----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:44:48]------------------------- 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 1 2] 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 14.181685390051907 0.000000000000000 0.000000000000000 b 0.000000000000000 12.786370279999998 0.000000000000000 c -1.424658723936523 0.000000000000000 8.775839555472263 Atomic positions (fractional): *1 K 0.96434181229259 0.09190795220570 0.24328858268907 39.098 2 K 0.96434181229259 0.40809204779430 0.74328858268907 39.098 3 K 0.03565818770741 0.90809204779430 0.75671141731093 39.098 4 K 0.03565818770741 0.59190795220570 0.25671141731093 39.098 *5 Pr 0.65075085679073 0.08474887368938 0.42040498274711 140.908 6 Pr 0.65075085679073 0.41525112631062 0.92040498274711 140.908 *7 Pr 0.35097505553215 0.58385271305806 0.59272483287466 140.908 *8 Pr 0.34655638619889 0.24936163349076 0.08537600020075 140.908 9 Pr 0.35097505553215 0.91614728694194 0.09272483287466 140.908 10 Pr 0.34655638619889 0.25063836650924 0.58537600020075 140.908 11 Pr 0.34924914320927 0.58474887368938 0.07959501725289 140.908 12 Pr 0.64902494446785 0.41614728694194 0.40727516712534 140.908 13 Pr 0.65344361380112 0.74936163349076 0.41462399979925 140.908 14 Pr 0.64902494446785 0.08385271305806 0.90727516712534 140.908 15 Pr 0.65344361380112 0.75063836650924 0.91462399979925 140.908 16 Pr 0.34924914320927 0.91525112631062 0.57959501725289 140.908 *17 Te 0.17411700573244 0.75041834861611 0.04033540475087 127.600 *18 Te 0.58329031697924 0.91533895269687 0.64477956169117 127.600 *19 Te 0.58594174288642 0.58020644451950 0.64910028096405 127.600 *20 Te 0.17071548050332 0.08010351830064 0.03078742841420 127.600 21 Te 0.17071548050332 0.41989648169936 0.53078742841421 127.600 22 Te 0.82588299426756 0.24958165138389 0.95966459524913 127.600 23 Te 0.41405825711358 0.08020644451950 0.85089971903595 127.600 24 Te 0.58594174288642 0.91979355548050 0.14910028096405 127.600 *25 Te 0.41915585985585 0.74628179931782 0.35382415720379 127.600 26 Te 0.82928451949668 0.58010351830064 0.46921257158579 127.600 *27 Te 0.83370109076680 0.76625723075707 0.21098357770928 127.600 *28 Te 0.82935002251553 0.58041951983404 0.95070544639990 127.600 29 Te 0.41915585985585 0.75371820068218 0.85382415720379 127.600 30 Te 0.41670968302076 0.41533895269687 0.85522043830883 127.600 31 Te 0.16629890923320 0.26625723075707 0.28901642229072 127.600 32 Te 0.41405825711358 0.41979355548050 0.35089971903595 127.600 33 Te 0.82935002251553 0.91958048016596 0.45070544639990 127.600 34 Te 0.83370109076680 0.73374276924293 0.71098357770928 127.600 *35 Te 0.82793439680392 0.09476072391602 0.70990667851280 127.600 36 Te 0.58084414014415 0.24628179931782 0.14617584279621 127.600 37 Te 0.58329031697924 0.58466104730313 0.14477956169117 127.600 38 Te 0.17206560319608 0.90523927608398 0.29009332148720 127.600 39 Te 0.17206560319608 0.59476072391602 0.79009332148720 127.600 40 Te 0.16629890923320 0.23374276924293 0.78901642229072 127.600 41 Te 0.82928451949668 0.91989648169936 0.96921257158579 127.600 42 Te 0.58084414014415 0.25371820068218 0.64617584279621 127.600 43 Te 0.41670968302076 0.08466104730313 0.35522043830883 127.600 44 Te 0.82588299426756 0.25041834861611 0.45966459524913 127.600 45 Te 0.82793439680392 0.40523927608398 0.20990667851280 127.600 46 Te 0.17411700573244 0.74958165138389 0.54033540475087 127.600 47 Te 0.17064997748447 0.41958048016596 0.04929455360010 127.600 48 Te 0.17064997748447 0.08041951983404 0.54929455360010 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.181685390051907 0.000000000000000 0.000000000000000 b 0.000000000000000 12.786370279999998 0.000000000000000 c -1.424658723936523 0.000000000000000 8.775839555472263 Atomic positions (fractional): *1 K 0.96434181229259 0.09190795220570 0.24328858268907 39.098 > 1 2 K 0.96434181229259 0.40809204779430 0.74328858268907 39.098 > 2 3 K 0.03565818770741 0.90809204779430 0.75671141731093 39.098 > 3 4 K 0.03565818770741 0.59190795220570 0.25671141731093 39.098 > 4 *5 Pr 0.65075085679073 0.08474887368938 0.42040498274711 140.908 > 5 6 Pr 0.65075085679073 0.41525112631062 0.92040498274711 140.908 > 6 *7 Pr 0.35097505553215 0.58385271305806 0.59272483287466 140.908 > 7 *8 Pr 0.34655638619889 0.24936163349076 0.08537600020075 140.908 > 8 9 Pr 0.35097505553215 0.91614728694194 0.09272483287466 140.908 > 9 10 Pr 0.34655638619889 0.25063836650924 0.58537600020075 140.908 > 10 11 Pr 0.34924914320927 0.58474887368938 0.07959501725289 140.908 > 11 12 Pr 0.64902494446785 0.41614728694194 0.40727516712534 140.908 > 12 13 Pr 0.65344361380112 0.74936163349076 0.41462399979925 140.908 > 13 14 Pr 0.64902494446785 0.08385271305806 0.90727516712534 140.908 > 14 15 Pr 0.65344361380112 0.75063836650924 0.91462399979925 140.908 > 15 16 Pr 0.34924914320927 0.91525112631062 0.57959501725289 140.908 > 16 *17 Te 0.17411700573244 0.75041834861611 0.04033540475087 127.600 > 17 *18 Te 0.58329031697924 0.91533895269687 0.64477956169117 127.600 > 18 *19 Te 0.58594174288642 0.58020644451950 0.64910028096405 127.600 > 19 *20 Te 0.17071548050332 0.08010351830064 0.03078742841420 127.600 > 20 21 Te 0.17071548050332 0.41989648169936 0.53078742841421 127.600 > 21 22 Te 0.82588299426756 0.24958165138389 0.95966459524913 127.600 > 22 23 Te 0.41405825711358 0.08020644451950 0.85089971903595 127.600 > 23 24 Te 0.58594174288642 0.91979355548050 0.14910028096405 127.600 > 24 *25 Te 0.41915585985585 0.74628179931782 0.35382415720379 127.600 > 25 26 Te 0.82928451949668 0.58010351830064 0.46921257158579 127.600 > 26 *27 Te 0.83370109076680 0.76625723075707 0.21098357770928 127.600 > 27 *28 Te 0.82935002251553 0.58041951983404 0.95070544639990 127.600 > 28 29 Te 0.41915585985585 0.75371820068218 0.85382415720379 127.600 > 29 30 Te 0.41670968302076 0.41533895269687 0.85522043830883 127.600 > 30 31 Te 0.16629890923320 0.26625723075707 0.28901642229072 127.600 > 31 32 Te 0.41405825711358 0.41979355548050 0.35089971903595 127.600 > 32 33 Te 0.82935002251553 0.91958048016596 0.45070544639990 127.600 > 33 34 Te 0.83370109076680 0.73374276924293 0.71098357770928 127.600 > 34 *35 Te 0.82793439680392 0.09476072391602 0.70990667851280 127.600 > 35 36 Te 0.58084414014415 0.24628179931782 0.14617584279621 127.600 > 36 37 Te 0.58329031697924 0.58466104730313 0.14477956169117 127.600 > 37 38 Te 0.17206560319608 0.90523927608398 0.29009332148720 127.600 > 38 39 Te 0.17206560319608 0.59476072391602 0.79009332148720 127.600 > 39 40 Te 0.16629890923320 0.23374276924293 0.78901642229072 127.600 > 40 41 Te 0.82928451949668 0.91989648169936 0.96921257158579 127.600 > 41 42 Te 0.58084414014415 0.25371820068218 0.64617584279621 127.600 > 42 43 Te 0.41670968302076 0.08466104730313 0.35522043830883 127.600 > 43 44 Te 0.82588299426756 0.25041834861611 0.45966459524913 127.600 > 44 45 Te 0.82793439680392 0.40523927608398 0.20990667851280 127.600 > 45 46 Te 0.17411700573244 0.74958165138389 0.54033540475087 127.600 > 46 47 Te 0.17064997748447 0.41958048016596 0.04929455360010 127.600 > 47 48 Te 0.17064997748447 0.08041951983404 0.54929455360010 127.600 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.181685390051907 0.000000000000000 0.000000000000000 b 0.000000000000000 12.786370279999998 0.000000000000000 c -2.849317447873046 0.000000000000000 17.551679110944526 Atomic positions (fractional): *1 K 0.96434181229259 0.09190795220570 0.12164429134453 39.098 > 1 2 K 0.96434181229259 0.09190795220570 0.62164429134453 39.098 > 1 3 K 0.96434181229259 0.40809204779430 0.37164429134453 39.098 > 2 4 K 0.96434181229259 0.40809204779430 0.87164429134453 39.098 > 2 5 K 0.03565818770741 0.90809204779430 0.37835570865547 39.098 > 3 6 K 0.03565818770741 0.90809204779430 0.87835570865547 39.098 > 3 7 K 0.03565818770741 0.59190795220570 0.12835570865547 39.098 > 4 8 K 0.03565818770741 0.59190795220570 0.62835570865547 39.098 > 4 *9 Pr 0.65075085679073 0.08474887368938 0.21020249137355 140.908 > 5 10 Pr 0.65075085679073 0.08474887368938 0.71020249137355 140.908 > 5 11 Pr 0.65075085679073 0.41525112631062 0.46020249137355 140.908 > 6 12 Pr 0.65075085679073 0.41525112631062 0.96020249137355 140.908 > 6 *13 Pr 0.35097505553215 0.58385271305806 0.29636241643733 140.908 > 7 14 Pr 0.35097505553215 0.58385271305806 0.79636241643733 140.908 > 7 *15 Pr 0.34655638619889 0.24936163349076 0.04268800010037 140.908 > 8 16 Pr 0.34655638619889 0.24936163349076 0.54268800010037 140.908 > 8 17 Pr 0.35097505553215 0.91614728694194 0.04636241643733 140.908 > 9 18 Pr 0.35097505553215 0.91614728694194 0.54636241643733 140.908 > 9 19 Pr 0.34655638619889 0.25063836650924 0.29268800010037 140.908 > 10 20 Pr 0.34655638619889 0.25063836650924 0.79268800010037 140.908 > 10 21 Pr 0.34924914320927 0.58474887368938 0.03979750862645 140.908 > 11 22 Pr 0.34924914320927 0.58474887368938 0.53979750862645 140.908 > 11 23 Pr 0.64902494446785 0.41614728694194 0.20363758356267 140.908 > 12 24 Pr 0.64902494446785 0.41614728694194 0.70363758356267 140.908 > 12 25 Pr 0.65344361380112 0.74936163349076 0.20731199989963 140.908 > 13 26 Pr 0.65344361380112 0.74936163349076 0.70731199989963 140.908 > 13 27 Pr 0.64902494446785 0.08385271305806 0.45363758356267 140.908 > 14 28 Pr 0.64902494446785 0.08385271305806 0.95363758356267 140.908 > 14 29 Pr 0.65344361380112 0.75063836650924 0.45731199989963 140.908 > 15 30 Pr 0.65344361380112 0.75063836650924 0.95731199989963 140.908 > 15 31 Pr 0.34924914320927 0.91525112631062 0.28979750862645 140.908 > 16 32 Pr 0.34924914320927 0.91525112631062 0.78979750862645 140.908 > 16 *33 Te 0.17411700573244 0.75041834861611 0.02016770237544 127.600 > 17 34 Te 0.17411700573244 0.75041834861611 0.52016770237544 127.600 > 17 *35 Te 0.58329031697924 0.91533895269687 0.32238978084559 127.600 > 18 36 Te 0.58329031697924 0.91533895269687 0.82238978084559 127.600 > 18 *37 Te 0.58594174288642 0.58020644451950 0.32455014048202 127.600 > 19 38 Te 0.58594174288642 0.58020644451950 0.82455014048202 127.600 > 19 *39 Te 0.17071548050332 0.08010351830064 0.01539371420710 127.600 > 20 40 Te 0.17071548050332 0.08010351830064 0.51539371420710 127.600 > 20 41 Te 0.17071548050332 0.41989648169936 0.26539371420710 127.600 > 21 42 Te 0.17071548050332 0.41989648169936 0.76539371420710 127.600 > 21 43 Te 0.82588299426756 0.24958165138389 0.47983229762456 127.600 > 22 44 Te 0.82588299426756 0.24958165138389 0.97983229762456 127.600 > 22 45 Te 0.41405825711358 0.08020644451950 0.42544985951798 127.600 > 23 46 Te 0.41405825711358 0.08020644451950 0.92544985951798 127.600 > 23 47 Te 0.58594174288642 0.91979355548050 0.07455014048202 127.600 > 24 48 Te 0.58594174288642 0.91979355548050 0.57455014048202 127.600 > 24 *49 Te 0.41915585985585 0.74628179931782 0.17691207860189 127.600 > 25 50 Te 0.41915585985585 0.74628179931782 0.67691207860189 127.600 > 25 51 Te 0.82928451949668 0.58010351830064 0.23460628579290 127.600 > 26 52 Te 0.82928451949668 0.58010351830064 0.73460628579290 127.600 > 26 *53 Te 0.83370109076680 0.76625723075707 0.10549178885464 127.600 > 27 54 Te 0.83370109076680 0.76625723075707 0.60549178885464 127.600 > 27 *55 Te 0.82935002251553 0.58041951983404 0.47535272319995 127.600 > 28 56 Te 0.82935002251553 0.58041951983404 0.97535272319995 127.600 > 28 57 Te 0.41915585985585 0.75371820068218 0.42691207860189 127.600 > 29 58 Te 0.41915585985585 0.75371820068218 0.92691207860189 127.600 > 29 59 Te 0.41670968302076 0.41533895269687 0.42761021915441 127.600 > 30 60 Te 0.41670968302076 0.41533895269687 0.92761021915441 127.600 > 30 61 Te 0.16629890923320 0.26625723075707 0.14450821114536 127.600 > 31 62 Te 0.16629890923320 0.26625723075707 0.64450821114536 127.600 > 31 63 Te 0.41405825711358 0.41979355548050 0.17544985951798 127.600 > 32 64 Te 0.41405825711358 0.41979355548050 0.67544985951798 127.600 > 32 65 Te 0.82935002251553 0.91958048016596 0.22535272319995 127.600 > 33 66 Te 0.82935002251553 0.91958048016596 0.72535272319995 127.600 > 33 67 Te 0.83370109076680 0.73374276924293 0.35549178885464 127.600 > 34 68 Te 0.83370109076680 0.73374276924293 0.85549178885464 127.600 > 34 *69 Te 0.82793439680392 0.09476072391602 0.35495333925640 127.600 > 35 70 Te 0.82793439680392 0.09476072391602 0.85495333925640 127.600 > 35 71 Te 0.58084414014415 0.24628179931782 0.07308792139811 127.600 > 36 72 Te 0.58084414014415 0.24628179931782 0.57308792139811 127.600 > 36 73 Te 0.58329031697924 0.58466104730313 0.07238978084559 127.600 > 37 74 Te 0.58329031697924 0.58466104730313 0.57238978084559 127.600 > 37 75 Te 0.17206560319608 0.90523927608398 0.14504666074360 127.600 > 38 76 Te 0.17206560319608 0.90523927608398 0.64504666074360 127.600 > 38 77 Te 0.17206560319608 0.59476072391602 0.39504666074360 127.600 > 39 78 Te 0.17206560319608 0.59476072391602 0.89504666074360 127.600 > 39 79 Te 0.16629890923320 0.23374276924293 0.39450821114536 127.600 > 40 80 Te 0.16629890923320 0.23374276924293 0.89450821114536 127.600 > 40 81 Te 0.82928451949668 0.91989648169936 0.48460628579290 127.600 > 41 82 Te 0.82928451949668 0.91989648169936 0.98460628579290 127.600 > 41 83 Te 0.58084414014415 0.25371820068218 0.32308792139811 127.600 > 42 84 Te 0.58084414014415 0.25371820068218 0.82308792139811 127.600 > 42 85 Te 0.41670968302076 0.08466104730313 0.17761021915441 127.600 > 43 86 Te 0.41670968302076 0.08466104730313 0.67761021915441 127.600 > 43 87 Te 0.82588299426756 0.25041834861611 0.22983229762456 127.600 > 44 88 Te 0.82588299426756 0.25041834861611 0.72983229762456 127.600 > 44 89 Te 0.82793439680392 0.40523927608398 0.10495333925640 127.600 > 45 90 Te 0.82793439680392 0.40523927608398 0.60495333925640 127.600 > 45 91 Te 0.17411700573244 0.74958165138389 0.27016770237544 127.600 > 46 92 Te 0.17411700573244 0.74958165138389 0.77016770237544 127.600 > 46 93 Te 0.17064997748447 0.41958048016596 0.02464727680005 127.600 > 47 94 Te 0.17064997748447 0.41958048016596 0.52464727680005 127.600 > 47 95 Te 0.17064997748447 0.08041951983404 0.27464727680005 127.600 > 48 96 Te 0.17064997748447 0.08041951983404 0.77464727680005 127.600 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4455950 0.0000000 -4.1805014 0.0000000 24.9653962 0.0000000 -4.1804553 0.0000000 32.1679215 -------------------------- Born effective charges -------------------------- 1 K 2.5445520 0.0083530 0.2187927 0.6243211 1.4060066 0.0890622 0.1868789 0.0141233 1.1862625 2 K 2.5445520 -0.0083530 0.2187927 -0.6243211 1.4060066 -0.0890622 0.1868789 -0.0141233 1.1862625 3 K 2.5445520 0.0083530 0.2187927 0.6243211 1.4060066 0.0890622 0.1868789 0.0141233 1.1862625 4 K 2.5445520 -0.0083530 0.2187927 -0.6243211 1.4060066 -0.0890622 0.1868789 -0.0141233 1.1862625 5 Pr 0.9987744 0.0643227 -0.2753366 0.2459418 3.8689861 0.3591038 0.6014090 -0.4445972 3.0891402 6 Pr 0.9987744 -0.0643227 -0.2753366 -0.2459418 3.8689861 -0.3591038 0.6014090 0.4445972 3.0891402 7 Pr 1.3106620 0.0598605 -0.3705920 -0.2371981 3.9002103 0.2231870 -1.0875812 -0.4333938 2.9660129 8 Pr 1.1670757 0.1065835 -0.4031139 -0.1054205 2.7614927 0.6877492 -0.3606404 -0.6714894 3.8689708 9 Pr 1.3106620 -0.0598605 -0.3705920 0.2371981 3.9002103 -0.2231870 -1.0875812 0.4333938 2.9660129 10 Pr 1.1670757 -0.1065835 -0.4031139 0.1054205 2.7614927 -0.6877492 -0.3606404 0.6714894 3.8689708 11 Pr 0.9987744 -0.0643227 -0.2753366 -0.2459418 3.8689861 -0.3591038 0.6014090 0.4445972 3.0891402 12 Pr 1.3106620 0.0598605 -0.3705920 -0.2371981 3.9002103 0.2231870 -1.0875812 -0.4333938 2.9660129 13 Pr 1.1670757 -0.1065835 -0.4031139 0.1054205 2.7614927 -0.6877492 -0.3606404 0.6714894 3.8689708 14 Pr 1.3106620 -0.0598605 -0.3705920 0.2371981 3.9002103 -0.2231870 -1.0875812 0.4333938 2.9660129 15 Pr 1.1670757 0.1065835 -0.4031139 -0.1054205 2.7614927 0.6877492 -0.3606404 -0.6714894 3.8689708 16 Pr 0.9987744 0.0643227 -0.2753366 0.2459418 3.8689861 0.3591038 0.6014090 -0.4445972 3.0891402 17 Te -0.8371708 -0.9522119 -1.0784993 -0.7402182 1.9400629 4.6260754 -1.0321454 5.5781782 5.0668935 18 Te -0.8808398 0.0013553 0.3023735 -0.0112451 -3.0080487 -0.0150379 0.1509607 -0.0525301 -2.5627075 19 Te -0.9648999 -0.1176207 0.4052448 0.1803324 -2.6283766 0.0712568 0.5204496 -0.0578851 -3.3361149 20 Te -0.6624326 0.3523256 0.1914973 0.5680738 -1.1149764 -1.9987672 0.3855526 -4.0808666 -2.2210511 21 Te -0.6624326 -0.3523256 0.1914973 -0.5680738 -1.1149764 1.9987672 0.3855526 4.0808666 -2.2210511 22 Te -0.8371708 -0.9522119 -1.0784993 -0.7402182 1.9400629 4.6260754 -1.0321454 5.5781782 5.0668935 23 Te -0.9648999 0.1176207 0.4052448 -0.1803324 -2.6283766 -0.0712568 0.5204496 0.0578851 -3.3361149 24 Te -0.9648999 0.1176207 0.4052448 -0.1803324 -2.6283766 -0.0712568 0.5204496 0.0578851 -3.3361149 25 Te -0.9187501 0.1394530 0.3518750 -0.5326544 -2.8897989 -0.0669390 0.3046866 0.0733407 -2.8747209 26 Te -0.6624326 -0.3523256 0.1914973 -0.5680738 -1.1149764 1.9987672 0.3855526 4.0808666 -2.2210511 27 Te -0.3534375 0.2117383 -0.8508961 -0.4931460 1.2503338 -0.0664442 -0.8530089 -0.0485684 4.8652076 28 Te -0.7283087 1.0070788 0.1916614 0.1443098 -1.1083251 -2.0973401 -0.0442294 -4.0001702 -2.0564429 29 Te -0.9187501 -0.1394530 0.3518750 0.5326544 -2.8897989 0.0669390 0.3046866 -0.0733407 -2.8747209 30 Te -0.8808398 -0.0013553 0.3023735 0.0112451 -3.0080487 0.0150379 0.1509607 0.0525301 -2.5627075 31 Te -0.3534375 -0.2117383 -0.8508961 0.4931460 1.2503338 0.0664442 -0.8530089 0.0485684 4.8652076 32 Te -0.9648999 -0.1176207 0.4052448 0.1803324 -2.6283766 0.0712568 0.5204496 -0.0578851 -3.3361149 33 Te -0.7283087 -1.0070788 0.1916614 -0.1443098 -1.1083251 2.0973401 -0.0442294 4.0001702 -2.0564429 34 Te -0.3534375 -0.2117383 -0.8508961 0.4931460 1.2503338 0.0664442 -0.8530089 0.0485684 4.8652076 35 Te -0.6752247 0.1756520 1.3169932 -0.7611116 -4.3775668 -0.1527402 1.2276680 0.0473850 -7.9914500 36 Te -0.9187501 -0.1394530 0.3518750 0.5326544 -2.8897989 0.0669390 0.3046866 -0.0733407 -2.8747209 37 Te -0.8808398 -0.0013553 0.3023735 0.0112451 -3.0080487 0.0150379 0.1509607 0.0525301 -2.5627075 38 Te -0.6752247 0.1756520 1.3169932 -0.7611116 -4.3775668 -0.1527402 1.2276680 0.0473850 -7.9914500 39 Te -0.6752247 -0.1756520 1.3169932 0.7611116 -4.3775668 0.1527402 1.2276680 -0.0473850 -7.9914500 40 Te -0.3534375 0.2117383 -0.8508961 -0.4931460 1.2503338 -0.0664442 -0.8530089 -0.0485684 4.8652076 41 Te -0.6624326 0.3523256 0.1914973 0.5680738 -1.1149764 -1.9987672 0.3855526 -4.0808666 -2.2210511 42 Te -0.9187501 0.1394530 0.3518750 -0.5326544 -2.8897989 -0.0669390 0.3046866 0.0733407 -2.8747209 43 Te -0.8808398 0.0013553 0.3023735 -0.0112451 -3.0080487 -0.0150379 0.1509607 -0.0525301 -2.5627075 44 Te -0.8371708 0.9522119 -1.0784993 0.7402182 1.9400629 -4.6260754 -1.0321454 -5.5781782 5.0668935 45 Te -0.6752247 -0.1756520 1.3169932 0.7611116 -4.3775668 0.1527402 1.2276680 -0.0473850 -7.9914500 46 Te -0.8371708 0.9522119 -1.0784993 0.7402182 1.9400629 -4.6260754 -1.0321454 -5.5781782 5.0668935 47 Te -0.7283087 1.0070788 0.1916614 0.1443098 -1.1083251 -2.0973401 -0.0442294 -4.0001702 -2.0564429 48 Te -0.7283087 -1.0070788 0.1916614 -0.1443098 -1.1083251 2.0973401 -0.0442294 4.0001702 -2.0564429 ---------------------------------------------------------------------------- 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) 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: 1000 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1152 / 1152 (1) 140 eigenvectors found. (1) Complementary block size: 59 (1) Compute compressed projector. (1) Use standard solver. (1) 35 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) 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: 1000 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1152 / 1152 (1) 140 eigenvectors found. (1) Complementary block size: 59 (1) Compute compressed projector. (1) Use standard solver. (1) 35 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, 35), data: (1152, 59) @ (59, 35) |-- (152, 140), data: True |-- (500, 477), data: False |-- (500, 22), data: (500, 45) @ (45, 22) |-- (250, 228), data: True |-- (250, 227), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (1152, 1128), data: False |-- (1152, 35), data: (1152, 59) @ (59, 35) |-- (152, 140), data: True |-- (500, 477), data: False |-- (500, 22), data: (500, 45) @ (45, 22) |-- (250, 228), data: True |-- (250, 227), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1440 - Time: 1.191 Solver_block: 200 / 1440 - Time: 1.011 Solver_block: 300 / 1440 - Time: 1.010 Solver_block: 400 / 1440 - Time: 1.013 Solver_block: 500 / 1440 - Time: 1.011 Solver_block: 600 / 1440 - Time: 1.011 Solver_block: 700 / 1440 - Time: 1.012 Solver_block: 800 / 1440 - Time: 1.015 Solver_block: 900 / 1440 - Time: 1.003 Solver_block: 1000 / 1440 - Time: 1.013 Solver_block: 1100 / 1440 - Time: 1.010 Solver_block: 1200 / 1440 - Time: 1.011 Solver_block: 1300 / 1440 - Time: 1.009 Solver_block: 1400 / 1440 - Time: 1.011 Solver_block: 1440 / 1440 - Time: 0.540 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.266 --------------------------------- 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) 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: 1000 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1152 / 1152 (1) 140 eigenvectors found. (1) Complementary block size: 59 (1) Compute compressed projector. (1) Use standard solver. (1) 35 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) 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: 1000 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1152 / 1152 (1) 140 eigenvectors found. (1) Complementary block size: 59 (1) Compute compressed projector. (1) Use standard solver. (1) 35 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, 35), data: (1152, 59) @ (59, 35) |-- (152, 140), data: True |-- (500, 477), data: False |-- (500, 22), data: (500, 45) @ (45, 22) |-- (250, 228), data: True |-- (250, 227), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (1152, 1128), data: False |-- (1152, 35), data: (1152, 59) @ (59, 35) |-- (152, 140), data: True |-- (500, 477), data: False |-- (500, 22), data: (500, 45) @ (45, 22) |-- (250, 228), data: True |-- (250, 227), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), 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 17:45:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:45:57]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.181685390051907 0.000000000000000 0.000000000000000 b 0.000000000000000 12.786370279999998 0.000000000000000 c -1.424658723936523 0.000000000000000 8.775839555472263 Atomic positions (fractional): 1 K 0.96434181229259 0.09190795220570 0.24328858268907 39.098 2 K 0.96434181229259 0.40809204779430 0.74328858268907 39.098 3 K 0.03565818770741 0.90809204779430 0.75671141731093 39.098 4 K 0.03565818770741 0.59190795220570 0.25671141731093 39.098 5 Pr 0.65075085679073 0.08474887368938 0.42040498274711 140.908 6 Pr 0.65075085679073 0.41525112631062 0.92040498274711 140.908 7 Pr 0.35097505553215 0.58385271305806 0.59272483287466 140.908 8 Pr 0.34655638619889 0.24936163349076 0.08537600020075 140.908 9 Pr 0.35097505553215 0.91614728694194 0.09272483287466 140.908 10 Pr 0.34655638619889 0.25063836650924 0.58537600020075 140.908 11 Pr 0.34924914320927 0.58474887368938 0.07959501725289 140.908 12 Pr 0.64902494446785 0.41614728694194 0.40727516712534 140.908 13 Pr 0.65344361380112 0.74936163349076 0.41462399979925 140.908 14 Pr 0.64902494446785 0.08385271305806 0.90727516712534 140.908 15 Pr 0.65344361380112 0.75063836650924 0.91462399979925 140.908 16 Pr 0.34924914320927 0.91525112631062 0.57959501725289 140.908 17 Te 0.17411700573244 0.75041834861611 0.04033540475087 127.600 18 Te 0.58329031697924 0.91533895269687 0.64477956169117 127.600 19 Te 0.58594174288642 0.58020644451950 0.64910028096405 127.600 20 Te 0.17071548050332 0.08010351830064 0.03078742841420 127.600 21 Te 0.17071548050332 0.41989648169936 0.53078742841421 127.600 22 Te 0.82588299426756 0.24958165138389 0.95966459524913 127.600 23 Te 0.41405825711358 0.08020644451950 0.85089971903595 127.600 24 Te 0.58594174288642 0.91979355548050 0.14910028096405 127.600 25 Te 0.41915585985585 0.74628179931782 0.35382415720379 127.600 26 Te 0.82928451949668 0.58010351830064 0.46921257158579 127.600 27 Te 0.83370109076680 0.76625723075707 0.21098357770928 127.600 28 Te 0.82935002251553 0.58041951983404 0.95070544639990 127.600 29 Te 0.41915585985585 0.75371820068218 0.85382415720379 127.600 30 Te 0.41670968302076 0.41533895269687 0.85522043830883 127.600 31 Te 0.16629890923320 0.26625723075707 0.28901642229072 127.600 32 Te 0.41405825711358 0.41979355548050 0.35089971903595 127.600 33 Te 0.82935002251553 0.91958048016596 0.45070544639990 127.600 34 Te 0.83370109076680 0.73374276924293 0.71098357770928 127.600 35 Te 0.82793439680392 0.09476072391602 0.70990667851280 127.600 36 Te 0.58084414014415 0.24628179931782 0.14617584279621 127.600 37 Te 0.58329031697924 0.58466104730313 0.14477956169117 127.600 38 Te 0.17206560319608 0.90523927608398 0.29009332148720 127.600 39 Te 0.17206560319608 0.59476072391602 0.79009332148720 127.600 40 Te 0.16629890923320 0.23374276924293 0.78901642229072 127.600 41 Te 0.82928451949668 0.91989648169936 0.96921257158579 127.600 42 Te 0.58084414014415 0.25371820068218 0.64617584279621 127.600 43 Te 0.41670968302076 0.08466104730313 0.35522043830883 127.600 44 Te 0.82588299426756 0.25041834861611 0.45966459524913 127.600 45 Te 0.82793439680392 0.40523927608398 0.20990667851280 127.600 46 Te 0.17411700573244 0.74958165138389 0.54033540475087 127.600 47 Te 0.17064997748447 0.41958048016596 0.04929455360010 127.600 48 Te 0.17064997748447 0.08041951983404 0.54929455360010 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.181685390051907 0.000000000000000 0.000000000000000 b 0.000000000000000 12.786370279999998 0.000000000000000 c -2.849317447873046 0.000000000000000 17.551679110944526 Atomic positions (fractional): 1 K 0.96434181229259 0.09190795220570 0.12164429134453 39.098 > 1 2 K 0.96434181229259 0.09190795220570 0.62164429134453 39.098 > 1 3 K 0.96434181229259 0.40809204779430 0.37164429134453 39.098 > 3 4 K 0.96434181229259 0.40809204779430 0.87164429134453 39.098 > 3 5 K 0.03565818770741 0.90809204779430 0.37835570865547 39.098 > 5 6 K 0.03565818770741 0.90809204779430 0.87835570865547 39.098 > 5 7 K 0.03565818770741 0.59190795220570 0.12835570865547 39.098 > 7 8 K 0.03565818770741 0.59190795220570 0.62835570865547 39.098 > 7 9 Pr 0.65075085679073 0.08474887368938 0.21020249137355 140.908 > 9 10 Pr 0.65075085679073 0.08474887368938 0.71020249137355 140.908 > 9 11 Pr 0.65075085679073 0.41525112631062 0.46020249137355 140.908 > 11 12 Pr 0.65075085679073 0.41525112631062 0.96020249137355 140.908 > 11 13 Pr 0.35097505553215 0.58385271305806 0.29636241643733 140.908 > 13 14 Pr 0.35097505553215 0.58385271305806 0.79636241643733 140.908 > 13 15 Pr 0.34655638619889 0.24936163349076 0.04268800010037 140.908 > 15 16 Pr 0.34655638619889 0.24936163349076 0.54268800010037 140.908 > 15 17 Pr 0.35097505553215 0.91614728694194 0.04636241643733 140.908 > 17 18 Pr 0.35097505553215 0.91614728694194 0.54636241643733 140.908 > 17 19 Pr 0.34655638619889 0.25063836650924 0.29268800010037 140.908 > 19 20 Pr 0.34655638619889 0.25063836650924 0.79268800010037 140.908 > 19 21 Pr 0.34924914320927 0.58474887368938 0.03979750862645 140.908 > 21 22 Pr 0.34924914320927 0.58474887368938 0.53979750862645 140.908 > 21 23 Pr 0.64902494446785 0.41614728694194 0.20363758356267 140.908 > 23 24 Pr 0.64902494446785 0.41614728694194 0.70363758356267 140.908 > 23 25 Pr 0.65344361380112 0.74936163349076 0.20731199989963 140.908 > 25 26 Pr 0.65344361380112 0.74936163349076 0.70731199989963 140.908 > 25 27 Pr 0.64902494446785 0.08385271305806 0.45363758356267 140.908 > 27 28 Pr 0.64902494446785 0.08385271305806 0.95363758356267 140.908 > 27 29 Pr 0.65344361380112 0.75063836650924 0.45731199989963 140.908 > 29 30 Pr 0.65344361380112 0.75063836650924 0.95731199989963 140.908 > 29 31 Pr 0.34924914320927 0.91525112631062 0.28979750862645 140.908 > 31 32 Pr 0.34924914320927 0.91525112631062 0.78979750862645 140.908 > 31 33 Te 0.17411700573244 0.75041834861611 0.02016770237544 127.600 > 33 34 Te 0.17411700573244 0.75041834861611 0.52016770237544 127.600 > 33 35 Te 0.58329031697924 0.91533895269687 0.32238978084559 127.600 > 35 36 Te 0.58329031697924 0.91533895269687 0.82238978084559 127.600 > 35 37 Te 0.58594174288642 0.58020644451950 0.32455014048202 127.600 > 37 38 Te 0.58594174288642 0.58020644451950 0.82455014048202 127.600 > 37 39 Te 0.17071548050332 0.08010351830064 0.01539371420710 127.600 > 39 40 Te 0.17071548050332 0.08010351830064 0.51539371420710 127.600 > 39 41 Te 0.17071548050332 0.41989648169936 0.26539371420710 127.600 > 41 42 Te 0.17071548050332 0.41989648169936 0.76539371420710 127.600 > 41 43 Te 0.82588299426756 0.24958165138389 0.47983229762456 127.600 > 43 44 Te 0.82588299426756 0.24958165138389 0.97983229762456 127.600 > 43 45 Te 0.41405825711358 0.08020644451950 0.42544985951798 127.600 > 45 46 Te 0.41405825711358 0.08020644451950 0.92544985951798 127.600 > 45 47 Te 0.58594174288642 0.91979355548050 0.07455014048202 127.600 > 47 48 Te 0.58594174288642 0.91979355548050 0.57455014048202 127.600 > 47 49 Te 0.41915585985585 0.74628179931782 0.17691207860189 127.600 > 49 50 Te 0.41915585985585 0.74628179931782 0.67691207860189 127.600 > 49 51 Te 0.82928451949668 0.58010351830064 0.23460628579290 127.600 > 51 52 Te 0.82928451949668 0.58010351830064 0.73460628579290 127.600 > 51 53 Te 0.83370109076680 0.76625723075707 0.10549178885464 127.600 > 53 54 Te 0.83370109076680 0.76625723075707 0.60549178885464 127.600 > 53 55 Te 0.82935002251553 0.58041951983404 0.47535272319995 127.600 > 55 56 Te 0.82935002251553 0.58041951983404 0.97535272319995 127.600 > 55 57 Te 0.41915585985585 0.75371820068218 0.42691207860189 127.600 > 57 58 Te 0.41915585985585 0.75371820068218 0.92691207860189 127.600 > 57 59 Te 0.41670968302076 0.41533895269687 0.42761021915441 127.600 > 59 60 Te 0.41670968302076 0.41533895269687 0.92761021915441 127.600 > 59 61 Te 0.16629890923320 0.26625723075707 0.14450821114536 127.600 > 61 62 Te 0.16629890923320 0.26625723075707 0.64450821114536 127.600 > 61 63 Te 0.41405825711358 0.41979355548050 0.17544985951798 127.600 > 63 64 Te 0.41405825711358 0.41979355548050 0.67544985951798 127.600 > 63 65 Te 0.82935002251553 0.91958048016596 0.22535272319995 127.600 > 65 66 Te 0.82935002251553 0.91958048016596 0.72535272319995 127.600 > 65 67 Te 0.83370109076680 0.73374276924293 0.35549178885464 127.600 > 67 68 Te 0.83370109076680 0.73374276924293 0.85549178885464 127.600 > 67 69 Te 0.82793439680392 0.09476072391602 0.35495333925640 127.600 > 69 70 Te 0.82793439680392 0.09476072391602 0.85495333925640 127.600 > 69 71 Te 0.58084414014415 0.24628179931782 0.07308792139811 127.600 > 71 72 Te 0.58084414014415 0.24628179931782 0.57308792139811 127.600 > 71 73 Te 0.58329031697924 0.58466104730313 0.07238978084559 127.600 > 73 74 Te 0.58329031697924 0.58466104730313 0.57238978084559 127.600 > 73 75 Te 0.17206560319608 0.90523927608398 0.14504666074360 127.600 > 75 76 Te 0.17206560319608 0.90523927608398 0.64504666074360 127.600 > 75 77 Te 0.17206560319608 0.59476072391602 0.39504666074360 127.600 > 77 78 Te 0.17206560319608 0.59476072391602 0.89504666074360 127.600 > 77 79 Te 0.16629890923320 0.23374276924293 0.39450821114536 127.600 > 79 80 Te 0.16629890923320 0.23374276924293 0.89450821114536 127.600 > 79 81 Te 0.82928451949668 0.91989648169936 0.48460628579290 127.600 > 81 82 Te 0.82928451949668 0.91989648169936 0.98460628579290 127.600 > 81 83 Te 0.58084414014415 0.25371820068218 0.32308792139811 127.600 > 83 84 Te 0.58084414014415 0.25371820068218 0.82308792139811 127.600 > 83 85 Te 0.41670968302076 0.08466104730313 0.17761021915441 127.600 > 85 86 Te 0.41670968302076 0.08466104730313 0.67761021915441 127.600 > 85 87 Te 0.82588299426756 0.25041834861611 0.22983229762456 127.600 > 87 88 Te 0.82588299426756 0.25041834861611 0.72983229762456 127.600 > 87 89 Te 0.82793439680392 0.40523927608398 0.10495333925640 127.600 > 89 90 Te 0.82793439680392 0.40523927608398 0.60495333925640 127.600 > 89 91 Te 0.17411700573244 0.74958165138389 0.27016770237544 127.600 > 91 92 Te 0.17411700573244 0.74958165138389 0.77016770237544 127.600 > 91 93 Te 0.17064997748447 0.41958048016596 0.02464727680005 127.600 > 93 94 Te 0.17064997748447 0.41958048016596 0.52464727680005 127.600 > 93 95 Te 0.17064997748447 0.08041951983404 0.27464727680005 127.600 > 95 96 Te 0.17064997748447 0.08041951983404 0.77464727680005 127.600 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4455950 0.0000000 -4.1805014 0.0000000 24.9653962 0.0000000 -4.1804553 0.0000000 32.1679215 -------------------------- Born effective charges -------------------------- 1 K 2.5445520 0.0083530 0.2187927 0.6243211 1.4060066 0.0890622 0.1868789 0.0141233 1.1862625 2 K 2.5445520 -0.0083530 0.2187927 -0.6243211 1.4060066 -0.0890622 0.1868789 -0.0141233 1.1862625 3 K 2.5445520 0.0083530 0.2187927 0.6243211 1.4060066 0.0890622 0.1868789 0.0141233 1.1862625 4 K 2.5445520 -0.0083530 0.2187927 -0.6243211 1.4060066 -0.0890622 0.1868789 -0.0141233 1.1862625 5 Pr 0.9987744 0.0643227 -0.2753366 0.2459418 3.8689861 0.3591038 0.6014090 -0.4445972 3.0891402 6 Pr 0.9987744 -0.0643227 -0.2753366 -0.2459418 3.8689861 -0.3591038 0.6014090 0.4445972 3.0891402 7 Pr 1.3106620 0.0598605 -0.3705920 -0.2371981 3.9002103 0.2231870 -1.0875812 -0.4333938 2.9660129 8 Pr 1.1670757 0.1065835 -0.4031139 -0.1054205 2.7614927 0.6877492 -0.3606404 -0.6714894 3.8689708 9 Pr 1.3106620 -0.0598605 -0.3705920 0.2371981 3.9002103 -0.2231870 -1.0875812 0.4333938 2.9660129 10 Pr 1.1670757 -0.1065835 -0.4031139 0.1054205 2.7614927 -0.6877492 -0.3606404 0.6714894 3.8689708 11 Pr 0.9987744 -0.0643227 -0.2753366 -0.2459418 3.8689861 -0.3591038 0.6014090 0.4445972 3.0891402 12 Pr 1.3106620 0.0598605 -0.3705920 -0.2371981 3.9002103 0.2231870 -1.0875812 -0.4333938 2.9660129 13 Pr 1.1670757 -0.1065835 -0.4031139 0.1054205 2.7614927 -0.6877492 -0.3606404 0.6714894 3.8689708 14 Pr 1.3106620 -0.0598605 -0.3705920 0.2371981 3.9002103 -0.2231870 -1.0875812 0.4333938 2.9660129 15 Pr 1.1670757 0.1065835 -0.4031139 -0.1054205 2.7614927 0.6877492 -0.3606404 -0.6714894 3.8689708 16 Pr 0.9987744 0.0643227 -0.2753366 0.2459418 3.8689861 0.3591038 0.6014090 -0.4445972 3.0891402 17 Te -0.8371708 -0.9522119 -1.0784993 -0.7402182 1.9400629 4.6260754 -1.0321454 5.5781782 5.0668935 18 Te -0.8808398 0.0013553 0.3023735 -0.0112451 -3.0080487 -0.0150379 0.1509607 -0.0525301 -2.5627075 19 Te -0.9648999 -0.1176207 0.4052448 0.1803324 -2.6283766 0.0712568 0.5204496 -0.0578851 -3.3361149 20 Te -0.6624326 0.3523256 0.1914973 0.5680738 -1.1149764 -1.9987672 0.3855526 -4.0808666 -2.2210511 21 Te -0.6624326 -0.3523256 0.1914973 -0.5680738 -1.1149764 1.9987672 0.3855526 4.0808666 -2.2210511 22 Te -0.8371708 -0.9522119 -1.0784993 -0.7402182 1.9400629 4.6260754 -1.0321454 5.5781782 5.0668935 23 Te -0.9648999 0.1176207 0.4052448 -0.1803324 -2.6283766 -0.0712568 0.5204496 0.0578851 -3.3361149 24 Te -0.9648999 0.1176207 0.4052448 -0.1803324 -2.6283766 -0.0712568 0.5204496 0.0578851 -3.3361149 25 Te -0.9187501 0.1394530 0.3518750 -0.5326544 -2.8897989 -0.0669390 0.3046866 0.0733407 -2.8747209 26 Te -0.6624326 -0.3523256 0.1914973 -0.5680738 -1.1149764 1.9987672 0.3855526 4.0808666 -2.2210511 27 Te -0.3534375 0.2117383 -0.8508961 -0.4931460 1.2503338 -0.0664442 -0.8530089 -0.0485684 4.8652076 28 Te -0.7283087 1.0070788 0.1916614 0.1443098 -1.1083251 -2.0973401 -0.0442294 -4.0001702 -2.0564429 29 Te -0.9187501 -0.1394530 0.3518750 0.5326544 -2.8897989 0.0669390 0.3046866 -0.0733407 -2.8747209 30 Te -0.8808398 -0.0013553 0.3023735 0.0112451 -3.0080487 0.0150379 0.1509607 0.0525301 -2.5627075 31 Te -0.3534375 -0.2117383 -0.8508961 0.4931460 1.2503338 0.0664442 -0.8530089 0.0485684 4.8652076 32 Te -0.9648999 -0.1176207 0.4052448 0.1803324 -2.6283766 0.0712568 0.5204496 -0.0578851 -3.3361149 33 Te -0.7283087 -1.0070788 0.1916614 -0.1443098 -1.1083251 2.0973401 -0.0442294 4.0001702 -2.0564429 34 Te -0.3534375 -0.2117383 -0.8508961 0.4931460 1.2503338 0.0664442 -0.8530089 0.0485684 4.8652076 35 Te -0.6752247 0.1756520 1.3169932 -0.7611116 -4.3775668 -0.1527402 1.2276680 0.0473850 -7.9914500 36 Te -0.9187501 -0.1394530 0.3518750 0.5326544 -2.8897989 0.0669390 0.3046866 -0.0733407 -2.8747209 37 Te -0.8808398 -0.0013553 0.3023735 0.0112451 -3.0080487 0.0150379 0.1509607 0.0525301 -2.5627075 38 Te -0.6752247 0.1756520 1.3169932 -0.7611116 -4.3775668 -0.1527402 1.2276680 0.0473850 -7.9914500 39 Te -0.6752247 -0.1756520 1.3169932 0.7611116 -4.3775668 0.1527402 1.2276680 -0.0473850 -7.9914500 40 Te -0.3534375 0.2117383 -0.8508961 -0.4931460 1.2503338 -0.0664442 -0.8530089 -0.0485684 4.8652076 41 Te -0.6624326 0.3523256 0.1914973 0.5680738 -1.1149764 -1.9987672 0.3855526 -4.0808666 -2.2210511 42 Te -0.9187501 0.1394530 0.3518750 -0.5326544 -2.8897989 -0.0669390 0.3046866 0.0733407 -2.8747209 43 Te -0.8808398 0.0013553 0.3023735 -0.0112451 -3.0080487 -0.0150379 0.1509607 -0.0525301 -2.5627075 44 Te -0.8371708 0.9522119 -1.0784993 0.7402182 1.9400629 -4.6260754 -1.0321454 -5.5781782 5.0668935 45 Te -0.6752247 -0.1756520 1.3169932 0.7611116 -4.3775668 0.1527402 1.2276680 -0.0473850 -7.9914500 46 Te -0.8371708 0.9522119 -1.0784993 0.7402182 1.9400629 -4.6260754 -1.0321454 -5.5781782 5.0668935 47 Te -0.7283087 1.0070788 0.1916614 0.1443098 -1.1083251 -2.0973401 -0.0442294 -4.0001702 -2.0564429 48 Te -0.7283087 -1.0070788 0.1916614 -0.1443098 -1.1083251 2.0973401 -0.0442294 4.0001702 -2.0564429 ---------------------------------------------------------------------------- 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] [-0.0016 0.0000 0.0099] [ 0.0016 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] [-0.0016 0.0000 0.0099] [ 0.0016 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] [-0.0016 0.0000 0.0099] [ 0.0016 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 35, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 39, 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] [-0.0016 0.0000 0.0099] [ 0.0016 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 53, 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] [-0.0016 0.0000 0.0099] [ 0.0016 0.0000 -0.0099] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0016 0.0000 0.0099] [ 0.0016 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] [-0.0016 0.0000 0.0099] [ 0.0016 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:46:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:46:40]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.181685390051907 0.000000000000000 0.000000000000000 b 0.000000000000000 12.786370279999998 0.000000000000000 c -1.424658723936523 0.000000000000000 8.775839555472263 Atomic positions (fractional): 1 K 0.96434181229259 0.09190795220570 0.24328858268907 39.098 2 K 0.96434181229259 0.40809204779430 0.74328858268907 39.098 3 K 0.03565818770741 0.90809204779430 0.75671141731093 39.098 4 K 0.03565818770741 0.59190795220570 0.25671141731093 39.098 5 Pr 0.65075085679073 0.08474887368938 0.42040498274711 140.908 6 Pr 0.65075085679073 0.41525112631062 0.92040498274711 140.908 7 Pr 0.35097505553215 0.58385271305806 0.59272483287466 140.908 8 Pr 0.34655638619889 0.24936163349076 0.08537600020075 140.908 9 Pr 0.35097505553215 0.91614728694194 0.09272483287466 140.908 10 Pr 0.34655638619889 0.25063836650924 0.58537600020075 140.908 11 Pr 0.34924914320927 0.58474887368938 0.07959501725289 140.908 12 Pr 0.64902494446785 0.41614728694194 0.40727516712534 140.908 13 Pr 0.65344361380112 0.74936163349076 0.41462399979925 140.908 14 Pr 0.64902494446785 0.08385271305806 0.90727516712534 140.908 15 Pr 0.65344361380112 0.75063836650924 0.91462399979925 140.908 16 Pr 0.34924914320927 0.91525112631062 0.57959501725289 140.908 17 Te 0.17411700573244 0.75041834861611 0.04033540475087 127.600 18 Te 0.58329031697924 0.91533895269687 0.64477956169117 127.600 19 Te 0.58594174288642 0.58020644451950 0.64910028096405 127.600 20 Te 0.17071548050332 0.08010351830064 0.03078742841420 127.600 21 Te 0.17071548050332 0.41989648169936 0.53078742841421 127.600 22 Te 0.82588299426756 0.24958165138389 0.95966459524913 127.600 23 Te 0.41405825711358 0.08020644451950 0.85089971903595 127.600 24 Te 0.58594174288642 0.91979355548050 0.14910028096405 127.600 25 Te 0.41915585985585 0.74628179931782 0.35382415720379 127.600 26 Te 0.82928451949668 0.58010351830064 0.46921257158579 127.600 27 Te 0.83370109076680 0.76625723075707 0.21098357770928 127.600 28 Te 0.82935002251553 0.58041951983404 0.95070544639990 127.600 29 Te 0.41915585985585 0.75371820068218 0.85382415720379 127.600 30 Te 0.41670968302076 0.41533895269687 0.85522043830883 127.600 31 Te 0.16629890923320 0.26625723075707 0.28901642229072 127.600 32 Te 0.41405825711358 0.41979355548050 0.35089971903595 127.600 33 Te 0.82935002251553 0.91958048016596 0.45070544639990 127.600 34 Te 0.83370109076680 0.73374276924293 0.71098357770928 127.600 35 Te 0.82793439680392 0.09476072391602 0.70990667851280 127.600 36 Te 0.58084414014415 0.24628179931782 0.14617584279621 127.600 37 Te 0.58329031697924 0.58466104730313 0.14477956169117 127.600 38 Te 0.17206560319608 0.90523927608398 0.29009332148720 127.600 39 Te 0.17206560319608 0.59476072391602 0.79009332148720 127.600 40 Te 0.16629890923320 0.23374276924293 0.78901642229072 127.600 41 Te 0.82928451949668 0.91989648169936 0.96921257158579 127.600 42 Te 0.58084414014415 0.25371820068218 0.64617584279621 127.600 43 Te 0.41670968302076 0.08466104730313 0.35522043830883 127.600 44 Te 0.82588299426756 0.25041834861611 0.45966459524913 127.600 45 Te 0.82793439680392 0.40523927608398 0.20990667851280 127.600 46 Te 0.17411700573244 0.74958165138389 0.54033540475087 127.600 47 Te 0.17064997748447 0.41958048016596 0.04929455360010 127.600 48 Te 0.17064997748447 0.08041951983404 0.54929455360010 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.181685390051907 0.000000000000000 0.000000000000000 b 0.000000000000000 12.786370279999998 0.000000000000000 c -2.849317447873046 0.000000000000000 17.551679110944526 Atomic positions (fractional): 1 K 0.96434181229259 0.09190795220570 0.12164429134453 39.098 > 1 2 K 0.96434181229259 0.09190795220570 0.62164429134453 39.098 > 1 3 K 0.96434181229259 0.40809204779430 0.37164429134453 39.098 > 3 4 K 0.96434181229259 0.40809204779430 0.87164429134453 39.098 > 3 5 K 0.03565818770741 0.90809204779430 0.37835570865547 39.098 > 5 6 K 0.03565818770741 0.90809204779430 0.87835570865547 39.098 > 5 7 K 0.03565818770741 0.59190795220570 0.12835570865547 39.098 > 7 8 K 0.03565818770741 0.59190795220570 0.62835570865547 39.098 > 7 9 Pr 0.65075085679073 0.08474887368938 0.21020249137355 140.908 > 9 10 Pr 0.65075085679073 0.08474887368938 0.71020249137355 140.908 > 9 11 Pr 0.65075085679073 0.41525112631062 0.46020249137355 140.908 > 11 12 Pr 0.65075085679073 0.41525112631062 0.96020249137355 140.908 > 11 13 Pr 0.35097505553215 0.58385271305806 0.29636241643733 140.908 > 13 14 Pr 0.35097505553215 0.58385271305806 0.79636241643733 140.908 > 13 15 Pr 0.34655638619889 0.24936163349076 0.04268800010037 140.908 > 15 16 Pr 0.34655638619889 0.24936163349076 0.54268800010037 140.908 > 15 17 Pr 0.35097505553215 0.91614728694194 0.04636241643733 140.908 > 17 18 Pr 0.35097505553215 0.91614728694194 0.54636241643733 140.908 > 17 19 Pr 0.34655638619889 0.25063836650924 0.29268800010037 140.908 > 19 20 Pr 0.34655638619889 0.25063836650924 0.79268800010037 140.908 > 19 21 Pr 0.34924914320927 0.58474887368938 0.03979750862645 140.908 > 21 22 Pr 0.34924914320927 0.58474887368938 0.53979750862645 140.908 > 21 23 Pr 0.64902494446785 0.41614728694194 0.20363758356267 140.908 > 23 24 Pr 0.64902494446785 0.41614728694194 0.70363758356267 140.908 > 23 25 Pr 0.65344361380112 0.74936163349076 0.20731199989963 140.908 > 25 26 Pr 0.65344361380112 0.74936163349076 0.70731199989963 140.908 > 25 27 Pr 0.64902494446785 0.08385271305806 0.45363758356267 140.908 > 27 28 Pr 0.64902494446785 0.08385271305806 0.95363758356267 140.908 > 27 29 Pr 0.65344361380112 0.75063836650924 0.45731199989963 140.908 > 29 30 Pr 0.65344361380112 0.75063836650924 0.95731199989963 140.908 > 29 31 Pr 0.34924914320927 0.91525112631062 0.28979750862645 140.908 > 31 32 Pr 0.34924914320927 0.91525112631062 0.78979750862645 140.908 > 31 33 Te 0.17411700573244 0.75041834861611 0.02016770237544 127.600 > 33 34 Te 0.17411700573244 0.75041834861611 0.52016770237544 127.600 > 33 35 Te 0.58329031697924 0.91533895269687 0.32238978084559 127.600 > 35 36 Te 0.58329031697924 0.91533895269687 0.82238978084559 127.600 > 35 37 Te 0.58594174288642 0.58020644451950 0.32455014048202 127.600 > 37 38 Te 0.58594174288642 0.58020644451950 0.82455014048202 127.600 > 37 39 Te 0.17071548050332 0.08010351830064 0.01539371420710 127.600 > 39 40 Te 0.17071548050332 0.08010351830064 0.51539371420710 127.600 > 39 41 Te 0.17071548050332 0.41989648169936 0.26539371420710 127.600 > 41 42 Te 0.17071548050332 0.41989648169936 0.76539371420710 127.600 > 41 43 Te 0.82588299426756 0.24958165138389 0.47983229762456 127.600 > 43 44 Te 0.82588299426756 0.24958165138389 0.97983229762456 127.600 > 43 45 Te 0.41405825711358 0.08020644451950 0.42544985951798 127.600 > 45 46 Te 0.41405825711358 0.08020644451950 0.92544985951798 127.600 > 45 47 Te 0.58594174288642 0.91979355548050 0.07455014048202 127.600 > 47 48 Te 0.58594174288642 0.91979355548050 0.57455014048202 127.600 > 47 49 Te 0.41915585985585 0.74628179931782 0.17691207860189 127.600 > 49 50 Te 0.41915585985585 0.74628179931782 0.67691207860189 127.600 > 49 51 Te 0.82928451949668 0.58010351830064 0.23460628579290 127.600 > 51 52 Te 0.82928451949668 0.58010351830064 0.73460628579290 127.600 > 51 53 Te 0.83370109076680 0.76625723075707 0.10549178885464 127.600 > 53 54 Te 0.83370109076680 0.76625723075707 0.60549178885464 127.600 > 53 55 Te 0.82935002251553 0.58041951983404 0.47535272319995 127.600 > 55 56 Te 0.82935002251553 0.58041951983404 0.97535272319995 127.600 > 55 57 Te 0.41915585985585 0.75371820068218 0.42691207860189 127.600 > 57 58 Te 0.41915585985585 0.75371820068218 0.92691207860189 127.600 > 57 59 Te 0.41670968302076 0.41533895269687 0.42761021915441 127.600 > 59 60 Te 0.41670968302076 0.41533895269687 0.92761021915441 127.600 > 59 61 Te 0.16629890923320 0.26625723075707 0.14450821114536 127.600 > 61 62 Te 0.16629890923320 0.26625723075707 0.64450821114536 127.600 > 61 63 Te 0.41405825711358 0.41979355548050 0.17544985951798 127.600 > 63 64 Te 0.41405825711358 0.41979355548050 0.67544985951798 127.600 > 63 65 Te 0.82935002251553 0.91958048016596 0.22535272319995 127.600 > 65 66 Te 0.82935002251553 0.91958048016596 0.72535272319995 127.600 > 65 67 Te 0.83370109076680 0.73374276924293 0.35549178885464 127.600 > 67 68 Te 0.83370109076680 0.73374276924293 0.85549178885464 127.600 > 67 69 Te 0.82793439680392 0.09476072391602 0.35495333925640 127.600 > 69 70 Te 0.82793439680392 0.09476072391602 0.85495333925640 127.600 > 69 71 Te 0.58084414014415 0.24628179931782 0.07308792139811 127.600 > 71 72 Te 0.58084414014415 0.24628179931782 0.57308792139811 127.600 > 71 73 Te 0.58329031697924 0.58466104730313 0.07238978084559 127.600 > 73 74 Te 0.58329031697924 0.58466104730313 0.57238978084559 127.600 > 73 75 Te 0.17206560319608 0.90523927608398 0.14504666074360 127.600 > 75 76 Te 0.17206560319608 0.90523927608398 0.64504666074360 127.600 > 75 77 Te 0.17206560319608 0.59476072391602 0.39504666074360 127.600 > 77 78 Te 0.17206560319608 0.59476072391602 0.89504666074360 127.600 > 77 79 Te 0.16629890923320 0.23374276924293 0.39450821114536 127.600 > 79 80 Te 0.16629890923320 0.23374276924293 0.89450821114536 127.600 > 79 81 Te 0.82928451949668 0.91989648169936 0.48460628579290 127.600 > 81 82 Te 0.82928451949668 0.91989648169936 0.98460628579290 127.600 > 81 83 Te 0.58084414014415 0.25371820068218 0.32308792139811 127.600 > 83 84 Te 0.58084414014415 0.25371820068218 0.82308792139811 127.600 > 83 85 Te 0.41670968302076 0.08466104730313 0.17761021915441 127.600 > 85 86 Te 0.41670968302076 0.08466104730313 0.67761021915441 127.600 > 85 87 Te 0.82588299426756 0.25041834861611 0.22983229762456 127.600 > 87 88 Te 0.82588299426756 0.25041834861611 0.72983229762456 127.600 > 87 89 Te 0.82793439680392 0.40523927608398 0.10495333925640 127.600 > 89 90 Te 0.82793439680392 0.40523927608398 0.60495333925640 127.600 > 89 91 Te 0.17411700573244 0.74958165138389 0.27016770237544 127.600 > 91 92 Te 0.17411700573244 0.74958165138389 0.77016770237544 127.600 > 91 93 Te 0.17064997748447 0.41958048016596 0.02464727680005 127.600 > 93 94 Te 0.17064997748447 0.41958048016596 0.52464727680005 127.600 > 93 95 Te 0.17064997748447 0.08041951983404 0.27464727680005 127.600 > 95 96 Te 0.17064997748447 0.08041951983404 0.77464727680005 127.600 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4455950 0.0000000 -4.1805014 0.0000000 24.9653962 0.0000000 -4.1804553 0.0000000 32.1679215 -------------------------- Born effective charges -------------------------- 1 K 2.5445520 0.0083530 0.2187927 0.6243211 1.4060066 0.0890622 0.1868789 0.0141233 1.1862625 2 K 2.5445520 -0.0083530 0.2187927 -0.6243211 1.4060066 -0.0890622 0.1868789 -0.0141233 1.1862625 3 K 2.5445520 0.0083530 0.2187927 0.6243211 1.4060066 0.0890622 0.1868789 0.0141233 1.1862625 4 K 2.5445520 -0.0083530 0.2187927 -0.6243211 1.4060066 -0.0890622 0.1868789 -0.0141233 1.1862625 5 Pr 0.9987744 0.0643227 -0.2753366 0.2459418 3.8689861 0.3591038 0.6014090 -0.4445972 3.0891402 6 Pr 0.9987744 -0.0643227 -0.2753366 -0.2459418 3.8689861 -0.3591038 0.6014090 0.4445972 3.0891402 7 Pr 1.3106620 0.0598605 -0.3705920 -0.2371981 3.9002103 0.2231870 -1.0875812 -0.4333938 2.9660129 8 Pr 1.1670757 0.1065835 -0.4031139 -0.1054205 2.7614927 0.6877492 -0.3606404 -0.6714894 3.8689708 9 Pr 1.3106620 -0.0598605 -0.3705920 0.2371981 3.9002103 -0.2231870 -1.0875812 0.4333938 2.9660129 10 Pr 1.1670757 -0.1065835 -0.4031139 0.1054205 2.7614927 -0.6877492 -0.3606404 0.6714894 3.8689708 11 Pr 0.9987744 -0.0643227 -0.2753366 -0.2459418 3.8689861 -0.3591038 0.6014090 0.4445972 3.0891402 12 Pr 1.3106620 0.0598605 -0.3705920 -0.2371981 3.9002103 0.2231870 -1.0875812 -0.4333938 2.9660129 13 Pr 1.1670757 -0.1065835 -0.4031139 0.1054205 2.7614927 -0.6877492 -0.3606404 0.6714894 3.8689708 14 Pr 1.3106620 -0.0598605 -0.3705920 0.2371981 3.9002103 -0.2231870 -1.0875812 0.4333938 2.9660129 15 Pr 1.1670757 0.1065835 -0.4031139 -0.1054205 2.7614927 0.6877492 -0.3606404 -0.6714894 3.8689708 16 Pr 0.9987744 0.0643227 -0.2753366 0.2459418 3.8689861 0.3591038 0.6014090 -0.4445972 3.0891402 17 Te -0.8371708 -0.9522119 -1.0784993 -0.7402182 1.9400629 4.6260754 -1.0321454 5.5781782 5.0668935 18 Te -0.8808398 0.0013553 0.3023735 -0.0112451 -3.0080487 -0.0150379 0.1509607 -0.0525301 -2.5627075 19 Te -0.9648999 -0.1176207 0.4052448 0.1803324 -2.6283766 0.0712568 0.5204496 -0.0578851 -3.3361149 20 Te -0.6624326 0.3523256 0.1914973 0.5680738 -1.1149764 -1.9987672 0.3855526 -4.0808666 -2.2210511 21 Te -0.6624326 -0.3523256 0.1914973 -0.5680738 -1.1149764 1.9987672 0.3855526 4.0808666 -2.2210511 22 Te -0.8371708 -0.9522119 -1.0784993 -0.7402182 1.9400629 4.6260754 -1.0321454 5.5781782 5.0668935 23 Te -0.9648999 0.1176207 0.4052448 -0.1803324 -2.6283766 -0.0712568 0.5204496 0.0578851 -3.3361149 24 Te -0.9648999 0.1176207 0.4052448 -0.1803324 -2.6283766 -0.0712568 0.5204496 0.0578851 -3.3361149 25 Te -0.9187501 0.1394530 0.3518750 -0.5326544 -2.8897989 -0.0669390 0.3046866 0.0733407 -2.8747209 26 Te -0.6624326 -0.3523256 0.1914973 -0.5680738 -1.1149764 1.9987672 0.3855526 4.0808666 -2.2210511 27 Te -0.3534375 0.2117383 -0.8508961 -0.4931460 1.2503338 -0.0664442 -0.8530089 -0.0485684 4.8652076 28 Te -0.7283087 1.0070788 0.1916614 0.1443098 -1.1083251 -2.0973401 -0.0442294 -4.0001702 -2.0564429 29 Te -0.9187501 -0.1394530 0.3518750 0.5326544 -2.8897989 0.0669390 0.3046866 -0.0733407 -2.8747209 30 Te -0.8808398 -0.0013553 0.3023735 0.0112451 -3.0080487 0.0150379 0.1509607 0.0525301 -2.5627075 31 Te -0.3534375 -0.2117383 -0.8508961 0.4931460 1.2503338 0.0664442 -0.8530089 0.0485684 4.8652076 32 Te -0.9648999 -0.1176207 0.4052448 0.1803324 -2.6283766 0.0712568 0.5204496 -0.0578851 -3.3361149 33 Te -0.7283087 -1.0070788 0.1916614 -0.1443098 -1.1083251 2.0973401 -0.0442294 4.0001702 -2.0564429 34 Te -0.3534375 -0.2117383 -0.8508961 0.4931460 1.2503338 0.0664442 -0.8530089 0.0485684 4.8652076 35 Te -0.6752247 0.1756520 1.3169932 -0.7611116 -4.3775668 -0.1527402 1.2276680 0.0473850 -7.9914500 36 Te -0.9187501 -0.1394530 0.3518750 0.5326544 -2.8897989 0.0669390 0.3046866 -0.0733407 -2.8747209 37 Te -0.8808398 -0.0013553 0.3023735 0.0112451 -3.0080487 0.0150379 0.1509607 0.0525301 -2.5627075 38 Te -0.6752247 0.1756520 1.3169932 -0.7611116 -4.3775668 -0.1527402 1.2276680 0.0473850 -7.9914500 39 Te -0.6752247 -0.1756520 1.3169932 0.7611116 -4.3775668 0.1527402 1.2276680 -0.0473850 -7.9914500 40 Te -0.3534375 0.2117383 -0.8508961 -0.4931460 1.2503338 -0.0664442 -0.8530089 -0.0485684 4.8652076 41 Te -0.6624326 0.3523256 0.1914973 0.5680738 -1.1149764 -1.9987672 0.3855526 -4.0808666 -2.2210511 42 Te -0.9187501 0.1394530 0.3518750 -0.5326544 -2.8897989 -0.0669390 0.3046866 0.0733407 -2.8747209 43 Te -0.8808398 0.0013553 0.3023735 -0.0112451 -3.0080487 -0.0150379 0.1509607 -0.0525301 -2.5627075 44 Te -0.8371708 0.9522119 -1.0784993 0.7402182 1.9400629 -4.6260754 -1.0321454 -5.5781782 5.0668935 45 Te -0.6752247 -0.1756520 1.3169932 0.7611116 -4.3775668 0.1527402 1.2276680 -0.0473850 -7.9914500 46 Te -0.8371708 0.9522119 -1.0784993 0.7402182 1.9400629 -4.6260754 -1.0321454 -5.5781782 5.0668935 47 Te -0.7283087 1.0070788 0.1916614 0.1443098 -1.1083251 -2.0973401 -0.0442294 -4.0001702 -2.0564429 48 Te -0.7283087 -1.0070788 0.1916614 -0.1443098 -1.1083251 2.0973401 -0.0442294 4.0001702 -2.0564429 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 6 ] 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: 0.36, Number of G-points: 301, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.524 ( 0.000 0.000 0.000) 0.000 4.540 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.187 ( 9.641 0.000 -2.996) 10.096 0.239 ( 11.753 0.000 1.564) 11.857 0.421 ( 19.753 0.000 6.832) 20.901 0.872 ( -5.229 0.000 -1.784) 5.525 0.875 ( -5.685 0.000 -0.675) 5.725 1.230 ( -1.129 0.000 -0.117) 1.135 1.299 ( -2.224 0.000 -0.728) 2.340 1.472 ( 4.902 0.000 0.635) 4.943 1.506 ( 1.017 0.000 0.052) 1.018 1.568 ( 2.406 0.000 2.695) 3.613 1.583 ( -0.714 0.000 1.874) 2.005 1.586 ( -0.888 0.000 0.464) 1.002 1.614 ( 0.416 0.000 -1.750) 1.799 1.620 ( -7.103 0.000 -0.128) 7.104 1.641 ( 0.816 0.000 -3.721) 3.809 1.666 ( -2.393 0.000 -2.044) 3.147 1.739 ( -0.629 0.000 1.666) 1.781 1.781 ( 2.070 0.000 0.575) 2.149 1.806 ( -1.196 0.000 0.978) 1.545 1.853 ( -0.684 0.000 -2.487) 2.580 1.890 ( 0.539 0.000 -1.331) 1.436 1.906 ( -0.150 0.000 -0.379) 0.407 1.915 ( 0.182 0.000 0.339) 0.385 1.922 ( -0.630 0.000 2.951) 3.017 1.988 ( 1.420 0.000 -3.266) 3.561 2.020 ( -0.926 0.000 1.233) 1.542 2.038 ( -0.501 0.000 1.563) 1.641 2.058 ( -0.353 0.000 2.718) 2.741 2.077 ( -0.484 0.000 -0.070) 0.489 2.080 ( -0.329 0.000 1.093) 1.142 2.098 ( 0.903 0.000 -0.839) 1.233 2.114 ( 0.982 0.000 0.575) 1.138 2.143 ( -1.083 0.000 3.026) 3.214 2.172 ( -0.040 0.000 -2.891) 2.891 2.190 ( 0.228 0.000 -0.807) 0.839 2.215 ( -0.420 0.000 -1.012) 1.096 2.273 ( -1.347 0.000 -2.453) 2.799 2.309 ( 0.863 0.000 -0.052) 0.865 2.311 ( -0.436 0.000 1.224) 1.299 2.349 ( -1.772 0.000 2.425) 3.003 2.359 ( 2.347 0.000 -0.722) 2.455 2.361 ( 0.834 0.000 -1.914) 2.088 2.376 ( -0.869 0.000 3.076) 3.197 2.406 ( -0.091 0.000 -0.227) 0.245 2.406 ( 0.379 0.000 1.627) 1.670 2.427 ( 0.620 0.000 0.353) 0.714 2.448 ( 1.081 0.000 0.798) 1.344 2.455 ( 0.314 0.000 -2.965) 2.982 2.477 ( 1.395 0.000 -2.136) 2.552 2.504 ( -5.183 0.000 -0.847) 5.251 2.543 ( 3.548 0.000 -0.223) 3.555 2.564 ( 1.034 0.000 -3.992) 4.123 2.572 ( 1.490 0.000 0.143) 1.497 2.572 ( -1.923 0.000 -2.108) 2.853 2.606 ( 1.480 0.000 1.374) 2.019 2.650 ( -0.941 0.000 0.560) 1.095 2.696 ( 3.092 0.000 -4.835) 5.739 2.710 ( -2.396 0.000 2.109) 3.192 2.722 ( -0.414 0.000 -1.412) 1.472 2.733 ( -0.667 0.000 0.651) 0.932 2.773 ( 0.091 0.000 -1.973) 1.975 2.774 ( -1.352 0.000 3.384) 3.644 2.791 ( 0.302 0.000 -0.307) 0.431 2.819 ( -1.854 0.000 2.719) 3.291 2.833 ( -0.409 0.000 1.456) 1.512 2.848 ( 1.248 0.000 1.587) 2.019 2.883 ( -0.459 0.000 0.150) 0.483 2.890 ( 1.061 0.000 2.388) 2.613 2.895 ( -0.190 0.000 -0.380) 0.425 2.921 ( 0.809 0.000 -0.668) 1.049 2.933 ( -0.956 0.000 0.446) 1.055 2.959 ( -0.585 0.000 -0.791) 0.984 2.962 ( 1.940 0.000 -0.435) 1.988 3.032 ( 1.984 0.000 -0.196) 1.994 3.043 ( -0.601 0.000 3.308) 3.362 3.047 ( 0.883 0.000 0.324) 0.940 3.066 ( -0.518 0.000 -5.029) 5.055 3.076 ( 0.265 0.000 -2.369) 2.384 3.080 ( -2.472 0.000 -0.373) 2.500 3.090 ( -0.727 0.000 3.877) 3.945 3.125 ( -0.463 0.000 0.419) 0.624 3.135 ( 0.293 0.000 -1.037) 1.077 3.142 ( 0.313 0.000 -0.555) 0.638 3.172 ( -0.540 0.000 1.061) 1.190 3.178 ( 0.438 0.000 -4.576) 4.597 3.204 ( -0.216 0.000 0.486) 0.531 3.236 ( 0.614 0.000 -0.187) 0.642 3.305 ( 0.638 0.000 0.834) 1.050 3.324 ( 1.836 0.000 0.844) 2.021 3.361 ( -1.160 0.000 2.170) 2.460 3.407 ( 0.190 0.000 -0.266) 0.327 3.410 ( 0.051 0.000 0.180) 0.188 3.419 ( -1.044 0.000 -0.815) 1.324 3.429 ( 1.246 0.000 -2.472) 2.768 3.478 ( -1.151 0.000 -0.024) 1.151 3.493 ( -0.101 0.000 -0.123) 0.159 3.546 ( 0.427 0.000 0.728) 0.844 3.549 ( 2.343 0.000 3.817) 4.479 3.571 ( 2.746 0.000 -0.191) 2.752 3.586 ( 0.538 0.000 -1.808) 1.886 3.649 ( -0.776 0.000 -0.500) 0.924 3.663 ( -0.299 0.000 0.282) 0.411 3.688 ( 0.058 0.000 -0.442) 0.446 3.689 ( -1.314 0.000 -0.692) 1.485 3.706 ( 0.044 0.000 0.412) 0.414 3.710 ( -0.775 0.000 -0.098) 0.781 3.749 ( -2.416 0.000 0.110) 2.419 3.809 ( 0.069 0.000 0.322) 0.329 3.828 ( -0.067 0.000 0.724) 0.727 3.829 ( -0.205 0.000 0.096) 0.226 3.854 ( -0.079 0.000 0.175) 0.192 3.884 ( 0.080 0.000 -0.066) 0.104 3.922 ( -0.619 0.000 0.139) 0.634 3.923 ( 1.173 0.000 1.287) 1.742 3.981 ( -0.205 0.000 0.579) 0.614 3.989 ( 0.141 0.000 -0.657) 0.672 3.991 ( 0.171 0.000 1.920) 1.927 4.009 ( 2.464 0.000 -12.791) 13.026 4.050 ( -1.611 0.000 7.308) 7.483 4.063 ( -0.223 0.000 0.029) 0.225 4.070 ( 0.304 0.000 -0.935) 0.983 4.083 ( -0.200 0.000 0.728) 0.755 4.112 ( 0.159 0.000 -0.527) 0.550 4.120 ( -0.178 0.000 0.169) 0.245 4.140 ( -0.031 0.000 0.751) 0.752 4.172 ( -0.076 0.000 0.107) 0.131 4.198 ( -1.989 0.000 -1.574) 2.536 4.199 ( 0.382 0.000 -0.616) 0.725 4.202 ( 0.152 0.000 0.519) 0.541 4.223 ( -0.395 0.000 0.330) 0.515 4.238 ( -0.246 0.000 0.215) 0.327 4.299 ( -0.255 0.000 -0.202) 0.326 4.319 ( 1.464 0.000 1.259) 1.931 4.358 ( 0.388 0.000 -1.753) 1.795 4.360 ( 0.305 0.000 -0.257) 0.399 4.370 ( -0.085 0.000 -0.291) 0.303 4.378 ( 0.517 0.000 0.427) 0.671 4.380 ( 0.500 0.000 -0.157) 0.524 4.499 ( -0.519 0.000 2.206) 2.267 4.526 ( 0.112 0.000 0.668) 0.677 4.538 ( -0.112 0.000 -0.745) 0.753 4.570 ( -0.488 0.000 1.074) 1.180 4.593 ( 0.053 0.000 0.113) 0.125 4.690 ( -0.319 0.000 -0.079) 0.328 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.001 0.000 0.000) 0.001 0.366 ( 0.001 0.000 -0.000) 0.001 0.638 ( 0.006 0.000 0.001) 0.007 0.801 ( 0.000 0.000 -0.000) 0.001 0.805 ( 0.000 0.000 -0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 -0.000) 0.000 1.507 ( 0.003 0.000 0.002) 0.003 1.513 ( 0.002 0.000 -0.001) 0.003 1.558 ( 0.000 0.000 -0.001) 0.001 1.573 ( 0.000 0.000 -0.001) 0.001 1.576 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 -0.000) 0.000 1.605 ( -0.000 0.000 0.001) 0.001 1.640 ( 0.000 0.000 -0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.798 ( -0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.001 0.000 0.001) 0.001 1.890 ( 0.000 0.000 -0.000) 0.000 1.904 ( 0.000 0.000 -0.000) 0.000 1.916 ( 0.000 0.000 -0.000) 0.000 1.917 ( 0.000 0.000 -0.001) 0.001 2.011 ( -0.000 0.000 0.000) 0.000 2.019 ( 0.001 0.000 -0.002) 0.003 2.036 ( 0.000 0.000 0.001) 0.001 2.042 ( -0.001 0.000 0.001) 0.001 2.071 ( 0.001 0.000 0.002) 0.002 2.076 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 -0.002) 0.002 2.138 ( -0.000 0.000 0.000) 0.000 2.174 ( 0.002 0.000 -0.001) 0.002 2.188 ( 0.000 0.000 0.001) 0.001 2.211 ( 0.000 0.000 -0.000) 0.000 2.256 ( 0.002 0.000 -0.000) 0.002 2.315 ( -0.003 0.000 0.001) 0.003 2.324 ( 0.003 0.000 0.000) 0.003 2.334 ( -0.002 0.000 0.000) 0.002 2.365 ( 0.000 0.000 -0.001) 0.001 2.384 ( 0.004 0.000 0.009) 0.009 2.385 ( 0.001 0.000 -0.001) 0.002 2.393 ( 0.004 0.000 -0.005) 0.007 2.414 ( 0.005 0.000 0.000) 0.005 2.415 ( -0.005 0.000 0.000) 0.005 2.426 ( 0.000 0.000 -0.000) 0.000 2.447 ( 0.000 0.000 -0.000) 0.000 2.489 ( 0.002 0.000 0.001) 0.002 2.502 ( -0.001 0.000 -0.002) 0.002 2.522 ( 0.003 0.000 0.001) 0.004 2.573 ( -0.000 0.000 0.000) 0.000 2.585 ( 0.001 0.000 -0.001) 0.001 2.594 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.005 0.000 0.003) 0.006 2.660 ( -0.002 0.000 -0.002) 0.003 2.691 ( -0.010 0.000 -0.005) 0.011 2.696 ( 0.010 0.000 0.004) 0.011 2.703 ( 0.000 0.000 -0.001) 0.001 2.740 ( -0.001 0.000 0.002) 0.002 2.751 ( 0.003 0.000 -0.003) 0.004 2.756 ( -0.000 0.000 -0.000) 0.001 2.794 ( 0.000 0.000 0.001) 0.001 2.802 ( 0.001 0.000 -0.000) 0.001 2.834 ( 0.000 0.000 0.000) 0.001 2.856 ( 0.001 0.000 0.000) 0.001 2.892 ( 0.001 0.000 -0.003) 0.003 2.893 ( -0.000 0.000 0.003) 0.003 2.907 ( -0.000 0.000 -0.001) 0.001 2.924 ( -0.000 0.000 -0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.001 2.952 ( 0.000 0.000 -0.000) 0.000 2.978 ( -0.000 0.000 -0.000) 0.000 3.040 ( 0.000 0.000 -0.000) 0.000 3.051 ( 0.002 0.000 0.001) 0.003 3.053 ( -0.002 0.000 -0.000) 0.002 3.053 ( -0.000 0.000 0.001) 0.001 3.058 ( 0.000 0.000 -0.001) 0.001 3.080 ( -0.005 0.000 0.016) 0.017 3.087 ( 0.015 0.000 -0.017) 0.022 3.121 ( -0.000 0.000 0.001) 0.001 3.134 ( 0.002 0.000 -0.002) 0.003 3.145 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.001 0.000 0.003) 0.003 3.191 ( -0.001 0.000 -0.001) 0.001 3.201 ( 0.003 0.000 0.001) 0.003 3.240 ( 0.002 0.000 0.000) 0.002 3.315 ( 0.001 0.000 0.001) 0.001 3.344 ( 0.001 0.000 -0.001) 0.002 3.351 ( 0.000 0.000 -0.000) 0.000 3.403 ( 0.001 0.000 0.000) 0.001 3.409 ( 0.001 0.000 0.001) 0.002 3.411 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 -0.000) 0.001 3.464 ( 0.000 0.000 -0.001) 0.001 3.492 ( 0.000 0.000 -0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.002 0.000 0.010) 0.010 3.601 ( 0.017 0.000 0.002) 0.017 3.605 ( 0.025 0.000 0.001) 0.025 3.637 ( -0.009 0.000 -0.004) 0.010 3.645 ( -0.014 0.000 -0.011) 0.017 3.659 ( 0.002 0.000 -0.001) 0.002 3.688 ( 0.002 0.000 0.002) 0.002 3.702 ( -0.000 0.000 0.002) 0.002 3.707 ( -0.000 0.000 0.001) 0.001 3.731 ( -0.002 0.000 0.002) 0.003 3.810 ( 0.000 0.000 0.001) 0.001 3.826 ( 0.000 0.000 -0.000) 0.000 3.828 ( 0.000 0.000 -0.001) 0.001 3.853 ( -0.000 0.000 -0.000) 0.000 3.885 ( -0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.015 0.000 0.001) 0.015 3.980 ( 0.000 0.000 -0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.002 0.000 0.005) 0.006 4.012 ( 0.001 0.000 -0.012) 0.012 4.045 ( -0.001 0.000 0.004) 0.005 4.061 ( 0.000 0.000 -0.001) 0.001 4.072 ( -0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 -0.000) 0.000 4.113 ( 0.001 0.000 -0.001) 0.001 4.118 ( 0.000 0.000 -0.000) 0.000 4.141 ( -0.000 0.000 0.001) 0.001 4.171 ( 0.000 0.000 -0.003) 0.003 4.174 ( -0.002 0.000 0.002) 0.003 4.204 ( 0.000 0.000 -0.000) 0.000 4.206 ( -0.001 0.000 0.001) 0.001 4.217 ( 0.000 0.000 -0.001) 0.001 4.236 ( -0.000 0.000 0.001) 0.001 4.296 ( -0.000 0.000 -0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.359 ( -0.000 0.000 -0.000) 0.000 4.363 ( 0.000 0.000 -0.000) 0.000 4.369 ( 0.000 0.000 0.001) 0.001 4.384 ( 0.000 0.000 -0.000) 0.000 4.385 ( 0.001 0.000 -0.001) 0.002 4.497 ( 0.004 0.000 0.000) 0.004 4.529 ( 0.000 0.000 -0.000) 0.000 4.534 ( 0.000 0.000 -0.000) 0.000 4.567 ( 0.001 0.000 0.000) 0.001 4.593 ( 0.000 0.000 -0.000) 0.000 4.686 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 0.000 15.995 0.000) 15.995 0.463 ( 0.000 23.625 0.000) 23.625 0.687 ( 0.000 33.515 0.000) 33.515 0.958 ( 0.000 -15.344 0.000) 15.344 0.994 ( 0.000 3.870 0.000) 3.870 1.078 ( 0.000 12.450 0.000) 12.450 1.392 ( 0.000 -4.438 0.000) 4.438 1.402 ( 0.000 -17.004 0.000) 17.004 1.476 ( 0.000 -2.450 0.000) 2.450 1.477 ( 0.000 3.728 0.000) 3.728 1.532 ( 0.000 -1.451 0.000) 1.451 1.543 ( 0.000 -9.641 0.000) 9.641 1.580 ( 0.000 1.119 0.000) 1.119 1.639 ( 0.000 -8.763 0.000) 8.763 1.644 ( 0.000 2.164 0.000) 2.164 1.676 ( 0.000 1.146 0.000) 1.146 1.693 ( 0.000 6.708 0.000) 6.708 1.753 ( 0.000 1.126 0.000) 1.126 1.834 ( 0.000 -4.321 0.000) 4.321 1.842 ( 0.000 -4.881 0.000) 4.881 1.887 ( 0.000 -0.744 0.000) 0.744 1.915 ( 0.000 -2.893 0.000) 2.893 1.927 ( 0.000 -0.683 0.000) 0.683 1.928 ( 0.000 1.669 0.000) 1.669 1.948 ( 0.000 -4.138 0.000) 4.138 1.985 ( 0.000 -0.721 0.000) 0.721 1.989 ( 0.000 2.625 0.000) 2.625 2.015 ( 0.000 -17.518 0.000) 17.518 2.016 ( 0.000 12.159 0.000) 12.159 2.117 ( 0.000 -7.985 0.000) 7.985 2.122 ( 0.000 -3.282 0.000) 3.282 2.126 ( 0.000 0.646 0.000) 0.646 2.161 ( 0.000 -2.575 0.000) 2.575 2.167 ( 0.000 -1.144 0.000) 1.144 2.207 ( 0.000 -5.646 0.000) 5.646 2.214 ( 0.000 4.185 0.000) 4.185 2.256 ( 0.000 -2.900 0.000) 2.900 2.260 ( 0.000 -1.917 0.000) 1.917 2.274 ( 0.000 4.905 0.000) 4.905 2.302 ( 0.000 4.634 0.000) 4.634 2.309 ( 0.000 -1.818 0.000) 1.818 2.345 ( 0.000 -0.411 0.000) 0.411 2.348 ( 0.000 3.749 0.000) 3.749 2.395 ( 0.000 4.161 0.000) 4.161 2.396 ( 0.000 -0.274 0.000) 0.274 2.444 ( 0.000 0.013 0.000) 0.013 2.457 ( 0.000 -0.477 0.000) 0.477 2.489 ( 0.000 0.087 0.000) 0.087 2.524 ( 0.000 -2.106 0.000) 2.106 2.574 ( 0.000 -1.513 0.000) 1.513 2.575 ( 0.000 -0.416 0.000) 0.416 2.610 ( 0.000 10.484 0.000) 10.484 2.612 ( 0.000 6.833 0.000) 6.833 2.622 ( 0.000 -2.064 0.000) 2.064 2.640 ( 0.000 0.309 0.000) 0.309 2.666 ( 0.000 1.597 0.000) 1.597 2.688 ( 0.000 -0.146 0.000) 0.146 2.704 ( 0.000 0.452 0.000) 0.452 2.727 ( 0.000 -2.338 0.000) 2.338 2.742 ( 0.000 1.923 0.000) 1.923 2.789 ( 0.000 -1.081 0.000) 1.081 2.796 ( 0.000 4.330 0.000) 4.330 2.818 ( 0.000 1.500 0.000) 1.500 2.825 ( 0.000 3.118 0.000) 3.118 2.861 ( 0.000 1.380 0.000) 1.380 2.866 ( 0.000 0.202 0.000) 0.202 2.884 ( 0.000 1.576 0.000) 1.576 2.886 ( 0.000 3.237 0.000) 3.237 2.911 ( 0.000 0.720 0.000) 0.720 2.928 ( 0.000 -3.200 0.000) 3.200 2.931 ( 0.000 1.123 0.000) 1.123 2.956 ( 0.000 2.737 0.000) 2.737 2.995 ( 0.000 -3.499 0.000) 3.499 2.998 ( 0.000 -2.496 0.000) 2.496 3.008 ( 0.000 0.389 0.000) 0.389 3.019 ( 0.000 -1.883 0.000) 1.883 3.050 ( 0.000 0.469 0.000) 0.469 3.069 ( 0.000 -0.955 0.000) 0.955 3.075 ( 0.000 -1.311 0.000) 1.311 3.090 ( 0.000 0.260 0.000) 0.260 3.113 ( 0.000 -2.657 0.000) 2.657 3.125 ( 0.000 -4.438 0.000) 4.438 3.138 ( 0.000 0.943 0.000) 0.943 3.153 ( 0.000 -0.471 0.000) 0.471 3.156 ( 0.000 0.988 0.000) 0.988 3.192 ( 0.000 -0.935 0.000) 0.935 3.250 ( 0.000 0.703 0.000) 0.703 3.268 ( 0.000 -7.761 0.000) 7.761 3.303 ( 0.000 -0.050 0.000) 0.050 3.315 ( 0.000 -0.914 0.000) 0.914 3.366 ( 0.000 -9.482 0.000) 9.482 3.372 ( 0.000 0.353 0.000) 0.353 3.375 ( 0.000 -2.367 0.000) 2.367 3.421 ( 0.000 -1.749 0.000) 1.749 3.455 ( 0.000 5.774 0.000) 5.774 3.470 ( 0.000 4.793 0.000) 4.793 3.582 ( 0.000 2.924 0.000) 2.924 3.601 ( 0.000 3.587 0.000) 3.587 3.601 ( 0.000 5.686 0.000) 5.686 3.634 ( 0.000 0.480 0.000) 0.480 3.648 ( 0.000 0.698 0.000) 0.698 3.657 ( 0.000 -0.659 0.000) 0.659 3.704 ( 0.000 1.608 0.000) 1.608 3.716 ( 0.000 2.012 0.000) 2.012 3.723 ( 0.000 0.726 0.000) 0.726 3.749 ( 0.000 3.629 0.000) 3.629 3.789 ( 0.000 -0.090 0.000) 0.090 3.797 ( 0.000 -1.013 0.000) 1.013 3.802 ( 0.000 -2.194 0.000) 2.194 3.846 ( 0.000 1.623 0.000) 1.623 3.884 ( 0.000 0.857 0.000) 0.857 3.884 ( 0.000 2.879 0.000) 2.879 3.921 ( 0.000 2.582 0.000) 2.582 3.952 ( 0.000 0.803 0.000) 0.803 3.980 ( 0.000 -0.733 0.000) 0.733 3.981 ( 0.000 -2.218 0.000) 2.218 4.009 ( 0.000 0.528 0.000) 0.528 4.021 ( 0.000 -1.655 0.000) 1.655 4.037 ( 0.000 -0.250 0.000) 0.250 4.052 ( 0.000 0.293 0.000) 0.293 4.077 ( 0.000 -2.059 0.000) 2.059 4.089 ( 0.000 -0.805 0.000) 0.805 4.103 ( 0.000 -2.499 0.000) 2.499 4.120 ( 0.000 -3.285 0.000) 3.285 4.183 ( 0.000 2.343 0.000) 2.343 4.183 ( 0.000 0.229 0.000) 0.229 4.205 ( 0.000 1.957 0.000) 1.957 4.209 ( 0.000 0.568 0.000) 0.568 4.223 ( 0.000 0.074 0.000) 0.074 4.231 ( 0.000 1.009 0.000) 1.009 4.294 ( 0.000 0.181 0.000) 0.181 4.308 ( 0.000 0.426 0.000) 0.426 4.313 ( 0.000 3.112 0.000) 3.112 4.351 ( 0.000 -0.722 0.000) 0.722 4.357 ( 0.000 0.524 0.000) 0.524 4.365 ( 0.000 -0.710 0.000) 0.710 4.372 ( 0.000 0.005 0.000) 0.005 4.399 ( 0.000 1.355 0.000) 1.355 4.421 ( 0.000 -0.906 0.000) 0.906 4.511 ( 0.000 -1.095 0.000) 1.095 4.517 ( 0.000 -3.039 0.000) 3.039 4.528 ( 0.000 -2.284 0.000) 2.284 4.631 ( 0.000 0.860 0.000) 0.860 4.681 ( 0.000 -1.168 0.000) 1.168 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 10.463 8.138 2.401) 13.471 0.503 ( 4.146 21.719 -0.895) 22.129 0.714 ( 0.888 26.662 0.830) 26.690 0.936 ( -4.186 4.098 -0.428) 5.873 0.957 ( -1.119 -13.697 -0.389) 13.748 1.070 ( 0.499 16.747 0.038) 16.755 1.388 ( -0.102 -6.557 -0.105) 6.558 1.417 ( 1.562 -16.747 0.635) 16.831 1.451 ( -2.140 -3.405 -0.753) 4.092 1.496 ( -0.251 -8.442 -0.902) 8.494 1.540 ( -0.311 -4.334 1.718) 4.673 1.547 ( -0.394 2.948 2.642) 3.978 1.553 ( 0.769 1.606 -3.664) 4.074 1.624 ( -1.321 -2.826 0.243) 3.129 1.632 ( -1.623 2.617 1.352) 3.363 1.675 ( 0.807 1.352 -1.576) 2.228 1.723 ( -2.614 1.926 -1.240) 3.476 1.733 ( 2.195 3.839 1.667) 4.726 1.844 ( 1.367 -3.606 -1.237) 4.050 1.867 ( 1.693 -4.547 1.439) 5.061 1.888 ( -1.500 -0.198 -0.840) 1.731 1.900 ( 1.114 -0.315 -0.621) 1.314 1.919 ( -0.095 -2.759 -1.726) 3.256 1.947 ( -1.585 0.798 7.271) 7.485 1.962 ( -0.160 3.340 -1.273) 3.578 1.963 ( -0.981 0.535 0.510) 1.228 1.991 ( 0.273 -0.104 -0.628) 0.692 1.997 ( 0.789 2.316 -1.755) 3.011 2.052 ( 2.568 -11.525 0.528) 11.819 2.098 ( -0.826 -2.976 -1.158) 3.298 2.110 ( -0.610 -1.712 -1.243) 2.202 2.138 ( 1.142 -5.576 -1.111) 5.799 2.153 ( 0.080 -0.085 2.931) 2.934 2.196 ( 1.475 -1.104 -0.723) 1.979 2.199 ( -0.253 -5.014 0.297) 5.029 2.231 ( 0.157 -4.575 1.628) 4.859 2.255 ( 0.303 1.900 2.567) 3.208 2.264 ( -1.287 4.251 -0.855) 4.523 2.273 ( 0.516 -0.143 1.208) 1.321 2.301 ( -0.501 2.868 0.051) 2.911 2.304 ( 0.238 -2.204 -1.971) 2.967 2.328 ( -0.295 0.506 -1.884) 1.973 2.335 ( -0.880 3.019 0.495) 3.183 2.361 ( -2.245 0.494 -0.372) 2.328 2.419 ( 1.053 2.556 -0.206) 2.772 2.434 ( -1.156 -1.384 -2.567) 3.137 2.478 ( 0.823 -5.961 0.144) 6.019 2.501 ( 0.273 -0.477 -2.951) 3.002 2.518 ( 1.730 1.249 -0.174) 2.141 2.572 ( -2.432 1.339 0.841) 2.901 2.574 ( -1.180 1.648 1.210) 2.360 2.579 ( 0.337 0.206 -1.563) 1.612 2.591 ( 0.009 3.268 0.391) 3.291 2.616 ( 0.294 7.599 -0.058) 7.605 2.625 ( -0.541 2.935 -1.059) 3.167 2.674 ( -1.169 -3.107 -1.003) 3.468 2.686 ( -0.876 -0.121 -0.641) 1.093 2.696 ( -0.579 1.948 2.643) 3.334 2.734 ( -0.208 -0.143 2.313) 2.327 2.744 ( -2.157 -0.238 -2.297) 3.160 2.761 ( -2.413 -1.087 0.718) 2.742 2.794 ( 1.022 -0.932 0.689) 1.545 2.826 ( -0.704 2.222 2.410) 3.353 2.836 ( 0.570 1.135 -2.215) 2.554 2.849 ( -0.774 2.945 -0.771) 3.141 2.857 ( 0.575 2.708 0.027) 2.769 2.866 ( 0.175 2.102 -0.013) 2.109 2.888 ( -1.197 1.867 1.367) 2.605 2.921 ( 0.513 1.017 -0.097) 1.143 2.924 ( 1.949 1.436 1.178) 2.692 2.963 ( -0.646 -1.826 -0.647) 2.043 2.966 ( 0.802 0.825 -0.508) 1.258 2.969 ( 1.124 -0.552 1.158) 1.706 3.001 ( 0.807 0.508 -0.453) 1.056 3.025 ( 0.279 -1.627 -1.562) 2.273 3.035 ( 0.556 -0.297 0.006) 0.630 3.058 ( 0.824 0.731 1.420) 1.797 3.075 ( -1.327 0.668 3.344) 3.659 3.082 ( 1.607 -0.639 -2.132) 2.745 3.094 ( 1.487 -0.709 0.635) 1.765 3.118 ( 0.339 -1.731 -1.801) 2.521 3.136 ( -0.112 -0.999 -0.305) 1.051 3.151 ( 0.404 0.239 -0.277) 0.545 3.163 ( 0.338 0.057 2.879) 2.899 3.166 ( 2.440 -3.981 -1.127) 4.804 3.191 ( 0.580 -0.661 -0.749) 1.155 3.256 ( -0.386 0.620 0.499) 0.884 3.268 ( -0.161 -6.753 -0.275) 6.760 3.284 ( -0.660 0.352 -0.427) 0.862 3.310 ( -0.464 -1.770 0.054) 1.831 3.366 ( 0.069 -9.787 -0.264) 9.791 3.376 ( 0.750 -2.297 -0.151) 2.421 3.393 ( 0.766 -1.085 -0.437) 1.398 3.418 ( -0.260 -2.148 1.601) 2.692 3.446 ( -0.706 5.854 1.072) 5.993 3.481 ( 1.000 4.392 -1.410) 4.720 3.568 ( -2.206 5.418 -0.432) 5.866 3.578 ( -0.308 2.813 -0.022) 2.830 3.618 ( 1.147 3.451 -0.083) 3.637 3.634 ( 0.078 0.740 -0.406) 0.847 3.651 ( -0.086 1.031 0.728) 1.265 3.663 ( 0.476 -0.930 0.524) 1.169 3.699 ( -0.210 1.387 -1.668) 2.180 3.720 ( -0.403 0.985 0.890) 1.387 3.724 ( 0.522 1.862 -0.405) 1.976 3.750 ( 0.053 3.349 1.059) 3.513 3.776 ( -1.259 1.603 -1.268) 2.401 3.800 ( 0.323 -0.604 -0.131) 0.698 3.800 ( -0.153 -2.994 0.578) 3.053 3.846 ( 0.024 1.699 0.097) 1.702 3.884 ( -0.205 2.843 1.227) 3.104 3.891 ( 0.722 0.719 -0.603) 1.184 3.924 ( 0.198 2.663 0.030) 2.671 3.952 ( 0.031 0.851 0.010) 0.851 3.977 ( -0.103 -0.940 -0.374) 1.017 3.982 ( -0.014 -2.196 0.366) 2.227 4.012 ( 0.259 0.266 0.002) 0.371 4.023 ( 0.163 -1.510 -0.187) 1.530 4.037 ( 0.056 -0.103 -0.347) 0.367 4.050 ( -0.120 0.423 0.095) 0.450 4.076 ( -0.017 -1.986 -0.014) 1.986 4.086 ( -0.268 -0.822 -0.077) 0.868 4.102 ( -0.239 -2.398 -0.368) 2.437 4.113 ( -0.764 -2.873 0.470) 3.010 4.181 ( -0.503 2.610 -0.350) 2.681 4.183 ( -0.205 0.347 1.219) 1.284 4.186 ( -1.098 2.899 -0.477) 3.137 4.204 ( -0.634 0.844 -1.383) 1.740 4.217 ( -0.038 0.578 -1.408) 1.522 4.223 ( -0.443 0.684 1.354) 1.580 4.302 ( 0.513 0.593 -0.679) 1.037 4.307 ( -0.141 2.245 -0.455) 2.295 4.308 ( -0.001 0.716 1.016) 1.243 4.347 ( -0.084 -0.534 -0.025) 0.542 4.360 ( 0.095 0.220 -0.171) 0.294 4.367 ( 0.148 -1.032 -0.100) 1.047 4.374 ( 0.123 -0.001 0.146) 0.191 4.397 ( 0.077 1.741 0.223) 1.757 4.446 ( 1.427 -2.353 0.665) 2.831 4.512 ( -0.070 -1.508 0.770) 1.694 4.518 ( 0.193 -2.287 -0.797) 2.430 4.528 ( -0.018 -2.619 0.090) 2.621 4.627 ( -0.311 1.329 0.055) 1.366 4.680 ( -0.085 -1.051 0.010) 1.054 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.004 9.914 -0.001) 9.914 0.569 ( 0.001 10.599 0.001) 10.599 0.690 ( 0.002 23.346 -0.000) 23.346 0.879 ( 0.000 7.221 -0.000) 7.221 0.949 ( 0.001 -15.127 0.000) 15.127 1.097 ( 0.001 21.035 -0.000) 21.035 1.389 ( 0.000 -8.595 -0.000) 8.595 1.419 ( 0.003 -3.259 0.000) 3.259 1.457 ( -0.001 -13.745 0.000) 13.745 1.459 ( 0.001 -17.395 0.000) 17.395 1.515 ( 0.001 7.749 -0.000) 7.749 1.544 ( -0.000 -10.834 0.000) 10.834 1.599 ( 0.001 4.938 -0.001) 4.938 1.608 ( -0.000 3.484 0.000) 3.484 1.616 ( 0.000 4.879 0.000) 4.879 1.670 ( 0.000 1.683 0.000) 1.683 1.689 ( 0.000 2.235 -0.000) 2.235 1.761 ( 0.000 2.287 0.000) 2.287 1.865 ( 0.000 -0.453 -0.000) 0.453 1.869 ( 0.000 -5.998 0.000) 5.998 1.890 ( 0.001 -5.122 -0.001) 5.122 1.899 ( 0.000 3.083 0.001) 3.083 1.910 ( 0.000 1.043 -0.000) 1.043 1.935 ( 0.001 -2.994 -0.001) 2.994 1.952 ( 0.000 7.505 0.000) 7.505 1.965 ( 0.000 1.120 0.000) 1.120 2.002 ( 0.000 -3.457 -0.000) 3.457 2.003 ( -0.000 1.395 0.000) 1.395 2.079 ( 0.000 -9.379 -0.000) 9.379 2.094 ( 0.000 3.155 -0.000) 3.155 2.105 ( 0.001 -9.053 0.001) 9.053 2.148 ( 0.001 -5.735 -0.001) 5.735 2.165 ( -0.000 2.897 0.002) 2.897 2.194 ( 0.000 3.631 -0.001) 3.631 2.199 ( -0.000 -6.820 0.000) 6.820 2.235 ( -0.000 -6.881 -0.001) 6.881 2.260 ( -0.009 -0.217 0.022) 0.218 2.264 ( 0.009 5.468 -0.020) 5.468 2.287 ( 0.000 -4.764 -0.004) 4.764 2.297 ( -0.001 2.301 -0.001) 2.301 2.303 ( 0.006 -0.595 0.006) 0.595 2.314 ( 0.000 -0.023 -0.001) 0.023 2.318 ( 0.002 1.887 0.002) 1.887 2.339 ( 0.001 -0.036 -0.001) 0.036 2.414 ( -0.002 -3.766 0.000) 3.766 2.426 ( 0.005 3.851 -0.001) 3.851 2.492 ( -0.001 -5.661 -0.000) 5.661 2.508 ( 0.002 0.191 0.001) 0.191 2.513 ( 0.000 -2.985 0.001) 2.985 2.545 ( -0.000 1.084 0.001) 1.084 2.572 ( 0.002 0.998 0.001) 0.998 2.589 ( 0.001 7.372 0.001) 7.372 2.600 ( -0.000 2.671 -0.003) 2.671 2.621 ( -0.000 9.864 -0.000) 9.864 2.626 ( 0.001 -1.150 -0.001) 1.150 2.659 ( -0.001 -1.463 -0.003) 1.463 2.670 ( 0.001 -0.512 0.001) 0.512 2.683 ( 0.002 -1.826 0.001) 1.826 2.718 ( 0.018 -3.812 0.008) 3.812 2.718 ( -0.016 -1.536 -0.008) 1.537 2.738 ( 0.001 2.566 0.000) 2.566 2.812 ( -0.001 1.917 -0.001) 1.917 2.816 ( 0.001 1.446 0.000) 1.446 2.825 ( 0.001 5.188 0.000) 5.188 2.852 ( 0.007 3.521 -0.007) 3.521 2.852 ( -0.007 -0.369 0.006) 0.369 2.883 ( 0.002 0.283 0.000) 0.283 2.892 ( 0.001 1.210 0.000) 1.210 2.932 ( -0.001 0.953 -0.001) 0.953 2.938 ( 0.008 0.557 0.001) 0.557 2.956 ( -0.004 2.082 0.002) 2.082 2.968 ( 0.000 -0.623 -0.001) 0.623 2.972 ( 0.002 0.267 0.000) 0.267 3.012 ( 0.000 -2.607 0.001) 2.607 3.032 ( 0.004 2.077 -0.000) 2.077 3.042 ( 0.001 -0.323 -0.001) 0.323 3.064 ( 0.000 1.027 0.001) 1.027 3.076 ( 0.000 1.153 0.000) 1.153 3.096 ( 0.001 -1.046 0.001) 1.046 3.114 ( -0.003 -0.733 0.001) 0.733 3.121 ( 0.002 -0.472 0.009) 0.472 3.131 ( 0.007 -1.167 0.002) 1.167 3.152 ( 0.002 -0.500 -0.008) 0.500 3.160 ( 0.002 -1.288 -0.007) 1.288 3.195 ( 0.000 0.657 0.003) 0.657 3.204 ( 0.005 -3.152 0.001) 3.152 3.240 ( 0.001 3.779 0.001) 3.779 3.264 ( 0.000 -7.836 -0.000) 7.836 3.288 ( 0.002 -0.910 0.000) 0.910 3.304 ( 0.001 -2.761 0.002) 2.761 3.366 ( 0.000 -9.540 -0.001) 9.540 3.385 ( -0.003 -2.108 -0.005) 2.108 3.394 ( -0.001 -1.516 0.004) 1.516 3.422 ( 0.014 -3.435 0.001) 3.435 3.441 ( 0.000 5.985 -0.001) 5.985 3.491 ( 0.000 3.360 0.000) 3.360 3.542 ( 0.004 6.619 -0.001) 6.619 3.575 ( 0.000 2.604 -0.000) 2.604 3.630 ( 0.002 -0.037 -0.002) 0.037 3.639 ( 0.009 1.514 -0.005) 1.515 3.649 ( -0.004 2.840 0.008) 2.840 3.669 ( 0.001 -0.996 0.002) 0.996 3.693 ( -0.000 1.030 -0.003) 1.030 3.716 ( 0.000 1.454 -0.000) 1.454 3.730 ( -0.000 2.316 0.001) 2.316 3.752 ( 0.002 2.948 -0.006) 2.948 3.756 ( -0.000 2.771 0.008) 2.771 3.800 ( 0.000 -3.358 -0.000) 3.358 3.804 ( 0.000 -0.085 0.000) 0.085 3.846 ( 0.000 1.803 -0.000) 1.803 3.884 ( 0.000 2.898 -0.001) 2.898 3.898 ( 0.004 0.376 0.000) 0.376 3.926 ( -0.000 2.763 -0.000) 2.763 3.953 ( 0.000 0.841 0.000) 0.841 3.976 ( -0.000 -1.001 -0.001) 1.001 3.982 ( -0.000 -2.351 0.001) 2.351 4.016 ( 0.000 -0.102 -0.000) 0.102 4.024 ( 0.000 -1.311 0.000) 1.311 4.038 ( 0.000 -0.009 0.000) 0.009 4.049 ( 0.000 0.498 0.000) 0.498 4.077 ( 0.001 -2.199 -0.001) 2.199 4.082 ( 0.000 -0.347 -0.001) 0.347 4.091 ( -0.000 -1.086 -0.000) 1.086 4.108 ( 0.000 -2.777 0.001) 2.777 4.167 ( 0.002 2.812 0.002) 2.812 4.183 ( -0.001 2.260 0.003) 2.260 4.183 ( 0.000 0.128 -0.002) 0.128 4.194 ( -0.001 1.513 -0.002) 1.513 4.215 ( 0.001 0.233 -0.001) 0.233 4.222 ( -0.000 1.057 0.001) 1.057 4.302 ( 0.000 3.758 0.000) 3.758 4.305 ( 0.000 0.548 0.000) 0.548 4.314 ( 0.000 -1.165 -0.000) 1.165 4.347 ( 0.000 -0.641 0.000) 0.641 4.360 ( 0.000 0.169 0.000) 0.169 4.368 ( 0.000 -1.364 0.000) 1.364 4.375 ( 0.001 -0.029 -0.001) 0.029 4.399 ( 0.001 1.828 0.000) 1.828 4.459 ( 0.004 -2.789 0.000) 2.789 4.512 ( 0.000 -1.899 0.000) 1.899 4.518 ( 0.000 -1.396 -0.000) 1.396 4.528 ( 0.001 -3.139 0.000) 3.139 4.624 ( 0.000 1.780 -0.000) 1.780 4.679 ( 0.000 -0.913 -0.000) 0.913 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.000 -17.857 0.000) 17.857 0.609 ( 0.000 17.857 0.000) 17.857 0.908 ( 0.000 -20.018 0.000) 20.018 0.908 ( 0.000 20.017 0.000) 20.017 1.244 ( 0.000 -14.135 0.000) 14.135 1.244 ( 0.000 14.135 0.000) 14.135 1.275 ( 0.000 -11.030 0.000) 11.030 1.275 ( 0.000 11.030 0.000) 11.030 1.353 ( 0.000 -9.857 0.000) 9.857 1.353 ( 0.000 9.857 0.000) 9.857 1.465 ( 0.000 -4.388 0.000) 4.388 1.465 ( 0.000 4.388 0.000) 4.388 1.639 ( 0.000 -0.663 0.000) 0.663 1.639 ( 0.000 0.663 0.000) 0.663 1.643 ( 0.000 -6.574 0.000) 6.574 1.643 ( 0.000 6.574 0.000) 6.574 1.738 ( 0.000 -5.496 0.000) 5.496 1.738 ( 0.000 5.496 0.000) 5.496 1.776 ( 0.000 -0.768 0.000) 0.768 1.776 ( 0.000 0.768 0.000) 0.768 1.823 ( 0.000 -0.042 0.000) 0.042 1.823 ( 0.000 0.042 0.000) 0.042 1.914 ( 0.000 -1.605 0.000) 1.605 1.914 ( 0.000 1.605 0.000) 1.605 1.959 ( 0.000 -1.479 0.000) 1.479 1.959 ( 0.000 1.479 0.000) 1.479 2.026 ( 0.000 -5.181 0.000) 5.181 2.026 ( 0.000 5.181 0.000) 5.181 2.056 ( 0.000 -3.208 0.000) 3.208 2.056 ( 0.000 3.208 0.000) 3.208 2.069 ( 0.000 -4.508 0.000) 4.508 2.069 ( 0.000 4.508 0.000) 4.508 2.128 ( 0.000 -0.536 0.000) 0.536 2.128 ( 0.000 0.536 0.000) 0.536 2.221 ( 0.000 -3.393 0.000) 3.393 2.221 ( 0.000 3.393 0.000) 3.393 2.268 ( 0.000 -4.784 0.000) 4.784 2.268 ( 0.000 4.784 0.000) 4.784 2.338 ( 0.000 -0.523 0.000) 0.523 2.338 ( 0.000 0.523 0.000) 0.523 2.358 ( 0.000 -0.238 0.000) 0.238 2.358 ( 0.000 0.238 0.000) 0.238 2.369 ( 0.000 -4.767 0.000) 4.767 2.369 ( 0.000 4.767 0.000) 4.767 2.425 ( 0.000 -0.277 0.000) 0.277 2.425 ( 0.000 0.277 0.000) 0.277 2.473 ( 0.000 -2.037 0.000) 2.037 2.473 ( 0.000 2.037 0.000) 2.037 2.509 ( 0.000 -0.530 0.000) 0.530 2.509 ( 0.000 0.530 0.000) 0.530 2.563 ( 0.000 -2.657 0.000) 2.657 2.563 ( 0.000 2.657 0.000) 2.657 2.658 ( 0.000 -1.360 0.000) 1.360 2.658 ( 0.000 1.360 0.000) 1.360 2.686 ( 0.000 -0.586 0.000) 0.586 2.686 ( 0.000 0.586 0.000) 0.586 2.730 ( 0.000 -2.049 0.000) 2.049 2.730 ( 0.000 2.049 0.000) 2.049 2.761 ( 0.000 -1.626 0.000) 1.626 2.761 ( 0.000 1.626 0.000) 1.626 2.809 ( 0.000 -5.023 0.000) 5.023 2.809 ( 0.000 5.023 0.000) 5.023 2.840 ( 0.000 -0.829 0.000) 0.829 2.840 ( 0.000 0.829 0.000) 0.829 2.868 ( 0.000 -0.411 0.000) 0.411 2.868 ( 0.000 0.411 0.000) 0.411 2.898 ( 0.000 -2.330 0.000) 2.330 2.898 ( 0.000 2.330 0.000) 2.330 2.946 ( 0.000 -2.495 0.000) 2.495 2.946 ( 0.000 2.495 0.000) 2.495 2.962 ( 0.000 -0.008 0.000) 0.008 2.962 ( 0.000 0.008 0.000) 0.008 2.967 ( 0.000 -0.711 0.000) 0.711 2.967 ( 0.000 0.711 0.000) 0.711 3.001 ( 0.000 -2.139 0.000) 2.139 3.001 ( 0.000 2.139 0.000) 2.139 3.046 ( 0.000 -0.341 0.000) 0.341 3.046 ( 0.000 0.341 0.000) 0.341 3.063 ( 0.000 -1.213 0.000) 1.213 3.063 ( 0.000 1.213 0.000) 1.213 3.107 ( 0.000 -0.253 0.000) 0.253 3.107 ( 0.000 0.253 0.000) 0.253 3.134 ( 0.000 -0.611 0.000) 0.611 3.134 ( 0.000 0.611 0.000) 0.611 3.160 ( 0.000 -1.242 0.000) 1.242 3.160 ( 0.000 1.242 0.000) 1.242 3.214 ( 0.000 -2.695 0.000) 2.695 3.214 ( 0.000 2.695 0.000) 2.695 3.305 ( 0.000 -1.180 0.000) 1.180 3.305 ( 0.000 1.181 0.000) 1.181 3.313 ( 0.000 -2.802 0.000) 2.802 3.313 ( 0.000 2.802 0.000) 2.802 3.388 ( 0.000 -0.535 0.000) 0.535 3.388 ( 0.000 0.535 0.000) 0.535 3.572 ( 0.000 -2.867 0.000) 2.867 3.572 ( 0.000 2.867 0.000) 2.867 3.583 ( 0.000 -4.478 0.000) 4.478 3.583 ( 0.000 4.478 0.000) 4.478 3.638 ( 0.000 -0.343 0.000) 0.343 3.638 ( 0.000 0.343 0.000) 0.343 3.664 ( 0.000 -0.213 0.000) 0.213 3.664 ( 0.000 0.213 0.000) 0.213 3.728 ( 0.000 -1.452 0.000) 1.452 3.728 ( 0.000 1.452 0.000) 1.452 3.756 ( 0.000 -0.753 0.000) 0.753 3.756 ( 0.000 0.753 0.000) 0.753 3.775 ( 0.000 -3.332 0.000) 3.332 3.775 ( 0.000 3.332 0.000) 3.332 3.848 ( 0.000 -3.304 0.000) 3.304 3.848 ( 0.000 3.304 0.000) 3.304 3.900 ( 0.000 -2.234 0.000) 2.234 3.900 ( 0.000 2.234 0.000) 2.234 3.959 ( 0.000 -1.111 0.000) 1.111 3.959 ( 0.000 1.111 0.000) 1.111 3.970 ( 0.000 -1.578 0.000) 1.578 3.970 ( 0.000 1.578 0.000) 1.578 3.992 ( 0.000 -0.755 0.000) 0.755 3.992 ( 0.000 0.755 0.000) 0.755 4.057 ( 0.000 -0.980 0.000) 0.980 4.057 ( 0.000 0.980 0.000) 0.980 4.062 ( 0.000 -1.418 0.000) 1.418 4.062 ( 0.000 1.418 0.000) 1.418 4.077 ( 0.000 -1.797 0.000) 1.797 4.077 ( 0.000 1.797 0.000) 1.797 4.189 ( 0.000 -0.510 0.000) 0.510 4.189 ( 0.000 0.510 0.000) 0.510 4.228 ( 0.000 -1.051 0.000) 1.051 4.228 ( 0.000 1.051 0.000) 1.051 4.232 ( 0.000 -0.125 0.000) 0.125 4.232 ( 0.000 0.125 0.000) 0.125 4.306 ( 0.000 -0.836 0.000) 0.836 4.306 ( 0.000 0.836 0.000) 0.836 4.349 ( 0.000 -0.556 0.000) 0.556 4.349 ( 0.000 0.556 0.000) 0.556 4.366 ( 0.000 -0.092 0.000) 0.092 4.366 ( 0.000 0.092 0.000) 0.092 4.392 ( 0.000 -2.688 0.000) 2.688 4.392 ( 0.000 2.688 0.000) 2.688 4.436 ( 0.000 -3.270 0.000) 3.270 4.436 ( 0.000 3.270 0.000) 3.270 4.500 ( 0.000 -0.453 0.000) 0.453 4.500 ( 0.000 0.453 0.000) 0.453 4.654 ( 0.000 -1.432 0.000) 1.432 4.654 ( 0.000 1.432 0.000) 1.432 ======================= Grid point 12 (8/42) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 2.864 -15.045 0.339) 15.319 0.641 ( 2.864 15.045 0.339) 15.319 0.922 ( 1.379 -17.733 -0.032) 17.787 0.922 ( 1.379 17.733 -0.032) 17.787 1.174 ( -5.103 -17.714 -1.604) 18.504 1.174 ( -5.103 17.714 -1.604) 18.504 1.237 ( -3.029 -9.312 0.779) 9.823 1.237 ( -3.030 9.312 0.779) 9.823 1.376 ( 0.151 -4.277 -0.409) 4.299 1.376 ( 0.151 4.277 -0.409) 4.299 1.506 ( 4.107 -14.614 0.761) 15.199 1.506 ( 4.107 14.614 0.761) 15.199 1.659 ( 1.475 -4.770 0.411) 5.010 1.659 ( 1.475 4.770 0.411) 5.010 1.663 ( 1.688 -5.258 0.010) 5.522 1.663 ( 1.688 5.258 0.010) 5.522 1.735 ( -0.710 -4.664 2.281) 5.240 1.735 ( -0.710 4.664 2.281) 5.240 1.792 ( 1.895 -3.492 -1.252) 4.166 1.792 ( 1.895 3.492 -1.252) 4.166 1.836 ( 1.231 -0.552 0.748) 1.542 1.836 ( 1.231 0.552 0.748) 1.542 1.906 ( -1.105 -2.375 0.064) 2.620 1.906 ( -1.105 2.375 0.064) 2.620 1.952 ( -0.328 -2.281 -0.725) 2.416 1.952 ( -0.328 2.281 -0.725) 2.416 2.030 ( 0.347 -5.773 -0.064) 5.784 2.030 ( 0.347 5.773 -0.064) 5.784 2.056 ( 0.208 -1.552 -0.183) 1.577 2.056 ( 0.208 1.552 -0.183) 1.577 2.078 ( 0.537 -2.964 -0.020) 3.012 2.078 ( 0.537 2.964 -0.020) 3.012 2.125 ( -0.317 -1.291 -0.128) 1.335 2.125 ( -0.317 1.291 -0.128) 1.335 2.223 ( -0.268 -2.341 -0.371) 2.385 2.223 ( -0.268 2.341 -0.371) 2.386 2.269 ( 0.028 -6.360 -1.302) 6.492 2.269 ( 0.028 6.360 -1.302) 6.492 2.300 ( -1.995 -5.462 -0.893) 5.883 2.300 ( -1.995 5.462 -0.893) 5.883 2.343 ( -2.552 -1.061 4.082) 4.930 2.343 ( -2.552 1.061 4.082) 4.930 2.361 ( -0.738 -0.362 -3.140) 3.246 2.361 ( -0.738 0.362 -3.140) 3.246 2.392 ( -2.295 -1.537 0.448) 2.798 2.392 ( -2.295 1.537 0.448) 2.798 2.502 ( 1.419 -2.441 0.484) 2.865 2.502 ( 1.419 2.441 0.484) 2.865 2.509 ( 0.986 -1.732 0.217) 2.005 2.509 ( 0.986 1.732 0.217) 2.005 2.577 ( 1.263 -1.146 -0.865) 1.912 2.577 ( 1.263 1.146 -0.865) 1.912 2.608 ( -1.823 -2.491 -1.836) 3.592 2.608 ( -1.823 2.491 -1.836) 3.592 2.701 ( -1.541 -1.818 -1.970) 3.092 2.701 ( -1.541 1.818 -1.970) 3.092 2.726 ( -1.982 -0.414 2.725) 3.395 2.726 ( -1.982 0.414 2.725) 3.395 2.741 ( -0.905 -2.342 1.078) 2.733 2.741 ( -0.905 2.342 1.078) 2.733 2.785 ( 0.406 -2.912 -0.015) 2.940 2.785 ( 0.406 2.912 -0.015) 2.940 2.844 ( 0.417 -0.873 -0.706) 1.197 2.844 ( 0.417 0.873 -0.706) 1.197 2.882 ( 0.951 -0.287 0.690) 1.209 2.882 ( 0.951 0.288 0.690) 1.209 2.926 ( -0.255 -1.883 -0.974) 2.135 2.926 ( -0.254 1.883 -0.974) 2.136 2.928 ( -0.657 -1.568 2.937) 3.393 2.928 ( -0.657 1.568 2.936) 3.393 2.967 ( -0.802 -3.057 -2.138) 3.815 2.967 ( -0.802 3.057 -2.138) 3.815 2.981 ( 1.214 -2.074 -2.143) 3.220 2.981 ( 1.214 2.074 -2.143) 3.220 3.021 ( 3.363 -3.096 1.774) 4.903 3.021 ( 3.363 3.096 1.774) 4.903 3.061 ( 1.620 -1.335 0.806) 2.248 3.061 ( 1.619 1.335 0.806) 2.248 3.075 ( 1.203 -1.158 -0.313) 1.699 3.075 ( 1.203 1.158 -0.313) 1.699 3.106 ( -0.629 -2.427 -0.469) 2.551 3.106 ( -0.629 2.427 -0.469) 2.551 3.130 ( -0.545 -2.031 3.961) 4.485 3.130 ( -0.545 2.031 3.961) 4.485 3.171 ( 1.373 -0.809 -2.974) 3.374 3.171 ( 1.373 0.809 -2.974) 3.374 3.216 ( 0.126 -2.940 -0.047) 2.943 3.216 ( 0.126 2.940 -0.047) 2.943 3.291 ( -1.118 -0.579 -0.141) 1.266 3.291 ( -1.118 0.579 -0.141) 1.266 3.324 ( 0.666 -2.967 0.526) 3.086 3.324 ( 0.666 2.967 0.526) 3.086 3.383 ( -0.491 -0.681 -0.178) 0.858 3.383 ( -0.491 0.681 -0.178) 0.858 3.567 ( -0.327 -3.277 -0.586) 3.345 3.567 ( -0.327 3.277 -0.586) 3.345 3.584 ( -0.043 -3.819 0.387) 3.839 3.584 ( -0.043 3.819 0.387) 3.839 3.642 ( 0.217 -0.424 0.670) 0.822 3.642 ( 0.217 0.424 0.670) 0.822 3.667 ( 0.250 -1.024 -0.293) 1.094 3.667 ( 0.250 1.024 -0.293) 1.094 3.722 ( -0.385 -1.604 -0.695) 1.790 3.722 ( -0.385 1.604 -0.695) 1.790 3.757 ( 0.054 -1.122 0.108) 1.129 3.757 ( 0.054 1.122 0.108) 1.129 3.775 ( 0.032 -2.986 0.269) 2.998 3.775 ( 0.032 2.986 0.269) 2.998 3.847 ( -0.062 -3.261 0.233) 3.270 3.847 ( -0.062 3.261 0.233) 3.270 3.902 ( 0.221 -2.114 -0.002) 2.126 3.902 ( 0.221 2.114 -0.002) 2.126 3.959 ( -0.064 -0.997 -0.057) 1.001 3.959 ( -0.064 0.997 -0.057) 1.001 3.970 ( 0.049 -0.979 -0.316) 1.030 3.970 ( 0.049 0.979 -0.316) 1.030 3.992 ( -0.020 -0.236 0.227) 0.328 3.992 ( -0.020 0.236 0.227) 0.328 4.056 ( -0.248 -0.549 0.875) 1.062 4.056 ( -0.248 0.549 0.875) 1.062 4.060 ( 0.011 -1.422 -0.812) 1.637 4.060 ( 0.011 1.422 -0.812) 1.637 4.075 ( -0.123 -1.557 -0.092) 1.565 4.075 ( -0.123 1.557 -0.092) 1.565 4.188 ( -0.089 -0.501 0.159) 0.533 4.188 ( -0.089 0.501 0.159) 0.533 4.220 ( -0.653 -0.383 -0.175) 0.777 4.220 ( -0.653 0.383 -0.175) 0.777 4.232 ( 0.100 -0.113 -0.240) 0.283 4.232 ( 0.100 0.113 -0.240) 0.283 4.303 ( -0.259 -0.770 -0.054) 0.815 4.303 ( -0.259 0.770 -0.054) 0.815 4.348 ( -0.069 -0.539 0.030) 0.545 4.348 ( -0.069 0.539 0.030) 0.545 4.368 ( 0.145 -0.293 -0.000) 0.327 4.368 ( 0.145 0.293 -0.000) 0.327 4.393 ( 0.103 -3.537 0.041) 3.539 4.393 ( 0.103 3.537 0.041) 3.539 4.440 ( 0.354 -3.171 0.124) 3.193 4.440 ( 0.354 3.171 0.124) 3.193 4.500 ( 0.001 -0.321 -0.002) 0.321 4.500 ( 0.001 0.321 -0.002) 0.321 4.655 ( 0.014 -1.438 0.034) 1.439 4.655 ( 0.014 1.438 0.034) 1.439 ======================= Grid point 14 (9/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.003 -11.842 0.000) 11.842 0.675 ( 0.003 11.842 0.000) 11.842 0.939 ( 0.000 -13.542 0.000) 13.542 0.939 ( 0.000 13.542 0.000) 13.542 1.117 ( 0.001 -18.943 0.000) 18.943 1.117 ( 0.001 18.943 0.000) 18.943 1.205 ( 0.000 -5.392 -0.000) 5.392 1.205 ( 0.000 5.392 -0.000) 5.392 1.372 ( 0.002 -0.389 0.000) 0.389 1.372 ( 0.002 0.389 0.000) 0.389 1.554 ( 0.001 -16.314 -0.000) 16.314 1.554 ( 0.001 16.314 -0.000) 16.314 1.674 ( 0.000 -1.401 -0.000) 1.401 1.674 ( 0.000 1.401 -0.000) 1.401 1.682 ( -0.000 -8.745 -0.000) 8.745 1.682 ( -0.000 8.745 -0.000) 8.745 1.732 ( 0.000 -3.537 0.000) 3.537 1.732 ( 0.000 3.537 0.000) 3.537 1.817 ( 0.000 -7.962 0.000) 7.962 1.817 ( 0.000 7.962 0.000) 7.962 1.854 ( 0.000 -0.629 -0.000) 0.629 1.854 ( 0.000 0.629 -0.000) 0.629 1.887 ( 0.000 -2.212 -0.000) 2.212 1.887 ( 0.000 2.212 -0.000) 2.212 1.949 ( 0.000 -2.518 0.000) 2.518 1.949 ( 0.000 2.518 0.000) 2.518 2.035 ( 0.000 -7.918 -0.000) 7.918 2.035 ( 0.000 7.918 -0.000) 7.918 2.057 ( 0.000 -0.838 0.000) 0.838 2.057 ( 0.000 0.837 0.000) 0.837 2.083 ( 0.000 -2.362 0.000) 2.362 2.083 ( 0.000 2.362 0.000) 2.362 2.115 ( 0.000 -2.256 -0.000) 2.256 2.115 ( 0.000 2.256 -0.000) 2.256 2.215 ( -0.000 -0.691 0.000) 0.691 2.215 ( -0.000 0.691 0.000) 0.691 2.271 ( 0.001 -3.220 0.001) 3.220 2.271 ( 0.001 3.220 0.001) 3.220 2.294 ( 0.004 -2.529 -0.006) 2.529 2.294 ( 0.004 2.529 -0.006) 2.529 2.303 ( -0.004 -1.796 0.004) 1.796 2.303 ( -0.004 1.796 0.004) 1.796 2.351 ( 0.001 -0.404 0.001) 0.404 2.351 ( 0.001 0.404 0.001) 0.404 2.365 ( 0.003 -0.330 0.001) 0.330 2.365 ( 0.003 0.330 0.001) 0.330 2.518 ( 0.001 -2.177 -0.001) 2.177 2.518 ( 0.001 2.177 -0.001) 2.177 2.541 ( 0.001 -3.246 0.002) 3.246 2.541 ( 0.001 3.246 0.003) 3.246 2.553 ( 0.000 -2.845 0.000) 2.845 2.553 ( 0.000 2.845 -0.000) 2.845 2.639 ( -0.007 -1.594 0.001) 1.594 2.639 ( -0.007 1.594 0.001) 1.594 2.655 ( 0.012 -0.049 -0.004) 0.050 2.655 ( 0.012 0.049 -0.004) 0.050 2.685 ( -0.001 -0.739 0.002) 0.739 2.685 ( -0.001 0.739 0.002) 0.739 2.743 ( 0.000 -2.844 -0.000) 2.844 2.743 ( 0.000 2.844 -0.000) 2.844 2.811 ( 0.000 -3.586 0.000) 3.586 2.811 ( 0.001 3.586 0.000) 3.586 2.836 ( 0.001 -0.801 -0.001) 0.801 2.836 ( 0.001 0.801 -0.001) 0.801 2.892 ( 0.000 -0.382 0.002) 0.382 2.892 ( 0.000 0.383 0.002) 0.383 2.922 ( 0.001 -1.372 0.002) 1.372 2.922 ( 0.001 1.372 0.001) 1.372 2.926 ( 0.005 -0.564 -0.002) 0.564 2.926 ( 0.004 0.564 -0.002) 0.564 2.946 ( -0.002 -3.194 -0.002) 3.194 2.946 ( -0.002 3.194 -0.002) 3.194 2.994 ( 0.002 -0.197 0.001) 0.197 2.994 ( 0.002 0.197 0.001) 0.197 3.063 ( -0.003 -1.403 0.004) 1.403 3.063 ( -0.003 1.403 0.004) 1.403 3.077 ( -0.002 -0.454 -0.003) 0.454 3.077 ( -0.002 0.454 -0.003) 0.454 3.084 ( 0.009 -1.884 0.008) 1.884 3.084 ( 0.009 1.884 0.008) 1.884 3.108 ( 0.004 -3.270 -0.003) 3.270 3.108 ( 0.004 3.270 -0.003) 3.270 3.130 ( 0.001 -0.798 -0.003) 0.798 3.130 ( 0.001 0.798 -0.003) 0.798 3.181 ( 0.001 -1.440 0.000) 1.440 3.181 ( 0.001 1.440 0.000) 1.440 3.217 ( 0.001 -3.198 -0.002) 3.198 3.217 ( 0.001 3.198 -0.002) 3.198 3.276 ( 0.001 -0.672 0.004) 0.672 3.276 ( 0.001 0.672 0.004) 0.672 3.332 ( 0.000 -3.048 -0.002) 3.048 3.332 ( 0.000 3.048 -0.002) 3.048 3.376 ( 0.006 -1.066 0.001) 1.066 3.376 ( 0.006 1.066 0.001) 1.066 3.562 ( 0.000 -3.387 -0.000) 3.387 3.562 ( 0.000 3.387 -0.000) 3.387 3.584 ( 0.000 -3.363 -0.001) 3.363 3.584 ( 0.000 3.363 -0.001) 3.363 3.645 ( 0.000 -0.459 -0.004) 0.459 3.645 ( 0.000 0.459 -0.004) 0.459 3.669 ( 0.003 -2.112 0.004) 2.112 3.669 ( 0.003 2.112 0.004) 2.112 3.717 ( 0.001 -2.149 0.002) 2.149 3.717 ( 0.001 2.149 0.002) 2.149 3.757 ( 0.000 -1.296 -0.001) 1.296 3.757 ( 0.000 1.296 -0.001) 1.296 3.776 ( 0.001 -2.207 -0.000) 2.207 3.776 ( 0.001 2.207 -0.000) 2.207 3.847 ( 0.001 -3.142 -0.001) 3.142 3.847 ( 0.001 3.142 -0.001) 3.142 3.905 ( 0.000 -2.017 0.001) 2.017 3.905 ( 0.000 2.017 0.001) 2.017 3.958 ( 0.000 -0.765 -0.001) 0.765 3.958 ( 0.000 0.765 -0.001) 0.765 3.970 ( 0.000 -0.462 -0.000) 0.462 3.970 ( 0.000 0.462 -0.000) 0.462 3.992 ( -0.000 -0.440 0.001) 0.440 3.992 ( -0.000 0.440 0.001) 0.440 4.054 ( 0.001 -0.586 -0.003) 0.586 4.054 ( 0.001 0.586 -0.003) 0.586 4.059 ( -0.000 -1.522 0.003) 1.522 4.059 ( -0.000 1.522 0.003) 1.522 4.074 ( 0.000 -1.279 0.000) 1.279 4.074 ( 0.000 1.279 0.000) 1.279 4.188 ( 0.000 -0.489 -0.000) 0.489 4.188 ( 0.000 0.489 -0.000) 0.489 4.213 ( -0.000 -0.131 0.000) 0.131 4.213 ( -0.000 0.131 0.000) 0.131 4.233 ( 0.000 -0.197 0.000) 0.197 4.233 ( 0.000 0.197 0.000) 0.197 4.300 ( 0.000 -0.470 -0.000) 0.470 4.300 ( 0.000 0.470 -0.000) 0.470 4.347 ( 0.000 -0.447 0.000) 0.447 4.347 ( 0.000 0.447 0.000) 0.447 4.370 ( 0.001 -0.086 0.000) 0.086 4.370 ( 0.001 0.086 0.000) 0.086 4.394 ( 0.000 -4.142 -0.000) 4.142 4.394 ( 0.000 4.142 -0.000) 4.142 4.444 ( 0.002 -3.129 0.000) 3.129 4.444 ( 0.002 3.129 0.000) 3.129 4.500 ( 0.000 -0.054 -0.000) 0.054 4.500 ( 0.000 0.054 -0.000) 0.054 4.655 ( 0.000 -1.450 -0.000) 1.450 4.655 ( 0.000 1.450 -0.000) 1.450 ======================= Grid point 25 (10/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 2.864 0.000 14.703) 14.979 0.438 ( -2.701 0.000 23.846) 23.999 0.571 ( -3.944 0.000 30.615) 30.868 0.982 ( -1.823 0.000 5.858) 6.135 1.018 ( -2.854 0.000 9.627) 10.041 1.274 ( -0.563 0.000 2.823) 2.878 1.321 ( -0.851 0.000 -1.166) 1.443 1.381 ( 1.223 0.000 -3.230) 3.454 1.463 ( 3.782 0.000 -9.270) 10.012 1.496 ( 1.510 0.000 -6.386) 6.562 1.510 ( -1.400 0.000 0.385) 1.452 1.527 ( 0.998 0.000 -3.175) 3.328 1.583 ( 2.612 0.000 -7.402) 7.850 1.629 ( -0.977 0.000 -7.486) 7.550 1.648 ( 1.818 0.000 -10.202) 10.363 1.650 ( -0.079 0.000 2.595) 2.596 1.719 ( -2.959 0.000 0.982) 3.118 1.732 ( 2.245 0.000 -13.375) 13.562 1.798 ( -0.410 0.000 4.402) 4.421 1.828 ( -0.107 0.000 7.357) 7.358 1.864 ( 0.493 0.000 -5.060) 5.084 1.877 ( -1.420 0.000 7.157) 7.296 1.908 ( 0.378 0.000 -2.488) 2.517 1.931 ( 1.490 0.000 -2.820) 3.189 1.970 ( 1.573 0.000 -1.253) 2.011 2.015 ( 0.622 0.000 -4.566) 4.608 2.032 ( -0.203 0.000 -1.842) 1.853 2.042 ( -0.533 0.000 -2.671) 2.724 2.090 ( 1.551 0.000 0.732) 1.715 2.097 ( -0.712 0.000 -1.033) 1.255 2.171 ( 0.987 0.000 1.373) 1.691 2.172 ( 0.878 0.000 -3.068) 3.191 2.177 ( -4.251 0.000 -0.767) 4.319 2.180 ( 1.683 0.000 2.196) 2.767 2.238 ( 1.656 0.000 1.714) 2.383 2.246 ( 0.784 0.000 -1.279) 1.500 2.269 ( 0.896 0.000 -0.529) 1.041 2.272 ( -0.030 0.000 0.011) 0.032 2.285 ( 1.465 0.000 -3.202) 3.521 2.288 ( 2.051 0.000 -0.431) 2.095 2.329 ( -1.876 0.000 0.460) 1.932 2.342 ( -1.470 0.000 -3.114) 3.444 2.370 ( 1.484 0.000 0.649) 1.620 2.415 ( -1.133 0.000 0.665) 1.314 2.446 ( 1.721 0.000 -1.348) 2.186 2.451 ( -2.485 0.000 2.056) 3.225 2.473 ( 0.129 0.000 5.341) 5.343 2.505 ( -3.029 0.000 1.549) 3.402 2.518 ( -3.496 0.000 5.299) 6.348 2.521 ( 0.496 0.000 1.039) 1.151 2.563 ( -3.282 0.000 -0.309) 3.296 2.584 ( -3.278 0.000 0.783) 3.370 2.602 ( 3.915 0.000 1.442) 4.172 2.638 ( -2.186 0.000 4.097) 4.644 2.646 ( -2.175 0.000 0.149) 2.180 2.692 ( -4.465 0.000 3.243) 5.518 2.693 ( -0.272 0.000 1.783) 1.803 2.710 ( 0.910 0.000 -0.950) 1.316 2.729 ( 2.346 0.000 -0.018) 2.346 2.733 ( 2.104 0.000 2.491) 3.261 2.773 ( 0.071 0.000 -2.461) 2.462 2.792 ( -1.103 0.000 2.294) 2.546 2.812 ( 0.452 0.000 0.934) 1.037 2.841 ( 0.287 0.000 0.547) 0.618 2.852 ( 1.836 0.000 0.645) 1.946 2.863 ( 2.105 0.000 -3.429) 4.023 2.887 ( 0.654 0.000 3.476) 3.537 2.896 ( -0.891 0.000 1.590) 1.822 2.924 ( -0.034 0.000 2.407) 2.407 2.935 ( -0.874 0.000 0.998) 1.327 2.944 ( 2.063 0.000 -3.929) 4.438 2.965 ( -0.813 0.000 2.057) 2.212 2.971 ( -0.257 0.000 -0.330) 0.418 2.972 ( 0.162 0.000 4.773) 4.776 2.984 ( 1.601 0.000 -2.044) 2.596 3.023 ( 0.441 0.000 0.776) 0.892 3.048 ( -1.645 0.000 3.577) 3.937 3.088 ( -0.632 0.000 -3.408) 3.466 3.104 ( 0.316 0.000 0.191) 0.369 3.139 ( -0.530 0.000 2.295) 2.355 3.140 ( -0.831 0.000 -0.037) 0.832 3.145 ( 1.546 0.000 -2.111) 2.617 3.208 ( -0.739 0.000 5.160) 5.213 3.218 ( -1.477 0.000 4.161) 4.415 3.231 ( -0.247 0.000 0.001) 0.247 3.252 ( 0.037 0.000 1.982) 1.983 3.261 ( 3.137 0.000 -9.307) 9.821 3.288 ( 0.908 0.000 0.154) 0.922 3.342 ( -0.316 0.000 1.756) 1.785 3.354 ( -0.184 0.000 2.255) 2.262 3.391 ( -2.081 0.000 -3.463) 4.040 3.416 ( -0.876 0.000 2.340) 2.499 3.426 ( 0.231 0.000 0.960) 0.988 3.437 ( -2.099 0.000 2.352) 3.152 3.470 ( 0.781 0.000 3.782) 3.862 3.478 ( -0.102 0.000 -1.652) 1.655 3.520 ( -0.512 0.000 3.355) 3.393 3.539 ( 0.928 0.000 0.870) 1.272 3.553 ( -0.221 0.000 1.105) 1.127 3.604 ( -0.605 0.000 2.348) 2.424 3.620 ( 0.617 0.000 -4.775) 4.815 3.634 ( 0.723 0.000 1.841) 1.978 3.635 ( 0.398 0.000 -3.951) 3.971 3.680 ( -0.071 0.000 0.669) 0.673 3.718 ( -1.499 0.000 1.784) 2.330 3.722 ( -0.116 0.000 1.652) 1.656 3.746 ( 0.270 0.000 0.897) 0.937 3.769 ( 0.894 0.000 -1.459) 1.711 3.799 ( 0.345 0.000 -1.386) 1.428 3.830 ( 0.778 0.000 -4.412) 4.480 3.831 ( -0.443 0.000 2.195) 2.239 3.841 ( 0.016 0.000 1.169) 1.169 3.850 ( 0.630 0.000 -3.871) 3.922 3.901 ( 0.487 0.000 -3.418) 3.453 3.941 ( 0.885 0.000 -2.575) 2.723 3.969 ( -0.483 0.000 -3.385) 3.419 4.007 ( -0.143 0.000 2.127) 2.132 4.025 ( 0.245 0.000 -0.907) 0.939 4.052 ( -0.302 0.000 1.296) 1.331 4.054 ( 0.059 0.000 -2.039) 2.040 4.058 ( -0.059 0.000 0.272) 0.278 4.107 ( 0.091 0.000 -0.047) 0.102 4.130 ( -0.122 0.000 0.411) 0.429 4.169 ( -0.230 0.000 -0.363) 0.430 4.169 ( -0.279 0.000 -1.071) 1.106 4.185 ( 0.765 0.000 -1.618) 1.790 4.193 ( -0.028 0.000 -0.414) 0.415 4.219 ( -0.073 0.000 0.684) 0.688 4.233 ( -0.049 0.000 -0.227) 0.232 4.237 ( 0.468 0.000 -2.028) 2.081 4.257 ( 0.032 0.000 0.028) 0.042 4.320 ( -0.027 0.000 -0.323) 0.324 4.320 ( 0.060 0.000 -1.887) 1.887 4.331 ( 0.105 0.000 -0.266) 0.286 4.376 ( -0.177 0.000 0.057) 0.186 4.380 ( -0.157 0.000 2.293) 2.299 4.400 ( -0.327 0.000 2.214) 2.238 4.431 ( -2.329 0.000 1.804) 2.946 4.494 ( 0.779 0.000 -3.167) 3.262 4.501 ( 0.346 0.000 -4.815) 4.827 4.518 ( 0.174 0.000 -2.224) 2.231 4.572 ( 2.108 0.000 -0.327) 2.134 4.572 ( 0.253 0.000 -1.577) 1.597 4.644 ( 0.676 0.000 -4.911) 4.958 ======================= Grid point 26 (11/42) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 6.904 0.000 8.031) 10.591 0.511 ( 2.377 0.000 20.966) 21.101 0.626 ( -2.325 0.000 20.082) 20.216 0.919 ( -6.228 0.000 6.202) 8.789 1.005 ( -0.017 0.000 15.115) 15.115 1.260 ( -1.668 0.000 3.107) 3.526 1.293 ( -1.406 0.000 -0.126) 1.412 1.411 ( 2.100 0.000 -4.851) 5.286 1.483 ( 0.895 0.000 -10.355) 10.394 1.485 ( -0.010 0.000 -5.671) 5.671 1.519 ( 1.745 0.000 -3.919) 4.290 1.561 ( 2.759 0.000 -3.092) 4.144 1.596 ( 1.654 0.000 -11.422) 11.541 1.614 ( 1.734 0.000 -2.770) 3.268 1.640 ( 0.747 0.000 -8.382) 8.416 1.651 ( -1.436 0.000 4.126) 4.368 1.670 ( -1.462 0.000 1.981) 2.462 1.730 ( 0.734 0.000 -8.427) 8.459 1.775 ( -7.042 0.000 8.020) 10.673 1.805 ( 0.679 0.000 -0.379) 0.778 1.868 ( -0.998 0.000 6.020) 6.102 1.895 ( 3.250 0.000 -2.899) 4.355 1.909 ( 0.672 0.000 -2.112) 2.216 1.939 ( 0.109 0.000 -1.209) 1.214 1.992 ( 1.171 0.000 -1.047) 1.571 2.007 ( 0.092 0.000 -5.859) 5.860 2.030 ( 0.203 0.000 -2.196) 2.205 2.049 ( 2.831 0.000 -3.064) 4.171 2.086 ( -3.717 0.000 -1.250) 3.921 2.098 ( 1.252 0.000 -1.104) 1.669 2.135 ( 1.080 0.000 1.153) 1.580 2.151 ( -2.426 0.000 -4.518) 5.128 2.182 ( 0.555 0.000 1.648) 1.739 2.201 ( -0.338 0.000 1.883) 1.913 2.220 ( -3.733 0.000 2.333) 4.402 2.254 ( -1.316 0.000 5.029) 5.198 2.279 ( 1.233 0.000 -1.407) 1.871 2.282 ( 0.655 0.000 3.056) 3.125 2.312 ( 2.402 0.000 -3.804) 4.499 2.312 ( 0.395 0.000 -3.931) 3.950 2.321 ( 1.188 0.000 -2.075) 2.391 2.347 ( 1.370 0.000 -0.278) 1.398 2.378 ( -0.772 0.000 1.206) 1.432 2.381 ( -1.502 0.000 -2.571) 2.977 2.417 ( -2.688 0.000 2.356) 3.574 2.457 ( -0.883 0.000 1.194) 1.485 2.462 ( -1.196 0.000 -1.743) 2.114 2.481 ( -1.100 0.000 2.350) 2.595 2.490 ( 0.348 0.000 4.482) 4.495 2.515 ( -0.625 0.000 0.916) 1.109 2.535 ( 1.298 0.000 0.125) 1.304 2.578 ( 4.043 0.000 1.606) 4.350 2.617 ( -4.425 0.000 4.019) 5.978 2.629 ( 0.005 0.000 2.559) 2.559 2.646 ( 1.140 0.000 0.831) 1.410 2.676 ( 1.917 0.000 3.343) 3.853 2.690 ( -0.416 0.000 3.531) 3.555 2.717 ( -0.532 0.000 -0.228) 0.579 2.760 ( -0.887 0.000 0.916) 1.275 2.764 ( 1.069 0.000 1.422) 1.779 2.766 ( -0.905 0.000 -1.873) 2.080 2.774 ( -0.105 0.000 2.185) 2.188 2.837 ( 1.862 0.000 -1.829) 2.610 2.854 ( -0.467 0.000 -3.503) 3.534 2.858 ( -1.792 0.000 1.223) 2.169 2.872 ( 0.827 0.000 -0.278) 0.872 2.885 ( -1.365 0.000 3.047) 3.339 2.892 ( -0.801 0.000 -0.154) 0.815 2.911 ( 0.039 0.000 1.646) 1.646 2.930 ( 1.335 0.000 0.384) 1.389 2.950 ( -0.862 0.000 1.456) 1.692 2.961 ( -1.723 0.000 3.535) 3.932 2.986 ( -1.039 0.000 6.093) 6.181 2.993 ( 2.446 0.000 0.859) 2.593 3.007 ( 1.988 0.000 -3.011) 3.608 3.047 ( 0.681 0.000 1.831) 1.953 3.052 ( -1.558 0.000 -2.372) 2.838 3.054 ( 1.551 0.000 1.461) 2.131 3.111 ( 0.880 0.000 -3.253) 3.369 3.112 ( -2.686 0.000 3.939) 4.768 3.135 ( -0.077 0.000 -0.226) 0.238 3.151 ( -1.553 0.000 1.072) 1.887 3.170 ( -1.288 0.000 0.512) 1.386 3.217 ( -2.171 0.000 5.027) 5.476 3.234 ( 0.427 0.000 -0.395) 0.582 3.254 ( 0.880 0.000 4.161) 4.253 3.288 ( 1.247 0.000 -10.093) 10.170 3.320 ( 1.286 0.000 0.010) 1.286 3.344 ( -0.797 0.000 2.992) 3.097 3.354 ( 1.117 0.000 -3.964) 4.118 3.355 ( -0.542 0.000 1.699) 1.783 3.405 ( -0.450 0.000 2.076) 2.124 3.423 ( -0.305 0.000 3.016) 3.032 3.429 ( -0.381 0.000 1.430) 1.480 3.465 ( -0.367 0.000 -1.475) 1.520 3.488 ( 0.094 0.000 2.043) 2.045 3.521 ( -0.455 0.000 3.411) 3.441 3.550 ( -0.218 0.000 0.177) 0.281 3.580 ( 2.383 0.000 0.453) 2.426 3.606 ( 0.021 0.000 1.992) 1.992 3.616 ( 0.376 0.000 -3.680) 3.700 3.630 ( 0.237 0.000 -3.321) 3.329 3.654 ( 0.457 0.000 1.909) 1.962 3.681 ( -0.006 0.000 0.292) 0.293 3.694 ( -0.884 0.000 1.404) 1.659 3.723 ( -0.323 0.000 1.595) 1.627 3.753 ( 0.045 0.000 0.699) 0.701 3.774 ( 0.017 0.000 -1.426) 1.426 3.805 ( 0.507 0.000 -0.905) 1.037 3.824 ( -0.996 0.000 2.510) 2.700 3.834 ( 1.026 0.000 -4.631) 4.743 3.849 ( 0.622 0.000 -3.702) 3.754 3.849 ( 0.429 0.000 0.210) 0.478 3.898 ( 0.204 0.000 -3.118) 3.125 3.937 ( -0.410 0.000 -2.782) 2.812 3.963 ( 1.032 0.000 -3.431) 3.583 4.005 ( -0.684 0.000 1.908) 2.027 4.028 ( 0.082 0.000 -0.046) 0.094 4.051 ( -0.234 0.000 1.477) 1.495 4.052 ( 0.589 0.000 -2.726) 2.789 4.058 ( 0.026 0.000 -0.056) 0.062 4.115 ( 0.447 0.000 0.778) 0.898 4.130 ( 0.028 0.000 0.142) 0.144 4.157 ( -0.308 0.000 -0.676) 0.743 4.166 ( -0.046 0.000 0.016) 0.049 4.182 ( -0.831 0.000 -0.598) 1.024 4.192 ( 0.479 0.000 -1.664) 1.731 4.218 ( -0.329 0.000 1.360) 1.400 4.229 ( -0.208 0.000 -0.498) 0.539 4.246 ( 1.023 0.000 -3.206) 3.365 4.254 ( -0.240 0.000 0.013) 0.240 4.301 ( -1.764 0.000 1.160) 2.111 4.318 ( -0.312 0.000 1.184) 1.225 4.335 ( 0.501 0.000 -1.124) 1.231 4.370 ( -0.458 0.000 0.752) 0.880 4.380 ( -0.932 0.000 1.701) 1.939 4.388 ( 0.149 0.000 1.872) 1.878 4.438 ( 0.957 0.000 2.109) 2.316 4.495 ( 0.391 0.000 -4.281) 4.299 4.497 ( 0.538 0.000 -3.444) 3.486 4.519 ( 0.546 0.000 -1.489) 1.586 4.569 ( 0.042 0.000 -2.113) 2.113 4.576 ( -1.205 0.000 0.203) 1.222 4.640 ( 0.530 0.000 -4.823) 4.852 ======================= Grid point 27 (12/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -2.125 0.000 -4.632) 5.096 0.566 ( -4.594 0.000 17.881) 18.462 0.577 ( -3.738 0.000 22.909) 23.212 0.867 ( 0.187 0.000 7.806) 7.808 1.057 ( -3.559 0.000 17.741) 18.094 1.249 ( -0.369 0.000 3.182) 3.203 1.287 ( 0.722 0.000 0.933) 1.180 1.409 ( 1.024 0.000 -5.753) 5.843 1.447 ( -0.572 0.000 -9.724) 9.741 1.475 ( 1.167 0.000 -6.640) 6.742 1.535 ( 1.471 0.000 -3.616) 3.904 1.574 ( 1.059 0.000 -9.302) 9.362 1.624 ( -0.123 0.000 -2.221) 2.225 1.625 ( 2.770 0.000 -9.639) 10.029 1.639 ( 2.530 0.000 -9.325) 9.662 1.649 ( -0.408 0.000 2.214) 2.251 1.687 ( 2.508 0.000 6.027) 6.528 1.702 ( -3.076 0.000 9.790) 10.262 1.718 ( 0.385 0.000 -4.198) 4.216 1.814 ( 0.290 0.000 -1.420) 1.449 1.862 ( -1.720 0.000 5.656) 5.912 1.911 ( 1.001 0.000 -4.661) 4.767 1.914 ( -0.201 0.000 -2.761) 2.768 1.969 ( 2.004 0.000 1.270) 2.372 1.970 ( -1.861 0.000 -3.367) 3.847 2.005 ( 1.056 0.000 -3.676) 3.825 2.036 ( -4.378 0.000 -3.808) 5.802 2.036 ( 0.878 0.000 -1.548) 1.780 2.069 ( 1.856 0.000 -1.304) 2.268 2.097 ( 1.519 0.000 -1.262) 1.975 2.130 ( -1.306 0.000 1.084) 1.697 2.154 ( 2.690 0.000 2.034) 3.373 2.174 ( -2.315 0.000 -1.456) 2.735 2.189 ( -0.886 0.000 2.166) 2.340 2.207 ( 0.625 0.000 3.307) 3.365 2.246 ( -0.357 0.000 3.374) 3.393 2.263 ( -1.785 0.000 -2.164) 2.805 2.286 ( -1.025 0.000 -6.487) 6.568 2.299 ( -1.307 0.000 -2.043) 2.425 2.309 ( -0.356 0.000 -3.652) 3.670 2.333 ( -0.153 0.000 2.524) 2.528 2.352 ( -0.129 0.000 -0.380) 0.401 2.364 ( 3.002 0.000 -1.122) 3.205 2.393 ( 0.746 0.000 0.776) 1.077 2.420 ( 1.711 0.000 4.015) 4.365 2.428 ( -0.688 0.000 -3.310) 3.381 2.476 ( -0.997 0.000 0.723) 1.231 2.493 ( 3.671 0.000 4.687) 5.953 2.511 ( 0.221 0.000 2.599) 2.608 2.544 ( -0.528 0.000 2.790) 2.840 2.568 ( 0.454 0.000 2.609) 2.649 2.586 ( 3.591 0.000 1.488) 3.887 2.645 ( 0.429 0.000 1.644) 1.699 2.647 ( 0.777 0.000 3.584) 3.667 2.665 ( -3.170 0.000 -0.396) 3.194 2.682 ( 2.592 0.000 -1.534) 3.012 2.697 ( -1.749 0.000 2.827) 3.325 2.718 ( 0.606 0.000 4.064) 4.109 2.722 ( -1.095 0.000 1.020) 1.497 2.750 ( 0.647 0.000 2.367) 2.454 2.773 ( -0.717 0.000 1.910) 2.040 2.781 ( 0.756 0.000 0.357) 0.836 2.808 ( -2.770 0.000 1.928) 3.375 2.822 ( -0.524 0.000 -5.025) 5.052 2.864 ( -2.343 0.000 0.300) 2.362 2.865 ( 0.229 0.000 1.680) 1.695 2.882 ( -0.231 0.000 -0.415) 0.475 2.893 ( 0.041 0.000 2.199) 2.199 2.914 ( -3.159 0.000 1.306) 3.418 2.941 ( 2.614 0.000 1.270) 2.907 2.943 ( -0.502 0.000 -0.186) 0.535 2.949 ( -0.307 0.000 3.647) 3.660 2.978 ( -1.438 0.000 3.345) 3.641 2.987 ( -1.688 0.000 -0.429) 1.741 3.030 ( 0.435 0.000 -2.726) 2.760 3.047 ( -0.839 0.000 -0.158) 0.854 3.055 ( 0.834 0.000 -0.876) 1.209 3.078 ( 0.007 0.000 2.965) 2.965 3.093 ( -0.311 0.000 4.071) 4.083 3.114 ( 0.442 0.000 -3.660) 3.686 3.125 ( -0.301 0.000 0.722) 0.782 3.142 ( 0.441 0.000 1.933) 1.983 3.172 ( 1.372 0.000 -1.200) 1.823 3.194 ( -1.514 0.000 3.449) 3.766 3.234 ( 0.095 0.000 -3.845) 3.846 3.264 ( 0.109 0.000 -5.311) 5.312 3.264 ( -1.338 0.000 2.018) 2.421 3.329 ( 0.053 0.000 0.376) 0.379 3.334 ( -0.581 0.000 0.046) 0.583 3.354 ( -0.836 0.000 7.051) 7.101 3.396 ( 3.297 0.000 -4.182) 5.325 3.412 ( 0.187 0.000 2.226) 2.234 3.423 ( -0.640 0.000 1.289) 1.439 3.432 ( 0.189 0.000 2.408) 2.415 3.457 ( 0.033 0.000 -1.658) 1.658 3.487 ( -0.693 0.000 2.190) 2.297 3.522 ( -0.546 0.000 3.342) 3.386 3.547 ( -0.159 0.000 0.498) 0.523 3.606 ( -0.237 0.000 -3.398) 3.406 3.608 ( 0.535 0.000 -1.337) 1.440 3.609 ( -0.197 0.000 1.206) 1.222 3.632 ( 0.890 0.000 -2.306) 2.472 3.646 ( -1.193 0.000 0.820) 1.448 3.681 ( -0.064 0.000 -0.131) 0.146 3.707 ( 0.723 0.000 2.411) 2.517 3.721 ( -0.421 0.000 1.505) 1.562 3.752 ( -0.343 0.000 0.740) 0.815 3.764 ( -0.344 0.000 -1.742) 1.776 3.812 ( 0.358 0.000 -1.095) 1.152 3.816 ( -0.242 0.000 2.097) 2.111 3.835 ( 0.587 0.000 -4.351) 4.391 3.849 ( 0.529 0.000 -3.780) 3.817 3.850 ( -0.464 0.000 0.393) 0.608 3.895 ( 0.623 0.000 -2.914) 2.980 3.928 ( 0.425 0.000 -3.217) 3.245 3.975 ( 1.146 0.000 -2.686) 2.920 3.998 ( -0.542 0.000 1.856) 1.933 4.027 ( -0.021 0.000 -0.264) 0.265 4.052 ( -0.129 0.000 1.441) 1.447 4.057 ( 0.684 0.000 -2.921) 3.000 4.058 ( -0.037 0.000 0.194) 0.198 4.119 ( -0.302 0.000 1.175) 1.213 4.131 ( -0.014 0.000 0.333) 0.333 4.159 ( 0.077 0.000 -0.045) 0.090 4.167 ( 0.247 0.000 -0.376) 0.450 4.173 ( 0.404 0.000 -0.223) 0.462 4.190 ( -0.139 0.000 -1.855) 1.861 4.220 ( 0.183 0.000 1.120) 1.135 4.228 ( 0.204 0.000 -0.394) 0.444 4.249 ( 0.474 0.000 -3.251) 3.286 4.252 ( -0.069 0.000 0.222) 0.232 4.289 ( 0.061 0.000 3.038) 3.039 4.317 ( -0.251 0.000 1.738) 1.756 4.338 ( 0.279 0.000 -1.902) 1.923 4.367 ( -0.092 0.000 0.373) 0.384 4.380 ( 0.259 0.000 1.654) 1.674 4.390 ( -0.505 0.000 1.830) 1.899 4.461 ( 0.951 0.000 2.676) 2.840 4.490 ( 0.408 0.000 -3.399) 3.424 4.494 ( 0.266 0.000 -3.125) 3.136 4.524 ( 0.462 0.000 -1.845) 1.902 4.547 ( -1.874 0.000 -0.115) 1.877 4.566 ( 0.376 0.000 -2.272) 2.303 4.639 ( 0.876 0.000 -4.630) 4.712 ======================= Grid point 28 (13/42) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( -11.565 0.000 4.777) 12.513 0.482 ( -8.694 0.000 20.554) 22.317 0.601 ( -5.728 0.000 25.861) 26.488 0.942 ( 3.564 0.000 7.243) 8.072 1.019 ( -2.559 0.000 12.367) 12.629 1.264 ( 0.635 0.000 3.065) 3.130 1.315 ( 1.554 0.000 0.234) 1.572 1.401 ( -1.130 0.000 -4.649) 4.784 1.431 ( 2.155 0.000 -9.292) 9.539 1.484 ( 1.879 0.000 -6.645) 6.905 1.532 ( -0.682 0.000 -1.316) 1.482 1.548 ( -1.154 0.000 -5.868) 5.980 1.592 ( -1.234 0.000 -5.575) 5.710 1.636 ( 2.535 0.000 -11.066) 11.353 1.649 ( -0.507 0.000 1.806) 1.876 1.652 ( 1.074 0.000 -8.354) 8.423 1.726 ( 2.319 0.000 -8.969) 9.264 1.731 ( 1.174 0.000 6.698) 6.800 1.776 ( 4.008 0.000 7.589) 8.583 1.803 ( -1.147 0.000 1.150) 1.624 1.847 ( -0.428 0.000 5.935) 5.950 1.897 ( -1.261 0.000 -1.935) 2.310 1.917 ( 0.994 0.000 -6.826) 6.898 1.923 ( -2.195 0.000 -2.615) 3.414 1.953 ( 0.678 0.000 -2.318) 2.415 2.012 ( 1.095 0.000 -4.670) 4.797 2.034 ( 1.099 0.000 0.644) 1.274 2.048 ( 0.610 0.000 -0.564) 0.831 2.085 ( -0.222 0.000 -2.183) 2.194 2.112 ( -0.579 0.000 1.308) 1.431 2.135 ( 1.729 0.000 3.457) 3.865 2.142 ( 0.622 0.000 -0.409) 0.745 2.180 ( -0.647 0.000 1.205) 1.367 2.203 ( 1.593 0.000 0.156) 1.601 2.212 ( -0.218 0.000 -0.813) 0.841 2.247 ( 1.830 0.000 -3.467) 3.920 2.252 ( 0.507 0.000 0.328) 0.604 2.268 ( 0.073 0.000 -0.445) 0.451 2.272 ( -0.546 0.000 -6.159) 6.183 2.287 ( -0.736 0.000 -1.955) 2.088 2.342 ( 0.092 0.000 1.873) 1.876 2.350 ( 0.090 0.000 2.240) 2.242 2.397 ( -1.645 0.000 -0.407) 1.695 2.415 ( -0.021 0.000 -0.007) 0.023 2.426 ( 1.094 0.000 -2.482) 2.712 2.447 ( 0.353 0.000 4.286) 4.301 2.470 ( 2.499 0.000 3.002) 3.906 2.512 ( -0.771 0.000 0.662) 1.016 2.516 ( -0.691 0.000 1.882) 2.005 2.555 ( -2.124 0.000 2.119) 3.001 2.585 ( -2.586 0.000 1.619) 3.051 2.602 ( 1.630 0.000 1.118) 1.976 2.640 ( -3.243 0.000 4.755) 5.756 2.644 ( 1.070 0.000 4.853) 4.970 2.660 ( -0.002 0.000 3.316) 3.316 2.687 ( -0.815 0.000 1.732) 1.914 2.696 ( 0.228 0.000 0.737) 0.772 2.706 ( 0.680 0.000 -2.060) 2.169 2.729 ( -1.705 0.000 -0.198) 1.717 2.761 ( -2.061 0.000 1.661) 2.647 2.772 ( 1.898 0.000 -0.277) 1.919 2.791 ( -1.949 0.000 0.960) 2.173 2.810 ( 1.727 0.000 1.225) 2.117 2.816 ( -0.457 0.000 0.225) 0.509 2.840 ( 0.345 0.000 0.795) 0.866 2.855 ( -0.855 0.000 -1.205) 1.477 2.856 ( 1.173 0.000 4.079) 4.244 2.901 ( 0.053 0.000 -0.493) 0.496 2.902 ( 0.705 0.000 1.891) 2.018 2.937 ( 0.408 0.000 -1.878) 1.922 2.939 ( -2.164 0.000 0.585) 2.242 2.959 ( -0.762 0.000 5.972) 6.020 2.967 ( -0.066 0.000 -0.536) 0.540 2.977 ( 0.330 0.000 0.423) 0.536 2.993 ( -1.284 0.000 -4.308) 4.495 3.030 ( -0.877 0.000 0.078) 0.881 3.071 ( -1.688 0.000 3.689) 4.057 3.079 ( 1.523 0.000 -1.075) 1.864 3.110 ( 0.049 0.000 -1.895) 1.896 3.117 ( 1.485 0.000 2.447) 2.862 3.126 ( 0.522 0.000 -0.810) 0.964 3.162 ( -0.685 0.000 0.211) 0.717 3.185 ( 1.832 0.000 1.012) 2.092 3.209 ( 1.151 0.000 4.749) 4.887 3.230 ( 1.183 0.000 -5.388) 5.516 3.236 ( -1.538 0.000 1.781) 2.353 3.256 ( -0.013 0.000 -3.140) 3.140 3.311 ( -1.660 0.000 -0.280) 1.684 3.337 ( 0.331 0.000 1.136) 1.183 3.359 ( -1.034 0.000 5.370) 5.469 3.417 ( -0.487 0.000 0.675) 0.832 3.419 ( -0.274 0.000 2.531) 2.546 3.422 ( 0.692 0.000 -2.784) 2.869 3.442 ( 0.391 0.000 2.180) 2.215 3.463 ( 1.332 0.000 -1.480) 1.991 3.474 ( -1.877 0.000 3.458) 3.935 3.521 ( -0.636 0.000 3.134) 3.198 3.548 ( -0.159 0.000 0.925) 0.938 3.568 ( -2.492 0.000 -0.734) 2.598 3.609 ( -0.303 0.000 1.413) 1.445 3.618 ( 1.041 0.000 -4.065) 4.196 3.629 ( -0.829 0.000 1.167) 1.432 3.637 ( 0.640 0.000 -3.559) 3.616 3.680 ( -0.035 0.000 0.250) 0.252 3.719 ( -0.149 0.000 1.451) 1.458 3.721 ( 0.263 0.000 1.932) 1.950 3.747 ( -0.485 0.000 1.078) 1.182 3.760 ( 0.454 0.000 -1.674) 1.734 3.804 ( -0.369 0.000 -1.295) 1.347 3.827 ( 0.228 0.000 1.667) 1.682 3.831 ( 0.468 0.000 -4.141) 4.167 3.842 ( -0.497 0.000 1.430) 1.514 3.849 ( 0.685 0.000 -3.925) 3.984 3.900 ( 0.767 0.000 -3.332) 3.419 3.931 ( 0.953 0.000 -2.961) 3.111 3.981 ( 0.290 0.000 -2.620) 2.636 4.000 ( 0.119 0.000 1.832) 1.836 4.026 ( 0.012 0.000 -0.775) 0.775 4.053 ( -0.209 0.000 1.167) 1.185 4.058 ( 0.285 0.000 -2.223) 2.241 4.058 ( -0.073 0.000 0.450) 0.456 4.112 ( -0.621 0.000 0.629) 0.884 4.131 ( -0.139 0.000 0.635) 0.650 4.166 ( 0.772 0.000 -0.761) 1.084 4.172 ( 0.312 0.000 -0.645) 0.717 4.181 ( -0.025 0.000 -1.891) 1.891 4.184 ( 0.745 0.000 0.070) 0.749 4.221 ( -0.317 0.000 0.408) 0.516 4.232 ( 0.270 0.000 -0.217) 0.347 4.244 ( -0.210 0.000 -2.251) 2.261 4.254 ( 0.187 0.000 0.302) 0.355 4.312 ( 1.273 0.000 -0.310) 1.310 4.319 ( 0.015 0.000 0.945) 0.945 4.334 ( -0.065 0.000 -1.770) 1.771 4.371 ( 0.471 0.000 0.239) 0.528 4.383 ( -0.824 0.000 2.250) 2.396 4.391 ( 0.206 0.000 1.893) 1.904 4.472 ( -1.357 0.000 0.623) 1.493 4.491 ( 0.479 0.000 -2.980) 3.019 4.512 ( 3.109 0.000 1.782) 3.584 4.515 ( -0.685 0.000 -3.617) 3.681 4.523 ( 0.136 0.000 -2.535) 2.539 4.569 ( 0.563 0.000 -1.633) 1.728 4.643 ( 1.018 0.000 -4.734) 4.842 ======================= Grid point 29 (14/42) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 1.260 13.031 11.583) 17.481 0.417 ( -0.865 15.875 8.326) 17.947 0.974 ( -1.743 8.268 5.788) 10.241 1.003 ( -1.799 -9.185 8.112) 12.386 1.014 ( -3.364 15.692 15.282) 22.161 1.204 ( -0.828 8.604 9.997) 13.216 1.310 ( -0.010 -11.391 -5.292) 12.560 1.396 ( 0.801 -4.044 -4.046) 5.776 1.433 ( 0.134 -3.447 2.462) 4.238 1.450 ( 1.163 -0.061 -4.723) 4.864 1.514 ( 2.416 2.223 -6.597) 7.369 1.551 ( 0.672 5.458 -2.866) 6.201 1.599 ( -0.279 0.466 3.693) 3.733 1.614 ( -0.450 -2.871 2.214) 3.653 1.624 ( 0.486 2.893 -3.262) 4.387 1.662 ( -1.017 0.518 -1.919) 2.233 1.680 ( 0.449 1.840 -11.717) 11.869 1.731 ( -1.054 -2.820 0.538) 3.059 1.820 ( 1.346 -5.237 0.637) 5.445 1.825 ( 3.916 3.028 -9.744) 10.929 1.837 ( -0.353 -2.200 2.376) 3.258 1.880 ( 0.769 -1.939 0.536) 2.153 1.886 ( -0.114 -1.776 0.006) 1.779 1.936 ( 0.346 0.509 -4.814) 4.853 1.977 ( 0.900 -4.499 -1.872) 4.956 1.996 ( 0.905 -4.202 -2.596) 5.021 2.031 ( -0.579 -2.517 4.027) 4.784 2.050 ( -0.353 -1.902 0.627) 2.034 2.060 ( 0.204 -1.809 -0.248) 1.838 2.080 ( -1.850 -1.376 3.202) 3.946 2.117 ( -2.441 8.127 5.428) 10.073 2.121 ( 0.701 -3.641 -1.856) 4.147 2.156 ( -0.540 -1.940 -0.564) 2.091 2.185 ( 1.004 -0.219 -1.436) 1.766 2.190 ( 0.207 0.787 0.086) 0.818 2.217 ( -0.073 -7.411 -2.138) 7.714 2.224 ( -0.276 -0.787 2.537) 2.671 2.254 ( 1.777 0.174 1.273) 2.193 2.301 ( -1.183 -1.835 1.024) 2.412 2.310 ( 1.025 -1.630 4.717) 5.095 2.334 ( 0.737 3.915 -1.314) 4.195 2.361 ( -2.768 1.177 2.746) 4.072 2.380 ( -0.979 -2.666 2.423) 3.733 2.396 ( -0.231 1.451 -1.622) 2.189 2.418 ( -2.331 -4.132 1.531) 4.985 2.432 ( -0.404 2.586 -3.000) 3.981 2.482 ( 0.380 0.739 3.020) 3.132 2.498 ( -1.968 -0.770 0.173) 2.120 2.536 ( 0.387 -2.049 0.001) 2.085 2.553 ( -0.393 2.943 -0.670) 3.044 2.578 ( 2.282 -0.236 -2.729) 3.565 2.588 ( -1.842 4.183 1.139) 4.710 2.597 ( 1.565 1.932 -1.532) 2.921 2.627 ( -2.979 -3.115 1.192) 4.472 2.645 ( 2.371 1.310 -0.645) 2.785 2.673 ( -2.583 -0.942 2.160) 3.496 2.690 ( -0.614 -2.054 -0.315) 2.166 2.710 ( 1.474 -1.363 -0.302) 2.030 2.740 ( 0.142 0.466 0.213) 0.532 2.757 ( 0.464 -2.340 -0.387) 2.417 2.772 ( 1.672 3.584 0.023) 3.955 2.795 ( 1.158 -0.505 -0.265) 1.290 2.821 ( -0.233 -0.434 1.091) 1.197 2.831 ( 0.226 1.096 -0.704) 1.322 2.837 ( -1.552 1.032 0.537) 1.940 2.855 ( -1.067 0.607 -2.435) 2.727 2.905 ( 0.320 0.427 0.943) 1.083 2.906 ( -0.078 -0.072 1.339) 1.344 2.918 ( -0.474 1.057 0.792) 1.403 2.932 ( -0.538 0.208 2.532) 2.597 2.940 ( -1.898 -1.891 -0.746) 2.781 2.958 ( 1.773 -0.574 -0.611) 1.962 2.988 ( 1.334 1.312 -1.661) 2.502 2.995 ( 1.540 0.099 -2.296) 2.766 3.013 ( -1.148 -1.298 1.132) 2.070 3.021 ( -0.999 3.043 5.605) 6.456 3.052 ( -0.528 0.645 1.328) 1.568 3.070 ( -1.385 -0.759 1.297) 2.043 3.080 ( 3.167 -3.836 -1.069) 5.088 3.094 ( 0.000 -1.417 -0.677) 1.570 3.116 ( 1.469 -1.487 -1.313) 2.469 3.132 ( 0.316 0.502 4.552) 4.591 3.145 ( -0.243 -0.979 -0.827) 1.304 3.197 ( -0.892 -3.340 2.840) 4.474 3.234 ( -0.364 -1.540 4.209) 4.497 3.264 ( -0.797 -1.509 1.023) 1.990 3.274 ( 0.801 -1.368 -0.083) 1.587 3.294 ( 0.817 0.868 -0.655) 1.360 3.307 ( -0.909 -3.664 2.337) 4.440 3.321 ( 0.553 0.120 2.154) 2.227 3.349 ( -1.336 1.971 2.029) 3.128 3.374 ( -0.048 -0.411 -1.709) 1.758 3.392 ( -0.883 -2.710 0.874) 2.982 3.439 ( -0.751 -3.240 4.892) 5.916 3.483 ( -0.246 1.241 3.260) 3.497 3.508 ( -0.837 3.559 3.282) 4.913 3.555 ( -0.097 3.004 -2.495) 3.906 3.583 ( 0.474 2.111 0.056) 2.164 3.601 ( -0.022 2.053 -1.122) 2.340 3.632 ( -0.303 2.221 -0.376) 2.273 3.649 ( 0.294 1.900 2.530) 3.177 3.671 ( 0.010 0.752 -1.062) 1.302 3.682 ( -0.679 3.026 -2.855) 4.215 3.701 ( 0.935 1.227 -1.292) 2.012 3.727 ( 0.522 0.003 -1.125) 1.240 3.744 ( -0.188 2.044 -1.987) 2.857 3.747 ( 0.823 1.555 0.083) 1.762 3.776 ( 0.114 -2.809 -1.354) 3.121 3.790 ( 0.091 -1.776 -1.269) 2.185 3.810 ( 0.387 3.662 -1.843) 4.118 3.853 ( -0.134 1.472 1.854) 2.371 3.876 ( 0.387 3.048 -1.293) 3.333 3.893 ( 0.370 1.756 -2.700) 3.242 3.907 ( 0.465 1.140 -2.419) 2.715 3.968 ( 0.395 0.863 -2.142) 2.343 3.988 ( -0.105 0.175 0.478) 0.519 4.016 ( -0.267 0.004 0.821) 0.863 4.029 ( -0.007 3.095 -1.406) 3.399 4.042 ( -0.138 1.390 0.284) 1.426 4.049 ( -0.251 -0.163 0.759) 0.816 4.084 ( -0.341 -1.424 2.883) 3.233 4.117 ( -0.050 1.711 0.265) 1.732 4.128 ( 0.122 0.017 -0.462) 0.478 4.146 ( 0.009 0.054 -0.954) 0.955 4.177 ( 0.235 -0.948 -1.418) 1.722 4.187 ( 0.081 1.169 -0.491) 1.270 4.197 ( -0.222 -0.223 0.413) 0.519 4.214 ( -0.030 -0.258 0.554) 0.612 4.236 ( 0.107 0.528 0.441) 0.697 4.255 ( -0.017 1.237 -1.305) 1.798 4.272 ( -0.252 0.169 0.282) 0.414 4.312 ( 0.153 -0.259 -2.186) 2.207 4.316 ( 0.349 -1.099 -2.206) 2.489 4.324 ( -0.294 0.256 0.546) 0.671 4.355 ( -0.201 -1.884 0.662) 2.007 4.362 ( -0.758 -2.707 1.068) 3.007 4.369 ( -0.771 -4.248 0.200) 4.322 4.409 ( 0.075 0.445 0.858) 0.970 4.436 ( 1.024 -3.262 -0.165) 3.423 4.476 ( 0.730 -2.349 -3.024) 3.899 4.494 ( 0.759 -1.551 -2.024) 2.661 4.514 ( 0.115 -1.523 -1.363) 2.047 4.592 ( 0.589 0.414 -3.238) 3.317 4.632 ( 0.802 -1.192 -4.762) 4.974 ======================= Grid point 30 (15/42) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 4.326 14.649 6.369) 16.549 0.503 ( 6.048 7.501 9.703) 13.674 0.908 ( -5.823 5.139 1.796) 7.971 0.978 ( -5.723 16.251 15.720) 23.323 0.992 ( -1.731 -9.631 6.712) 11.866 1.235 ( 1.095 12.963 12.775) 18.233 1.305 ( 1.848 -13.956 -6.992) 15.719 1.391 ( -0.548 -4.942 -2.537) 5.582 1.432 ( -0.350 -5.685 2.387) 6.176 1.469 ( 0.319 -1.145 -2.704) 2.954 1.518 ( -0.086 7.715 -2.235) 8.033 1.558 ( 0.253 3.884 -5.710) 6.910 1.599 ( -0.702 -0.918 1.520) 1.909 1.609 ( 0.800 1.533 0.442) 1.784 1.643 ( 1.657 1.042 0.006) 1.958 1.657 ( 2.411 2.448 -6.534) 7.382 1.670 ( 1.523 1.081 -6.570) 6.830 1.708 ( -1.846 -2.896 0.475) 3.467 1.813 ( -2.214 -0.539 -0.590) 2.353 1.841 ( 0.938 -4.211 -0.085) 4.315 1.866 ( 1.183 0.684 -2.578) 2.918 1.894 ( 0.302 -0.610 -1.925) 2.042 1.896 ( 0.732 1.101 -0.678) 1.486 1.938 ( 1.706 -1.325 -5.887) 6.270 1.976 ( -0.224 -4.778 0.568) 4.817 2.006 ( 1.164 -0.968 -4.019) 4.295 2.031 ( -0.893 -5.982 0.220) 6.052 2.037 ( -1.035 0.850 3.249) 3.514 2.063 ( -0.099 1.398 1.126) 1.798 2.067 ( -1.907 -0.578 4.932) 5.319 2.084 ( 0.474 3.332 1.405) 3.647 2.130 ( -0.308 0.260 -1.240) 1.304 2.137 ( 0.207 -5.310 -1.204) 5.449 2.186 ( 0.039 -0.585 -2.469) 2.538 2.210 ( 0.636 -0.755 -0.672) 1.194 2.218 ( 0.306 -5.889 -0.618) 5.930 2.228 ( 0.284 -4.082 2.499) 4.795 2.266 ( -2.508 0.108 -0.118) 2.513 2.294 ( -1.365 2.730 1.635) 3.462 2.298 ( -0.092 -0.600 2.432) 2.506 2.333 ( -0.564 -0.284 4.344) 4.390 2.344 ( -0.572 -3.573 1.087) 3.778 2.385 ( 0.138 -2.261 0.612) 2.346 2.392 ( 1.546 -0.672 0.209) 1.699 2.399 ( 1.143 0.062 -0.148) 1.154 2.429 ( -0.775 0.273 -0.279) 0.868 2.466 ( -0.717 1.510 -2.063) 2.655 2.505 ( -0.360 0.665 3.783) 3.858 2.521 ( -1.200 2.972 -1.599) 3.582 2.536 ( 0.287 0.074 0.220) 0.370 2.568 ( -1.330 -0.387 -0.246) 1.407 2.585 ( -0.109 6.438 -0.673) 6.474 2.605 ( 1.573 -0.428 0.614) 1.742 2.611 ( 0.183 -0.279 0.313) 0.458 2.646 ( -0.345 -1.176 3.055) 3.292 2.679 ( 1.234 -2.590 -0.944) 3.020 2.695 ( -0.058 -1.616 -0.618) 1.731 2.713 ( -1.728 -2.374 1.564) 3.327 2.744 ( -1.578 -2.813 -3.998) 5.137 2.760 ( -3.259 -3.636 1.381) 5.074 2.765 ( 0.596 1.420 1.413) 2.090 2.788 ( -0.366 1.502 0.255) 1.567 2.800 ( 0.675 -3.410 -0.571) 3.523 2.821 ( -0.891 -0.057 -1.634) 1.862 2.840 ( 0.461 3.140 -1.027) 3.335 2.854 ( 0.715 0.830 -0.506) 1.207 2.883 ( -1.106 0.122 1.727) 2.054 2.908 ( -0.448 0.801 -0.829) 1.237 2.916 ( 0.014 0.568 2.009) 2.088 2.932 ( 0.015 0.638 -0.215) 0.673 2.945 ( 0.644 0.789 0.338) 1.073 2.979 ( 1.552 0.875 0.493) 1.848 2.985 ( -0.923 -1.510 0.307) 1.796 3.014 ( 0.025 1.676 2.917) 3.364 3.021 ( 1.848 1.053 1.759) 2.761 3.033 ( 1.455 1.275 -0.800) 2.093 3.052 ( -0.042 0.214 -0.149) 0.264 3.064 ( 0.024 1.162 1.717) 2.074 3.094 ( 0.208 -0.892 -1.355) 1.635 3.114 ( -0.143 1.842 -0.211) 1.860 3.124 ( 0.533 -0.959 -1.666) 1.995 3.138 ( -1.305 0.495 2.418) 2.792 3.182 ( 3.263 -5.040 2.242) 6.409 3.203 ( 0.371 -2.557 3.219) 4.128 3.236 ( -0.639 -1.969 4.688) 5.125 3.265 ( 0.300 -2.532 1.266) 2.847 3.282 ( -0.489 -2.728 1.045) 2.962 3.295 ( -0.553 -0.823 1.043) 1.439 3.305 ( 0.012 -2.809 0.900) 2.949 3.317 ( -1.339 0.764 0.278) 1.566 3.342 ( -0.222 1.432 2.993) 3.326 3.364 ( 0.607 1.486 -5.120) 5.366 3.395 ( 0.552 -2.226 2.666) 3.516 3.433 ( -1.237 -1.756 4.529) 5.012 3.482 ( -0.891 -0.525 2.151) 2.386 3.506 ( -0.118 4.223 2.066) 4.703 3.538 ( -0.935 2.837 -0.391) 3.012 3.587 ( -0.312 1.627 0.593) 1.759 3.607 ( 0.711 1.629 -0.905) 1.995 3.623 ( -0.196 2.895 -0.847) 3.023 3.658 ( -0.481 3.099 -2.647) 4.104 3.664 ( 0.399 1.398 1.912) 2.402 3.676 ( 0.367 -0.924 0.629) 1.177 3.708 ( 0.408 -1.071 -2.635) 2.873 3.729 ( 0.007 3.958 -2.042) 4.453 3.739 ( 0.011 2.090 0.188) 2.099 3.761 ( 0.514 1.640 0.799) 1.896 3.772 ( 0.200 -3.576 -3.408) 4.944 3.791 ( 0.353 -1.603 -0.725) 1.795 3.810 ( 0.262 3.473 -1.790) 3.916 3.854 ( -0.447 1.621 1.420) 2.201 3.882 ( 0.476 2.999 -1.759) 3.509 3.894 ( 0.743 1.513 -2.670) 3.158 3.908 ( 0.386 1.511 -2.368) 2.835 3.973 ( 0.758 0.700 -1.922) 2.182 3.985 ( -0.301 0.254 0.302) 0.496 4.015 ( 0.004 0.352 0.511) 0.620 4.020 ( -0.378 3.655 -1.169) 3.856 4.040 ( -0.059 1.124 0.049) 1.127 4.047 ( -0.186 -0.576 0.860) 1.052 4.087 ( -0.264 -1.824 3.114) 3.619 4.115 ( -0.316 1.401 1.059) 1.785 4.130 ( 0.213 0.346 -1.157) 1.227 4.143 ( 0.023 0.506 -0.993) 1.115 4.176 ( 0.084 -0.610 -1.078) 1.241 4.186 ( -0.176 0.967 -0.153) 0.995 4.196 ( 0.036 -0.258 0.568) 0.625 4.214 ( -0.102 -0.732 0.673) 1.000 4.234 ( -0.420 0.698 -0.172) 0.832 4.249 ( -0.738 0.064 0.680) 1.006 4.262 ( -0.318 0.054 -0.084) 0.333 4.301 ( -0.552 0.800 -0.210) 0.995 4.316 ( 0.264 0.010 -1.968) 1.985 4.320 ( 0.012 -1.325 0.042) 1.326 4.350 ( -0.220 -2.659 0.182) 2.674 4.355 ( -0.065 -2.125 0.357) 2.156 4.368 ( 0.251 -1.556 -0.817) 1.775 4.414 ( 0.142 0.033 0.665) 0.680 4.450 ( 0.730 -3.580 -2.161) 4.245 4.481 ( 0.624 -1.848 -2.574) 3.230 4.503 ( 0.673 -1.861 -1.344) 2.392 4.513 ( 0.145 -2.215 -0.800) 2.360 4.588 ( 0.197 0.731 -3.493) 3.574 4.632 ( 0.726 -1.055 -4.569) 4.745 ======================= Grid point 31 (16/42) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -1.764 9.525 6.348) 11.582 0.559 ( -3.666 10.171 3.539) 11.376 0.855 ( 1.052 5.154 3.219) 6.167 0.943 ( -1.734 17.059 16.807) 24.010 0.991 ( -0.297 -11.055 5.728) 12.455 1.266 ( -2.795 5.341 7.400) 9.545 1.333 ( 1.047 -5.649 -1.122) 5.853 1.363 ( -0.156 -6.693 -2.704) 7.220 1.426 ( -0.777 -3.288 0.355) 3.397 1.464 ( 0.638 -3.040 -0.734) 3.192 1.510 ( -0.055 5.527 -3.415) 6.497 1.530 ( -0.151 4.214 -2.762) 5.041 1.607 ( -0.038 1.329 1.215) 1.801 1.636 ( 2.170 2.338 -3.428) 4.682 1.657 ( -2.568 -2.298 3.081) 4.622 1.674 ( 0.905 1.376 -4.240) 4.548 1.692 ( 4.073 3.538 -9.417) 10.853 1.702 ( 1.645 2.010 1.944) 3.244 1.768 ( -1.608 -2.885 -0.755) 3.388 1.827 ( -1.421 -4.514 -2.602) 5.400 1.868 ( -0.546 0.712 -1.464) 1.717 1.884 ( 0.174 -2.005 -3.800) 4.300 1.910 ( 0.484 4.181 1.728) 4.549 1.932 ( -1.052 -1.640 0.801) 2.106 1.976 ( 0.368 -3.784 -3.906) 5.451 2.003 ( -0.561 -1.696 -1.179) 2.140 2.030 ( -0.481 -0.358 1.260) 1.396 2.038 ( 1.161 -0.687 -1.816) 2.262 2.061 ( -0.092 -2.047 2.547) 3.269 2.070 ( 0.608 2.151 1.940) 2.960 2.101 ( -0.625 -2.609 2.940) 3.980 2.116 ( 0.616 -0.936 -2.605) 2.836 2.157 ( 1.043 -4.713 -0.544) 4.857 2.181 ( 0.588 0.680 -2.579) 2.731 2.194 ( -0.317 -2.745 -2.498) 3.725 2.205 ( -2.024 2.275 -0.076) 3.046 2.235 ( 0.667 1.991 3.517) 4.096 2.239 ( -0.329 -5.796 1.576) 6.016 2.290 ( -0.383 3.838 2.051) 4.368 2.310 ( 0.010 -0.336 -1.879) 1.908 2.341 ( 0.405 -2.969 3.405) 4.536 2.342 ( 0.307 -4.654 0.088) 4.665 2.376 ( -0.425 1.633 -0.282) 1.711 2.404 ( -1.819 -4.119 5.322) 6.971 2.415 ( 1.130 0.986 -0.983) 1.793 2.446 ( 2.793 -2.053 1.935) 3.970 2.473 ( -1.271 -1.276 0.618) 1.904 2.487 ( 0.893 3.694 -0.985) 3.926 2.520 ( 1.592 -1.147 -0.240) 1.976 2.541 ( 0.045 1.189 -2.372) 2.654 2.576 ( 0.894 5.205 -0.245) 5.287 2.595 ( 1.299 -1.991 -0.476) 2.424 2.625 ( 0.376 0.816 3.182) 3.307 2.634 ( 0.149 -2.978 -0.815) 3.091 2.655 ( -1.780 -5.274 3.933) 6.816 2.676 ( -1.037 -0.347 -1.469) 1.831 2.677 ( -1.011 0.134 0.616) 1.191 2.696 ( -0.343 -5.594 2.015) 5.955 2.712 ( 1.553 -1.143 -0.854) 2.108 2.716 ( 0.411 -0.757 2.938) 3.062 2.743 ( -2.049 0.292 1.235) 2.410 2.787 ( -2.114 -0.422 -1.935) 2.897 2.812 ( 2.083 1.056 0.200) 2.344 2.837 ( 0.336 -0.395 -1.434) 1.525 2.846 ( 0.880 2.115 -0.633) 2.377 2.861 ( 1.680 1.567 -0.438) 2.338 2.867 ( -1.216 1.118 -0.504) 1.727 2.901 ( -0.332 0.839 -1.336) 1.612 2.922 ( -0.660 0.102 1.646) 1.776 2.931 ( 0.823 1.252 1.370) 2.031 2.953 ( 0.213 0.516 0.776) 0.956 2.977 ( 0.340 0.089 -0.329) 0.481 2.997 ( -0.858 0.315 2.831) 2.975 3.012 ( -1.408 1.008 0.857) 1.932 3.035 ( -0.738 1.393 -2.080) 2.610 3.046 ( -0.607 0.220 -1.023) 1.210 3.060 ( -0.556 1.408 2.331) 2.780 3.065 ( 0.571 1.389 -0.796) 1.700 3.088 ( 0.101 -0.802 -2.550) 2.675 3.101 ( -0.826 1.488 1.450) 2.235 3.119 ( -0.756 -0.622 2.197) 2.406 3.137 ( 0.819 -0.239 0.736) 1.127 3.201 ( -1.384 -2.210 2.672) 3.733 3.224 ( -0.183 -2.897 0.579) 2.960 3.240 ( -1.034 -1.127 2.960) 3.332 3.260 ( -0.436 -3.051 3.742) 4.848 3.268 ( -0.565 -2.987 -1.157) 3.253 3.286 ( 0.000 0.214 -0.548) 0.588 3.302 ( -0.364 -0.575 -0.234) 0.719 3.323 ( 0.937 0.485 1.435) 1.781 3.337 ( -0.645 -0.136 3.328) 3.393 3.378 ( 1.215 -1.710 -1.423) 2.535 3.408 ( -0.228 -1.817 2.312) 2.949 3.427 ( -0.872 -1.279 4.741) 4.987 3.471 ( -0.515 -1.138 1.634) 2.057 3.520 ( 1.269 4.012 -0.928) 4.309 3.525 ( -0.628 3.477 2.314) 4.224 3.578 ( -0.575 2.513 0.379) 2.606 3.611 ( -0.026 0.063 -0.583) 0.587 3.625 ( 0.623 1.505 -0.785) 1.809 3.654 ( 0.660 3.778 -2.944) 4.835 3.667 ( -0.584 1.690 1.323) 2.224 3.685 ( 0.180 -0.370 0.756) 0.861 3.708 ( 0.476 -1.432 -1.595) 2.196 3.719 ( -0.304 4.417 -1.969) 4.846 3.740 ( 0.031 1.198 -0.583) 1.333 3.763 ( 0.102 -3.120 -3.524) 4.707 3.769 ( 0.128 1.619 0.490) 1.696 3.796 ( 0.339 -0.666 -0.919) 1.185 3.811 ( 0.325 2.995 -1.507) 3.368 3.848 ( -0.419 1.622 1.396) 2.180 3.881 ( 0.230 2.586 -2.266) 3.445 3.898 ( 0.223 1.704 -2.024) 2.655 3.907 ( 0.347 1.674 -2.424) 2.966 3.975 ( 0.180 1.660 -2.148) 2.720 3.984 ( -0.072 -0.462 0.608) 0.767 4.017 ( 0.638 3.951 -1.494) 4.272 4.018 ( 0.039 -0.159 0.952) 0.966 4.040 ( 0.065 1.199 -0.004) 1.200 4.048 ( -0.060 -0.641 0.970) 1.164 4.089 ( -0.602 -1.989 2.937) 3.598 4.113 ( -0.186 1.308 1.073) 1.702 4.129 ( 0.095 0.326 -1.078) 1.131 4.142 ( 0.104 0.208 -0.607) 0.650 4.178 ( 0.328 -0.615 -0.864) 1.110 4.183 ( -0.018 1.000 0.278) 1.038 4.198 ( -0.062 -0.185 0.632) 0.661 4.215 ( -0.114 -0.726 0.560) 0.923 4.229 ( 0.020 0.749 0.278) 0.799 4.248 ( 0.354 -0.183 2.311) 2.345 4.262 ( 0.288 0.443 -1.532) 1.620 4.297 ( 0.173 1.207 -0.130) 1.226 4.317 ( 0.227 0.492 -0.323) 0.631 4.320 ( 0.129 -1.952 -1.710) 2.598 4.351 ( 0.181 -2.289 -0.002) 2.296 4.355 ( 0.035 -2.165 0.415) 2.204 4.370 ( 0.215 -2.180 -0.731) 2.309 4.413 ( -0.414 -0.324 0.450) 0.692 4.452 ( 0.283 -3.231 -2.310) 3.982 4.481 ( 0.205 -1.569 -2.414) 2.887 4.504 ( -0.392 -2.564 -1.302) 2.902 4.514 ( 0.371 -1.471 -1.231) 1.954 4.584 ( 0.555 1.114 -3.544) 3.756 4.631 ( 0.697 -0.971 -4.546) 4.700 ======================= Grid point 32 (17/42) ======================= q-point: (-0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -8.475 12.896 5.150) 16.268 0.467 ( -6.588 12.707 8.216) 16.504 0.933 ( 4.174 7.130 4.648) 9.480 0.996 ( 0.741 8.332 13.435) 15.826 1.006 ( -1.180 -2.552 10.985) 11.339 1.211 ( -3.915 9.076 9.332) 13.594 1.319 ( 0.070 -10.223 -3.569) 10.828 1.388 ( 1.859 -5.616 -4.439) 7.396 1.420 ( 0.423 -3.290 -0.922) 3.443 1.468 ( -0.530 -0.681 -2.159) 2.325 1.498 ( 0.752 0.587 -5.535) 5.616 1.540 ( 1.205 7.572 -1.562) 7.825 1.594 ( -0.456 -1.254 1.682) 2.147 1.619 ( -1.956 -0.224 2.014) 2.817 1.646 ( 0.098 3.771 -5.104) 6.347 1.679 ( -0.286 -0.177 -0.547) 0.642 1.709 ( 0.560 1.480 -9.582) 9.712 1.740 ( 0.244 -2.516 2.115) 3.296 1.765 ( 3.015 0.860 -3.865) 4.977 1.801 ( 0.627 -3.938 -4.171) 5.770 1.855 ( -0.626 -1.121 -0.407) 1.347 1.880 ( -0.748 -3.668 0.536) 3.782 1.903 ( -1.275 -0.325 0.741) 1.510 1.928 ( 0.962 -0.454 -1.163) 1.576 1.970 ( 0.649 -2.519 -7.130) 7.590 1.994 ( -0.132 -1.812 1.371) 2.276 2.031 ( -0.120 -2.879 2.994) 4.155 2.046 ( 0.704 -0.354 -2.054) 2.200 2.059 ( -0.068 1.243 -0.010) 1.245 2.098 ( -1.046 -0.868 4.450) 4.653 2.102 ( 1.115 0.797 5.136) 5.316 2.117 ( 0.398 -1.705 -1.314) 2.189 2.158 ( -0.050 -2.980 -0.493) 3.021 2.182 ( -0.006 1.987 -2.381) 3.101 2.191 ( 0.798 1.828 -2.632) 3.303 2.205 ( 0.886 -2.779 0.198) 2.924 2.231 ( -0.296 -0.892 2.219) 2.410 2.249 ( -1.732 -5.865 0.743) 6.160 2.283 ( 0.374 0.207 3.829) 3.853 2.313 ( 0.447 2.383 -0.528) 2.482 2.336 ( -0.882 -1.061 -0.529) 1.478 2.364 ( 0.878 -2.143 3.132) 3.895 2.378 ( -0.072 0.816 2.683) 2.805 2.405 ( 0.805 -0.574 3.185) 3.335 2.423 ( -1.632 3.169 -0.618) 3.618 2.460 ( 1.464 0.199 -3.324) 3.638 2.489 ( -0.054 1.074 -1.715) 2.024 2.512 ( 3.631 -3.326 1.819) 5.249 2.524 ( -1.850 -5.751 2.347) 6.481 2.536 ( -1.106 -0.992 -1.199) 1.909 2.563 ( -2.004 3.395 -0.047) 3.942 2.599 ( -0.441 -2.784 -2.315) 3.648 2.607 ( 0.131 4.426 -0.689) 4.481 2.627 ( 1.938 -2.204 1.458) 3.277 2.654 ( -1.178 -1.379 1.128) 2.136 2.672 ( -0.152 -0.472 -0.815) 0.954 2.691 ( 0.697 -0.382 1.417) 1.625 2.716 ( 1.238 -1.087 1.548) 2.261 2.729 ( -0.954 -0.705 1.507) 1.918 2.734 ( 0.460 0.519 1.423) 1.583 2.755 ( 2.269 -2.188 0.767) 3.244 2.780 ( 1.971 -0.062 -0.344) 2.002 2.819 ( -2.133 0.183 0.188) 2.149 2.830 ( -0.170 1.580 -0.641) 1.714 2.858 ( 1.039 3.146 -1.406) 3.599 2.867 ( 0.236 1.941 1.521) 2.477 2.879 ( 1.220 0.380 0.527) 1.382 2.898 ( 0.914 -0.254 -0.334) 1.005 2.925 ( 0.111 0.339 0.525) 0.635 2.932 ( -1.341 -1.447 0.726) 2.102 2.953 ( -1.905 0.222 -1.484) 2.425 2.964 ( -0.104 -0.065 -0.145) 0.189 2.980 ( -0.435 1.249 -0.104) 1.327 2.994 ( -0.396 0.646 0.652) 1.000 3.013 ( -0.256 1.672 0.238) 1.708 3.026 ( -0.132 0.509 -0.363) 0.639 3.059 ( -1.297 2.119 0.211) 2.493 3.064 ( -1.220 -0.094 1.964) 2.315 3.078 ( 1.521 -1.045 -0.743) 1.989 3.101 ( -0.142 -0.180 0.386) 0.449 3.118 ( -0.383 -0.538 2.853) 2.929 3.141 ( -3.664 -4.116 0.032) 5.511 3.155 ( -0.515 -2.183 -0.198) 2.252 3.212 ( -1.184 -2.796 1.605) 3.435 3.232 ( -0.902 0.317 4.123) 4.232 3.262 ( 0.451 -0.935 -1.975) 2.232 3.273 ( 0.043 -2.606 3.882) 4.676 3.282 ( 0.011 -0.092 -1.501) 1.504 3.304 ( 0.792 0.747 -0.913) 1.421 3.321 ( -1.298 -1.685 3.795) 4.351 3.352 ( 0.234 0.614 2.745) 2.822 3.383 ( -0.323 -1.886 -0.505) 1.979 3.403 ( -0.658 -2.379 1.209) 2.749 3.432 ( -0.321 -3.193 5.397) 6.278 3.475 ( 0.068 0.705 2.744) 2.834 3.515 ( -0.914 2.990 2.610) 4.073 3.547 ( 1.534 4.230 -2.011) 4.929 3.576 ( 0.255 2.790 0.015) 2.801 3.609 ( -0.131 -0.015 -0.474) 0.492 3.633 ( 0.415 1.048 -1.196) 1.644 3.646 ( -0.810 3.211 1.621) 3.687 3.668 ( 0.851 3.113 -2.464) 4.060 3.687 ( -0.041 1.421 0.483) 1.501 3.706 ( -0.297 1.529 -2.506) 2.951 3.719 ( 0.768 0.160 -0.850) 1.157 3.738 ( 0.287 0.112 -1.468) 1.500 3.754 ( -0.148 0.516 -2.622) 2.677 3.774 ( 0.213 -0.767 0.480) 0.929 3.795 ( -0.057 -1.044 -1.568) 1.885 3.810 ( 0.187 3.283 -1.952) 3.824 3.850 ( -0.100 1.466 2.113) 2.574 3.877 ( -0.038 2.722 -1.330) 3.030 3.894 ( 0.300 1.889 -2.610) 3.236 3.906 ( 0.380 1.271 -2.448) 2.784 3.971 ( 0.077 1.467 -2.306) 2.734 3.986 ( 0.088 -0.116 0.774) 0.787 4.018 ( -0.259 -0.200 0.893) 0.951 4.027 ( 0.605 2.911 -1.330) 3.257 4.042 ( 0.056 1.585 0.131) 1.592 4.050 ( -0.075 -0.305 0.947) 0.997 4.085 ( -0.702 -1.593 2.831) 3.323 4.115 ( 0.125 1.599 0.228) 1.620 4.128 ( 0.061 -0.042 -0.342) 0.350 4.145 ( 0.397 -0.012 -0.723) 0.825 4.178 ( 0.115 -0.920 -1.152) 1.479 4.186 ( 0.186 1.056 -0.259) 1.103 4.199 ( -0.063 0.238 0.277) 0.370 4.213 ( -0.117 -0.282 0.511) 0.595 4.232 ( 0.066 0.446 0.968) 1.068 4.258 ( 0.209 0.998 -1.673) 1.959 4.268 ( 0.550 0.178 0.557) 0.803 4.308 ( 0.930 0.228 -0.868) 1.293 4.316 ( 0.301 -1.751 -2.745) 3.270 4.322 ( 0.187 0.510 0.612) 0.818 4.356 ( 0.382 -1.957 -0.348) 2.024 4.358 ( -0.096 -1.782 1.568) 2.375 4.377 ( 0.603 -5.798 0.998) 5.914 4.404 ( -0.522 0.212 0.316) 0.646 4.443 ( -1.033 -2.384 -0.553) 2.656 4.475 ( 0.185 -2.132 -2.799) 3.524 4.492 ( 0.083 -1.469 -2.429) 2.839 4.515 ( 0.223 -1.346 -1.550) 2.065 4.587 ( 0.864 0.740 -3.297) 3.488 4.631 ( 0.793 -1.118 -4.714) 4.909 ======================= Grid point 33 (18/42) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.847 -15.180 7.344) 16.884 0.676 ( -0.847 15.180 7.344) 16.885 0.852 ( 0.699 -22.274 -2.760) 22.455 0.852 ( 0.699 22.274 -2.760) 22.455 1.175 ( -0.430 -11.155 -2.452) 11.430 1.175 ( -0.430 11.155 -2.452) 11.430 1.393 ( -1.787 -2.521 5.788) 6.562 1.393 ( -1.787 2.521 5.788) 6.562 1.507 ( -1.568 -10.915 8.868) 14.150 1.507 ( -1.568 10.915 8.868) 14.150 1.546 ( -0.931 -11.079 10.341) 15.184 1.546 ( -0.931 11.079 10.341) 15.184 1.589 ( 1.867 -4.627 -5.057) 7.104 1.589 ( 1.867 4.627 -5.057) 7.104 1.657 ( -0.466 -1.971 0.038) 2.026 1.657 ( -0.466 1.971 0.038) 2.026 1.689 ( 1.673 -3.861 -2.336) 4.812 1.689 ( 1.673 3.861 -2.336) 4.812 1.748 ( -0.304 -2.673 -2.322) 3.554 1.748 ( -0.304 2.673 -2.322) 3.554 1.823 ( 1.567 -1.321 -5.115) 5.510 1.823 ( 1.567 1.321 -5.115) 5.510 1.875 ( 0.837 -1.946 2.412) 3.211 1.875 ( 0.837 1.946 2.412) 3.211 1.943 ( -0.310 -2.081 -1.765) 2.746 1.943 ( -0.310 2.081 -1.765) 2.746 2.017 ( 0.287 -1.603 -4.129) 4.439 2.017 ( 0.287 1.603 -4.130) 4.439 2.070 ( 0.275 -3.030 0.401) 3.069 2.070 ( 0.275 3.030 0.401) 3.069 2.110 ( 0.508 -0.649 0.510) 0.969 2.110 ( 0.508 0.649 0.510) 0.969 2.166 ( 0.128 -1.092 -4.545) 4.676 2.166 ( 0.128 1.092 -4.545) 4.676 2.189 ( -1.892 -4.160 4.500) 6.414 2.189 ( -1.892 4.160 4.500) 6.414 2.260 ( 0.616 -1.419 1.113) 1.905 2.260 ( 0.616 1.419 1.113) 1.905 2.289 ( -2.846 -4.886 2.139) 6.046 2.289 ( -2.846 4.886 2.139) 6.046 2.392 ( -0.166 -0.555 -0.588) 0.825 2.392 ( -0.166 0.555 -0.588) 0.825 2.404 ( -1.082 -3.291 3.387) 4.845 2.404 ( -1.082 3.291 3.387) 4.845 2.421 ( 0.438 -4.712 2.129) 5.189 2.421 ( 0.438 4.712 2.129) 5.189 2.483 ( -1.625 -1.010 0.716) 2.042 2.483 ( -1.625 1.010 0.715) 2.042 2.514 ( 1.863 -2.143 -0.511) 2.885 2.514 ( 1.863 2.143 -0.511) 2.885 2.539 ( 2.731 -2.651 -1.881) 4.245 2.539 ( 2.731 2.651 -1.881) 4.245 2.630 ( -2.459 -1.531 -0.471) 2.935 2.630 ( -2.459 1.531 -0.471) 2.935 2.670 ( 0.745 -0.617 -3.807) 3.928 2.670 ( 0.745 0.617 -3.807) 3.928 2.703 ( -1.953 -0.409 -2.453) 3.162 2.703 ( -1.953 0.409 -2.453) 3.162 2.738 ( 1.250 -0.776 -0.595) 1.587 2.738 ( 1.250 0.776 -0.595) 1.587 2.802 ( -0.501 -0.797 -0.184) 0.959 2.802 ( -0.501 0.797 -0.184) 0.959 2.845 ( 0.779 -0.538 -0.202) 0.968 2.845 ( 0.779 0.538 -0.202) 0.968 2.865 ( -0.732 -2.205 -0.596) 2.398 2.865 ( -0.732 2.205 -0.596) 2.399 2.892 ( -1.422 -1.784 -1.516) 2.740 2.892 ( -1.422 1.784 -1.516) 2.740 2.926 ( 1.224 -0.904 1.218) 1.950 2.926 ( 1.224 0.905 1.218) 1.950 2.939 ( 1.506 -1.782 -0.033) 2.333 2.939 ( 1.506 1.782 -0.033) 2.333 2.979 ( 1.219 -1.461 0.469) 1.959 2.979 ( 1.219 1.461 0.469) 1.960 3.034 ( 0.076 -1.011 -1.068) 1.473 3.034 ( 0.076 1.011 -1.068) 1.473 3.059 ( -0.160 -0.937 1.441) 1.727 3.059 ( -0.160 0.937 1.441) 1.727 3.082 ( -0.210 -0.252 0.600) 0.684 3.082 ( -0.210 0.252 0.600) 0.684 3.117 ( -0.297 -0.974 2.739) 2.922 3.117 ( -0.297 0.974 2.739) 2.922 3.142 ( 0.922 -1.810 1.191) 2.355 3.142 ( 0.922 1.810 1.191) 2.355 3.215 ( -0.626 -3.701 0.741) 3.826 3.215 ( -0.626 3.701 0.741) 3.826 3.260 ( -1.771 -1.495 4.525) 5.084 3.260 ( -1.771 1.495 4.525) 5.084 3.323 ( -0.614 -2.712 2.519) 3.752 3.323 ( -0.614 2.712 2.519) 3.752 3.353 ( 0.448 -1.540 3.215) 3.593 3.353 ( 0.448 1.540 3.215) 3.593 3.402 ( -0.427 -1.956 2.248) 3.010 3.402 ( -0.427 1.956 2.248) 3.010 3.555 ( 0.498 -2.735 -3.602) 4.550 3.555 ( 0.498 2.735 -3.602) 4.550 3.579 ( 0.158 -0.511 -1.637) 1.722 3.579 ( 0.158 0.511 -1.637) 1.722 3.626 ( -0.108 -1.138 2.095) 2.387 3.626 ( -0.108 1.138 2.095) 2.387 3.665 ( -0.106 -1.061 0.555) 1.202 3.665 ( -0.106 1.061 0.555) 1.202 3.693 ( 0.159 -2.819 -3.747) 4.691 3.693 ( 0.159 2.819 -3.747) 4.691 3.754 ( -0.215 -1.935 -0.860) 2.128 3.754 ( -0.215 1.935 -0.860) 2.128 3.771 ( 0.731 -0.188 -1.950) 2.091 3.771 ( 0.731 0.188 -1.950) 2.091 3.822 ( -0.051 -5.040 2.533) 5.641 3.822 ( -0.051 5.040 2.533) 5.641 3.889 ( 0.202 -1.942 -1.510) 2.468 3.889 ( 0.202 1.942 -1.510) 2.468 3.936 ( 0.153 -1.274 -0.596) 1.415 3.936 ( 0.153 1.274 -0.596) 1.415 3.958 ( 0.246 -1.776 -1.487) 2.330 3.958 ( 0.246 1.776 -1.487) 2.330 4.024 ( -0.305 -1.169 1.097) 1.632 4.024 ( -0.305 1.169 1.097) 1.632 4.060 ( -0.296 -1.132 2.075) 2.382 4.060 ( -0.296 1.132 2.075) 2.382 4.123 ( -0.573 -2.979 2.746) 4.092 4.123 ( -0.573 2.979 2.746) 4.092 4.149 ( -0.617 -1.963 3.121) 3.738 4.149 ( -0.617 1.963 3.121) 3.738 4.165 ( 0.141 -1.494 -0.362) 1.544 4.165 ( 0.141 1.494 -0.363) 1.544 4.209 ( 0.132 -0.578 -0.696) 0.914 4.209 ( 0.132 0.578 -0.696) 0.914 4.254 ( -0.419 -1.671 -0.470) 1.786 4.254 ( -0.419 1.671 -0.470) 1.786 4.271 ( 0.378 -1.406 -2.574) 2.957 4.271 ( 0.378 1.407 -2.574) 2.957 4.316 ( 0.531 -1.507 -2.562) 3.019 4.316 ( 0.531 1.507 -2.562) 3.019 4.340 ( 0.278 -1.166 -1.490) 1.912 4.340 ( 0.278 1.166 -1.490) 1.912 4.373 ( 0.289 -3.575 -2.291) 4.256 4.373 ( 0.289 3.575 -2.291) 4.256 4.427 ( 0.348 -1.230 -0.247) 1.302 4.427 ( 0.348 1.230 -0.247) 1.302 4.488 ( 0.229 -0.810 -1.478) 1.701 4.488 ( 0.229 0.810 -1.478) 1.701 4.607 ( 0.775 -1.159 -4.459) 4.672 4.607 ( 0.775 1.159 -4.459) 4.672 ======================= Grid point 35 (19/42) ======================= q-point: ( 0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 1.227 -12.640 6.764) 14.388 0.705 ( 1.227 12.640 6.764) 14.388 0.876 ( 2.208 -20.656 -1.503) 20.828 0.876 ( 2.208 20.656 -1.503) 20.828 1.132 ( -2.494 -12.349 -3.356) 13.037 1.132 ( -2.494 12.349 -3.356) 13.037 1.327 ( -5.571 -8.947 7.498) 12.934 1.327 ( -5.571 8.947 7.497) 12.934 1.504 ( -2.221 -7.408 10.600) 13.122 1.504 ( -2.221 7.408 10.601) 13.122 1.585 ( 1.593 -6.845 1.637) 7.216 1.585 ( 1.593 6.845 1.637) 7.216 1.618 ( 1.870 -6.232 -1.650) 6.713 1.618 ( 1.870 6.232 -1.650) 6.713 1.651 ( 0.636 -0.847 -0.690) 1.264 1.651 ( 0.636 0.847 -0.690) 1.264 1.717 ( 1.700 -2.703 -6.061) 6.851 1.717 ( 1.700 2.703 -6.061) 6.851 1.765 ( 2.071 -5.206 1.739) 5.867 1.765 ( 2.071 5.206 1.739) 5.867 1.833 ( 0.900 -2.194 -3.062) 3.873 1.833 ( 0.900 2.194 -3.062) 3.873 1.895 ( 0.101 -1.801 1.266) 2.204 1.895 ( 0.101 1.801 1.266) 2.204 1.937 ( 0.208 -2.041 0.661) 2.155 1.937 ( 0.208 2.041 0.662) 2.155 2.015 ( 0.861 -1.881 -3.094) 3.722 2.015 ( 0.861 1.881 -3.094) 3.722 2.076 ( 0.053 -2.140 0.484) 2.195 2.076 ( 0.053 2.140 0.484) 2.195 2.112 ( -0.178 -1.831 -2.751) 3.310 2.112 ( -0.178 1.831 -2.751) 3.310 2.157 ( 0.854 -0.683 -4.462) 4.594 2.157 ( 0.854 0.683 -4.462) 4.594 2.177 ( -0.335 -4.886 3.482) 6.009 2.177 ( -0.335 4.886 3.482) 6.009 2.252 ( -1.855 -4.140 1.832) 4.893 2.252 ( -1.855 4.140 1.832) 4.893 2.278 ( 0.271 -1.464 1.296) 1.974 2.278 ( 0.271 1.464 1.296) 1.974 2.361 ( -3.241 -6.892 5.977) 9.681 2.361 ( -3.241 6.892 5.977) 9.681 2.380 ( -1.047 -2.810 0.803) 3.104 2.380 ( -1.047 2.810 0.803) 3.104 2.417 ( -2.433 -2.622 3.589) 5.068 2.417 ( -2.433 2.622 3.589) 5.068 2.483 ( 1.995 -2.809 -1.443) 3.736 2.483 ( 1.995 2.809 -1.443) 3.736 2.524 ( -0.393 -2.983 -2.757) 4.081 2.524 ( -0.393 2.983 -2.757) 4.081 2.559 ( -0.977 -1.894 -0.367) 2.162 2.559 ( -0.977 1.894 -0.367) 2.162 2.607 ( 1.424 -1.652 1.727) 2.781 2.607 ( 1.424 1.652 1.727) 2.781 2.647 ( -1.952 -1.884 -2.316) 3.567 2.647 ( -1.952 1.884 -2.316) 3.567 2.682 ( 0.715 -1.147 -6.063) 6.212 2.682 ( 0.715 1.147 -6.063) 6.212 2.745 ( -0.730 -2.188 -0.713) 2.414 2.745 ( -0.730 2.188 -0.713) 2.414 2.778 ( 0.336 -0.664 -0.890) 1.160 2.778 ( 0.336 0.664 -0.890) 1.160 2.828 ( -1.430 -0.492 -0.420) 1.570 2.828 ( -1.430 0.492 -0.420) 1.570 2.861 ( -0.343 -1.163 -0.975) 1.555 2.861 ( -0.343 1.163 -0.975) 1.555 2.915 ( 2.385 -0.909 -0.011) 2.553 2.915 ( 2.385 0.909 -0.011) 2.553 2.939 ( -0.196 -2.524 -0.386) 2.561 2.939 ( -0.196 2.524 -0.386) 2.561 2.952 ( -0.640 -0.419 0.189) 0.788 2.952 ( -0.640 0.419 0.189) 0.788 3.017 ( 1.657 -2.904 0.134) 3.346 3.017 ( 1.657 2.904 0.133) 3.346 3.044 ( 1.712 -1.912 1.142) 2.809 3.044 ( 1.712 1.912 1.142) 2.809 3.072 ( -0.160 -2.137 1.656) 2.708 3.072 ( -0.160 2.137 1.656) 2.708 3.089 ( 1.889 -1.707 1.588) 3.001 3.089 ( 1.889 1.707 1.588) 3.001 3.122 ( 0.093 -0.660 1.101) 1.287 3.122 ( 0.093 0.660 1.102) 1.287 3.163 ( 0.435 -1.714 1.220) 2.149 3.163 ( 0.435 1.714 1.220) 2.149 3.198 ( -1.246 -4.745 -0.035) 4.906 3.198 ( -1.246 4.745 -0.035) 4.907 3.253 ( -0.236 -1.090 4.880) 5.006 3.253 ( -0.236 1.091 4.880) 5.006 3.316 ( -1.073 -2.690 2.729) 3.979 3.316 ( -1.073 2.690 2.729) 3.979 3.363 ( -0.284 -1.762 2.679) 3.219 3.363 ( -0.284 1.762 2.679) 3.219 3.399 ( -0.756 -2.077 2.778) 3.550 3.399 ( -0.756 2.077 2.778) 3.550 3.557 ( 0.749 -2.000 -2.401) 3.213 3.557 ( 0.749 2.000 -2.401) 3.213 3.573 ( -0.044 -2.603 -3.006) 3.977 3.573 ( -0.044 2.603 -3.006) 3.977 3.621 ( -0.923 -0.579 1.186) 1.611 3.621 ( -0.923 0.579 1.186) 1.611 3.667 ( 0.179 -0.925 0.197) 0.963 3.667 ( 0.179 0.925 0.197) 0.963 3.689 ( 0.562 -1.999 -2.931) 3.592 3.689 ( 0.562 1.999 -2.931) 3.592 3.748 ( -0.123 -1.550 -0.639) 1.681 3.748 ( -0.123 1.550 -0.639) 1.681 3.782 ( 0.895 -0.708 -1.919) 2.232 3.782 ( 0.895 0.708 -1.919) 2.232 3.824 ( -0.543 -4.651 2.626) 5.368 3.824 ( -0.543 4.651 2.626) 5.368 3.891 ( 0.498 -1.855 -1.713) 2.573 3.891 ( 0.498 1.855 -1.713) 2.573 3.936 ( -0.044 -1.459 -0.134) 1.466 3.936 ( -0.044 1.459 -0.134) 1.466 3.959 ( 0.335 -0.647 -1.822) 1.962 3.959 ( 0.335 0.647 -1.822) 1.962 4.022 ( -0.246 -1.119 1.178) 1.643 4.022 ( -0.246 1.119 1.178) 1.643 4.059 ( -0.402 -0.988 1.776) 2.071 4.059 ( -0.402 0.988 1.776) 2.071 4.120 ( -0.530 -3.391 2.672) 4.350 4.120 ( -0.530 3.391 2.672) 4.350 4.145 ( -0.773 -1.911 3.337) 3.922 4.145 ( -0.773 1.911 3.337) 3.922 4.166 ( 0.047 -1.249 -0.314) 1.289 4.166 ( 0.047 1.250 -0.314) 1.289 4.208 ( -0.008 -1.111 -0.617) 1.271 4.208 ( -0.008 1.111 -0.617) 1.271 4.243 ( -0.364 -0.692 -0.392) 0.874 4.243 ( -0.364 0.692 -0.392) 0.874 4.269 ( 0.220 -1.736 -2.495) 3.047 4.269 ( 0.221 1.736 -2.495) 3.047 4.317 ( 0.406 -1.209 -2.575) 2.874 4.317 ( 0.406 1.209 -2.575) 2.874 4.342 ( 0.395 -1.516 -1.453) 2.137 4.342 ( 0.395 1.516 -1.453) 2.137 4.372 ( 0.351 -3.952 -2.517) 4.699 4.372 ( 0.351 3.952 -2.517) 4.699 4.435 ( 0.461 -1.676 -0.216) 1.752 4.435 ( 0.461 1.676 -0.216) 1.752 4.488 ( 0.235 -0.531 -1.455) 1.567 4.488 ( 0.235 0.531 -1.455) 1.567 4.607 ( 0.728 -1.231 -4.451) 4.675 4.607 ( 0.728 1.231 -4.451) 4.675 ======================= Grid point 37 (20/42) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -1.488 -11.209 5.773) 12.696 0.726 ( -1.488 11.209 5.773) 12.696 0.899 ( -0.017 -17.848 -0.601) 17.858 0.899 ( -0.017 17.848 -0.601) 17.858 1.105 ( 1.378 -12.072 -4.076) 12.816 1.105 ( 1.378 12.072 -4.076) 12.816 1.287 ( -0.906 -11.013 8.842) 14.153 1.287 ( -0.906 11.013 8.842) 14.153 1.504 ( -1.288 -7.268 11.214) 13.425 1.504 ( -1.288 7.268 11.214) 13.425 1.574 ( -0.303 -3.259 -6.464) 7.245 1.574 ( -0.303 3.259 -6.464) 7.245 1.633 ( -1.861 -9.004 5.085) 10.507 1.633 ( -1.861 9.004 5.084) 10.507 1.675 ( 1.244 -1.595 -0.728) 2.150 1.675 ( 1.244 1.595 -0.728) 2.150 1.716 ( 0.255 -2.780 -5.321) 6.008 1.716 ( 0.255 2.780 -5.321) 6.008 1.794 ( 0.968 -2.243 -1.966) 3.136 1.794 ( 0.968 2.243 -1.966) 3.136 1.828 ( -1.250 -4.978 -1.569) 5.367 1.828 ( -1.250 4.978 -1.569) 5.367 1.885 ( -1.105 -1.393 0.740) 1.925 1.885 ( -1.105 1.393 0.740) 1.925 1.938 ( -0.389 -2.044 1.096) 2.352 1.938 ( -0.389 2.044 1.096) 2.352 2.036 ( 2.014 -0.421 -5.022) 5.427 2.036 ( 2.014 0.421 -5.022) 5.427 2.072 ( -0.228 -2.381 0.364) 2.419 2.072 ( -0.228 2.381 0.364) 2.419 2.093 ( -0.743 -3.223 -3.245) 4.633 2.093 ( -0.743 3.223 -3.245) 4.633 2.172 ( 1.233 -1.698 -1.715) 2.710 2.172 ( 1.233 1.698 -1.715) 2.710 2.182 ( -0.408 -4.703 5.385) 7.161 2.182 ( -0.408 4.703 5.385) 7.161 2.252 ( 1.226 -3.336 1.169) 3.742 2.252 ( 1.226 3.336 1.169) 3.742 2.288 ( 1.551 -4.105 1.153) 4.537 2.288 ( 1.551 4.105 1.153) 4.537 2.346 ( -0.691 -2.642 6.019) 6.610 2.346 ( -0.691 2.642 6.019) 6.610 2.365 ( -1.387 -3.917 4.535) 6.151 2.365 ( -1.386 3.917 4.535) 6.151 2.399 ( -0.083 -2.628 1.876) 3.230 2.399 ( -0.083 2.628 1.876) 3.230 2.487 ( -1.637 -4.961 -0.864) 5.295 2.487 ( -1.637 4.961 -0.864) 5.295 2.522 ( 1.941 -0.608 -3.575) 4.113 2.522 ( 1.941 0.608 -3.575) 4.113 2.543 ( -0.122 -2.792 -3.778) 4.699 2.543 ( -0.122 2.792 -3.778) 4.699 2.608 ( -1.426 -2.505 -2.735) 3.973 2.608 ( -1.426 2.505 -2.735) 3.973 2.660 ( 2.318 -1.279 1.355) 2.974 2.660 ( 2.318 1.279 1.355) 2.974 2.674 ( 1.299 -0.957 -0.480) 1.684 2.674 ( 1.299 0.957 -0.480) 1.684 2.728 ( -0.556 -2.409 -1.139) 2.722 2.728 ( -0.556 2.409 -1.139) 2.722 2.780 ( -0.871 -1.644 -0.730) 1.998 2.780 ( -0.871 1.644 -0.730) 1.998 2.831 ( 1.460 -0.219 -0.660) 1.617 2.831 ( 1.460 0.219 -0.660) 1.617 2.856 ( 0.853 -0.601 -1.270) 1.644 2.856 ( 0.853 0.601 -1.270) 1.644 2.921 ( -1.072 -0.703 0.015) 1.282 2.921 ( -1.072 0.703 0.015) 1.282 2.930 ( -0.179 -2.766 -1.471) 3.138 2.930 ( -0.179 2.766 -1.471) 3.139 2.957 ( 0.620 -1.391 0.420) 1.580 2.957 ( 0.620 1.391 0.420) 1.580 3.026 ( -0.217 -1.942 1.452) 2.434 3.026 ( -0.217 1.942 1.452) 2.434 3.056 ( -1.058 -1.826 -2.373) 3.176 3.056 ( -1.058 1.826 -2.373) 3.176 3.079 ( 0.552 -2.248 1.600) 2.814 3.079 ( 0.552 2.248 1.600) 2.814 3.103 ( -2.250 -3.206 1.835) 4.326 3.103 ( -2.250 3.206 1.835) 4.326 3.123 ( -0.453 -0.692 0.861) 1.194 3.123 ( -0.453 0.692 0.861) 1.194 3.159 ( -0.936 -3.540 2.461) 4.411 3.159 ( -0.936 3.540 2.461) 4.411 3.195 ( 1.054 -2.667 0.121) 2.870 3.195 ( 1.054 2.667 0.121) 2.870 3.274 ( 0.417 -1.309 4.926) 5.114 3.274 ( 0.418 1.309 4.926) 5.114 3.306 ( -0.645 -3.012 2.649) 4.063 3.306 ( -0.645 3.012 2.650) 4.063 3.359 ( -1.205 -2.000 2.682) 3.556 3.359 ( -1.205 2.000 2.682) 3.556 3.395 ( -0.272 -1.176 2.082) 2.407 3.395 ( -0.272 1.176 2.082) 2.407 3.565 ( 0.506 -5.363 -5.017) 7.362 3.565 ( 0.506 5.363 -5.017) 7.362 3.567 ( 0.861 -1.384 -1.329) 2.104 3.567 ( 0.861 1.384 -1.329) 2.104 3.609 ( -0.685 -0.777 2.215) 2.445 3.609 ( -0.685 0.777 2.215) 2.445 3.670 ( 0.064 -0.488 -0.119) 0.507 3.670 ( 0.064 0.488 -0.119) 0.507 3.694 ( 0.834 -1.499 -2.719) 3.215 3.694 ( 0.834 1.499 -2.719) 3.215 3.747 ( 0.214 -1.603 -0.579) 1.718 3.747 ( 0.214 1.603 -0.579) 1.718 3.785 ( 0.229 -0.777 -2.842) 2.955 3.785 ( 0.229 0.777 -2.842) 2.955 3.820 ( -0.874 -4.408 3.352) 5.607 3.820 ( -0.874 4.408 3.352) 5.607 3.894 ( 0.337 -1.966 -1.696) 2.618 3.894 ( 0.337 1.966 -1.696) 2.618 3.935 ( -0.072 -2.050 0.145) 2.056 3.935 ( -0.072 2.050 0.145) 2.056 3.959 ( 0.299 -0.989 -1.955) 2.211 3.959 ( 0.299 0.989 -1.955) 2.211 4.023 ( -0.057 -1.225 1.196) 1.713 4.023 ( -0.057 1.225 1.196) 1.713 4.057 ( -0.296 -0.923 1.519) 1.802 4.057 ( -0.296 0.923 1.519) 1.802 4.120 ( -0.352 -2.922 2.911) 4.140 4.120 ( -0.352 2.922 2.911) 4.140 4.144 ( -0.466 -2.241 3.743) 4.387 4.144 ( -0.466 2.241 3.743) 4.387 4.165 ( -0.030 -1.103 -0.305) 1.145 4.165 ( -0.030 1.103 -0.305) 1.145 4.207 ( 0.129 -1.184 -0.802) 1.436 4.207 ( 0.129 1.184 -0.802) 1.436 4.243 ( 0.452 -0.790 -0.239) 0.941 4.243 ( 0.452 0.790 -0.239) 0.941 4.267 ( 0.394 -1.368 -2.315) 2.717 4.267 ( 0.394 1.368 -2.315) 2.717 4.316 ( 0.340 -1.179 -2.621) 2.894 4.316 ( 0.340 1.179 -2.621) 2.894 4.343 ( 0.216 -1.288 -1.596) 2.062 4.343 ( 0.216 1.288 -1.596) 2.062 4.372 ( 0.467 -4.149 -2.468) 4.850 4.372 ( 0.467 4.149 -2.468) 4.850 4.437 ( -0.175 -1.782 -0.412) 1.838 4.437 ( -0.175 1.782 -0.412) 1.838 4.488 ( 0.238 -0.703 -1.437) 1.617 4.488 ( 0.238 0.703 -1.437) 1.617 4.607 ( 0.677 -1.309 -4.486) 4.722 4.607 ( 0.677 1.309 -4.486) 4.722 ======================= Grid point 39 (21/42) ======================= q-point: (-0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -3.185 -13.999 6.537) 15.775 0.695 ( -3.185 13.999 6.537) 15.775 0.872 ( -1.691 -21.055 -2.454) 21.265 0.872 ( -1.691 21.055 -2.454) 21.265 1.150 ( 3.559 -11.708 -2.572) 12.504 1.150 ( 3.559 11.708 -2.572) 12.504 1.340 ( 3.205 -7.393 8.145) 11.457 1.340 ( 3.205 7.393 8.145) 11.457 1.518 ( -0.595 -6.777 8.251) 10.694 1.518 ( -0.595 6.777 8.251) 10.694 1.556 ( -1.644 -7.509 0.757) 7.724 1.556 ( -1.644 7.509 0.757) 7.724 1.594 ( -2.338 -8.638 2.742) 9.360 1.594 ( -2.338 8.638 2.742) 9.360 1.674 ( -1.257 -1.566 0.155) 2.013 1.674 ( -1.257 1.566 0.155) 2.014 1.694 ( -0.840 -1.806 -3.116) 3.698 1.694 ( -0.840 1.806 -3.116) 3.698 1.778 ( -2.160 -3.068 -1.365) 3.993 1.778 ( -2.160 3.068 -1.365) 3.993 1.812 ( 1.462 -1.506 -6.407) 6.742 1.812 ( 1.462 1.506 -6.407) 6.742 1.866 ( -0.720 -2.387 1.259) 2.793 1.866 ( -0.720 2.387 1.259) 2.793 1.943 ( 0.417 -2.686 0.607) 2.786 1.943 ( 0.417 2.686 0.607) 2.786 2.033 ( 0.176 -1.528 -8.301) 8.442 2.033 ( 0.176 1.528 -8.301) 8.442 2.068 ( -0.464 -4.833 1.217) 5.005 2.068 ( -0.464 4.833 1.217) 5.005 2.093 ( 1.120 -0.383 0.304) 1.222 2.093 ( 1.120 0.383 0.304) 1.222 2.174 ( 0.089 -1.888 -1.959) 2.722 2.174 ( 0.089 1.888 -1.959) 2.722 2.199 ( -0.597 -1.295 5.249) 5.440 2.199 ( -0.597 1.295 5.249) 5.440 2.257 ( -0.450 -2.880 0.880) 3.044 2.257 ( -0.450 2.880 0.880) 3.044 2.332 ( -1.107 -6.285 4.809) 7.991 2.332 ( -1.107 6.285 4.809) 7.991 2.360 ( 2.020 -7.028 1.947) 7.567 2.360 ( 2.020 7.028 1.947) 7.567 2.383 ( 0.664 -3.231 2.793) 4.323 2.383 ( 0.664 3.232 2.793) 4.323 2.407 ( 2.126 -0.748 1.026) 2.476 2.407 ( 2.126 0.748 1.026) 2.476 2.480 ( 0.647 -5.145 0.194) 5.190 2.480 ( 0.647 5.145 0.194) 5.190 2.510 ( -1.100 -1.179 -1.993) 2.563 2.510 ( -1.100 1.179 -1.993) 2.563 2.527 ( -0.245 -2.067 -5.213) 5.613 2.527 ( -0.245 2.067 -5.213) 5.613 2.621 ( 2.745 -2.143 -0.419) 3.508 2.621 ( 2.745 2.143 -0.419) 3.508 2.676 ( 0.536 -0.888 -1.852) 2.122 2.676 ( 0.536 0.888 -1.852) 2.122 2.706 ( 0.678 -1.052 -0.064) 1.253 2.706 ( 0.678 1.052 -0.064) 1.253 2.730 ( 0.509 -0.800 -0.218) 0.973 2.730 ( 0.509 0.800 -0.218) 0.973 2.785 ( 1.663 -1.925 0.643) 2.624 2.785 ( 1.663 1.925 0.643) 2.624 2.827 ( -0.305 -1.208 -1.430) 1.896 2.827 ( -0.305 1.208 -1.430) 1.896 2.884 ( 1.178 -0.583 0.485) 1.401 2.884 ( 1.178 0.583 0.485) 1.401 2.901 ( -0.714 -1.411 -0.478) 1.652 2.901 ( -0.714 1.411 -0.478) 1.652 2.932 ( 0.390 -3.267 -1.555) 3.639 2.932 ( 0.390 3.267 -1.555) 3.639 2.959 ( -0.335 -1.585 -0.996) 1.901 2.959 ( -0.335 1.585 -0.996) 1.901 2.982 ( -4.725 -2.449 0.015) 5.322 2.982 ( -4.725 2.449 0.015) 5.322 3.046 ( -1.077 -1.175 0.762) 1.767 3.046 ( -1.077 1.175 0.762) 1.767 3.052 ( 0.207 -0.876 -0.855) 1.242 3.052 ( 0.207 0.876 -0.855) 1.242 3.089 ( -0.681 -1.431 0.759) 1.757 3.089 ( -0.681 1.431 0.759) 1.757 3.116 ( -0.443 -0.762 1.646) 1.867 3.116 ( -0.443 0.762 1.646) 1.867 3.145 ( -1.473 -1.855 2.941) 3.776 3.145 ( -1.473 1.855 2.941) 3.776 3.214 ( 0.534 -3.655 0.982) 3.823 3.214 ( 0.534 3.655 0.982) 3.823 3.278 ( -1.419 -2.785 4.496) 5.476 3.278 ( -1.419 2.785 4.496) 5.476 3.318 ( 0.654 -2.734 2.875) 4.021 3.318 ( 0.654 2.734 2.875) 4.021 3.343 ( -0.882 -0.529 2.568) 2.767 3.343 ( -0.882 0.529 2.568) 2.767 3.400 ( 0.009 -1.115 1.880) 2.186 3.400 ( 0.009 1.115 1.880) 2.186 3.559 ( 0.492 -3.820 -5.054) 6.354 3.559 ( 0.492 3.820 -5.054) 6.354 3.576 ( 0.527 -1.690 -0.980) 2.023 3.576 ( 0.527 1.690 -0.980) 2.023 3.615 ( 0.351 -0.892 2.896) 3.051 3.615 ( 0.351 0.892 2.896) 3.051 3.668 ( -0.253 -1.174 0.063) 1.203 3.668 ( -0.253 1.174 0.063) 1.203 3.699 ( 0.511 -2.326 -3.315) 4.082 3.699 ( 0.511 2.326 -3.315) 4.082 3.752 ( 0.537 -1.623 -0.732) 1.859 3.752 ( 0.537 1.623 -0.732) 1.859 3.776 ( -0.278 -0.480 -2.735) 2.791 3.776 ( -0.278 0.480 -2.735) 2.791 3.817 ( -0.413 -4.848 3.094) 5.766 3.817 ( -0.413 4.848 3.094) 5.766 3.892 ( 0.000 -1.929 -1.461) 2.420 3.892 ( 0.000 1.929 -1.461) 2.420 3.935 ( 0.113 -1.909 -0.342) 1.942 3.935 ( 0.113 1.909 -0.342) 1.942 3.958 ( 0.241 -1.766 -1.643) 2.424 3.958 ( 0.241 1.766 -1.643) 2.424 4.025 ( -0.131 -1.269 1.081) 1.672 4.025 ( -0.131 1.269 1.081) 1.672 4.058 ( -0.180 -1.075 1.857) 2.153 4.058 ( -0.180 1.075 1.857) 2.153 4.123 ( -0.380 -2.622 2.972) 3.981 4.123 ( -0.380 2.622 2.972) 3.981 4.148 ( -0.380 -2.255 3.570) 4.240 4.148 ( -0.380 2.255 3.570) 4.240 4.165 ( 0.066 -1.398 -0.399) 1.455 4.165 ( 0.066 1.398 -0.399) 1.455 4.208 ( 0.232 -0.469 -0.880) 1.024 4.208 ( 0.232 0.469 -0.880) 1.024 4.253 ( 0.555 -1.598 -0.259) 1.711 4.253 ( 0.555 1.598 -0.259) 1.711 4.269 ( 0.587 -1.054 -2.362) 2.652 4.269 ( 0.587 1.054 -2.362) 2.652 4.315 ( 0.409 -1.401 -2.622) 3.001 4.315 ( 0.409 1.401 -2.622) 3.001 4.341 ( 0.120 -0.985 -1.676) 1.948 4.341 ( 0.120 0.985 -1.676) 1.948 4.373 ( 0.438 -3.804 -2.242) 4.437 4.373 ( 0.438 3.804 -2.242) 4.437 4.429 ( -0.417 -1.406 -0.457) 1.536 4.429 ( -0.417 1.406 -0.457) 1.536 4.488 ( 0.244 -0.958 -1.461) 1.764 4.488 ( 0.244 0.958 -1.461) 1.764 4.606 ( 0.725 -1.243 -4.494) 4.719 4.606 ( 0.725 1.243 -4.494) 4.719 ======================= Grid point 45 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -1.674 0.000 19.376) 19.449 0.909 ( -2.739 0.000 24.970) 25.119 1.140 ( -6.662 0.000 24.877) 25.754 1.175 ( -2.616 0.000 8.080) 8.492 1.237 ( 1.156 0.000 -4.892) 5.027 1.264 ( -1.543 0.000 1.239) 1.979 1.286 ( 1.161 0.000 -5.105) 5.235 1.310 ( 3.110 0.000 4.128) 5.168 1.336 ( 1.775 0.000 -10.920) 11.064 1.361 ( -2.940 0.000 8.856) 9.331 1.414 ( 0.213 0.000 3.553) 3.559 1.460 ( 1.613 0.000 -5.685) 5.909 1.476 ( -1.176 0.000 2.684) 2.930 1.557 ( 2.867 0.000 0.677) 2.946 1.563 ( -4.397 0.000 -1.869) 4.778 1.629 ( 5.174 0.000 -1.642) 5.428 1.705 ( 0.344 0.000 1.832) 1.864 1.739 ( -2.903 0.000 0.311) 2.920 1.782 ( 1.237 0.000 -3.652) 3.855 1.803 ( 2.180 0.000 -11.463) 11.669 1.832 ( -0.636 0.000 -2.089) 2.184 1.835 ( 1.325 0.000 -8.562) 8.664 1.915 ( 2.319 0.000 -0.034) 2.319 1.965 ( -0.522 0.000 7.121) 7.140 1.970 ( 0.703 0.000 -3.819) 3.883 1.993 ( 2.505 0.000 1.936) 3.166 1.995 ( -3.074 0.000 0.135) 3.077 2.028 ( -0.822 0.000 -3.418) 3.516 2.077 ( -1.257 0.000 -5.765) 5.901 2.094 ( -1.357 0.000 8.747) 8.852 2.112 ( -0.125 0.000 -2.455) 2.458 2.137 ( -1.235 0.000 5.653) 5.786 2.151 ( 0.549 0.000 -8.490) 8.508 2.175 ( 1.528 0.000 1.048) 1.853 2.196 ( 0.371 0.000 -2.390) 2.419 2.225 ( 0.479 0.000 -1.617) 1.686 2.240 ( -1.602 0.000 2.363) 2.855 2.251 ( 1.987 0.000 -2.589) 3.264 2.309 ( 1.236 0.000 -0.156) 1.246 2.330 ( 1.333 0.000 -1.782) 2.226 2.339 ( -0.423 0.000 1.933) 1.979 2.368 ( -2.669 0.000 4.785) 5.479 2.397 ( -0.557 0.000 -1.494) 1.594 2.404 ( 1.567 0.000 2.208) 2.708 2.438 ( -0.087 0.000 1.571) 1.573 2.475 ( 0.033 0.000 -5.290) 5.290 2.489 ( -0.444 0.000 -2.232) 2.275 2.493 ( 1.611 0.000 -1.684) 2.330 2.514 ( 0.221 0.000 -1.161) 1.182 2.534 ( 0.039 0.000 0.045) 0.060 2.576 ( -1.953 0.000 1.589) 2.518 2.589 ( -5.614 0.000 -2.508) 6.148 2.601 ( -1.111 0.000 1.596) 1.945 2.639 ( 0.800 0.000 -2.549) 2.671 2.646 ( 0.602 0.000 -1.628) 1.736 2.673 ( -3.694 0.000 -3.298) 4.952 2.699 ( 1.251 0.000 -0.796) 1.483 2.714 ( 3.110 0.000 -0.338) 3.129 2.748 ( -2.872 0.000 -0.227) 2.881 2.752 ( 1.977 0.000 -0.815) 2.138 2.753 ( -1.101 0.000 -3.017) 3.212 2.786 ( 2.076 0.000 -0.051) 2.076 2.799 ( -0.177 0.000 -1.533) 1.543 2.822 ( 3.128 0.000 -6.726) 7.418 2.830 ( 1.067 0.000 -0.257) 1.097 2.854 ( 0.083 0.000 0.603) 0.608 2.883 ( 2.660 0.000 1.018) 2.848 2.884 ( -1.710 0.000 -5.198) 5.472 2.919 ( -0.433 0.000 1.355) 1.422 2.945 ( 2.438 0.000 0.085) 2.440 2.948 ( -0.660 0.000 2.066) 2.169 2.971 ( 0.993 0.000 1.563) 1.852 3.017 ( 1.021 0.000 -0.170) 1.035 3.023 ( 0.707 0.000 -0.980) 1.209 3.048 ( 3.038 0.000 0.634) 3.103 3.056 ( -1.917 0.000 4.555) 4.942 3.072 ( 0.359 0.000 3.918) 3.935 3.084 ( -0.610 0.000 -1.920) 2.014 3.121 ( -0.915 0.000 0.262) 0.952 3.124 ( 0.092 0.000 4.713) 4.714 3.160 ( 0.049 0.000 2.253) 2.254 3.172 ( -1.248 0.000 8.266) 8.360 3.209 ( -0.797 0.000 -2.766) 2.879 3.219 ( 0.064 0.000 -1.183) 1.185 3.248 ( -1.277 0.000 1.468) 1.946 3.261 ( -1.074 0.000 -5.607) 5.709 3.267 ( -0.365 0.000 -0.501) 0.620 3.312 ( 0.189 0.000 -0.570) 0.601 3.315 ( -0.686 0.000 5.995) 6.034 3.382 ( -2.073 0.000 2.000) 2.880 3.403 ( -0.136 0.000 6.760) 6.761 3.446 ( -1.041 0.000 -0.691) 1.249 3.469 ( -0.191 0.000 2.211) 2.219 3.473 ( 1.120 0.000 -5.929) 6.034 3.475 ( -0.073 0.000 1.176) 1.178 3.483 ( -0.348 0.000 1.701) 1.736 3.533 ( 0.999 0.000 -3.390) 3.534 3.567 ( 1.318 0.000 -0.943) 1.621 3.580 ( -0.706 0.000 5.081) 5.130 3.616 ( -0.011 0.000 3.165) 3.165 3.632 ( -0.910 0.000 6.316) 6.381 3.657 ( -0.798 0.000 4.455) 4.526 3.676 ( 0.161 0.000 -1.457) 1.466 3.701 ( -0.183 0.000 2.339) 2.346 3.731 ( 0.644 0.000 -5.554) 5.591 3.737 ( 1.345 0.000 -3.909) 4.134 3.750 ( 0.103 0.000 -0.478) 0.489 3.751 ( -0.237 0.000 0.306) 0.387 3.756 ( -0.400 0.000 0.478) 0.623 3.761 ( 0.808 0.000 -1.911) 2.075 3.779 ( -0.031 0.000 -1.200) 1.201 3.814 ( 0.658 0.000 -1.761) 1.880 3.851 ( 0.219 0.000 -0.090) 0.237 3.883 ( 1.465 0.000 -3.090) 3.420 3.906 ( -0.936 0.000 -3.374) 3.502 3.911 ( -1.279 0.000 3.963) 4.164 3.990 ( 0.328 0.000 -1.755) 1.786 4.026 ( -0.018 0.000 0.433) 0.433 4.032 ( -0.068 0.000 -2.321) 2.322 4.079 ( -1.040 0.000 2.028) 2.279 4.084 ( -0.025 0.000 0.665) 0.665 4.105 ( 0.543 0.000 1.963) 2.037 4.115 ( 0.329 0.000 -1.124) 1.171 4.151 ( -0.472 0.000 -0.053) 0.475 4.152 ( 0.336 0.000 -0.064) 0.342 4.198 ( -0.185 0.000 1.297) 1.310 4.205 ( 0.223 0.000 -2.599) 2.609 4.207 ( -0.516 0.000 2.667) 2.716 4.211 ( -0.058 0.000 0.139) 0.151 4.227 ( 0.075 0.000 -0.823) 0.826 4.227 ( 0.348 0.000 -1.493) 1.533 4.280 ( 0.330 0.000 -1.715) 1.746 4.282 ( 0.101 0.000 -1.748) 1.751 4.333 ( 0.383 0.000 -0.174) 0.420 4.350 ( 0.520 0.000 -4.343) 4.374 4.385 ( 0.714 0.000 -3.897) 3.962 4.390 ( 0.870 0.000 -5.566) 5.633 4.434 ( -0.114 0.000 0.933) 0.940 4.450 ( 0.063 0.000 -0.149) 0.162 4.457 ( 0.828 0.000 -4.387) 4.464 4.475 ( -1.286 0.000 2.005) 2.382 4.540 ( -0.120 0.000 -2.843) 2.846 4.554 ( 0.503 0.000 -1.035) 1.151 4.568 ( 1.069 0.000 -0.197) 1.087 ======================= Grid point 46 (23/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -1.103 0.000 16.673) 16.710 0.954 ( -0.885 0.000 24.515) 24.531 1.061 ( -8.116 0.000 20.916) 22.435 1.123 ( -5.605 0.000 12.261) 13.482 1.236 ( 1.093 0.000 -9.409) 9.472 1.272 ( 1.509 0.000 -0.083) 1.512 1.286 ( 0.482 0.000 -5.412) 5.434 1.314 ( 0.105 0.000 -7.587) 7.588 1.342 ( 2.159 0.000 -9.458) 9.702 1.370 ( -2.523 0.000 5.544) 6.091 1.432 ( -2.311 0.000 -6.059) 6.484 1.434 ( 1.508 0.000 20.260) 20.316 1.503 ( 0.796 0.000 5.237) 5.297 1.525 ( 0.689 0.000 -2.531) 2.623 1.618 ( 2.471 0.000 0.288) 2.488 1.690 ( -1.198 0.000 0.818) 1.450 1.713 ( 3.640 0.000 -0.902) 3.750 1.734 ( 1.675 0.000 -0.152) 1.682 1.804 ( 1.239 0.000 0.979) 1.579 1.815 ( 0.086 0.000 -3.449) 3.450 1.818 ( 1.405 0.000 -7.513) 7.643 1.846 ( 2.662 0.000 -7.028) 7.516 1.924 ( -1.904 0.000 1.085) 2.191 1.954 ( 0.036 0.000 -0.230) 0.233 1.961 ( -0.695 0.000 -3.146) 3.222 1.980 ( 2.192 0.000 -3.785) 4.374 1.995 ( -2.978 0.000 4.133) 5.094 2.021 ( -2.132 0.000 -1.921) 2.870 2.073 ( 3.110 0.000 0.783) 3.207 2.078 ( -2.440 0.000 7.646) 8.026 2.080 ( -1.636 0.000 -2.785) 3.230 2.119 ( -2.133 0.000 4.129) 4.648 2.157 ( 3.402 0.000 -7.385) 8.131 2.209 ( 1.258 0.000 -0.616) 1.400 2.210 ( -0.392 0.000 -0.425) 0.578 2.225 ( 1.956 0.000 -1.616) 2.537 2.244 ( 1.822 0.000 -1.675) 2.475 2.259 ( -1.288 0.000 -1.433) 1.927 2.287 ( -0.755 0.000 -3.149) 3.238 2.318 ( -2.899 0.000 1.457) 3.245 2.327 ( -1.354 0.000 -0.437) 1.423 2.354 ( 0.155 0.000 2.410) 2.414 2.397 ( -3.197 0.000 2.660) 4.159 2.421 ( 0.497 0.000 -3.260) 3.298 2.422 ( -3.604 0.000 -0.590) 3.652 2.442 ( -0.678 0.000 -4.718) 4.766 2.474 ( -1.203 0.000 -2.536) 2.806 2.503 ( -0.063 0.000 3.436) 3.437 2.508 ( 0.408 0.000 -0.469) 0.622 2.513 ( 2.221 0.000 2.251) 3.162 2.564 ( 4.215 0.000 -1.824) 4.592 2.569 ( 0.243 0.000 2.721) 2.731 2.611 ( -1.815 0.000 -5.266) 5.570 2.613 ( -0.338 0.000 -1.956) 1.985 2.629 ( 1.273 0.000 -2.263) 2.597 2.676 ( 3.343 0.000 -3.841) 5.093 2.689 ( -1.721 0.000 -0.683) 1.851 2.742 ( 1.140 0.000 1.792) 2.124 2.743 ( 0.122 0.000 -2.536) 2.539 2.766 ( 0.021 0.000 -1.038) 1.038 2.779 ( -0.755 0.000 0.522) 0.918 2.794 ( 2.833 0.000 0.677) 2.912 2.824 ( -0.266 0.000 1.151) 1.181 2.832 ( 2.172 0.000 -1.402) 2.585 2.835 ( -0.366 0.000 -2.948) 2.970 2.857 ( 1.746 0.000 -5.776) 6.034 2.881 ( -0.073 0.000 0.963) 0.966 2.908 ( 0.560 0.000 -1.281) 1.398 2.921 ( 0.476 0.000 1.099) 1.197 2.931 ( -1.700 0.000 1.221) 2.093 2.976 ( 1.107 0.000 -1.983) 2.271 3.001 ( 0.696 0.000 -0.843) 1.093 3.006 ( -1.796 0.000 -0.388) 1.837 3.026 ( 0.098 0.000 2.935) 2.937 3.045 ( -0.400 0.000 2.738) 2.767 3.055 ( -1.005 0.000 -1.667) 1.947 3.087 ( 0.098 0.000 5.431) 5.432 3.096 ( 0.575 0.000 3.730) 3.774 3.116 ( -0.126 0.000 -1.240) 1.247 3.122 ( -1.875 0.000 0.261) 1.893 3.160 ( -0.410 0.000 1.469) 1.525 3.176 ( -1.158 0.000 8.436) 8.515 3.193 ( 1.716 0.000 -4.933) 5.223 3.209 ( -0.950 0.000 0.148) 0.962 3.238 ( -0.129 0.000 2.724) 2.727 3.251 ( 1.201 0.000 -2.719) 2.972 3.260 ( -0.777 0.000 3.147) 3.242 3.303 ( -0.831 0.000 2.092) 2.251 3.332 ( 0.914 0.000 -0.296) 0.961 3.350 ( -1.607 0.000 1.872) 2.467 3.413 ( -0.598 0.000 4.793) 4.830 3.423 ( -0.884 0.000 -1.296) 1.569 3.469 ( 0.210 0.000 -4.531) 4.535 3.470 ( -0.324 0.000 2.314) 2.337 3.481 ( 0.062 0.000 0.494) 0.498 3.489 ( 0.497 0.000 2.925) 2.966 3.543 ( 0.786 0.000 -2.854) 2.960 3.579 ( 0.331 0.000 -1.270) 1.313 3.583 ( -0.587 0.000 4.494) 4.532 3.632 ( -1.148 0.000 5.973) 6.083 3.635 ( 0.584 0.000 2.434) 2.503 3.655 ( -0.851 0.000 4.753) 4.829 3.674 ( 0.205 0.000 -0.841) 0.865 3.697 ( -0.786 0.000 1.382) 1.590 3.727 ( 0.677 0.000 -5.960) 5.998 3.744 ( 0.521 0.000 -3.756) 3.792 3.748 ( -0.066 0.000 -1.212) 1.213 3.751 ( 0.263 0.000 1.233) 1.261 3.759 ( 0.393 0.000 -0.583) 0.703 3.765 ( 0.276 0.000 -2.232) 2.248 3.778 ( 0.252 0.000 -0.609) 0.659 3.822 ( 0.639 0.000 -0.952) 1.147 3.850 ( -0.275 0.000 -0.234) 0.361 3.878 ( -0.386 0.000 -3.571) 3.591 3.894 ( -1.594 0.000 3.814) 4.134 3.909 ( 1.730 0.000 -2.248) 2.837 3.989 ( 0.284 0.000 -2.295) 2.313 4.027 ( 0.034 0.000 0.308) 0.310 4.028 ( 0.483 0.000 -2.371) 2.419 4.071 ( -0.722 0.000 3.196) 3.277 4.083 ( -0.273 0.000 1.003) 1.040 4.115 ( -0.004 0.000 -1.143) 1.143 4.118 ( 0.161 0.000 0.495) 0.521 4.148 ( 0.301 0.000 0.669) 0.733 4.156 ( 0.200 0.000 -0.803) 0.828 4.196 ( -0.273 0.000 1.111) 1.144 4.202 ( -0.745 0.000 3.058) 3.148 4.205 ( 0.406 0.000 -1.219) 1.285 4.214 ( 0.138 0.000 -0.436) 0.458 4.225 ( -0.020 0.000 -0.146) 0.147 4.227 ( 0.132 0.000 -1.810) 1.815 4.280 ( 0.220 0.000 -1.617) 1.632 4.283 ( 0.582 0.000 -1.957) 2.041 4.336 ( -0.031 0.000 -0.222) 0.225 4.345 ( 0.424 0.000 -4.079) 4.101 4.387 ( 0.705 0.000 -4.113) 4.173 4.394 ( 1.240 0.000 -5.349) 5.491 4.429 ( -0.514 0.000 1.445) 1.534 4.450 ( -0.027 0.000 0.189) 0.191 4.455 ( 0.545 0.000 -5.825) 5.851 4.478 ( 0.498 0.000 2.265) 2.319 4.532 ( 0.071 0.000 -1.523) 1.524 4.557 ( 0.280 0.000 -1.713) 1.735 4.571 ( -0.603 0.000 -0.679) 0.908 ======================= Grid point 47 (24/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -4.430 0.000 15.729) 16.342 0.966 ( -6.140 0.000 22.308) 23.137 1.036 ( -0.907 0.000 21.825) 21.844 1.109 ( 0.329 0.000 15.491) 15.495 1.221 ( 0.653 0.000 -10.854) 10.874 1.281 ( 0.936 0.000 -4.490) 4.586 1.282 ( -0.366 0.000 -4.266) 4.282 1.304 ( 1.289 0.000 -3.816) 4.028 1.351 ( 1.396 0.000 -10.528) 10.620 1.363 ( 0.239 0.000 3.205) 3.214 1.395 ( 0.909 0.000 -4.789) 4.874 1.453 ( -6.287 0.000 19.436) 20.427 1.523 ( -1.173 0.000 6.742) 6.843 1.538 ( 1.645 0.000 -4.705) 4.984 1.628 ( -1.527 0.000 0.285) 1.553 1.685 ( 0.403 0.000 -0.052) 0.406 1.731 ( -1.152 0.000 -1.245) 1.697 1.785 ( 3.613 0.000 0.026) 3.613 1.792 ( -1.258 0.000 -1.630) 2.059 1.820 ( 1.762 0.000 -5.038) 5.337 1.838 ( 0.896 0.000 0.862) 1.243 1.851 ( -0.368 0.000 -5.044) 5.057 1.893 ( -1.270 0.000 -0.043) 1.271 1.923 ( -3.723 0.000 1.898) 4.179 1.958 ( 0.522 0.000 -5.324) 5.349 1.961 ( 0.274 0.000 -3.263) 3.275 2.021 ( 0.246 0.000 5.881) 5.886 2.024 ( 3.280 0.000 -1.978) 3.830 2.054 ( 0.611 0.000 2.282) 2.362 2.075 ( 1.210 0.000 4.271) 4.439 2.110 ( 1.432 0.000 -4.835) 5.043 2.111 ( 0.002 0.000 3.038) 3.038 2.190 ( -1.867 0.000 -2.013) 2.746 2.211 ( -2.896 0.000 -0.418) 2.926 2.213 ( 0.701 0.000 -1.758) 1.892 2.230 ( 1.360 0.000 0.116) 1.365 2.231 ( -1.156 0.000 0.110) 1.162 2.258 ( -1.972 0.000 4.600) 5.005 2.265 ( 2.412 0.000 -1.098) 2.650 2.285 ( -2.812 0.000 -1.004) 2.986 2.306 ( 3.308 0.000 -5.699) 6.589 2.367 ( 1.096 0.000 -0.125) 1.103 2.374 ( -0.140 0.000 0.966) 0.976 2.386 ( -0.314 0.000 -1.513) 1.545 2.393 ( -0.573 0.000 2.129) 2.204 2.412 ( 0.116 0.000 -7.888) 7.888 2.489 ( 3.827 0.000 -4.040) 5.565 2.518 ( -0.525 0.000 -2.543) 2.597 2.520 ( -0.528 0.000 3.771) 3.808 2.550 ( 0.101 0.000 -2.944) 2.946 2.568 ( -2.124 0.000 -5.138) 5.559 2.607 ( 3.294 0.000 0.481) 3.329 2.616 ( 2.873 0.000 1.388) 3.191 2.627 ( 3.256 0.000 -1.347) 3.523 2.668 ( 2.042 0.000 -0.742) 2.173 2.681 ( 0.802 0.000 -0.978) 1.265 2.707 ( 1.664 0.000 -4.456) 4.757 2.727 ( -2.035 0.000 -4.114) 4.590 2.741 ( -1.273 0.000 0.871) 1.542 2.773 ( 2.868 0.000 -0.651) 2.941 2.787 ( 0.899 0.000 1.142) 1.453 2.796 ( -2.919 0.000 1.622) 3.339 2.829 ( -1.784 0.000 4.503) 4.843 2.830 ( -1.068 0.000 -1.776) 2.073 2.836 ( 0.229 0.000 -5.222) 5.227 2.859 ( 1.353 0.000 1.051) 1.713 2.860 ( 0.699 0.000 -2.311) 2.415 2.900 ( -2.646 0.000 -0.298) 2.663 2.920 ( 0.461 0.000 -2.288) 2.334 2.943 ( -4.401 0.000 -0.240) 4.408 2.950 ( 2.330 0.000 0.159) 2.336 2.981 ( -0.916 0.000 1.862) 2.075 2.994 ( 0.066 0.000 -3.446) 3.446 3.025 ( -2.394 0.000 2.111) 3.192 3.036 ( -0.806 0.000 -0.766) 1.112 3.042 ( -0.059 0.000 -0.573) 0.576 3.080 ( -2.038 0.000 3.381) 3.948 3.098 ( -0.506 0.000 3.861) 3.894 3.112 ( -0.630 0.000 5.096) 5.135 3.127 ( 1.262 0.000 0.377) 1.317 3.158 ( -0.318 0.000 0.565) 0.648 3.177 ( -1.136 0.000 6.246) 6.348 3.200 ( 0.178 0.000 1.166) 1.179 3.207 ( 0.337 0.000 1.106) 1.157 3.259 ( 0.769 0.000 1.220) 1.442 3.263 ( -0.239 0.000 6.731) 6.735 3.279 ( 3.029 0.000 -6.435) 7.113 3.299 ( -0.099 0.000 -0.742) 0.749 3.325 ( -0.566 0.000 -0.074) 0.570 3.351 ( -0.049 0.000 3.909) 3.910 3.416 ( -0.357 0.000 2.785) 2.808 3.418 ( 0.848 0.000 -0.318) 0.906 3.462 ( -0.061 0.000 -1.066) 1.068 3.470 ( -0.402 0.000 1.527) 1.579 3.486 ( 0.648 0.000 -2.679) 2.756 3.498 ( -0.559 0.000 2.944) 2.996 3.537 ( -0.178 0.000 -3.212) 3.217 3.575 ( -0.300 0.000 -2.031) 2.053 3.584 ( -0.744 0.000 4.515) 4.576 3.628 ( -1.168 0.000 6.187) 6.296 3.639 ( -0.640 0.000 1.672) 1.790 3.655 ( -0.684 0.000 4.573) 4.624 3.677 ( 0.002 0.000 -0.120) 0.120 3.690 ( -0.431 0.000 2.487) 2.524 3.723 ( 0.826 0.000 -4.074) 4.157 3.737 ( 0.118 0.000 -4.425) 4.427 3.743 ( 0.308 0.000 -2.828) 2.844 3.756 ( -0.364 0.000 0.635) 0.732 3.762 ( 0.109 0.000 -2.019) 2.022 3.765 ( 0.667 0.000 -0.585) 0.887 3.781 ( 0.252 0.000 -0.670) 0.716 3.820 ( -0.630 0.000 -0.912) 1.108 3.844 ( -0.133 0.000 -0.378) 0.401 3.867 ( 0.330 0.000 -3.411) 3.427 3.894 ( 0.358 0.000 4.055) 4.071 3.930 ( 1.110 0.000 -2.259) 2.517 3.987 ( 0.277 0.000 -2.589) 2.604 4.028 ( -0.047 0.000 0.082) 0.094 4.034 ( 0.852 0.000 -2.430) 2.575 4.073 ( -0.334 0.000 4.610) 4.622 4.080 ( -0.185 0.000 0.179) 0.258 4.111 ( -0.005 0.000 -0.622) 0.622 4.116 ( -0.266 0.000 -0.374) 0.458 4.153 ( -0.192 0.000 -0.771) 0.794 4.157 ( 0.155 0.000 0.719) 0.736 4.195 ( -0.643 0.000 2.642) 2.719 4.196 ( -0.187 0.000 1.368) 1.381 4.209 ( 0.430 0.000 -1.851) 1.900 4.220 ( 0.410 0.000 -0.056) 0.414 4.224 ( 0.125 0.000 -1.254) 1.261 4.224 ( 0.041 0.000 -0.170) 0.175 4.279 ( 0.217 0.000 -1.628) 1.643 4.288 ( 0.487 0.000 -1.951) 2.011 4.332 ( -0.299 0.000 -0.351) 0.461 4.345 ( 0.813 0.000 -3.895) 3.979 4.385 ( 0.406 0.000 -3.608) 3.631 4.399 ( 0.892 0.000 -5.302) 5.376 4.429 ( 0.012 0.000 0.900) 0.900 4.448 ( 0.898 0.000 -6.518) 6.580 4.450 ( -0.142 0.000 0.880) 0.891 4.500 ( 1.379 0.000 2.044) 2.465 4.535 ( 0.555 0.000 -0.720) 0.910 4.547 ( -1.840 0.000 -0.382) 1.880 4.555 ( 0.210 0.000 -2.476) 2.485 ======================= Grid point 48 (25/42) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -4.325 0.000 19.180) 19.662 0.916 ( -5.867 0.000 23.558) 24.278 1.123 ( 1.015 0.000 24.740) 24.761 1.166 ( 0.486 0.000 10.548) 10.560 1.217 ( 2.123 0.000 -5.890) 6.261 1.262 ( -0.144 0.000 -1.160) 1.169 1.285 ( 0.696 0.000 -4.865) 4.915 1.299 ( -2.020 0.000 2.201) 2.987 1.340 ( 1.438 0.000 -11.218) 11.310 1.383 ( 0.257 0.000 5.690) 5.696 1.408 ( -2.951 0.000 10.491) 10.899 1.426 ( 3.407 0.000 -5.285) 6.288 1.485 ( -2.323 0.000 1.451) 2.739 1.563 ( 2.971 0.000 -4.164) 5.116 1.580 ( -3.730 0.000 0.924) 3.842 1.662 ( -5.539 0.000 -0.927) 5.616 1.693 ( 0.209 0.000 1.384) 1.400 1.778 ( 0.782 0.000 -4.885) 4.947 1.794 ( -2.235 0.000 -2.964) 3.712 1.815 ( 0.839 0.000 -9.866) 9.902 1.844 ( -0.178 0.000 -0.206) 0.272 1.853 ( -1.618 0.000 -5.255) 5.498 1.883 ( 0.584 0.000 -0.629) 0.858 1.909 ( 4.846 0.000 3.471) 5.961 1.958 ( -0.823 0.000 5.692) 5.752 1.963 ( 1.437 0.000 -5.198) 5.393 2.038 ( -1.539 0.000 0.076) 1.540 2.061 ( 1.819 0.000 4.619) 4.964 2.087 ( -0.641 0.000 -2.663) 2.739 2.100 ( 0.162 0.000 -2.631) 2.636 2.105 ( 0.234 0.000 -2.596) 2.607 2.126 ( 0.375 0.000 7.004) 7.014 2.164 ( -0.122 0.000 -3.026) 3.029 2.166 ( -0.698 0.000 2.448) 2.545 2.200 ( -0.257 0.000 0.050) 0.261 2.221 ( 0.054 0.000 -0.193) 0.201 2.241 ( -0.382 0.000 -2.754) 2.780 2.254 ( -0.485 0.000 0.508) 0.703 2.268 ( 1.988 0.000 0.993) 2.222 2.318 ( 2.253 0.000 2.693) 3.511 2.319 ( 0.497 0.000 -6.017) 6.037 2.369 ( 0.676 0.000 0.145) 0.692 2.379 ( 0.272 0.000 3.433) 3.444 2.422 ( 0.638 0.000 -1.124) 1.293 2.423 ( 1.637 0.000 1.979) 2.568 2.440 ( 5.874 0.000 -3.586) 6.882 2.487 ( -0.686 0.000 -3.488) 3.555 2.502 ( -2.346 0.000 -4.195) 4.807 2.518 ( 0.157 0.000 1.611) 1.618 2.537 ( -0.891 0.000 -2.648) 2.794 2.559 ( 3.540 0.000 -3.719) 5.135 2.623 ( -0.609 0.000 -0.243) 0.655 2.629 ( -1.277 0.000 -1.709) 2.134 2.675 ( 0.788 0.000 -2.750) 2.861 2.681 ( -0.693 0.000 -0.281) 0.748 2.701 ( -3.839 0.000 1.456) 4.106 2.711 ( 1.821 0.000 1.183) 2.172 2.714 ( 1.567 0.000 -2.358) 2.831 2.730 ( -2.082 0.000 -2.501) 3.255 2.734 ( 0.187 0.000 -6.710) 6.713 2.769 ( 2.207 0.000 -3.642) 4.259 2.785 ( -0.105 0.000 -0.900) 0.906 2.804 ( 0.455 0.000 -0.626) 0.774 2.840 ( -3.606 0.000 -1.033) 3.751 2.847 ( -5.872 0.000 1.321) 6.018 2.848 ( 1.122 0.000 3.942) 4.098 2.859 ( 0.123 0.000 -2.839) 2.842 2.895 ( 0.352 0.000 -0.348) 0.495 2.896 ( 3.701 0.000 0.271) 3.711 2.923 ( 1.266 0.000 -0.978) 1.600 2.957 ( -0.784 0.000 0.338) 0.853 2.959 ( -1.138 0.000 -0.449) 1.224 2.985 ( 0.533 0.000 4.286) 4.319 3.013 ( 0.351 0.000 -1.134) 1.187 3.023 ( 0.246 0.000 -2.319) 2.332 3.051 ( 0.856 0.000 1.013) 1.326 3.069 ( -0.845 0.000 4.410) 4.491 3.094 ( -0.672 0.000 1.184) 1.362 3.115 ( -0.880 0.000 6.651) 6.709 3.143 ( -0.511 0.000 -0.814) 0.961 3.147 ( -0.069 0.000 2.709) 2.710 3.173 ( -1.183 0.000 6.217) 6.328 3.214 ( 0.692 0.000 -0.000) 0.692 3.215 ( 0.200 0.000 0.300) 0.361 3.263 ( -0.662 0.000 1.443) 1.588 3.272 ( -0.402 0.000 1.616) 1.665 3.293 ( 0.527 0.000 -7.825) 7.843 3.305 ( 0.675 0.000 1.646) 1.779 3.315 ( -0.919 0.000 1.991) 2.193 3.371 ( 0.589 0.000 6.824) 6.849 3.411 ( -1.114 0.000 2.143) 2.415 3.446 ( 1.524 0.000 0.240) 1.543 3.464 ( 0.497 0.000 0.583) 0.766 3.467 ( -0.290 0.000 1.475) 1.503 3.483 ( 0.257 0.000 -4.130) 4.138 3.487 ( -1.235 0.000 1.313) 1.802 3.532 ( 0.674 0.000 -4.006) 4.062 3.558 ( -0.460 0.000 -1.554) 1.621 3.581 ( -1.078 0.000 5.094) 5.207 3.624 ( -1.477 0.000 2.246) 2.688 3.629 ( -0.834 0.000 6.534) 6.587 3.657 ( -0.606 0.000 4.320) 4.362 3.675 ( 0.138 0.000 -0.796) 0.808 3.695 ( -0.124 0.000 3.184) 3.187 3.729 ( 0.649 0.000 -4.096) 4.147 3.732 ( 1.115 0.000 -4.421) 4.560 3.744 ( 0.564 0.000 -1.253) 1.374 3.752 ( -0.157 0.000 0.228) 0.277 3.758 ( 0.149 0.000 -1.987) 1.992 3.767 ( -0.434 0.000 -0.147) 0.458 3.782 ( 0.111 0.000 -1.102) 1.107 3.810 ( 0.206 0.000 -1.706) 1.718 3.845 ( 0.336 0.000 -0.196) 0.389 3.869 ( 1.015 0.000 -3.398) 3.546 3.912 ( -0.056 0.000 4.016) 4.016 3.929 ( -0.384 0.000 -2.944) 2.969 3.987 ( 0.522 0.000 -2.041) 2.106 4.026 ( -0.145 0.000 0.257) 0.295 4.038 ( 0.261 0.000 -2.293) 2.308 4.080 ( 0.240 0.000 -0.338) 0.415 4.083 ( -0.197 0.000 4.581) 4.585 4.104 ( -0.783 0.000 -0.387) 0.874 4.112 ( 0.225 0.000 -0.475) 0.526 4.149 ( -0.060 0.000 -0.109) 0.125 4.157 ( -0.254 0.000 0.511) 0.571 4.196 ( -0.137 0.000 1.083) 1.091 4.199 ( 0.215 0.000 1.897) 1.909 4.208 ( 0.303 0.000 -2.744) 2.761 4.219 ( -0.546 0.000 1.164) 1.286 4.225 ( 0.274 0.000 -0.863) 0.906 4.227 ( 0.238 0.000 -1.281) 1.303 4.279 ( 0.322 0.000 -1.750) 1.779 4.287 ( 0.038 0.000 -1.785) 1.785 4.328 ( 0.118 0.000 -0.295) 0.318 4.350 ( 0.913 0.000 -4.131) 4.231 4.384 ( 0.621 0.000 -3.447) 3.503 4.395 ( 0.540 0.000 -5.591) 5.617 4.431 ( -0.010 0.000 0.746) 0.746 4.449 ( 0.473 0.000 -2.475) 2.520 4.452 ( 0.657 0.000 -2.004) 2.109 4.507 ( -2.317 0.000 0.427) 2.356 4.538 ( 2.004 0.000 1.113) 2.292 4.545 ( 0.784 0.000 -1.379) 1.586 4.550 ( 0.012 0.000 -2.440) 2.440 ======================= Grid point 49 (26/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -1.724 9.238 16.182) 18.712 0.758 ( -2.086 -3.494 23.363) 23.714 1.097 ( -3.042 -2.258 8.846) 9.623 1.117 ( -2.157 -10.394 5.981) 12.184 1.160 ( 0.780 -12.343 -4.162) 13.050 1.275 ( 2.713 3.013 -10.442) 11.201 1.312 ( 0.342 -5.427 -4.212) 6.879 1.356 ( 2.131 2.346 -10.038) 10.526 1.368 ( -2.719 7.209 0.154) 7.706 1.431 ( 0.614 7.611 -3.782) 8.521 1.477 ( 0.145 0.651 -1.614) 1.747 1.527 ( 3.702 -3.658 -5.076) 7.270 1.539 ( -1.476 11.221 15.800) 19.435 1.559 ( 0.292 7.937 10.880) 13.470 1.592 ( 0.033 3.683 5.118) 6.305 1.643 ( -3.202 3.774 -0.173) 4.953 1.674 ( 1.024 -2.772 -8.704) 9.192 1.721 ( -0.674 -2.519 -1.956) 3.260 1.764 ( 1.415 -5.244 -10.053) 11.427 1.773 ( 1.392 3.192 3.134) 4.685 1.807 ( -0.187 -1.794 1.683) 2.467 1.843 ( 1.968 -2.850 4.002) 5.293 1.854 ( -0.730 -2.320 -2.460) 3.460 1.891 ( 0.279 -2.716 -0.089) 2.732 1.958 ( -0.635 -1.080 -0.768) 1.470 1.986 ( -0.484 0.715 -4.599) 4.680 2.017 ( -0.165 -0.092 0.082) 0.206 2.051 ( -0.373 3.706 -0.189) 3.730 2.068 ( 0.475 1.004 0.837) 1.391 2.083 ( 0.759 -2.088 1.600) 2.738 2.131 ( -0.383 1.337 -1.090) 1.767 2.139 ( -0.637 0.161 -0.343) 0.742 2.174 ( 0.700 -2.464 2.729) 3.742 2.184 ( 0.006 -3.355 1.381) 3.628 2.228 ( -0.984 1.744 0.319) 2.027 2.244 ( 0.584 0.110 -2.110) 2.192 2.265 ( 1.921 0.235 -1.107) 2.229 2.288 ( -0.411 4.121 -2.582) 4.881 2.304 ( -1.993 -1.370 3.716) 4.433 2.336 ( 0.890 1.161 -0.702) 1.622 2.361 ( -0.446 -1.603 2.640) 3.121 2.380 ( 0.896 1.311 -0.898) 1.824 2.403 ( -1.274 3.952 6.493) 7.707 2.411 ( -1.194 -2.934 2.671) 4.143 2.423 ( -1.074 3.453 2.089) 4.176 2.457 ( -0.496 2.267 0.041) 2.321 2.471 ( -2.716 -4.621 2.182) 5.787 2.495 ( -1.029 1.948 -2.548) 3.368 2.517 ( 2.151 -0.395 -2.218) 3.115 2.534 ( -0.368 -0.288 -0.842) 0.964 2.552 ( -0.583 -1.292 -1.782) 2.277 2.580 ( 0.717 0.542 0.135) 0.909 2.611 ( 1.790 1.246 -3.038) 3.740 2.629 ( -1.521 0.233 -0.555) 1.636 2.638 ( 1.767 -1.332 2.422) 3.281 2.662 ( -2.676 -1.946 0.538) 3.352 2.674 ( 1.943 -3.726 -2.212) 4.749 2.680 ( -1.397 0.533 -3.632) 3.928 2.724 ( -1.817 0.028 -0.553) 1.899 2.773 ( 0.487 -0.091 -0.168) 0.523 2.781 ( -1.052 0.956 1.361) 1.968 2.789 ( -1.298 -0.428 -1.750) 2.221 2.809 ( 1.071 1.486 -1.306) 2.249 2.835 ( 1.927 -1.996 0.120) 2.777 2.840 ( -0.048 2.972 -0.421) 3.002 2.861 ( 1.061 -0.983 1.499) 2.083 2.883 ( 1.533 1.386 -2.594) 3.317 2.907 ( -0.406 0.436 -2.503) 2.572 2.921 ( -0.423 -1.602 0.608) 1.765 2.932 ( -0.050 0.894 -1.333) 1.605 2.940 ( 0.237 0.148 -0.402) 0.490 2.979 ( 0.862 -2.444 1.075) 2.806 2.981 ( -0.574 -1.097 2.795) 3.057 3.000 ( 1.064 -0.467 -0.178) 1.175 3.025 ( 0.351 -3.188 3.042) 4.421 3.049 ( 0.741 -0.383 -1.035) 1.329 3.059 ( 1.001 -0.454 -2.355) 2.599 3.078 ( 0.808 -0.851 -1.383) 1.814 3.096 ( -1.405 -3.129 1.760) 3.855 3.114 ( -0.856 -0.731 -0.226) 1.148 3.138 ( -0.112 1.906 1.216) 2.264 3.150 ( 1.907 -4.010 2.383) 5.039 3.173 ( 1.904 -4.519 -1.178) 5.043 3.182 ( -1.157 2.887 5.140) 6.008 3.244 ( -0.414 -3.837 -2.705) 4.713 3.259 ( 0.156 1.165 -0.821) 1.434 3.277 ( -0.993 0.508 4.473) 4.610 3.286 ( -0.982 0.392 -3.556) 3.710 3.321 ( -0.741 0.741 0.663) 1.240 3.375 ( -1.117 -0.291 2.508) 2.760 3.391 ( -0.068 -1.841 3.454) 3.915 3.428 ( -0.409 0.039 1.536) 1.590 3.449 ( -0.180 -2.658 2.981) 3.998 3.461 ( 1.110 -2.137 -3.115) 3.937 3.512 ( -0.317 2.331 -0.156) 2.358 3.535 ( 0.246 2.486 -3.130) 4.004 3.553 ( 0.501 -0.688 0.375) 0.931 3.581 ( -0.411 1.392 0.928) 1.723 3.600 ( 0.627 -4.895 -4.382) 6.599 3.619 ( -0.221 2.514 3.645) 4.434 3.633 ( -0.569 1.866 0.815) 2.115 3.644 ( -0.567 2.150 2.071) 3.038 3.661 ( -0.006 -1.298 -2.188) 2.544 3.689 ( 0.428 -0.148 0.307) 0.547 3.714 ( 0.399 -1.844 -1.110) 2.189 3.719 ( 0.204 1.648 0.869) 1.874 3.770 ( 0.479 3.747 0.055) 3.778 3.777 ( -0.246 2.272 1.735) 2.869 3.797 ( -0.102 1.882 1.437) 2.370 3.799 ( -0.796 3.214 1.670) 3.708 3.833 ( 0.329 3.306 -2.075) 3.917 3.866 ( 0.675 0.971 -2.111) 2.420 3.887 ( -0.179 5.449 1.809) 5.745 3.921 ( 0.476 1.710 -1.935) 2.626 3.932 ( -0.523 0.463 2.386) 2.486 3.965 ( -0.219 4.284 -2.968) 5.217 3.988 ( -0.060 1.509 -0.366) 1.553 4.023 ( 0.177 0.464 -0.556) 0.746 4.034 ( -0.023 0.531 -1.827) 1.903 4.061 ( -0.606 -0.900 1.636) 1.963 4.106 ( 0.128 1.249 1.410) 1.888 4.120 ( 0.484 1.479 -1.991) 2.526 4.130 ( 0.042 1.016 0.702) 1.236 4.145 ( -0.278 -0.404 0.981) 1.097 4.163 ( -0.147 1.395 0.272) 1.429 4.179 ( -0.126 -0.676 0.073) 0.692 4.193 ( -0.066 -0.699 0.288) 0.759 4.206 ( 0.467 -1.099 -1.531) 1.941 4.219 ( 0.064 0.809 -0.820) 1.153 4.228 ( 0.074 -0.079 -1.106) 1.112 4.240 ( 0.143 0.913 -1.843) 2.062 4.266 ( 0.160 -1.103 -1.194) 1.633 4.275 ( 0.234 -0.094 -1.728) 1.746 4.326 ( 0.411 -0.933 -0.807) 1.300 4.341 ( 0.541 -1.576 -4.134) 4.457 4.351 ( 0.421 -2.870 -2.247) 3.670 4.375 ( 0.380 -2.219 -2.998) 3.750 4.412 ( 0.148 -3.433 -0.669) 3.501 4.424 ( 0.014 -1.565 -0.058) 1.566 4.441 ( -1.067 -0.771 1.438) 1.950 4.452 ( 0.433 -1.339 -3.260) 3.551 4.495 ( 0.896 -4.120 0.366) 4.232 4.532 ( 0.048 -0.780 -2.899) 3.002 4.548 ( 0.877 -1.757 -2.205) 2.953 ======================= Grid point 50 (27/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -0.597 8.549 13.543) 16.027 0.813 ( -0.472 -2.244 20.739) 20.866 1.044 ( -4.927 -2.177 12.118) 13.262 1.090 ( -2.422 -10.115 6.109) 12.062 1.173 ( 1.877 -11.874 -4.728) 12.918 1.276 ( 0.619 1.752 -9.040) 9.229 1.291 ( -3.898 4.961 3.841) 7.387 1.311 ( -1.174 -0.471 -0.891) 1.547 1.361 ( 2.001 3.262 -11.941) 12.539 1.420 ( 1.274 4.894 -10.600) 11.745 1.475 ( 0.250 1.419 -2.901) 3.239 1.552 ( -0.581 -3.014 -6.960) 7.607 1.577 ( 0.475 8.123 13.265) 15.562 1.596 ( 0.679 -0.595 1.514) 1.763 1.609 ( 1.149 4.035 3.321) 5.351 1.641 ( -0.137 10.332 15.500) 18.629 1.677 ( 1.054 -1.471 -1.931) 2.647 1.697 ( 0.396 -3.226 -5.394) 6.297 1.759 ( 1.379 -5.196 -8.377) 9.953 1.818 ( 0.188 2.784 1.273) 3.067 1.826 ( 0.342 -1.774 1.009) 2.070 1.842 ( 2.673 -0.980 -0.016) 2.846 1.873 ( 0.938 -4.284 -1.548) 4.650 1.918 ( 0.858 0.962 1.473) 1.957 1.959 ( 0.308 -4.399 1.023) 4.527 1.979 ( 1.856 1.606 -6.101) 6.576 1.999 ( -1.084 0.507 1.799) 2.160 2.029 ( -1.472 2.790 -0.368) 3.176 2.064 ( -1.015 1.524 2.625) 3.200 2.092 ( -1.707 -0.458 0.159) 1.774 2.120 ( 0.337 0.576 -1.812) 1.931 2.136 ( 0.437 0.162 -0.026) 0.467 2.165 ( -0.571 -1.481 3.616) 3.949 2.199 ( -0.055 -1.808 1.850) 2.587 2.205 ( -1.623 -1.303 0.999) 2.309 2.234 ( -0.382 1.587 -4.155) 4.464 2.274 ( -0.799 1.398 0.452) 1.672 2.283 ( 0.646 1.172 -0.019) 1.338 2.300 ( -1.835 0.016 -0.609) 1.933 2.338 ( -0.758 -0.371 -0.276) 0.888 2.362 ( -0.063 -1.128 3.282) 3.471 2.368 ( -1.920 2.753 2.678) 4.294 2.389 ( -0.836 2.845 -2.586) 3.934 2.400 ( -0.632 1.710 2.435) 3.041 2.409 ( -0.537 -1.030 2.271) 2.551 2.441 ( 1.317 -1.163 1.504) 2.313 2.470 ( 0.082 3.366 -3.032) 4.531 2.482 ( 0.573 -0.492 3.719) 3.795 2.496 ( -0.692 -2.278 -0.040) 2.381 2.534 ( 1.034 -0.167 -3.014) 3.191 2.576 ( -1.695 3.522 -1.582) 4.217 2.592 ( -1.049 0.685 -1.720) 2.128 2.611 ( -0.222 0.346 -0.550) 0.687 2.619 ( 1.523 0.082 1.142) 1.905 2.626 ( 1.487 -2.793 1.041) 3.331 2.656 ( -0.106 3.073 -4.226) 5.226 2.672 ( 0.802 -2.632 -0.530) 2.802 2.695 ( 1.596 -3.070 -0.005) 3.460 2.731 ( 1.354 -3.860 -1.484) 4.352 2.755 ( -0.686 0.687 -1.893) 2.128 2.772 ( 0.404 -2.357 1.122) 2.641 2.783 ( 0.539 -0.294 -0.622) 0.874 2.817 ( -1.612 0.895 0.179) 1.852 2.837 ( -0.902 -1.720 0.874) 2.130 2.858 ( -0.635 -0.856 1.594) 1.918 2.862 ( -0.399 -2.658 1.081) 2.897 2.870 ( -0.482 0.555 -1.940) 2.074 2.907 ( -0.411 1.411 -0.865) 1.706 2.928 ( -0.151 -0.786 0.226) 0.832 2.939 ( 0.881 -0.919 0.573) 1.396 2.952 ( 2.831 1.647 -2.198) 3.945 2.974 ( -0.670 -2.544 -1.140) 2.867 2.985 ( -0.639 -3.018 4.282) 5.278 3.019 ( -0.430 -2.560 -0.037) 2.596 3.028 ( 1.591 1.630 -1.934) 2.988 3.049 ( -0.925 -2.054 1.321) 2.612 3.070 ( 0.472 0.978 -1.011) 1.484 3.075 ( -0.903 -1.175 2.289) 2.727 3.085 ( -0.304 0.594 -0.376) 0.765 3.114 ( 0.707 0.629 -0.035) 0.947 3.138 ( -0.316 1.864 -2.255) 2.943 3.176 ( -0.525 1.556 3.560) 3.921 3.196 ( 1.799 -1.924 -1.383) 2.975 3.219 ( 3.199 -2.792 -0.637) 4.294 3.233 ( -0.483 0.145 -3.278) 3.316 3.242 ( 0.128 -2.981 -2.274) 3.752 3.266 ( 0.007 -1.319 1.071) 1.699 3.291 ( -0.215 2.972 5.148) 5.948 3.318 ( 0.204 0.237 1.252) 1.291 3.359 ( -1.304 -0.918 2.670) 3.110 3.399 ( -0.251 -1.912 3.088) 3.641 3.423 ( -0.687 0.342 1.812) 1.968 3.454 ( -0.351 -1.859 2.746) 3.335 3.465 ( 0.486 -3.198 -3.050) 4.446 3.496 ( -1.201 2.414 0.393) 2.724 3.530 ( -0.053 1.222 -2.366) 2.663 3.560 ( 0.051 -0.573 0.661) 0.876 3.581 ( 0.373 2.227 0.066) 2.259 3.599 ( 0.868 -5.659 -5.932) 8.244 3.615 ( -1.166 3.615 1.532) 4.095 3.629 ( 0.058 0.203 2.894) 2.902 3.641 ( -0.657 2.985 2.823) 4.161 3.658 ( 0.334 -2.187 -2.048) 3.015 3.695 ( 0.052 -0.815 -0.180) 0.836 3.714 ( -0.016 -0.962 -0.183) 0.980 3.726 ( 0.006 1.749 0.582) 1.844 3.768 ( -0.156 3.732 -0.404) 3.757 3.786 ( 0.012 2.052 0.755) 2.187 3.793 ( -0.478 2.001 1.044) 2.308 3.798 ( 0.076 3.540 2.616) 4.403 3.834 ( 0.402 3.467 -2.044) 4.045 3.868 ( 0.105 0.471 -1.894) 1.955 3.893 ( 0.121 5.526 1.587) 5.751 3.923 ( -0.106 2.039 -0.113) 2.045 3.928 ( -0.163 0.579 0.402) 0.724 3.958 ( 0.587 4.311 -2.538) 5.037 3.983 ( -0.203 1.306 -0.836) 1.564 4.025 ( 0.163 0.493 -0.492) 0.715 4.031 ( 0.295 0.568 -1.813) 1.923 4.059 ( -0.257 -0.733 2.382) 2.506 4.108 ( -0.247 1.618 0.602) 1.744 4.121 ( 0.076 0.804 -1.387) 1.605 4.133 ( 0.119 1.158 -0.165) 1.176 4.142 ( -0.331 -0.934 1.232) 1.581 4.164 ( 0.141 1.465 0.492) 1.552 4.182 ( 0.307 -0.567 0.117) 0.655 4.193 ( -0.070 -0.477 0.646) 0.806 4.207 ( 0.144 -1.123 -1.504) 1.883 4.215 ( -0.177 0.718 -0.974) 1.223 4.226 ( 0.114 0.128 -0.835) 0.853 4.241 ( 0.503 0.760 -1.724) 1.950 4.266 ( 0.229 -1.133 -1.072) 1.577 4.274 ( 0.222 -0.055 -1.681) 1.697 4.328 ( 0.113 -1.024 -0.925) 1.385 4.337 ( 0.214 -1.437 -2.976) 3.312 4.352 ( 0.533 -3.051 -3.166) 4.429 4.375 ( 0.581 -2.625 -2.699) 3.809 4.410 ( -0.153 -3.937 -0.145) 3.943 4.425 ( 0.054 -0.929 0.066) 0.933 4.431 ( -0.309 -0.866 0.911) 1.294 4.454 ( 0.698 -1.233 -3.864) 4.116 4.504 ( 0.095 -3.726 -0.120) 3.729 4.527 ( 0.195 -0.592 -2.138) 2.227 4.553 ( 0.410 -1.788 -2.610) 3.190 ======================= Grid point 51 (28/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -3.440 9.128 12.080) 15.527 0.822 ( -4.820 -1.932 19.251) 19.939 1.034 ( -0.404 -2.496 14.213) 14.436 1.087 ( 0.245 -10.123 6.215) 11.881 1.180 ( 0.284 -10.750 -5.113) 11.907 1.254 ( 0.243 5.028 -5.532) 7.479 1.275 ( 0.866 6.467 3.963) 7.634 1.295 ( 0.419 -7.504 -2.629) 7.963 1.370 ( 2.745 4.824 -11.207) 12.506 1.413 ( 1.528 4.996 -12.690) 13.723 1.467 ( 0.262 2.195 -4.616) 5.118 1.521 ( -0.382 -2.838 -5.056) 5.810 1.582 ( -2.441 4.744 6.207) 8.185 1.601 ( -2.619 3.399 8.290) 9.335 1.638 ( 1.237 1.080 -1.667) 2.340 1.656 ( -3.327 10.937 18.766) 21.974 1.686 ( 0.101 -1.883 -0.474) 1.944 1.711 ( 2.840 -4.622 -8.148) 9.789 1.765 ( 0.916 -2.844 -4.292) 5.229 1.799 ( -0.630 -1.754 -1.287) 2.265 1.838 ( -1.553 -0.123 1.591) 2.227 1.874 ( -0.036 -5.981 -4.782) 7.658 1.879 ( 0.721 -1.530 3.387) 3.786 1.925 ( -2.081 -0.360 3.569) 4.147 1.948 ( 0.987 3.558 1.325) 3.923 1.986 ( 0.417 1.603 -3.598) 3.961 2.012 ( 0.312 -1.301 -1.011) 1.677 2.018 ( -0.262 1.746 -1.371) 2.235 2.049 ( 0.389 0.581 1.520) 1.673 2.065 ( -0.276 0.628 1.038) 1.244 2.125 ( 0.241 -0.063 -1.314) 1.337 2.151 ( 0.792 1.000 -0.632) 1.424 2.168 ( -1.149 -1.592 3.872) 4.341 2.194 ( -1.200 -1.673 1.057) 2.315 2.197 ( 0.845 0.071 2.972) 3.091 2.226 ( 0.300 0.989 -0.805) 1.310 2.261 ( 0.556 -0.312 -2.626) 2.703 2.290 ( -1.195 5.074 1.073) 5.322 2.295 ( 2.210 0.758 1.281) 2.665 2.325 ( 1.652 -1.758 -0.881) 2.568 2.343 ( -0.522 -2.319 -0.650) 2.464 2.363 ( -1.357 6.069 4.188) 7.498 2.369 ( 0.070 3.135 -2.623) 4.088 2.402 ( 0.724 -1.277 -3.564) 3.855 2.408 ( -0.778 2.627 6.762) 7.296 2.443 ( -1.138 0.082 -0.394) 1.207 2.475 ( -0.950 -0.536 -1.409) 1.782 2.512 ( 0.507 1.733 -2.504) 3.087 2.514 ( 0.926 -2.498 1.633) 3.125 2.539 ( 2.887 -3.582 0.284) 4.609 2.561 ( 0.167 2.034 -0.043) 2.041 2.587 ( -1.033 -1.204 -0.662) 1.719 2.595 ( 1.913 -0.476 -0.082) 1.973 2.626 ( -0.027 -1.303 -1.206) 1.776 2.643 ( -0.485 -0.488 -1.625) 1.765 2.678 ( 0.788 -1.311 -1.351) 2.041 2.692 ( 3.306 2.028 -1.829) 4.288 2.710 ( -0.223 -2.557 -2.081) 3.304 2.731 ( -1.499 -3.717 0.939) 4.116 2.747 ( -0.897 0.249 -0.444) 1.031 2.776 ( 0.653 0.171 -2.392) 2.486 2.793 ( 0.436 -1.467 3.150) 3.502 2.811 ( 1.353 -2.582 0.086) 2.916 2.827 ( -0.652 -0.790 -1.733) 2.012 2.843 ( 0.187 -1.524 2.786) 3.181 2.852 ( -0.069 -0.970 1.059) 1.437 2.866 ( -0.441 0.014 0.728) 0.851 2.908 ( 0.487 1.033 1.494) 1.880 2.922 ( 0.823 -0.591 -1.089) 1.488 2.942 ( -2.111 -0.345 -1.459) 2.589 2.954 ( -0.214 0.470 -1.829) 1.901 2.971 ( -0.991 0.015 0.704) 1.216 2.997 ( -0.734 -1.724 0.417) 1.919 3.002 ( -0.495 -0.441 -1.125) 1.306 3.027 ( -1.465 -0.792 0.609) 1.773 3.041 ( -0.344 0.276 -1.354) 1.424 3.057 ( 0.863 -1.151 1.625) 2.170 3.071 ( -1.098 0.742 1.701) 2.157 3.087 ( 0.482 0.339 -1.792) 1.886 3.110 ( -0.506 1.449 -4.144) 4.419 3.138 ( 0.556 -0.540 1.575) 1.755 3.169 ( -1.120 -0.700 1.915) 2.326 3.203 ( -1.387 1.590 3.800) 4.347 3.218 ( -0.191 -3.649 -2.297) 4.316 3.244 ( 1.460 -2.457 -2.877) 4.056 3.258 ( -0.681 -0.952 2.185) 2.478 3.285 ( 1.667 0.652 -1.051) 2.076 3.297 ( -0.325 0.510 3.163) 3.220 3.328 ( 0.561 0.824 0.081) 1.000 3.356 ( -0.098 -0.171 5.024) 5.028 3.401 ( -0.257 -2.588 1.076) 2.814 3.414 ( -0.509 0.070 1.595) 1.676 3.449 ( -0.753 -1.351 1.881) 2.435 3.460 ( -0.066 -3.353 -2.943) 4.462 3.495 ( 0.999 1.166 0.792) 1.728 3.519 ( -0.171 0.828 -2.474) 2.615 3.564 ( 0.010 -0.460 1.032) 1.130 3.585 ( -0.028 3.076 -0.234) 3.085 3.599 ( 0.275 -3.204 -1.628) 3.605 3.606 ( 0.359 1.243 -1.448) 1.942 3.636 ( -0.671 1.708 2.832) 3.375 3.639 ( -0.015 1.603 2.475) 2.949 3.662 ( 0.552 -1.945 -1.288) 2.397 3.690 ( -0.369 -0.523 -0.518) 0.823 3.714 ( 0.051 -0.767 -0.094) 0.775 3.721 ( -0.586 1.092 0.189) 1.254 3.763 ( -0.215 2.565 -0.651) 2.655 3.786 ( -0.001 2.902 -0.035) 2.903 3.788 ( -0.414 3.062 1.860) 3.607 3.807 ( -0.163 2.994 2.694) 4.031 3.835 ( 0.384 3.641 -2.152) 4.247 3.864 ( 0.143 0.620 -1.867) 1.972 3.893 ( -0.532 5.238 1.257) 5.413 3.921 ( 0.064 2.707 -0.862) 2.842 3.928 ( 0.012 0.561 0.694) 0.893 3.969 ( 1.047 2.294 -2.533) 3.574 3.981 ( 0.249 2.492 -0.344) 2.528 4.025 ( 0.009 0.487 -0.587) 0.763 4.034 ( 0.608 0.418 -1.844) 1.986 4.065 ( -0.067 -0.852 2.886) 3.010 4.103 ( -0.388 1.687 0.259) 1.751 4.118 ( 0.139 0.884 -1.441) 1.696 4.131 ( -0.190 0.903 -0.347) 0.985 4.142 ( -0.142 -0.635 1.464) 1.602 4.167 ( -0.067 1.322 0.601) 1.454 4.187 ( 0.108 -0.557 0.216) 0.607 4.192 ( -0.162 -0.556 0.558) 0.804 4.204 ( 0.092 -1.035 -1.653) 1.952 4.214 ( 0.461 1.067 -1.248) 1.705 4.227 ( 0.152 -0.145 -0.722) 0.752 4.244 ( 0.364 0.844 -1.428) 1.698 4.267 ( 0.219 -1.163 -1.190) 1.678 4.274 ( 0.310 -0.241 -1.595) 1.642 4.325 ( -0.174 -0.808 -0.690) 1.076 4.335 ( 0.647 -1.498 -2.959) 3.379 4.351 ( 0.336 -3.164 -3.018) 4.386 4.379 ( 0.636 -2.737 -3.047) 4.145 4.409 ( 0.225 -3.907 -1.054) 4.053 4.426 ( -0.022 -0.541 0.414) 0.682 4.434 ( 0.414 -1.128 0.809) 1.449 4.454 ( 0.665 -1.969 -3.290) 3.891 4.497 ( -0.844 -3.200 0.057) 3.310 4.528 ( 0.617 -0.772 -1.839) 2.088 4.548 ( 0.080 -1.335 -3.003) 3.287 ======================= Grid point 52 (29/42) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -3.660 9.504 15.933) 18.910 0.775 ( -6.298 -3.088 21.328) 22.452 1.083 ( 0.925 -2.990 9.933) 10.415 1.120 ( 0.333 -9.077 7.522) 11.793 1.165 ( 0.042 -12.100 -5.075) 13.122 1.253 ( 2.545 3.098 -10.050) 10.820 1.308 ( 1.404 -7.844 -3.389) 8.659 1.333 ( 3.145 6.334 0.563) 7.094 1.382 ( 1.434 7.933 -6.778) 10.532 1.407 ( 1.828 5.437 -7.562) 9.492 1.471 ( 1.934 -0.556 -5.722) 6.065 1.504 ( -0.521 -2.415 -1.543) 2.913 1.549 ( -4.238 10.696 14.623) 18.606 1.567 ( -1.985 2.907 2.332) 4.223 1.613 ( -5.207 9.472 12.227) 16.320 1.665 ( 1.655 2.577 0.014) 3.062 1.678 ( 0.006 -1.998 -5.003) 5.387 1.737 ( 1.253 -4.146 -5.562) 7.049 1.764 ( -0.125 -0.371 -0.763) 0.858 1.768 ( -1.051 -4.194 -7.422) 8.590 1.813 ( -0.327 -0.455 2.457) 2.520 1.847 ( -3.340 -4.356 4.340) 6.997 1.867 ( -0.738 -3.479 -1.528) 3.870 1.911 ( -1.990 -0.950 0.476) 2.256 1.973 ( 1.198 0.795 2.135) 2.574 1.983 ( 1.329 0.759 0.988) 1.822 2.004 ( -0.160 3.131 -5.833) 6.622 2.035 ( 2.014 -1.112 -2.205) 3.186 2.060 ( -0.003 -0.429 0.994) 1.083 2.074 ( 0.218 -0.392 2.117) 2.164 2.132 ( 0.781 -0.404 -1.270) 1.544 2.153 ( -0.540 2.701 -1.322) 3.055 2.157 ( -0.320 0.420 1.414) 1.510 2.184 ( -0.324 -3.948 3.430) 5.240 2.226 ( 1.145 0.185 -0.524) 1.273 2.228 ( 0.947 0.901 -0.186) 1.321 2.263 ( -1.155 2.105 1.735) 2.962 2.292 ( 1.032 3.482 -3.154) 4.811 2.312 ( -0.259 -2.037 0.644) 2.152 2.345 ( 0.846 4.007 2.065) 4.586 2.355 ( -0.132 -0.575 -0.321) 0.672 2.372 ( -0.081 1.135 3.497) 3.677 2.398 ( 0.991 -1.999 -0.436) 2.274 2.403 ( -0.137 1.931 2.422) 3.101 2.410 ( 2.236 2.978 2.121) 4.285 2.443 ( 0.396 0.700 2.428) 2.557 2.460 ( 1.497 -0.823 -3.528) 3.920 2.509 ( 2.210 0.980 -0.102) 2.420 2.526 ( -2.029 -2.174 -0.677) 3.050 2.538 ( -1.913 1.629 -0.060) 2.513 2.560 ( -0.390 -3.470 -0.496) 3.527 2.591 ( 0.405 -0.366 -2.868) 2.919 2.611 ( 1.630 -4.638 0.905) 4.998 2.622 ( -1.747 0.980 0.013) 2.003 2.654 ( -1.501 -1.862 -0.393) 2.424 2.665 ( -0.085 -1.244 0.076) 1.250 2.688 ( -0.543 -2.178 -1.934) 2.963 2.699 ( 0.399 0.510 -1.979) 2.082 2.728 ( 0.437 -1.843 -2.242) 2.935 2.761 ( 2.696 1.832 -1.138) 3.452 2.785 ( 1.218 1.602 -3.509) 4.045 2.799 ( -2.602 -0.648 2.181) 3.457 2.807 ( 1.051 0.782 -1.667) 2.120 2.835 ( -0.337 -1.742 3.054) 3.532 2.840 ( 0.402 0.846 0.059) 0.939 2.870 ( -1.112 0.821 -0.879) 1.638 2.883 ( -2.021 1.997 -0.736) 2.936 2.890 ( 0.981 0.354 -0.934) 1.400 2.922 ( 0.959 0.422 -0.125) 1.055 2.930 ( 0.203 -0.943 -0.401) 1.045 2.946 ( 0.606 -0.826 -0.119) 1.031 2.957 ( -1.225 -0.710 1.882) 2.356 2.980 ( 1.252 -0.920 -1.338) 2.051 2.996 ( -0.583 -0.856 1.600) 1.907 3.016 ( 0.152 -2.169 1.178) 2.473 3.023 ( -0.484 0.110 0.710) 0.866 3.058 ( -0.278 0.914 -2.993) 3.142 3.074 ( 0.308 -1.085 -0.713) 1.334 3.100 ( 0.417 -1.197 -0.873) 1.539 3.109 ( 1.571 -2.144 1.750) 3.183 3.141 ( -0.325 -2.613 -0.314) 2.652 3.152 ( -1.172 -0.623 1.181) 1.777 3.174 ( -2.382 -1.283 2.594) 3.748 3.205 ( -2.648 0.358 3.625) 4.503 3.240 ( 0.063 -1.732 2.470) 3.018 3.258 ( 0.498 -2.339 -2.226) 3.267 3.290 ( -1.181 0.353 1.867) 2.237 3.303 ( 0.520 0.370 -2.242) 2.331 3.332 ( -0.106 0.996 -1.198) 1.561 3.373 ( -0.195 -0.019 5.978) 5.981 3.393 ( -0.569 -2.140 0.294) 2.233 3.424 ( 0.459 -0.045 2.172) 2.221 3.444 ( -0.351 -1.216 2.398) 2.712 3.454 ( 0.546 -3.773 -3.883) 5.442 3.513 ( 0.367 1.868 -2.667) 3.277 3.521 ( 1.481 1.645 0.389) 2.247 3.558 ( -0.697 -0.803 -0.422) 1.144 3.583 ( -0.038 1.829 -0.128) 1.834 3.601 ( 0.190 -2.929 -0.387) 2.960 3.613 ( 0.277 2.587 0.898) 2.752 3.632 ( -0.239 1.579 1.518) 2.203 3.645 ( -0.132 1.401 2.025) 2.466 3.667 ( 0.287 -1.366 -1.563) 2.096 3.685 ( -0.029 0.578 -0.105) 0.588 3.711 ( -0.199 0.331 -0.213) 0.441 3.716 ( 0.160 -1.127 -0.171) 1.151 3.760 ( 0.215 2.205 -0.279) 2.233 3.784 ( -0.642 4.177 1.410) 4.455 3.790 ( 0.211 1.956 1.415) 2.423 3.807 ( -0.623 2.972 2.200) 3.750 3.834 ( 0.272 3.418 -2.275) 4.115 3.862 ( 0.359 1.422 -1.970) 2.456 3.888 ( -0.384 5.030 1.340) 5.219 3.920 ( 0.323 2.332 -2.092) 3.150 3.931 ( -0.171 0.161 2.050) 2.064 3.974 ( 0.340 2.732 -2.870) 3.977 3.986 ( 0.265 2.466 0.086) 2.482 4.023 ( 0.023 0.428 -0.644) 0.773 4.038 ( 0.309 0.379 -1.840) 1.904 4.068 ( -0.522 -1.135 2.012) 2.368 4.100 ( -0.041 1.458 1.141) 1.852 4.118 ( 0.425 1.443 -2.135) 2.611 4.128 ( -0.091 0.806 0.558) 0.985 4.145 ( -0.033 -0.084 1.178) 1.182 4.165 ( -0.231 1.297 0.490) 1.405 4.184 ( -0.378 -0.656 0.263) 0.801 4.193 ( 0.023 -0.788 0.113) 0.796 4.203 ( 0.322 -0.943 -1.632) 1.912 4.219 ( 0.331 1.096 -1.157) 1.627 4.227 ( 0.245 -0.224 -0.942) 0.999 4.244 ( 0.053 0.836 -1.528) 1.742 4.267 ( 0.170 -1.083 -1.340) 1.731 4.275 ( 0.311 -0.326 -1.632) 1.693 4.322 ( 0.159 -0.723 -0.726) 1.037 4.340 ( 0.857 -1.617 -3.816) 4.232 4.350 ( 0.441 -2.967 -2.253) 3.752 4.378 ( 0.359 -2.272 -3.303) 4.024 4.410 ( 0.238 -3.470 -0.942) 3.604 4.425 ( -0.094 -1.011 -0.084) 1.019 4.443 ( 0.583 -0.441 -1.926) 2.060 4.465 ( 0.278 -3.642 0.230) 3.659 4.478 ( -0.542 -2.769 0.595) 2.884 4.536 ( 0.919 -1.209 -2.788) 3.174 4.541 ( 0.087 -1.066 -2.429) 2.654 ======================= Grid point 53 (30/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.026 -11.929 7.451) 14.065 0.868 ( 0.026 11.928 7.451) 14.064 0.886 ( -1.943 -11.585 11.389) 16.361 0.886 ( -1.943 11.586 11.390) 16.363 1.166 ( -1.586 -6.522 1.446) 6.866 1.166 ( -1.586 6.522 1.446) 6.866 1.377 ( 3.368 -6.647 -11.900) 14.041 1.377 ( 3.368 6.647 -11.901) 14.041 1.443 ( 0.690 -3.345 -7.623) 8.353 1.443 ( 0.690 3.345 -7.623) 8.353 1.488 ( 0.341 -4.910 -6.848) 8.433 1.488 ( 0.341 4.910 -6.848) 8.433 1.617 ( 0.111 -4.413 -4.770) 6.499 1.617 ( 0.111 4.413 -4.771) 6.500 1.646 ( 1.369 -1.028 -5.087) 5.367 1.646 ( 1.369 1.028 -5.086) 5.367 1.710 ( -0.396 -3.000 3.060) 4.304 1.710 ( -0.396 3.000 3.060) 4.304 1.775 ( 0.291 -4.231 0.813) 4.318 1.775 ( 0.291 4.231 0.813) 4.318 1.805 ( 0.630 -2.474 4.118) 4.846 1.805 ( 0.630 2.474 4.118) 4.846 1.912 ( -1.591 -4.738 10.080) 11.251 1.912 ( -1.590 4.738 10.080) 11.251 1.974 ( -0.856 -10.306 8.032) 13.094 1.974 ( -0.856 10.306 8.032) 13.094 2.025 ( -0.669 -3.804 2.970) 4.872 2.025 ( -0.669 3.804 2.970) 4.872 2.059 ( 1.063 -2.506 -2.085) 3.429 2.059 ( 1.063 2.506 -2.085) 3.429 2.105 ( -0.488 -1.179 -0.385) 1.333 2.105 ( -0.488 1.179 -0.385) 1.333 2.145 ( -1.190 -3.590 2.406) 4.483 2.145 ( -1.190 3.590 2.406) 4.483 2.240 ( -0.768 -2.985 0.102) 3.084 2.240 ( -0.768 2.985 0.102) 3.084 2.282 ( -0.924 -3.213 0.757) 3.428 2.282 ( -0.924 3.213 0.757) 3.428 2.313 ( 0.391 -1.945 -0.574) 2.066 2.313 ( 0.391 1.946 -0.574) 2.066 2.364 ( -1.103 -1.337 0.126) 1.737 2.364 ( -1.103 1.337 0.126) 1.737 2.413 ( 0.273 -2.323 -1.024) 2.553 2.413 ( 0.273 2.323 -1.023) 2.553 2.478 ( 1.763 -4.301 -1.126) 4.783 2.478 ( 1.763 4.301 -1.126) 4.783 2.501 ( 1.165 -6.600 1.968) 6.985 2.501 ( 1.165 6.601 1.968) 6.986 2.542 ( 0.338 -2.327 0.719) 2.459 2.542 ( 0.338 2.327 0.719) 2.459 2.572 ( 0.213 -0.731 2.404) 2.522 2.572 ( 0.213 0.731 2.404) 2.522 2.595 ( -0.114 -3.708 0.622) 3.761 2.595 ( -0.114 3.708 0.622) 3.761 2.626 ( -2.522 -0.538 -0.372) 2.605 2.626 ( -2.522 0.538 -0.372) 2.605 2.692 ( -2.609 -3.863 2.313) 5.204 2.692 ( -2.610 3.863 2.313) 5.204 2.743 ( 0.306 -2.687 -0.150) 2.708 2.743 ( 0.306 2.687 -0.150) 2.708 2.775 ( -1.511 -1.248 -1.033) 2.215 2.775 ( -1.511 1.247 -1.033) 2.215 2.831 ( 0.583 -1.017 -3.210) 3.417 2.831 ( 0.583 1.017 -3.210) 3.417 2.850 ( -0.551 -1.794 0.863) 2.065 2.850 ( -0.551 1.794 0.863) 2.065 2.888 ( -1.066 -1.932 -0.031) 2.207 2.888 ( -1.066 1.932 -0.031) 2.207 2.921 ( 2.523 -2.055 -1.029) 3.413 2.921 ( 2.523 2.055 -1.029) 3.413 2.952 ( -0.382 -0.382 -0.032) 0.541 2.952 ( -0.382 0.382 -0.032) 0.541 2.974 ( 0.207 -1.528 -1.336) 2.041 2.974 ( 0.207 1.528 -1.336) 2.041 3.026 ( 1.155 -1.311 1.916) 2.593 3.026 ( 1.156 1.311 1.916) 2.593 3.046 ( 1.050 -0.083 0.248) 1.082 3.046 ( 1.051 0.083 0.248) 1.083 3.081 ( 1.053 -1.931 0.428) 2.241 3.081 ( 1.053 1.931 0.428) 2.241 3.153 ( 0.711 -3.171 0.327) 3.266 3.153 ( 0.711 3.171 0.327) 3.266 3.189 ( -1.008 -3.486 -0.267) 3.638 3.189 ( -1.008 3.486 -0.267) 3.638 3.231 ( 0.932 -3.688 -2.671) 4.648 3.231 ( 0.932 3.688 -2.671) 4.648 3.289 ( 0.208 -3.559 -2.914) 4.605 3.289 ( 0.209 3.559 -2.914) 4.605 3.322 ( -0.653 -1.431 1.302) 2.042 3.322 ( -0.653 1.431 1.302) 2.042 3.395 ( 0.057 -1.458 3.040) 3.372 3.395 ( 0.057 1.458 3.040) 3.373 3.447 ( -0.760 -2.097 -0.026) 2.231 3.447 ( -0.760 2.097 -0.026) 2.231 3.535 ( -0.233 -0.747 2.010) 2.157 3.535 ( -0.233 0.747 2.010) 2.157 3.546 ( -0.049 -0.948 -1.602) 1.862 3.546 ( -0.049 0.948 -1.602) 1.863 3.610 ( 0.437 -2.257 -2.399) 3.323 3.610 ( 0.437 2.257 -2.399) 3.323 3.657 ( -0.310 -1.599 -2.320) 2.834 3.657 ( -0.310 1.599 -2.319) 2.834 3.694 ( 0.046 -0.415 2.934) 2.964 3.694 ( 0.046 0.415 2.935) 2.964 3.721 ( 0.325 -2.195 0.351) 2.247 3.721 ( 0.325 2.195 0.351) 2.247 3.788 ( -0.417 -0.268 2.223) 2.278 3.788 ( -0.417 0.268 2.223) 2.278 3.853 ( 0.381 -2.313 -1.506) 2.786 3.853 ( 0.381 2.313 -1.506) 2.786 3.879 ( -0.080 -0.552 0.005) 0.558 3.879 ( -0.080 0.552 0.006) 0.558 3.914 ( -0.126 -1.204 0.667) 1.382 3.914 ( -0.126 1.204 0.667) 1.382 3.979 ( -0.170 -3.099 1.835) 3.606 3.979 ( -0.170 3.099 1.835) 3.606 4.025 ( -0.065 -0.662 0.132) 0.678 4.025 ( -0.065 0.662 0.132) 0.678 4.073 ( -0.091 -1.083 -2.277) 2.523 4.073 ( -0.091 1.083 -2.277) 2.523 4.116 ( 0.155 -0.780 -0.177) 0.815 4.116 ( 0.155 0.780 -0.177) 0.815 4.147 ( 0.036 -1.345 -0.939) 1.641 4.147 ( 0.036 1.345 -0.939) 1.641 4.182 ( 0.008 -1.221 0.051) 1.222 4.182 ( 0.008 1.221 0.051) 1.222 4.201 ( 0.005 -2.875 0.408) 2.903 4.201 ( 0.005 2.875 0.408) 2.903 4.229 ( 0.095 -3.042 -1.075) 3.228 4.229 ( 0.095 3.042 -1.075) 3.228 4.249 ( 0.289 -2.476 -0.803) 2.619 4.249 ( 0.289 2.476 -0.803) 2.619 4.278 ( 0.071 -0.521 -1.770) 1.847 4.278 ( 0.071 0.521 -1.770) 1.847 4.303 ( 0.291 -0.487 -2.060) 2.137 4.303 ( 0.291 0.487 -2.060) 2.137 4.353 ( 0.133 -1.266 -0.239) 1.295 4.353 ( 0.133 1.266 -0.239) 1.295 4.421 ( 0.152 -0.937 -2.792) 2.949 4.421 ( 0.152 0.937 -2.793) 2.949 4.447 ( 0.415 -0.898 -0.062) 0.991 4.447 ( 0.415 0.898 -0.062) 0.991 4.523 ( 0.565 -0.325 -3.256) 3.320 4.523 ( 0.565 0.325 -3.256) 3.320 ======================= Grid point 55 (31/42) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -1.375 -10.489 10.677) 15.030 0.889 ( -1.374 10.489 10.676) 15.029 0.915 ( 2.320 -11.441 6.797) 13.508 0.915 ( 2.320 11.441 6.796) 13.508 1.112 ( -4.140 -8.305 2.039) 9.501 1.112 ( -4.140 8.305 2.039) 9.501 1.385 ( 0.522 -5.957 -11.516) 12.976 1.385 ( 0.522 5.958 -11.516) 12.976 1.433 ( 1.070 -1.280 -5.252) 5.511 1.433 ( 1.070 1.280 -5.252) 5.511 1.475 ( 0.780 -5.012 -6.115) 7.945 1.475 ( 0.780 5.013 -6.115) 7.945 1.608 ( 0.772 -4.234 -6.940) 8.166 1.608 ( 0.772 4.234 -6.941) 8.167 1.644 ( 0.877 -2.924 -7.328) 7.939 1.644 ( 0.877 2.924 -7.327) 7.938 1.730 ( 0.981 -2.350 3.740) 4.524 1.730 ( 0.981 2.350 3.739) 4.524 1.795 ( 0.432 -1.606 2.093) 2.673 1.795 ( 0.432 1.606 2.093) 2.673 1.825 ( -0.119 -3.658 5.151) 6.318 1.825 ( -0.119 3.658 5.150) 6.318 1.912 ( -0.870 -2.575 7.290) 7.781 1.912 ( -0.870 2.576 7.291) 7.781 1.986 ( -0.871 -6.518 5.850) 8.802 1.986 ( -0.871 6.518 5.850) 8.802 2.029 ( 0.121 -5.264 3.395) 6.265 2.029 ( 0.121 5.264 3.395) 6.265 2.066 ( 1.068 -4.290 -3.173) 5.442 2.066 ( 1.068 4.290 -3.173) 5.442 2.108 ( 0.378 -3.357 -0.036) 3.378 2.108 ( 0.378 3.357 -0.036) 3.378 2.123 ( -1.435 -2.973 4.443) 5.535 2.123 ( -1.435 2.974 4.443) 5.535 2.226 ( -0.855 -3.082 0.466) 3.232 2.226 ( -0.855 3.081 0.466) 3.232 2.275 ( 0.222 -1.911 0.390) 1.963 2.275 ( 0.223 1.912 0.390) 1.964 2.318 ( -0.180 -0.551 1.414) 1.529 2.318 ( -0.180 0.551 1.414) 1.528 2.356 ( -1.414 -3.350 0.839) 3.732 2.356 ( -1.414 3.350 0.839) 3.732 2.409 ( 1.762 -1.320 -3.390) 4.042 2.409 ( 1.762 1.320 -3.390) 4.042 2.486 ( -0.812 -5.860 0.173) 5.919 2.486 ( -0.812 5.860 0.173) 5.919 2.513 ( 0.572 -0.840 -0.487) 1.127 2.513 ( 0.573 0.840 -0.486) 1.127 2.542 ( -2.240 -3.354 3.677) 5.457 2.542 ( -2.240 3.354 3.677) 5.457 2.561 ( -1.779 -3.414 1.787) 4.244 2.561 ( -1.779 3.413 1.787) 4.244 2.600 ( -0.881 -4.171 3.275) 5.375 2.600 ( -0.881 4.171 3.275) 5.376 2.625 ( 1.473 -1.337 -0.468) 2.044 2.625 ( 1.473 1.337 -0.468) 2.044 2.645 ( -0.727 -3.886 2.640) 4.754 2.645 ( -0.727 3.886 2.640) 4.754 2.723 ( -1.040 -1.012 -1.791) 2.305 2.723 ( -1.040 1.012 -1.791) 2.305 2.761 ( 1.037 -0.788 0.266) 1.329 2.761 ( 1.037 0.788 0.266) 1.329 2.830 ( -0.542 -4.085 -1.128) 4.272 2.830 ( -0.542 4.085 -1.128) 4.272 2.841 ( -1.944 -1.288 -1.179) 2.613 2.841 ( -1.944 1.288 -1.179) 2.613 2.881 ( 1.201 -0.623 -2.805) 3.114 2.881 ( 1.201 0.624 -2.805) 3.114 2.938 ( -0.048 -0.279 -0.975) 1.015 2.938 ( -0.048 0.279 -0.975) 1.015 2.951 ( 0.402 -0.310 1.928) 1.993 2.951 ( 0.402 0.310 1.928) 1.994 2.983 ( 1.139 -1.377 -1.823) 2.553 2.983 ( 1.139 1.377 -1.823) 2.553 3.042 ( 0.460 -1.136 -1.514) 1.947 3.042 ( 0.460 1.136 -1.514) 1.947 3.079 ( 1.434 -2.741 0.964) 3.240 3.079 ( 1.435 2.741 0.964) 3.241 3.118 ( 1.877 -3.650 0.079) 4.105 3.118 ( 1.877 3.650 0.079) 4.105 3.165 ( 0.477 -2.292 0.572) 2.410 3.165 ( 0.476 2.291 0.572) 2.409 3.168 ( -1.049 -2.308 0.497) 2.584 3.168 ( -1.049 2.309 0.497) 2.584 3.238 ( -0.208 -2.160 0.444) 2.215 3.238 ( -0.207 2.160 0.444) 2.215 3.279 ( 0.588 -4.663 -4.128) 6.255 3.279 ( 0.588 4.663 -4.128) 6.255 3.330 ( 0.896 -2.128 -0.127) 2.312 3.330 ( 0.896 2.128 -0.127) 2.312 3.406 ( 0.028 -1.576 3.499) 3.838 3.406 ( 0.028 1.576 3.499) 3.838 3.424 ( -1.441 -1.461 -0.298) 2.073 3.424 ( -1.440 1.461 -0.297) 2.073 3.527 ( -0.694 -1.652 -0.581) 1.884 3.527 ( -0.694 1.652 -0.581) 1.884 3.543 ( -0.175 -1.460 0.812) 1.680 3.543 ( -0.175 1.460 0.812) 1.680 3.609 ( 0.315 -1.895 -2.222) 2.937 3.609 ( 0.315 1.895 -2.222) 2.937 3.652 ( 0.485 -0.792 -1.539) 1.797 3.652 ( 0.485 0.792 -1.539) 1.797 3.700 ( -0.586 -0.695 2.976) 3.112 3.700 ( -0.586 0.695 2.976) 3.112 3.725 ( 0.105 -2.268 -0.264) 2.285 3.725 ( 0.105 2.268 -0.264) 2.285 3.788 ( -0.304 -0.710 2.035) 2.177 3.788 ( -0.304 0.710 2.036) 2.177 3.855 ( 0.222 -2.011 -1.515) 2.528 3.855 ( 0.222 2.011 -1.515) 2.528 3.879 ( 0.210 -0.309 -0.572) 0.683 3.879 ( 0.210 0.309 -0.572) 0.683 3.913 ( -0.152 -1.058 0.657) 1.255 3.913 ( -0.152 1.058 0.657) 1.255 3.981 ( -0.333 -2.823 1.970) 3.458 3.981 ( -0.333 2.823 1.970) 3.459 4.025 ( -0.074 -0.987 0.381) 1.060 4.025 ( -0.074 0.987 0.381) 1.060 4.066 ( 0.120 -1.201 -1.778) 2.149 4.066 ( 0.120 1.201 -1.778) 2.149 4.117 ( 0.101 -1.175 -0.903) 1.485 4.117 ( 0.101 1.175 -0.903) 1.485 4.146 ( 0.128 -1.540 -0.586) 1.653 4.146 ( 0.128 1.540 -0.586) 1.653 4.183 ( -0.041 -0.983 0.203) 1.005 4.183 ( -0.041 0.983 0.203) 1.005 4.201 ( -0.066 -2.831 0.317) 2.849 4.201 ( -0.066 2.831 0.317) 2.849 4.229 ( 0.251 -2.451 -0.962) 2.645 4.229 ( 0.251 2.451 -0.962) 2.645 4.250 ( 0.052 -3.090 -0.511) 3.133 4.250 ( 0.052 3.090 -0.511) 3.133 4.273 ( 0.067 -1.084 -1.571) 1.910 4.273 ( 0.067 1.084 -1.571) 1.910 4.303 ( 0.416 -0.290 -2.350) 2.404 4.303 ( 0.416 0.290 -2.350) 2.404 4.353 ( -0.121 -1.368 -0.093) 1.377 4.353 ( -0.121 1.368 -0.093) 1.377 4.419 ( 0.520 -0.697 -3.105) 3.224 4.419 ( 0.520 0.697 -3.105) 3.224 4.453 ( 0.161 -1.343 -0.151) 1.361 4.453 ( 0.161 1.343 -0.151) 1.361 4.524 ( 0.543 -0.697 -3.269) 3.386 4.524 ( 0.543 0.697 -3.269) 3.386 ======================= Grid point 57 (32/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -1.813 -9.848 10.618) 14.595 0.893 ( -1.813 9.848 10.618) 14.595 0.937 ( -2.911 -11.940 4.942) 13.246 0.937 ( -2.911 11.940 4.942) 13.246 1.089 ( 1.852 -8.422 3.379) 9.262 1.089 ( 1.852 8.422 3.379) 9.262 1.349 ( -0.089 -4.602 -8.335) 9.521 1.349 ( -0.089 4.602 -8.335) 9.521 1.450 ( 1.386 -2.805 -3.490) 4.687 1.450 ( 1.386 2.805 -3.490) 4.687 1.486 ( 2.616 -4.028 -8.216) 9.517 1.486 ( 2.616 4.028 -8.216) 9.517 1.588 ( 0.724 -5.345 -12.778) 13.869 1.588 ( 0.724 5.345 -12.777) 13.869 1.653 ( 1.384 -3.319 -3.680) 5.145 1.653 ( 1.384 3.319 -3.680) 5.145 1.743 ( -0.742 -1.598 1.269) 2.171 1.743 ( -0.742 1.598 1.269) 2.171 1.794 ( -1.394 -2.879 5.445) 6.315 1.794 ( -1.394 2.879 5.445) 6.315 1.822 ( -1.471 -1.107 4.161) 4.550 1.822 ( -1.471 1.107 4.161) 4.550 1.919 ( -1.538 -6.461 8.982) 11.171 1.919 ( -1.538 6.461 8.982) 11.171 1.981 ( -0.745 -2.362 2.064) 3.224 1.981 ( -0.745 2.362 2.064) 3.224 2.031 ( -0.123 -3.802 0.102) 3.805 2.031 ( -0.123 3.802 0.102) 3.805 2.057 ( -1.872 -4.563 4.219) 6.491 2.057 ( -1.872 4.563 4.219) 6.491 2.112 ( -0.137 -3.172 3.080) 4.424 2.112 ( -0.137 3.172 3.080) 4.424 2.161 ( 2.700 -4.085 -1.064) 5.011 2.161 ( 2.700 4.085 -1.064) 5.011 2.210 ( 0.009 -1.272 -1.185) 1.739 2.210 ( 0.009 1.272 -1.185) 1.739 2.292 ( 1.260 -4.360 2.130) 5.013 2.292 ( 1.260 4.360 2.130) 5.013 2.317 ( -0.836 -3.292 -1.327) 3.647 2.317 ( -0.836 3.292 -1.327) 3.647 2.342 ( 1.397 -1.595 1.374) 2.526 2.342 ( 1.397 1.595 1.374) 2.526 2.428 ( -0.573 -2.310 -2.688) 3.591 2.428 ( -0.573 2.311 -2.688) 3.591 2.466 ( -1.675 -5.935 1.499) 6.346 2.466 ( -1.675 5.935 1.499) 6.346 2.491 ( -1.311 -4.975 -2.218) 5.603 2.491 ( -1.311 4.975 -2.218) 5.603 2.517 ( -1.575 -2.313 4.223) 5.066 2.517 ( -1.575 2.313 4.223) 5.066 2.560 ( 1.295 -2.969 2.644) 4.182 2.560 ( 1.295 2.969 2.644) 4.182 2.591 ( -0.804 -7.532 7.687) 10.792 2.591 ( -0.804 7.532 7.687) 10.792 2.638 ( 1.576 -2.009 -0.768) 2.666 2.638 ( 1.576 2.009 -0.768) 2.666 2.682 ( 1.193 -0.330 -1.475) 1.925 2.682 ( 1.193 0.330 -1.475) 1.925 2.720 ( 0.943 -1.855 -0.681) 2.190 2.720 ( 0.943 1.855 -0.681) 2.190 2.772 ( -0.871 -0.490 -0.426) 1.087 2.772 ( -0.871 0.490 -0.426) 1.087 2.819 ( 1.951 -0.558 -0.542) 2.101 2.819 ( 1.951 0.558 -0.542) 2.101 2.835 ( 1.119 -4.337 -1.773) 4.817 2.835 ( 1.119 4.337 -1.773) 4.817 2.873 ( -0.872 -0.968 -1.385) 1.901 2.873 ( -0.872 0.968 -1.385) 1.901 2.927 ( -0.483 -0.488 1.011) 1.222 2.927 ( -0.483 0.488 1.011) 1.222 2.976 ( 0.540 -1.280 -1.879) 2.337 2.976 ( 0.540 1.280 -1.879) 2.337 2.987 ( -0.641 -1.050 -0.007) 1.230 2.987 ( -0.641 1.050 -0.007) 1.230 3.033 ( -0.108 -1.949 -0.599) 2.042 3.033 ( -0.108 1.949 -0.599) 2.042 3.080 ( -1.345 -3.123 -1.275) 3.632 3.080 ( -1.345 3.123 -1.275) 3.632 3.130 ( -1.211 -4.556 -0.308) 4.724 3.130 ( -1.211 4.556 -0.308) 4.724 3.139 ( -1.528 -3.637 1.396) 4.184 3.139 ( -1.528 3.637 1.396) 4.184 3.184 ( 1.654 -2.735 -1.601) 3.575 3.184 ( 1.654 2.735 -1.601) 3.575 3.234 ( 0.133 -3.109 -3.150) 4.428 3.234 ( 0.133 3.109 -3.150) 4.428 3.287 ( 0.362 -3.392 0.596) 3.463 3.287 ( 0.362 3.392 0.596) 3.463 3.339 ( 0.117 -0.104 -0.006) 0.156 3.339 ( 0.116 0.104 -0.006) 0.156 3.397 ( -1.321 -1.747 2.954) 3.678 3.397 ( -1.321 1.747 2.954) 3.678 3.427 ( 1.018 -1.685 1.260) 2.338 3.427 ( 1.018 1.685 1.260) 2.338 3.518 ( 0.103 -1.197 -0.797) 1.441 3.518 ( 0.103 1.197 -0.797) 1.441 3.546 ( 0.220 -0.698 0.746) 1.046 3.546 ( 0.220 0.698 0.746) 1.046 3.609 ( 0.436 -1.764 -2.699) 3.253 3.609 ( 0.436 1.764 -2.699) 3.253 3.659 ( 0.507 -0.508 -0.725) 1.020 3.659 ( 0.507 0.508 -0.724) 1.020 3.694 ( -0.713 -0.977 2.599) 2.867 3.694 ( -0.713 0.977 2.599) 2.867 3.722 ( -0.357 -2.063 -0.386) 2.129 3.722 ( -0.357 2.063 -0.386) 2.129 3.788 ( -0.241 -1.059 1.756) 2.065 3.788 ( -0.241 1.059 1.756) 2.065 3.853 ( 0.101 -2.292 -1.379) 2.676 3.853 ( 0.101 2.292 -1.379) 2.676 3.881 ( 0.174 -0.879 -0.673) 1.121 3.881 ( 0.174 0.879 -0.673) 1.121 3.913 ( -0.069 -1.311 0.569) 1.431 3.913 ( -0.069 1.311 0.569) 1.431 3.979 ( -0.435 -2.938 1.803) 3.475 3.979 ( -0.435 2.938 1.804) 3.475 4.025 ( -0.022 -0.831 0.464) 0.952 4.025 ( -0.022 0.831 0.464) 0.952 4.069 ( 0.633 -1.434 -1.078) 1.902 4.069 ( 0.633 1.434 -1.078) 1.902 4.116 ( 0.139 -1.306 -1.402) 1.921 4.116 ( 0.139 1.306 -1.402) 1.921 4.148 ( 0.196 -1.735 -0.594) 1.844 4.148 ( 0.196 1.735 -0.594) 1.844 4.182 ( -0.051 -1.083 0.159) 1.096 4.182 ( -0.051 1.083 0.159) 1.096 4.201 ( -0.129 -2.777 0.419) 2.811 4.201 ( -0.129 2.777 0.419) 2.811 4.232 ( 0.261 -2.562 -0.969) 2.752 4.232 ( 0.261 2.562 -0.969) 2.752 4.247 ( -0.090 -3.311 -0.659) 3.377 4.247 ( -0.090 3.311 -0.659) 3.377 4.274 ( 0.455 -0.892 -1.443) 1.756 4.274 ( 0.455 0.892 -1.443) 1.756 4.304 ( 0.391 -0.320 -2.131) 2.190 4.304 ( 0.391 0.320 -2.131) 2.190 4.350 ( -0.039 -1.425 -0.436) 1.491 4.350 ( -0.039 1.425 -0.436) 1.491 4.421 ( 0.755 -0.573 -2.992) 3.138 4.421 ( 0.755 0.573 -2.992) 3.138 4.451 ( -0.326 -1.341 -0.163) 1.390 4.451 ( -0.326 1.341 -0.163) 1.390 4.523 ( 0.482 -0.656 -3.213) 3.315 4.523 ( 0.482 0.656 -3.213) 3.315 ======================= Grid point 59 (33/42) ======================= q-point: (-0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -3.166 -9.837 8.190) 13.186 0.877 ( -3.166 9.837 8.190) 13.186 0.894 ( -2.573 -11.489 9.291) 14.998 0.894 ( -2.573 11.489 9.291) 14.998 1.149 ( 2.586 -6.546 2.153) 7.360 1.149 ( 2.586 6.546 2.153) 7.360 1.349 ( 2.786 -6.046 -9.399) 11.518 1.349 ( 2.786 6.046 -9.399) 11.518 1.453 ( 0.253 -3.301 -4.271) 5.404 1.453 ( 0.253 3.302 -4.271) 5.404 1.497 ( 1.444 -2.419 -10.446) 10.819 1.497 ( 1.444 2.419 -10.446) 10.819 1.594 ( 3.825 -4.832 -10.255) 11.964 1.594 ( 3.825 4.833 -10.255) 11.964 1.653 ( -0.588 -3.962 -1.669) 4.340 1.653 ( -0.588 3.962 -1.669) 4.340 1.725 ( -1.411 -2.344 2.012) 3.396 1.725 ( -1.411 2.344 2.012) 3.396 1.787 ( -0.687 -3.119 3.358) 4.635 1.787 ( -0.687 3.119 3.358) 4.635 1.796 ( -2.233 -2.498 2.915) 4.442 1.796 ( -2.233 2.498 2.915) 4.442 1.910 ( -2.254 -6.179 11.992) 13.677 1.910 ( -2.254 6.179 11.992) 13.677 1.977 ( -0.700 -3.463 3.476) 4.956 1.977 ( -0.700 3.463 3.476) 4.956 2.028 ( -1.001 -7.089 3.276) 7.873 2.028 ( -1.001 7.089 3.276) 7.873 2.047 ( 0.123 -1.688 1.185) 2.066 2.047 ( 0.123 1.688 1.185) 2.066 2.117 ( -0.273 -2.202 1.472) 2.663 2.117 ( -0.273 2.202 1.472) 2.663 2.157 ( -0.964 -3.762 -0.677) 3.942 2.157 ( -0.964 3.762 -0.677) 3.942 2.237 ( 1.424 -3.791 -0.906) 4.150 2.237 ( 1.424 3.791 -0.906) 4.150 2.295 ( -0.980 -5.379 2.180) 5.886 2.295 ( -0.980 5.379 2.180) 5.886 2.319 ( 0.419 -2.440 -3.655) 4.415 2.319 ( 0.419 2.440 -3.655) 4.415 2.384 ( 2.379 -5.713 -1.490) 6.365 2.384 ( 2.379 5.713 -1.490) 6.365 2.394 ( -1.619 -2.144 1.471) 3.063 2.394 ( -1.619 2.144 1.471) 3.063 2.448 ( 0.523 -5.727 0.710) 5.794 2.448 ( 0.523 5.727 0.710) 5.794 2.480 ( 0.111 -4.644 1.197) 4.797 2.480 ( 0.111 4.644 1.197) 4.797 2.524 ( 0.733 -3.384 2.653) 4.362 2.524 ( 0.733 3.384 2.653) 4.362 2.576 ( -0.586 -1.571 2.692) 3.172 2.576 ( -0.586 1.571 2.692) 3.172 2.601 ( -0.554 -4.601 1.508) 4.873 2.601 ( -0.554 4.601 1.508) 4.873 2.662 ( 0.183 -0.979 0.572) 1.148 2.662 ( 0.183 0.979 0.572) 1.148 2.691 ( 0.569 -1.970 -2.018) 2.877 2.691 ( 0.569 1.970 -2.018) 2.877 2.720 ( 1.194 -3.479 0.564) 3.721 2.720 ( 1.194 3.479 0.565) 3.721 2.799 ( 1.200 -2.296 -0.733) 2.693 2.799 ( 1.200 2.296 -0.733) 2.693 2.815 ( 0.133 -0.895 0.331) 0.964 2.815 ( 0.133 0.895 0.331) 0.964 2.853 ( 0.623 -1.639 -2.266) 2.865 2.853 ( 0.623 1.639 -2.266) 2.865 2.890 ( 1.582 -1.294 0.071) 2.045 2.890 ( 1.582 1.294 0.071) 2.045 2.916 ( -1.668 -0.539 -0.254) 1.771 2.916 ( -1.668 0.539 -0.254) 1.771 2.953 ( 0.355 -0.856 -0.337) 0.986 2.953 ( 0.355 0.856 -0.337) 0.986 2.978 ( -1.217 -1.619 0.483) 2.082 2.978 ( -1.217 1.619 0.483) 2.082 3.024 ( -1.682 -1.712 -0.933) 2.574 3.024 ( -1.681 1.712 -0.933) 2.574 3.051 ( -0.694 -0.414 0.513) 0.957 3.051 ( -0.694 0.414 0.513) 0.957 3.088 ( -1.836 -2.894 0.131) 3.430 3.088 ( -1.836 2.894 0.131) 3.430 3.139 ( 0.407 -3.538 0.835) 3.658 3.139 ( 0.407 3.538 0.835) 3.658 3.200 ( 0.160 -4.159 -0.987) 4.277 3.200 ( 0.160 4.159 -0.987) 4.277 3.226 ( 1.103 -5.354 -6.859) 8.771 3.226 ( 1.103 5.354 -6.859) 8.771 3.290 ( -0.385 -4.074 2.190) 4.641 3.290 ( -0.385 4.074 2.190) 4.641 3.335 ( -0.676 -0.890 0.449) 1.204 3.335 ( -0.676 0.890 0.450) 1.204 3.389 ( -0.511 -1.701 3.133) 3.601 3.389 ( -0.511 1.701 3.133) 3.601 3.447 ( 0.609 -1.441 0.780) 1.748 3.447 ( 0.609 1.441 0.780) 1.748 3.525 ( 0.592 -0.360 0.838) 1.088 3.525 ( 0.592 0.360 0.839) 1.088 3.551 ( 0.122 -0.729 -0.717) 1.030 3.551 ( 0.122 0.729 -0.717) 1.030 3.609 ( 0.478 -2.154 -2.909) 3.651 3.609 ( 0.478 2.154 -2.909) 3.651 3.663 ( 0.251 -1.799 -1.124) 2.136 3.663 ( 0.251 1.799 -1.124) 2.136 3.692 ( -0.595 -1.636 2.725) 3.233 3.692 ( -0.595 1.636 2.725) 3.233 3.715 ( 0.038 -1.831 -0.266) 1.850 3.715 ( 0.038 1.831 -0.266) 1.850 3.789 ( -0.333 -1.009 1.957) 2.227 3.789 ( -0.333 1.009 1.957) 2.227 3.852 ( 0.230 -2.387 -1.354) 2.754 3.852 ( 0.230 2.387 -1.354) 2.754 3.880 ( -0.090 -0.699 -0.073) 0.708 3.880 ( -0.090 0.699 -0.073) 0.708 3.914 ( -0.052 -1.445 0.567) 1.554 3.914 ( -0.052 1.446 0.567) 1.554 3.978 ( -0.246 -3.174 1.685) 3.601 3.978 ( -0.246 3.174 1.685) 3.602 4.026 ( -0.030 -0.538 0.198) 0.574 4.026 ( -0.030 0.538 0.198) 0.574 4.077 ( 0.422 -1.366 -1.534) 2.097 4.077 ( 0.422 1.366 -1.534) 2.097 4.114 ( 0.136 -0.878 -0.797) 1.194 4.114 ( 0.136 0.878 -0.797) 1.194 4.149 ( 0.130 -1.537 -0.892) 1.782 4.149 ( 0.130 1.538 -0.892) 1.782 4.182 ( 0.016 -1.365 0.006) 1.365 4.182 ( 0.016 1.365 0.005) 1.365 4.200 ( -0.080 -2.784 0.524) 2.834 4.200 ( -0.080 2.784 0.524) 2.834 4.231 ( 0.052 -3.221 -1.053) 3.389 4.231 ( 0.052 3.221 -1.053) 3.389 4.246 ( 0.221 -2.615 -0.937) 2.787 4.246 ( 0.221 2.615 -0.937) 2.787 4.278 ( 0.458 -0.332 -1.699) 1.790 4.278 ( 0.458 0.332 -1.699) 1.790 4.304 ( 0.261 -0.483 -1.821) 1.902 4.304 ( 0.261 0.483 -1.821) 1.902 4.350 ( 0.246 -1.299 -0.577) 1.442 4.350 ( 0.246 1.299 -0.577) 1.442 4.425 ( 0.478 -0.874 -2.793) 2.965 4.425 ( 0.478 0.874 -2.793) 2.965 4.444 ( -0.202 -0.765 0.023) 0.792 4.444 ( -0.202 0.765 0.023) 0.792 4.523 ( 0.510 -0.261 -3.194) 3.245 4.523 ( 0.510 0.261 -3.194) 3.245 ======================= Grid point 65 (34/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 2.928 0.000 -17.382) 17.627 0.921 ( -2.928 0.000 17.382) 17.627 1.206 ( 0.105 0.000 -2.603) 2.605 1.206 ( -0.105 0.000 2.603) 2.605 1.231 ( 0.152 0.000 -0.566) 0.586 1.231 ( -0.152 0.000 0.566) 0.586 1.366 ( 2.777 0.000 -4.443) 5.240 1.366 ( -2.777 0.000 4.443) 5.240 1.408 ( 2.612 0.000 -19.096) 19.274 1.408 ( -2.612 0.000 19.096) 19.274 1.516 ( 2.287 0.000 -11.798) 12.017 1.516 ( -2.287 0.000 11.798) 12.018 1.564 ( -0.633 0.000 -0.618) 0.884 1.564 ( 0.633 0.000 0.618) 0.884 1.571 ( 0.585 0.000 -0.424) 0.723 1.571 ( -0.585 0.000 0.424) 0.723 1.744 ( 3.073 0.000 -1.107) 3.267 1.744 ( -3.073 0.000 1.107) 3.267 1.773 ( 0.819 0.000 -8.943) 8.981 1.773 ( -0.819 0.000 8.944) 8.981 1.824 ( -1.615 0.000 -10.656) 10.777 1.824 ( 1.615 0.000 10.656) 10.777 1.879 ( 1.212 0.000 -25.189) 25.218 1.879 ( -1.212 0.000 25.189) 25.218 1.947 ( -0.822 0.000 -2.779) 2.898 1.947 ( 0.822 0.000 2.779) 2.898 1.957 ( 0.244 0.000 -5.016) 5.022 1.957 ( -0.244 0.000 5.015) 5.021 2.018 ( 2.287 0.000 -1.976) 3.023 2.018 ( -2.287 0.000 1.976) 3.023 2.112 ( -2.470 0.000 -1.119) 2.711 2.112 ( 2.470 0.000 1.119) 2.712 2.189 ( 0.273 0.000 -1.012) 1.048 2.189 ( -0.273 0.000 1.012) 1.048 2.203 ( -1.947 0.000 -2.786) 3.399 2.203 ( 1.947 0.000 2.786) 3.399 2.251 ( 0.712 0.000 -4.189) 4.249 2.251 ( -0.712 0.000 4.189) 4.249 2.315 ( 2.465 0.000 -5.816) 6.317 2.315 ( -2.465 0.000 5.816) 6.317 2.398 ( -1.163 0.000 -1.880) 2.211 2.398 ( 1.163 0.000 1.880) 2.211 2.427 ( -0.781 0.000 -0.093) 0.787 2.427 ( 0.781 0.000 0.093) 0.787 2.452 ( -1.152 0.000 0.200) 1.170 2.452 ( 1.152 0.000 -0.200) 1.170 2.509 ( 2.470 0.000 -5.977) 6.468 2.509 ( -2.470 0.000 5.977) 6.468 2.515 ( 0.689 0.000 -2.259) 2.362 2.515 ( -0.689 0.000 2.260) 2.362 2.534 ( -1.160 0.000 -1.789) 2.132 2.534 ( 1.160 0.000 1.789) 2.132 2.575 ( -0.439 0.000 -2.036) 2.082 2.575 ( 0.439 0.000 2.036) 2.082 2.647 ( -0.592 0.000 -2.125) 2.206 2.647 ( 0.592 0.000 2.125) 2.206 2.660 ( -1.260 0.000 -1.957) 2.328 2.660 ( 1.260 0.000 1.957) 2.328 2.711 ( -2.657 0.000 -1.221) 2.924 2.711 ( 2.657 0.000 1.221) 2.924 2.742 ( -1.943 0.000 -1.683) 2.570 2.742 ( 1.943 0.000 1.683) 2.570 2.799 ( 0.004 0.000 -0.886) 0.886 2.799 ( -0.004 0.000 0.886) 0.886 2.817 ( -0.913 0.000 -2.395) 2.563 2.817 ( 0.913 0.000 2.395) 2.563 2.892 ( 1.914 0.000 -1.120) 2.217 2.892 ( -1.914 0.000 1.120) 2.217 2.936 ( 1.430 0.000 -0.661) 1.575 2.936 ( -1.430 0.000 0.661) 1.575 2.983 ( 0.547 0.000 -1.079) 1.210 2.983 ( -0.547 0.000 1.079) 1.210 3.028 ( 0.703 0.000 -1.290) 1.470 3.028 ( -0.703 0.000 1.290) 1.470 3.072 ( -1.325 0.000 -3.295) 3.552 3.072 ( 1.325 0.000 3.295) 3.552 3.083 ( -0.863 0.000 0.028) 0.863 3.083 ( 0.863 0.000 -0.027) 0.864 3.160 ( -0.552 0.000 -1.136) 1.263 3.160 ( 0.552 0.000 1.136) 1.263 3.191 ( 1.250 0.000 -1.569) 2.006 3.191 ( -1.250 0.000 1.569) 2.006 3.200 ( 0.027 0.000 -1.050) 1.051 3.200 ( -0.027 0.000 1.050) 1.051 3.253 ( -1.013 0.000 -1.009) 1.429 3.253 ( 1.013 0.000 1.009) 1.429 3.306 ( 0.222 0.000 -2.556) 2.566 3.306 ( -0.222 0.000 2.556) 2.566 3.372 ( 1.133 0.000 -1.191) 1.644 3.372 ( -1.132 0.000 1.191) 1.644 3.438 ( 1.861 0.000 -2.958) 3.495 3.438 ( -1.861 0.000 2.958) 3.495 3.477 ( -0.220 0.000 -0.364) 0.425 3.477 ( 0.220 0.000 0.364) 0.425 3.504 ( -0.007 0.000 -3.858) 3.858 3.504 ( 0.007 0.000 3.858) 3.858 3.553 ( 0.794 0.000 -5.694) 5.750 3.553 ( -0.794 0.000 5.694) 5.750 3.610 ( 1.037 0.000 -5.221) 5.323 3.610 ( -1.037 0.000 5.221) 5.323 3.655 ( 0.551 0.000 -2.579) 2.637 3.655 ( -0.551 0.000 2.579) 2.637 3.688 ( 0.246 0.000 -0.598) 0.646 3.688 ( -0.246 0.000 0.598) 0.646 3.732 ( -0.189 0.000 -0.394) 0.437 3.732 ( 0.189 0.000 0.394) 0.437 3.741 ( 0.315 0.000 -1.813) 1.840 3.741 ( -0.315 0.000 1.813) 1.840 3.751 ( 0.316 0.000 -0.794) 0.855 3.751 ( -0.316 0.000 0.794) 0.855 3.788 ( 1.094 0.000 -5.351) 5.461 3.788 ( -1.094 0.000 5.351) 5.462 3.841 ( -0.422 0.000 -3.331) 3.358 3.841 ( 0.422 0.000 3.331) 3.358 3.908 ( 0.103 0.000 -3.038) 3.039 3.908 ( -0.103 0.000 3.038) 3.039 4.001 ( 0.161 0.000 -1.450) 1.459 4.001 ( -0.161 0.000 1.450) 1.459 4.036 ( 0.740 0.000 -1.885) 2.025 4.036 ( -0.740 0.000 1.885) 2.025 4.129 ( 0.159 0.000 -2.478) 2.483 4.129 ( -0.159 0.000 2.478) 2.483 4.161 ( 0.689 0.000 -1.392) 1.553 4.161 ( -0.689 0.000 1.392) 1.553 4.164 ( 0.273 0.000 -1.097) 1.130 4.164 ( -0.273 0.000 1.097) 1.130 4.182 ( 0.315 0.000 -1.334) 1.370 4.182 ( -0.315 0.000 1.334) 1.370 4.233 ( 0.416 0.000 -2.136) 2.176 4.233 ( -0.416 0.000 2.136) 2.176 4.272 ( 0.337 0.000 -1.372) 1.413 4.272 ( -0.337 0.000 1.372) 1.413 4.279 ( 0.372 0.000 -2.745) 2.770 4.279 ( -0.372 0.000 2.745) 2.770 4.312 ( 1.036 0.000 -7.344) 7.417 4.312 ( -1.036 0.000 7.344) 7.417 4.344 ( 0.050 0.000 -1.193) 1.194 4.344 ( -0.050 0.000 1.193) 1.194 4.449 ( 0.131 0.000 -0.672) 0.684 4.449 ( -0.131 0.000 0.672) 0.684 4.507 ( 0.144 0.000 -1.369) 1.376 4.507 ( -0.144 0.000 1.369) 1.376 4.561 ( 0.236 0.000 -0.613) 0.657 4.561 ( -0.236 0.000 0.613) 0.657 ======================= Grid point 67 (35/42) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -2.727 0.000 15.923) 16.155 0.919 ( 2.631 0.000 -17.777) 17.971 1.199 ( 0.201 0.000 -2.204) 2.214 1.205 ( -0.244 0.000 0.584) 0.633 1.234 ( -0.128 0.000 0.187) 0.226 1.235 ( -0.094 0.000 1.788) 1.791 1.314 ( -3.398 0.000 6.182) 7.054 1.350 ( -2.528 0.000 -3.761) 4.531 1.406 ( 3.299 0.000 -17.843) 18.146 1.422 ( -1.901 0.000 17.344) 17.448 1.484 ( -3.017 0.000 2.354) 3.826 1.494 ( -3.734 0.000 7.562) 8.434 1.504 ( -2.978 0.000 8.495) 9.002 1.527 ( 1.041 0.000 -13.867) 13.906 1.642 ( 3.410 0.000 -3.940) 5.211 1.654 ( 3.856 0.000 -0.465) 3.884 1.723 ( 1.120 0.000 1.576) 1.934 1.791 ( 2.354 0.000 -2.046) 3.119 1.798 ( 5.834 0.000 -14.431) 15.566 1.802 ( 0.555 0.000 8.089) 8.108 1.834 ( 4.616 0.000 -1.949) 5.011 1.844 ( 2.396 0.000 -18.960) 19.111 1.868 ( -0.274 0.000 5.546) 5.552 1.917 ( -2.140 0.000 15.783) 15.927 1.942 ( -2.839 0.000 -0.804) 2.950 1.956 ( 2.606 0.000 -9.386) 9.741 1.958 ( 1.114 0.000 5.520) 5.632 1.965 ( -0.932 0.000 5.403) 5.483 1.982 ( -2.191 0.000 2.831) 3.580 2.027 ( -1.139 0.000 3.737) 3.907 2.084 ( 1.069 0.000 -0.200) 1.088 2.143 ( 0.568 0.000 -0.266) 0.628 2.173 ( -0.018 0.000 -1.841) 1.841 2.202 ( 1.437 0.000 0.653) 1.578 2.204 ( 1.501 0.000 -0.447) 1.566 2.235 ( 0.320 0.000 -0.151) 0.354 2.260 ( -0.025 0.000 2.176) 2.176 2.270 ( 1.112 0.000 -1.578) 1.931 2.294 ( -1.310 0.000 4.398) 4.589 2.314 ( -1.627 0.000 -5.180) 5.430 2.336 ( -1.120 0.000 -5.001) 5.125 2.369 ( -2.867 0.000 2.853) 4.045 2.391 ( -4.162 0.000 7.349) 8.446 2.398 ( 1.239 0.000 -1.239) 1.752 2.437 ( -5.207 0.000 1.471) 5.411 2.448 ( -2.177 0.000 2.575) 3.372 2.467 ( -4.050 0.000 2.070) 4.549 2.477 ( -3.115 0.000 1.955) 3.677 2.493 ( -1.907 0.000 -10.009) 10.189 2.509 ( -0.310 0.000 -5.113) 5.122 2.547 ( 0.744 0.000 3.041) 3.131 2.561 ( 0.038 0.000 -0.289) 0.292 2.583 ( 4.203 0.000 0.251) 4.211 2.592 ( 0.175 0.000 1.589) 1.599 2.629 ( -1.796 0.000 3.697) 4.110 2.633 ( 3.164 0.000 -1.872) 3.676 2.671 ( 0.178 0.000 1.923) 1.931 2.673 ( 1.734 0.000 0.823) 1.919 2.715 ( 1.581 0.000 -1.166) 1.965 2.727 ( 0.648 0.000 -0.699) 0.953 2.753 ( -0.757 0.000 -0.323) 0.823 2.782 ( 2.189 0.000 -0.918) 2.374 2.810 ( 1.212 0.000 -0.305) 1.250 2.823 ( 2.873 0.000 1.085) 3.071 2.842 ( 0.326 0.000 1.899) 1.927 2.859 ( 1.044 0.000 -0.434) 1.130 2.866 ( 3.601 0.000 -1.769) 4.012 2.902 ( -2.227 0.000 0.936) 2.415 2.920 ( 1.025 0.000 -2.617) 2.811 2.939 ( 0.116 0.000 -0.961) 0.968 2.949 ( -3.648 0.000 0.409) 3.671 2.966 ( -2.250 0.000 -1.504) 2.707 3.021 ( -1.020 0.000 2.170) 2.397 3.027 ( -0.787 0.000 -1.381) 1.589 3.051 ( 1.327 0.000 -4.685) 4.870 3.066 ( 0.719 0.000 -3.426) 3.500 3.095 ( 0.432 0.000 1.028) 1.115 3.108 ( 0.606 0.000 3.836) 3.883 3.162 ( 0.319 0.000 1.071) 1.118 3.170 ( -1.192 0.000 1.288) 1.755 3.190 ( 1.927 0.000 1.054) 2.197 3.197 ( 0.075 0.000 1.020) 1.023 3.201 ( 0.283 0.000 -0.253) 0.380 3.206 ( 0.138 0.000 -0.105) 0.173 3.236 ( -0.623 0.000 -0.546) 0.828 3.266 ( -0.147 0.000 -0.901) 0.913 3.309 ( 1.244 0.000 -4.260) 4.438 3.312 ( 0.094 0.000 2.035) 2.037 3.357 ( -0.781 0.000 4.004) 4.079 3.379 ( 0.054 0.000 -0.934) 0.936 3.419 ( -1.342 0.000 5.095) 5.269 3.445 ( -0.853 0.000 -0.384) 0.935 3.474 ( -0.066 0.000 -2.165) 2.166 3.481 ( -0.102 0.000 0.453) 0.464 3.499 ( 1.351 0.000 -4.626) 4.820 3.506 ( -0.832 0.000 3.570) 3.666 3.551 ( 0.920 0.000 -5.462) 5.539 3.553 ( -0.479 0.000 2.249) 2.299 3.605 ( -0.932 0.000 4.343) 4.442 3.611 ( 0.753 0.000 -4.518) 4.580 3.654 ( -0.493 0.000 3.008) 3.048 3.656 ( 0.312 0.000 -2.107) 2.130 3.689 ( 0.218 0.000 0.210) 0.303 3.693 ( 0.259 0.000 0.170) 0.310 3.727 ( -0.016 0.000 -0.923) 0.923 3.734 ( -0.104 0.000 0.452) 0.464 3.739 ( -0.521 0.000 2.385) 2.442 3.740 ( 0.245 0.000 -1.836) 1.852 3.748 ( -0.231 0.000 0.490) 0.541 3.751 ( -0.137 0.000 -0.737) 0.749 3.785 ( -0.870 0.000 4.873) 4.950 3.788 ( 0.677 0.000 -5.281) 5.325 3.840 ( 1.235 0.000 -3.095) 3.332 3.863 ( 0.341 0.000 3.619) 3.635 3.897 ( -0.009 0.000 -2.885) 2.885 3.908 ( -0.683 0.000 2.608) 2.696 3.999 ( -0.763 0.000 2.446) 2.562 3.999 ( 0.042 0.000 -1.276) 1.276 4.031 ( -0.213 0.000 1.240) 1.258 4.039 ( 0.177 0.000 -2.158) 2.165 4.128 ( 0.430 0.000 -1.934) 1.981 4.132 ( -0.282 0.000 1.842) 1.863 4.157 ( -0.117 0.000 1.463) 1.468 4.164 ( 0.066 0.000 -0.569) 0.573 4.165 ( -0.046 0.000 1.333) 1.334 4.170 ( 0.460 0.000 -1.144) 1.233 4.182 ( -0.017 0.000 0.397) 0.398 4.184 ( 0.280 0.000 -1.272) 1.302 4.233 ( -0.347 0.000 2.221) 2.248 4.234 ( 0.340 0.000 -2.025) 2.053 4.272 ( -0.038 0.000 0.739) 0.740 4.275 ( -0.027 0.000 0.630) 0.631 4.281 ( 1.170 0.000 -5.241) 5.370 4.282 ( -0.343 0.000 3.770) 3.785 4.307 ( 0.725 0.000 -6.921) 6.959 4.310 ( -1.490 0.000 6.831) 6.991 4.342 ( 0.108 0.000 -1.138) 1.143 4.344 ( -0.313 0.000 1.226) 1.266 4.448 ( -0.018 0.000 -0.772) 0.772 4.448 ( -0.238 0.000 0.783) 0.818 4.515 ( 1.024 0.000 -0.499) 1.139 4.516 ( 0.503 0.000 1.505) 1.587 4.551 ( -0.895 0.000 -0.209) 0.919 4.555 ( -0.628 0.000 -0.909) 1.105 ======================= Grid point 68 (36/42) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 2.646 0.000 -16.254) 16.468 0.916 ( -2.646 0.000 16.253) 16.467 1.202 ( 0.417 0.000 -0.699) 0.814 1.202 ( -0.417 0.000 0.699) 0.814 1.230 ( -0.257 0.000 -0.199) 0.325 1.230 ( 0.259 0.000 0.199) 0.326 1.306 ( -0.401 0.000 -5.212) 5.228 1.306 ( 0.403 0.000 5.214) 5.229 1.421 ( 3.524 0.000 -15.587) 15.980 1.421 ( -3.522 0.000 15.586) 15.979 1.463 ( 0.502 0.000 -0.427) 0.659 1.463 ( -0.501 0.000 0.426) 0.658 1.501 ( 1.316 0.000 -15.515) 15.571 1.501 ( -1.314 0.000 15.518) 15.573 1.670 ( 1.078 0.000 -2.128) 2.386 1.670 ( -1.078 0.000 2.128) 2.386 1.794 ( -3.706 0.000 0.200) 3.711 1.794 ( 3.706 0.000 -0.201) 3.712 1.824 ( 1.370 0.000 -12.867) 12.940 1.824 ( -1.369 0.000 12.869) 12.942 1.867 ( 1.795 0.000 -6.589) 6.829 1.867 ( -1.795 0.000 6.591) 6.831 1.892 ( 3.691 0.000 -7.854) 8.678 1.892 ( -3.691 0.000 7.856) 8.679 1.917 ( 3.405 0.000 -2.296) 4.107 1.917 ( -3.403 0.000 2.294) 4.104 1.974 ( -0.930 0.000 -0.657) 1.139 1.974 ( 0.932 0.000 0.657) 1.140 2.008 ( 5.229 0.000 -14.546) 15.457 2.008 ( -5.225 0.000 14.543) 15.453 2.123 ( -1.967 0.000 -1.404) 2.417 2.123 ( 1.966 0.000 1.404) 2.416 2.196 ( -2.771 0.000 -0.336) 2.791 2.196 ( 2.773 0.000 0.335) 2.793 2.240 ( -0.863 0.000 -0.644) 1.077 2.240 ( 0.849 0.000 0.637) 1.061 2.247 ( -1.192 0.000 -0.627) 1.347 2.247 ( 1.214 0.000 0.629) 1.367 2.279 ( 0.834 0.000 -6.068) 6.125 2.279 ( -0.835 0.000 6.072) 6.129 2.366 ( -0.857 0.000 -3.175) 3.288 2.366 ( 0.853 0.000 3.180) 3.292 2.380 ( 4.774 0.000 -4.063) 6.269 2.380 ( -4.774 0.000 4.071) 6.274 2.401 ( -1.902 0.000 -11.783) 11.935 2.401 ( 1.908 0.000 11.767) 11.921 2.440 ( -0.876 0.000 -2.064) 2.243 2.440 ( 0.876 0.000 2.063) 2.242 2.455 ( -1.978 0.000 -3.119) 3.693 2.455 ( 1.978 0.000 3.122) 3.696 2.576 ( -1.306 0.000 -0.921) 1.598 2.576 ( 1.306 0.000 0.921) 1.598 2.595 ( 2.205 0.000 -1.458) 2.643 2.595 ( -2.205 0.000 1.458) 2.643 2.651 ( -1.065 0.000 -2.580) 2.791 2.651 ( 1.065 0.000 2.581) 2.792 2.691 ( -0.293 0.000 -1.926) 1.948 2.691 ( 0.296 0.000 1.926) 1.948 2.717 ( -1.279 0.000 -1.414) 1.907 2.717 ( 1.280 0.000 1.414) 1.907 2.801 ( -1.784 0.000 -0.350) 1.818 2.801 ( 1.785 0.000 0.351) 1.820 2.823 ( -3.501 0.000 -1.843) 3.956 2.823 ( 3.500 0.000 1.842) 3.955 2.855 ( -0.031 0.000 -2.030) 2.030 2.855 ( 0.034 0.000 2.029) 2.029 2.892 ( -3.356 0.000 -2.049) 3.932 2.892 ( 3.353 0.000 2.050) 3.930 2.915 ( -0.193 0.000 -4.231) 4.236 2.915 ( 0.198 0.000 4.228) 4.233 2.940 ( 1.756 0.000 -0.748) 1.909 2.940 ( -1.755 0.000 0.747) 1.907 3.014 ( 0.093 0.000 -1.721) 1.724 3.014 ( -0.090 0.000 1.721) 1.723 3.062 ( -0.333 0.000 -0.999) 1.053 3.062 ( 0.338 0.000 0.994) 1.050 3.116 ( 1.093 0.000 -1.916) 2.206 3.116 ( -1.091 0.000 1.918) 2.207 3.160 ( 0.237 0.000 -0.093) 0.254 3.160 ( -0.234 0.000 0.097) 0.253 3.205 ( 0.362 0.000 -1.188) 1.241 3.205 ( -0.363 0.000 1.220) 1.273 3.208 ( -0.431 0.000 -1.137) 1.216 3.208 ( 0.441 0.000 1.093) 1.179 3.243 ( -1.191 0.000 -3.291) 3.500 3.243 ( 1.191 0.000 3.296) 3.505 3.316 ( 0.486 0.000 -2.469) 2.516 3.316 ( -0.484 0.000 2.467) 2.514 3.369 ( -0.541 0.000 -2.653) 2.708 3.369 ( 0.543 0.000 2.655) 2.710 3.423 ( -0.267 0.000 -4.297) 4.305 3.423 ( 0.273 0.000 4.302) 4.311 3.474 ( 0.548 0.000 -0.356) 0.654 3.474 ( -0.546 0.000 0.348) 0.648 3.505 ( 0.779 0.000 -5.032) 5.092 3.505 ( -0.769 0.000 5.037) 5.095 3.552 ( 0.186 0.000 -1.260) 1.274 3.552 ( -0.186 0.000 1.259) 1.272 3.608 ( 0.087 0.000 -3.197) 3.198 3.608 ( -0.086 0.000 3.195) 3.196 3.654 ( 0.299 0.000 -2.505) 2.523 3.654 ( -0.299 0.000 2.506) 2.524 3.693 ( 0.261 0.000 -0.502) 0.565 3.693 ( -0.261 0.000 0.503) 0.567 3.730 ( 0.591 0.000 -1.221) 1.356 3.730 ( -0.588 0.000 1.218) 1.352 3.739 ( 0.350 0.000 -2.794) 2.816 3.739 ( -0.350 0.000 2.792) 2.813 3.747 ( -0.025 0.000 -0.293) 0.294 3.747 ( 0.025 0.000 0.297) 0.298 3.785 ( 0.674 0.000 -4.885) 4.932 3.785 ( -0.674 0.000 4.886) 4.932 3.858 ( 1.495 0.000 -2.598) 2.997 3.858 ( -1.491 0.000 2.594) 2.992 3.902 ( 0.816 0.000 -1.800) 1.976 3.902 ( -0.813 0.000 1.801) 1.976 3.996 ( 0.236 0.000 -2.220) 2.233 3.996 ( -0.237 0.000 2.224) 2.236 4.034 ( -0.017 0.000 -1.595) 1.595 4.034 ( 0.019 0.000 1.593) 1.593 4.131 ( 0.386 0.000 -1.460) 1.510 4.131 ( -0.384 0.000 1.460) 1.510 4.162 ( -0.128 0.000 -0.710) 0.722 4.162 ( 0.129 0.000 0.707) 0.719 4.169 ( -0.064 0.000 -1.243) 1.244 4.169 ( 0.064 0.000 1.244) 1.246 4.184 ( -0.053 0.000 -0.398) 0.401 4.184 ( 0.053 0.000 0.399) 0.402 4.233 ( 0.275 0.000 -2.107) 2.125 4.233 ( -0.274 0.000 2.108) 2.126 4.274 ( 0.131 0.000 -0.063) 0.145 4.274 ( -0.131 0.000 0.063) 0.145 4.286 ( 0.860 0.000 -5.144) 5.216 4.286 ( -0.860 0.000 5.145) 5.216 4.303 ( 1.234 0.000 -6.451) 6.568 4.303 ( -1.234 0.000 6.451) 6.568 4.342 ( 0.318 0.000 -1.299) 1.337 4.342 ( -0.317 0.000 1.299) 1.337 4.447 ( 0.143 0.000 -0.811) 0.824 4.447 ( -0.143 0.000 0.811) 0.823 4.530 ( -0.391 0.000 -0.985) 1.060 4.530 ( 0.388 0.000 0.982) 1.056 4.538 ( -0.661 0.000 -0.359) 0.752 4.538 ( 0.667 0.000 0.363) 0.759 ======================= Grid point 71 (37/42) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 2.880 3.961 -14.663) 15.459 0.962 ( -2.880 3.960 14.663) 15.459 1.151 ( 0.462 -5.332 -4.381) 6.917 1.151 ( -0.462 -5.332 4.382) 6.917 1.206 ( 1.152 -4.335 -14.138) 14.832 1.206 ( -1.152 -4.335 14.138) 14.832 1.253 ( 0.760 -3.656 -5.217) 6.416 1.253 ( -0.760 -3.656 5.217) 6.416 1.368 ( 0.004 -10.046 -1.343) 10.135 1.368 ( -0.003 -10.046 1.343) 10.135 1.424 ( 4.517 -2.854 -10.368) 11.663 1.424 ( -4.517 -2.854 10.368) 11.663 1.486 ( 0.141 2.695 -5.814) 6.410 1.486 ( -0.141 2.695 5.814) 6.409 1.641 ( -2.979 1.738 -1.008) 3.594 1.641 ( 2.979 1.738 1.008) 3.594 1.759 ( 2.215 -1.029 -2.468) 3.472 1.759 ( -2.215 -1.029 2.468) 3.472 1.801 ( -1.089 1.835 -2.579) 3.348 1.801 ( 1.089 1.835 2.579) 3.348 1.870 ( 1.828 -2.970 -0.650) 3.548 1.870 ( -1.828 -2.970 0.650) 3.548 1.954 ( 1.759 8.747 -13.912) 16.527 1.954 ( -1.759 8.747 13.912) 16.527 1.967 ( -0.444 0.522 -2.079) 2.189 1.967 ( 0.444 0.522 2.079) 2.189 2.013 ( 1.983 0.589 -11.842) 12.022 2.013 ( -1.983 0.589 11.842) 12.022 2.076 ( 0.143 6.612 -3.861) 7.658 2.076 ( -0.143 6.612 3.861) 7.658 2.125 ( 0.034 1.215 -1.866) 2.227 2.125 ( -0.034 1.215 1.866) 2.227 2.154 ( 1.786 1.378 -13.400) 13.588 2.154 ( -1.786 1.378 13.400) 13.588 2.208 ( 1.179 -0.233 -5.050) 5.191 2.208 ( -1.179 -0.233 5.050) 5.191 2.267 ( -0.295 6.392 -2.175) 6.759 2.267 ( 0.295 6.392 2.176) 6.759 2.296 ( 0.512 -1.126 -5.351) 5.492 2.296 ( -0.512 -1.126 5.351) 5.492 2.355 ( 2.554 -3.665 -1.949) 4.873 2.355 ( -2.554 -3.665 1.949) 4.873 2.425 ( -0.332 0.575 -2.055) 2.160 2.425 ( 0.332 0.575 2.055) 2.160 2.460 ( 0.134 -2.636 -1.536) 3.054 2.460 ( -0.134 -2.636 1.536) 3.054 2.506 ( 3.029 0.285 -2.917) 4.215 2.506 ( -3.029 0.285 2.917) 4.215 2.544 ( -1.260 0.624 -4.467) 4.683 2.544 ( 1.260 0.624 4.467) 4.683 2.581 ( -0.387 -0.755 -0.939) 1.266 2.581 ( 0.387 -0.755 0.939) 1.266 2.616 ( 0.382 1.441 -2.229) 2.681 2.616 ( -0.382 1.441 2.229) 2.681 2.645 ( -0.323 1.584 -5.019) 5.273 2.645 ( 0.323 1.584 5.019) 5.273 2.669 ( 1.064 4.241 -5.761) 7.233 2.669 ( -1.064 4.241 5.761) 7.233 2.705 ( -0.629 -0.702 -4.821) 4.913 2.705 ( 0.629 -0.702 4.821) 4.913 2.773 ( -1.879 2.610 -0.514) 3.257 2.773 ( 1.879 2.610 0.514) 3.257 2.798 ( 0.217 1.462 -2.916) 3.269 2.798 ( -0.217 1.462 2.916) 3.269 2.841 ( -0.948 1.096 -0.608) 1.571 2.841 ( 0.948 1.096 0.608) 1.571 2.879 ( -0.272 -1.772 -1.451) 2.306 2.879 ( 0.272 -1.772 1.451) 2.306 2.921 ( -1.551 -2.224 -0.958) 2.876 2.921 ( 1.551 -2.224 0.958) 2.876 2.956 ( -0.152 -0.304 -1.817) 1.848 2.956 ( 0.152 -0.304 1.817) 1.848 3.006 ( 0.995 -1.704 -1.540) 2.504 3.006 ( -0.995 -1.704 1.540) 2.504 3.028 ( -0.610 -1.717 -1.534) 2.382 3.028 ( 0.610 -1.717 1.534) 2.382 3.095 ( -1.131 0.488 -4.661) 4.821 3.095 ( 1.131 0.488 4.661) 4.821 3.117 ( 1.188 -2.914 -2.677) 4.131 3.117 ( -1.188 -2.914 2.677) 4.131 3.162 ( -0.904 -2.364 -0.743) 2.637 3.162 ( 0.904 -2.364 0.743) 2.637 3.190 ( -0.068 -0.841 -2.026) 2.194 3.190 ( 0.068 -0.841 2.026) 2.194 3.247 ( 2.764 -5.246 -4.785) 7.620 3.247 ( -2.764 -5.246 4.785) 7.620 3.267 ( -0.326 -2.393 -2.159) 3.239 3.267 ( 0.326 -2.393 2.159) 3.240 3.370 ( 0.232 0.804 -3.745) 3.837 3.370 ( -0.232 0.805 3.745) 3.838 3.392 ( -0.424 -2.138 -1.848) 2.858 3.392 ( 0.424 -2.138 1.848) 2.858 3.482 ( -0.119 -0.365 -4.258) 4.275 3.482 ( 0.119 -0.365 4.258) 4.275 3.507 ( -0.155 0.609 -1.184) 1.340 3.507 ( 0.155 0.609 1.184) 1.340 3.552 ( -0.026 1.802 -1.581) 2.397 3.552 ( 0.026 1.802 1.581) 2.397 3.600 ( 0.255 -1.786 -1.935) 2.646 3.600 ( -0.255 -1.786 1.935) 2.646 3.652 ( 0.623 0.017 -0.962) 1.146 3.652 ( -0.623 0.017 0.962) 1.146 3.687 ( -0.251 -0.944 -0.693) 1.197 3.687 ( 0.251 -0.944 0.693) 1.197 3.746 ( 0.337 2.360 -3.162) 3.960 3.746 ( -0.337 2.360 3.162) 3.960 3.776 ( 0.384 1.869 -2.588) 3.215 3.776 ( -0.384 1.869 2.588) 3.215 3.807 ( -0.040 2.385 -1.627) 2.887 3.807 ( 0.040 2.385 1.627) 2.887 3.824 ( 0.269 4.949 -1.121) 5.082 3.824 ( -0.269 4.949 1.121) 5.082 3.909 ( 0.350 3.816 -2.095) 4.367 3.909 ( -0.350 3.816 2.095) 4.367 3.931 ( 0.148 2.178 -1.809) 2.835 3.931 ( -0.148 2.178 1.809) 2.835 4.010 ( 0.427 1.294 -0.925) 1.647 4.010 ( -0.427 1.294 0.925) 1.647 4.040 ( 0.833 0.554 -3.771) 3.901 4.040 ( -0.833 0.554 3.771) 3.901 4.118 ( 0.050 -0.911 -1.957) 2.159 4.118 ( -0.050 -0.911 1.957) 2.159 4.154 ( 0.584 -0.742 -2.023) 2.233 4.154 ( -0.584 -0.742 2.023) 2.233 4.164 ( 0.301 0.765 -1.127) 1.395 4.164 ( -0.301 0.765 1.127) 1.395 4.197 ( 0.522 1.087 -2.393) 2.679 4.197 ( -0.522 1.087 2.392) 2.679 4.227 ( 0.350 -0.514 -1.856) 1.957 4.227 ( -0.350 -0.514 1.856) 1.958 4.259 ( 0.232 -1.136 -1.861) 2.193 4.259 ( -0.232 -1.136 1.861) 2.193 4.275 ( 0.633 -0.479 -3.690) 3.774 4.275 ( -0.633 -0.479 3.690) 3.775 4.298 ( 0.827 -1.283 -5.850) 6.046 4.298 ( -0.827 -1.283 5.850) 6.046 4.334 ( 0.018 -1.045 -1.363) 1.717 4.334 ( -0.018 -1.045 1.363) 1.717 4.432 ( -0.063 -2.194 -0.308) 2.217 4.432 ( 0.063 -2.194 0.308) 2.217 4.486 ( 0.663 -1.626 -1.938) 2.615 4.486 ( -0.663 -1.626 1.938) 2.615 4.521 ( 0.067 -3.075 -1.215) 3.307 4.521 ( -0.067 -3.075 1.215) 3.307 ======================= Grid point 73 (38/42) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -2.098 3.607 10.891) 11.663 0.964 ( 1.591 4.255 -12.148) 12.970 1.147 ( 0.610 -6.313 -0.388) 6.355 1.174 ( 0.359 -2.069 4.440) 4.911 1.199 ( 3.096 -7.551 -17.220) 19.056 1.223 ( -2.165 -3.498 4.504) 6.100 1.224 ( -0.858 -2.115 8.528) 8.828 1.259 ( -0.652 -1.939 -1.224) 2.383 1.334 ( -0.529 -8.662 -2.451) 9.018 1.366 ( -3.563 -6.951 12.519) 14.756 1.400 ( -0.433 -8.502 1.363) 8.621 1.442 ( -0.188 -4.248 -11.239) 12.016 1.465 ( 0.112 4.784 -3.693) 6.045 1.477 ( -2.173 3.052 5.692) 6.815 1.638 ( 2.914 1.842 -0.536) 3.489 1.714 ( 3.732 -1.621 1.804) 4.451 1.727 ( -1.397 1.417 0.810) 2.148 1.772 ( 1.282 -1.168 -3.298) 3.726 1.805 ( 0.094 -2.374 -0.201) 2.385 1.837 ( 1.113 -1.350 0.016) 1.750 1.859 ( 1.211 0.378 1.560) 2.011 1.898 ( 1.319 -2.610 0.821) 3.037 1.923 ( -2.802 3.925 5.717) 7.479 1.941 ( 1.030 5.880 -10.234) 11.848 1.979 ( -0.975 2.554 3.367) 4.337 2.002 ( 1.441 3.018 1.344) 3.605 2.018 ( 1.585 4.086 -8.167) 9.268 2.031 ( 2.654 4.980 -0.805) 5.700 2.056 ( -0.797 2.554 4.664) 5.377 2.077 ( -0.998 6.784 -1.916) 7.119 2.116 ( -0.164 0.138 -2.610) 2.619 2.130 ( -1.033 1.802 4.220) 4.704 2.160 ( 2.159 1.413 -1.668) 3.072 2.171 ( 0.690 0.496 1.678) 1.881 2.201 ( -0.717 -1.188 3.778) 4.025 2.220 ( 1.447 0.939 -4.490) 4.810 2.261 ( -2.704 0.960 1.984) 3.488 2.267 ( -0.243 2.069 -1.392) 2.505 2.268 ( -0.506 1.902 1.622) 2.550 2.301 ( 0.115 0.502 2.252) 2.310 2.327 ( -0.660 0.258 2.012) 2.133 2.362 ( -1.322 -1.593 -5.163) 5.562 2.389 ( -3.970 3.347 2.097) 5.600 2.425 ( -1.438 -0.287 4.390) 4.628 2.438 ( 3.085 -0.708 -0.246) 3.174 2.473 ( -3.725 1.889 -4.411) 6.075 2.495 ( 0.570 -3.930 1.264) 4.167 2.507 ( 0.953 1.165 -0.449) 1.571 2.552 ( 1.678 -0.898 -1.974) 2.742 2.557 ( -1.458 1.930 3.815) 4.517 2.567 ( -1.056 1.323 -2.408) 2.944 2.573 ( -0.523 1.951 3.662) 4.182 2.607 ( -1.239 -0.507 2.987) 3.273 2.626 ( -0.174 2.687 -3.537) 4.445 2.630 ( -1.834 4.852 5.980) 7.916 2.648 ( 0.834 -1.130 0.543) 1.506 2.657 ( 0.964 2.737 -3.851) 4.822 2.676 ( -0.416 -3.677 -0.396) 3.721 2.694 ( 1.125 0.120 -0.763) 1.364 2.721 ( -0.480 2.356 -1.627) 2.903 2.742 ( 0.544 2.438 -0.850) 2.639 2.791 ( 0.944 -0.545 -0.140) 1.099 2.817 ( 1.318 0.764 1.346) 2.033 2.826 ( 1.524 -0.448 2.812) 3.230 2.844 ( -1.041 0.387 0.453) 1.200 2.852 ( 0.212 -1.826 -1.913) 2.653 2.878 ( 1.194 0.475 -1.680) 2.115 2.886 ( -0.349 -1.397 -0.415) 1.498 2.916 ( 1.304 -0.091 1.116) 1.719 2.931 ( -1.137 -0.402 -0.315) 1.246 2.942 ( 0.305 0.000 -1.900) 1.924 2.956 ( -0.744 -0.260 -0.237) 0.823 2.992 ( -0.356 -1.220 0.262) 1.298 3.012 ( -0.692 -1.086 0.737) 1.483 3.026 ( 1.635 -1.537 -2.174) 3.124 3.043 ( 0.684 -1.589 -0.717) 1.873 3.081 ( 0.621 -0.359 -2.481) 2.583 3.101 ( 0.155 -1.983 -1.398) 2.431 3.114 ( -0.954 -2.557 2.320) 3.582 3.132 ( -1.793 -2.298 2.031) 3.552 3.140 ( 1.536 -2.651 -1.847) 3.578 3.177 ( 0.530 -2.310 -2.408) 3.379 3.185 ( -0.001 0.094 4.039) 4.040 3.200 ( -0.134 -1.594 -1.673) 2.315 3.219 ( -1.915 -8.530 7.103) 11.264 3.252 ( -0.355 -2.958 -0.733) 3.068 3.284 ( 2.185 -2.555 -3.106) 4.578 3.289 ( 1.344 0.504 -0.956) 1.725 3.367 ( 0.632 0.440 -2.894) 2.995 3.376 ( -0.364 0.892 2.938) 3.092 3.389 ( 0.685 -1.717 -0.937) 2.072 3.407 ( 0.227 -1.897 1.712) 2.565 3.460 ( -0.686 -0.489 -1.517) 1.735 3.487 ( -0.953 -0.064 0.359) 1.020 3.495 ( -0.544 0.663 -0.413) 0.952 3.506 ( -0.648 0.468 1.207) 1.448 3.554 ( 0.709 0.659 -0.921) 1.336 3.560 ( 0.342 1.421 0.832) 1.682 3.598 ( 0.007 -1.714 -0.184) 1.724 3.603 ( -0.103 -2.097 0.766) 2.235 3.645 ( -0.461 0.095 1.771) 1.832 3.656 ( 0.073 0.734 -1.220) 1.426 3.683 ( 0.224 -0.726 -1.095) 1.333 3.693 ( 0.192 -0.166 0.028) 0.256 3.741 ( 0.077 1.650 -2.338) 2.863 3.747 ( -0.774 2.496 3.490) 4.360 3.769 ( -0.463 1.357 0.179) 1.445 3.774 ( -0.124 2.743 -1.461) 3.110 3.800 ( 0.352 2.080 -1.509) 2.594 3.814 ( -0.109 1.737 1.073) 2.044 3.825 ( 0.141 4.949 0.944) 5.040 3.829 ( 0.345 4.899 -0.797) 4.976 3.904 ( -0.325 3.548 0.570) 3.608 3.908 ( -0.201 2.262 -0.992) 2.478 3.932 ( 0.474 2.956 -1.162) 3.212 3.936 ( 0.061 3.279 1.842) 3.762 4.005 ( -0.375 1.279 1.385) 1.922 4.013 ( 0.097 1.505 -0.817) 1.716 4.036 ( -0.616 0.778 3.132) 3.285 4.041 ( 0.383 0.350 -3.501) 3.539 4.115 ( 0.271 -1.016 -1.249) 1.633 4.122 ( -0.188 -0.904 1.422) 1.695 4.152 ( -0.287 -0.752 2.356) 2.490 4.155 ( 0.137 -0.332 -1.413) 1.458 4.162 ( 0.313 0.192 -0.721) 0.809 4.168 ( 0.078 0.688 -0.272) 0.744 4.196 ( -0.120 1.152 1.407) 1.822 4.201 ( 0.344 1.017 -1.496) 1.841 4.226 ( -0.262 -0.511 1.591) 1.692 4.227 ( 0.255 -0.552 -1.575) 1.688 4.259 ( 0.286 -1.086 -1.184) 1.631 4.261 ( -0.143 -1.251 1.630) 2.060 4.275 ( -0.059 -0.521 1.379) 1.475 4.277 ( 0.410 -0.543 -1.450) 1.602 4.294 ( 0.547 -1.186 -5.038) 5.205 4.297 ( -1.041 -1.212 4.893) 5.147 4.330 ( 0.065 -1.052 -1.278) 1.657 4.335 ( -0.362 -1.007 1.244) 1.641 4.429 ( 0.026 -2.215 -0.154) 2.220 4.434 ( 0.006 -2.033 -0.053) 2.034 4.484 ( -0.144 -2.184 2.084) 3.023 4.497 ( 0.984 -1.566 -0.955) 2.081 4.508 ( -0.735 -3.143 -0.965) 3.369 4.522 ( -0.242 -2.535 -0.102) 2.549 ======================= Grid point 74 (39/42) ======================= q-point: (-0.50 0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 1.861 3.855 -14.122) 14.756 0.954 ( -1.861 3.855 14.121) 14.755 1.167 ( 1.057 -4.693 -5.127) 7.030 1.167 ( -1.056 -4.692 5.127) 7.030 1.210 ( 2.661 -5.868 -12.080) 13.691 1.210 ( -2.661 -5.867 12.080) 13.691 1.236 ( -0.361 0.626 -4.073) 4.137 1.236 ( 0.363 0.625 4.073) 4.137 1.340 ( 2.658 -8.707 -8.107) 12.190 1.340 ( -2.658 -8.707 8.108) 12.191 1.408 ( 0.106 -5.807 -8.717) 10.475 1.408 ( -0.105 -5.806 8.714) 10.472 1.460 ( 1.191 3.990 -7.964) 8.987 1.460 ( -1.188 3.990 7.965) 8.987 1.696 ( 0.356 1.462 -0.533) 1.597 1.696 ( -0.356 1.461 0.533) 1.595 1.770 ( -1.078 -3.635 -4.073) 5.564 1.770 ( 1.079 -3.634 4.075) 5.566 1.820 ( -0.572 -2.732 -2.416) 3.692 1.820 ( 0.573 -2.733 2.415) 3.692 1.893 ( 1.531 1.285 -2.868) 3.495 1.893 ( -1.530 1.285 2.864) 3.492 1.922 ( 0.837 1.574 -7.398) 7.610 1.922 ( -0.835 1.575 7.399) 7.610 1.994 ( 2.357 5.074 -3.820) 6.775 1.994 ( -2.356 5.074 3.821) 6.775 2.037 ( 2.123 1.992 -4.264) 5.163 2.037 ( -2.121 1.994 4.263) 5.163 2.064 ( 2.204 8.363 -9.730) 13.019 2.064 ( -2.201 8.362 9.731) 13.018 2.121 ( 1.614 0.953 -5.484) 5.795 2.121 ( -1.614 0.953 5.483) 5.794 2.183 ( 2.001 -1.218 -3.480) 4.195 2.183 ( -2.000 -1.216 3.481) 4.194 2.215 ( 2.376 -2.712 -4.574) 5.824 2.215 ( -2.375 -2.715 4.572) 5.823 2.240 ( 2.237 3.083 -3.093) 4.907 2.240 ( -2.237 3.084 3.094) 4.908 2.287 ( 1.311 0.493 -1.394) 1.976 2.287 ( -1.310 0.494 1.395) 1.977 2.337 ( 1.557 0.444 -2.439) 2.927 2.337 ( -1.555 0.447 2.435) 2.924 2.379 ( -3.709 4.669 -4.350) 7.381 2.379 ( 3.711 4.671 4.352) 7.384 2.458 ( -2.139 -0.461 -4.060) 4.612 2.458 ( 2.139 -0.462 4.060) 4.612 2.506 ( -2.525 1.763 -1.851) 3.593 2.506 ( 2.525 1.762 1.854) 3.594 2.536 ( -1.767 3.002 -0.171) 3.487 2.536 ( 1.768 3.002 0.170) 3.488 2.570 ( -1.360 -0.632 -2.983) 3.338 2.570 ( 1.361 -0.634 2.982) 3.339 2.619 ( 0.083 3.413 -3.271) 4.729 2.619 ( -0.082 3.413 3.274) 4.730 2.638 ( -1.590 -2.232 -1.670) 3.209 2.638 ( 1.591 -2.231 1.669) 3.209 2.660 ( 0.216 -0.377 -2.368) 2.408 2.660 ( -0.217 -0.378 2.366) 2.406 2.710 ( -0.001 0.310 -2.600) 2.618 2.710 ( 0.003 0.310 2.600) 2.618 2.792 ( 3.649 -0.685 -1.867) 4.156 2.792 ( -3.649 -0.684 1.867) 4.156 2.813 ( 1.188 0.197 -1.902) 2.251 2.813 ( -1.187 0.197 1.901) 2.250 2.853 ( 0.103 -1.491 -3.225) 3.555 2.853 ( -0.103 -1.492 3.225) 3.555 2.894 ( -1.239 -0.365 -0.589) 1.420 2.894 ( 1.243 -0.365 0.588) 1.422 2.915 ( -0.497 0.775 -1.429) 1.700 2.915 ( 0.499 0.777 1.427) 1.700 2.943 ( 0.609 0.357 -0.961) 1.193 2.943 ( -0.608 0.357 0.962) 1.193 3.000 ( 0.859 -0.789 -1.377) 1.804 3.000 ( -0.857 -0.789 1.377) 1.803 3.046 ( 0.243 -0.350 -1.384) 1.448 3.046 ( -0.235 -0.352 1.379) 1.443 3.087 ( -0.096 -3.704 -1.899) 4.163 3.087 ( 0.097 -3.702 1.899) 4.162 3.116 ( 2.070 -1.706 -5.046) 5.714 3.116 ( -2.066 -1.706 5.045) 5.713 3.166 ( -0.062 -3.655 -1.317) 3.885 3.166 ( 0.064 -3.655 1.316) 3.885 3.188 ( 0.090 -1.271 -3.026) 3.284 3.188 ( -0.089 -1.265 3.025) 3.280 3.234 ( -1.145 -4.840 -3.183) 5.905 3.234 ( 1.145 -4.843 3.188) 5.910 3.300 ( 0.026 0.519 -0.544) 0.753 3.300 ( -0.022 0.518 0.540) 0.749 3.374 ( 0.857 0.172 -3.069) 3.191 3.374 ( -0.854 0.170 3.066) 3.187 3.403 ( 0.664 -0.756 -2.187) 2.407 3.403 ( -0.663 -0.759 2.190) 2.411 3.463 ( -0.253 -0.533 -2.768) 2.830 3.463 ( 0.259 -0.536 2.769) 2.832 3.495 ( -0.144 0.254 -0.427) 0.517 3.495 ( 0.151 0.252 0.423) 0.515 3.564 ( 0.242 0.579 -1.052) 1.225 3.564 ( -0.241 0.579 1.051) 1.224 3.600 ( 0.399 -2.143 -2.102) 3.028 3.600 ( -0.398 -2.142 2.103) 3.028 3.649 ( -0.149 0.877 -2.191) 2.365 3.649 ( 0.152 0.877 2.191) 2.364 3.689 ( 0.388 -0.025 -0.785) 0.876 3.689 ( -0.386 -0.026 0.787) 0.876 3.740 ( 0.735 1.738 -2.669) 3.268 3.740 ( -0.734 1.737 2.666) 3.266 3.767 ( 0.247 2.257 -2.729) 3.550 3.767 ( -0.247 2.254 2.732) 3.550 3.809 ( 0.874 1.526 -2.120) 2.754 3.809 ( -0.871 1.527 2.116) 2.751 3.830 ( 0.163 4.892 -1.687) 5.177 3.830 ( -0.162 4.891 1.688) 5.177 3.903 ( 0.198 2.493 -1.655) 2.999 3.903 ( -0.197 2.493 1.657) 3.000 3.938 ( 0.515 3.529 -1.992) 4.085 3.938 ( -0.514 3.530 1.990) 4.085 4.008 ( -0.159 1.539 -1.433) 2.108 4.008 ( 0.159 1.539 1.433) 2.109 4.036 ( 0.382 0.576 -3.376) 3.446 4.036 ( -0.381 0.576 3.376) 3.445 4.119 ( 0.388 -1.036 -1.010) 1.498 4.119 ( -0.388 -1.035 1.010) 1.497 4.154 ( 0.273 -0.681 -2.206) 2.325 4.154 ( -0.272 -0.682 2.205) 2.324 4.166 ( 0.259 0.511 -0.572) 0.809 4.166 ( -0.258 0.512 0.571) 0.809 4.199 ( 0.176 1.041 -2.032) 2.290 4.199 ( -0.176 1.041 2.032) 2.290 4.226 ( 0.246 -0.549 -1.838) 1.934 4.226 ( -0.245 -0.549 1.839) 1.934 4.261 ( 0.305 -1.158 -1.216) 1.706 4.261 ( -0.305 -1.158 1.216) 1.707 4.279 ( 0.644 -0.672 -4.327) 4.426 4.279 ( -0.644 -0.672 4.327) 4.426 4.292 ( 0.996 -1.080 -5.186) 5.390 4.292 ( -0.995 -1.080 5.185) 5.389 4.331 ( 0.379 -1.015 -1.191) 1.610 4.331 ( -0.378 -1.015 1.191) 1.610 4.432 ( -0.050 -2.073 -0.205) 2.083 4.432 ( 0.049 -2.073 0.205) 2.083 4.493 ( -0.373 -2.786 -1.958) 3.426 4.493 ( 0.375 -2.788 1.957) 3.427 4.513 ( -0.011 -1.916 -0.679) 2.032 4.513 ( 0.011 -1.915 0.681) 2.033 ======================= Grid point 77 (40/42) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 0.000 -0.000 -0.002) 0.002 1.038 ( -0.000 -0.000 0.000) 0.001 1.067 ( 0.001 -0.000 -0.001) 0.001 1.067 ( 0.000 0.002 0.002) 0.003 1.128 ( 0.000 0.000 -0.000) 0.000 1.128 ( -0.000 -0.000 0.001) 0.001 1.226 ( -0.000 -0.000 -0.000) 0.000 1.226 ( -0.000 0.000 0.001) 0.001 1.299 ( 0.000 -0.000 -0.000) 0.000 1.299 ( -0.000 0.000 0.000) 0.000 1.343 ( 0.000 -0.000 -0.001) 0.001 1.343 ( 0.000 0.000 -0.000) 0.000 1.584 ( 0.000 -0.000 0.000) 0.000 1.584 ( -0.000 0.000 0.000) 0.000 1.605 ( 0.000 -0.000 0.000) 0.000 1.605 ( -0.000 0.001 -0.000) 0.001 1.763 ( 0.000 -0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 -0.000 0.000) 0.000 1.792 ( -0.000 0.000 0.000) 0.000 1.889 ( 0.000 -0.000 -0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.913 ( -0.000 0.000 -0.000) 0.000 1.913 ( -0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 -0.000) 0.000 2.029 ( -0.000 -0.000 0.000) 0.000 2.029 ( 0.000 0.000 -0.000) 0.000 2.128 ( 0.000 0.000 -0.001) 0.001 2.128 ( 0.000 0.000 0.000) 0.000 2.135 ( -0.000 0.000 -0.000) 0.000 2.135 ( -0.000 -0.000 0.001) 0.001 2.238 ( 0.000 -0.000 -0.000) 0.000 2.238 ( 0.000 -0.000 0.000) 0.000 2.253 ( -0.000 0.000 0.000) 0.000 2.253 ( -0.000 0.000 0.000) 0.000 2.312 ( 0.000 -0.001 -0.000) 0.001 2.312 ( 0.002 0.000 0.000) 0.002 2.319 ( -0.002 0.001 -0.000) 0.002 2.319 ( 0.000 -0.000 0.000) 0.000 2.383 ( 0.000 -0.000 -0.000) 0.000 2.383 ( -0.000 0.001 0.001) 0.001 2.388 ( 0.000 -0.000 -0.001) 0.001 2.388 ( -0.000 -0.000 0.000) 0.000 2.419 ( 0.000 -0.000 -0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 -0.000 -0.000) 0.000 2.469 ( -0.000 0.000 0.000) 0.000 2.555 ( -0.000 0.000 -0.002) 0.002 2.555 ( 0.000 0.000 -0.000) 0.000 2.560 ( 0.000 -0.001 -0.000) 0.001 2.560 ( -0.000 0.001 0.002) 0.003 2.615 ( -0.000 -0.000 -0.000) 0.000 2.615 ( 0.000 -0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 -0.001 -0.004) 0.004 2.730 ( -0.000 -0.000 0.000) 0.000 2.735 ( 0.000 0.000 -0.000) 0.000 2.735 ( -0.000 0.001 0.004) 0.004 2.780 ( -0.000 -0.000 0.000) 0.000 2.780 ( 0.000 0.001 0.000) 0.001 2.801 ( -0.000 -0.001 -0.000) 0.001 2.801 ( -0.000 0.000 -0.000) 0.000 2.868 ( -0.000 -0.000 0.000) 0.000 2.868 ( -0.000 -0.000 0.000) 0.000 2.886 ( 0.000 0.000 -0.000) 0.000 2.886 ( -0.000 0.000 0.000) 0.000 2.910 ( -0.000 -0.000 0.000) 0.000 2.910 ( -0.000 0.000 0.000) 0.000 2.953 ( 0.000 -0.000 -0.000) 0.000 2.953 ( 0.000 -0.000 0.000) 0.000 3.005 ( 0.000 -0.000 -0.000) 0.000 3.005 ( 0.000 0.000 -0.000) 0.000 3.021 ( -0.000 -0.000 0.000) 0.000 3.021 ( -0.000 0.001 0.000) 0.001 3.051 ( 0.000 -0.000 -0.000) 0.000 3.051 ( -0.000 -0.000 0.000) 0.000 3.073 ( -0.000 -0.000 -0.000) 0.000 3.073 ( -0.000 -0.000 0.000) 0.000 3.130 ( 0.000 0.000 -0.000) 0.001 3.130 ( 0.000 0.000 -0.000) 0.000 3.178 ( -0.000 -0.000 -0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.197 ( -0.000 0.000 -0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.001 3.231 ( -0.000 0.000 -0.000) 0.000 3.231 ( 0.000 -0.000 0.001) 0.001 3.357 ( 0.000 0.000 -0.000) 0.000 3.357 ( 0.000 0.000 -0.000) 0.000 3.387 ( -0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.001) 0.001 3.498 ( -0.006 -0.013 -0.064) 0.065 3.498 ( -0.001 0.008 0.004) 0.008 3.498 ( 0.000 0.003 -0.003) 0.004 3.498 ( 0.006 0.003 0.063) 0.064 3.578 ( 0.000 -0.001 -0.001) 0.002 3.578 ( -0.000 -0.000 0.002) 0.002 3.582 ( 0.000 0.001 -0.001) 0.001 3.582 ( 0.000 0.000 0.001) 0.001 3.658 ( 0.000 0.000 -0.001) 0.001 3.658 ( 0.000 -0.000 0.000) 0.000 3.672 ( 0.000 -0.000 -0.000) 0.000 3.672 ( -0.000 -0.000 0.001) 0.001 3.777 ( 0.000 0.000 -0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.001 3.783 ( 0.000 0.000 -0.000) 0.000 3.783 ( -0.000 -0.000 0.000) 0.000 3.850 ( 0.000 -0.000 -0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.884 ( -0.000 0.000 -0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 -0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.965 ( -0.000 -0.000 -0.000) 0.000 3.965 ( -0.000 0.000 0.000) 0.000 4.044 ( -0.000 -0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 -0.000) 0.000 4.077 ( -0.000 0.000 0.000) 0.000 4.084 ( 0.000 -0.000 -0.000) 0.000 4.084 ( -0.000 -0.000 0.000) 0.000 4.144 ( -0.000 0.000 -0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.190 ( -0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 -0.000) 0.000 4.213 ( 0.000 0.000 -0.000) 0.000 4.232 ( 0.000 0.000 -0.000) 0.000 4.232 ( 0.000 -0.000 0.000) 0.000 4.239 ( -0.000 -0.000 0.000) 0.000 4.239 ( -0.000 0.000 0.000) 0.000 4.266 ( 0.000 -0.000 -0.000) 0.000 4.266 ( -0.000 0.000 -0.000) 0.000 4.276 ( 0.000 -0.000 -0.000) 0.000 4.276 ( -0.000 0.000 0.000) 0.000 4.304 ( -0.000 0.000 -0.000) 0.000 4.304 ( -0.000 -0.000 0.000) 0.000 4.392 ( -0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.472 ( -0.000 -0.000 0.000) 0.000 4.472 ( -0.000 -0.000 0.000) 0.000 4.484 ( -0.000 0.000 -0.000) 0.000 4.484 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 81 (41/42) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.808 -2.248 -3.318) 4.088 1.040 ( 0.808 2.248 -3.317) 4.088 1.070 ( -0.174 -3.067 2.521) 3.974 1.070 ( -0.174 3.067 2.520) 3.973 1.130 ( 0.377 -2.989 -2.010) 3.622 1.130 ( 0.377 2.990 -2.009) 3.622 1.241 ( 1.264 -3.478 2.228) 4.319 1.241 ( 1.264 3.478 2.228) 4.319 1.268 ( -3.253 -2.769 5.623) 7.062 1.268 ( -3.253 2.769 5.623) 7.062 1.343 ( 0.206 -4.667 -6.141) 7.716 1.343 ( 0.206 4.667 -6.141) 7.716 1.573 ( -0.452 -3.405 0.147) 3.438 1.573 ( -0.452 3.405 0.147) 3.438 1.603 ( -0.452 -5.149 1.564) 5.401 1.603 ( -0.452 5.149 1.564) 5.401 1.767 ( -0.143 -2.436 -0.265) 2.454 1.767 ( -0.143 2.436 -0.265) 2.454 1.799 ( 0.833 -3.110 -0.577) 3.271 1.799 ( 0.833 3.110 -0.577) 3.271 1.905 ( 2.498 -3.134 -6.145) 7.337 1.905 ( 2.498 3.134 -6.145) 7.337 1.923 ( -0.235 -3.531 3.959) 5.310 1.923 ( -0.235 3.532 3.959) 5.310 2.001 ( 0.314 -3.043 0.839) 3.172 2.001 ( 0.314 3.043 0.839) 3.172 2.046 ( 0.978 -0.613 0.180) 1.168 2.046 ( 0.978 0.613 0.180) 1.168 2.117 ( -0.994 -0.413 1.160) 1.583 2.117 ( -0.994 0.413 1.160) 1.583 2.140 ( -0.080 -1.027 0.364) 1.093 2.140 ( -0.080 1.027 0.365) 1.093 2.206 ( -1.114 -2.327 0.507) 2.629 2.206 ( -1.114 2.327 0.507) 2.629 2.264 ( -0.771 -1.008 -2.447) 2.756 2.264 ( -0.771 1.008 -2.447) 2.757 2.279 ( -1.069 -2.692 3.124) 4.260 2.279 ( -1.068 2.692 3.124) 4.260 2.343 ( -0.598 -3.651 -2.331) 4.373 2.343 ( -0.598 3.651 -2.331) 4.373 2.376 ( 2.140 -2.862 -4.462) 5.717 2.376 ( 2.140 2.862 -4.462) 5.717 2.414 ( 0.627 -5.789 6.813) 8.962 2.414 ( 0.627 5.789 6.813) 8.962 2.430 ( 0.112 -1.491 1.826) 2.361 2.430 ( 0.112 1.491 1.827) 2.361 2.465 ( 0.606 -3.098 -3.548) 4.749 2.465 ( 0.606 3.098 -3.548) 4.749 2.533 ( -1.345 -2.050 -1.130) 2.699 2.533 ( -1.345 2.050 -1.130) 2.699 2.559 ( -0.649 -1.715 -0.912) 2.048 2.559 ( -0.650 1.715 -0.913) 2.048 2.620 ( 0.588 -0.606 1.166) 1.439 2.620 ( 0.588 0.606 1.166) 1.439 2.638 ( -0.035 -0.777 1.304) 1.519 2.638 ( -0.035 0.777 1.304) 1.519 2.715 ( 0.832 -2.487 -3.100) 4.060 2.715 ( 0.832 2.487 -3.100) 4.060 2.728 ( -1.304 -2.207 2.915) 3.882 2.728 ( -1.304 2.207 2.915) 3.882 2.779 ( -0.105 -2.011 0.413) 2.055 2.779 ( -0.105 2.011 0.413) 2.055 2.828 ( -0.846 -2.742 0.667) 2.946 2.828 ( -0.846 2.742 0.667) 2.946 2.844 ( -1.588 -2.081 0.960) 2.788 2.844 ( -1.588 2.081 0.960) 2.788 2.873 ( 1.371 -1.238 2.783) 3.340 2.873 ( 1.371 1.239 2.783) 3.340 2.933 ( 0.382 -1.938 0.267) 1.993 2.933 ( 0.382 1.938 0.267) 1.993 2.961 ( 0.668 -1.441 -1.692) 2.321 2.961 ( 0.668 1.441 -1.692) 2.321 2.997 ( -1.094 -0.837 0.472) 1.456 2.997 ( -1.094 0.837 0.472) 1.456 3.021 ( -0.736 -2.894 0.463) 3.021 3.021 ( -0.736 2.893 0.463) 3.021 3.053 ( 1.091 -2.070 -2.852) 3.689 3.053 ( 1.092 2.070 -2.852) 3.689 3.070 ( 0.665 -1.147 -2.035) 2.429 3.070 ( 0.665 1.147 -2.035) 2.429 3.114 ( -1.045 -1.774 -0.481) 2.115 3.114 ( -1.045 1.774 -0.481) 2.115 3.173 ( -0.854 -0.838 -1.369) 1.818 3.173 ( -0.854 0.838 -1.369) 1.818 3.209 ( 2.793 -3.875 -2.500) 5.391 3.209 ( 2.793 3.875 -2.500) 5.391 3.262 ( 0.892 -3.293 4.341) 5.522 3.262 ( 0.892 3.294 4.341) 5.522 3.361 ( 0.422 -0.259 0.199) 0.534 3.361 ( 0.422 0.259 0.199) 0.534 3.387 ( 0.000 -0.723 0.418) 0.835 3.387 ( 0.001 0.723 0.417) 0.835 3.480 ( -0.717 -1.207 -2.074) 2.504 3.480 ( -0.717 1.207 -2.073) 2.504 3.504 ( -0.569 -0.626 2.403) 2.548 3.504 ( -0.569 0.626 2.403) 2.548 3.575 ( 0.105 -0.474 -1.260) 1.350 3.575 ( 0.105 0.474 -1.259) 1.350 3.581 ( -0.292 -0.554 0.865) 1.068 3.581 ( -0.292 0.555 0.865) 1.068 3.662 ( 0.069 -0.887 2.245) 2.414 3.662 ( 0.069 0.887 2.245) 2.415 3.679 ( 0.875 -0.566 -2.108) 2.352 3.679 ( 0.875 0.566 -2.108) 2.352 3.767 ( -0.479 -0.525 -1.741) 1.880 3.767 ( -0.479 0.525 -1.741) 1.880 3.780 ( -0.555 -0.763 1.233) 1.552 3.780 ( -0.555 0.763 1.233) 1.552 3.846 ( -0.244 -0.200 -0.031) 0.318 3.846 ( -0.244 0.200 -0.032) 0.318 3.888 ( 0.252 -0.173 0.420) 0.519 3.888 ( 0.252 0.173 0.420) 0.520 3.915 ( -0.084 -0.185 -0.048) 0.208 3.915 ( -0.084 0.185 -0.048) 0.208 3.966 ( 0.088 -0.334 -0.053) 0.350 3.966 ( 0.088 0.334 -0.053) 0.350 4.042 ( -0.032 -0.442 -0.419) 0.610 4.042 ( -0.032 0.442 -0.419) 0.610 4.079 ( 0.318 -2.749 -0.498) 2.812 4.079 ( 0.318 2.749 -0.498) 2.812 4.086 ( -0.094 -3.099 1.335) 3.376 4.086 ( -0.094 3.099 1.335) 3.376 4.142 ( -0.206 -0.237 -0.259) 0.407 4.142 ( -0.206 0.237 -0.259) 0.407 4.191 ( 0.048 -0.256 -0.136) 0.294 4.191 ( 0.048 0.256 -0.136) 0.294 4.213 ( -0.052 -0.132 -0.130) 0.192 4.213 ( -0.052 0.132 -0.130) 0.192 4.233 ( 0.099 -1.258 0.125) 1.268 4.233 ( 0.099 1.258 0.125) 1.268 4.238 ( -0.110 -1.251 0.013) 1.256 4.238 ( -0.110 1.251 0.013) 1.256 4.266 ( -0.007 -0.257 0.070) 0.266 4.266 ( -0.007 0.257 0.070) 0.266 4.276 ( -0.044 -0.342 0.068) 0.352 4.276 ( -0.044 0.342 0.068) 0.352 4.305 ( 0.037 -0.287 -0.060) 0.296 4.305 ( 0.037 0.287 -0.060) 0.296 4.390 ( -0.114 -0.255 0.076) 0.290 4.390 ( -0.114 0.255 0.076) 0.290 4.472 ( 0.082 -0.390 -0.199) 0.446 4.472 ( 0.082 0.390 -0.199) 0.446 4.485 ( 0.014 -0.705 0.049) 0.707 4.485 ( 0.014 0.705 0.049) 0.707 ======================= Grid point 83 (42/42) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -0.000 -0.000 -0.000) 0.000 1.045 ( -0.000 0.001 0.000) 0.001 1.071 ( -0.000 -0.000 -0.000) 0.000 1.071 ( -0.000 0.000 0.000) 0.000 1.130 ( 0.001 -0.000 -0.001) 0.001 1.130 ( 0.001 0.001 -0.001) 0.001 1.241 ( 0.000 -0.001 0.001) 0.001 1.241 ( 0.000 0.001 0.001) 0.001 1.269 ( 0.001 -0.001 0.002) 0.003 1.269 ( 0.001 0.001 0.002) 0.003 1.324 ( -0.000 -0.001 -0.003) 0.003 1.324 ( -0.000 0.001 -0.003) 0.003 1.574 ( 0.000 -0.005 0.001) 0.005 1.574 ( 0.000 0.005 0.001) 0.005 1.600 ( 0.002 -0.005 -0.001) 0.006 1.600 ( 0.002 0.005 -0.001) 0.006 1.762 ( 0.001 -0.001 0.001) 0.002 1.762 ( 0.001 0.001 0.001) 0.002 1.807 ( 0.001 -0.001 -0.002) 0.002 1.807 ( 0.001 0.001 -0.002) 0.002 1.920 ( 0.001 -0.008 0.002) 0.008 1.920 ( 0.001 0.008 0.001) 0.008 1.922 ( -0.000 -0.008 -0.002) 0.009 1.922 ( -0.000 0.008 -0.001) 0.008 2.028 ( -0.000 -0.001 0.000) 0.001 2.028 ( -0.000 0.001 0.000) 0.001 2.044 ( 0.002 -0.000 -0.001) 0.002 2.044 ( 0.002 0.000 -0.001) 0.002 2.108 ( 0.000 -0.001 -0.000) 0.001 2.108 ( 0.000 0.001 -0.000) 0.001 2.134 ( 0.000 -0.001 0.001) 0.001 2.134 ( 0.000 0.001 0.001) 0.001 2.222 ( 0.024 -0.040 0.062) 0.078 2.222 ( 0.025 0.038 0.059) 0.074 2.223 ( -0.021 -0.039 -0.058) 0.073 2.223 ( -0.024 0.041 -0.060) 0.076 2.292 ( -0.000 -0.001 -0.001) 0.002 2.292 ( -0.000 0.001 -0.001) 0.001 2.316 ( 0.001 -0.001 0.001) 0.002 2.316 ( 0.001 0.001 0.001) 0.002 2.399 ( 0.000 -0.003 -0.001) 0.003 2.399 ( 0.000 0.003 -0.001) 0.003 2.424 ( -0.002 -0.008 -0.002) 0.008 2.424 ( -0.002 0.007 -0.002) 0.008 2.431 ( 0.003 -0.005 0.003) 0.007 2.431 ( 0.003 0.005 0.003) 0.007 2.474 ( 0.001 -0.003 -0.002) 0.004 2.474 ( 0.001 0.003 -0.002) 0.003 2.519 ( 0.000 -0.001 0.002) 0.002 2.519 ( 0.000 0.001 0.002) 0.002 2.544 ( 0.001 -0.001 -0.001) 0.001 2.544 ( 0.001 0.001 -0.001) 0.001 2.630 ( 0.001 -0.001 0.000) 0.001 2.630 ( 0.001 0.001 0.000) 0.001 2.641 ( 0.000 -0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.719 ( -0.001 -0.002 0.003) 0.004 2.719 ( -0.001 0.002 0.003) 0.004 2.726 ( 0.001 -0.002 -0.004) 0.004 2.726 ( 0.001 0.002 -0.003) 0.004 2.776 ( 0.000 -0.002 -0.001) 0.003 2.776 ( 0.000 0.003 -0.001) 0.003 2.800 ( 0.001 -0.002 0.001) 0.002 2.800 ( 0.001 0.002 0.001) 0.002 2.845 ( 0.001 -0.001 0.000) 0.001 2.845 ( 0.001 0.001 0.000) 0.001 2.902 ( 0.000 -0.000 -0.001) 0.001 2.902 ( 0.000 0.000 -0.001) 0.001 2.929 ( 0.001 -0.002 0.000) 0.002 2.929 ( 0.001 0.002 0.000) 0.002 2.959 ( 0.002 -0.001 0.002) 0.003 2.959 ( 0.002 0.001 0.002) 0.003 2.981 ( -0.000 -0.003 0.004) 0.005 2.981 ( -0.000 0.003 0.004) 0.005 3.015 ( 0.004 -0.003 -0.007) 0.008 3.015 ( 0.004 0.003 -0.007) 0.008 3.061 ( 0.000 -0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.001 -0.002 -0.001) 0.003 3.080 ( 0.001 0.002 -0.001) 0.003 3.103 ( 0.002 -0.001 -0.000) 0.002 3.103 ( 0.002 0.001 -0.000) 0.002 3.158 ( 0.001 -0.000 -0.001) 0.002 3.158 ( 0.001 0.000 -0.001) 0.002 3.249 ( 0.009 -0.012 -0.011) 0.018 3.249 ( 0.009 0.011 -0.011) 0.018 3.263 ( -0.005 -0.011 0.012) 0.017 3.263 ( -0.005 0.012 0.012) 0.018 3.368 ( 0.001 -0.001 0.004) 0.004 3.368 ( 0.001 0.001 0.003) 0.004 3.388 ( 0.001 -0.002 -0.005) 0.005 3.388 ( 0.001 0.002 -0.005) 0.005 3.469 ( 0.004 -0.004 0.003) 0.006 3.469 ( 0.004 0.004 0.003) 0.006 3.499 ( 0.003 -0.003 -0.003) 0.006 3.499 ( 0.003 0.004 -0.004) 0.006 3.574 ( -0.000 -0.001 -0.001) 0.001 3.574 ( -0.000 0.001 -0.001) 0.001 3.579 ( -0.000 -0.000 0.001) 0.001 3.579 ( -0.000 0.000 0.001) 0.001 3.668 ( 0.001 -0.003 0.005) 0.006 3.668 ( 0.001 0.003 0.006) 0.007 3.684 ( 0.002 -0.003 -0.006) 0.007 3.684 ( 0.002 0.002 -0.006) 0.007 3.759 ( 0.001 -0.001 0.006) 0.006 3.759 ( 0.001 0.001 0.006) 0.006 3.775 ( 0.001 -0.003 -0.004) 0.005 3.775 ( 0.001 0.003 -0.005) 0.005 3.844 ( 0.000 -0.000 0.000) 0.000 3.844 ( 0.000 0.000 -0.000) 0.000 3.891 ( 0.001 -0.001 -0.001) 0.001 3.891 ( 0.001 0.001 -0.001) 0.001 3.914 ( 0.000 -0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.967 ( 0.000 -0.001 0.000) 0.001 3.967 ( 0.000 0.001 0.000) 0.001 4.042 ( 0.000 -0.000 -0.000) 0.000 4.042 ( 0.000 0.000 -0.000) 0.000 4.083 ( 0.002 -0.014 -0.008) 0.016 4.083 ( 0.002 0.014 -0.009) 0.016 4.085 ( -0.002 -0.014 0.009) 0.017 4.085 ( -0.002 0.014 0.009) 0.017 4.139 ( 0.000 -0.001 -0.000) 0.001 4.139 ( 0.000 0.001 0.000) 0.001 4.191 ( 0.001 -0.001 -0.000) 0.002 4.191 ( 0.001 0.001 -0.000) 0.002 4.212 ( -0.000 -0.000 -0.000) 0.000 4.212 ( -0.000 0.000 0.000) 0.000 4.235 ( -0.001 -0.016 0.005) 0.017 4.235 ( -0.001 0.016 0.005) 0.017 4.236 ( 0.001 -0.017 -0.006) 0.017 4.236 ( 0.001 0.017 -0.006) 0.018 4.266 ( 0.000 -0.000 -0.001) 0.001 4.266 ( 0.000 0.000 -0.001) 0.001 4.275 ( -0.000 -0.000 0.001) 0.001 4.275 ( -0.000 0.000 0.001) 0.001 4.305 ( 0.001 -0.001 -0.000) 0.001 4.305 ( 0.001 0.001 -0.000) 0.001 4.389 ( 0.000 -0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 -0.001 0.000) 0.001 4.473 ( 0.000 0.001 0.000) 0.001 4.485 ( 0.000 -0.001 0.000) 0.001 4.485 ( 0.000 0.001 0.000) 0.001 =================== 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 3/13824 10.0 27.461 90.604 96.552 0.000 -12.310 0.000 3/13824 20.0 3.768 20.739 23.157 0.000 -3.103 0.000 3/13824 30.0 1.546 9.214 10.502 0.000 -1.432 0.000 3/13824 40.0 0.951 5.664 6.512 0.000 -0.892 0.000 3/13824 50.0 0.694 4.083 4.717 0.000 -0.647 0.000 3/13824 60.0 0.552 3.211 3.719 0.000 -0.510 0.000 3/13824 70.0 0.461 2.659 3.086 0.000 -0.423 0.000 3/13824 80.0 0.397 2.276 2.646 0.000 -0.363 0.000 3/13824 90.0 0.349 1.995 2.321 0.000 -0.318 0.000 3/13824 100.0 0.312 1.778 2.071 0.000 -0.284 0.000 3/13824 110.0 0.283 1.605 1.871 0.000 -0.257 0.000 3/13824 120.0 0.259 1.464 1.707 0.000 -0.234 0.000 3/13824 130.0 0.238 1.347 1.571 0.000 -0.216 0.000 3/13824 140.0 0.221 1.247 1.455 0.000 -0.200 0.000 3/13824 150.0 0.206 1.161 1.356 0.000 -0.186 0.000 3/13824 160.0 0.193 1.087 1.269 0.000 -0.174 0.000 3/13824 170.0 0.181 1.022 1.193 0.000 -0.164 0.000 3/13824 180.0 0.171 0.964 1.126 0.000 -0.155 0.000 3/13824 190.0 0.162 0.912 1.066 0.000 -0.146 0.000 3/13824 200.0 0.154 0.866 1.012 0.000 -0.139 0.000 3/13824 210.0 0.147 0.825 0.964 0.000 -0.132 0.000 3/13824 220.0 0.140 0.787 0.920 0.000 -0.126 0.000 3/13824 230.0 0.134 0.752 0.879 0.000 -0.121 0.000 3/13824 240.0 0.128 0.721 0.843 0.000 -0.116 0.000 3/13824 250.0 0.123 0.692 0.809 0.000 -0.111 0.000 3/13824 260.0 0.119 0.665 0.778 0.000 -0.107 0.000 3/13824 270.0 0.114 0.640 0.749 0.000 -0.103 0.000 3/13824 280.0 0.110 0.617 0.722 0.000 -0.099 0.000 3/13824 290.0 0.106 0.596 0.697 0.000 -0.096 0.000 3/13824 300.0 0.103 0.576 0.674 0.000 -0.092 0.000 3/13824 310.0 0.099 0.557 0.652 0.000 -0.089 0.000 3/13824 320.0 0.096 0.540 0.632 0.000 -0.087 0.000 3/13824 330.0 0.093 0.524 0.613 0.000 -0.084 0.000 3/13824 340.0 0.091 0.508 0.595 0.000 -0.082 0.000 3/13824 350.0 0.088 0.494 0.578 0.000 -0.079 0.000 3/13824 360.0 0.086 0.480 0.562 0.000 -0.077 0.000 3/13824 370.0 0.083 0.467 0.546 0.000 -0.075 0.000 3/13824 380.0 0.081 0.455 0.532 0.000 -0.073 0.000 3/13824 390.0 0.079 0.443 0.518 0.000 -0.071 0.000 3/13824 400.0 0.077 0.432 0.505 0.000 -0.069 0.000 3/13824 410.0 0.075 0.421 0.493 0.000 -0.068 0.000 3/13824 420.0 0.073 0.411 0.481 0.000 -0.066 0.000 3/13824 430.0 0.072 0.402 0.470 0.000 -0.065 0.000 3/13824 440.0 0.070 0.393 0.460 0.000 -0.063 0.000 3/13824 450.0 0.069 0.384 0.449 0.000 -0.062 0.000 3/13824 460.0 0.067 0.376 0.440 0.000 -0.060 0.000 3/13824 470.0 0.066 0.368 0.430 0.000 -0.059 0.000 3/13824 480.0 0.064 0.360 0.421 0.000 -0.058 0.000 3/13824 490.0 0.063 0.353 0.413 0.000 -0.057 0.000 3/13824 500.0 0.062 0.346 0.404 0.000 -0.056 0.000 3/13824 510.0 0.061 0.339 0.397 0.000 -0.054 0.000 3/13824 520.0 0.059 0.332 0.389 0.000 -0.053 0.000 3/13824 530.0 0.058 0.326 0.382 0.000 -0.052 0.000 3/13824 540.0 0.057 0.320 0.375 0.000 -0.051 0.000 3/13824 550.0 0.056 0.314 0.368 0.000 -0.050 0.000 3/13824 560.0 0.055 0.309 0.361 0.000 -0.050 0.000 3/13824 570.0 0.054 0.303 0.355 0.000 -0.049 0.000 3/13824 580.0 0.053 0.298 0.349 0.000 -0.048 0.000 3/13824 590.0 0.052 0.293 0.343 0.000 -0.047 0.000 3/13824 600.0 0.052 0.288 0.337 0.000 -0.046 0.000 3/13824 610.0 0.051 0.283 0.332 0.000 -0.046 0.000 3/13824 620.0 0.050 0.279 0.326 0.000 -0.045 0.000 3/13824 630.0 0.049 0.274 0.321 0.000 -0.044 0.000 3/13824 640.0 0.048 0.270 0.316 0.000 -0.043 0.000 3/13824 650.0 0.048 0.266 0.311 0.000 -0.043 0.000 3/13824 660.0 0.047 0.262 0.307 0.000 -0.042 0.000 3/13824 670.0 0.046 0.258 0.302 0.000 -0.041 0.000 3/13824 680.0 0.045 0.254 0.298 0.000 -0.041 0.000 3/13824 690.0 0.045 0.251 0.293 0.000 -0.040 0.000 3/13824 700.0 0.044 0.247 0.289 0.000 -0.040 0.000 3/13824 710.0 0.044 0.243 0.285 0.000 -0.039 0.000 3/13824 720.0 0.043 0.240 0.281 0.000 -0.039 0.000 3/13824 730.0 0.042 0.237 0.277 0.000 -0.038 0.000 3/13824 740.0 0.042 0.234 0.274 0.000 -0.038 0.000 3/13824 750.0 0.041 0.231 0.270 0.000 -0.037 0.000 3/13824 760.0 0.041 0.227 0.266 0.000 -0.037 0.000 3/13824 770.0 0.040 0.225 0.263 0.000 -0.036 0.000 3/13824 780.0 0.040 0.222 0.260 0.000 -0.036 0.000 3/13824 790.0 0.039 0.219 0.256 0.000 -0.035 0.000 3/13824 800.0 0.039 0.216 0.253 0.000 -0.035 0.000 3/13824 810.0 0.038 0.213 0.250 0.000 -0.034 0.000 3/13824 820.0 0.038 0.211 0.247 0.000 -0.034 0.000 3/13824 830.0 0.037 0.208 0.244 0.000 -0.033 0.000 3/13824 840.0 0.037 0.206 0.241 0.000 -0.033 0.000 3/13824 850.0 0.036 0.203 0.238 0.000 -0.033 0.000 3/13824 860.0 0.036 0.201 0.235 0.000 -0.032 0.000 3/13824 870.0 0.036 0.199 0.233 0.000 -0.032 0.000 3/13824 880.0 0.035 0.197 0.230 0.000 -0.032 0.000 3/13824 890.0 0.035 0.194 0.228 0.000 -0.031 0.000 3/13824 900.0 0.034 0.192 0.225 0.000 -0.031 0.000 3/13824 910.0 0.034 0.190 0.223 0.000 -0.031 0.000 3/13824 920.0 0.034 0.188 0.220 0.000 -0.030 0.000 3/13824 930.0 0.033 0.186 0.218 0.000 -0.030 0.000 3/13824 940.0 0.033 0.184 0.215 0.000 -0.030 0.000 3/13824 950.0 0.033 0.182 0.213 0.000 -0.029 0.000 3/13824 960.0 0.032 0.180 0.211 0.000 -0.029 0.000 3/13824 970.0 0.032 0.178 0.209 0.000 -0.029 0.000 3/13824 980.0 0.032 0.176 0.207 0.000 -0.028 0.000 3/13824 990.0 0.031 0.175 0.205 0.000 -0.028 0.000 3/13824 1000.0 0.031 0.173 0.203 0.000 -0.028 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m446.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:55:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|