ( 0.256 -0.437 0.960) 1.085 3.022 ( -0.167 0.562 2.077) 2.158 3.268 ( -1.071 2.530 -0.413) 2.778 3.275 ( -1.100 0.507 -0.304) 1.249 3.294 ( -0.211 0.970 -0.692) 1.210 3.325 ( -1.057 0.699 1.247) 1.778 3.374 ( -1.156 2.212 -1.280) 2.805 3.395 ( 1.658 1.735 0.192) 2.408 3.446 ( -0.992 2.433 1.177) 2.880 3.478 ( -0.785 1.541 -1.126) 2.064 3.566 ( 1.535 -1.470 1.028) 2.361 3.596 ( 5.142 -1.884 5.073) 7.465 3.660 ( -2.617 -1.600 -3.599) 4.729 3.796 ( 1.944 -6.133 -0.370) 6.444 3.902 ( 1.914 -3.698 -0.891) 4.258 3.943 ( 0.559 0.489 -3.164) 3.250 3.993 ( 0.627 0.791 0.160) 1.022 4.051 ( 10.345 -10.534 -1.338) 14.825 4.582 ( 0.277 0.803 0.590) 1.034 4.632 ( -0.326 1.130 -0.084) 1.179 5.041 ( -1.746 2.195 -1.355) 3.114 5.060 ( -0.821 -0.295 -0.022) 0.873 5.221 ( -0.374 -4.706 -0.572) 4.755 5.238 ( 0.172 -2.322 -0.380) 2.359 5.636 ( -0.312 0.090 -0.381) 0.501 5.648 ( 0.335 0.555 0.477) 0.805 5.664 ( -0.378 -0.709 -0.486) 0.939 5.712 ( -0.161 -0.067 1.056) 1.070 5.745 ( -0.807 1.771 -0.531) 2.018 5.772 ( 0.438 0.294 1.004) 1.134 6.195 ( -0.047 0.065 -0.038) 0.089 6.207 ( 0.006 -0.135 0.065) 0.150 6.398 ( 0.028 0.104 0.058) 0.122 6.401 ( -0.028 0.170 -0.022) 0.173 6.701 ( 0.056 -0.005 -0.080) 0.098 6.706 ( 0.367 -0.238 0.001) 0.438 6.847 ( 0.046 0.017 -0.053) 0.072 6.852 ( 0.204 -0.120 0.011) 0.237 8.851 ( -0.385 0.078 -0.138) 0.416 8.893 ( -0.065 0.278 0.142) 0.319 9.036 ( -0.306 1.480 0.039) 1.511 9.047 ( -0.204 1.479 0.174) 1.503 9.947 ( -0.209 0.041 0.188) 0.284 9.955 ( -0.563 0.063 -0.154) 0.587 10.311 ( -0.161 -0.113 0.124) 0.233 10.316 ( -0.153 -0.147 -0.090) 0.231 10.334 ( -0.045 -0.178 0.016) 0.185 10.339 ( -0.123 -0.221 -0.045) 0.257 10.575 ( -0.061 -0.534 0.049) 0.540 10.576 ( -0.170 -0.640 -0.121) 0.674 12.962 ( 0.240 4.881 0.309) 4.897 13.017 ( -2.021 5.561 -1.381) 6.076 13.242 ( -0.052 2.178 0.163) 2.184 13.288 ( -1.078 1.721 1.132) 2.325 13.488 ( 0.228 0.123 3.149) 3.159 13.753 ( -4.466 -0.579 -2.884) 5.348 14.146 ( 0.989 -0.813 7.450) 7.559 14.366 ( -6.172 -5.258 -1.057) 8.177 14.634 ( -0.988 0.078 -0.498) 1.109 14.705 ( -0.165 -2.519 0.405) 2.557 15.199 ( -0.828 4.959 0.031) 5.028 15.234 ( -0.615 2.678 0.228) 2.758 ======================= Grid point 7 (6/32) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 5.065 1.331 3.286) 6.183 0.489 ( 5.270 7.287 -0.644) 9.016 0.584 ( 0.829 1.966 1.715) 2.738 0.629 ( -1.432 2.551 -0.511) 2.970 0.663 ( 0.984 -1.245 1.256) 2.024 0.707 ( 0.154 4.081 -1.548) 4.367 0.734 ( -0.048 2.433 -0.130) 2.437 0.741 ( 1.286 -1.150 0.323) 1.755 0.797 ( -1.379 4.210 -1.238) 4.599 0.836 ( -1.991 1.445 1.261) 2.765 0.854 ( -0.049 2.414 1.157) 2.677 0.914 ( 0.831 4.429 -3.257) 5.561 0.940 ( -0.202 -0.769 0.685) 1.050 0.995 ( 5.605 4.902 3.132) 8.078 1.028 ( 2.480 5.283 1.327) 5.985 1.039 ( -1.664 -1.400 1.302) 2.535 1.050 ( 1.952 -1.902 0.054) 2.726 1.084 ( 0.840 0.412 -1.105) 1.448 1.110 ( 0.529 1.586 -1.053) 1.976 1.120 ( -2.419 -1.173 -1.170) 2.932 1.144 ( -3.145 1.427 1.037) 3.606 1.200 ( 0.819 3.111 1.135) 3.412 1.225 ( 1.689 -0.371 -0.352) 1.765 1.258 ( -0.233 -1.317 -1.077) 1.717 1.262 ( -1.625 -1.257 -0.889) 2.239 1.286 ( 2.259 5.021 -3.103) 6.320 1.326 ( 0.148 -2.575 0.412) 2.612 1.341 ( 1.161 -0.331 0.810) 1.454 1.343 ( -0.766 0.091 0.075) 0.775 1.369 ( 2.955 -2.207 -0.062) 3.689 1.374 ( 2.333 0.581 -0.927) 2.577 1.391 ( 1.138 0.210 -0.260) 1.186 1.407 ( 2.420 0.228 -1.015) 2.634 1.436 ( 1.356 1.444 -0.653) 2.085 1.446 ( -1.199 1.621 2.730) 3.394 1.458 ( -1.544 -1.523 0.516) 2.229 1.470 ( -0.190 -1.454 -0.516) 1.554 1.493 ( 0.445 -0.462 -0.629) 0.899 1.509 ( 0.893 1.790 -0.462) 2.053 1.533 ( 0.581 1.213 0.033) 1.346 1.546 ( -0.431 -1.665 0.393) 1.764 1.568 ( 0.666 -1.868 -1.257) 2.348 1.572 ( -3.637 -0.938 0.638) 3.810 1.597 ( 1.722 0.640 -1.082) 2.132 1.614 ( -0.280 0.092 1.598) 1.625 1.631 ( 0.555 -2.299 0.078) 2.367 1.656 ( -1.887 1.864 1.601) 3.098 1.680 ( -0.640 -1.260 0.200) 1.427 1.702 ( -0.845 0.223 0.334) 0.936 1.719 ( -0.921 -2.075 1.242) 2.588 1.729 ( -1.396 -1.314 -0.439) 1.967 1.750 ( 0.681 -0.606 -0.125) 0.920 1.765 ( -0.411 -0.461 1.367) 1.500 1.791 ( -1.699 -1.233 1.266) 2.452 1.793 ( -0.746 -0.395 -0.081) 0.849 1.801 ( -0.155 0.945 -2.939) 3.091 1.828 ( -1.058 0.583 -0.158) 1.218 1.858 ( 0.235 0.107 -0.679) 0.726 1.867 ( -0.625 0.160 -0.032) 0.646 1.914 ( -0.266 2.527 1.556) 2.980 1.947 ( -0.111 0.228 -1.576) 1.596 1.992 ( 1.259 -0.529 -0.991) 1.687 2.009 ( -0.080 0.271 -0.305) 0.416 2.022 ( 0.676 -0.580 -0.304) 0.941 2.049 ( -0.279 1.585 0.574) 1.709 2.082 ( -0.328 -0.495 0.675) 0.899 2.105 ( 0.790 -0.832 -0.340) 1.197 2.127 ( -0.308 1.356 -1.356) 1.943 2.136 ( -2.444 -0.779 0.142) 2.569 2.144 ( -2.138 0.510 0.803) 2.340 2.206 ( -0.361 1.662 0.133) 1.706 2.265 ( 0.067 0.227 -0.115) 0.263 2.308 ( 0.040 1.200 0.821) 1.455 2.352 ( -2.224 0.519 -0.531) 2.344 2.451 ( 1.545 3.552 0.390) 3.893 2.509 ( -1.951 3.843 -0.009) 4.310 2.708 ( 1.933 0.007 -0.402) 1.974 2.717 ( 2.289 -0.086 -0.589) 2.365 2.788 ( -0.690 -0.120 0.527) 0.877 2.843 ( -0.829 0.769 0.039) 1.132 2.913 ( 0.339 -1.148 -0.050) 1.198 2.934 ( 0.448 0.280 0.042) 0.530 2.981 ( 0.139 -0.189 0.295) 0.377 3.023 ( -0.148 1.837 0.810) 2.013 3.239 ( -1.059 2.148 -0.290) 2.412 3.272 ( 0.336 -0.037 0.036) 0.340 3.284 ( -0.530 0.799 -0.327) 1.013 3.320 ( -0.038 -0.244 0.446) 0.510 3.359 ( -0.116 2.640 -0.472) 2.684 3.428 ( 1.469 3.540 0.406) 3.855 3.444 ( 0.056 2.831 0.967) 2.992 3.454 ( -1.265 2.734 -1.082) 3.201 3.586 ( 0.346 -1.161 -0.109) 1.217 3.612 ( -1.181 -0.876 -1.352) 1.997 3.709 ( 3.880 -6.738 6.072) 9.865 3.806 ( -0.298 -5.317 -2.665) 5.954 3.928 ( 0.541 -3.588 1.429) 3.900 3.933 ( 0.332 -0.413 -3.914) 3.950 4.005 ( 0.425 0.433 0.046) 0.608 4.171 ( 3.265 -11.231 -1.143) 11.752 4.588 ( 0.153 0.813 0.345) 0.897 4.627 ( -0.125 1.452 -0.001) 1.458 5.016 ( -0.639 2.433 -0.429) 2.552 5.047 ( -0.405 -0.023 -0.089) 0.415 5.213 ( -0.233 -4.172 -0.385) 4.197 5.242 ( 0.202 -2.866 -0.053) 2.874 5.630 ( -0.094 -0.619 -0.092) 0.633 5.651 ( -0.389 -1.033 -0.225) 1.127 5.665 ( 0.624 1.662 0.608) 1.876 5.710 ( -0.239 0.157 0.213) 0.356 5.726 ( -0.710 0.863 -0.593) 1.265 5.779 ( 0.125 1.532 0.418) 1.593 6.194 ( -0.015 0.085 -0.016) 0.088 6.207 ( -0.013 -0.071 0.032) 0.078 6.399 ( 0.063 0.194 -0.013) 0.204 6.400 ( -0.063 0.224 0.027) 0.234 6.702 ( 0.012 -0.030 -0.064) 0.072 6.710 ( 0.107 -0.438 -0.012) 0.451 6.848 ( 0.033 -0.005 -0.034) 0.047 6.855 ( 0.100 -0.186 0.009) 0.211 8.844 ( -0.222 0.269 -0.091) 0.360 8.892 ( -0.037 0.083 0.083) 0.123 9.032 ( -0.111 1.477 0.039) 1.482 9.043 ( -0.179 1.548 0.019) 1.558 9.945 ( -0.342 0.182 -0.103) 0.401 9.945 ( -0.073 -0.185 0.081) 0.215 10.310 ( 0.016 -0.250 0.051) 0.255 10.312 ( -0.195 -0.197 -0.037) 0.280 10.334 ( 0.004 -0.131 0.003) 0.131 10.337 ( -0.074 -0.156 -0.031) 0.176 10.573 ( -0.095 -0.572 -0.079) 0.585 10.575 ( -0.027 -0.531 0.024) 0.533 12.967 ( 0.184 4.633 0.213) 4.642 12.989 ( -0.698 6.140 -0.423) 6.194 13.247 ( 0.356 3.134 0.675) 3.225 13.271 ( -0.822 2.211 -0.070) 2.360 13.498 ( -0.009 -0.225 1.564) 1.580 13.715 ( -0.248 -4.329 -0.254) 4.343 14.168 ( -0.033 -0.060 2.666) 2.666 14.270 ( -3.186 -1.490 -1.194) 3.714 14.621 ( -0.325 -0.310 -0.146) 0.472 14.703 ( -0.099 -2.380 0.103) 2.385 15.188 ( -0.330 4.452 -0.036) 4.464 15.222 ( -0.456 3.061 0.017) 3.095 ======================= Grid point 10 (7/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.000 9.962 0.000) 9.962 0.567 ( 0.000 -0.594 0.000) 0.594 0.596 ( 0.000 8.936 0.000) 8.936 0.609 ( 0.000 -0.471 0.000) 0.471 0.637 ( 0.000 2.554 0.000) 2.554 0.678 ( 0.000 3.054 0.000) 3.054 0.717 ( 0.000 2.225 0.000) 2.225 0.789 ( 0.000 -3.866 0.000) 3.866 0.805 ( 0.000 5.756 0.000) 5.756 0.889 ( 0.000 3.578 0.000) 3.578 0.904 ( 0.000 -0.429 0.000) 0.429 0.935 ( 0.000 0.893 0.000) 0.893 0.965 ( 0.000 -0.002 0.000) 0.002 1.001 ( 0.000 -0.015 0.000) 0.015 1.023 ( 0.000 2.239 0.000) 2.239 1.027 ( 0.000 1.627 0.000) 1.627 1.076 ( 0.000 -1.022 0.000) 1.022 1.092 ( 0.000 -1.003 0.000) 1.003 1.111 ( 0.000 2.225 0.000) 2.225 1.133 ( 0.000 1.321 0.000) 1.321 1.154 ( 0.000 1.648 0.000) 1.648 1.185 ( 0.000 1.335 0.000) 1.335 1.220 ( 0.000 1.044 0.000) 1.044 1.236 ( 0.000 -1.020 0.000) 1.020 1.238 ( 0.000 -0.078 0.000) 0.078 1.249 ( 0.000 -1.584 0.000) 1.584 1.250 ( 0.000 -1.692 0.000) 1.692 1.299 ( 0.000 1.976 0.000) 1.976 1.303 ( 0.000 -0.615 0.000) 0.615 1.321 ( 0.000 1.356 0.000) 1.356 1.354 ( 0.000 0.390 0.000) 0.390 1.398 ( 0.000 0.863 0.000) 0.863 1.412 ( 0.000 0.582 0.000) 0.582 1.426 ( 0.000 -1.377 0.000) 1.377 1.437 ( 0.000 -2.375 0.000) 2.375 1.447 ( 0.000 -3.793 0.000) 3.793 1.460 ( 0.000 -0.717 0.000) 0.717 1.475 ( 0.000 3.305 0.000) 3.305 1.505 ( 0.000 -0.357 0.000) 0.357 1.523 ( 0.000 5.686 0.000) 5.686 1.559 ( 0.000 -0.505 0.000) 0.505 1.566 ( 0.000 1.733 0.000) 1.733 1.598 ( 0.000 0.550 0.000) 0.550 1.599 ( 0.000 -3.789 0.000) 3.789 1.619 ( 0.000 -3.254 0.000) 3.254 1.624 ( 0.000 -1.841 0.000) 1.841 1.665 ( 0.000 1.604 0.000) 1.604 1.693 ( 0.000 -0.455 0.000) 0.455 1.693 ( 0.000 -1.881 0.000) 1.881 1.719 ( 0.000 0.603 0.000) 0.603 1.724 ( 0.000 2.661 0.000) 2.661 1.761 ( 0.000 -0.562 0.000) 0.562 1.778 ( 0.000 -1.317 0.000) 1.317 1.783 ( 0.000 -1.098 0.000) 1.098 1.798 ( 0.000 -0.395 0.000) 0.395 1.806 ( 0.000 -0.388 0.000) 0.388 1.862 ( 0.000 -1.106 0.000) 1.106 1.866 ( 0.000 -0.985 0.000) 0.985 1.895 ( 0.000 1.416 0.000) 1.416 1.906 ( 0.000 1.094 0.000) 1.094 1.961 ( 0.000 -0.861 0.000) 0.861 1.996 ( 0.000 -1.490 0.000) 1.490 2.024 ( 0.000 0.832 0.000) 0.832 2.044 ( 0.000 0.554 0.000) 0.554 2.062 ( 0.000 -0.657 0.000) 0.657 2.089 ( 0.000 -0.288 0.000) 0.288 2.138 ( 0.000 0.175 0.000) 0.175 2.139 ( 0.000 3.807 0.000) 3.807 2.188 ( 0.000 -2.652 0.000) 2.652 2.245 ( 0.000 -0.101 0.000) 0.101 2.262 ( 0.000 1.380 0.000) 1.380 2.282 ( 0.000 0.953 0.000) 0.953 2.403 ( 0.000 4.666 0.000) 4.666 2.435 ( 0.000 3.769 0.000) 3.769 2.513 ( 0.000 0.351 0.000) 0.351 2.553 ( 0.000 -2.297 0.000) 2.297 2.616 ( 0.000 2.491 0.000) 2.491 2.631 ( 0.000 1.749 0.000) 1.749 2.823 ( 0.000 0.562 0.000) 0.562 2.848 ( 0.000 -1.983 0.000) 1.983 2.895 ( 0.000 0.621 0.000) 0.621 2.920 ( 0.000 0.169 0.000) 0.169 2.972 ( 0.000 0.538 0.000) 0.538 3.007 ( 0.000 -0.872 0.000) 0.872 3.301 ( 0.000 1.074 0.000) 1.074 3.311 ( 0.000 0.687 0.000) 0.687 3.348 ( 0.000 0.306 0.000) 0.306 3.353 ( 0.000 1.697 0.000) 1.697 3.387 ( 0.000 -0.188 0.000) 0.188 3.393 ( 0.000 0.934 0.000) 0.934 3.490 ( 0.000 0.742 0.000) 0.742 3.516 ( 0.000 3.783 0.000) 3.783 3.533 ( 0.000 -0.493 0.000) 0.493 3.588 ( 0.000 2.958 0.000) 2.958 3.619 ( 0.000 -3.013 0.000) 3.013 3.753 ( 0.000 -1.989 0.000) 1.989 3.780 ( 0.000 -2.518 0.000) 2.518 3.817 ( 0.000 -5.252 0.000) 5.252 3.995 ( 0.000 1.117 0.000) 1.117 4.005 ( 0.000 0.606 0.000) 0.606 4.606 ( 0.000 1.817 0.000) 1.817 4.648 ( 0.000 0.230 0.000) 0.230 5.060 ( 0.000 -0.368 0.000) 0.368 5.076 ( 0.000 0.302 0.000) 0.302 5.137 ( 0.000 -2.750 0.000) 2.750 5.190 ( 0.000 -2.798 0.000) 2.798 5.646 ( 0.000 0.339 0.000) 0.339 5.647 ( 0.000 -0.337 0.000) 0.337 5.678 ( 0.000 1.135 0.000) 1.135 5.704 ( 0.000 -0.308 0.000) 0.308 5.754 ( 0.000 -0.081 0.000) 0.081 5.778 ( 0.000 0.072 0.000) 0.072 6.197 ( 0.000 0.099 0.000) 0.099 6.203 ( 0.000 -0.212 0.000) 0.212 6.399 ( 0.000 0.118 0.000) 0.118 6.403 ( 0.000 0.012 0.000) 0.012 6.703 ( 0.000 0.245 0.000) 0.245 6.705 ( 0.000 0.122 0.000) 0.122 6.848 ( 0.000 0.044 0.000) 0.044 6.849 ( 0.000 -0.028 0.000) 0.028 8.859 ( 0.000 0.562 0.000) 0.562 8.892 ( 0.000 -0.532 0.000) 0.532 9.068 ( 0.000 1.355 0.000) 1.355 9.076 ( 0.000 1.127 0.000) 1.127 9.954 ( 0.000 0.250 0.000) 0.250 9.960 ( 0.000 -0.052 0.000) 0.052 10.314 ( 0.000 -0.119 0.000) 0.119 10.314 ( 0.000 -0.003 0.000) 0.003 10.330 ( 0.000 -0.183 0.000) 0.183 10.334 ( 0.000 -0.335 0.000) 0.335 10.564 ( 0.000 -0.615 0.000) 0.615 10.565 ( 0.000 -0.554 0.000) 0.554 13.062 ( 0.000 4.763 0.000) 4.763 13.111 ( 0.000 2.470 0.000) 2.470 13.266 ( 0.000 0.651 0.000) 0.651 13.286 ( 0.000 -0.642 0.000) 0.642 13.517 ( 0.000 2.790 0.000) 2.790 13.716 ( 0.000 -7.395 0.000) 7.395 14.155 ( 0.000 3.583 0.000) 3.583 14.304 ( 0.000 -4.983 0.000) 4.983 14.628 ( 0.000 -1.291 0.000) 1.291 14.649 ( 0.000 -2.653 0.000) 2.653 15.287 ( 0.000 2.415 0.000) 2.415 15.294 ( 0.000 2.809 0.000) 2.809 ======================= Grid point 11 (8/32) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 0.540 5.908 0.891) 5.999 0.581 ( 0.601 0.763 -0.054) 0.973 0.606 ( 0.897 1.889 -1.916) 2.836 0.620 ( 1.412 4.423 0.707) 4.697 0.665 ( 0.902 0.856 0.299) 1.279 0.711 ( 2.459 2.095 -2.056) 3.830 0.753 ( 3.524 3.821 2.799) 5.904 0.780 ( 1.113 1.417 -0.739) 1.947 0.836 ( 0.594 -0.097 -0.970) 1.142 0.896 ( 0.223 2.080 1.542) 2.599 0.912 ( 1.145 1.017 0.050) 1.533 0.952 ( -0.018 3.816 1.906) 4.266 0.965 ( 2.590 1.561 -0.142) 3.027 1.017 ( -0.311 1.974 1.378) 2.427 1.032 ( -0.145 2.323 -0.256) 2.342 1.045 ( 1.719 0.116 1.080) 2.034 1.064 ( 0.821 0.217 2.288) 2.441 1.107 ( 1.326 1.012 -3.194) 3.603 1.113 ( 0.535 1.127 -1.721) 2.126 1.140 ( 0.464 2.271 0.367) 2.346 1.153 ( 1.268 -1.791 0.975) 2.401 1.190 ( 0.097 0.567 -0.126) 0.589 1.219 ( -1.479 2.106 0.113) 2.576 1.224 ( 0.631 0.554 -0.109) 0.847 1.249 ( -0.005 -1.387 -0.910) 1.659 1.271 ( 1.486 -1.736 -0.350) 2.311 1.276 ( 1.800 0.062 0.392) 1.843 1.287 ( 1.691 -1.735 0.348) 2.447 1.316 ( 2.035 0.357 0.028) 2.066 1.342 ( 0.989 -0.347 -1.036) 1.474 1.356 ( 1.353 1.646 -1.125) 2.410 1.394 ( -0.470 -0.073 -0.419) 0.634 1.405 ( 0.499 1.833 -1.423) 2.374 1.425 ( -0.810 -2.762 1.868) 3.432 1.446 ( 0.592 -3.301 -3.414) 4.786 1.454 ( 0.362 -1.645 0.600) 1.788 1.469 ( 0.950 0.129 2.788) 2.948 1.480 ( 0.476 3.227 -0.192) 3.268 1.502 ( -1.165 1.608 0.069) 1.987 1.535 ( 1.775 -0.730 0.224) 1.932 1.550 ( -0.560 1.059 -1.403) 1.845 1.571 ( -0.604 0.239 1.506) 1.641 1.584 ( -1.364 -1.932 -0.524) 2.422 1.595 ( -1.381 0.252 4.034) 4.272 1.611 ( 0.005 -1.051 -1.671) 1.974 1.633 ( -0.266 -0.833 -0.544) 1.030 1.647 ( -0.484 0.679 -0.352) 0.905 1.685 ( 1.035 -0.081 1.247) 1.622 1.707 ( -0.792 -1.403 1.850) 2.453 1.721 ( 0.232 -0.002 -1.110) 1.134 1.737 ( 0.626 1.560 1.198) 2.064 1.754 ( -0.429 -0.182 1.956) 2.011 1.765 ( -1.464 -0.606 -1.618) 2.264 1.771 ( -0.467 0.434 -2.193) 2.284 1.802 ( 0.382 0.109 1.292) 1.352 1.832 ( 1.114 -0.982 0.880) 1.726 1.838 ( -1.960 -0.002 -0.871) 2.144 1.851 ( -0.463 -1.366 -0.646) 1.580 1.900 ( -0.374 0.507 -0.070) 0.634 1.906 ( -0.089 1.073 1.185) 1.602 1.936 ( -1.577 -2.493 -1.012) 3.118 1.994 ( -0.972 -0.156 -0.209) 1.006 2.027 ( -0.184 0.519 1.375) 1.481 2.030 ( -0.937 0.081 -0.449) 1.042 2.059 ( -0.144 -0.468 -0.689) 0.845 2.089 ( -0.071 -0.991 -0.151) 1.005 2.119 ( -1.566 2.896 -1.620) 3.669 2.133 ( -0.559 -0.024 0.368) 0.669 2.164 ( -2.105 -1.877 0.806) 2.933 2.214 ( -2.973 0.052 -0.464) 3.009 2.251 ( -0.826 1.661 -1.477) 2.371 2.278 ( -0.167 0.832 -0.039) 0.850 2.367 ( -2.019 3.228 0.330) 3.822 2.442 ( -3.635 1.382 -0.119) 3.891 2.484 ( 1.997 3.499 0.272) 4.038 2.594 ( -0.219 0.259 0.139) 0.367 2.638 ( 4.402 0.882 -0.215) 4.495 2.665 ( 3.098 0.759 -0.395) 3.214 2.814 ( -1.118 0.671 0.965) 1.622 2.848 ( -0.569 -1.619 0.699) 1.853 2.896 ( 0.264 0.289 -0.247) 0.463 2.922 ( 0.105 -0.433 0.019) 0.446 2.980 ( 0.749 0.674 -0.164) 1.021 3.015 ( 0.802 -0.930 -0.042) 1.229 3.285 ( -1.013 0.842 -0.615) 1.453 3.298 ( -1.074 0.340 -0.287) 1.162 3.332 ( -1.641 1.337 0.188) 2.126 3.355 ( -0.037 2.122 1.228) 2.452 3.386 ( 0.713 0.789 -0.901) 1.394 3.426 ( 2.710 -0.450 -0.687) 2.832 3.499 ( 0.495 1.562 -0.461) 1.702 3.513 ( -0.238 3.073 1.314) 3.350 3.534 ( 0.153 0.185 0.618) 0.663 3.605 ( -0.853 -1.096 1.532) 2.068 3.618 ( 2.124 0.656 -1.722) 2.812 3.729 ( -0.362 -0.793 -0.740) 1.144 3.811 ( 0.324 -5.066 -1.886) 5.416 3.863 ( 4.848 -6.878 1.635) 8.572 3.993 ( 0.081 1.003 -0.558) 1.150 4.008 ( 0.350 0.454 -0.207) 0.609 4.608 ( 0.165 1.700 0.461) 1.770 4.647 ( -0.113 0.270 0.182) 0.344 5.053 ( -0.465 -0.005 -0.499) 0.682 5.070 ( -0.503 0.442 -1.009) 1.210 5.137 ( 0.030 -2.541 0.292) 2.558 5.186 ( -0.346 -2.776 -0.021) 2.797 5.632 ( -1.012 -0.241 -0.868) 1.355 5.641 ( -0.460 -0.486 -0.195) 0.697 5.679 ( 0.379 1.438 1.035) 1.812 5.712 ( -0.065 0.009 1.730) 1.731 5.767 ( -0.588 0.245 -1.066) 1.242 5.772 ( 1.147 -0.223 0.286) 1.203 6.197 ( -0.018 0.125 -0.049) 0.135 6.204 ( 0.048 -0.220 0.044) 0.229 6.401 ( 0.126 0.158 0.039) 0.206 6.404 ( 0.074 0.070 -0.041) 0.110 6.702 ( -0.078 0.112 0.005) 0.136 6.705 ( -0.051 0.024 0.001) 0.057 6.848 ( 0.024 0.050 -0.026) 0.061 6.850 ( 0.098 -0.072 0.026) 0.124 8.857 ( -0.181 0.639 -0.053) 0.666 8.891 ( -0.144 -0.534 0.009) 0.554 9.066 ( -0.216 1.413 0.060) 1.431 9.075 ( -0.159 1.111 0.061) 1.124 9.950 ( -0.340 0.244 0.099) 0.430 9.956 ( -0.426 0.017 -0.050) 0.429 10.310 ( -0.273 -0.046 0.019) 0.277 10.313 ( -0.218 -0.158 -0.005) 0.269 10.330 ( 0.019 -0.131 0.012) 0.133 10.334 ( -0.019 -0.270 -0.018) 0.271 10.563 ( -0.088 -0.562 -0.056) 0.572 10.564 ( -0.046 -0.551 0.030) 0.553 13.063 ( 0.035 4.676 0.266) 4.684 13.103 ( -0.613 3.011 -0.222) 3.080 13.271 ( 0.343 0.820 1.125) 1.434 13.293 ( 0.257 -0.608 1.471) 1.612 13.514 ( -0.137 2.402 -0.573) 2.474 13.679 ( -2.811 -5.515 -2.792) 6.790 14.166 ( 0.631 2.434 1.631) 2.997 14.278 ( -2.218 -3.439 -0.817) 4.173 14.622 ( -0.522 -0.829 -0.084) 0.983 14.651 ( 0.042 -2.567 0.793) 2.687 15.280 ( -0.662 2.922 -0.020) 2.996 15.288 ( -0.506 2.487 0.083) 2.539 ======================= Grid point 12 (9/32) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 2.782 2.484 1.305) 3.951 0.581 ( -0.360 -0.124 0.028) 0.382 0.627 ( 1.596 -1.997 0.365) 2.582 0.646 ( 0.601 4.196 -0.695) 4.295 0.661 ( -0.911 -0.469 -0.968) 1.410 0.720 ( 0.026 3.639 -1.111) 3.805 0.794 ( 0.819 3.126 -1.635) 3.622 0.810 ( -0.284 -0.132 1.811) 1.838 0.853 ( 2.575 3.879 0.464) 4.679 0.889 ( -1.123 2.176 3.844) 4.558 0.929 ( 0.471 1.717 -3.290) 3.741 0.962 ( 1.089 5.593 0.906) 5.769 0.991 ( -0.799 0.828 0.248) 1.177 1.009 ( 0.488 1.757 -0.199) 1.835 1.043 ( -1.873 1.982 -0.717) 2.819 1.054 ( 0.320 0.168 0.735) 0.819 1.100 ( 1.113 1.994 0.078) 2.285 1.113 ( 1.799 2.401 1.833) 3.516 1.138 ( 1.646 3.281 -0.077) 3.671 1.170 ( 0.992 0.890 -1.019) 1.677 1.178 ( 0.534 -1.030 1.029) 1.551 1.199 ( 1.348 -0.979 -0.518) 1.745 1.208 ( 1.075 1.375 1.274) 2.161 1.234 ( -0.644 0.739 -1.625) 1.898 1.245 ( 1.186 0.377 -0.960) 1.572 1.287 ( 0.856 -2.357 0.957) 2.684 1.317 ( 1.048 -1.297 -0.147) 1.674 1.322 ( 0.924 -1.813 -0.444) 2.083 1.347 ( 1.221 0.060 -0.112) 1.227 1.367 ( 1.034 1.170 -0.370) 1.605 1.382 ( -0.063 -0.745 0.961) 1.218 1.401 ( 1.814 -0.821 -0.693) 2.108 1.413 ( 1.985 -0.167 -1.596) 2.552 1.420 ( -0.523 0.686 0.247) 0.897 1.438 ( -0.538 -2.971 -2.031) 3.639 1.456 ( 0.141 -0.780 0.761) 1.098 1.475 ( -1.609 0.203 1.828) 2.444 1.477 ( -0.191 -0.560 0.449) 0.743 1.497 ( 0.877 1.199 -1.354) 2.010 1.533 ( -0.263 0.099 0.630) 0.690 1.546 ( -0.801 -1.966 -0.522) 2.186 1.561 ( 0.021 -0.348 0.806) 0.878 1.571 ( -1.164 1.993 0.404) 2.343 1.591 ( 0.750 0.113 -0.869) 1.154 1.614 ( -0.042 0.401 1.858) 1.901 1.619 ( 0.148 -0.215 0.543) 0.602 1.660 ( -0.762 -2.161 -0.745) 2.409 1.668 ( -1.507 1.341 0.837) 2.184 1.702 ( 0.510 -0.120 0.164) 0.549 1.721 ( -0.306 -0.785 -1.701) 1.898 1.730 ( -0.606 1.073 0.761) 1.449 1.745 ( 0.098 1.362 -0.712) 1.539 1.754 ( -1.104 -0.098 -0.152) 1.119 1.777 ( 1.124 2.387 3.722) 4.562 1.793 ( -1.182 -0.008 -0.410) 1.251 1.815 ( -0.042 0.814 -0.860) 1.185 1.839 ( -0.062 -1.440 0.064) 1.442 1.846 ( -0.617 0.220 -0.432) 0.784 1.883 ( -0.555 1.373 -0.334) 1.518 1.903 ( -1.353 -4.180 0.141) 4.395 1.926 ( 1.052 -1.271 -0.088) 1.652 1.971 ( -0.775 -0.675 0.038) 1.029 2.006 ( -1.099 0.839 -0.554) 1.490 2.030 ( 0.739 -1.274 -0.531) 1.566 2.058 ( -0.626 -0.834 0.090) 1.047 2.079 ( -2.010 1.630 -0.119) 2.590 2.086 ( 0.031 -2.095 0.361) 2.126 2.120 ( -0.918 0.397 1.019) 1.428 2.147 ( 0.477 0.066 -2.795) 2.836 2.163 ( -2.123 0.322 1.570) 2.660 2.234 ( -0.439 1.513 -0.821) 1.776 2.276 ( 0.001 0.663 -0.194) 0.691 2.349 ( -0.137 2.422 0.846) 2.569 2.379 ( -2.450 1.521 -0.613) 2.948 2.519 ( 1.323 3.309 -0.085) 3.565 2.579 ( -0.832 2.530 0.378) 2.690 2.714 ( 2.706 0.559 -0.672) 2.844 2.720 ( 3.140 0.240 -0.190) 3.155 2.790 ( -1.818 0.411 0.699) 1.990 2.828 ( -1.353 -1.706 0.687) 2.283 2.901 ( 0.206 -0.126 -0.054) 0.248 2.922 ( -0.068 -1.127 -0.020) 1.129 2.992 ( 0.458 0.823 -0.171) 0.958 3.027 ( 0.364 -0.917 -0.034) 0.987 3.273 ( 0.174 0.633 -0.711) 0.968 3.286 ( -0.571 0.514 0.384) 0.859 3.307 ( -0.837 1.728 0.155) 1.926 3.356 ( -0.110 3.967 0.564) 4.008 3.395 ( 0.343 0.070 -0.581) 0.678 3.475 ( 2.652 -1.376 -1.382) 3.292 3.497 ( -0.135 1.763 0.550) 1.852 3.518 ( 0.300 2.720 -0.293) 2.752 3.532 ( -1.368 0.412 1.721) 2.237 3.584 ( -0.639 -0.490 -0.441) 0.918 3.663 ( 2.022 1.299 0.516) 2.458 3.725 ( -0.380 -2.188 0.359) 2.250 3.809 ( 0.153 -5.887 -1.814) 6.162 3.928 ( 1.572 -6.563 0.307) 6.756 4.001 ( 0.711 -1.682 0.010) 1.826 4.014 ( 0.222 0.212 -0.221) 0.379 4.612 ( 0.096 1.515 0.282) 1.544 4.645 ( -0.063 0.316 0.116) 0.342 5.047 ( -0.036 0.360 0.080) 0.371 5.055 ( -0.597 0.833 -1.004) 1.435 5.139 ( -0.004 -2.318 0.168) 2.324 5.182 ( -0.062 -2.909 0.079) 2.911 5.618 ( -0.352 -0.465 -0.238) 0.630 5.633 ( -0.286 -0.835 -0.131) 0.892 5.696 ( 0.765 1.332 1.716) 2.303 5.712 ( -0.210 0.085 0.405) 0.464 5.744 ( -0.936 0.980 -1.666) 2.147 5.793 ( 0.602 -0.281 0.393) 0.772 6.196 ( 0.004 0.152 -0.027) 0.155 6.205 ( 0.020 -0.215 0.027) 0.218 6.403 ( 0.121 0.213 -0.011) 0.245 6.404 ( 0.002 0.177 0.009) 0.177 6.701 ( -0.036 -0.004 -0.030) 0.047 6.704 ( -0.055 -0.184 0.028) 0.194 6.848 ( 0.022 0.051 -0.017) 0.058 6.852 ( 0.051 -0.133 0.016) 0.143 8.854 ( -0.111 0.759 -0.033) 0.768 8.888 ( -0.090 -0.538 0.005) 0.546 9.063 ( -0.106 1.456 0.030) 1.460 9.072 ( -0.134 1.153 0.027) 1.161 9.945 ( -0.182 0.176 0.061) 0.260 9.948 ( -0.267 0.138 -0.035) 0.303 10.306 ( -0.046 -0.119 0.006) 0.127 10.308 ( -0.238 -0.185 0.006) 0.302 10.331 ( 0.031 -0.099 0.002) 0.104 10.334 ( -0.030 -0.189 -0.007) 0.191 10.562 ( -0.049 -0.496 -0.037) 0.499 10.563 ( -0.027 -0.540 0.019) 0.541 13.065 ( 0.028 4.529 0.169) 4.532 13.093 ( -0.332 3.736 -0.087) 3.752 13.284 ( 0.587 0.725 1.256) 1.565 13.296 ( -0.308 0.139 0.255) 0.423 13.511 ( -0.071 1.684 -0.243) 1.703 13.629 ( -1.361 -4.111 -1.551) 4.600 14.179 ( 0.280 1.334 0.862) 1.613 14.241 ( -1.192 -1.395 -0.526) 1.909 14.614 ( -0.282 -0.260 0.051) 0.387 14.653 ( -0.021 -2.403 0.335) 2.426 15.269 ( -0.369 3.274 -0.126) 3.297 15.280 ( -0.332 2.417 0.123) 2.443 ======================= Grid point 15 (10/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.000 -1.135 0.000) 1.135 0.563 ( 0.000 1.135 0.000) 1.135 0.622 ( 0.000 -3.225 0.000) 3.225 0.622 ( 0.000 3.225 0.000) 3.225 0.702 ( 0.000 -4.449 0.000) 4.449 0.702 ( 0.000 4.449 0.000) 4.449 0.741 ( 0.000 -0.247 0.000) 0.247 0.741 ( 0.000 0.247 0.000) 0.247 0.888 ( 0.000 -2.470 0.000) 2.470 0.888 ( 0.000 2.470 0.000) 2.470 0.919 ( 0.000 -1.993 0.000) 1.993 0.919 ( 0.000 1.993 0.000) 1.993 0.978 ( 0.000 -1.625 0.000) 1.625 0.978 ( 0.000 1.625 0.000) 1.625 1.044 ( 0.000 -0.466 0.000) 0.466 1.044 ( 0.000 0.466 0.000) 0.466 1.059 ( 0.000 -0.621 0.000) 0.621 1.059 ( 0.000 0.621 0.000) 0.621 1.160 ( 0.000 -0.382 0.000) 0.382 1.160 ( 0.000 0.382 0.000) 0.382 1.200 ( 0.000 -2.039 0.000) 2.039 1.200 ( 0.000 2.039 0.000) 2.039 1.216 ( 0.000 -0.372 0.000) 0.372 1.216 ( 0.000 0.372 0.000) 0.372 1.230 ( 0.000 -0.320 0.000) 0.320 1.230 ( 0.000 0.320 0.000) 0.320 1.286 ( 0.000 -2.631 0.000) 2.631 1.286 ( 0.000 2.631 0.000) 2.631 1.347 ( 0.000 -0.619 0.000) 0.619 1.347 ( 0.000 0.619 0.000) 0.619 1.352 ( 0.000 -0.394 0.000) 0.394 1.352 ( 0.000 0.394 0.000) 0.394 1.405 ( 0.000 -3.121 0.000) 3.121 1.405 ( 0.000 3.121 0.000) 3.121 1.437 ( 0.000 -1.985 0.000) 1.985 1.437 ( 0.000 1.985 0.000) 1.985 1.472 ( 0.000 -3.649 0.000) 3.649 1.472 ( 0.000 3.649 0.000) 3.649 1.518 ( 0.000 -1.007 0.000) 1.007 1.518 ( 0.000 1.007 0.000) 1.007 1.558 ( 0.000 -1.140 0.000) 1.140 1.558 ( 0.000 1.140 0.000) 1.140 1.587 ( 0.000 -0.792 0.000) 0.792 1.587 ( 0.000 0.792 0.000) 0.792 1.636 ( 0.000 -1.139 0.000) 1.139 1.636 ( 0.000 1.139 0.000) 1.139 1.645 ( 0.000 -0.303 0.000) 0.303 1.645 ( 0.000 0.303 0.000) 0.303 1.730 ( 0.000 -3.218 0.000) 3.218 1.730 ( 0.000 3.218 0.000) 3.218 1.748 ( 0.000 -0.827 0.000) 0.827 1.748 ( 0.000 0.827 0.000) 0.827 1.766 ( 0.000 -0.223 0.000) 0.223 1.766 ( 0.000 0.223 0.000) 0.223 1.817 ( 0.000 -0.054 0.000) 0.054 1.817 ( 0.000 0.054 0.000) 0.054 1.846 ( 0.000 -0.190 0.000) 0.190 1.846 ( 0.000 0.190 0.000) 0.190 1.909 ( 0.000 -1.275 0.000) 1.275 1.909 ( 0.000 1.275 0.000) 1.275 1.953 ( 0.000 -0.750 0.000) 0.750 1.953 ( 0.000 0.750 0.000) 0.750 2.042 ( 0.000 -1.221 0.000) 1.221 2.042 ( 0.000 1.221 0.000) 1.221 2.065 ( 0.000 -1.462 0.000) 1.462 2.065 ( 0.000 1.462 0.000) 1.462 2.148 ( 0.000 -1.032 0.000) 1.032 2.148 ( 0.000 1.032 0.000) 1.032 2.216 ( 0.000 -3.054 0.000) 3.054 2.216 ( 0.000 3.054 0.000) 3.054 2.284 ( 0.000 -0.718 0.000) 0.718 2.284 ( 0.000 0.718 0.000) 0.718 2.486 ( 0.000 -1.943 0.000) 1.943 2.486 ( 0.000 1.943 0.000) 1.943 2.501 ( 0.000 -0.138 0.000) 0.138 2.501 ( 0.000 0.138 0.000) 0.138 2.648 ( 0.000 -0.399 0.000) 0.399 2.648 ( 0.000 0.399 0.000) 0.399 2.828 ( 0.000 -0.295 0.000) 0.295 2.828 ( 0.000 0.295 0.000) 0.295 2.912 ( 0.000 -0.896 0.000) 0.896 2.912 ( 0.000 0.896 0.000) 0.896 2.988 ( 0.000 -0.977 0.000) 0.977 2.988 ( 0.000 0.977 0.000) 0.977 3.315 ( 0.000 -0.269 0.000) 0.269 3.315 ( 0.000 0.269 0.000) 0.269 3.359 ( 0.000 -0.377 0.000) 0.377 3.359 ( 0.000 0.377 0.000) 0.377 3.397 ( 0.000 -0.777 0.000) 0.777 3.397 ( 0.000 0.777 0.000) 0.777 3.512 ( 0.000 -1.491 0.000) 1.491 3.512 ( 0.000 1.491 0.000) 1.491 3.571 ( 0.000 -2.124 0.000) 2.124 3.571 ( 0.000 2.124 0.000) 2.124 3.683 ( 0.000 -5.729 0.000) 5.729 3.683 ( 0.000 5.729 0.000) 5.729 3.752 ( 0.000 -0.134 0.000) 0.134 3.752 ( 0.000 0.134 0.000) 0.134 4.009 ( 0.000 -0.244 0.000) 0.244 4.009 ( 0.000 0.244 0.000) 0.244 4.638 ( 0.000 -1.227 0.000) 1.227 4.638 ( 0.000 1.227 0.000) 1.227 5.063 ( 0.000 -0.740 0.000) 0.740 5.063 ( 0.000 0.740 0.000) 0.740 5.141 ( 0.000 -2.040 0.000) 2.040 5.141 ( 0.000 2.040 0.000) 2.040 5.648 ( 0.000 -0.150 0.000) 0.150 5.648 ( 0.000 0.150 0.000) 0.150 5.694 ( 0.000 -0.660 0.000) 0.660 5.694 ( 0.000 0.660 0.000) 0.660 5.764 ( 0.000 -1.018 0.000) 1.018 5.764 ( 0.000 1.018 0.000) 1.018 6.199 ( 0.000 -0.164 0.000) 0.164 6.199 ( 0.000 0.164 0.000) 0.164 6.402 ( 0.000 -0.105 0.000) 0.105 6.402 ( 0.000 0.105 0.000) 0.105 6.706 ( 0.000 -0.054 0.000) 0.054 6.706 ( 0.000 0.054 0.000) 0.054 6.848 ( 0.000 -0.034 0.000) 0.034 6.848 ( 0.000 0.034 0.000) 0.034 8.876 ( 0.000 -0.993 0.000) 0.993 8.876 ( 0.000 0.993 0.000) 0.993 9.085 ( 0.000 -0.254 0.000) 0.254 9.085 ( 0.000 0.254 0.000) 0.254 9.958 ( 0.000 -0.174 0.000) 0.174 9.958 ( 0.000 0.174 0.000) 0.174 10.313 ( 0.000 -0.040 0.000) 0.040 10.313 ( 0.000 0.040 0.000) 0.040 10.329 ( 0.000 -0.119 0.000) 0.119 10.329 ( 0.000 0.119 0.000) 0.119 10.558 ( 0.000 -0.022 0.000) 0.022 10.558 ( 0.000 0.022 0.000) 0.022 13.124 ( 0.000 -1.293 0.000) 1.293 13.124 ( 0.000 1.293 0.000) 1.293 13.275 ( 0.000 -0.425 0.000) 0.425 13.275 ( 0.000 0.425 0.000) 0.425 13.592 ( 0.000 -5.074 0.000) 5.074 13.592 ( 0.000 5.074 0.000) 5.074 14.227 ( 0.000 -3.591 0.000) 3.591 14.227 ( 0.000 3.591 0.000) 3.591 14.617 ( 0.000 -0.432 0.000) 0.432 14.617 ( 0.000 0.432 0.000) 0.432 15.317 ( 0.000 -0.342 0.000) 0.342 15.317 ( 0.000 0.342 0.000) 0.342 ======================= Grid point 17 (11/32) ======================= q-point: ( 0.20 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -1.614 -4.193 0.748) 4.555 0.520 ( -1.614 4.193 0.748) 4.555 0.646 ( 0.003 -2.033 0.148) 2.038 0.646 ( 0.003 2.033 0.148) 2.038 0.724 ( 2.461 -4.764 -1.556) 5.583 0.724 ( 2.461 4.764 -1.556) 5.583 0.777 ( 2.237 -2.239 0.225) 3.174 0.777 ( 2.237 2.239 0.225) 3.174 0.874 ( -0.209 -3.066 0.201) 3.080 0.874 ( -0.209 3.066 0.201) 3.080 0.967 ( 2.904 -2.515 0.819) 3.928 0.967 ( 2.904 2.515 0.819) 3.928 1.006 ( 3.726 -2.894 -1.780) 5.043 1.006 ( 3.726 2.894 -1.780) 5.043 1.041 ( -0.127 -1.432 1.460) 2.050 1.041 ( -0.127 1.432 1.460) 2.050 1.077 ( 1.522 -0.584 1.824) 2.446 1.077 ( 1.522 0.584 1.824) 2.446 1.154 ( -1.168 -1.376 -0.047) 1.806 1.154 ( -1.168 1.376 -0.047) 1.806 1.183 ( 0.452 -2.459 -2.250) 3.363 1.183 ( 0.452 2.459 -2.250) 3.363 1.233 ( 0.919 -0.491 0.046) 1.043 1.233 ( 0.919 0.491 0.046) 1.043 1.251 ( 1.790 -0.324 -0.202) 1.830 1.251 ( 1.790 0.324 -0.202) 1.830 1.279 ( -0.503 -0.984 0.716) 1.317 1.279 ( -0.503 0.984 0.716) 1.317 1.354 ( 1.810 -2.607 -0.321) 3.190 1.354 ( 1.810 2.607 -0.321) 3.190 1.362 ( 0.470 -3.544 0.006) 3.575 1.362 ( 0.470 3.544 0.006) 3.575 1.406 ( -1.082 -0.648 -1.535) 1.987 1.406 ( -1.082 0.648 -1.535) 1.987 1.425 ( 0.047 -1.999 -0.445) 2.048 1.425 ( 0.047 1.999 -0.445) 2.048 1.474 ( 0.056 -2.091 1.624) 2.648 1.474 ( 0.056 2.091 1.624) 2.648 1.518 ( -0.515 -0.772 1.443) 1.716 1.518 ( -0.515 0.772 1.443) 1.716 1.561 ( -0.156 -1.891 1.080) 2.183 1.561 ( -0.156 1.891 1.080) 2.183 1.591 ( 0.220 -1.511 -0.032) 1.527 1.591 ( 0.220 1.511 -0.032) 1.527 1.633 ( 0.126 -0.995 -0.793) 1.278 1.633 ( 0.126 0.995 -0.793) 1.278 1.648 ( 0.172 -3.025 0.192) 3.036 1.648 ( 0.172 3.025 0.192) 3.036 1.710 ( -0.906 -2.362 -1.318) 2.852 1.710 ( -0.906 2.362 -1.318) 2.852 1.754 ( 0.074 -1.521 0.182) 1.533 1.754 ( 0.074 1.521 0.182) 1.533 1.785 ( 0.628 -1.393 1.226) 1.959 1.785 ( 0.628 1.393 1.226) 1.959 1.814 ( 0.566 -2.287 -0.768) 2.478 1.814 ( 0.566 2.287 -0.768) 2.478 1.827 ( -1.661 -0.699 -0.232) 1.817 1.827 ( -1.661 0.699 -0.232) 1.817 1.915 ( -0.552 -0.545 0.074) 0.779 1.915 ( -0.552 0.545 0.074) 0.779 1.942 ( -0.544 -4.323 2.239) 4.898 1.942 ( -0.544 4.323 2.239) 4.898 2.040 ( -0.307 -1.095 -0.350) 1.190 2.040 ( -0.307 1.095 -0.350) 1.190 2.051 ( -1.618 -1.833 -0.160) 2.450 2.051 ( -1.618 1.833 -0.160) 2.450 2.138 ( -0.740 -0.704 -0.012) 1.022 2.138 ( -0.740 0.704 -0.012) 1.022 2.187 ( -2.598 -2.821 -0.958) 3.953 2.187 ( -2.598 2.821 -0.958) 3.953 2.278 ( -0.449 -0.865 -0.860) 1.300 2.278 ( -0.449 0.865 -0.860) 1.300 2.427 ( -3.072 -2.371 -0.347) 3.896 2.427 ( -3.072 2.371 -0.347) 3.896 2.557 ( 2.386 -3.253 0.042) 4.034 2.557 ( 2.386 3.253 0.042) 4.034 2.666 ( 2.317 -0.953 -0.038) 2.505 2.666 ( 2.317 0.953 -0.038) 2.505 2.826 ( -0.704 -0.714 1.004) 1.419 2.826 ( -0.704 0.714 1.004) 1.419 2.908 ( -0.240 -0.861 -0.250) 0.928 2.908 ( -0.240 0.861 -0.250) 0.928 2.995 ( 0.810 -0.933 -0.435) 1.310 2.995 ( 0.810 0.933 -0.435) 1.310 3.298 ( -1.191 -0.370 -0.342) 1.294 3.298 ( -1.191 0.370 -0.342) 1.294 3.354 ( -0.409 -1.112 0.425) 1.259 3.354 ( -0.409 1.112 0.425) 1.259 3.415 ( 1.383 -1.052 -0.311) 1.765 3.415 ( 1.383 1.052 -0.311) 1.765 3.517 ( 0.685 -0.767 -0.229) 1.054 3.517 ( 0.685 0.767 -0.229) 1.054 3.571 ( -0.321 -1.463 1.656) 2.233 3.571 ( -0.321 1.463 1.656) 2.233 3.701 ( 1.686 -5.801 -2.502) 6.539 3.701 ( 1.686 5.801 -2.502) 6.539 3.756 ( 0.465 -3.143 1.259) 3.417 3.756 ( 0.465 3.143 1.259) 3.417 4.009 ( 0.097 -0.410 -0.280) 0.506 4.009 ( 0.097 0.410 -0.280) 0.506 4.638 ( -0.029 -1.129 0.346) 1.181 4.638 ( -0.029 1.129 0.346) 1.181 5.059 ( -0.158 -0.727 -1.105) 1.332 5.059 ( -0.158 0.727 -1.105) 1.332 5.139 ( -0.236 -1.765 0.707) 1.916 5.139 ( -0.236 1.765 0.707) 1.916 5.633 ( -1.036 -0.306 -0.627) 1.249 5.633 ( -1.036 0.306 -0.627) 1.249 5.705 ( 0.246 -0.915 2.474) 2.649 5.705 ( 0.246 0.915 2.474) 2.649 5.766 ( 0.491 -0.145 -1.544) 1.627 5.766 ( 0.491 0.145 -1.544) 1.627 6.200 ( 0.024 -0.193 -0.014) 0.195 6.200 ( 0.024 0.193 -0.014) 0.195 6.403 ( 0.156 -0.085 -0.018) 0.178 6.403 ( 0.156 0.085 -0.018) 0.178 6.705 ( -0.170 -0.073 0.004) 0.185 6.705 ( -0.170 0.073 0.004) 0.185 6.849 ( 0.045 -0.067 0.001) 0.080 6.849 ( 0.045 0.067 0.001) 0.080 8.874 ( -0.124 -0.993 -0.028) 1.001 8.874 ( -0.124 0.993 -0.028) 1.001 9.084 ( -0.158 -0.277 0.041) 0.321 9.084 ( -0.158 0.277 0.041) 0.321 9.955 ( -0.351 -0.156 0.021) 0.385 9.955 ( -0.351 0.156 0.021) 0.385 10.310 ( -0.280 -0.111 0.005) 0.301 10.310 ( -0.280 0.111 0.005) 0.301 10.330 ( 0.050 -0.116 -0.007) 0.127 10.330 ( 0.050 0.116 -0.007) 0.127 10.558 ( -0.040 -0.040 -0.010) 0.058 10.558 ( -0.040 0.040 -0.010) 0.058 13.123 ( -0.129 -1.141 0.123) 1.155 13.123 ( -0.129 1.141 0.123) 1.155 13.281 ( 0.363 -0.479 1.199) 1.341 13.281 ( 0.363 0.479 1.199) 1.341 13.579 ( -0.976 -4.312 -1.371) 4.629 13.579 ( -0.976 4.312 -1.371) 4.629 14.221 ( -0.491 -2.850 -0.425) 2.923 14.221 ( -0.491 2.850 -0.425) 2.923 14.618 ( -0.015 -0.703 0.622) 0.939 14.618 ( -0.015 0.703 0.622) 0.939 15.312 ( -0.474 -0.249 -0.043) 0.537 15.312 ( -0.474 0.249 -0.043) 0.537 ======================= Grid point 19 (12/32) ======================= q-point: ( 0.40 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 1.507 -3.519 1.320) 4.049 0.529 ( 1.507 3.519 1.320) 4.049 0.623 ( -1.726 -1.318 -1.055) 2.414 0.623 ( -1.726 1.318 -1.055) 2.414 0.758 ( 1.324 -4.591 -1.079) 4.898 0.758 ( 1.324 4.591 -1.079) 4.898 0.794 ( 0.095 -1.160 0.062) 1.166 0.794 ( 0.095 1.160 0.062) 1.166 0.879 ( 0.110 -1.501 0.965) 1.788 0.879 ( 0.110 1.501 0.965) 1.788 0.994 ( 0.406 -1.692 0.661) 1.861 0.994 ( 0.406 1.692 0.661) 1.861 1.050 ( 0.829 -1.184 -0.889) 1.697 1.050 ( 0.829 1.184 -0.889) 1.697 1.078 ( 2.799 -3.399 -1.841) 4.773 1.078 ( 2.799 3.399 -1.841) 4.773 1.107 ( -0.231 -3.067 2.672) 4.075 1.107 ( -0.231 3.067 2.672) 4.075 1.136 ( 0.499 -1.762 0.640) 1.940 1.136 ( 0.499 1.762 0.640) 1.940 1.194 ( 0.712 -1.463 -1.675) 2.335 1.194 ( 0.712 1.463 -1.675) 2.335 1.256 ( 1.471 -0.691 0.246) 1.644 1.256 ( 1.471 0.691 0.246) 1.644 1.271 ( -0.204 -1.945 1.635) 2.549 1.271 ( -0.204 1.945 1.635) 2.549 1.289 ( 1.542 -2.603 -0.715) 3.109 1.289 ( 1.542 2.603 -0.715) 3.109 1.351 ( -1.310 -0.948 -0.660) 1.747 1.351 ( -1.310 0.948 -0.660) 1.747 1.369 ( -0.980 -1.436 -1.247) 2.140 1.369 ( -0.980 1.436 -1.247) 2.140 1.417 ( 3.612 -0.854 0.623) 3.763 1.417 ( 3.612 0.854 0.623) 3.763 1.441 ( 1.245 -1.967 -0.697) 2.430 1.441 ( 1.245 1.967 -0.697) 2.430 1.478 ( -0.137 -1.546 0.525) 1.638 1.478 ( -0.137 1.546 0.525) 1.638 1.495 ( -2.133 -0.684 0.543) 2.305 1.495 ( -2.133 0.684 0.543) 2.305 1.559 ( -0.432 -2.003 1.232) 2.391 1.559 ( -0.432 2.003 1.232) 2.391 1.590 ( -0.301 -1.506 0.120) 1.540 1.590 ( -0.301 1.506 0.120) 1.540 1.635 ( 0.042 -0.933 0.249) 0.967 1.635 ( 0.042 0.933 0.249) 0.967 1.658 ( 0.557 -2.149 -0.609) 2.302 1.658 ( 0.557 2.149 -0.609) 2.302 1.691 ( -0.621 -2.230 -0.242) 2.327 1.691 ( -0.621 2.230 -0.242) 2.327 1.747 ( -0.761 -1.953 -0.624) 2.187 1.747 ( -0.761 1.953 -0.624) 2.187 1.784 ( -0.191 -1.164 -0.467) 1.268 1.784 ( -0.191 1.164 -0.467) 1.268 1.802 ( -0.577 -0.191 0.616) 0.866 1.802 ( -0.577 0.191 0.616) 0.866 1.838 ( 1.083 -0.871 0.378) 1.440 1.838 ( 1.083 0.871 0.378) 1.440 1.894 ( -0.919 -1.673 0.613) 2.005 1.894 ( -0.919 1.673 0.613) 2.005 1.945 ( -0.115 -3.094 0.008) 3.096 1.945 ( -0.115 3.094 0.008) 3.096 2.011 ( -2.054 -2.020 0.646) 2.953 2.011 ( -2.054 2.020 0.646) 2.953 2.040 ( 0.326 -1.797 0.493) 1.892 2.040 ( 0.326 1.797 0.493) 1.892 2.122 ( -0.928 -1.133 -1.863) 2.369 2.122 ( -0.928 1.133 -1.863) 2.369 2.148 ( -0.810 -0.952 0.389) 1.309 2.148 ( -0.810 0.952 0.389) 1.309 2.268 ( -0.290 -1.533 -0.500) 1.639 2.268 ( -0.290 1.533 -0.500) 1.639 2.386 ( -1.254 -0.974 -0.245) 1.606 2.386 ( -1.254 0.974 -0.245) 1.606 2.579 ( 0.419 -2.370 0.107) 2.410 2.579 ( 0.419 2.370 0.107) 2.410 2.722 ( 3.105 -0.303 -0.369) 3.142 2.722 ( 3.105 0.303 -0.369) 3.142 2.802 ( -2.007 -0.815 0.823) 2.317 2.802 ( -2.007 0.815 0.823) 2.317 2.905 ( -0.052 -0.527 -0.090) 0.537 2.905 ( -0.052 0.527 -0.090) 0.537 3.007 ( 0.451 -0.899 -0.300) 1.050 3.007 ( 0.451 0.899 -0.300) 1.050 3.285 ( -0.210 -0.447 0.017) 0.494 3.285 ( -0.210 0.447 0.017) 0.494 3.347 ( -0.297 -2.741 0.056) 2.758 3.347 ( -0.297 2.741 0.056) 2.758 3.431 ( 0.520 -2.542 -0.561) 2.654 3.431 ( 0.520 2.542 -0.561) 2.654 3.532 ( 0.652 -1.117 0.432) 1.363 3.532 ( 0.652 1.117 0.432) 1.363 3.570 ( -0.153 -1.307 1.033) 1.673 3.570 ( -0.153 1.307 1.033) 1.673 3.707 ( 0.060 -2.741 -1.805) 3.282 3.707 ( 0.060 2.741 -1.805) 3.282 3.778 ( 0.925 -6.150 0.815) 6.273 3.778 ( 0.925 6.150 0.815) 6.273 4.010 ( 0.085 -0.611 -0.165) 0.639 4.010 ( 0.085 0.611 -0.165) 0.639 4.639 ( -0.021 -0.977 0.215) 1.000 4.639 ( -0.021 0.977 0.215) 1.000 5.053 ( -0.114 -0.440 -0.678) 0.816 5.053 ( -0.114 0.440 -0.678) 0.816 5.138 ( -0.129 -1.524 0.434) 1.590 5.138 ( -0.129 1.524 0.434) 1.590 5.618 ( -0.413 -0.517 -0.130) 0.674 5.618 ( -0.413 0.517 -0.130) 0.674 5.712 ( -0.100 -0.258 1.161) 1.194 5.712 ( -0.100 0.258 1.161) 1.194 5.771 ( 0.334 -1.694 -0.847) 1.923 5.771 ( 0.334 1.694 -0.847) 1.923 6.200 ( 0.018 -0.228 -0.008) 0.228 6.200 ( 0.018 0.228 -0.008) 0.228 6.406 ( 0.097 -0.034 -0.011) 0.103 6.406 ( 0.097 0.034 -0.011) 0.103 6.702 ( -0.105 -0.058 0.003) 0.120 6.702 ( -0.105 0.058 0.003) 0.120 6.849 ( 0.026 -0.094 0.001) 0.098 6.849 ( 0.026 0.094 0.001) 0.098 8.872 ( -0.077 -0.992 -0.017) 0.995 8.872 ( -0.077 0.992 -0.017) 0.995 9.081 ( -0.100 -0.279 0.022) 0.297 9.081 ( -0.100 0.279 0.022) 0.297 9.949 ( -0.213 -0.113 0.013) 0.242 9.949 ( -0.213 0.113 0.013) 0.242 10.306 ( -0.155 -0.058 0.002) 0.166 10.306 ( -0.155 0.058 0.002) 0.166 10.331 ( 0.016 -0.082 -0.003) 0.083 10.331 ( 0.016 0.082 -0.003) 0.083 10.557 ( -0.024 -0.060 -0.006) 0.065 10.557 ( -0.024 0.060 -0.006) 0.065 13.121 ( -0.071 -0.914 0.086) 0.921 13.121 ( -0.071 0.914 0.086) 0.921 13.291 ( 0.226 -0.319 0.786) 0.878 13.291 ( 0.226 0.319 0.786) 0.878 13.559 ( -0.605 -3.120 -0.898) 3.303 13.559 ( -0.605 3.120 -0.898) 3.303 14.212 ( -0.262 -1.711 -0.233) 1.746 14.212 ( -0.262 1.711 -0.233) 1.746 14.619 ( -0.032 -0.980 0.355) 1.043 14.619 ( -0.032 0.980 0.355) 1.043 15.304 ( -0.290 -0.193 -0.029) 0.349 15.304 ( -0.290 0.193 -0.029) 0.349 ======================= Grid point 35 (13/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( -5.186 0.000 11.245) 12.383 0.309 ( 0.107 0.000 15.044) 15.044 0.409 ( 5.531 0.000 -9.021) 10.581 0.521 ( 4.458 0.000 22.459) 22.897 0.582 ( -0.672 0.000 -8.006) 8.034 0.641 ( -1.843 0.000 1.476) 2.361 0.670 ( 0.867 0.000 -1.582) 1.804 0.740 ( 1.055 0.000 0.229) 1.080 0.758 ( -1.925 0.000 2.399) 3.076 0.829 ( -1.352 0.000 -0.400) 1.410 0.854 ( 0.774 0.000 -0.814) 1.123 0.896 ( -0.939 0.000 -5.696) 5.773 0.934 ( 2.359 0.000 -0.958) 2.546 0.973 ( 1.952 0.000 -2.476) 3.153 1.026 ( -2.732 0.000 0.233) 2.742 1.032 ( -1.735 0.000 -1.292) 2.163 1.034 ( -0.853 0.000 1.489) 1.716 1.043 ( 0.982 0.000 -3.032) 3.187 1.099 ( 0.544 0.000 0.593) 0.804 1.117 ( -2.766 0.000 1.942) 3.380 1.130 ( 1.664 0.000 1.077) 1.982 1.156 ( -0.608 0.000 -3.683) 3.733 1.212 ( 0.606 0.000 0.428) 0.742 1.220 ( -1.174 0.000 0.214) 1.194 1.229 ( 1.537 0.000 -0.422) 1.594 1.246 ( -0.630 0.000 -2.140) 2.231 1.278 ( 1.527 0.000 0.622) 1.649 1.306 ( 0.434 0.000 -1.140) 1.220 1.314 ( 1.163 0.000 2.200) 2.488 1.345 ( -2.485 0.000 -1.765) 3.048 1.361 ( 1.187 0.000 1.350) 1.798 1.372 ( 2.230 0.000 -0.405) 2.267 1.378 ( -0.183 0.000 -0.541) 0.571 1.408 ( -1.570 0.000 -1.548) 2.205 1.416 ( -1.101 0.000 0.508) 1.212 1.441 ( 0.303 0.000 -0.818) 0.872 1.452 ( -1.384 0.000 2.071) 2.491 1.467 ( -2.209 0.000 -0.417) 2.248 1.487 ( 0.364 0.000 -0.530) 0.643 1.518 ( 1.308 0.000 -1.611) 2.075 1.527 ( -0.010 0.000 2.702) 2.702 1.589 ( -0.351 0.000 -2.951) 2.972 1.615 ( 2.182 0.000 1.629) 2.722 1.644 ( 0.322 0.000 3.364) 3.379 1.647 ( -0.471 0.000 -1.689) 1.754 1.663 ( -0.530 0.000 0.990) 1.123 1.695 ( 1.599 0.000 0.560) 1.695 1.707 ( -0.085 0.000 -3.542) 3.543 1.734 ( -0.896 0.000 1.577) 1.814 1.749 ( 0.622 0.000 -0.100) 0.630 1.754 ( -0.115 0.000 0.202) 0.232 1.759 ( -0.595 0.000 0.372) 0.701 1.786 ( 0.617 0.000 1.310) 1.447 1.808 ( -0.685 0.000 -0.309) 0.751 1.819 ( 0.985 0.000 -1.343) 1.666 1.828 ( -0.249 0.000 -1.161) 1.188 1.863 ( -0.031 0.000 1.326) 1.326 1.895 ( -0.875 0.000 -0.655) 1.093 1.917 ( 1.069 0.000 0.555) 1.204 1.928 ( -0.164 0.000 -0.734) 0.752 1.955 ( 0.101 0.000 1.684) 1.687 1.958 ( -1.085 0.000 1.204) 1.621 2.006 ( -2.150 0.000 -2.062) 2.979 2.006 ( -0.087 0.000 -1.540) 1.542 2.029 ( 0.189 0.000 0.944) 0.962 2.053 ( 1.751 0.000 -0.811) 1.930 2.119 ( -0.461 0.000 1.220) 1.304 2.136 ( 0.035 0.000 -0.861) 0.862 2.185 ( -0.854 0.000 2.500) 2.642 2.230 ( 0.014 0.000 -0.142) 0.143 2.234 ( 0.133 0.000 -1.316) 1.323 2.238 ( 0.823 0.000 0.234) 0.856 2.320 ( 1.339 0.000 0.442) 1.410 2.332 ( -0.986 0.000 -0.714) 1.218 2.498 ( 0.596 0.000 -0.083) 0.601 2.512 ( -1.329 0.000 -1.501) 2.005 2.602 ( -0.373 0.000 0.647) 0.746 2.608 ( -0.973 0.000 0.000) 0.973 2.802 ( 0.473 0.000 1.063) 1.164 2.816 ( -0.557 0.000 -0.151) 0.577 2.894 ( 0.020 0.000 0.468) 0.468 2.899 ( 0.162 0.000 -0.131) 0.208 3.035 ( 0.071 0.000 3.828) 3.829 3.098 ( 1.731 0.000 -2.537) 3.072 3.249 ( 0.983 0.000 0.375) 1.052 3.255 ( -0.233 0.000 -0.272) 0.358 3.277 ( 1.263 0.000 0.560) 1.382 3.289 ( -1.418 0.000 -0.670) 1.569 3.406 ( 0.392 0.000 0.366) 0.536 3.416 ( -0.681 0.000 -0.511) 0.851 3.473 ( 3.729 0.000 -0.138) 3.731 3.475 ( -1.204 0.000 -0.414) 1.273 3.561 ( 1.667 0.000 3.597) 3.965 3.627 ( 6.058 0.000 6.563) 8.931 3.653 ( -3.364 0.000 -6.052) 6.924 3.752 ( -13.077 0.000 -6.268) 14.502 3.897 ( 7.968 0.000 1.892) 8.190 3.917 ( -5.095 0.000 -0.576) 5.127 3.939 ( -1.123 0.000 1.111) 1.580 3.963 ( 0.698 0.000 -1.197) 1.385 4.593 ( -0.323 0.000 0.128) 0.348 4.596 ( 0.291 0.000 -0.152) 0.328 5.002 ( -0.275 0.000 1.768) 1.789 5.042 ( 0.568 0.000 -2.308) 2.377 5.268 ( 0.915 0.000 0.849) 1.249 5.280 ( -0.855 0.000 -0.358) 0.927 5.649 ( 0.034 0.000 1.729) 1.729 5.658 ( 0.254 0.000 2.242) 2.257 5.674 ( -0.212 0.000 -0.951) 0.974 5.700 ( 0.206 0.000 -1.719) 1.731 5.734 ( -0.218 0.000 0.845) 0.873 5.756 ( -0.016 0.000 -1.426) 1.426 6.197 ( -0.115 0.000 0.305) 0.326 6.205 ( 0.105 0.000 -0.415) 0.428 6.398 ( 0.054 0.000 0.055) 0.077 6.399 ( -0.054 0.000 -0.076) 0.093 6.697 ( 0.159 0.000 0.165) 0.229 6.700 ( -0.137 0.000 -0.108) 0.174 6.847 ( -0.081 0.000 0.105) 0.133 6.849 ( 0.004 0.000 -0.082) 0.082 8.864 ( -0.396 0.000 0.854) 0.942 8.880 ( 0.404 0.000 -0.840) 0.932 9.024 ( -0.026 0.000 0.483) 0.484 9.034 ( 0.126 0.000 -0.538) 0.553 9.952 ( 0.232 0.000 0.376) 0.442 9.959 ( -0.217 0.000 -0.269) 0.345 10.315 ( 0.160 0.000 0.195) 0.253 10.318 ( -0.170 0.000 -0.156) 0.231 10.338 ( 0.028 0.000 0.186) 0.188 10.342 ( -0.025 0.000 -0.177) 0.179 10.583 ( 0.178 0.000 0.129) 0.220 10.585 ( -0.180 0.000 -0.112) 0.212 12.906 ( 0.128 0.000 0.205) 0.242 12.909 ( -0.132 0.000 -0.018) 0.134 13.209 ( 0.222 0.000 1.536) 1.552 13.241 ( 0.244 0.000 -1.661) 1.679 13.694 ( 2.767 0.000 0.937) 2.921 13.719 ( -3.822 0.000 -1.577) 4.134 14.509 ( -2.800 0.000 0.796) 2.911 14.531 ( 9.577 0.000 -1.711) 9.728 14.662 ( 1.208 0.000 3.390) 3.599 14.715 ( -0.058 0.000 -2.171) 2.171 15.156 ( 0.371 0.000 1.916) 1.952 15.194 ( -0.373 0.000 -1.883) 1.919 ======================= Grid point 36 (14/32) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 10.713 0.000 5.514) 12.049 0.401 ( 5.082 0.000 9.902) 11.129 0.499 ( 4.475 0.000 -5.751) 7.287 0.556 ( 2.462 0.000 -11.588) 11.847 0.634 ( -0.250 0.000 4.197) 4.205 0.640 ( 1.097 0.000 2.325) 2.571 0.699 ( 0.671 0.000 2.180) 2.280 0.758 ( -2.263 0.000 1.126) 2.528 0.767 ( 0.326 0.000 7.431) 7.438 0.798 ( 1.312 0.000 -7.869) 7.977 0.850 ( 1.348 0.000 1.877) 2.311 0.857 ( -2.128 0.000 -2.177) 3.044 0.945 ( 1.284 0.000 -6.525) 6.650 0.964 ( -2.325 0.000 -1.604) 2.825 0.988 ( 1.421 0.000 4.322) 4.549 1.013 ( -0.305 0.000 -0.150) 0.340 1.047 ( 2.503 0.000 2.425) 3.485 1.082 ( 0.740 0.000 1.044) 1.280 1.102 ( 2.192 0.000 -0.966) 2.396 1.121 ( -1.952 0.000 1.119) 2.250 1.137 ( -0.156 0.000 -0.873) 0.886 1.139 ( 2.690 0.000 0.575) 2.751 1.183 ( -2.503 0.000 -1.066) 2.721 1.212 ( -0.658 0.000 0.365) 0.753 1.274 ( -0.115 0.000 -0.990) 0.996 1.281 ( 2.169 0.000 -1.198) 2.478 1.301 ( 1.687 0.000 -0.318) 1.717 1.309 ( 1.029 0.000 -2.576) 2.774 1.317 ( -0.631 0.000 -0.015) 0.631 1.328 ( 3.544 0.000 -0.046) 3.545 1.372 ( 1.499 0.000 -0.946) 1.773 1.388 ( 0.198 0.000 -0.700) 0.728 1.399 ( -0.372 0.000 0.605) 0.710 1.420 ( 1.324 0.000 1.762) 2.204 1.425 ( -0.446 0.000 0.936) 1.037 1.435 ( 2.521 0.000 1.218) 2.800 1.453 ( 1.322 0.000 -0.182) 1.335 1.478 ( 3.556 0.000 0.520) 3.594 1.498 ( 0.173 0.000 0.193) 0.260 1.528 ( -0.562 0.000 2.978) 3.031 1.542 ( 1.459 0.000 -1.687) 2.230 1.556 ( -1.830 0.000 -0.947) 2.060 1.629 ( -0.028 0.000 -1.468) 1.469 1.636 ( -1.467 0.000 -0.305) 1.498 1.645 ( -1.877 0.000 0.225) 1.891 1.672 ( 1.699 0.000 1.494) 2.262 1.689 ( -1.458 0.000 1.426) 2.040 1.704 ( -0.082 0.000 -1.627) 1.629 1.716 ( -2.916 0.000 -0.668) 2.992 1.716 ( -1.199 0.000 0.600) 1.341 1.739 ( -1.373 0.000 -0.132) 1.379 1.749 ( -0.267 0.000 -2.164) 2.181 1.793 ( -1.137 0.000 0.616) 1.293 1.799 ( -1.989 0.000 -0.754) 2.127 1.817 ( 1.193 0.000 0.022) 1.193 1.823 ( -0.185 0.000 -0.679) 0.704 1.872 ( -0.686 0.000 1.865) 1.987 1.883 ( -1.152 0.000 -0.448) 1.236 1.911 ( -0.576 0.000 1.502) 1.609 1.913 ( -1.578 0.000 0.349) 1.617 1.944 ( -0.945 0.000 1.686) 1.932 1.960 ( -0.745 0.000 0.137) 0.757 1.963 ( 0.185 0.000 -0.793) 0.814 2.001 ( -0.044 0.000 -0.203) 0.208 2.038 ( 0.786 0.000 0.202) 0.812 2.075 ( 0.998 0.000 -2.030) 2.262 2.113 ( -0.428 0.000 1.370) 1.435 2.135 ( 0.007 0.000 -0.219) 0.219 2.166 ( -1.920 0.000 1.869) 2.680 2.192 ( -3.084 0.000 0.274) 3.096 2.234 ( -1.434 0.000 0.208) 1.449 2.242 ( 0.512 0.000 -2.439) 2.492 2.321 ( 0.441 0.000 -1.321) 1.392 2.335 ( 0.144 0.000 1.611) 1.617 2.463 ( -3.500 0.000 0.702) 3.570 2.480 ( -1.480 0.000 -1.292) 1.964 2.653 ( 4.229 0.000 0.842) 4.312 2.658 ( 3.935 0.000 0.243) 3.942 2.808 ( -0.104 0.000 -0.864) 0.870 2.811 ( -0.003 0.000 1.391) 1.391 2.909 ( 1.396 0.000 -0.024) 1.396 2.911 ( 0.958 0.000 -0.146) 0.969 3.023 ( -1.988 0.000 1.594) 2.549 3.051 ( -3.271 0.000 -0.658) 3.336 3.256 ( -1.512 0.000 0.013) 1.512 3.266 ( 1.000 0.000 -0.407) 1.080 3.267 ( 0.131 0.000 -0.629) 0.643 3.315 ( 2.196 0.000 0.950) 2.393 3.357 ( -3.436 0.000 -0.032) 3.436 3.398 ( -0.517 0.000 0.978) 1.107 3.433 ( -1.917 0.000 -1.984) 2.759 3.447 ( -2.340 0.000 1.673) 2.877 3.591 ( -1.285 0.000 -3.793) 4.005 3.619 ( 2.022 0.000 4.965) 5.361 3.785 ( 6.592 0.000 -13.033) 14.605 3.831 ( -3.742 0.000 -4.221) 5.641 3.847 ( 11.568 0.000 14.466) 18.522 3.932 ( 0.819 0.000 1.987) 2.149 3.979 ( 1.158 0.000 -0.600) 1.305 4.081 ( 10.513 0.000 -4.149) 11.303 4.588 ( -0.294 0.000 0.169) 0.339 4.601 ( 0.219 0.000 -0.173) 0.279 5.001 ( -0.418 0.000 1.785) 1.833 5.038 ( -0.081 0.000 -2.292) 2.294 5.262 ( -0.694 0.000 -0.490) 0.850 5.283 ( 0.253 0.000 0.972) 1.005 5.657 ( 0.012 0.000 1.911) 1.911 5.660 ( -0.505 0.000 1.803) 1.872 5.664 ( -0.575 0.000 -1.101) 1.242 5.692 ( -0.182 0.000 -2.307) 2.315 5.730 ( -0.517 0.000 1.087) 1.204 5.750 ( -0.046 0.000 -0.959) 0.960 6.196 ( -0.102 0.000 0.295) 0.312 6.205 ( 0.049 0.000 -0.372) 0.375 6.397 ( -0.075 0.000 -0.077) 0.108 6.398 ( -0.013 0.000 0.057) 0.059 6.700 ( 0.147 0.000 0.017) 0.148 6.706 ( 0.499 0.000 -0.179) 0.530 6.848 ( 0.071 0.000 0.163) 0.178 6.852 ( 0.251 0.000 -0.098) 0.269 8.856 ( -0.600 0.000 0.839) 1.031 8.882 ( 0.132 0.000 -0.837) 0.848 9.022 ( -0.277 0.000 0.392) 0.480 9.029 ( -0.379 0.000 -0.408) 0.557 9.948 ( -0.627 0.000 -0.334) 0.711 9.953 ( -0.219 0.000 0.351) 0.414 10.314 ( -0.161 0.000 -0.158) 0.225 10.318 ( 0.014 0.000 0.250) 0.251 10.337 ( -0.133 0.000 0.194) 0.236 10.339 ( -0.138 0.000 -0.180) 0.227 10.581 ( -0.203 0.000 -0.115) 0.233 10.584 ( -0.082 0.000 0.208) 0.224 12.908 ( 0.124 0.000 -0.060) 0.138 12.913 ( 0.406 0.000 0.146) 0.431 13.214 ( -0.233 0.000 1.278) 1.299 13.231 ( -0.463 0.000 -2.157) 2.206 13.628 ( -4.760 0.000 1.759) 5.074 13.748 ( 2.045 0.000 0.515) 2.108 14.353 ( -10.791 0.000 -6.430) 12.562 14.440 ( -11.652 0.000 5.498) 12.883 14.653 ( -1.089 0.000 3.429) 3.598 14.703 ( 0.043 0.000 -3.020) 3.020 15.159 ( -0.655 0.000 2.092) 2.193 15.178 ( -0.434 0.000 -1.790) 1.841 ======================= Grid point 37 (15/32) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 1.228 0.000 -2.276) 2.586 0.503 ( 6.363 0.000 -0.496) 6.382 0.545 ( -6.152 0.000 1.953) 6.455 0.556 ( 3.593 0.000 2.785) 4.546 0.604 ( 4.307 0.000 -8.061) 9.140 0.635 ( -4.987 0.000 0.524) 5.015 0.689 ( 1.551 0.000 -2.168) 2.666 0.701 ( 0.436 0.000 -1.100) 1.183 0.759 ( -1.556 0.000 3.208) 3.565 0.787 ( -3.457 0.000 -3.019) 4.590 0.848 ( 2.794 0.000 -2.151) 3.526 0.893 ( -3.932 0.000 -1.677) 4.275 0.938 ( 4.530 0.000 0.238) 4.536 0.978 ( 2.159 0.000 1.438) 2.594 1.028 ( 2.045 0.000 2.225) 3.022 1.044 ( -0.228 0.000 -3.884) 3.890 1.087 ( -1.863 0.000 2.132) 2.831 1.087 ( -0.337 0.000 1.882) 1.912 1.097 ( -0.459 0.000 -0.852) 0.968 1.129 ( -2.923 0.000 0.184) 2.928 1.150 ( 0.819 0.000 3.998) 4.081 1.165 ( 3.996 0.000 -0.739) 4.064 1.165 ( 3.073 0.000 5.240) 6.074 1.214 ( 2.070 0.000 -2.203) 3.023 1.258 ( -1.727 0.000 -0.648) 1.845 1.287 ( 0.100 0.000 -1.726) 1.729 1.314 ( 0.595 0.000 0.240) 0.641 1.338 ( 1.812 0.000 0.808) 1.984 1.348 ( 1.331 0.000 -0.456) 1.407 1.359 ( -0.326 0.000 -0.316) 0.454 1.388 ( 1.766 0.000 -1.779) 2.507 1.409 ( 1.080 0.000 2.197) 2.448 1.423 ( 0.438 0.000 0.712) 0.836 1.432 ( 1.042 0.000 -0.328) 1.093 1.441 ( 1.094 0.000 0.333) 1.144 1.476 ( 3.222 0.000 -1.654) 3.622 1.487 ( 0.511 0.000 2.365) 2.420 1.509 ( 0.237 0.000 2.863) 2.873 1.512 ( -0.398 0.000 1.238) 1.301 1.528 ( 0.609 0.000 -0.289) 0.674 1.539 ( 0.211 0.000 -2.625) 2.633 1.580 ( 1.374 0.000 -0.966) 1.680 1.587 ( -1.596 0.000 2.622) 3.070 1.614 ( -0.411 0.000 -0.079) 0.418 1.624 ( -3.245 0.000 -2.534) 4.117 1.649 ( 0.406 0.000 -2.766) 2.796 1.661 ( -2.834 0.000 -0.955) 2.990 1.684 ( -0.394 0.000 0.958) 1.036 1.693 ( -0.366 0.000 -0.239) 0.437 1.703 ( -2.265 0.000 -2.681) 3.510 1.715 ( -1.102 0.000 2.109) 2.380 1.747 ( -0.147 0.000 -1.003) 1.014 1.763 ( -0.680 0.000 0.435) 0.807 1.779 ( 0.935 0.000 0.132) 0.944 1.795 ( -1.507 0.000 -0.568) 1.610 1.815 ( -1.123 0.000 -0.393) 1.190 1.843 ( -1.345 0.000 -0.179) 1.357 1.844 ( -2.152 0.000 0.097) 2.155 1.914 ( -1.149 0.000 3.205) 3.404 1.916 ( -0.117 0.000 2.565) 2.568 1.928 ( 1.277 0.000 0.265) 1.304 1.976 ( 1.266 0.000 -1.938) 2.315 1.988 ( 1.608 0.000 0.908) 1.846 2.001 ( 0.469 0.000 -1.584) 1.652 2.056 ( 0.905 0.000 0.453) 1.012 2.077 ( 0.169 0.000 -1.596) 1.605 2.112 ( -0.053 0.000 1.709) 1.709 2.131 ( -1.644 0.000 0.439) 1.701 2.140 ( -0.011 0.000 1.499) 1.499 2.141 ( -2.099 0.000 -0.285) 2.118 2.199 ( -1.988 0.000 0.337) 2.016 2.238 ( 0.241 0.000 -2.912) 2.922 2.331 ( -1.453 0.000 1.211) 1.892 2.336 ( 1.293 0.000 -1.537) 2.008 2.421 ( -0.907 0.000 1.771) 1.990 2.451 ( -1.006 0.000 -0.768) 1.266 2.717 ( 1.968 0.000 1.124) 2.267 2.717 ( 2.250 0.000 0.277) 2.267 2.806 ( -0.907 0.000 0.894) 1.273 2.807 ( 0.264 0.000 -1.085) 1.117 2.925 ( 0.508 0.000 -0.073) 0.513 2.931 ( 0.814 0.000 -0.459) 0.934 2.996 ( -1.070 0.000 0.584) 1.219 3.006 ( -1.696 0.000 0.005) 1.696 3.229 ( -0.967 0.000 0.396) 1.045 3.256 ( -0.647 0.000 -1.148) 1.317 3.293 ( 1.232 0.000 0.880) 1.514 3.322 ( -0.700 0.000 -0.141) 0.714 3.353 ( 1.219 0.000 1.163) 1.685 3.393 ( -0.593 0.000 0.085) 0.599 3.404 ( -2.167 0.000 0.409) 2.206 3.407 ( -0.046 0.000 -2.186) 2.186 3.598 ( 2.293 0.000 0.602) 2.371 3.654 ( -0.002 0.000 5.799) 5.799 3.747 ( -4.042 0.000 -6.005) 7.239 3.812 ( 1.277 0.000 -9.449) 9.535 3.968 ( 2.047 0.000 -0.798) 2.197 3.988 ( 0.321 0.000 -0.098) 0.335 4.041 ( 3.408 0.000 14.429) 14.827 4.220 ( 6.841 0.000 -6.051) 9.134 4.584 ( -0.232 0.000 0.318) 0.394 4.600 ( -0.139 0.000 -0.653) 0.668 4.999 ( -0.393 0.000 1.795) 1.837 5.031 ( 0.156 0.000 -1.679) 1.686 5.261 ( 0.528 0.000 0.595) 0.795 5.284 ( -0.355 0.000 0.365) 0.510 5.653 ( -0.716 0.000 1.471) 1.636 5.654 ( 0.148 0.000 -0.735) 0.750 5.660 ( -0.346 0.000 1.034) 1.091 5.686 ( 0.338 0.000 -2.003) 2.032 5.727 ( -0.182 0.000 1.294) 1.306 5.749 ( 0.138 0.000 -0.742) 0.754 6.196 ( -0.067 0.000 0.324) 0.331 6.204 ( 0.018 0.000 -0.396) 0.397 6.397 ( 0.016 0.000 -0.026) 0.030 6.398 ( -0.061 0.000 0.003) 0.061 6.704 ( 0.150 0.000 0.317) 0.351 6.712 ( 0.250 0.000 -0.304) 0.393 6.850 ( 0.070 0.000 0.265) 0.274 6.855 ( 0.145 0.000 -0.184) 0.235 8.851 ( -0.195 0.000 1.111) 1.128 8.880 ( -0.048 0.000 -1.162) 1.163 9.019 ( -0.193 0.000 0.289) 0.347 9.023 ( -0.090 0.000 -0.238) 0.255 9.941 ( -0.053 0.000 0.032) 0.062 9.949 ( -0.215 0.000 -0.049) 0.221 10.313 ( 0.079 0.000 0.032) 0.085 10.317 ( -0.164 0.000 0.135) 0.212 10.336 ( -0.043 0.000 0.137) 0.144 10.337 ( -0.009 0.000 -0.090) 0.091 10.579 ( 0.055 0.000 0.090) 0.105 10.583 ( -0.105 0.000 0.118) 0.158 12.912 ( 0.192 0.000 0.118) 0.226 12.918 ( 0.128 0.000 -0.090) 0.156 13.208 ( -0.610 0.000 0.466) 0.768 13.217 ( -0.265 0.000 -1.842) 1.861 13.571 ( -2.745 0.000 4.542) 5.307 13.736 ( -2.153 0.000 -6.590) 6.933 14.229 ( 0.642 0.000 -3.552) 3.610 14.276 ( -8.130 0.000 5.037) 9.564 14.648 ( -0.658 0.000 2.636) 2.717 14.699 ( 0.556 0.000 -2.974) 3.026 15.152 ( -0.629 0.000 1.603) 1.722 15.172 ( 0.255 0.000 -1.194) 1.221 ======================= Grid point 38 (16/32) ======================= q-point: (-0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -9.369 0.000 3.045) 9.851 0.424 ( -8.508 0.000 6.962) 10.994 0.533 ( -2.161 0.000 -6.217) 6.581 0.569 ( -2.056 0.000 3.134) 3.749 0.646 ( 2.523 0.000 0.968) 2.703 0.686 ( -0.738 0.000 0.453) 0.866 0.707 ( 4.020 0.000 -4.839) 6.290 0.721 ( -2.005 0.000 -4.272) 4.719 0.753 ( 2.333 0.000 -2.514) 3.430 0.766 ( 5.723 0.000 0.869) 5.789 0.829 ( -2.325 0.000 -0.402) 2.360 0.884 ( 2.137 0.000 -1.615) 2.679 0.945 ( -5.445 0.000 2.996) 6.215 0.968 ( -3.347 0.000 -1.890) 3.844 1.002 ( -1.338 0.000 1.080) 1.720 1.054 ( -1.317 0.000 2.706) 3.010 1.065 ( -2.341 0.000 0.650) 2.430 1.089 ( 0.767 0.000 2.224) 2.353 1.101 ( 2.346 0.000 -0.923) 2.521 1.123 ( 2.030 0.000 0.495) 2.089 1.130 ( -0.828 0.000 2.207) 2.357 1.180 ( 0.312 0.000 0.440) 0.540 1.224 ( 0.277 0.000 -2.464) 2.480 1.240 ( 1.425 0.000 -1.682) 2.204 1.269 ( -2.515 0.000 -1.284) 2.824 1.288 ( 0.593 0.000 -0.230) 0.636 1.325 ( -2.057 0.000 -1.530) 2.563 1.338 ( 0.383 0.000 0.320) 0.499 1.359 ( -4.922 0.000 0.663) 4.967 1.364 ( 1.404 0.000 -0.003) 1.404 1.370 ( 1.886 0.000 -0.354) 1.918 1.413 ( -1.427 0.000 1.170) 1.845 1.427 ( -0.810 0.000 2.094) 2.245 1.430 ( -0.325 0.000 0.336) 0.468 1.459 ( 0.784 0.000 3.375) 3.465 1.463 ( -0.836 0.000 -2.058) 2.221 1.473 ( -3.033 0.000 -0.925) 3.171 1.488 ( -1.261 0.000 0.676) 1.431 1.533 ( -0.464 0.000 2.040) 2.092 1.534 ( -3.406 0.000 -0.831) 3.506 1.544 ( 0.027 0.000 -2.803) 2.803 1.562 ( 0.728 0.000 -1.688) 1.838 1.577 ( 1.149 0.000 2.737) 2.968 1.598 ( -1.055 0.000 -0.226) 1.078 1.619 ( 1.422 0.000 0.719) 1.593 1.643 ( 0.731 0.000 0.010) 0.731 1.665 ( 3.441 0.000 1.196) 3.643 1.670 ( 0.484 0.000 -4.494) 4.520 1.698 ( 1.227 0.000 -1.662) 2.066 1.708 ( 1.436 0.000 -1.179) 1.858 1.726 ( 1.825 0.000 2.094) 2.778 1.749 ( 1.538 0.000 -0.335) 1.574 1.768 ( -0.380 0.000 1.036) 1.104 1.769 ( 0.196 0.000 -0.136) 0.239 1.798 ( -1.838 0.000 0.587) 1.929 1.814 ( -0.911 0.000 -1.335) 1.616 1.835 ( 4.086 0.000 0.101) 4.087 1.844 ( 2.349 0.000 0.114) 2.352 1.902 ( -1.004 0.000 2.585) 2.773 1.918 ( -0.555 0.000 1.763) 1.848 1.961 ( 1.763 0.000 1.291) 2.185 1.974 ( -0.373 0.000 -2.620) 2.647 1.994 ( -0.871 0.000 -1.082) 1.389 2.007 ( 0.363 0.000 -1.239) 1.291 2.055 ( -1.351 0.000 0.491) 1.437 2.071 ( -0.488 0.000 -1.116) 1.218 2.118 ( -0.469 0.000 1.214) 1.301 2.128 ( 1.359 0.000 0.653) 1.508 2.143 ( 2.825 0.000 0.992) 2.994 2.154 ( 1.323 0.000 -0.649) 1.474 2.176 ( -0.752 0.000 2.038) 2.172 2.235 ( 0.436 0.000 -3.070) 3.101 2.304 ( -1.344 0.000 1.415) 1.951 2.349 ( 0.453 0.000 -0.563) 0.722 2.435 ( 1.404 0.000 1.254) 1.882 2.450 ( 1.345 0.000 -1.266) 1.847 2.720 ( -1.866 0.000 0.238) 1.881 2.734 ( -0.552 0.000 -0.137) 0.569 2.793 ( -0.531 0.000 0.470) 0.709 2.814 ( 0.745 0.000 -0.211) 0.774 2.926 ( -0.496 0.000 0.043) 0.498 2.931 ( -0.638 0.000 -0.879) 1.086 2.987 ( -0.509 0.000 1.072) 1.187 2.990 ( 0.096 0.000 1.393) 1.397 3.231 ( 0.888 0.000 1.004) 1.340 3.248 ( 0.291 0.000 -1.307) 1.339 3.307 ( -1.149 0.000 -0.799) 1.399 3.311 ( 0.579 0.000 1.177) 1.311 3.362 ( -0.173 0.000 2.334) 2.340 3.373 ( -1.341 0.000 -0.929) 1.632 3.395 ( 0.685 0.000 -0.066) 0.688 3.419 ( 1.883 0.000 -1.217) 2.242 3.645 ( -4.479 0.000 -1.439) 4.705 3.658 ( -2.346 0.000 2.415) 3.367 3.662 ( 3.707 0.000 3.344) 4.993 3.793 ( -0.081 0.000 -8.041) 8.041 3.980 ( -0.760 0.000 -1.034) 1.283 3.983 ( -0.145 0.000 -0.575) 0.593 4.076 ( -3.125 0.000 9.663) 10.156 4.288 ( 2.883 0.000 -10.095) 10.499 4.583 ( -0.009 0.000 1.001) 1.001 4.595 ( -0.114 0.000 -0.739) 0.747 4.999 ( -0.275 0.000 1.653) 1.676 5.034 ( 0.613 0.000 -1.626) 1.738 5.273 ( -0.755 0.000 -0.413) 0.860 5.277 ( 0.749 0.000 1.004) 1.253 5.644 ( -0.571 0.000 0.583) 0.816 5.653 ( -0.658 0.000 1.123) 1.301 5.665 ( 0.941 0.000 -0.195) 0.961 5.689 ( 0.558 0.000 -1.684) 1.774 5.731 ( 0.092 0.000 1.163) 1.167 5.750 ( 0.347 0.000 -0.997) 1.056 6.196 ( 0.001 0.000 0.370) 0.370 6.203 ( 0.070 0.000 -0.431) 0.437 6.397 ( -0.032 0.000 -0.032) 0.045 6.398 ( 0.088 0.000 0.005) 0.089 6.706 ( -0.064 0.000 0.319) 0.325 6.713 ( -0.030 0.000 -0.529) 0.529 6.851 ( -0.069 0.000 0.267) 0.276 6.856 ( -0.041 0.000 -0.271) 0.274 8.856 ( 0.206 0.000 1.265) 1.282 8.875 ( 0.028 0.000 -1.303) 1.303 9.018 ( 0.010 0.000 0.260) 0.261 9.024 ( 0.197 0.000 -0.189) 0.273 9.945 ( -0.096 0.000 -0.369) 0.381 9.946 ( 0.503 0.000 0.210) 0.545 10.314 ( -0.129 0.000 0.005) 0.129 10.317 ( 0.222 0.000 0.121) 0.253 10.336 ( 0.002 0.000 0.053) 0.053 10.338 ( 0.118 0.000 -0.076) 0.141 10.581 ( -0.057 0.000 -0.055) 0.079 10.582 ( 0.195 0.000 0.148) 0.245 12.914 ( -0.032 0.000 0.256) 0.258 12.916 ( -0.276 0.000 -0.249) 0.372 13.200 ( -0.336 0.000 0.296) 0.448 13.213 ( 0.343 0.000 -0.630) 0.717 13.562 ( -0.142 0.000 9.445) 9.446 13.676 ( -1.262 0.000 -6.517) 6.638 14.172 ( -4.752 0.000 2.614) 5.424 14.315 ( 7.678 0.000 0.188) 7.680 14.645 ( -0.607 0.000 2.459) 2.533 14.703 ( 0.831 0.000 -2.783) 2.905 15.148 ( -0.317 0.000 1.255) 1.294 15.180 ( 0.956 0.000 -1.095) 1.453 ======================= Grid point 39 (17/32) ======================= q-point: (-0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( -3.598 0.000 13.439) 13.912 0.314 ( -5.930 0.000 13.286) 14.549 0.434 ( -4.524 0.000 -7.783) 9.002 0.479 ( -8.325 0.000 14.108) 16.381 0.655 ( -3.573 0.000 -4.838) 6.014 0.674 ( -1.326 0.000 -2.729) 3.034 0.674 ( -1.527 0.000 -0.156) 1.535 0.714 ( 2.622 0.000 -1.702) 3.126 0.797 ( -1.832 0.000 0.262) 1.850 0.826 ( 2.302 0.000 -1.322) 2.654 0.852 ( 2.626 0.000 0.846) 2.759 0.889 ( 1.878 0.000 1.107) 2.180 0.891 ( -0.264 0.000 -5.796) 5.802 0.952 ( -0.034 0.000 -0.279) 0.281 0.980 ( 1.596 0.000 3.932) 4.243 1.032 ( -0.558 0.000 -0.967) 1.116 1.074 ( 1.360 0.000 4.900) 5.086 1.082 ( -2.619 0.000 1.281) 2.916 1.118 ( 1.089 0.000 1.825) 2.125 1.127 ( -1.179 0.000 -3.215) 3.424 1.135 ( -2.989 0.000 -0.202) 2.996 1.191 ( -2.422 0.000 -5.211) 5.746 1.209 ( -0.574 0.000 -3.574) 3.620 1.220 ( 1.086 0.000 0.044) 1.087 1.243 ( -2.351 0.000 1.744) 2.927 1.249 ( 1.190 0.000 0.983) 1.543 1.291 ( -0.880 0.000 -0.437) 0.983 1.310 ( -0.793 0.000 -0.694) 1.054 1.327 ( -5.219 0.000 0.327) 5.229 1.332 ( 0.951 0.000 -0.527) 1.088 1.377 ( -0.020 0.000 -2.583) 2.583 1.380 ( -2.695 0.000 0.617) 2.765 1.400 ( -1.614 0.000 -3.096) 3.492 1.430 ( -0.457 0.000 0.411) 0.614 1.439 ( 0.033 0.000 0.003) 0.034 1.464 ( -1.751 0.000 -0.237) 1.767 1.476 ( -2.362 0.000 0.452) 2.405 1.478 ( 1.197 0.000 1.505) 1.924 1.503 ( -2.109 0.000 0.928) 2.304 1.508 ( 0.386 0.000 -1.255) 1.313 1.533 ( -1.092 0.000 -0.260) 1.123 1.548 ( 2.123 0.000 3.411) 4.018 1.611 ( 0.719 0.000 -2.725) 2.818 1.613 ( 1.724 0.000 2.124) 2.736 1.654 ( 0.214 0.000 0.436) 0.486 1.654 ( 1.625 0.000 1.061) 1.941 1.682 ( -0.855 0.000 -0.848) 1.204 1.704 ( 1.409 0.000 -1.017) 1.738 1.712 ( 1.962 0.000 -0.323) 1.988 1.720 ( 1.469 0.000 -0.610) 1.591 1.763 ( -0.018 0.000 -1.049) 1.049 1.767 ( -0.292 0.000 0.290) 0.412 1.782 ( 1.939 0.000 0.710) 2.065 1.790 ( 0.023 0.000 1.506) 1.506 1.799 ( 1.660 0.000 1.617) 2.317 1.806 ( 1.910 0.000 0.111) 1.913 1.874 ( -0.103 0.000 0.114) 0.154 1.894 ( 0.174 0.000 1.687) 1.696 1.898 ( 0.788 0.000 1.504) 1.698 1.920 ( 1.431 0.000 -2.374) 2.772 1.962 ( -0.339 0.000 -0.743) 0.817 1.970 ( -0.832 0.000 -1.005) 1.305 2.002 ( 2.288 0.000 0.258) 2.303 2.006 ( 0.419 0.000 -2.326) 2.364 2.031 ( -1.243 0.000 1.873) 2.248 2.054 ( -1.019 0.000 -1.505) 1.818 2.117 ( -0.150 0.000 1.577) 1.584 2.139 ( 0.085 0.000 -1.272) 1.274 2.182 ( 0.128 0.000 3.193) 3.196 2.200 ( 3.240 0.000 -0.477) 3.275 2.202 ( 2.776 0.000 0.092) 2.778 2.234 ( 0.375 0.000 -1.745) 1.785 2.298 ( 0.298 0.000 0.932) 0.978 2.348 ( -0.506 0.000 0.122) 0.521 2.468 ( 1.943 0.000 0.168) 1.951 2.487 ( 2.923 0.000 -1.503) 3.287 2.663 ( -3.907 0.000 -0.057) 3.907 2.693 ( -4.029 0.000 -3.296) 5.205 2.792 ( 0.203 0.000 0.628) 0.660 2.823 ( -0.006 0.000 0.374) 0.374 2.907 ( -1.444 0.000 -0.011) 1.444 2.909 ( -1.075 0.000 -0.022) 1.075 3.008 ( 3.006 0.000 3.613) 4.700 3.009 ( 1.129 0.000 2.778) 2.999 3.253 ( 0.751 0.000 0.655) 0.996 3.257 ( 0.952 0.000 -0.567) 1.108 3.275 ( -2.006 0.000 -1.111) 2.293 3.318 ( -1.215 0.000 0.918) 1.523 3.363 ( 2.117 0.000 -0.937) 2.315 3.384 ( 1.997 0.000 3.376) 3.923 3.410 ( 0.905 0.000 -0.144) 0.917 3.462 ( 2.609 0.000 -0.195) 2.616 3.560 ( -2.937 0.000 -0.796) 3.043 3.619 ( -3.717 0.000 5.216) 6.405 3.715 ( -0.457 0.000 -2.387) 2.431 3.786 ( 3.410 0.000 -1.618) 3.774 3.963 ( -0.404 0.000 -1.376) 1.434 3.965 ( -1.579 0.000 0.543) 1.670 4.013 ( -5.669 0.000 4.319) 7.127 4.185 ( -12.686 0.000 -23.197) 26.439 4.592 ( 0.411 0.000 1.064) 1.140 4.593 ( 0.113 0.000 -0.415) 0.430 5.000 ( -0.146 0.000 1.669) 1.676 5.038 ( 0.432 0.000 -1.920) 1.968 5.259 ( -0.336 0.000 -0.297) 0.449 5.287 ( 0.068 0.000 0.427) 0.432 5.642 ( 0.310 0.000 1.175) 1.215 5.648 ( -0.415 0.000 1.676) 1.727 5.676 ( 0.298 0.000 -0.496) 0.579 5.695 ( 0.698 0.000 -1.576) 1.724 5.734 ( -0.074 0.000 0.821) 0.824 5.755 ( 0.526 0.000 -1.323) 1.424 6.198 ( -0.005 0.000 0.366) 0.366 6.204 ( 0.115 0.000 -0.441) 0.456 6.397 ( 0.039 0.000 -0.003) 0.039 6.399 ( 0.057 0.000 -0.020) 0.061 6.704 ( -0.212 0.000 0.117) 0.242 6.706 ( -0.563 0.000 -0.764) 0.949 6.849 ( -0.162 0.000 0.180) 0.242 6.852 ( -0.180 0.000 -0.365) 0.406 8.863 ( 0.087 0.000 1.093) 1.096 8.875 ( 0.377 0.000 -1.039) 1.105 9.021 ( 0.175 0.000 0.360) 0.400 9.028 ( 0.386 0.000 -0.120) 0.404 9.945 ( 0.239 0.000 -0.068) 0.249 9.956 ( 0.461 0.000 -0.023) 0.462 10.313 ( 0.014 0.000 0.018) 0.023 10.320 ( 0.056 0.000 0.012) 0.058 10.337 ( 0.032 0.000 0.071) 0.078 10.341 ( 0.168 0.000 -0.136) 0.216 10.580 ( 0.013 0.000 -0.101) 0.102 10.586 ( 0.124 0.000 0.037) 0.130 12.909 ( -0.352 0.000 -0.207) 0.408 12.912 ( -0.233 0.000 0.170) 0.288 13.201 ( 0.165 0.000 0.986) 1.000 13.228 ( 1.194 0.000 0.319) 1.236 13.660 ( 1.031 0.000 -2.450) 2.658 13.665 ( 7.363 0.000 13.619) 15.482 14.172 ( 7.332 0.000 11.779) 13.875 14.457 ( 6.679 0.000 1.140) 6.775 14.644 ( -0.338 0.000 2.765) 2.786 14.711 ( 0.939 0.000 -2.426) 2.602 15.149 ( -0.081 0.000 1.273) 1.276 15.194 ( 0.879 0.000 -1.430) 1.679 ======================= Grid point 40 (18/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( -2.415 8.317 7.120) 11.212 0.392 ( 0.053 8.970 8.001) 12.020 0.448 ( 4.241 4.381 -8.820) 10.722 0.545 ( -0.938 -0.276 -6.641) 6.712 0.663 ( -1.223 0.784 0.696) 1.611 0.666 ( -0.993 0.458 -0.070) 1.096 0.704 ( 3.832 9.444 15.181) 18.285 0.739 ( -0.127 0.382 3.389) 3.413 0.815 ( -2.000 3.755 -2.098) 4.744 0.837 ( -0.337 -0.810 -1.439) 1.686 0.874 ( 0.121 3.173 1.643) 3.575 0.901 ( 1.319 0.870 -1.678) 2.305 0.951 ( 1.413 1.611 -2.154) 3.038 0.961 ( 0.305 0.182 0.754) 0.833 1.016 ( -0.953 0.033 0.243) 0.984 1.026 ( 0.085 -1.059 -0.604) 1.222 1.052 ( 2.236 2.209 0.438) 3.174 1.076 ( -0.974 0.983 2.894) 3.207 1.103 ( -0.187 2.658 -1.352) 2.988 1.133 ( -1.226 0.586 -2.506) 2.851 1.150 ( 0.414 1.301 -0.275) 1.393 1.178 ( -2.985 2.832 -5.521) 6.886 1.208 ( 1.471 -0.356 0.917) 1.769 1.225 ( 0.139 -1.011 0.011) 1.021 1.233 ( -1.480 1.148 0.201) 1.884 1.255 ( 1.801 0.034 -1.586) 2.400 1.265 ( 0.571 0.149 0.506) 0.777 1.291 ( -0.805 -2.064 -0.254) 2.230 1.298 ( -0.052 -0.541 0.763) 0.937 1.316 ( 0.668 0.613 -1.282) 1.571 1.350 ( -1.031 -3.707 1.476) 4.121 1.378 ( -1.894 -0.061 -0.682) 2.014 1.386 ( 1.271 -1.131 -1.789) 2.469 1.403 ( -0.855 -0.493 -0.234) 1.014 1.422 ( 0.983 0.012 1.302) 1.632 1.446 ( -0.478 -0.324 -0.303) 0.652 1.456 ( -0.130 1.847 0.450) 1.906 1.467 ( 0.162 -0.011 -0.534) 0.558 1.487 ( -0.424 2.917 -0.610) 3.010 1.503 ( 0.797 -1.177 -2.777) 3.120 1.539 ( -0.076 0.878 1.687) 1.903 1.565 ( -0.558 -1.645 -0.673) 1.863 1.625 ( -0.881 -0.432 0.691) 1.200 1.643 ( 1.996 -0.929 -0.377) 2.234 1.659 ( -0.039 1.670 1.979) 2.589 1.669 ( 1.026 0.867 2.558) 2.889 1.699 ( -0.533 0.215 0.945) 1.106 1.706 ( 1.367 -1.144 -0.015) 1.783 1.726 ( 0.126 -1.914 0.598) 2.010 1.732 ( -0.073 -1.112 0.178) 1.128 1.737 ( 0.792 -1.314 1.123) 1.901 1.766 ( -0.177 1.090 -2.144) 2.412 1.785 ( -0.974 -0.145 -0.652) 1.181 1.787 ( -0.441 -1.022 -0.280) 1.148 1.817 ( -0.804 -1.063 0.485) 1.418 1.834 ( 0.414 -1.656 -0.845) 1.904 1.861 ( -0.093 -0.845 1.967) 2.143 1.872 ( -0.011 0.751 0.018) 0.751 1.894 ( -0.023 -0.579 1.280) 1.405 1.913 ( -0.367 -0.403 1.386) 1.489 1.944 ( 0.569 0.583 -1.818) 1.993 1.974 ( -0.207 -0.266 -2.498) 2.521 2.012 ( -0.330 0.890 -0.109) 0.955 2.030 ( -0.855 1.629 0.593) 1.933 2.035 ( 0.791 -0.021 -0.752) 1.092 2.064 ( 0.451 0.715 -1.105) 1.391 2.117 ( -0.389 0.383 1.828) 1.908 2.158 ( 0.055 1.790 -2.216) 2.849 2.184 ( -1.133 -0.133 2.414) 2.670 2.226 ( 0.929 -0.129 -1.396) 1.682 2.249 ( -0.149 1.088 0.307) 1.140 2.252 ( -0.305 1.144 -0.354) 1.236 2.348 ( 1.280 2.754 1.075) 3.222 2.363 ( -0.781 2.898 -0.501) 3.043 2.513 ( 0.050 1.225 1.293) 1.782 2.540 ( 0.231 2.020 -1.331) 2.430 2.601 ( 1.036 -0.327 0.109) 1.091 2.603 ( -1.870 0.059 0.064) 1.872 2.819 ( 0.622 1.354 1.729) 2.282 2.858 ( -0.861 1.446 -2.412) 2.941 2.896 ( -0.105 0.175 0.532) 0.570 2.904 ( 0.258 0.501 -0.408) 0.696 3.004 ( -0.223 -2.619 2.654) 3.735 3.036 ( 1.425 -3.526 -0.054) 3.804 3.273 ( 0.320 1.441 0.064) 1.477 3.285 ( -0.519 1.774 -0.813) 2.019 3.300 ( -0.586 2.373 0.948) 2.622 3.326 ( 0.634 3.760 -2.000) 4.305 3.376 ( 1.176 -1.337 1.439) 2.290 3.397 ( -1.196 -1.298 -0.801) 1.938 3.465 ( 0.299 -0.234 0.279) 0.471 3.473 ( -0.494 -0.279 -0.771) 0.958 3.557 ( 2.301 0.413 2.211) 3.217 3.598 ( 0.190 -1.255 1.533) 1.990 3.660 ( -0.631 -0.378 0.384) 0.829 3.743 ( -5.101 -0.621 -4.296) 6.698 3.866 ( 4.673 -3.094 0.897) 5.676 3.872 ( -1.855 -3.297 -0.677) 3.843 3.965 ( -0.953 1.402 0.198) 1.706 3.979 ( 0.193 1.162 -0.937) 1.505 4.595 ( 0.067 0.859 1.430) 1.669 4.621 ( 0.101 1.227 -1.337) 1.817 5.042 ( -0.643 1.948 -0.674) 2.160 5.054 ( 0.248 0.752 -1.460) 1.661 5.222 ( 0.181 -3.975 -0.174) 3.983 5.225 ( -0.380 -3.824 -0.476) 3.872 5.642 ( 0.069 -0.348 0.618) 0.713 5.657 ( 0.008 -0.370 -0.353) 0.512 5.666 ( 0.050 0.044 2.012) 2.013 5.711 ( -0.246 0.416 -1.885) 1.946 5.763 ( -0.698 1.872 0.769) 2.141 5.769 ( 1.234 0.431 0.284) 1.337 6.198 ( -0.109 0.030 0.271) 0.293 6.204 ( 0.123 -0.086 -0.333) 0.365 6.399 ( 0.049 0.090 0.116) 0.154 6.401 ( -0.047 0.136 -0.047) 0.152 6.700 ( 0.110 0.193 0.133) 0.259 6.702 ( -0.100 0.145 -0.097) 0.201 6.847 ( -0.070 0.016 0.080) 0.108 6.849 ( 0.051 -0.017 -0.056) 0.077 8.865 ( -0.313 -0.006 0.950) 1.001 8.884 ( 0.320 0.203 -0.958) 1.031 9.043 ( -0.078 1.544 0.381) 1.592 9.049 ( 0.151 1.361 -0.138) 1.376 9.953 ( 0.164 0.101 0.339) 0.390 9.959 ( -0.143 0.020 -0.239) 0.280 10.314 ( 0.155 -0.043 0.114) 0.197 10.317 ( -0.143 -0.164 -0.107) 0.242 10.336 ( 0.019 -0.189 0.179) 0.261 10.340 ( -0.028 -0.235 -0.142) 0.276 10.577 ( 0.117 -0.571 0.071) 0.587 10.578 ( -0.137 -0.665 -0.064) 0.682 12.967 ( 0.170 5.277 0.921) 5.359 12.997 ( -0.194 5.854 -2.696) 6.448 13.246 ( 0.381 2.492 0.945) 2.692 13.272 ( 0.245 2.140 -1.630) 2.701 13.602 ( 0.830 -4.467 7.635) 8.884 13.730 ( -2.163 -2.105 -7.481) 8.067 14.279 ( 3.335 -9.305 10.095) 14.128 14.406 ( -0.605 -9.605 -4.570) 10.654 14.656 ( -0.286 -0.650 2.190) 2.302 14.702 ( 0.310 -2.260 -1.705) 2.847 15.221 ( -0.155 4.619 1.086) 4.748 15.238 ( 0.363 2.895 -0.441) 2.951 ======================= Grid point 41 (19/32) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 6.666 4.839 3.948) 9.135 0.448 ( 4.053 5.296 4.567) 8.083 0.521 ( 4.337 0.908 -4.755) 6.499 0.537 ( 1.330 2.938 -6.868) 7.588 0.652 ( 0.423 0.076 1.643) 1.698 0.682 ( 2.606 2.851 0.367) 3.880 0.737 ( -1.421 -1.026 2.400) 2.971 0.761 ( -2.763 3.530 -1.352) 4.683 0.833 ( 0.761 0.531 -1.467) 1.736 0.843 ( 2.671 4.882 5.589) 7.887 0.866 ( -0.713 2.769 1.503) 3.231 0.923 ( 0.850 4.405 -2.418) 5.096 0.953 ( -1.059 0.751 5.199) 5.358 0.980 ( 1.430 3.566 -2.292) 4.474 1.021 ( 1.610 0.632 -2.429) 2.982 1.024 ( 1.746 -0.906 1.659) 2.573 1.040 ( -1.080 2.540 -2.601) 3.792 1.087 ( 0.578 3.368 -0.939) 3.544 1.091 ( -0.132 1.011 0.265) 1.054 1.126 ( 1.212 1.447 -1.648) 2.506 1.140 ( 0.396 -0.223 0.419) 0.618 1.170 ( 0.735 -0.172 0.306) 0.814 1.192 ( -1.918 0.623 -0.643) 2.117 1.207 ( -1.349 1.053 0.369) 1.751 1.266 ( 2.427 -1.220 -0.368) 2.742 1.270 ( 0.392 -0.309 -0.714) 0.872 1.298 ( 2.201 0.284 -0.078) 2.221 1.312 ( 0.748 -1.217 -1.347) 1.963 1.317 ( 1.555 -1.095 1.772) 2.599 1.326 ( 1.568 -0.131 -0.053) 1.575 1.344 ( 2.527 -0.171 -0.829) 2.665 1.363 ( 0.678 -2.184 2.019) 3.050 1.389 ( -0.265 -2.962 -0.513) 3.018 1.417 ( 0.686 0.347 -0.216) 0.798 1.431 ( -0.015 0.587 0.771) 0.969 1.457 ( 2.306 1.415 0.394) 2.734 1.464 ( 0.576 1.155 -1.686) 2.123 1.482 ( -0.173 -0.509 -0.086) 0.545 1.492 ( 2.270 -1.255 -1.188) 2.853 1.514 ( 1.075 1.121 0.495) 1.630 1.544 ( 0.529 1.122 0.342) 1.287 1.569 ( 0.774 -0.859 -0.156) 1.167 1.599 ( -2.123 0.520 0.824) 2.336 1.626 ( -2.898 -0.212 1.668) 3.350 1.665 ( 0.201 -2.305 -1.389) 2.699 1.680 ( -2.891 -0.493 -0.268) 2.945 1.686 ( -2.426 -0.710 0.758) 2.639 1.704 ( 0.021 0.054 0.971) 0.973 1.716 ( -0.447 -0.225 -0.990) 1.109 1.725 ( -0.248 -0.866 -1.048) 1.382 1.734 ( -0.052 2.321 -1.329) 2.675 1.738 ( -1.051 0.614 0.200) 1.233 1.787 ( -1.990 -2.358 1.460) 3.414 1.790 ( 0.653 -1.463 0.108) 1.606 1.805 ( 0.458 -0.272 0.074) 0.538 1.841 ( -1.091 2.300 0.857) 2.686 1.848 ( 0.081 -1.610 -0.302) 1.640 1.878 ( -1.724 -0.195 -0.048) 1.736 1.883 ( -0.048 0.169 2.363) 2.370 1.918 ( 0.395 -1.744 0.769) 1.947 1.943 ( -0.005 -0.040 -0.675) 0.677 1.966 ( -0.193 0.592 -1.591) 1.709 1.992 ( -0.778 1.464 -0.293) 1.684 2.008 ( -0.911 0.367 -0.519) 1.111 2.052 ( 0.512 1.278 0.235) 1.397 2.064 ( 0.347 -0.839 -1.732) 1.955 2.112 ( -0.854 -0.001 1.736) 1.935 2.152 ( -0.796 0.639 -1.573) 1.875 2.159 ( -1.717 0.641 1.417) 2.316 2.203 ( -2.790 0.783 0.849) 3.020 2.233 ( -0.874 0.545 -0.531) 1.158 2.253 ( 0.395 0.341 -0.091) 0.530 2.333 ( -1.271 2.043 -0.188) 2.413 2.381 ( 0.350 3.506 0.285) 3.535 2.460 ( -2.803 0.489 0.412) 2.875 2.535 ( -1.634 4.171 -0.844) 4.559 2.643 ( 4.467 -1.102 0.170) 4.604 2.657 ( 3.885 0.042 0.797) 3.967 2.818 ( -0.963 0.847 0.449) 1.359 2.842 ( -0.496 1.596 -0.703) 1.813 2.902 ( 0.870 -0.303 0.121) 0.929 2.921 ( 1.028 0.351 -0.110) 1.092 2.997 ( -0.880 -1.667 1.065) 2.165 3.042 ( -0.580 -1.996 -0.941) 2.282 3.260 ( -1.462 0.803 -0.422) 1.720 3.273 ( -0.066 1.883 0.677) 2.002 3.290 ( -0.633 2.006 -0.066) 2.105 3.339 ( -0.739 -0.023 -0.067) 0.743 3.358 ( -0.179 2.026 -0.004) 2.034 3.394 ( 1.186 0.865 0.012) 1.468 3.457 ( -1.660 1.620 -0.923) 2.496 3.467 ( -0.120 0.942 0.582) 1.114 3.581 ( -0.276 -1.178 -2.078) 2.404 3.610 ( 1.291 -0.897 2.170) 2.680 3.707 ( 3.478 -4.055 -0.078) 5.343 3.791 ( 3.519 -3.505 3.951) 6.347 3.810 ( 1.638 -3.170 -3.410) 4.935 3.951 ( 0.277 1.233 1.757) 2.164 3.979 ( 1.992 -0.484 -1.718) 2.674 4.022 ( 6.788 -4.305 -1.246) 8.134 4.599 ( -0.193 0.997 0.947) 1.389 4.617 ( 0.038 1.233 -1.245) 1.753 5.027 ( -0.775 2.014 0.436) 2.201 5.050 ( -0.259 0.641 -0.757) 1.025 5.214 ( -0.301 -4.037 -0.040) 4.048 5.233 ( 0.578 -3.728 0.044) 3.773 5.642 ( -0.266 -0.929 0.544) 1.109 5.652 ( -0.280 -0.788 -0.358) 0.910 5.678 ( 0.301 1.472 2.434) 2.860 5.699 ( -0.244 0.206 -2.173) 2.197 5.743 ( -1.401 0.779 0.137) 1.609 5.781 ( 0.080 1.850 -0.354) 1.885 6.197 ( -0.093 0.025 0.250) 0.268 6.205 ( 0.070 -0.034 -0.315) 0.325 6.399 ( -0.058 0.142 -0.008) 0.153 6.401 ( 0.015 0.187 0.040) 0.192 6.700 ( 0.052 0.050 -0.020) 0.075 6.705 ( 0.287 -0.028 -0.019) 0.289 6.847 ( 0.042 -0.010 0.100) 0.109 6.851 ( 0.184 -0.060 -0.069) 0.205 8.859 ( -0.549 0.200 0.970) 1.132 8.884 ( 0.064 0.056 -1.000) 1.003 9.040 ( -0.349 1.515 0.296) 1.582 9.047 ( -0.310 1.518 -0.234) 1.567 9.950 ( -0.552 0.144 -0.278) 0.635 9.952 ( -0.329 0.025 0.297) 0.444 10.312 ( -0.203 -0.185 -0.087) 0.288 10.316 ( -0.079 -0.134 0.105) 0.188 10.336 ( -0.102 -0.184 0.122) 0.243 10.338 ( -0.091 -0.146 -0.074) 0.187 10.575 ( -0.166 -0.567 -0.059) 0.594 10.578 ( -0.055 -0.604 0.127) 0.619 12.972 ( 0.012 5.128 0.804) 5.191 12.982 ( -0.436 5.845 -1.620) 6.081 13.253 ( 0.032 2.729 0.740) 2.828 13.259 ( -0.710 2.278 -2.202) 3.247 13.606 ( -2.856 -1.943 4.510) 5.681 13.693 ( 0.549 -4.511 -1.611) 4.821 14.282 ( -4.427 -5.103 0.804) 6.803 14.321 ( -5.419 -6.912 -0.656) 8.807 14.648 ( -1.105 -0.702 2.079) 2.457 14.692 ( -0.411 -1.659 -1.973) 2.611 15.207 ( -1.100 4.053 0.613) 4.244 15.232 ( -0.853 3.679 -0.423) 3.801 ======================= Grid point 42 (20/32) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 1.698 0.708 1.418) 2.322 0.531 ( 1.239 1.926 -6.131) 6.545 0.557 ( 4.201 3.014 -3.251) 6.108 0.587 ( 2.866 -0.124 2.160) 3.591 0.652 ( -1.345 4.663 3.645) 6.070 0.677 ( -2.633 1.478 -2.957) 4.226 0.709 ( -0.451 2.010 0.470) 2.113 0.739 ( 0.994 3.600 -0.875) 3.836 0.811 ( -1.781 4.075 -0.527) 4.478 0.841 ( -0.394 3.966 -1.243) 4.175 0.883 ( -1.311 1.886 1.678) 2.845 0.907 ( 1.451 1.374 2.247) 3.007 0.976 ( 0.950 1.223 -0.788) 1.738 0.989 ( -1.844 3.801 -1.665) 4.540 1.022 ( 0.413 -0.345 -0.896) 1.045 1.050 ( 2.447 0.217 -0.427) 2.493 1.080 ( -0.981 1.254 0.875) 1.816 1.099 ( -0.282 2.104 -1.812) 2.791 1.103 ( 0.939 0.705 -2.403) 2.675 1.129 ( -1.068 -0.008 0.184) 1.084 1.139 ( 2.052 -0.059 5.262) 5.648 1.161 ( -0.118 1.016 -0.727) 1.255 1.209 ( 2.401 1.673 -0.386) 2.951 1.225 ( 3.096 1.043 1.851) 3.755 1.271 ( -1.150 1.287 -0.153) 1.733 1.282 ( 0.811 0.681 0.153) 1.070 1.316 ( 1.088 -1.883 -0.700) 2.284 1.341 ( 0.755 0.182 -0.300) 0.833 1.350 ( -0.995 -0.405 0.831) 1.358 1.357 ( 2.915 -0.315 -1.409) 3.253 1.375 ( 1.948 -1.883 0.461) 2.748 1.397 ( 1.516 -1.096 0.580) 1.959 1.402 ( 1.114 -1.282 1.446) 2.231 1.441 ( 1.744 1.612 1.700) 2.921 1.464 ( 3.910 -0.797 -1.359) 4.215 1.469 ( -0.530 -0.164 -0.354) 0.658 1.485 ( 0.557 -1.668 0.453) 1.816 1.498 ( -0.785 0.218 1.646) 1.836 1.511 ( 1.308 2.120 0.831) 2.626 1.514 ( 0.063 -2.481 -2.741) 3.698 1.538 ( -2.031 1.628 1.053) 2.808 1.570 ( -2.074 -0.621 1.205) 2.478 1.581 ( 0.804 -0.644 -1.502) 1.821 1.587 ( -0.983 -0.652 -0.138) 1.188 1.614 ( -2.029 -0.250 -0.435) 2.090 1.654 ( -0.497 -1.554 -2.170) 2.715 1.669 ( -3.090 -1.207 -0.249) 3.327 1.681 ( -0.418 1.207 1.092) 1.680 1.688 ( 0.460 0.643 -0.044) 0.792 1.701 ( -1.166 -0.855 -2.811) 3.161 1.724 ( -0.846 -0.617 0.178) 1.062 1.736 ( -2.737 0.840 1.064) 3.054 1.763 ( 1.368 0.672 0.348) 1.563 1.781 ( -1.169 0.058 0.033) 1.171 1.807 ( -0.232 -0.852 -0.857) 1.230 1.811 ( -2.630 0.831 -0.086) 2.759 1.847 ( 0.262 0.302 1.997) 2.036 1.872 ( 0.630 1.326 0.764) 1.655 1.883 ( 0.096 -0.818 1.727) 1.913 1.908 ( -1.239 -0.841 -0.328) 1.532 1.957 ( 1.305 0.472 1.121) 1.784 1.977 ( 1.438 -0.283 0.334) 1.503 1.997 ( 0.440 1.223 -1.355) 1.877 2.004 ( 1.016 -1.838 -0.668) 2.203 2.044 ( -0.820 1.345 -1.745) 2.350 2.065 ( -0.375 -1.385 -2.222) 2.645 2.104 ( -0.124 -1.339 1.302) 1.872 2.113 ( -1.389 -1.046 -0.102) 1.742 2.148 ( -1.421 1.079 1.301) 2.209 2.165 ( -0.672 2.308 1.217) 2.694 2.220 ( -0.564 1.434 0.852) 1.761 2.256 ( -0.009 0.769 -1.323) 1.531 2.325 ( 0.560 0.912 0.294) 1.110 2.350 ( -2.662 1.206 0.568) 2.977 2.456 ( 1.313 2.939 0.079) 3.220 2.496 ( -2.117 4.148 -1.017) 4.767 2.712 ( 2.537 -0.303 0.695) 2.648 2.722 ( 2.439 0.429 0.854) 2.620 2.801 ( -0.946 -0.230 0.299) 1.018 2.824 ( -1.044 0.536 -1.156) 1.648 2.917 ( 0.468 -0.697 0.332) 0.903 2.931 ( 0.216 -0.350 -0.418) 0.587 2.989 ( -0.322 -0.134 0.834) 0.904 3.023 ( -0.797 0.516 -1.321) 1.627 3.241 ( -0.503 1.796 0.577) 1.953 3.271 ( -0.712 1.082 -1.206) 1.770 3.287 ( 0.691 0.402 1.460) 1.665 3.321 ( -0.625 -0.125 -0.322) 0.714 3.371 ( 0.461 1.904 1.383) 2.398 3.416 ( -0.136 2.603 -1.585) 3.051 3.433 ( 1.044 2.913 -0.588) 3.149 3.459 ( -1.034 3.159 0.476) 3.358 3.587 ( 1.768 -0.922 0.056) 1.995 3.627 ( -0.495 -3.230 3.033) 4.459 3.708 ( -2.892 -2.594 -2.028) 4.382 3.769 ( 1.032 -3.435 -7.435) 8.255 3.936 ( 3.106 -5.997 6.329) 9.256 3.979 ( 2.072 -1.185 5.051) 5.587 3.994 ( 0.441 0.330 -0.859) 1.021 4.123 ( 4.248 -8.439 -4.344) 10.399 4.595 ( -0.387 1.034 0.602) 1.257 4.614 ( 0.075 1.133 -1.270) 1.704 5.021 ( -0.165 1.842 1.062) 2.133 5.043 ( -0.170 0.859 -0.554) 1.036 5.216 ( 0.354 -3.930 0.823) 4.031 5.239 ( 0.126 -3.700 -0.304) 3.715 5.641 ( 0.031 -0.845 0.657) 1.071 5.646 ( -0.168 -0.792 -0.061) 0.812 5.680 ( -0.872 1.604 0.726) 1.964 5.691 ( 0.077 0.165 -1.844) 1.853 5.732 ( 0.241 0.458 1.331) 1.428 5.775 ( -0.409 1.981 -0.974) 2.245 6.196 ( -0.027 0.061 0.291) 0.299 6.204 ( 0.000 -0.003 -0.353) 0.353 6.399 ( 0.055 0.210 -0.002) 0.217 6.401 ( -0.081 0.248 0.005) 0.261 6.703 ( 0.123 -0.101 0.174) 0.236 6.708 ( 0.091 -0.277 -0.160) 0.332 6.849 ( 0.068 -0.056 0.182) 0.202 6.854 ( 0.083 -0.145 -0.147) 0.222 8.855 ( -0.261 0.278 1.137) 1.200 8.881 ( 0.003 0.041 -1.187) 1.188 9.036 ( -0.185 1.489 0.275) 1.526 9.041 ( -0.174 1.560 -0.238) 1.588 9.943 ( -0.104 0.170 -0.079) 0.215 9.947 ( -0.310 -0.107 0.065) 0.334 10.310 ( 0.043 -0.250 -0.029) 0.256 10.313 ( -0.236 -0.279 0.066) 0.372 10.335 ( -0.018 -0.130 0.116) 0.175 10.336 ( -0.032 -0.109 -0.044) 0.121 10.573 ( 0.029 -0.551 0.077) 0.558 10.576 ( -0.102 -0.593 0.061) 0.605 12.972 ( -0.295 4.758 0.335) 4.778 12.975 ( 0.187 5.485 -0.842) 5.553 13.241 ( -0.515 2.134 -1.354) 2.579 13.250 ( -0.312 2.664 -0.756) 2.787 13.574 ( -1.916 0.235 5.238) 5.582 13.690 ( -0.478 -4.074 -3.136) 5.163 14.216 ( -0.892 -0.805 -1.638) 2.032 14.239 ( -3.849 -2.576 1.276) 4.804 14.639 ( -0.521 -0.925 1.984) 2.251 14.682 ( 0.062 -1.739 -2.194) 2.800 15.196 ( -0.330 3.853 0.828) 3.954 15.216 ( -0.502 3.614 -0.643) 3.705 ======================= Grid point 43 (21/32) ======================= q-point: (-0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -5.066 1.792 2.833) 6.075 0.470 ( -4.724 8.074 0.697) 9.381 0.547 ( -3.374 1.222 -5.753) 6.780 0.614 ( 2.564 1.545 -1.318) 3.271 0.657 ( -0.680 3.249 3.849) 5.083 0.695 ( -0.059 -0.038 -2.034) 2.035 0.704 ( 0.783 1.903 1.278) 2.422 0.772 ( 3.710 2.727 -0.239) 4.611 0.791 ( -1.624 3.814 -0.785) 4.219 0.833 ( 1.355 5.166 -2.745) 6.004 0.889 ( 0.821 2.189 3.526) 4.231 0.921 ( -1.762 0.257 1.220) 2.159 0.936 ( -0.779 2.799 -3.567) 4.601 0.970 ( -3.209 2.493 1.301) 4.267 1.018 ( -1.945 1.712 2.115) 3.345 1.049 ( -1.987 0.747 1.869) 2.828 1.057 ( -1.972 0.190 -1.228) 2.331 1.087 ( 0.329 -1.285 0.090) 1.329 1.094 ( -0.516 0.747 -1.729) 1.953 1.132 ( 2.435 0.933 0.664) 2.691 1.158 ( 0.262 1.880 1.626) 2.499 1.179 ( 1.628 -0.302 -1.617) 2.314 1.221 ( -0.986 1.039 -0.761) 1.622 1.251 ( -0.562 0.181 0.413) 0.721 1.279 ( 0.478 -0.828 -0.502) 1.080 1.292 ( -1.272 1.166 -1.303) 2.162 1.312 ( -0.697 0.258 -0.601) 0.956 1.342 ( -0.638 -1.113 -0.026) 1.283 1.354 ( 0.528 -0.117 0.081) 0.547 1.371 ( -1.475 -0.427 -0.468) 1.606 1.387 ( -3.443 0.385 -0.659) 3.526 1.394 ( -1.469 -2.687 0.830) 3.172 1.417 ( 1.409 -1.202 0.314) 1.879 1.433 ( -2.348 0.436 0.859) 2.538 1.442 ( 0.918 0.227 2.692) 2.853 1.472 ( -1.155 -1.453 -0.998) 2.108 1.479 ( -3.070 -0.003 -0.060) 3.070 1.498 ( 1.228 0.195 0.023) 1.243 1.517 ( 0.055 1.742 -0.246) 1.760 1.525 ( -2.450 -0.179 -0.305) 2.476 1.545 ( 0.707 -0.138 -1.719) 1.864 1.558 ( 1.555 -0.779 0.989) 2.001 1.571 ( 2.788 -0.666 0.484) 2.907 1.590 ( -1.947 1.702 -0.326) 2.607 1.621 ( 1.065 0.623 -1.687) 2.090 1.631 ( 2.596 -2.316 1.974) 4.000 1.651 ( -1.516 -0.817 0.586) 1.819 1.671 ( 0.659 -3.227 -1.231) 3.516 1.688 ( 0.704 1.488 0.794) 1.827 1.699 ( 1.626 -0.670 0.073) 1.760 1.726 ( 1.258 0.938 -0.740) 1.735 1.745 ( 0.281 -0.403 -0.988) 1.103 1.758 ( 0.060 -0.181 1.395) 1.408 1.784 ( 0.186 0.582 0.219) 0.649 1.799 ( 2.220 0.546 0.179) 2.293 1.812 ( 1.302 0.100 -0.424) 1.373 1.851 ( 0.036 0.677 0.943) 1.162 1.875 ( -0.687 0.480 0.236) 0.871 1.888 ( -0.799 -1.068 0.439) 1.404 1.906 ( 0.757 -0.007 2.142) 2.272 1.960 ( -0.836 0.081 -1.054) 1.348 1.988 ( 0.535 -0.720 -0.682) 1.127 2.013 ( -0.684 -0.019 -0.988) 1.202 2.016 ( 1.091 0.602 0.165) 1.257 2.030 ( 0.236 -0.481 -0.640) 0.835 2.043 ( -0.040 -0.505 -2.867) 2.911 2.114 ( 0.441 -0.562 0.118) 0.724 2.120 ( 2.203 -1.920 -0.798) 3.029 2.149 ( 1.239 1.725 2.224) 3.076 2.171 ( 0.662 1.936 1.232) 2.389 2.216 ( -0.292 2.423 1.209) 2.723 2.252 ( 0.297 0.855 -1.757) 1.976 2.313 ( -1.027 1.268 1.135) 1.988 2.359 ( 2.368 0.663 -0.001) 2.459 2.449 ( -1.678 2.963 0.442) 3.434 2.496 ( 2.191 3.592 -0.998) 4.324 2.723 ( -2.145 0.271 0.430) 2.204 2.726 ( -2.038 -0.207 0.110) 2.052 2.790 ( -0.082 -0.279 0.683) 0.743 2.827 ( 2.041 0.036 -0.962) 2.257 2.919 ( -0.475 -1.114 0.385) 1.270 2.929 ( -0.192 -0.196 -0.518) 0.586 2.987 ( -0.354 0.457 1.640) 1.739 3.008 ( -0.446 1.020 -0.978) 1.482 3.250 ( 1.186 2.214 0.873) 2.659 3.259 ( 0.020 1.048 -1.227) 1.614 3.304 ( 0.547 -0.337 1.389) 1.531 3.310 ( -0.411 0.626 -0.684) 1.014 3.380 ( -0.023 1.936 1.213) 2.285 3.407 ( 0.459 2.216 -1.370) 2.645 3.430 ( -1.914 3.840 -0.292) 4.301 3.465 ( 1.649 3.326 -0.033) 3.712 3.601 ( -2.959 -4.506 -0.717) 5.438 3.633 ( 0.407 -1.800 1.807) 2.582 3.656 ( -0.140 -0.269 2.635) 2.652 3.761 ( 0.356 -2.872 -6.288) 6.922 3.961 ( -0.602 -2.795 2.445) 3.762 3.989 ( -0.449 0.373 -1.431) 1.545 4.017 ( -1.002 -3.940 6.440) 7.616 4.129 ( -2.239 -11.699 -6.717) 13.675 4.591 ( -0.328 0.907 0.896) 1.316 4.614 ( 0.384 1.218 -1.214) 1.762 5.028 ( 0.640 2.017 0.860) 2.284 5.043 ( 0.411 0.910 -0.872) 1.326 5.226 ( 0.315 -4.395 0.964) 4.511 5.235 ( -0.260 -3.359 -0.883) 3.483 5.640 ( -0.151 -0.394 0.381) 0.569 5.652 ( 0.366 -0.854 -0.101) 0.934 5.665 ( -0.575 0.576 0.670) 1.054 5.692 ( 0.586 0.072 -0.921) 1.094 5.749 ( 0.753 1.644 1.676) 2.466 5.762 ( -0.547 1.115 -1.542) 1.980 6.197 ( -0.005 0.078 0.334) 0.343 6.203 ( 0.036 -0.023 -0.381) 0.383 6.399 ( -0.089 0.209 -0.012) 0.227 6.400 ( 0.090 0.242 0.029) 0.260 6.704 ( -0.041 -0.137 0.186) 0.234 6.708 ( -0.080 -0.341 -0.247) 0.429 6.850 ( -0.050 -0.068 0.198) 0.215 6.853 ( -0.075 -0.171 -0.188) 0.265 8.857 ( 0.094 0.141 1.213) 1.224 8.878 ( 0.185 0.197 -1.270) 1.298 9.035 ( 0.018 1.496 0.286) 1.523 9.041 ( 0.217 1.526 -0.191) 1.553 9.943 ( -0.046 -0.060 -0.115) 0.138 9.947 ( 0.465 0.053 0.079) 0.474 10.310 ( -0.093 -0.271 0.015) 0.287 10.313 ( 0.247 -0.287 0.036) 0.381 10.335 ( -0.043 -0.136 0.091) 0.169 10.337 ( 0.107 -0.132 -0.046) 0.176 10.575 ( -0.049 -0.581 -0.044) 0.585 10.575 ( 0.154 -0.611 0.127) 0.643 12.966 ( -0.339 4.758 0.162) 4.773 12.983 ( 0.931 5.369 -0.884) 5.520 13.237 ( 0.265 1.827 0.016) 1.846 13.242 ( 0.037 2.647 -1.369) 2.981 13.566 ( -1.378 0.247 7.184) 7.319 13.683 ( 2.003 -0.318 -3.916) 4.410 14.164 ( -3.280 -0.164 2.086) 3.891 14.270 ( 5.001 -3.061 -0.977) 5.944 14.641 ( 0.027 -0.683 1.875) 1.996 14.680 ( 0.556 -2.096 -2.128) 3.038 15.197 ( 0.086 4.157 0.829) 4.240 15.215 ( 0.660 3.162 -0.662) 3.297 ======================= Grid point 44 (22/32) ======================= q-point: (-0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( -5.093 4.497 6.594) 9.468 0.397 ( -3.320 10.742 4.692) 12.183 0.471 ( -2.421 3.732 -6.478) 7.858 0.604 ( -1.943 1.840 -3.012) 4.029 0.653 ( -3.683 5.498 6.885) 9.550 0.668 ( -0.400 -0.484 0.780) 1.002 0.706 ( -1.233 1.930 1.243) 2.606 0.752 ( -1.796 2.842 -0.245) 3.371 0.832 ( 0.972 4.683 -0.476) 4.806 0.859 ( -1.198 2.598 1.694) 3.325 0.878 ( 1.714 0.244 -0.017) 1.731 0.881 ( -1.463 -2.266 -2.460) 3.650 0.914 ( 0.613 5.137 0.965) 5.263 0.966 ( 0.503 1.732 0.100) 1.806 1.004 ( 1.035 1.120 1.623) 2.227 1.030 ( -0.247 0.278 -0.635) 0.736 1.035 ( -0.825 0.328 1.433) 1.685 1.081 ( -0.889 0.114 0.458) 1.006 1.101 ( 0.752 -0.371 -1.345) 1.585 1.158 ( -0.577 0.294 -0.488) 0.811 1.163 ( -0.110 1.174 0.528) 1.292 1.199 ( 0.124 -1.107 -0.941) 1.458 1.202 ( -0.510 0.508 0.466) 0.857 1.228 ( -0.590 1.205 -3.341) 3.601 1.243 ( -1.162 -0.253 -0.365) 1.244 1.261 ( -1.188 1.196 0.530) 1.767 1.310 ( -3.083 0.318 -1.660) 3.516 1.314 ( -2.385 -0.324 0.668) 2.498 1.324 ( -1.694 2.190 -1.369) 3.089 1.334 ( 0.736 0.239 -0.198) 0.799 1.344 ( -1.584 -1.229 -0.665) 2.112 1.374 ( -0.699 -2.907 -0.105) 2.992 1.399 ( -1.208 0.199 -0.374) 1.281 1.420 ( -0.565 0.526 -1.651) 1.823 1.432 ( -1.480 -3.361 1.894) 4.132 1.454 ( 0.685 0.447 -1.058) 1.338 1.476 ( -0.890 -1.913 -2.273) 3.102 1.482 ( -2.145 -0.220 0.410) 2.195 1.504 ( 0.152 0.130 -1.789) 1.800 1.511 ( -1.644 1.465 0.922) 2.388 1.532 ( -0.882 1.690 1.393) 2.362 1.581 ( 1.838 -0.216 -0.794) 2.013 1.585 ( 1.211 0.796 1.346) 1.978 1.611 ( 1.616 1.074 1.718) 2.592 1.638 ( 0.621 -0.736 1.411) 1.709 1.657 ( 1.381 -0.782 0.222) 1.602 1.680 ( 1.030 -1.081 1.581) 2.175 1.700 ( 2.108 -2.250 0.851) 3.199 1.712 ( 0.149 0.451 1.661) 1.728 1.716 ( -0.224 -0.208 -0.810) 0.866 1.724 ( 1.431 -1.619 -1.162) 2.453 1.752 ( 0.491 -0.583 -0.254) 0.803 1.792 ( 1.634 -0.564 0.619) 1.836 1.797 ( 0.958 0.735 0.324) 1.250 1.821 ( -0.494 1.880 -1.876) 2.701 1.833 ( 0.438 0.038 1.186) 1.264 1.854 ( 0.104 -0.680 -0.536) 0.872 1.862 ( 0.313 -1.193 1.153) 1.689 1.889 ( 0.193 -1.944 1.321) 2.359 1.913 ( -0.218 0.043 1.948) 1.960 1.952 ( -0.140 0.283 -2.971) 2.987 1.981 ( -0.399 -0.363 -1.195) 1.311 2.009 ( 0.724 -0.127 -0.356) 0.817 2.022 ( 0.273 -0.274 -1.766) 1.808 2.036 ( 0.725 2.216 -0.785) 2.460 2.053 ( 0.783 0.688 0.080) 1.045 2.117 ( -0.239 0.198 1.581) 1.612 2.161 ( 0.717 1.230 -1.724) 2.236 2.178 ( 2.319 -0.924 0.522) 2.551 2.196 ( 1.159 0.928 0.317) 1.518 2.226 ( 1.508 1.711 0.350) 2.307 2.256 ( 0.320 1.148 -0.487) 1.288 2.317 ( 1.120 2.230 0.921) 2.660 2.383 ( -0.543 3.349 0.139) 3.395 2.455 ( 2.817 -0.270 0.727) 2.922 2.533 ( 1.895 3.666 -0.688) 4.184 2.655 ( -4.641 -1.490 -0.692) 4.923 2.667 ( -4.144 -0.226 0.125) 4.152 2.800 ( 0.738 0.686 0.883) 1.340 2.862 ( 1.544 0.831 -1.413) 2.252 2.903 ( -1.099 -0.394 -0.013) 1.168 2.919 ( -0.996 0.402 0.059) 1.076 2.992 ( 0.235 -1.215 2.911) 3.163 3.007 ( 0.866 -0.180 0.246) 0.918 3.264 ( 0.687 0.807 -0.666) 1.252 3.279 ( 1.210 3.088 0.206) 3.323 3.302 ( 0.071 1.718 -1.223) 2.111 3.321 ( 0.809 -0.276 1.613) 1.825 3.371 ( -1.304 2.530 -1.089) 3.048 3.397 ( 0.015 -0.064 0.020) 0.068 3.439 ( 2.315 2.882 0.637) 3.751 3.480 ( -0.162 0.516 -0.915) 1.063 3.553 ( -1.400 -0.303 0.491) 1.514 3.601 ( -2.634 -0.941 4.397) 5.211 3.688 ( -0.090 -2.614 -1.953) 3.264 3.771 ( 3.289 -1.372 -0.426) 3.589 3.933 ( -4.287 -4.426 2.475) 6.641 3.960 ( -6.474 -7.014 -6.404) 11.494 3.982 ( -3.295 -1.503 -0.343) 3.638 4.006 ( -3.736 -1.957 -1.913) 4.632 4.590 ( -0.065 0.809 1.331) 1.559 4.619 ( 0.481 1.127 -1.135) 1.670 5.045 ( 0.900 1.829 -0.414) 2.080 5.048 ( 0.444 0.996 -1.248) 1.658 5.224 ( -0.323 -3.481 -1.045) 3.649 5.232 ( -0.127 -4.140 0.152) 4.144 5.639 ( 0.050 0.108 -0.106) 0.160 5.652 ( -0.026 0.006 0.886) 0.886 5.666 ( -0.013 -0.682 0.352) 0.768 5.707 ( 1.060 0.777 0.006) 1.315 5.752 ( 0.213 -0.281 -1.092) 1.147 5.763 ( 0.249 2.185 1.310) 2.559 6.198 ( -0.019 0.040 0.305) 0.308 6.203 ( 0.072 -0.063 -0.345) 0.358 6.398 ( 0.018 0.119 0.048) 0.130 6.401 ( 0.017 0.193 0.017) 0.194 6.701 ( -0.244 -0.093 -0.114) 0.285 6.705 ( -0.169 0.006 0.003) 0.170 6.849 ( -0.111 -0.046 0.087) 0.149 6.850 ( -0.136 -0.089 -0.097) 0.189 8.863 ( 0.094 -0.018 1.102) 1.106 8.880 ( 0.390 0.313 -1.127) 1.233 9.039 ( 0.318 1.482 0.327) 1.551 9.045 ( 0.267 1.540 -0.062) 1.564 9.946 ( 0.372 0.156 0.104) 0.416 9.956 ( 0.462 -0.017 -0.048) 0.465 10.310 ( 0.159 -0.115 0.045) 0.201 10.317 ( 0.122 -0.223 0.007) 0.254 10.335 ( 0.042 -0.170 0.104) 0.204 10.339 ( 0.106 -0.182 -0.085) 0.227 10.575 ( 0.062 -0.531 -0.055) 0.537 10.578 ( 0.096 -0.679 0.051) 0.688 12.963 ( -0.036 5.068 0.505) 5.093 12.998 ( 0.960 5.504 -2.197) 6.003 13.238 ( 0.217 2.254 -0.213) 2.274 13.257 ( 1.345 1.982 0.182) 2.403 13.570 ( -0.244 -2.368 6.509) 6.931 13.739 ( 3.809 -0.266 -3.795) 5.383 14.160 ( 2.681 -0.337 7.768) 8.224 14.364 ( 5.035 -6.718 -1.323) 8.499 14.649 ( 0.242 -0.505 1.420) 1.526 14.690 ( 1.114 -2.133 -1.412) 2.790 15.206 ( 0.750 4.505 0.643) 4.612 15.229 ( 0.807 3.059 -0.196) 3.170 ======================= Grid point 45 (23/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -1.007 8.985 3.879) 9.838 0.548 ( 1.141 5.008 -2.455) 5.693 0.574 ( -0.215 5.340 -1.003) 5.437 0.580 ( 0.160 4.796 -2.801) 5.556 0.656 ( -0.085 -0.425 2.728) 2.762 0.680 ( -0.468 0.170 0.074) 0.503 0.754 ( 3.489 0.112 1.031) 3.639 0.757 ( -3.722 -0.279 -0.921) 3.844 0.797 ( 1.536 -0.602 -0.141) 1.656 0.855 ( -1.087 0.156 -5.213) 5.327 0.926 ( -1.022 0.720 0.911) 1.547 0.957 ( 1.926 -0.630 0.848) 2.196 0.971 ( 0.768 0.835 1.076) 1.564 0.988 ( 0.997 0.062 2.334) 2.538 1.032 ( 0.128 2.299 0.512) 2.359 1.054 ( -0.099 3.100 0.065) 3.103 1.092 ( -1.458 1.491 3.766) 4.305 1.118 ( -1.485 2.875 1.131) 3.428 1.128 ( 1.764 0.804 0.918) 2.145 1.141 ( -0.315 0.921 -0.447) 1.071 1.157 ( -0.030 0.703 2.209) 2.318 1.189 ( 0.381 -1.056 -0.184) 1.138 1.213 ( -0.312 0.017 -1.275) 1.313 1.232 ( -1.132 -0.714 -0.967) 1.651 1.236 ( 0.411 0.250 -1.190) 1.283 1.247 ( -0.236 -1.735 1.720) 2.454 1.252 ( 0.816 0.136 -0.344) 0.896 1.290 ( 0.765 0.593 0.512) 1.095 1.301 ( -0.348 0.011 0.334) 0.482 1.331 ( -0.919 0.119 -1.707) 1.942 1.340 ( -0.129 1.662 -0.488) 1.737 1.342 ( -0.625 -1.901 -2.168) 2.950 1.366 ( -1.098 -0.301 -4.408) 4.553 1.389 ( 0.362 2.573 -3.011) 3.977 1.437 ( 1.765 1.710 0.884) 2.611 1.443 ( -0.058 0.645 -0.124) 0.659 1.482 ( -0.356 0.796 2.705) 2.842 1.506 ( -0.482 2.747 -0.193) 2.796 1.518 ( 1.662 1.923 1.060) 2.754 1.538 ( -0.264 0.279 0.594) 0.707 1.544 ( -1.183 0.524 0.883) 1.566 1.562 ( 0.387 0.428 -1.250) 1.377 1.602 ( 0.059 -1.496 0.363) 1.540 1.613 ( 0.758 -1.936 -1.864) 2.792 1.631 ( -0.756 -2.977 2.511) 3.967 1.654 ( -0.117 -1.768 -0.039) 1.772 1.664 ( -0.212 -2.247 1.562) 2.745 1.683 ( 1.089 -1.525 -0.570) 1.959 1.696 ( 0.280 -1.788 0.947) 2.042 1.715 ( -1.066 -0.757 -0.961) 1.622 1.750 ( 1.064 -1.107 0.399) 1.586 1.755 ( -1.060 -0.768 -0.251) 1.332 1.775 ( 1.301 2.262 2.855) 3.868 1.786 ( 1.445 -0.801 -0.216) 1.666 1.786 ( -0.887 0.377 -0.189) 0.983 1.836 ( -0.242 0.700 -0.572) 0.935 1.853 ( -0.607 -0.937 0.823) 1.387 1.871 ( -0.627 -0.395 0.181) 0.763 1.906 ( -0.332 -0.239 0.503) 0.648 1.911 ( 0.857 0.782 0.371) 1.218 1.951 ( 0.049 0.449 0.226) 0.505 1.974 ( 0.217 0.594 -1.574) 1.696 2.028 ( 1.382 -0.064 -0.618) 1.515 2.037 ( -0.945 0.501 -0.593) 1.223 2.058 ( -1.039 0.991 -0.239) 1.456 2.080 ( 0.313 1.623 -1.721) 2.386 2.123 ( -0.642 -0.058 2.247) 2.337 2.171 ( 0.523 -0.575 -2.346) 2.471 2.194 ( -0.902 0.808 2.965) 3.203 2.233 ( 0.667 0.882 -1.287) 1.697 2.254 ( -0.054 -0.582 0.464) 0.746 2.272 ( -0.588 0.058 -1.317) 1.443 2.417 ( -0.286 4.082 1.105) 4.239 2.432 ( 0.186 3.782 -0.442) 3.812 2.523 ( 0.930 -0.380 1.086) 1.479 2.544 ( -0.871 -1.759 -0.985) 2.196 2.619 ( 0.154 2.248 0.363) 2.282 2.627 ( -0.249 1.831 -0.450) 1.902 2.836 ( 0.876 0.245 1.195) 1.502 2.851 ( -0.145 -1.272 -0.140) 1.288 2.902 ( -0.528 0.512 0.640) 0.975 2.914 ( 0.317 0.301 -0.627) 0.764 2.971 ( -0.065 -0.620 0.246) 0.670 2.990 ( 0.204 -1.472 -1.526) 2.130 3.300 ( 0.538 1.162 0.130) 1.287 3.307 ( -1.314 0.845 -0.479) 1.634 3.347 ( 0.524 1.115 0.659) 1.397 3.363 ( 0.945 -0.087 -0.238) 0.978 3.382 ( -0.928 1.462 0.001) 1.732 3.389 ( -0.153 0.481 -0.302) 0.588 3.479 ( -0.110 1.372 -0.126) 1.383 3.496 ( 0.260 3.427 -1.718) 3.843 3.571 ( 1.577 0.760 0.929) 1.982 3.577 ( -0.887 -1.101 1.855) 2.333 3.647 ( -0.041 -0.747 1.931) 2.071 3.718 ( -1.929 -2.205 -3.739) 4.750 3.794 ( -1.674 -3.493 0.139) 3.876 3.804 ( 2.992 -3.309 0.170) 4.465 3.990 ( -0.389 1.037 -0.166) 1.120 3.997 ( 0.047 0.631 -0.736) 0.971 4.620 ( 0.083 1.477 1.309) 1.975 4.641 ( 0.167 0.721 -0.804) 1.093 5.055 ( -0.205 -0.499 -0.215) 0.581 5.063 ( -0.378 -0.056 -1.020) 1.090 5.148 ( 0.102 -1.927 1.217) 2.282 5.174 ( 0.055 -1.871 -1.479) 2.385 5.639 ( -0.505 -0.091 -0.201) 0.551 5.644 ( -0.047 -0.386 -0.440) 0.587 5.684 ( 1.142 1.466 2.039) 2.758 5.725 ( -1.087 1.113 -1.651) 2.268 5.759 ( 2.149 -1.442 1.862) 3.188 5.778 ( -1.368 -0.467 -0.267) 1.470 6.198 ( -0.083 0.039 0.162) 0.186 6.202 ( 0.077 -0.122 -0.158) 0.214 6.401 ( 0.045 0.053 0.112) 0.132 6.402 ( -0.054 0.009 -0.060) 0.082 6.704 ( 0.046 0.207 0.062) 0.221 6.705 ( -0.042 0.145 -0.051) 0.159 6.848 ( -0.040 0.022 0.037) 0.059 6.849 ( 0.040 -0.015 -0.033) 0.054 8.866 ( -0.172 0.245 0.756) 0.813 8.883 ( 0.177 -0.303 -0.900) 0.966 9.072 ( -0.010 1.247 0.330) 1.290 9.076 ( 0.040 1.117 -0.086) 1.121 9.956 ( 0.064 0.164 0.203) 0.269 9.959 ( -0.049 0.005 -0.129) 0.138 10.314 ( 0.152 -0.042 0.001) 0.158 10.314 ( -0.145 -0.070 -0.021) 0.162 10.332 ( 0.008 -0.209 0.147) 0.255 10.334 ( -0.025 -0.286 -0.056) 0.293 10.564 ( -0.067 -0.600 0.004) 0.604 10.564 ( 0.054 -0.567 -0.002) 0.570 13.069 ( 0.094 4.377 0.772) 4.446 13.091 ( 0.103 3.422 -1.557) 3.761 13.279 ( 0.518 0.890 1.127) 1.526 13.292 ( 0.515 0.058 0.029) 0.519 13.558 ( -0.137 -0.137 4.432) 4.436 13.656 ( -1.451 -4.454 -5.556) 7.267 14.201 ( 0.780 -0.369 4.128) 4.217 14.273 ( -0.498 -4.118 -3.296) 5.298 14.634 ( 0.031 -1.147 1.122) 1.605 14.653 ( 0.289 -2.269 -0.398) 2.322 15.290 ( 0.164 2.251 0.252) 2.271 15.293 ( -0.133 2.499 -0.062) 2.503 ======================= Grid point 46 (24/32) ======================= q-point: ( 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 0.869 5.301 3.433) 6.376 0.554 ( 1.079 2.886 -4.474) 5.432 0.574 ( 1.677 4.291 0.784) 4.674 0.625 ( -0.330 4.747 -0.453) 4.780 0.665 ( 2.128 1.295 -0.474) 2.536 0.691 ( -0.469 -1.707 1.538) 2.345 0.742 ( 3.401 1.414 -1.371) 3.931 0.809 ( 0.844 1.650 2.747) 3.314 0.824 ( 0.171 -1.477 -3.913) 4.185 0.845 ( 3.064 1.479 -1.512) 3.723 0.938 ( 1.458 1.656 0.971) 2.410 0.992 ( 0.676 -1.197 0.155) 1.383 1.004 ( 2.298 0.993 -0.334) 2.525 1.014 ( -0.855 2.830 0.631) 3.023 1.041 ( -0.414 2.538 -0.293) 2.588 1.044 ( 3.010 1.557 0.937) 3.516 1.086 ( -0.130 0.669 1.197) 1.377 1.093 ( -0.684 1.009 -0.007) 1.219 1.125 ( 0.364 2.165 0.999) 2.412 1.155 ( 0.110 0.438 4.557) 4.580 1.181 ( 0.117 0.590 -1.594) 1.703 1.199 ( 1.802 2.795 -1.469) 3.635 1.214 ( 1.160 -1.666 0.777) 2.174 1.218 ( -1.112 -0.708 0.901) 1.597 1.228 ( -0.260 1.134 -0.183) 1.178 1.263 ( 1.857 -1.744 -0.189) 2.554 1.288 ( -0.005 1.802 -2.164) 2.816 1.304 ( 0.603 -1.444 -0.765) 1.742 1.309 ( 0.744 -0.154 0.761) 1.075 1.317 ( 2.018 0.155 1.760) 2.682 1.340 ( 0.930 0.522 -0.931) 1.416 1.352 ( 2.047 0.384 -2.014) 2.898 1.368 ( 3.021 -0.468 -0.864) 3.177 1.400 ( 0.519 1.118 -1.077) 1.636 1.421 ( -0.555 0.389 -0.942) 1.160 1.474 ( 0.817 0.701 -0.215) 1.098 1.479 ( -1.326 1.767 0.525) 2.270 1.487 ( -0.044 -0.298 0.895) 0.944 1.516 ( -1.807 1.656 -1.032) 2.659 1.536 ( -0.301 -1.432 0.026) 1.464 1.553 ( 1.031 1.201 0.905) 1.823 1.577 ( 1.583 1.880 -0.423) 2.494 1.596 ( -1.138 -0.723 0.508) 1.440 1.604 ( -0.436 -3.622 -0.138) 3.651 1.625 ( -1.767 -1.286 0.708) 2.298 1.642 ( -0.260 -0.762 1.620) 1.810 1.676 ( -0.479 -2.033 -0.457) 2.138 1.681 ( 0.108 -1.133 -0.384) 1.201 1.690 ( -0.662 0.421 -0.771) 1.100 1.707 ( -0.254 -2.193 0.101) 2.210 1.740 ( -0.315 -0.312 -0.361) 0.571 1.757 ( -0.396 -0.910 -0.264) 1.027 1.768 ( 0.021 -1.467 0.517) 1.556 1.802 ( -0.535 2.250 1.165) 2.589 1.806 ( -0.517 2.066 -0.794) 2.273 1.829 ( 1.746 -0.702 -0.215) 1.894 1.850 ( -0.230 -1.654 1.547) 2.277 1.871 ( -0.253 -1.023 1.512) 1.843 1.896 ( -1.206 0.631 -0.504) 1.451 1.909 ( -1.666 1.263 0.479) 2.145 1.930 ( -0.853 -0.151 -0.546) 1.024 1.976 ( 0.335 0.259 -0.695) 0.814 2.000 ( -1.026 0.676 -1.634) 2.044 2.030 ( -2.386 1.455 0.550) 2.849 2.058 ( 1.155 0.539 -0.495) 1.368 2.070 ( -0.665 0.067 -1.165) 1.343 2.108 ( -1.910 -0.578 1.490) 2.490 2.148 ( -2.207 -0.196 -1.114) 2.480 2.184 ( -0.969 0.806 1.560) 2.006 2.222 ( -1.402 0.855 0.649) 1.766 2.235 ( -0.990 -0.677 0.398) 1.264 2.262 ( -0.170 0.395 -0.895) 0.993 2.384 ( -1.538 2.783 0.829) 3.286 2.444 ( -3.534 1.456 0.348) 3.838 2.485 ( 1.657 2.936 -0.231) 3.379 2.596 ( -0.187 0.171 0.038) 0.257 2.635 ( 4.217 1.363 -0.039) 4.432 2.659 ( 3.139 0.346 0.019) 3.158 2.831 ( -1.224 0.455 -0.158) 1.315 2.850 ( -0.718 -0.580 -0.149) 0.935 2.895 ( 0.134 -0.074 0.095) 0.180 2.918 ( -0.028 -0.569 -0.232) 0.615 2.978 ( 0.740 -0.246 0.395) 0.874 2.999 ( 1.199 -1.643 -1.345) 2.439 3.278 ( -1.147 1.189 0.136) 1.658 3.306 ( -0.338 0.579 0.973) 1.181 3.333 ( -1.831 0.926 -0.111) 2.054 3.357 ( -0.728 2.237 -1.714) 2.911 3.382 ( 1.121 0.472 0.883) 1.503 3.415 ( 2.163 0.304 0.213) 2.195 3.488 ( 0.679 1.453 -0.253) 1.623 3.506 ( 0.490 4.340 -1.133) 4.512 3.556 ( -0.019 -0.905 0.088) 0.910 3.602 ( -0.169 0.086 0.724) 0.749 3.665 ( 0.794 -1.328 3.143) 3.503 3.724 ( 3.180 -3.932 -2.005) 5.440 3.752 ( -1.770 -1.373 -0.168) 2.246 3.878 ( 4.066 -6.328 -0.940) 7.580 3.987 ( 0.190 1.214 0.334) 1.273 4.002 ( 0.621 0.304 -0.279) 0.745 4.623 ( -0.214 1.345 0.891) 1.627 4.638 ( -0.059 0.780 -1.098) 1.348 5.052 ( -0.155 -0.261 0.204) 0.365 5.055 ( -0.083 0.318 0.211) 0.390 5.148 ( -0.435 -1.794 0.546) 1.925 5.172 ( 0.175 -2.196 -1.039) 2.435 5.629 ( -0.527 -0.302 0.517) 0.798 5.639 ( -0.432 -0.532 -0.032) 0.686 5.703 ( -0.536 0.451 -2.144) 2.256 5.714 ( 1.161 2.151 2.453) 3.463 5.743 ( -1.869 -0.776 -1.439) 2.483 5.793 ( 0.992 -0.678 0.950) 1.532 6.198 ( -0.043 0.083 0.156) 0.182 6.203 ( 0.083 -0.148 -0.139) 0.220 6.401 ( 0.057 0.123 -0.006) 0.136 6.404 ( 0.129 0.051 0.054) 0.149 6.702 ( -0.119 0.131 -0.017) 0.178 6.705 ( -0.023 0.011 0.013) 0.028 6.848 ( 0.022 0.040 0.038) 0.059 6.850 ( 0.096 -0.067 -0.037) 0.122 8.864 ( -0.312 0.350 0.774) 0.905 8.882 ( 0.014 -0.324 -0.884) 0.942 9.070 ( -0.292 1.318 0.215) 1.367 9.075 ( -0.183 1.126 -0.116) 1.146 9.953 ( -0.405 0.133 0.053) 0.429 9.954 ( -0.400 0.108 -0.038) 0.416 10.310 ( -0.267 -0.051 -0.023) 0.273 10.313 ( -0.203 -0.159 0.006) 0.258 10.332 ( -0.020 -0.161 0.081) 0.182 10.334 ( 0.002 -0.215 0.015) 0.216 10.563 ( -0.090 -0.518 0.010) 0.526 10.565 ( -0.030 -0.597 0.025) 0.599 13.070 ( -0.185 4.217 0.585) 4.262 13.084 ( -0.225 3.848 -1.476) 4.128 13.285 ( -0.304 0.711 -0.563) 0.956 13.292 ( -0.202 0.592 -0.835) 1.043 13.573 ( -0.481 -1.027 5.681) 5.793 13.615 ( -0.755 -3.078 -3.056) 4.403 14.217 ( -0.465 -1.248 3.338) 3.594 14.239 ( -1.537 -2.109 -3.243) 4.163 14.629 ( -0.764 -0.866 0.670) 1.335 14.651 ( -0.233 -2.037 -0.907) 2.242 15.280 ( -0.813 2.888 -0.032) 3.001 15.291 ( -0.475 2.177 0.092) 2.230 ======================= Grid point 47 (25/32) ======================= q-point: ( 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.313 2.729 2.006) 3.401 0.563 ( 0.387 0.522 -4.848) 4.891 0.611 ( 2.718 1.840 0.654) 3.347 0.636 ( 0.147 2.125 -0.119) 2.134 0.669 ( -0.952 -0.477 1.467) 1.812 0.690 ( 1.883 1.186 -1.569) 2.723 0.765 ( -0.823 2.130 0.410) 2.320 0.816 ( 0.386 1.545 -2.965) 3.366 0.842 ( 1.043 2.993 1.600) 3.551 0.892 ( 1.613 2.205 0.450) 2.769 0.956 ( 0.143 4.658 1.192) 4.811 0.975 ( -1.373 2.351 -1.483) 3.101 1.000 ( -0.224 -1.485 -0.075) 1.504 1.029 ( -0.997 3.534 0.436) 3.698 1.032 ( 0.644 2.021 1.578) 2.644 1.080 ( 0.146 1.662 0.582) 1.767 1.095 ( 0.703 0.203 -1.302) 1.493 1.119 ( 1.510 2.456 0.517) 2.929 1.139 ( 0.694 1.578 -0.760) 1.884 1.175 ( -0.440 2.720 2.771) 3.908 1.182 ( 0.569 0.853 -1.292) 1.649 1.191 ( -0.849 1.600 -2.161) 2.820 1.217 ( 0.424 2.321 1.887) 3.021 1.235 ( 1.458 -0.432 1.433) 2.089 1.264 ( 2.967 -2.274 2.622) 4.566 1.290 ( 1.676 -1.410 -1.649) 2.742 1.296 ( -0.644 -2.364 -2.475) 3.483 1.302 ( 1.300 -0.516 -2.446) 2.818 1.318 ( 0.369 -0.768 1.442) 1.675 1.346 ( 1.051 -0.206 -1.042) 1.494 1.379 ( 0.487 0.718 -0.680) 1.102 1.395 ( 1.390 -0.153 -0.292) 1.428 1.401 ( 2.990 1.697 0.204) 3.444 1.421 ( 2.006 -2.802 0.414) 3.471 1.441 ( 0.195 -1.615 1.740) 2.382 1.457 ( 0.808 -0.051 -1.926) 2.090 1.471 ( -2.109 -0.530 -1.511) 2.648 1.483 ( 0.209 -0.311 1.395) 1.444 1.501 ( 0.735 -0.401 0.633) 1.049 1.533 ( 0.083 -1.353 0.034) 1.356 1.548 ( -1.080 -0.825 0.512) 1.453 1.573 ( -1.228 -0.704 -0.185) 1.427 1.583 ( -0.960 2.733 0.566) 2.951 1.593 ( -0.605 1.128 0.463) 1.361 1.615 ( -0.463 0.142 -1.238) 1.329 1.634 ( -2.064 -0.970 -2.337) 3.265 1.640 ( -0.883 0.006 1.930) 2.122 1.662 ( -0.908 -0.236 0.255) 0.973 1.699 ( 1.684 1.003 -1.176) 2.285 1.713 ( 0.674 -0.964 1.059) 1.583 1.729 ( -1.751 1.266 -1.810) 2.819 1.754 ( 0.711 -0.815 -0.021) 1.082 1.765 ( -0.016 -0.084 1.099) 1.102 1.781 ( -1.251 0.668 0.046) 1.419 1.802 ( -1.305 -0.120 0.715) 1.493 1.831 ( -1.974 1.049 -0.411) 2.273 1.848 ( -0.155 -0.030 0.582) 0.603 1.862 ( -0.073 -2.773 -1.499) 3.153 1.868 ( -0.354 -0.622 3.043) 3.126 1.892 ( 0.715 0.866 0.272) 1.155 1.945 ( 0.364 -1.031 0.734) 1.317 1.963 ( -0.318 -0.920 -1.222) 1.563 1.986 ( -1.058 0.053 -1.113) 1.537 2.014 ( 0.753 0.110 -0.060) 0.764 2.043 ( -0.542 0.745 -2.487) 2.652 2.065 ( -1.826 -0.997 -1.078) 2.343 2.075 ( -0.245 -0.771 1.632) 1.821 2.114 ( -0.809 0.653 -0.834) 1.334 2.173 ( -0.733 1.335 3.383) 3.710 2.206 ( -0.723 0.987 1.375) 1.840 2.231 ( 0.298 0.023 0.563) 0.637 2.260 ( 0.211 0.138 -1.365) 1.388 2.372 ( 0.067 2.935 0.599) 2.996 2.382 ( -2.770 1.914 1.095) 3.541 2.519 ( 1.715 3.129 0.189) 3.573 2.572 ( -1.633 2.473 -1.048) 3.143 2.712 ( 3.390 0.403 0.492) 3.449 2.725 ( 3.467 -0.206 0.588) 3.523 2.798 ( -2.278 0.080 -0.357) 2.307 2.817 ( -2.295 -0.995 -1.215) 2.781 2.901 ( 0.285 -0.641 -0.019) 0.701 2.913 ( -0.221 -1.071 -0.606) 1.250 2.994 ( 0.612 0.362 0.714) 1.007 3.015 ( 0.727 -0.866 -1.098) 1.576 3.273 ( 0.389 1.278 0.544) 1.443 3.299 ( -0.704 0.851 -0.156) 1.115 3.305 ( -0.942 1.009 1.056) 1.738 3.341 ( -0.346 1.903 -1.870) 2.690 3.408 ( 1.118 1.275 1.618) 2.344 3.456 ( 1.378 0.945 -0.335) 1.704 3.485 ( 0.451 1.086 -1.009) 1.550 3.513 ( 0.484 2.859 -0.562) 2.953 3.565 ( -0.868 -0.869 1.394) 1.858 3.582 ( -0.799 0.656 -0.081) 1.037 3.684 ( 0.214 -0.510 0.868) 1.029 3.710 ( -0.783 -2.008 -3.153) 3.819 3.806 ( 3.251 -5.391 4.454) 7.712 3.923 ( 1.231 -7.920 -2.476) 8.389 3.997 ( 0.502 0.694 0.661) 1.082 4.013 ( 0.490 -0.463 -0.186) 0.699 4.619 ( -0.404 1.247 0.499) 1.403 4.634 ( 0.003 0.685 -1.206) 1.387 5.052 ( 0.040 0.800 0.784) 1.121 5.061 ( 0.352 1.053 0.818) 1.379 5.142 ( -0.204 -2.759 0.407) 2.796 5.170 ( -0.085 -2.962 -1.228) 3.208 5.625 ( -0.190 -0.686 0.694) 0.994 5.632 ( -0.172 -0.624 0.062) 0.650 5.692 ( -0.109 0.013 -1.824) 1.828 5.697 ( -1.673 0.011 -1.231) 2.077 5.752 ( 1.378 1.735 2.224) 3.139 5.800 ( -0.254 0.303 -0.209) 0.447 6.198 ( 0.017 0.106 0.202) 0.229 6.203 ( 0.004 -0.110 -0.181) 0.212 6.403 ( 0.123 0.225 0.013) 0.257 6.405 ( -0.007 0.169 0.034) 0.173 6.701 ( 0.012 -0.025 0.031) 0.042 6.704 ( -0.100 -0.164 -0.034) 0.196 6.849 ( 0.045 0.014 0.079) 0.092 6.851 ( 0.029 -0.104 -0.078) 0.133 8.862 ( -0.206 0.436 0.806) 0.939 8.879 ( 0.052 -0.264 -0.898) 0.937 9.066 ( -0.157 1.369 0.220) 1.395 9.071 ( -0.162 1.219 -0.184) 1.244 9.946 ( -0.210 0.170 -0.027) 0.271 9.947 ( -0.275 0.133 0.001) 0.306 10.306 ( -0.042 -0.119 -0.012) 0.126 10.308 ( -0.247 -0.187 -0.001) 0.310 10.332 ( 0.028 -0.116 0.091) 0.150 10.334 ( -0.039 -0.146 0.012) 0.152 10.562 ( 0.001 -0.489 0.063) 0.493 10.564 ( -0.059 -0.567 0.003) 0.570 13.067 ( -0.323 4.185 0.213) 4.203 13.077 ( 0.053 4.027 -1.275) 4.224 13.271 ( -0.580 0.826 -1.402) 1.728 13.282 ( -0.495 0.474 -1.460) 1.613 13.575 ( -0.829 -0.171 5.010) 5.081 13.615 ( 0.922 -2.970 -0.320) 3.126 14.206 ( -1.547 0.005 1.780) 2.358 14.216 ( 0.263 0.035 -1.982) 1.999 14.619 ( -0.427 -0.879 0.488) 1.092 14.642 ( -0.312 -2.012 -1.315) 2.423 15.270 ( -0.160 3.088 0.183) 3.098 15.280 ( -0.549 2.508 -0.130) 2.571 ======================= Grid point 48 (26/32) ======================= q-point: (-0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -2.756 2.672 2.844) 4.777 0.551 ( 0.001 0.622 -3.221) 3.281 0.618 ( -0.520 -0.075 -0.109) 0.537 0.641 ( -0.577 5.539 -0.827) 5.630 0.680 ( 1.046 -1.811 0.350) 2.120 0.704 ( 0.094 1.268 -3.055) 3.309 0.766 ( 0.004 3.140 1.384) 3.431 0.806 ( -0.803 0.418 -3.424) 3.542 0.857 ( 0.464 3.040 4.592) 5.527 0.902 ( 0.434 4.181 1.105) 4.346 0.927 ( -3.014 2.853 -0.800) 4.227 0.969 ( -0.898 0.276 -1.689) 1.932 0.993 ( -0.183 3.426 1.093) 3.601 1.020 ( 1.336 1.775 0.140) 2.226 1.049 ( -0.553 1.158 1.577) 2.033 1.068 ( -2.287 0.098 -1.791) 2.907 1.081 ( -2.271 3.319 1.832) 4.419 1.112 ( -1.409 2.740 1.836) 3.587 1.137 ( -1.321 3.071 -1.396) 3.623 1.161 ( 0.845 2.101 1.278) 2.601 1.180 ( -0.220 0.817 -1.435) 1.666 1.204 ( 1.360 2.050 0.644) 2.543 1.226 ( -1.517 -1.625 1.901) 2.925 1.245 ( -0.968 0.594 0.634) 1.301 1.264 ( -0.987 -1.630 0.073) 1.907 1.282 ( -0.931 -1.008 -2.764) 3.086 1.304 ( 0.265 -2.730 -0.453) 2.780 1.324 ( 1.311 -2.007 0.001) 2.397 1.335 ( 0.033 -0.284 -0.241) 0.374 1.348 ( -0.775 -0.353 -1.918) 2.098 1.366 ( -1.687 0.331 -1.009) 1.993 1.389 ( -2.874 1.433 0.313) 3.227 1.409 ( 1.158 -0.343 -1.234) 1.726 1.430 ( -2.364 -0.184 1.007) 2.576 1.438 ( -0.135 -0.060 -0.890) 0.902 1.450 ( -1.147 -2.429 -1.439) 3.048 1.456 ( -1.050 -0.194 0.672) 1.261 1.489 ( 2.017 -2.938 0.951) 3.688 1.521 ( 0.513 -1.177 -1.005) 1.631 1.536 ( -1.218 0.449 -0.140) 1.306 1.542 ( -0.166 -1.074 1.975) 2.254 1.555 ( -0.154 -0.666 0.595) 0.906 1.580 ( 0.085 0.995 1.043) 1.444 1.597 ( 3.275 0.181 -0.499) 3.318 1.608 ( -0.243 0.224 0.803) 0.868 1.625 ( 0.788 0.331 -1.073) 1.372 1.648 ( 0.232 3.458 0.808) 3.558 1.657 ( 2.135 0.110 -0.065) 2.139 1.694 ( -0.711 0.184 -0.835) 1.112 1.725 ( -1.394 -0.649 1.188) 1.943 1.731 ( -0.421 1.385 -1.448) 2.047 1.744 ( 0.335 0.109 -1.780) 1.814 1.760 ( 0.095 -0.158 1.010) 1.027 1.770 ( -0.188 -1.430 1.892) 2.379 1.804 ( 1.964 -0.269 0.471) 2.037 1.821 ( 0.192 1.247 0.756) 1.471 1.850 ( 0.257 -0.453 0.859) 1.005 1.865 ( 1.130 -1.272 -1.108) 2.030 1.875 ( -0.794 0.723 1.230) 1.633 1.906 ( 0.123 -1.043 0.263) 1.083 1.927 ( -0.745 -3.222 0.129) 3.309 1.970 ( 1.535 0.895 -0.381) 1.818 1.995 ( -0.535 -1.654 -2.604) 3.132 2.008 ( 1.774 -0.088 0.063) 1.777 2.046 ( 0.389 -0.610 -1.425) 1.598 2.060 ( 2.081 -0.434 -1.015) 2.356 2.086 ( 0.935 0.743 1.168) 1.671 2.111 ( 0.608 0.527 -1.123) 1.381 2.188 ( 1.044 1.292 3.108) 3.524 2.200 ( -0.372 0.434 1.812) 1.900 2.244 ( 0.674 0.992 -0.242) 1.224 2.257 ( 0.231 0.191 -1.928) 1.951 2.360 ( -0.145 3.209 1.544) 3.564 2.393 ( 2.063 2.368 0.347) 3.160 2.522 ( -2.037 3.394 0.155) 3.961 2.564 ( 1.743 2.422 -0.725) 3.070 2.723 ( -3.886 0.027 -0.238) 3.893 2.730 ( -2.805 0.067 0.488) 2.848 2.784 ( 1.320 -0.086 0.264) 1.349 2.808 ( 2.439 -1.475 -0.490) 2.892 2.901 ( -0.264 -0.457 -0.070) 0.533 2.914 ( 0.519 -0.969 -0.614) 1.259 2.997 ( -0.587 0.414 0.597) 0.934 3.015 ( -0.303 -0.266 -1.187) 1.253 3.281 ( -0.008 1.025 -0.015) 1.025 3.297 ( 1.204 1.915 -0.540) 2.326 3.303 ( 0.101 0.134 2.031) 2.038 3.334 ( 0.152 1.276 -1.582) 2.038 3.418 ( -0.987 1.836 1.324) 2.470 3.462 ( 1.308 2.707 -1.749) 3.479 3.487 ( -2.889 -0.927 -0.590) 3.091 3.509 ( 0.094 2.363 -0.509) 2.419 3.544 ( -0.234 -0.099 2.295) 2.309 3.593 ( 1.005 -1.171 -0.103) 1.547 3.662 ( -1.836 1.254 0.404) 2.260 3.716 ( 1.369 -1.080 -1.277) 2.161 3.850 ( -0.007 -6.216 4.183) 7.492 3.900 ( -2.792 -8.596 -4.138) 9.940 4.003 ( -0.129 0.573 0.664) 0.886 4.014 ( -0.265 -0.294 -0.505) 0.642 4.614 ( -0.269 1.307 0.665) 1.491 4.633 ( 0.305 0.595 -0.975) 1.182 5.057 ( 0.139 1.146 0.831) 1.422 5.069 ( 0.376 1.397 -0.198) 1.460 5.143 ( -0.124 -3.400 0.888) 3.516 5.166 ( 0.343 -3.304 -1.417) 3.612 5.629 ( 0.420 -0.652 0.495) 0.920 5.634 ( 0.433 -0.824 -0.105) 0.936 5.675 ( -0.613 0.416 -0.254) 0.784 5.689 ( 0.373 -0.285 -0.760) 0.893 5.779 ( 0.762 1.237 1.819) 2.328 5.785 ( -1.070 0.983 -1.000) 1.764 6.199 ( -0.015 0.091 0.227) 0.245 6.202 ( -0.013 -0.076 -0.205) 0.219 6.403 ( -0.154 0.230 0.002) 0.276 6.405 ( 0.024 0.189 0.042) 0.195 6.702 ( -0.018 -0.075 0.003) 0.077 6.703 ( 0.108 -0.130 -0.008) 0.169 6.849 ( -0.035 -0.012 0.087) 0.094 6.851 ( -0.038 -0.083 -0.088) 0.126 8.862 ( -0.008 0.388 0.804) 0.893 8.879 ( 0.234 -0.205 -0.924) 0.975 9.065 ( 0.023 1.389 0.243) 1.410 9.070 ( 0.186 1.214 -0.151) 1.237 9.945 ( 0.111 0.208 0.044) 0.240 9.948 ( 0.340 0.091 -0.045) 0.355 10.306 ( 0.032 -0.098 -0.006) 0.103 10.308 ( 0.244 -0.196 0.004) 0.313 10.332 ( -0.067 -0.096 0.089) 0.147 10.334 ( 0.051 -0.170 0.008) 0.178 10.563 ( 0.031 -0.535 0.041) 0.538 10.563 ( 0.032 -0.532 0.007) 0.533 13.063 ( -0.123 4.327 0.194) 4.333 13.079 ( 0.604 3.744 -1.173) 3.969 13.263 ( 0.025 0.727 -0.092) 0.734 13.271 ( -0.101 0.410 -1.305) 1.372 13.570 ( -1.335 0.321 3.952) 4.183 13.644 ( 2.384 -3.137 -1.008) 4.068 14.183 ( -1.282 1.887 1.293) 2.622 14.234 ( 2.004 -0.759 -1.160) 2.437 14.620 ( 0.239 -1.167 0.751) 1.408 14.635 ( 0.139 -2.148 -1.192) 2.460 15.273 ( 0.167 2.999 0.084) 3.004 15.277 ( 0.509 2.661 -0.033) 2.710 ======================= Grid point 49 (27/32) ======================= q-point: (-0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -0.510 5.100 4.307) 6.695 0.543 ( 0.485 3.145 -3.904) 5.037 0.598 ( -1.674 5.381 -1.244) 5.771 0.630 ( 0.259 1.678 1.031) 1.986 0.660 ( -3.389 2.350 -0.974) 4.238 0.707 ( -0.435 -0.746 -0.730) 1.131 0.731 ( -2.427 2.422 0.640) 3.488 0.785 ( -0.137 -0.577 -1.168) 1.310 0.841 ( -3.982 1.253 -0.964) 4.285 0.884 ( -0.313 0.289 -2.740) 2.773 0.918 ( 0.233 2.187 3.056) 3.765 0.963 ( -0.970 3.281 2.968) 4.529 0.984 ( -2.037 0.120 0.371) 2.074 0.996 ( -2.403 2.546 1.669) 3.878 1.026 ( -0.296 0.328 -0.169) 0.473 1.041 ( -0.110 0.041 0.578) 0.590 1.070 ( 0.797 3.793 2.713) 4.731 1.105 ( 1.599 2.516 -1.354) 3.274 1.131 ( -0.320 2.252 -0.330) 2.299 1.154 ( -1.878 0.852 1.041) 2.311 1.179 ( 0.137 -0.079 0.285) 0.326 1.199 ( -2.892 0.363 1.510) 3.283 1.219 ( 0.370 -1.156 -0.082) 1.216 1.223 ( 0.509 2.844 0.571) 2.945 1.243 ( -1.570 -0.024 -1.987) 2.533 1.263 ( -0.753 -1.776 0.951) 2.151 1.286 ( -1.979 -2.750 -2.716) 4.342 1.302 ( -1.829 -0.443 1.119) 2.190 1.313 ( -1.752 -0.764 0.221) 1.924 1.343 ( -0.217 1.062 0.930) 1.428 1.354 ( -0.439 0.406 -2.252) 2.331 1.361 ( -0.983 -2.940 -3.036) 4.339 1.385 ( 1.466 2.678 -0.751) 3.144 1.400 ( -1.478 -1.911 -2.599) 3.549 1.427 ( -1.454 0.546 -1.780) 2.363 1.436 ( 0.405 0.421 1.124) 1.267 1.469 ( 1.247 1.434 1.245) 2.272 1.503 ( 0.106 0.780 -0.715) 1.064 1.510 ( -0.290 2.626 -0.456) 2.681 1.537 ( -0.161 -1.901 3.297) 3.810 1.557 ( -0.743 0.133 0.022) 0.756 1.567 ( 1.721 -0.494 -1.431) 2.292 1.580 ( 0.023 -0.127 1.704) 1.709 1.605 ( 0.355 -2.833 0.202) 2.863 1.636 ( 0.309 -0.479 0.046) 0.572 1.648 ( 1.330 0.464 0.920) 1.683 1.658 ( -0.064 0.168 1.300) 1.312 1.678 ( -0.203 0.995 1.185) 1.560 1.683 ( -0.158 -2.265 -0.543) 2.335 1.721 ( 2.026 0.323 0.618) 2.142 1.730 ( 0.917 -1.825 -1.298) 2.420 1.740 ( -0.231 0.613 0.426) 0.781 1.771 ( -0.280 -1.345 0.209) 1.390 1.772 ( -0.209 -0.048 0.100) 0.237 1.821 ( 0.759 -0.687 0.597) 1.185 1.831 ( -2.374 -0.367 -0.016) 2.403 1.851 ( 1.285 -0.117 1.319) 1.845 1.878 ( 0.547 0.604 1.176) 1.431 1.880 ( 0.978 0.707 -0.712) 1.401 1.911 ( 0.287 -0.212 0.728) 0.811 1.936 ( 1.342 -1.243 -0.664) 1.946 1.967 ( 0.013 -1.243 -1.809) 2.195 2.016 ( 1.312 1.184 -0.213) 1.780 2.030 ( 0.680 0.456 0.483) 0.951 2.060 ( 1.421 0.355 -1.626) 2.188 2.083 ( -0.020 1.998 -1.118) 2.290 2.117 ( 0.885 -0.554 1.531) 1.853 2.135 ( 3.449 -1.520 -1.241) 3.968 2.197 ( -0.446 0.491 2.783) 2.860 2.220 ( 1.077 1.493 -1.099) 2.144 2.244 ( 0.574 0.340 -1.270) 1.435 2.269 ( 1.035 0.347 -0.635) 1.263 2.381 ( 1.664 3.655 1.141) 4.175 2.447 ( 3.369 1.471 0.237) 3.684 2.480 ( -2.125 3.567 0.032) 4.152 2.593 ( 0.883 0.677 0.174) 1.126 2.638 ( -4.738 0.787 -0.261) 4.810 2.666 ( -3.318 -0.071 -0.371) 3.340 2.812 ( 1.275 0.466 0.812) 1.582 2.845 ( 1.099 -1.743 0.541) 2.130 2.898 ( 0.177 0.294 -0.154) 0.376 2.919 ( -0.056 -0.328 -0.200) 0.388 2.981 ( -1.084 0.014 0.250) 1.112 3.000 ( -0.686 -0.559 -1.409) 1.664 3.286 ( 0.694 1.321 -0.438) 1.555 3.318 ( 0.511 -0.095 1.238) 1.343 3.327 ( 1.843 0.988 -0.253) 2.106 3.336 ( 0.734 1.535 -0.515) 1.778 3.395 ( -1.205 0.802 -0.223) 1.465 3.427 ( -2.880 0.651 -0.523) 2.998 3.489 ( 1.472 2.767 -0.205) 3.141 3.493 ( -1.101 2.224 -0.377) 2.510 3.557 ( 0.195 0.107 0.281) 0.358 3.586 ( -1.348 -1.036 2.062) 2.672 3.649 ( -0.117 -0.306 0.437) 0.546 3.746 ( 2.281 -0.919 -0.027) 2.460 3.805 ( -5.336 -5.746 -4.190) 8.891 3.838 ( -2.273 -5.397 1.812) 6.130 3.998 ( -0.415 0.852 -0.179) 0.965 4.005 ( -0.485 0.275 -0.557) 0.788 4.615 ( 0.023 1.454 1.132) 1.842 4.638 ( 0.415 0.606 -0.696) 1.012 5.059 ( -0.073 0.096 -0.234) 0.263 5.070 ( -0.073 0.815 -0.837) 1.170 5.143 ( 0.005 -2.930 0.725) 3.019 5.173 ( 0.576 -2.539 -0.969) 2.778 5.640 ( 0.686 -0.357 -0.318) 0.836 5.643 ( 0.311 -0.173 -0.418) 0.550 5.669 ( -0.098 0.634 0.776) 1.007 5.710 ( 1.819 -0.843 1.809) 2.701 5.756 ( -1.400 1.057 -1.597) 2.372 5.791 ( -0.161 0.360 0.974) 1.051 6.199 ( -0.037 0.049 0.171) 0.182 6.202 ( -0.004 -0.088 -0.159) 0.181 6.401 ( -0.105 0.155 0.037) 0.191 6.404 ( -0.100 0.061 0.009) 0.118 6.702 ( 0.075 0.124 -0.012) 0.145 6.705 ( 0.062 0.011 0.014) 0.064 6.848 ( -0.048 0.006 0.017) 0.051 6.849 ( -0.072 -0.038 -0.017) 0.084 8.865 ( 0.017 0.274 0.773) 0.820 8.881 ( 0.310 -0.227 -0.926) 1.003 9.069 ( 0.216 1.341 0.263) 1.383 9.074 ( 0.219 1.156 -0.043) 1.177 9.951 ( 0.389 0.261 0.119) 0.483 9.956 ( 0.414 -0.013 -0.056) 0.418 10.309 ( 0.266 -0.016 -0.004) 0.267 10.313 ( 0.220 -0.179 0.001) 0.284 10.331 ( -0.026 -0.132 0.088) 0.161 10.335 ( 0.004 -0.244 0.001) 0.244 10.563 ( 0.058 -0.517 -0.041) 0.522 10.565 ( 0.044 -0.610 0.049) 0.614 13.064 ( 0.137 4.447 0.535) 4.481 13.088 ( 0.655 3.355 -1.365) 3.681 13.268 ( 0.372 0.752 0.554) 1.006 13.276 ( 0.843 0.157 0.551) 1.020 13.558 ( -1.001 0.723 2.895) 3.147 13.675 ( 1.210 -4.804 -3.561) 6.101 14.178 ( 0.173 2.023 2.780) 3.443 14.268 ( 1.801 -3.057 -1.872) 4.011 14.627 ( 0.312 -1.295 0.499) 1.423 14.643 ( 0.779 -2.243 -0.026) 2.375 15.280 ( 0.628 2.794 -0.049) 2.864 15.290 ( 0.580 2.480 0.173) 2.553 ======================= Grid point 50 (28/32) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -1.275 -0.588 2.594) 2.949 0.590 ( -1.275 0.588 2.594) 2.949 0.625 ( 1.821 -1.059 -0.395) 2.143 0.625 ( 1.821 1.059 -0.395) 2.143 0.678 ( -0.519 -1.959 -1.075) 2.294 0.678 ( -0.519 1.959 -1.075) 2.294 0.729 ( 0.373 -2.118 -1.374) 2.551 0.729 ( 0.373 2.118 -1.374) 2.551 0.863 ( -1.779 -3.725 -1.325) 4.335 0.863 ( -1.779 3.725 -1.325) 4.335 0.903 ( 1.536 -3.023 -2.441) 4.178 0.903 ( 1.536 3.023 -2.441) 4.178 0.989 ( 0.392 -1.399 3.533) 3.820 0.989 ( 0.392 1.399 3.533) 3.820 1.062 ( 1.127 -0.487 1.207) 1.721 1.062 ( 1.127 0.487 1.207) 1.721 1.124 ( -1.054 -1.246 1.384) 2.140 1.124 ( -1.054 1.246 1.384) 2.140 1.150 ( -1.941 -0.663 0.062) 2.052 1.150 ( -1.941 0.663 0.062) 2.052 1.182 ( 1.174 -1.201 -0.802) 1.861 1.182 ( 1.174 1.201 -0.802) 1.861 1.206 ( -0.633 -0.832 -0.740) 1.281 1.206 ( -0.633 0.832 -0.740) 1.281 1.226 ( 0.330 -0.623 -0.669) 0.972 1.226 ( 0.330 0.623 -0.669) 0.972 1.279 ( 0.754 -1.479 -0.608) 1.769 1.279 ( 0.754 1.479 -0.608) 1.769 1.307 ( -0.699 -1.375 -1.443) 2.113 1.307 ( -0.699 1.375 -1.443) 2.113 1.365 ( 1.539 -2.589 2.030) 3.632 1.365 ( 1.539 2.589 2.030) 3.632 1.408 ( -1.174 -0.225 -0.838) 1.460 1.408 ( -1.174 0.225 -0.838) 1.460 1.462 ( -0.493 -1.976 1.804) 2.721 1.462 ( -0.493 1.976 1.804) 2.721 1.485 ( 0.793 -1.592 0.004) 1.778 1.485 ( 0.793 1.592 0.004) 1.778 1.529 ( -0.506 -0.899 1.382) 1.725 1.529 ( -0.506 0.899 1.382) 1.725 1.574 ( 1.106 -0.578 -1.322) 1.818 1.574 ( 1.106 0.578 -1.322) 1.818 1.599 ( -0.625 -2.512 1.631) 3.060 1.599 ( -0.625 2.512 1.631) 3.060 1.620 ( 0.220 -3.176 -0.452) 3.215 1.620 ( 0.220 3.176 -0.452) 3.215 1.645 ( 0.116 -2.063 -0.046) 2.067 1.645 ( 0.116 2.063 -0.046) 2.067 1.678 ( -0.648 -1.861 -2.488) 3.173 1.678 ( -0.648 1.861 -2.488) 3.173 1.752 ( 0.209 -0.678 -0.346) 0.790 1.752 ( 0.209 0.678 -0.346) 0.790 1.787 ( 1.686 -1.294 1.832) 2.806 1.787 ( 1.686 1.294 1.832) 2.806 1.810 ( -1.474 -2.230 -1.172) 2.919 1.810 ( -1.474 2.230 -1.172) 2.919 1.860 ( -0.079 -1.341 1.655) 2.132 1.860 ( -0.079 1.341 1.655) 2.132 1.912 ( 0.127 -0.540 -0.637) 0.845 1.912 ( 0.127 0.540 -0.637) 0.845 1.974 ( 1.270 -1.427 1.710) 2.564 1.974 ( 1.270 1.427 1.710) 2.564 2.027 ( -0.881 -0.884 -1.203) 1.733 2.027 ( -0.881 0.884 -1.203) 1.733 2.086 ( -0.120 -1.706 1.992) 2.625 2.086 ( -0.120 1.706 1.992) 2.625 2.142 ( 0.383 -1.980 -0.570) 2.096 2.142 ( 0.383 1.980 -0.570) 2.096 2.225 ( -1.261 -2.406 0.396) 2.745 2.225 ( -1.261 2.406 0.396) 2.745 2.254 ( 0.298 -1.136 -2.190) 2.485 2.254 ( 0.298 1.136 -2.190) 2.485 2.489 ( -0.423 -1.004 0.166) 1.102 2.489 ( -0.423 1.004 0.166) 1.102 2.500 ( 0.223 -0.098 -0.067) 0.253 2.500 ( 0.223 0.098 -0.067) 0.253 2.648 ( 0.046 -0.217 -0.049) 0.227 2.648 ( 0.046 0.217 -0.049) 0.227 2.836 ( 0.527 -0.138 0.628) 0.832 2.836 ( 0.527 0.138 0.628) 0.832 2.913 ( -0.213 -0.413 0.100) 0.475 2.913 ( -0.213 0.413 0.100) 0.475 2.971 ( -0.054 -0.520 -1.249) 1.354 2.971 ( -0.054 0.520 -1.249) 1.354 3.314 ( -0.313 -0.217 -0.035) 0.382 3.314 ( -0.313 0.217 -0.035) 0.382 3.358 ( 0.267 -0.336 -0.053) 0.433 3.358 ( 0.267 0.336 -0.053) 0.433 3.396 ( 0.090 -0.300 -0.054) 0.318 3.396 ( 0.090 0.300 -0.054) 0.318 3.522 ( -0.735 -2.023 0.644) 2.246 3.522 ( -0.735 2.023 0.644) 2.246 3.574 ( 1.497 -0.868 0.688) 1.862 3.574 ( 1.497 0.868 0.688) 1.862 3.660 ( -1.015 -2.752 -2.009) 3.555 3.660 ( -1.015 2.752 -2.009) 3.555 3.762 ( 0.202 -0.534 0.737) 0.932 3.762 ( 0.202 0.534 0.737) 0.932 4.002 ( -0.077 -0.177 -0.460) 0.499 4.002 ( -0.077 0.177 -0.460) 0.499 4.643 ( 0.131 -0.615 0.319) 0.705 4.643 ( 0.131 0.615 0.319) 0.705 5.051 ( -0.377 -0.388 -0.772) 0.942 5.051 ( -0.377 0.388 -0.772) 0.942 5.147 ( 0.227 -0.994 0.393) 1.093 5.147 ( 0.227 0.994 0.393) 1.093 5.640 ( -0.347 -0.156 -0.380) 0.537 5.640 ( -0.347 0.156 -0.380) 0.537 5.721 ( 2.037 -2.187 1.984) 3.587 5.721 ( 2.037 2.187 1.984) 3.587 5.754 ( -1.606 -1.681 -1.154) 2.596 5.754 ( -1.606 1.681 -1.154) 2.596 6.200 ( -0.010 -0.083 0.013) 0.084 6.200 ( -0.010 0.083 0.013) 0.084 6.402 ( -0.009 -0.055 -0.001) 0.056 6.402 ( -0.009 0.055 -0.001) 0.056 6.706 ( 0.002 -0.027 -0.000) 0.027 6.706 ( 0.002 0.027 -0.000) 0.027 6.848 ( 0.001 -0.017 -0.001) 0.018 6.848 ( 0.001 0.017 -0.001) 0.018 8.874 ( 0.004 -0.500 -0.102) 0.510 8.874 ( 0.004 0.500 -0.102) 0.510 9.087 ( 0.009 -0.133 0.082) 0.156 9.087 ( 0.009 0.133 0.082) 0.156 9.959 ( 0.007 -0.090 0.028) 0.094 9.959 ( 0.007 0.090 0.028) 0.094 10.313 ( 0.003 -0.020 -0.001) 0.020 10.313 ( 0.003 0.020 -0.001) 0.020 10.330 ( -0.013 -0.062 0.049) 0.080 10.330 ( -0.013 0.062 0.049) 0.080 10.558 ( -0.006 -0.011 0.001) 0.012 10.558 ( -0.006 0.011 0.001) 0.012 13.119 ( 0.122 -0.594 -0.285) 0.670 13.119 ( 0.122 0.594 -0.285) 0.670 13.288 ( 0.509 -0.270 0.880) 1.052 13.288 ( 0.509 0.270 0.880) 1.052 13.584 ( -0.669 -2.611 -0.541) 2.749 13.584 ( -0.669 2.611 -0.541) 2.749 14.220 ( -0.163 -1.800 -0.426) 1.857 14.220 ( -0.163 1.800 -0.426) 1.857 14.625 ( 0.249 -0.472 0.550) 0.766 14.625 ( 0.249 0.472 0.550) 0.766 15.316 ( -0.011 -0.174 -0.063) 0.185 15.316 ( -0.011 0.174 -0.063) 0.185 ======================= Grid point 52 (29/32) ======================= q-point: ( 0.20 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -1.403 -2.522 1.244) 3.143 0.548 ( -1.403 2.522 1.244) 3.143 0.643 ( -0.794 -2.502 -0.241) 2.636 0.643 ( -0.794 2.502 -0.241) 2.636 0.689 ( 1.122 -1.134 -0.892) 1.828 0.689 ( 1.122 1.134 -0.892) 1.828 0.767 ( 2.773 -2.522 -1.403) 4.002 0.767 ( 2.773 2.522 -1.403) 4.002 0.873 ( 2.623 -3.966 0.423) 4.773 0.873 ( 2.623 3.966 0.423) 4.773 0.952 ( 4.165 -4.872 -1.723) 6.637 0.952 ( 4.165 4.872 -1.723) 6.637 1.007 ( 0.305 -1.048 1.740) 2.054 1.007 ( 0.305 1.048 1.740) 2.054 1.075 ( 0.031 -0.989 0.679) 1.200 1.075 ( 0.031 0.989 0.679) 1.200 1.108 ( 0.623 -2.039 -1.917) 2.868 1.108 ( 0.623 2.039 -1.917) 2.868 1.156 ( 1.250 -1.106 3.616) 3.983 1.156 ( 1.250 1.106 3.616) 3.983 1.178 ( -0.437 -0.997 1.195) 1.616 1.178 ( -0.437 0.997 1.195) 1.616 1.219 ( 1.242 -1.005 -1.561) 2.234 1.219 ( 1.242 1.005 -1.561) 2.234 1.234 ( 0.974 -0.725 -0.654) 1.379 1.234 ( 0.974 0.725 -0.654) 1.379 1.287 ( 0.765 -1.657 -1.344) 2.267 1.287 ( 0.765 1.657 -1.344) 2.267 1.317 ( 1.724 -0.818 0.413) 1.952 1.317 ( 1.724 0.818 0.413) 1.952 1.373 ( -1.100 -1.122 -1.912) 2.475 1.373 ( -1.100 1.122 -1.912) 2.475 1.405 ( 0.799 -3.295 1.561) 3.733 1.405 ( 0.799 3.295 1.561) 3.733 1.445 ( -1.450 -2.461 2.609) 3.869 1.445 ( -1.450 2.461 2.609) 3.869 1.473 ( -0.891 -0.474 -1.431) 1.751 1.473 ( -0.891 0.474 -1.431) 1.751 1.533 ( -0.573 -0.877 -0.327) 1.097 1.533 ( -0.573 0.877 -0.327) 1.097 1.574 ( -0.410 -1.557 -0.714) 1.761 1.574 ( -0.410 1.557 -0.714) 1.761 1.600 ( -0.465 -2.466 -0.171) 2.515 1.600 ( -0.465 2.466 -0.171) 2.515 1.620 ( 0.933 -2.390 0.586) 2.632 1.620 ( 0.933 2.390 0.586) 2.632 1.661 ( 0.768 -1.656 1.171) 2.168 1.661 ( 0.768 1.656 1.171) 2.168 1.679 ( 1.334 -1.472 -0.928) 2.192 1.679 ( 1.334 1.472 -0.928) 2.192 1.740 ( -1.054 -1.596 -1.175) 2.245 1.740 ( -1.054 1.596 -1.175) 2.245 1.785 ( -0.630 -2.394 -0.545) 2.535 1.785 ( -0.630 2.394 -0.545) 2.535 1.826 ( 1.314 -0.212 0.875) 1.593 1.826 ( 1.314 0.212 0.875) 1.593 1.847 ( -1.700 -0.794 1.421) 2.354 1.847 ( -1.700 0.794 1.421) 2.354 1.908 ( -0.211 -0.955 -0.554) 1.124 1.908 ( -0.211 0.955 -0.554) 1.124 1.964 ( -2.255 -1.925 -1.358) 3.261 1.964 ( -2.255 1.925 -1.358) 3.261 2.027 ( 0.582 -1.511 0.535) 1.705 2.027 ( 0.582 1.511 0.535) 1.705 2.075 ( -1.537 -0.938 1.274) 2.206 2.075 ( -1.537 0.938 1.274) 2.206 2.119 ( -2.294 -2.666 -0.938) 3.640 2.119 ( -2.294 2.666 -0.938) 3.640 2.203 ( -1.066 -1.446 2.439) 3.030 2.203 ( -1.066 1.446 2.439) 3.030 2.249 ( -0.094 -1.328 -1.642) 2.114 2.249 ( -0.094 1.328 -1.642) 2.114 2.433 ( -2.670 -1.938 0.711) 3.375 2.433 ( -2.670 1.938 0.711) 3.375 2.557 ( 2.205 -3.358 -0.073) 4.018 2.557 ( 2.205 3.358 -0.073) 4.018 2.662 ( 2.145 -0.614 -0.253) 2.245 2.662 ( 2.145 0.614 -0.253) 2.245 2.838 ( -0.720 -0.443 -0.269) 0.887 2.838 ( -0.720 0.443 -0.269) 0.887 2.904 ( -0.533 -0.772 0.060) 0.940 2.904 ( -0.533 0.772 0.060) 0.940 2.980 ( 1.217 -0.460 -0.591) 1.429 2.980 ( 1.217 0.460 -0.591) 1.429 3.301 ( -0.737 -0.929 0.630) 1.343 3.301 ( -0.737 0.929 0.630) 1.343 3.349 ( -0.942 -1.138 -0.765) 1.663 3.349 ( -0.942 1.138 -0.765) 1.663 3.412 ( 1.384 -1.079 0.101) 1.758 3.412 ( 1.384 1.079 0.101) 1.758 3.528 ( 0.526 -2.149 0.988) 2.423 3.528 ( 0.526 2.149 0.988) 2.423 3.590 ( 0.173 -2.715 -0.933) 2.876 3.590 ( 0.173 2.715 -0.933) 2.876 3.655 ( 1.009 -1.552 -0.420) 1.898 3.655 ( 1.009 1.552 -0.420) 1.898 3.775 ( 0.957 -3.569 0.386) 3.715 3.775 ( 0.957 3.569 0.386) 3.715 4.003 ( 0.294 -0.361 -0.129) 0.483 4.003 ( 0.294 0.361 -0.129) 0.483 4.642 ( -0.210 -0.466 -0.069) 0.516 4.642 ( -0.210 0.466 -0.069) 0.516 5.049 ( 0.304 -0.226 0.298) 0.482 5.049 ( 0.304 0.226 0.298) 0.482 5.145 ( -0.493 -0.804 -0.234) 0.971 5.145 ( -0.493 0.804 -0.234) 0.971 5.630 ( -0.621 -0.328 0.314) 0.769 5.630 ( -0.621 0.328 0.314) 0.769 5.720 ( -1.461 -1.190 -2.019) 2.762 5.720 ( -1.461 1.190 -2.019) 2.762 5.761 ( 1.604 -2.304 1.824) 3.348 5.761 ( 1.604 2.304 1.824) 3.348 6.200 ( 0.029 -0.146 0.030) 0.152 6.200 ( 0.029 0.146 0.030) 0.152 6.403 ( 0.162 -0.064 0.019) 0.175 6.403 ( 0.162 0.064 0.019) 0.175 6.704 ( -0.171 -0.081 -0.004) 0.189 6.704 ( -0.171 0.081 -0.004) 0.189 6.849 ( 0.044 -0.061 -0.002) 0.075 6.849 ( 0.044 0.061 -0.002) 0.075 8.873 ( -0.101 -0.509 -0.076) 0.524 8.873 ( -0.101 0.509 -0.076) 0.524 9.085 ( -0.186 -0.161 0.037) 0.249 9.085 ( -0.186 0.161 0.037) 0.249 9.955 ( -0.366 -0.041 0.001) 0.368 9.955 ( -0.366 0.041 0.001) 0.368 10.310 ( -0.277 -0.114 -0.002) 0.300 10.310 ( -0.277 0.114 -0.002) 0.300 10.331 ( 0.044 -0.086 0.057) 0.112 10.331 ( 0.044 0.086 0.057) 0.112 10.558 ( -0.036 -0.057 0.014) 0.069 10.558 ( -0.036 0.057 0.014) 0.069 13.118 ( -0.124 -0.429 -0.439) 0.626 13.118 ( -0.124 0.429 -0.439) 0.626 13.292 ( -0.231 -0.226 -0.510) 0.604 13.292 ( -0.231 0.226 -0.510) 0.604 13.574 ( -0.368 -1.128 1.069) 1.597 13.574 ( -0.368 1.128 1.069) 1.597 14.216 ( -0.220 -0.625 0.079) 0.667 14.216 ( -0.220 0.625 0.079) 0.667 14.625 ( -0.372 -0.531 -0.173) 0.671 14.625 ( -0.372 0.531 -0.173) 0.671 15.311 ( -0.451 -0.264 -0.017) 0.523 15.311 ( -0.451 0.264 -0.017) 0.523 ======================= Grid point 54 (30/32) ======================= q-point: ( 0.40 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.039 -2.052 -0.083) 2.054 0.548 ( 0.039 2.052 -0.083) 2.054 0.621 ( -0.818 -0.802 0.541) 1.267 0.621 ( -0.818 0.802 0.541) 1.267 0.703 ( 0.975 -1.061 -1.447) 2.042 0.703 ( 0.975 1.061 -1.447) 2.042 0.799 ( 1.358 -2.084 -1.441) 2.875 0.799 ( 1.358 2.084 -1.441) 2.875 0.907 ( 0.322 -2.721 2.953) 4.028 0.907 ( 0.322 2.721 2.953) 4.028 0.992 ( -0.555 -1.064 -1.776) 2.144 0.992 ( -0.555 1.064 -1.776) 2.144 1.030 ( 2.867 -3.470 0.613) 4.543 1.030 ( 2.867 3.470 0.613) 4.543 1.071 ( -0.880 -1.076 -0.676) 1.546 1.071 ( -0.880 1.076 -0.676) 1.546 1.136 ( 1.703 -1.300 -0.430) 2.185 1.136 ( 1.703 1.300 -0.430) 2.185 1.173 ( -0.420 -3.634 3.682) 5.190 1.173 ( -0.420 3.634 3.682) 5.190 1.202 ( 1.704 -1.414 1.369) 2.604 1.202 ( 1.704 1.414 1.369) 2.604 1.233 ( 1.199 -1.809 -2.388) 3.227 1.233 ( 1.199 1.809 -2.388) 3.227 1.255 ( 1.465 -1.575 -0.924) 2.341 1.255 ( 1.465 1.575 -0.924) 2.341 1.286 ( -1.300 -1.496 -0.551) 2.057 1.286 ( -1.300 1.496 -0.551) 2.057 1.340 ( 0.715 -2.070 -0.683) 2.294 1.340 ( 0.715 2.070 -0.683) 2.294 1.373 ( 1.537 -1.617 0.913) 2.410 1.373 ( 1.537 1.617 0.913) 2.410 1.413 ( 0.281 -0.423 0.795) 0.943 1.413 ( 0.281 0.423 0.795) 0.943 1.441 ( -0.611 -2.148 -0.422) 2.273 1.441 ( -0.611 2.148 -0.422) 2.273 1.458 ( 0.157 -0.745 -1.809) 1.962 1.458 ( 0.157 0.745 -1.809) 1.962 1.504 ( -0.971 -1.229 0.269) 1.589 1.504 ( -0.971 1.229 0.269) 1.589 1.558 ( -1.718 -1.444 -1.085) 2.493 1.558 ( -1.718 1.444 -1.085) 2.493 1.604 ( 1.209 -1.200 0.013) 1.703 1.604 ( 1.209 1.200 0.013) 1.703 1.626 ( -0.883 -0.648 0.052) 1.096 1.626 ( -0.883 0.648 0.052) 1.096 1.671 ( -0.033 -0.198 3.027) 3.034 1.671 ( -0.033 0.198 3.027) 3.034 1.699 ( 0.464 -2.337 0.471) 2.429 1.699 ( 0.464 2.337 0.471) 2.429 1.732 ( 1.305 -1.856 -1.875) 2.944 1.732 ( 1.305 1.856 -1.875) 2.944 1.780 ( -0.231 -1.293 -1.448) 1.955 1.780 ( -0.231 1.293 -1.448) 1.955 1.803 ( -2.056 -0.506 1.230) 2.449 1.803 ( -2.056 0.506 1.230) 2.449 1.844 ( -0.138 -1.212 0.117) 1.226 1.844 ( -0.138 1.212 0.117) 1.226 1.894 ( -1.667 -1.641 -0.442) 2.380 1.894 ( -1.667 1.641 -0.442) 2.380 1.941 ( 1.625 -2.044 -0.583) 2.675 1.941 ( 1.625 2.044 -0.583) 2.675 2.006 ( -2.935 -1.632 -0.321) 3.373 2.006 ( -2.935 1.632 -0.321) 3.373 2.045 ( -1.343 -0.562 -1.303) 1.954 2.045 ( -1.343 0.562 -1.303) 1.954 2.101 ( 0.476 -2.008 1.141) 2.358 2.101 ( 0.476 2.008 1.141) 2.358 2.197 ( -0.818 -1.163 2.956) 3.280 2.197 ( -0.818 1.163 2.956) 3.280 2.249 ( 0.653 -1.355 -1.024) 1.819 2.249 ( 0.653 1.355 -1.024) 1.819 2.405 ( -0.823 -0.073 1.746) 1.931 2.405 ( -0.823 0.073 1.746) 1.931 2.571 ( 0.076 -2.032 -0.843) 2.202 2.571 ( 0.076 2.032 -0.843) 2.202 2.721 ( 3.609 -0.242 0.219) 3.623 2.721 ( 3.609 0.242 0.219) 3.623 2.803 ( -2.804 -0.352 -0.786) 2.933 2.803 ( -2.804 0.352 -0.786) 2.933 2.899 ( -0.037 -0.367 -0.314) 0.484 2.899 ( -0.037 0.367 -0.314) 0.484 3.001 ( 0.920 -0.461 -0.100) 1.033 3.001 ( 0.920 0.461 -0.100) 1.033 3.297 ( -0.249 -0.867 1.194) 1.496 3.297 ( -0.249 0.867 1.194) 1.496 3.332 ( -0.337 -1.822 -1.505) 2.387 3.332 ( -0.337 1.822 -1.505) 2.387 3.442 ( 1.564 -1.793 1.506) 2.816 3.442 ( 1.564 1.793 1.506) 2.816 3.521 ( -1.213 -1.636 -1.804) 2.721 3.521 ( -1.213 1.636 -1.804) 2.721 3.585 ( -0.370 -1.104 0.232) 1.187 3.585 ( -0.370 1.104 0.232) 1.187 3.684 ( 1.880 -1.372 0.294) 2.346 3.684 ( 1.880 1.372 0.294) 2.346 3.790 ( 0.245 -4.392 0.111) 4.400 3.790 ( 0.245 4.392 0.111) 4.400 4.009 ( 0.308 -0.384 0.100) 0.503 4.009 ( 0.308 0.384 0.100) 0.503 4.637 ( -0.261 -0.441 -0.337) 0.613 4.637 ( -0.261 0.441 -0.337) 0.613 5.063 ( 0.798 -0.552 1.491) 1.779 5.063 ( 0.798 0.552 1.491) 1.779 5.130 ( -0.768 -1.096 -1.124) 1.748 5.130 ( -0.768 1.096 -1.124) 1.748 5.621 ( -0.394 -0.351 0.313) 0.613 5.621 ( -0.394 0.351 0.313) 0.613 5.694 ( -0.705 -0.195 -1.790) 1.933 5.694 ( -0.705 0.195 -1.790) 1.933 5.787 ( 0.682 -1.499 1.360) 2.136 5.787 ( 0.682 1.499 1.360) 2.136 6.201 ( 0.023 -0.144 0.041) 0.152 6.201 ( 0.023 0.144 0.041) 0.152 6.406 ( 0.107 -0.055 0.034) 0.125 6.406 ( 0.107 0.055 0.034) 0.125 6.702 ( -0.108 -0.065 -0.008) 0.126 6.702 ( -0.108 0.065 -0.008) 0.126 6.849 ( 0.026 -0.062 -0.003) 0.067 6.849 ( 0.026 0.062 -0.003) 0.067 8.871 ( -0.046 -0.502 -0.061) 0.508 8.871 ( -0.046 0.502 -0.061) 0.508 9.082 ( -0.130 -0.150 0.014) 0.199 9.082 ( -0.130 0.150 0.014) 0.199 9.949 ( -0.231 -0.034 -0.020) 0.234 9.949 ( -0.231 0.034 -0.020) 0.234 10.306 ( -0.156 -0.065 -0.000) 0.169 10.306 ( -0.156 0.065 -0.000) 0.169 10.332 ( 0.009 -0.054 0.061) 0.082 10.332 ( 0.009 0.054 0.061) 0.082 10.557 ( -0.018 -0.053 0.025) 0.061 10.557 ( -0.018 0.053 0.025) 0.061 13.114 ( -0.111 -0.376 -0.588) 0.706 13.114 ( -0.111 0.376 -0.588) 0.706 13.280 ( -0.550 -0.343 -1.340) 1.488 13.280 ( -0.550 0.343 -1.340) 1.488 13.579 ( 0.226 -0.870 2.097) 2.282 13.579 ( 0.226 0.870 2.097) 2.282 14.214 ( 0.014 -0.442 0.423) 0.611 14.214 ( 0.014 0.442 0.423) 0.611 14.615 ( -0.437 -0.605 -0.678) 1.009 14.615 ( -0.437 0.605 -0.678) 1.009 15.304 ( -0.252 -0.240 0.020) 0.349 15.304 ( -0.252 0.240 0.020) 0.349 ======================= Grid point 56 (31/32) ======================= q-point: (-0.40 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -1.508 -2.415 1.207) 3.092 0.528 ( -1.508 2.415 1.207) 3.092 0.634 ( 1.461 -2.087 -0.600) 2.617 0.634 ( 1.461 2.087 -0.600) 2.617 0.712 ( 0.339 -1.557 -1.791) 2.397 0.712 ( 0.339 1.557 -1.791) 2.397 0.801 ( -0.705 -0.874 -2.025) 2.316 0.801 ( -0.705 0.874 -2.025) 2.316 0.913 ( -1.088 -1.927 4.829) 5.312 0.913 ( -1.088 1.927 4.829) 5.312 0.977 ( -0.099 -1.046 -1.663) 1.967 0.977 ( -0.099 1.046 -1.663) 1.967 1.035 ( -2.262 -1.282 -1.191) 2.860 1.035 ( -2.262 1.282 -1.191) 2.860 1.065 ( 0.063 -1.784 -0.336) 1.816 1.065 ( 0.063 1.784 -0.336) 1.816 1.136 ( -1.640 -2.012 0.587) 2.661 1.136 ( -1.640 2.012 0.587) 2.661 1.163 ( -1.957 -2.167 4.060) 5.001 1.163 ( -1.957 2.167 4.060) 5.001 1.215 ( -0.245 -1.969 -1.004) 2.224 1.215 ( -0.245 1.969 -1.004) 2.224 1.229 ( -0.100 -2.357 -0.800) 2.491 1.229 ( -0.100 2.357 -0.800) 2.491 1.259 ( -0.918 -2.549 -0.779) 2.819 1.259 ( -0.918 2.549 -0.779) 2.819 1.279 ( 0.296 -1.971 -0.179) 2.001 1.279 ( 0.296 1.971 -0.179) 2.001 1.356 ( -0.502 -0.750 -1.303) 1.585 1.356 ( -0.502 0.750 -1.303) 1.585 1.385 ( 0.227 -1.475 -0.660) 1.632 1.385 ( 0.227 1.475 -0.660) 1.632 1.401 ( -0.516 -1.866 0.935) 2.150 1.401 ( -0.516 1.866 0.935) 2.150 1.439 ( -0.205 -1.009 -0.476) 1.134 1.439 ( -0.205 1.009 -0.476) 1.134 1.462 ( 0.585 -1.376 -1.160) 1.893 1.462 ( 0.585 1.376 -1.160) 1.893 1.496 ( -0.297 -1.846 0.832) 2.047 1.496 ( -0.297 1.846 0.832) 2.047 1.542 ( 0.676 -0.553 0.252) 0.908 1.542 ( 0.676 0.553 0.252) 0.908 1.597 ( -0.133 -0.474 0.208) 0.534 1.597 ( -0.133 0.474 0.208) 0.534 1.653 ( 1.701 -0.763 -1.482) 2.381 1.653 ( 1.701 0.763 -1.482) 2.381 1.662 ( -1.075 -1.392 3.076) 3.543 1.662 ( -1.075 1.392 3.076) 3.543 1.700 ( -1.357 -1.405 1.642) 2.551 1.700 ( -1.357 1.405 1.642) 2.551 1.742 ( -0.389 -1.231 -3.047) 3.309 1.742 ( -0.389 1.231 -3.047) 3.309 1.760 ( 0.662 -1.209 -1.014) 1.711 1.760 ( 0.662 1.209 -1.014) 1.711 1.814 ( 1.511 -1.802 1.352) 2.713 1.814 ( 1.511 1.802 1.352) 2.713 1.844 ( 0.511 -0.704 0.191) 0.891 1.844 ( 0.511 0.704 0.191) 0.891 1.884 ( 0.893 -0.341 0.229) 0.983 1.884 ( 0.893 0.341 0.229) 0.983 1.940 ( -2.530 -3.467 -0.628) 4.338 1.940 ( -2.530 3.467 -0.628) 4.338 1.999 ( 3.090 -1.410 0.149) 3.399 1.999 ( 3.090 1.410 0.149) 3.399 2.036 ( 0.647 -0.524 -0.331) 0.896 2.036 ( 0.647 0.524 -0.331) 0.896 2.117 ( 0.838 -0.750 -0.448) 1.211 2.117 ( 0.838 0.750 -0.448) 1.211 2.197 ( 0.091 -0.492 2.573) 2.622 2.197 ( 0.091 0.492 2.573) 2.622 2.260 ( 0.695 -0.364 -1.300) 1.518 2.260 ( 0.695 0.364 -1.300) 1.518 2.411 ( 0.703 -1.175 1.526) 2.050 2.411 ( 0.703 1.175 1.526) 2.050 2.568 ( 0.020 -1.561 -0.759) 1.736 2.568 ( 0.020 1.561 -0.759) 1.736 2.727 ( -3.867 -0.395 -0.161) 3.891 2.727 ( -3.867 0.395 -0.161) 3.891 2.789 ( 2.383 -0.510 0.050) 2.438 2.789 ( 2.383 0.510 0.050) 2.438 2.900 ( 0.373 -0.363 -0.405) 0.659 2.900 ( 0.373 0.363 -0.405) 0.659 3.006 ( -0.396 -0.519 -0.401) 0.766 3.006 ( -0.396 0.519 -0.401) 0.766 3.298 ( 0.061 -0.659 1.329) 1.484 3.298 ( 0.061 0.659 1.329) 1.484 3.329 ( 0.519 -1.427 -1.569) 2.184 3.329 ( 0.519 1.427 -1.569) 2.184 3.455 ( -1.636 -1.822 1.269) 2.758 3.455 ( -1.636 1.822 1.269) 2.758 3.506 ( 1.328 -1.850 -1.567) 2.764 3.506 ( 1.328 1.850 -1.567) 2.764 3.574 ( -1.202 -1.769 1.151) 2.429 3.574 ( -1.202 1.769 1.151) 2.429 3.710 ( 0.762 -1.692 -1.511) 2.393 3.710 ( 0.762 1.692 -1.511) 2.393 3.780 ( -1.343 -1.333 0.912) 2.100 3.780 ( -1.343 1.333 0.912) 2.100 4.012 ( -0.075 -0.244 -0.065) 0.264 4.012 ( -0.075 0.244 -0.065) 0.264 4.634 ( 0.047 -0.558 -0.123) 0.573 4.634 ( 0.047 0.558 -0.123) 0.573 5.077 ( -0.136 -0.768 1.030) 1.292 5.077 ( -0.136 0.768 1.030) 1.292 5.120 ( 0.361 -1.164 -0.907) 1.519 5.120 ( 0.361 1.164 -0.907) 1.519 5.623 ( 0.610 -0.194 0.178) 0.665 5.623 ( 0.610 0.194 0.178) 0.665 5.682 ( -0.136 -0.377 -0.838) 0.929 5.682 ( -0.136 0.378 -0.838) 0.929 5.793 ( -0.312 -0.166 0.727) 0.809 5.793 ( -0.312 0.166 0.727) 0.809 6.201 ( -0.024 -0.094 0.033) 0.102 6.201 ( -0.024 0.094 0.033) 0.102 6.406 ( -0.101 -0.047 0.023) 0.114 6.406 ( -0.101 0.047 0.023) 0.114 6.702 ( 0.106 -0.041 -0.005) 0.114 6.702 ( 0.106 0.041 -0.005) 0.114 6.849 ( -0.026 -0.039 -0.003) 0.047 6.849 ( -0.026 0.039 -0.003) 0.047 8.871 ( 0.093 -0.491 -0.078) 0.505 8.871 ( 0.093 0.491 -0.078) 0.505 9.081 ( 0.089 -0.150 0.036) 0.178 9.081 ( 0.089 0.150 0.036) 0.178 9.949 ( 0.216 -0.091 -0.006) 0.235 9.949 ( 0.216 0.091 -0.006) 0.235 10.306 ( 0.152 -0.057 0.002) 0.162 10.306 ( 0.152 0.057 0.002) 0.162 10.332 ( -0.025 -0.050 0.058) 0.081 10.332 ( -0.025 0.050 0.058) 0.081 10.557 ( 0.019 -0.013 0.018) 0.029 10.557 ( 0.019 0.013 0.018) 0.029 13.112 ( 0.169 -0.501 -0.501) 0.729 13.112 ( 0.169 0.501 -0.501) 0.729 13.270 ( -0.092 -0.224 -0.575) 0.624 13.270 ( -0.092 0.224 -0.575) 0.624 13.590 ( 0.346 -1.968 1.220) 2.341 13.590 ( 0.346 1.968 1.220) 2.341 14.218 ( 0.234 -1.316 0.190) 1.350 14.218 ( 0.234 1.316 0.190) 1.350 14.609 ( 0.080 -0.353 -0.323) 0.485 14.609 ( 0.080 0.353 -0.323) 0.485 15.304 ( 0.290 -0.112 -0.008) 0.311 15.304 ( 0.290 0.112 -0.008) 0.311 ======================= Grid point 58 (32/32) ======================= q-point: (-0.20 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 2.144 -3.000 1.937) 4.165 0.534 ( 2.144 3.000 1.937) 4.165 0.645 ( -0.479 -2.477 -0.051) 2.524 0.645 ( -0.479 2.477 -0.051) 2.524 0.701 ( -0.853 -1.948 -2.070) 2.967 0.701 ( -0.853 1.948 -2.070) 2.967 0.764 ( -2.586 -0.708 -1.388) 3.020 0.764 ( -2.586 0.708 -1.388) 3.020 0.901 ( -1.263 -2.570 1.116) 3.073 0.901 ( -1.263 2.570 1.116) 3.073 0.934 ( -3.765 -4.197 -2.204) 6.053 0.934 ( -3.765 4.197 -2.204) 6.053 0.999 ( -2.597 -2.104 1.012) 3.493 0.999 ( -2.597 2.104 1.012) 3.493 1.040 ( -0.093 -0.596 2.073) 2.159 1.040 ( -0.093 0.596 2.073) 2.159 1.135 ( 1.329 -1.062 -1.535) 2.291 1.135 ( 1.329 1.062 -1.535) 2.291 1.147 ( -1.080 -1.955 4.121) 4.687 1.147 ( -1.080 1.955 4.121) 4.687 1.203 ( -1.312 -2.280 -0.262) 2.644 1.203 ( -1.312 2.280 -0.262) 2.644 1.224 ( -0.811 -1.539 -0.496) 1.809 1.224 ( -0.811 1.539 -0.496) 1.809 1.231 ( -1.016 -0.941 -2.302) 2.686 1.231 ( -1.016 0.941 -2.302) 2.686 1.272 ( -0.144 -1.151 -0.176) 1.173 1.272 ( -0.144 1.151 -0.176) 1.173 1.337 ( -0.673 -1.955 0.202) 2.077 1.337 ( -0.673 1.955 0.202) 2.077 1.349 ( -1.722 -1.795 -1.649) 2.984 1.349 ( -1.722 1.795 -1.649) 2.984 1.426 ( 0.357 -2.862 -0.075) 2.885 1.426 ( 0.357 2.862 -0.075) 2.885 1.439 ( 1.220 -3.004 0.944) 3.377 1.439 ( 1.220 3.004 0.944) 3.377 1.468 ( 0.355 -3.781 0.853) 3.892 1.468 ( 0.355 3.781 0.853) 3.892 1.520 ( 1.640 -3.028 0.933) 3.568 1.520 ( 1.640 3.028 0.933) 3.568 1.556 ( 0.788 -1.926 0.669) 2.186 1.556 ( 0.788 1.926 0.669) 2.186 1.609 ( 0.553 -2.952 -0.384) 3.028 1.609 ( 0.553 2.952 -0.384) 3.028 1.627 ( -2.133 -2.180 0.905) 3.181 1.627 ( -2.133 2.180 0.905) 3.181 1.656 ( -1.214 -0.585 -0.147) 1.355 1.656 ( -1.214 0.585 -0.147) 1.355 1.695 ( 0.290 -1.727 -1.714) 2.451 1.695 ( 0.290 1.727 -1.714) 2.451 1.736 ( 0.760 -0.715 -1.054) 1.484 1.736 ( 0.760 0.715 -1.054) 1.484 1.768 ( 0.301 -0.951 0.585) 1.157 1.768 ( 0.301 0.951 0.585) 1.157 1.835 ( -0.029 -0.728 -0.003) 0.729 1.835 ( -0.029 0.728 -0.003) 0.729 1.851 ( -0.185 -1.813 1.396) 2.296 1.851 ( -0.185 1.813 1.396) 2.296 1.906 ( 0.559 -0.839 -0.369) 1.074 1.906 ( 0.559 0.839 -0.369) 1.074 1.933 ( 2.219 -1.367 1.041) 2.807 1.933 ( 2.219 1.367 1.041) 2.807 2.038 ( 0.512 -0.859 -0.089) 1.004 2.038 ( 0.512 0.859 -0.089) 1.004 2.063 ( 2.017 -1.913 0.831) 2.902 2.063 ( 2.017 1.913 0.831) 2.902 2.128 ( 0.828 -0.438 -0.762) 1.208 2.128 ( 0.828 0.438 -0.762) 1.208 2.218 ( 1.207 -1.615 1.759) 2.676 2.218 ( 1.207 1.615 1.759) 2.676 2.261 ( 0.081 -1.146 -2.658) 2.896 2.261 ( 0.081 1.146 -2.658) 2.896 2.439 ( 2.195 -1.948 0.362) 2.957 2.439 ( 2.195 1.948 0.362) 2.957 2.556 ( -1.969 -3.388 -0.032) 3.918 2.556 ( -1.969 3.388 -0.032) 3.918 2.662 ( -2.294 -0.625 -0.295) 2.395 2.662 ( -2.294 0.625 -0.295) 2.395 2.821 ( 0.992 -0.664 0.735) 1.402 2.821 ( 0.992 0.664 0.735) 1.402 2.909 ( 0.540 -0.651 -0.195) 0.868 2.909 ( 0.540 0.651 -0.195) 0.868 2.988 ( -1.101 -0.606 -1.020) 1.619 2.988 ( -1.101 0.606 -1.020) 1.619 3.308 ( 0.635 -0.887 0.339) 1.142 3.308 ( 0.635 0.887 0.339) 1.142 3.341 ( 1.190 -0.515 -0.389) 1.354 3.341 ( 1.190 0.515 -0.389) 1.354 3.417 ( -2.031 -1.154 -0.218) 2.347 3.417 ( -2.031 1.154 -0.218) 2.347 3.537 ( 1.263 -1.860 1.045) 2.479 3.537 ( 1.263 1.860 1.045) 2.479 3.550 ( -1.215 -2.524 0.453) 2.838 3.550 ( -1.215 2.524 0.453) 2.838 3.694 ( -1.498 -4.342 -2.794) 5.377 3.694 ( -1.498 4.342 -2.794) 5.377 3.763 ( -0.697 -1.904 1.509) 2.527 3.763 ( -0.697 1.904 1.509) 2.527 4.007 ( -0.284 -0.135 -0.409) 0.516 4.007 ( -0.284 0.135 -0.409) 0.516 4.637 ( 0.283 -0.679 0.277) 0.785 4.637 ( 0.283 0.679 0.277) 0.785 5.065 ( -0.810 -0.719 -0.837) 1.368 5.065 ( -0.810 0.719 -0.837) 1.368 5.135 ( 0.921 -1.337 0.503) 1.699 5.135 ( 0.921 1.337 0.503) 1.699 5.639 ( 0.751 -0.203 -0.380) 0.866 5.639 ( 0.751 0.203 -0.380) 0.866 5.687 ( 0.875 -1.184 0.918) 1.735 5.687 ( 0.875 1.184 0.918) 1.735 5.781 ( -1.140 -1.136 -0.115) 1.614 5.781 ( -1.140 1.136 -0.115) 1.614 6.200 ( -0.040 -0.069 0.016) 0.082 6.200 ( -0.040 0.069 0.016) 0.082 6.404 ( -0.172 -0.107 0.001) 0.202 6.404 ( -0.172 0.107 0.001) 0.202 6.704 ( 0.173 -0.084 -0.000) 0.193 6.704 ( 0.173 0.084 -0.000) 0.193 6.849 ( -0.044 -0.033 -0.001) 0.055 6.849 ( -0.044 0.033 -0.001) 0.055 8.873 ( 0.123 -0.489 -0.104) 0.515 8.873 ( 0.123 0.489 -0.104) 0.515 9.084 ( 0.175 -0.176 0.078) 0.261 9.084 ( 0.175 0.176 0.078) 0.261 9.955 ( 0.369 -0.136 0.023) 0.394 9.955 ( 0.369 0.136 0.023) 0.394 10.310 ( 0.277 -0.116 0.002) 0.301 10.310 ( 0.277 0.116 0.002) 0.301 10.331 ( -0.063 -0.099 0.050) 0.127 10.331 ( -0.063 0.099 0.050) 0.127 10.558 ( 0.029 -0.024 0.004) 0.038 10.558 ( 0.029 0.024 0.004) 0.038 13.116 ( 0.314 -0.646 -0.314) 0.784 13.116 ( 0.314 0.646 -0.314) 0.784 13.275 ( 0.512 -0.169 0.693) 0.879 13.275 ( 0.512 0.169 0.693) 0.879 13.594 ( -0.150 -3.069 -0.308) 3.088 13.594 ( -0.150 3.069 -0.308) 3.088 14.222 ( 0.149 -2.195 -0.347) 2.227 14.222 ( 0.149 2.195 -0.347) 2.227 14.615 ( 0.510 -0.385 0.450) 0.782 14.615 ( 0.510 0.385 0.450) 0.782 15.312 ( 0.447 -0.328 -0.059) 0.558 15.312 ( 0.447 0.328 -0.059) 0.558 =================== 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 3/12960 10.0 1.926 2.931 3.670 0.000 0.028 0.000 3/12960 20.0 0.510 0.783 0.964 0.000 0.013 0.000 3/12960 30.0 0.297 0.449 0.540 0.000 0.008 0.000 3/12960 40.0 0.216 0.322 0.382 0.000 0.007 0.000 3/12960 50.0 0.172 0.255 0.299 0.000 0.006 0.000 3/12960 60.0 0.144 0.214 0.247 0.000 0.006 0.000 3/12960 70.0 0.124 0.185 0.212 0.000 0.005 0.000 3/12960 80.0 0.109 0.163 0.186 0.000 0.005 0.000 3/12960 90.0 0.098 0.147 0.166 0.000 0.005 0.000 3/12960 100.0 0.088 0.135 0.150 0.000 0.005 0.000 3/12960 110.0 0.081 0.124 0.138 0.000 0.004 0.000 3/12960 120.0 0.075 0.116 0.127 0.000 0.004 0.000 3/12960 130.0 0.070 0.109 0.119 0.000 0.004 0.000 3/12960 140.0 0.065 0.103 0.111 0.000 0.004 0.000 3/12960 150.0 0.061 0.098 0.105 0.000 0.004 0.000 3/12960 160.0 0.058 0.094 0.099 0.000 0.003 0.000 3/12960 170.0 0.055 0.090 0.094 0.000 0.003 0.000 3/12960 180.0 0.052 0.086 0.090 0.000 0.003 0.000 3/12960 190.0 0.050 0.083 0.086 0.000 0.003 0.000 3/12960 200.0 0.048 0.080 0.082 0.000 0.003 0.000 3/12960 210.0 0.046 0.077 0.079 0.000 0.003 0.000 3/12960 220.0 0.044 0.074 0.076 0.000 0.003 0.000 3/12960 230.0 0.042 0.072 0.073 0.000 0.003 0.000 3/12960 240.0 0.041 0.070 0.070 0.000 0.003 0.000 3/12960 250.0 0.039 0.068 0.068 0.000 0.002 0.000 3/12960 260.0 0.038 0.065 0.066 0.000 0.002 0.000 3/12960 270.0 0.037 0.064 0.063 0.000 0.002 0.000 3/12960 280.0 0.035 0.062 0.061 0.000 0.002 0.000 3/12960 290.0 0.034 0.060 0.060 0.000 0.002 0.000 3/12960 300.0 0.033 0.058 0.058 0.000 0.002 0.000 3/12960 310.0 0.032 0.057 0.056 0.000 0.002 0.000 3/12960 320.0 0.031 0.055 0.055 0.000 0.002 0.000 3/12960 330.0 0.030 0.054 0.053 0.000 0.002 0.000 3/12960 340.0 0.030 0.053 0.052 0.000 0.002 0.000 3/12960 350.0 0.029 0.051 0.050 0.000 0.002 0.000 3/12960 360.0 0.028 0.050 0.049 0.000 0.002 0.000 3/12960 370.0 0.027 0.049 0.048 0.000 0.002 0.000 3/12960 380.0 0.027 0.048 0.047 0.000 0.002 0.000 3/12960 390.0 0.026 0.047 0.046 0.000 0.002 0.000 3/12960 400.0 0.026 0.046 0.045 0.000 0.002 0.000 3/12960 410.0 0.025 0.045 0.044 0.000 0.002 0.000 3/12960 420.0 0.024 0.044 0.043 0.000 0.002 0.000 3/12960 430.0 0.024 0.043 0.042 0.000 0.002 0.000 3/12960 440.0 0.023 0.042 0.041 0.000 0.002 0.000 3/12960 450.0 0.023 0.041 0.040 0.000 0.001 0.000 3/12960 460.0 0.022 0.040 0.039 0.000 0.001 0.000 3/12960 470.0 0.022 0.040 0.038 0.000 0.001 0.000 3/12960 480.0 0.021 0.039 0.038 0.000 0.001 0.000 3/12960 490.0 0.021 0.038 0.037 0.000 0.001 0.000 3/12960 500.0 0.021 0.037 0.036 0.000 0.001 0.000 3/12960 510.0 0.020 0.037 0.035 0.000 0.001 0.000 3/12960 520.0 0.020 0.036 0.035 0.000 0.001 0.000 3/12960 530.0 0.020 0.036 0.034 0.000 0.001 0.000 3/12960 540.0 0.019 0.035 0.034 0.000 0.001 0.000 3/12960 550.0 0.019 0.034 0.033 0.000 0.001 0.000 3/12960 560.0 0.019 0.034 0.032 0.000 0.001 0.000 3/12960 570.0 0.018 0.033 0.032 0.000 0.001 0.000 3/12960 580.0 0.018 0.033 0.031 0.000 0.001 0.000 3/12960 590.0 0.018 0.032 0.031 0.000 0.001 0.000 3/12960 600.0 0.017 0.032 0.030 0.000 0.001 0.000 3/12960 610.0 0.017 0.031 0.030 0.000 0.001 0.000 3/12960 620.0 0.017 0.031 0.029 0.000 0.001 0.000 3/12960 630.0 0.017 0.030 0.029 0.000 0.001 0.000 3/12960 640.0 0.016 0.030 0.029 0.000 0.001 0.000 3/12960 650.0 0.016 0.029 0.028 0.000 0.001 0.000 3/12960 660.0 0.016 0.029 0.028 0.000 0.001 0.000 3/12960 670.0 0.016 0.029 0.027 0.000 0.001 0.000 3/12960 680.0 0.015 0.028 0.027 0.000 0.001 0.000 3/12960 690.0 0.015 0.028 0.027 0.000 0.001 0.000 3/12960 700.0 0.015 0.027 0.026 0.000 0.001 0.000 3/12960 710.0 0.015 0.027 0.026 0.000 0.001 0.000 3/12960 720.0 0.015 0.027 0.025 0.000 0.001 0.000 3/12960 730.0 0.014 0.026 0.025 0.000 0.001 0.000 3/12960 740.0 0.014 0.026 0.025 0.000 0.001 0.000 3/12960 750.0 0.014 0.026 0.024 0.000 0.001 0.000 3/12960 760.0 0.014 0.025 0.024 0.000 0.001 0.000 3/12960 770.0 0.014 0.025 0.024 0.000 0.001 0.000 3/12960 780.0 0.013 0.025 0.024 0.000 0.001 0.000 3/12960 790.0 0.013 0.024 0.023 0.000 0.001 0.000 3/12960 800.0 0.013 0.024 0.023 0.000 0.001 0.000 3/12960 810.0 0.013 0.024 0.023 0.000 0.001 0.000 3/12960 820.0 0.013 0.024 0.022 0.000 0.001 0.000 3/12960 830.0 0.013 0.023 0.022 0.000 0.001 0.000 3/12960 840.0 0.012 0.023 0.022 0.000 0.001 0.000 3/12960 850.0 0.012 0.023 0.022 0.000 0.001 0.000 3/12960 860.0 0.012 0.022 0.021 0.000 0.001 0.000 3/12960 870.0 0.012 0.022 0.021 0.000 0.001 0.000 3/12960 880.0 0.012 0.022 0.021 0.000 0.001 0.000 3/12960 890.0 0.012 0.022 0.021 0.000 0.001 0.000 3/12960 900.0 0.012 0.021 0.020 0.000 0.001 0.000 3/12960 910.0 0.012 0.021 0.020 0.000 0.001 0.000 3/12960 920.0 0.011 0.021 0.020 0.000 0.001 0.000 3/12960 930.0 0.011 0.021 0.020 0.000 0.001 0.000 3/12960 940.0 0.011 0.021 0.020 0.000 0.001 0.000 3/12960 950.0 0.011 0.020 0.019 0.000 0.001 0.000 3/12960 960.0 0.011 0.020 0.019 0.000 0.001 0.000 3/12960 970.0 0.011 0.020 0.019 0.000 0.001 0.000 3/12960 980.0 0.011 0.020 0.019 0.000 0.001 0.000 3/12960 990.0 0.011 0.020 0.019 0.000 0.001 0.000 3/12960 1000.0 0.011 0.019 0.018 0.000 0.001 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m563.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:29:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|