----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:39:34]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.936237450269337 0.000000000000000 0.000000000000000 b 0.000000000000000 16.303195479999996 0.000000000000000 c -6.964145927837347 0.000000000000000 11.311006276951167 Atomic positions (fractional): *1 C 0.42748258172263 0.03099685611216 0.32977376700846 12.011 2 C 0.57251741827737 0.53099685611216 0.17022623299154 12.011 3 C 0.57251741827737 0.96900314388784 0.67022623299154 12.011 4 C 0.42748258172263 0.46900314388784 0.82977376700846 12.011 *5 C 0.37030261529758 0.08846924043766 0.37947653180657 12.011 6 C 0.62969738470242 0.58846924043766 0.12052346819343 12.011 7 C 0.62969738470242 0.91153075956234 0.62052346819343 12.011 8 C 0.37030261529758 0.41153075956234 0.87947653180657 12.011 *9 Br 0.02902535023939 0.93548312629013 0.26227668540224 79.904 10 Br 0.97097464976061 0.43548312629013 0.23772331459776 79.904 11 Br 0.97097464976061 0.06451687370987 0.73772331459776 79.904 12 Br 0.02902535023939 0.56451687370987 0.76227668540224 79.904 *13 Br 0.80322869612521 0.93295355428349 0.44277568509265 79.904 14 Br 0.19677130387479 0.43295355428349 0.05722431490735 79.904 15 Br 0.19677130387479 0.06704644571651 0.55722431490735 79.904 16 Br 0.80322869612521 0.56704644571651 0.94277568509265 79.904 *17 Br 0.41668795469285 0.80185264046205 0.32969311801805 79.904 18 Br 0.58331204530715 0.30185264046205 0.17030688198195 79.904 19 Br 0.58331204530715 0.19814735953795 0.67030688198195 79.904 20 Br 0.41668795469285 0.69814735953795 0.82969311801805 79.904 *21 Br 0.19283102632982 0.18292720628445 0.05949510812492 79.904 22 Br 0.80716897367018 0.68292720628445 0.44050489187508 79.904 23 Br 0.80716897367018 0.81707279371555 0.94050489187508 79.904 24 Br 0.19283102632982 0.31707279371555 0.55949510812492 79.904 *25 Br 0.40120871694972 0.30784754602957 0.35966124133325 79.904 26 Br 0.59879128305028 0.80784754602957 0.14033875866675 79.904 27 Br 0.59879128305028 0.69215245397043 0.64033875866675 79.904 28 Br 0.40120871694972 0.19215245397042 0.85966124133325 79.904 *29 Br 0.98942426374557 0.18063696403337 0.24426206630011 79.904 30 Br 0.01057573625443 0.68063696403337 0.25573793369989 79.904 31 Br 0.01057573625443 0.81936303596663 0.75573793369989 79.904 32 Br 0.98942426374557 0.31936303596663 0.74426206630011 79.904 *33 Br 0.59082166594293 0.06946750473118 0.15105026065901 79.904 34 Br 0.40917833405707 0.56946750473118 0.34894973934099 79.904 35 Br 0.40917833405707 0.93053249526882 0.84894973934099 79.904 36 Br 0.59082166594293 0.43053249526882 0.65105026065901 79.904 *37 Br 0.18130869301745 0.94121686164715 0.03977882749375 79.904 38 Br 0.81869130698255 0.44121686164715 0.46022117250625 79.904 39 Br 0.81869130698255 0.05878313835285 0.96022117250625 79.904 40 Br 0.18130869301745 0.55878313835285 0.53977882749375 79.904 *41 Br 0.78562123549093 0.17440383421300 0.46883909586274 79.904 42 Br 0.21437876450907 0.67440383421300 0.03116090413726 79.904 43 Br 0.21437876450907 0.82559616578700 0.53116090413726 79.904 44 Br 0.78562123549093 0.32559616578700 0.96883909586274 79.904 *45 Tb 0.28227628916003 0.18667825845731 0.44498041204140 158.925 46 Tb 0.71772371083997 0.68667825845731 0.05501958795859 158.925 47 Tb 0.71772371083997 0.81332174154269 0.55501958795859 158.925 48 Tb 0.28227628916003 0.31332174154269 0.94498041204141 158.925 *49 Tb 0.49537664947942 0.94406192863991 0.23599483891606 158.925 50 Tb 0.50462335052058 0.44406192863991 0.26400516108394 158.925 51 Tb 0.50462335052058 0.05593807136009 0.76400516108394 158.925 52 Tb 0.49537664947942 0.55593807136009 0.73599483891606 158.925 *53 Tb 0.48795168381057 0.16365643009643 0.27732451229476 158.925 54 Tb 0.51204831618943 0.66365643009644 0.22267548770525 158.925 55 Tb 0.51204831618943 0.83634356990356 0.72267548770525 158.925 56 Tb 0.48795168381057 0.33634356990357 0.77732451229475 158.925 *57 Tb 0.13788283506756 0.05796285728253 0.18535375942376 158.925 58 Tb 0.86211716493244 0.55796285728253 0.31464624057624 158.925 59 Tb 0.86211716493244 0.94203714271747 0.81464624057624 158.925 60 Tb 0.13788283506756 0.44203714271748 0.68535375942376 158.925 *61 Tb 0.33734082434651 0.95841730087393 0.46414453032648 158.925 62 Tb 0.66265917565349 0.45841730087393 0.03585546967352 158.925 63 Tb 0.66265917565349 0.04158269912607 0.53585546967352 158.925 64 Tb 0.33734082434651 0.54158269912607 0.96414453032648 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.936237450269337 0.000000000000000 0.000000000000000 b 0.000000000000000 16.303195479999996 0.000000000000000 c -6.964145927837347 0.000000000000000 11.311006276951167 Atomic positions (fractional): *1 C 0.42748258172263 0.03099685611216 0.32977376700846 12.011 > 1 2 C 0.57251741827737 0.53099685611216 0.17022623299154 12.011 > 2 3 C 0.57251741827737 0.96900314388784 0.67022623299154 12.011 > 3 4 C 0.42748258172263 0.46900314388784 0.82977376700846 12.011 > 4 *5 C 0.37030261529758 0.08846924043766 0.37947653180657 12.011 > 5 6 C 0.62969738470242 0.58846924043766 0.12052346819343 12.011 > 6 7 C 0.62969738470242 0.91153075956234 0.62052346819343 12.011 > 7 8 C 0.37030261529758 0.41153075956234 0.87947653180657 12.011 > 8 *9 Br 0.02902535023939 0.93548312629013 0.26227668540224 79.904 > 9 10 Br 0.97097464976061 0.43548312629013 0.23772331459776 79.904 > 10 11 Br 0.97097464976061 0.06451687370987 0.73772331459776 79.904 > 11 12 Br 0.02902535023939 0.56451687370987 0.76227668540224 79.904 > 12 *13 Br 0.80322869612521 0.93295355428349 0.44277568509265 79.904 > 13 14 Br 0.19677130387479 0.43295355428349 0.05722431490735 79.904 > 14 15 Br 0.19677130387479 0.06704644571651 0.55722431490735 79.904 > 15 16 Br 0.80322869612521 0.56704644571651 0.94277568509265 79.904 > 16 *17 Br 0.41668795469285 0.80185264046205 0.32969311801805 79.904 > 17 18 Br 0.58331204530715 0.30185264046205 0.17030688198195 79.904 > 18 19 Br 0.58331204530715 0.19814735953795 0.67030688198195 79.904 > 19 20 Br 0.41668795469285 0.69814735953795 0.82969311801805 79.904 > 20 *21 Br 0.19283102632982 0.18292720628445 0.05949510812492 79.904 > 21 22 Br 0.80716897367018 0.68292720628445 0.44050489187508 79.904 > 22 23 Br 0.80716897367018 0.81707279371555 0.94050489187508 79.904 > 23 24 Br 0.19283102632982 0.31707279371555 0.55949510812492 79.904 > 24 *25 Br 0.40120871694972 0.30784754602957 0.35966124133325 79.904 > 25 26 Br 0.59879128305028 0.80784754602957 0.14033875866675 79.904 > 26 27 Br 0.59879128305028 0.69215245397043 0.64033875866675 79.904 > 27 28 Br 0.40120871694972 0.19215245397042 0.85966124133325 79.904 > 28 *29 Br 0.98942426374557 0.18063696403337 0.24426206630011 79.904 > 29 30 Br 0.01057573625443 0.68063696403337 0.25573793369989 79.904 > 30 31 Br 0.01057573625443 0.81936303596663 0.75573793369989 79.904 > 31 32 Br 0.98942426374557 0.31936303596663 0.74426206630011 79.904 > 32 *33 Br 0.59082166594293 0.06946750473118 0.15105026065901 79.904 > 33 34 Br 0.40917833405707 0.56946750473118 0.34894973934099 79.904 > 34 35 Br 0.40917833405707 0.93053249526882 0.84894973934099 79.904 > 35 36 Br 0.59082166594293 0.43053249526882 0.65105026065901 79.904 > 36 *37 Br 0.18130869301745 0.94121686164715 0.03977882749375 79.904 > 37 38 Br 0.81869130698255 0.44121686164715 0.46022117250625 79.904 > 38 39 Br 0.81869130698255 0.05878313835285 0.96022117250625 79.904 > 39 40 Br 0.18130869301745 0.55878313835285 0.53977882749375 79.904 > 40 *41 Br 0.78562123549093 0.17440383421300 0.46883909586274 79.904 > 41 42 Br 0.21437876450907 0.67440383421300 0.03116090413726 79.904 > 42 43 Br 0.21437876450907 0.82559616578700 0.53116090413726 79.904 > 43 44 Br 0.78562123549093 0.32559616578700 0.96883909586274 79.904 > 44 *45 Tb 0.28227628916003 0.18667825845731 0.44498041204140 158.925 > 45 46 Tb 0.71772371083997 0.68667825845731 0.05501958795859 158.925 > 46 47 Tb 0.71772371083997 0.81332174154269 0.55501958795859 158.925 > 47 48 Tb 0.28227628916003 0.31332174154269 0.94498041204141 158.925 > 48 *49 Tb 0.49537664947942 0.94406192863991 0.23599483891606 158.925 > 49 50 Tb 0.50462335052058 0.44406192863991 0.26400516108394 158.925 > 50 51 Tb 0.50462335052058 0.05593807136009 0.76400516108394 158.925 > 51 52 Tb 0.49537664947942 0.55593807136009 0.73599483891606 158.925 > 52 *53 Tb 0.48795168381057 0.16365643009643 0.27732451229476 158.925 > 53 54 Tb 0.51204831618943 0.66365643009644 0.22267548770525 158.925 > 54 55 Tb 0.51204831618943 0.83634356990356 0.72267548770525 158.925 > 55 56 Tb 0.48795168381057 0.33634356990357 0.77732451229475 158.925 > 56 *57 Tb 0.13788283506756 0.05796285728253 0.18535375942376 158.925 > 57 58 Tb 0.86211716493244 0.55796285728253 0.31464624057624 158.925 > 58 59 Tb 0.86211716493244 0.94203714271747 0.81464624057624 158.925 > 59 60 Tb 0.13788283506756 0.44203714271748 0.68535375942376 158.925 > 60 *61 Tb 0.33734082434651 0.95841730087393 0.46414453032648 158.925 > 61 62 Tb 0.66265917565349 0.45841730087393 0.03585546967352 158.925 > 62 63 Tb 0.66265917565349 0.04158269912607 0.53585546967352 158.925 > 63 64 Tb 0.33734082434651 0.54158269912607 0.96414453032648 158.925 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.872474900538673 0.000000000000000 0.000000000000000 b 0.000000000000000 16.303195479999996 0.000000000000000 c -6.964145927837347 0.000000000000000 11.311006276951167 Atomic positions (fractional): *1 C 0.21374129086131 0.03099685611216 0.32977376700846 12.011 > 1 2 C 0.71374129086131 0.03099685611216 0.32977376700846 12.011 > 1 3 C 0.28625870913869 0.53099685611216 0.17022623299154 12.011 > 2 4 C 0.78625870913869 0.53099685611216 0.17022623299154 12.011 > 2 5 C 0.28625870913869 0.96900314388784 0.67022623299154 12.011 > 3 6 C 0.78625870913869 0.96900314388784 0.67022623299154 12.011 > 3 7 C 0.21374129086131 0.46900314388784 0.82977376700846 12.011 > 4 8 C 0.71374129086131 0.46900314388784 0.82977376700846 12.011 > 4 *9 C 0.18515130764879 0.08846924043766 0.37947653180657 12.011 > 5 10 C 0.68515130764879 0.08846924043766 0.37947653180657 12.011 > 5 11 C 0.31484869235121 0.58846924043766 0.12052346819343 12.011 > 6 12 C 0.81484869235121 0.58846924043766 0.12052346819343 12.011 > 6 13 C 0.31484869235121 0.91153075956234 0.62052346819343 12.011 > 7 14 C 0.81484869235121 0.91153075956234 0.62052346819343 12.011 > 7 15 C 0.18515130764879 0.41153075956234 0.87947653180657 12.011 > 8 16 C 0.68515130764879 0.41153075956234 0.87947653180657 12.011 > 8 *17 Br 0.01451267511969 0.93548312629013 0.26227668540224 79.904 > 9 18 Br 0.51451267511969 0.93548312629013 0.26227668540224 79.904 > 9 19 Br 0.48548732488031 0.43548312629013 0.23772331459776 79.904 > 10 20 Br 0.98548732488031 0.43548312629013 0.23772331459776 79.904 > 10 21 Br 0.48548732488031 0.06451687370987 0.73772331459776 79.904 > 11 22 Br 0.98548732488031 0.06451687370987 0.73772331459776 79.904 > 11 23 Br 0.01451267511969 0.56451687370987 0.76227668540224 79.904 > 12 24 Br 0.51451267511969 0.56451687370987 0.76227668540224 79.904 > 12 *25 Br 0.40161434806260 0.93295355428349 0.44277568509265 79.904 > 13 26 Br 0.90161434806260 0.93295355428349 0.44277568509265 79.904 > 13 27 Br 0.09838565193740 0.43295355428349 0.05722431490735 79.904 > 14 28 Br 0.59838565193740 0.43295355428349 0.05722431490735 79.904 > 14 29 Br 0.09838565193740 0.06704644571651 0.55722431490735 79.904 > 15 30 Br 0.59838565193740 0.06704644571651 0.55722431490735 79.904 > 15 31 Br 0.40161434806260 0.56704644571651 0.94277568509265 79.904 > 16 32 Br 0.90161434806260 0.56704644571651 0.94277568509265 79.904 > 16 *33 Br 0.20834397734643 0.80185264046205 0.32969311801805 79.904 > 17 34 Br 0.70834397734643 0.80185264046205 0.32969311801805 79.904 > 17 35 Br 0.29165602265357 0.30185264046205 0.17030688198195 79.904 > 18 36 Br 0.79165602265357 0.30185264046205 0.17030688198195 79.904 > 18 37 Br 0.29165602265357 0.19814735953795 0.67030688198195 79.904 > 19 38 Br 0.79165602265357 0.19814735953795 0.67030688198195 79.904 > 19 39 Br 0.20834397734643 0.69814735953795 0.82969311801805 79.904 > 20 40 Br 0.70834397734643 0.69814735953795 0.82969311801805 79.904 > 20 *41 Br 0.09641551316491 0.18292720628445 0.05949510812492 79.904 > 21 42 Br 0.59641551316491 0.18292720628445 0.05949510812492 79.904 > 21 43 Br 0.40358448683509 0.68292720628445 0.44050489187508 79.904 > 22 44 Br 0.90358448683509 0.68292720628445 0.44050489187508 79.904 > 22 45 Br 0.40358448683509 0.81707279371555 0.94050489187508 79.904 > 23 46 Br 0.90358448683509 0.81707279371555 0.94050489187508 79.904 > 23 47 Br 0.09641551316491 0.31707279371555 0.55949510812492 79.904 > 24 48 Br 0.59641551316491 0.31707279371555 0.55949510812492 79.904 > 24 *49 Br 0.20060435847486 0.30784754602957 0.35966124133325 79.904 > 25 50 Br 0.70060435847486 0.30784754602957 0.35966124133325 79.904 > 25 51 Br 0.29939564152514 0.80784754602957 0.14033875866675 79.904 > 26 52 Br 0.79939564152514 0.80784754602957 0.14033875866675 79.904 > 26 53 Br 0.29939564152514 0.69215245397043 0.64033875866675 79.904 > 27 54 Br 0.79939564152514 0.69215245397043 0.64033875866675 79.904 > 27 55 Br 0.20060435847486 0.19215245397042 0.85966124133325 79.904 > 28 56 Br 0.70060435847486 0.19215245397042 0.85966124133325 79.904 > 28 *57 Br 0.49471213187279 0.18063696403337 0.24426206630011 79.904 > 29 58 Br 0.99471213187279 0.18063696403337 0.24426206630011 79.904 > 29 59 Br 0.00528786812721 0.68063696403337 0.25573793369989 79.904 > 30 60 Br 0.50528786812721 0.68063696403337 0.25573793369989 79.904 > 30 61 Br 0.00528786812721 0.81936303596663 0.75573793369989 79.904 > 31 62 Br 0.50528786812721 0.81936303596663 0.75573793369989 79.904 > 31 63 Br 0.49471213187279 0.31936303596663 0.74426206630011 79.904 > 32 64 Br 0.99471213187279 0.31936303596663 0.74426206630011 79.904 > 32 *65 Br 0.29541083297147 0.06946750473118 0.15105026065901 79.904 > 33 66 Br 0.79541083297147 0.06946750473118 0.15105026065901 79.904 > 33 67 Br 0.20458916702853 0.56946750473118 0.34894973934099 79.904 > 34 68 Br 0.70458916702853 0.56946750473118 0.34894973934099 79.904 > 34 69 Br 0.20458916702853 0.93053249526882 0.84894973934099 79.904 > 35 70 Br 0.70458916702853 0.93053249526882 0.84894973934099 79.904 > 35 71 Br 0.29541083297147 0.43053249526882 0.65105026065901 79.904 > 36 72 Br 0.79541083297147 0.43053249526882 0.65105026065901 79.904 > 36 *73 Br 0.09065434650872 0.94121686164715 0.03977882749375 79.904 > 37 74 Br 0.59065434650872 0.94121686164715 0.03977882749375 79.904 > 37 75 Br 0.40934565349128 0.44121686164715 0.46022117250625 79.904 > 38 76 Br 0.90934565349128 0.44121686164715 0.46022117250625 79.904 > 38 77 Br 0.40934565349128 0.05878313835285 0.96022117250625 79.904 > 39 78 Br 0.90934565349128 0.05878313835285 0.96022117250625 79.904 > 39 79 Br 0.09065434650872 0.55878313835285 0.53977882749375 79.904 > 40 80 Br 0.59065434650872 0.55878313835285 0.53977882749375 79.904 > 40 *81 Br 0.39281061774546 0.17440383421300 0.46883909586274 79.904 > 41 82 Br 0.89281061774546 0.17440383421300 0.46883909586274 79.904 > 41 83 Br 0.10718938225454 0.67440383421300 0.03116090413726 79.904 > 42 84 Br 0.60718938225454 0.67440383421300 0.03116090413726 79.904 > 42 85 Br 0.10718938225454 0.82559616578700 0.53116090413726 79.904 > 43 86 Br 0.60718938225454 0.82559616578700 0.53116090413726 79.904 > 43 87 Br 0.39281061774546 0.32559616578700 0.96883909586274 79.904 > 44 88 Br 0.89281061774546 0.32559616578700 0.96883909586274 79.904 > 44 *89 Tb 0.14113814458002 0.18667825845731 0.44498041204140 158.925 > 45 90 Tb 0.64113814458002 0.18667825845731 0.44498041204140 158.925 > 45 91 Tb 0.35886185541998 0.68667825845731 0.05501958795859 158.925 > 46 92 Tb 0.85886185541998 0.68667825845731 0.05501958795859 158.925 > 46 93 Tb 0.35886185541998 0.81332174154269 0.55501958795859 158.925 > 47 94 Tb 0.85886185541998 0.81332174154269 0.55501958795859 158.925 > 47 95 Tb 0.14113814458002 0.31332174154269 0.94498041204141 158.925 > 48 96 Tb 0.64113814458002 0.31332174154269 0.94498041204141 158.925 > 48 *97 Tb 0.24768832473971 0.94406192863991 0.23599483891606 158.925 > 49 98 Tb 0.74768832473971 0.94406192863991 0.23599483891606 158.925 > 49 99 Tb 0.25231167526029 0.44406192863991 0.26400516108394 158.925 > 50 100 Tb 0.75231167526029 0.44406192863991 0.26400516108394 158.925 > 50 101 Tb 0.25231167526029 0.05593807136009 0.76400516108394 158.925 > 51 102 Tb 0.75231167526029 0.05593807136009 0.76400516108394 158.925 > 51 103 Tb 0.24768832473971 0.55593807136009 0.73599483891606 158.925 > 52 104 Tb 0.74768832473971 0.55593807136009 0.73599483891606 158.925 > 52 *105 Tb 0.24397584190528 0.16365643009643 0.27732451229476 158.925 > 53 106 Tb 0.74397584190528 0.16365643009643 0.27732451229476 158.925 > 53 107 Tb 0.25602415809472 0.66365643009644 0.22267548770525 158.925 > 54 108 Tb 0.75602415809472 0.66365643009644 0.22267548770525 158.925 > 54 109 Tb 0.25602415809472 0.83634356990356 0.72267548770525 158.925 > 55 110 Tb 0.75602415809472 0.83634356990356 0.72267548770525 158.925 > 55 111 Tb 0.24397584190528 0.33634356990357 0.77732451229475 158.925 > 56 112 Tb 0.74397584190528 0.33634356990357 0.77732451229475 158.925 > 56 *113 Tb 0.06894141753378 0.05796285728253 0.18535375942376 158.925 > 57 114 Tb 0.56894141753378 0.05796285728253 0.18535375942376 158.925 > 57 115 Tb 0.43105858246622 0.55796285728253 0.31464624057624 158.925 > 58 116 Tb 0.93105858246622 0.55796285728253 0.31464624057624 158.925 > 58 117 Tb 0.43105858246622 0.94203714271747 0.81464624057624 158.925 > 59 118 Tb 0.93105858246622 0.94203714271747 0.81464624057624 158.925 > 59 119 Tb 0.06894141753378 0.44203714271748 0.68535375942376 158.925 > 60 120 Tb 0.56894141753378 0.44203714271748 0.68535375942376 158.925 > 60 *121 Tb 0.16867041217326 0.95841730087393 0.46414453032648 158.925 > 61 122 Tb 0.66867041217326 0.95841730087393 0.46414453032648 158.925 > 61 123 Tb 0.33132958782674 0.45841730087393 0.03585546967352 158.925 > 62 124 Tb 0.83132958782674 0.45841730087393 0.03585546967352 158.925 > 62 125 Tb 0.33132958782674 0.04158269912607 0.53585546967352 158.925 > 63 126 Tb 0.83132958782674 0.04158269912607 0.53585546967352 158.925 > 63 127 Tb 0.16867041217326 0.54158269912607 0.96414453032648 158.925 > 64 128 Tb 0.66867041217326 0.54158269912607 0.96414453032648 158.925 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3111480 0.0000000 -0.1911386 0.0000000 4.9577112 0.0000000 -0.1911421 0.0000000 5.1143143 -------------------------- Born effective charges -------------------------- 1 C -1.5840402 0.1681911 0.3564052 0.3336370 -1.8400229 0.0345155 0.0470953 -0.5425575 -2.4703495 2 C -1.5840402 -0.1681911 0.3564052 -0.3336370 -1.8400229 -0.0345155 0.0470953 0.5425575 -2.4703495 3 C -1.5840402 0.1681911 0.3564052 0.3336370 -1.8400229 0.0345155 0.0470953 -0.5425575 -2.4703495 4 C -1.5840402 -0.1681911 0.3564052 -0.3336370 -1.8400229 -0.0345155 0.0470953 0.5425575 -2.4703495 5 C -1.5597088 0.2330302 0.0363007 0.1708439 -2.4510074 -0.0590663 0.2694423 0.3637687 -1.7236046 6 C -1.5597088 -0.2330302 0.0363007 -0.1708439 -2.4510074 0.0590663 0.2694423 -0.3637687 -1.7236046 7 C -1.5597088 0.2330302 0.0363007 0.1708439 -2.4510074 -0.0590663 0.2694423 0.3637687 -1.7236046 8 C -1.5597088 -0.2330302 0.0363007 -0.1708439 -2.4510074 0.0590663 0.2694423 -0.3637687 -1.7236046 9 Br -0.9956691 -0.4940964 -0.2224356 -0.3919613 -0.8819279 0.2484203 -0.3442661 0.1689912 -1.2194646 10 Br -0.9956691 0.4940964 -0.2224356 0.3919613 -0.8819279 -0.2484203 -0.3442661 -0.1689912 -1.2194646 11 Br -0.9956691 -0.4940964 -0.2224356 -0.3919613 -0.8819279 0.2484203 -0.3442661 0.1689912 -1.2194646 12 Br -0.9956691 0.4940964 -0.2224356 0.3919613 -0.8819279 -0.2484203 -0.3442661 -0.1689912 -1.2194646 13 Br -0.7663529 0.0487551 0.0522501 0.0319542 -0.8647939 0.1226087 0.0233509 0.1109557 -0.9937038 14 Br -0.7663529 -0.0487551 0.0522501 -0.0319542 -0.8647939 -0.1226087 0.0233509 -0.1109557 -0.9937038 15 Br -0.7663529 0.0487551 0.0522501 0.0319542 -0.8647939 0.1226087 0.0233509 0.1109557 -0.9937038 16 Br -0.7663529 -0.0487551 0.0522501 -0.0319542 -0.8647939 -0.1226087 0.0233509 -0.1109557 -0.9937038 17 Br -0.7942531 0.3845718 0.2242680 0.4016996 -1.7080618 -0.4289358 0.2067861 -0.4167425 -1.3162431 18 Br -0.7942531 -0.3845718 0.2242680 -0.4016996 -1.7080618 0.4289358 0.2067861 0.4167425 -1.3162431 19 Br -0.7942531 0.3845718 0.2242680 0.4016996 -1.7080618 -0.4289358 0.2067861 -0.4167425 -1.3162431 20 Br -0.7942531 -0.3845718 0.2242680 -0.4016996 -1.7080618 0.4289358 0.2067861 0.4167425 -1.3162431 21 Br -1.0234010 -0.7729021 0.2610227 -0.7989095 -1.5786099 0.9600009 0.1812088 0.8513502 -1.5288257 22 Br -1.0234010 0.7729021 0.2610227 0.7989095 -1.5786099 -0.9600009 0.1812088 -0.8513502 -1.5288257 23 Br -1.0234010 -0.7729021 0.2610227 -0.7989095 -1.5786099 0.9600009 0.1812088 0.8513502 -1.5288257 24 Br -1.0234010 0.7729021 0.2610227 0.7989095 -1.5786099 -0.9600009 0.1812088 -0.8513502 -1.5288257 25 Br -1.0347657 -0.5507248 0.4706036 -0.6858361 -2.0178250 0.4253329 0.5841864 0.5623195 -0.7485519 26 Br -1.0347657 0.5507248 0.4706036 0.6858361 -2.0178250 -0.4253329 0.5841864 -0.5623195 -0.7485519 27 Br -1.0347657 -0.5507248 0.4706036 -0.6858361 -2.0178250 0.4253329 0.5841864 0.5623195 -0.7485519 28 Br -1.0347657 0.5507248 0.4706036 0.6858361 -2.0178250 -0.4253329 0.5841864 -0.5623195 -0.7485519 29 Br -1.0066409 0.3196662 -0.3163633 0.3464700 -0.7819757 -0.0791095 -0.2388373 -0.1726627 -1.0845043 30 Br -1.0066409 -0.3196662 -0.3163633 -0.3464700 -0.7819757 0.0791095 -0.2388373 0.1726627 -1.0845043 31 Br -1.0066409 0.3196662 -0.3163633 0.3464700 -0.7819757 -0.0791095 -0.2388373 -0.1726627 -1.0845043 32 Br -1.0066409 -0.3196662 -0.3163633 -0.3464700 -0.7819757 0.0791095 -0.2388373 0.1726627 -1.0845043 33 Br -0.9907058 -0.1689322 0.4690573 -0.0772747 -1.1337323 0.0793448 0.4508529 0.0729500 -0.7875397 34 Br -0.9907058 0.1689322 0.4690573 0.0772747 -1.1337323 -0.0793448 0.4508529 -0.0729500 -0.7875397 35 Br -0.9907058 -0.1689322 0.4690573 -0.0772747 -1.1337323 0.0793448 0.4508529 0.0729500 -0.7875397 36 Br -0.9907058 0.1689322 0.4690573 0.0772747 -1.1337323 -0.0793448 0.4508529 -0.0729500 -0.7875397 37 Br -0.9904974 0.1009482 -0.6610110 0.0821680 -0.6537479 -0.2915327 -0.9522718 -0.3067808 -2.2908339 38 Br -0.9904974 -0.1009482 -0.6610110 -0.0821680 -0.6537479 0.2915327 -0.9522718 0.3067808 -2.2908339 39 Br -0.9904974 0.1009482 -0.6610110 0.0821680 -0.6537479 -0.2915327 -0.9522718 -0.3067808 -2.2908339 40 Br -0.9904974 -0.1009482 -0.6610110 -0.0821680 -0.6537479 0.2915327 -0.9522718 0.3067808 -2.2908339 41 Br -0.9974967 -0.4508072 -0.2258196 -0.4502691 -0.9488515 0.3028486 -0.1617190 0.3182917 -1.1259388 42 Br -0.9974967 0.4508072 -0.2258196 0.4502691 -0.9488515 -0.3028486 -0.1617190 -0.3182917 -1.1259388 43 Br -0.9974967 -0.4508072 -0.2258196 -0.4502691 -0.9488515 0.3028486 -0.1617190 0.3182917 -1.1259388 44 Br -0.9974967 0.4508072 -0.2258196 0.4502691 -0.9488515 -0.3028486 -0.1617190 -0.3182917 -1.1259388 45 Tb 2.5694873 -0.6639383 -0.4381571 -0.7353735 3.6399941 0.6097416 -0.4232630 0.3722055 2.7461777 46 Tb 2.5694873 0.6639383 -0.4381571 0.7353735 3.6399941 -0.6097416 -0.4232630 -0.3722055 2.7461777 47 Tb 2.5694873 -0.6639383 -0.4381571 -0.7353735 3.6399941 0.6097416 -0.4232630 0.3722055 2.7461777 48 Tb 2.5694873 0.6639383 -0.4381571 0.7353735 3.6399941 -0.6097416 -0.4232630 -0.3722055 2.7461777 49 Tb 2.6197552 -0.7546379 -0.4317666 -0.7345239 3.5535200 0.5626407 -0.4800919 0.9422322 3.2128548 50 Tb 2.6197552 0.7546379 -0.4317666 0.7345239 3.5535200 -0.5626407 -0.4800919 -0.9422322 3.2128548 51 Tb 2.6197552 -0.7546379 -0.4317666 -0.7345239 3.5535200 0.5626407 -0.4800919 0.9422322 3.2128548 52 Tb 2.6197552 0.7546379 -0.4317666 0.7345239 3.5535200 -0.5626407 -0.4800919 -0.9422322 3.2128548 53 Tb 2.2330415 0.7436413 -0.2044123 0.7619838 3.1974730 -0.9818502 -0.3070199 -1.0021126 2.8609715 54 Tb 2.2330415 -0.7436413 -0.2044123 -0.7619838 3.1974730 0.9818502 -0.3070199 1.0021126 2.8609715 55 Tb 2.2330415 0.7436413 -0.2044123 0.7619838 3.1974730 -0.9818502 -0.3070199 -1.0021126 2.8609715 56 Tb 2.2330415 -0.7436413 -0.2044123 -0.7619838 3.1974730 0.9818502 -0.3070199 1.0021126 2.8609715 57 Tb 2.4351574 0.5768952 0.4650596 0.4365119 2.4210913 -0.3831712 0.9405859 -0.1296480 3.9831116 58 Tb 2.4351574 -0.5768952 0.4650596 -0.4365119 2.4210913 0.3831712 0.9405859 0.1296480 3.9831116 59 Tb 2.4351574 0.5768952 0.4650596 0.4365119 2.4210913 -0.3831712 0.9405859 -0.1296480 3.9831116 60 Tb 2.4351574 -0.5768952 0.4650596 -0.4365119 2.4210913 0.3831712 0.9405859 0.1296480 3.9831116 61 Tb 1.8860901 0.3696753 0.1649983 0.3548255 2.0484778 -0.5020918 0.2039607 -0.4209198 2.4864443 62 Tb 1.8860901 -0.3696753 0.1649983 -0.3548255 2.0484778 0.5020918 0.2039607 0.4209198 2.4864443 63 Tb 1.8860901 0.3696753 0.1649983 0.3548255 2.0484778 -0.5020918 0.2039607 -0.4209198 2.4864443 64 Tb 1.8860901 -0.3696753 0.1649983 -0.3548255 2.0484778 0.5020918 0.2039607 0.4209198 2.4864443 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9408 Number of blocks in projector: 9408 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 232 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 232 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 233 eigenvectors found. (2) Block: 548 / 548 (2) 285 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 531 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 67 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9408, 9265), data: False |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2017), data: False |-- (2048, 67), data: (2048, 98) @ (98, 67) |-- (548, 531), data: False |-- (548, 13), data: (548, 30) @ (30, 13) |-- (298, 285), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 18), data: (548, 50) @ (50, 18) |-- (298, 266), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 18), data: (548, 50) @ (50, 18) |-- (298, 266), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1920 - Time: 3.234 Solver_block: 200 / 1920 - Time: 2.957 Solver_block: 300 / 1920 - Time: 2.961 Solver_block: 400 / 1920 - Time: 2.972 Solver_block: 500 / 1920 - Time: 2.970 Solver_block: 600 / 1920 - Time: 2.966 Solver_block: 700 / 1920 - Time: 2.960 Solver_block: 800 / 1920 - Time: 2.971 Solver_block: 900 / 1920 - Time: 2.968 Solver_block: 1000 / 1920 - Time: 2.974 Solver_block: 1100 / 1920 - Time: 2.971 Solver_block: 1200 / 1920 - Time: 2.970 Solver_block: 1300 / 1920 - Time: 2.966 Solver_block: 1400 / 1920 - Time: 2.973 Solver_block: 1500 / 1920 - Time: 2.972 Solver_block: 1600 / 1920 - Time: 2.964 Solver_block: 1700 / 1920 - Time: 2.974 Solver_block: 1800 / 1920 - Time: 2.965 Solver_block: 1900 / 1920 - Time: 2.968 Solver_block: 1920 / 1920 - Time: 0.793 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 59.220 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9408 Number of blocks in projector: 9408 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 232 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 232 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 233 eigenvectors found. (2) Block: 548 / 548 (2) 285 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 531 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 67 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9408, 9265), data: False |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2017), data: False |-- (2048, 67), data: (2048, 98) @ (98, 67) |-- (548, 531), data: False |-- (548, 13), data: (548, 30) @ (30, 13) |-- (298, 285), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 18), data: (548, 50) @ (50, 18) |-- (298, 266), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 18), data: (548, 50) @ (50, 18) |-- (298, 266), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), 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 08:41:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:41:51]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.936237450269337 0.000000000000000 0.000000000000000 b 0.000000000000000 16.303195479999996 0.000000000000000 c -6.964145927837347 0.000000000000000 11.311006276951167 Atomic positions (fractional): 1 C 0.42748258172263 0.03099685611216 0.32977376700846 12.011 2 C 0.57251741827737 0.53099685611216 0.17022623299154 12.011 3 C 0.57251741827737 0.96900314388784 0.67022623299154 12.011 4 C 0.42748258172263 0.46900314388784 0.82977376700846 12.011 5 C 0.37030261529758 0.08846924043766 0.37947653180657 12.011 6 C 0.62969738470242 0.58846924043766 0.12052346819343 12.011 7 C 0.62969738470242 0.91153075956234 0.62052346819343 12.011 8 C 0.37030261529758 0.41153075956234 0.87947653180657 12.011 9 Br 0.02902535023939 0.93548312629013 0.26227668540224 79.904 10 Br 0.97097464976061 0.43548312629013 0.23772331459776 79.904 11 Br 0.97097464976061 0.06451687370987 0.73772331459776 79.904 12 Br 0.02902535023939 0.56451687370987 0.76227668540224 79.904 13 Br 0.80322869612521 0.93295355428349 0.44277568509265 79.904 14 Br 0.19677130387479 0.43295355428349 0.05722431490735 79.904 15 Br 0.19677130387479 0.06704644571651 0.55722431490735 79.904 16 Br 0.80322869612521 0.56704644571651 0.94277568509265 79.904 17 Br 0.41668795469285 0.80185264046205 0.32969311801805 79.904 18 Br 0.58331204530715 0.30185264046205 0.17030688198195 79.904 19 Br 0.58331204530715 0.19814735953795 0.67030688198195 79.904 20 Br 0.41668795469285 0.69814735953795 0.82969311801805 79.904 21 Br 0.19283102632982 0.18292720628445 0.05949510812492 79.904 22 Br 0.80716897367018 0.68292720628445 0.44050489187508 79.904 23 Br 0.80716897367018 0.81707279371555 0.94050489187508 79.904 24 Br 0.19283102632982 0.31707279371555 0.55949510812492 79.904 25 Br 0.40120871694972 0.30784754602957 0.35966124133325 79.904 26 Br 0.59879128305028 0.80784754602957 0.14033875866675 79.904 27 Br 0.59879128305028 0.69215245397043 0.64033875866675 79.904 28 Br 0.40120871694972 0.19215245397042 0.85966124133325 79.904 29 Br 0.98942426374557 0.18063696403337 0.24426206630011 79.904 30 Br 0.01057573625443 0.68063696403337 0.25573793369989 79.904 31 Br 0.01057573625443 0.81936303596663 0.75573793369989 79.904 32 Br 0.98942426374557 0.31936303596663 0.74426206630011 79.904 33 Br 0.59082166594293 0.06946750473118 0.15105026065901 79.904 34 Br 0.40917833405707 0.56946750473118 0.34894973934099 79.904 35 Br 0.40917833405707 0.93053249526882 0.84894973934099 79.904 36 Br 0.59082166594293 0.43053249526882 0.65105026065901 79.904 37 Br 0.18130869301745 0.94121686164715 0.03977882749375 79.904 38 Br 0.81869130698255 0.44121686164715 0.46022117250625 79.904 39 Br 0.81869130698255 0.05878313835285 0.96022117250625 79.904 40 Br 0.18130869301745 0.55878313835285 0.53977882749375 79.904 41 Br 0.78562123549093 0.17440383421300 0.46883909586274 79.904 42 Br 0.21437876450907 0.67440383421300 0.03116090413726 79.904 43 Br 0.21437876450907 0.82559616578700 0.53116090413726 79.904 44 Br 0.78562123549093 0.32559616578700 0.96883909586274 79.904 45 Tb 0.28227628916003 0.18667825845731 0.44498041204140 158.925 46 Tb 0.71772371083997 0.68667825845731 0.05501958795859 158.925 47 Tb 0.71772371083997 0.81332174154269 0.55501958795859 158.925 48 Tb 0.28227628916003 0.31332174154269 0.94498041204141 158.925 49 Tb 0.49537664947942 0.94406192863991 0.23599483891606 158.925 50 Tb 0.50462335052058 0.44406192863991 0.26400516108394 158.925 51 Tb 0.50462335052058 0.05593807136009 0.76400516108394 158.925 52 Tb 0.49537664947942 0.55593807136009 0.73599483891606 158.925 53 Tb 0.48795168381057 0.16365643009643 0.27732451229476 158.925 54 Tb 0.51204831618943 0.66365643009644 0.22267548770525 158.925 55 Tb 0.51204831618943 0.83634356990356 0.72267548770525 158.925 56 Tb 0.48795168381057 0.33634356990357 0.77732451229475 158.925 57 Tb 0.13788283506756 0.05796285728253 0.18535375942376 158.925 58 Tb 0.86211716493244 0.55796285728253 0.31464624057624 158.925 59 Tb 0.86211716493244 0.94203714271747 0.81464624057624 158.925 60 Tb 0.13788283506756 0.44203714271748 0.68535375942376 158.925 61 Tb 0.33734082434651 0.95841730087393 0.46414453032648 158.925 62 Tb 0.66265917565349 0.45841730087393 0.03585546967352 158.925 63 Tb 0.66265917565349 0.04158269912607 0.53585546967352 158.925 64 Tb 0.33734082434651 0.54158269912607 0.96414453032648 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.872474900538673 0.000000000000000 0.000000000000000 b 0.000000000000000 16.303195479999996 0.000000000000000 c -6.964145927837347 0.000000000000000 11.311006276951167 Atomic positions (fractional): 1 C 0.21374129086131 0.03099685611216 0.32977376700846 12.011 > 1 2 C 0.71374129086131 0.03099685611216 0.32977376700846 12.011 > 1 3 C 0.28625870913869 0.53099685611216 0.17022623299154 12.011 > 3 4 C 0.78625870913869 0.53099685611216 0.17022623299154 12.011 > 3 5 C 0.28625870913869 0.96900314388784 0.67022623299154 12.011 > 5 6 C 0.78625870913869 0.96900314388784 0.67022623299154 12.011 > 5 7 C 0.21374129086131 0.46900314388784 0.82977376700846 12.011 > 7 8 C 0.71374129086131 0.46900314388784 0.82977376700846 12.011 > 7 9 C 0.18515130764879 0.08846924043766 0.37947653180657 12.011 > 9 10 C 0.68515130764879 0.08846924043766 0.37947653180657 12.011 > 9 11 C 0.31484869235121 0.58846924043766 0.12052346819343 12.011 > 11 12 C 0.81484869235121 0.58846924043766 0.12052346819343 12.011 > 11 13 C 0.31484869235121 0.91153075956234 0.62052346819343 12.011 > 13 14 C 0.81484869235121 0.91153075956234 0.62052346819343 12.011 > 13 15 C 0.18515130764879 0.41153075956234 0.87947653180657 12.011 > 15 16 C 0.68515130764879 0.41153075956234 0.87947653180657 12.011 > 15 17 Br 0.01451267511969 0.93548312629013 0.26227668540224 79.904 > 17 18 Br 0.51451267511969 0.93548312629013 0.26227668540224 79.904 > 17 19 Br 0.48548732488031 0.43548312629013 0.23772331459776 79.904 > 19 20 Br 0.98548732488031 0.43548312629013 0.23772331459776 79.904 > 19 21 Br 0.48548732488031 0.06451687370987 0.73772331459776 79.904 > 21 22 Br 0.98548732488031 0.06451687370987 0.73772331459776 79.904 > 21 23 Br 0.01451267511969 0.56451687370987 0.76227668540224 79.904 > 23 24 Br 0.51451267511969 0.56451687370987 0.76227668540224 79.904 > 23 25 Br 0.40161434806260 0.93295355428349 0.44277568509265 79.904 > 25 26 Br 0.90161434806260 0.93295355428349 0.44277568509265 79.904 > 25 27 Br 0.09838565193740 0.43295355428349 0.05722431490735 79.904 > 27 28 Br 0.59838565193740 0.43295355428349 0.05722431490735 79.904 > 27 29 Br 0.09838565193740 0.06704644571651 0.55722431490735 79.904 > 29 30 Br 0.59838565193740 0.06704644571651 0.55722431490735 79.904 > 29 31 Br 0.40161434806260 0.56704644571651 0.94277568509265 79.904 > 31 32 Br 0.90161434806260 0.56704644571651 0.94277568509265 79.904 > 31 33 Br 0.20834397734643 0.80185264046205 0.32969311801805 79.904 > 33 34 Br 0.70834397734643 0.80185264046205 0.32969311801805 79.904 > 33 35 Br 0.29165602265357 0.30185264046205 0.17030688198195 79.904 > 35 36 Br 0.79165602265357 0.30185264046205 0.17030688198195 79.904 > 35 37 Br 0.29165602265357 0.19814735953795 0.67030688198195 79.904 > 37 38 Br 0.79165602265357 0.19814735953795 0.67030688198195 79.904 > 37 39 Br 0.20834397734643 0.69814735953795 0.82969311801805 79.904 > 39 40 Br 0.70834397734643 0.69814735953795 0.82969311801805 79.904 > 39 41 Br 0.09641551316491 0.18292720628445 0.05949510812492 79.904 > 41 42 Br 0.59641551316491 0.18292720628445 0.05949510812492 79.904 > 41 43 Br 0.40358448683509 0.68292720628445 0.44050489187508 79.904 > 43 44 Br 0.90358448683509 0.68292720628445 0.44050489187508 79.904 > 43 45 Br 0.40358448683509 0.81707279371555 0.94050489187508 79.904 > 45 46 Br 0.90358448683509 0.81707279371555 0.94050489187508 79.904 > 45 47 Br 0.09641551316491 0.31707279371555 0.55949510812492 79.904 > 47 48 Br 0.59641551316491 0.31707279371555 0.55949510812492 79.904 > 47 49 Br 0.20060435847486 0.30784754602957 0.35966124133325 79.904 > 49 50 Br 0.70060435847486 0.30784754602957 0.35966124133325 79.904 > 49 51 Br 0.29939564152514 0.80784754602957 0.14033875866675 79.904 > 51 52 Br 0.79939564152514 0.80784754602957 0.14033875866675 79.904 > 51 53 Br 0.29939564152514 0.69215245397043 0.64033875866675 79.904 > 53 54 Br 0.79939564152514 0.69215245397043 0.64033875866675 79.904 > 53 55 Br 0.20060435847486 0.19215245397042 0.85966124133325 79.904 > 55 56 Br 0.70060435847486 0.19215245397042 0.85966124133325 79.904 > 55 57 Br 0.49471213187279 0.18063696403337 0.24426206630011 79.904 > 57 58 Br 0.99471213187279 0.18063696403337 0.24426206630011 79.904 > 57 59 Br 0.00528786812721 0.68063696403337 0.25573793369989 79.904 > 59 60 Br 0.50528786812721 0.68063696403337 0.25573793369989 79.904 > 59 61 Br 0.00528786812721 0.81936303596663 0.75573793369989 79.904 > 61 62 Br 0.50528786812721 0.81936303596663 0.75573793369989 79.904 > 61 63 Br 0.49471213187279 0.31936303596663 0.74426206630011 79.904 > 63 64 Br 0.99471213187279 0.31936303596663 0.74426206630011 79.904 > 63 65 Br 0.29541083297147 0.06946750473118 0.15105026065901 79.904 > 65 66 Br 0.79541083297147 0.06946750473118 0.15105026065901 79.904 > 65 67 Br 0.20458916702853 0.56946750473118 0.34894973934099 79.904 > 67 68 Br 0.70458916702853 0.56946750473118 0.34894973934099 79.904 > 67 69 Br 0.20458916702853 0.93053249526882 0.84894973934099 79.904 > 69 70 Br 0.70458916702853 0.93053249526882 0.84894973934099 79.904 > 69 71 Br 0.29541083297147 0.43053249526882 0.65105026065901 79.904 > 71 72 Br 0.79541083297147 0.43053249526882 0.65105026065901 79.904 > 71 73 Br 0.09065434650872 0.94121686164715 0.03977882749375 79.904 > 73 74 Br 0.59065434650872 0.94121686164715 0.03977882749375 79.904 > 73 75 Br 0.40934565349128 0.44121686164715 0.46022117250625 79.904 > 75 76 Br 0.90934565349128 0.44121686164715 0.46022117250625 79.904 > 75 77 Br 0.40934565349128 0.05878313835285 0.96022117250625 79.904 > 77 78 Br 0.90934565349128 0.05878313835285 0.96022117250625 79.904 > 77 79 Br 0.09065434650872 0.55878313835285 0.53977882749375 79.904 > 79 80 Br 0.59065434650872 0.55878313835285 0.53977882749375 79.904 > 79 81 Br 0.39281061774546 0.17440383421300 0.46883909586274 79.904 > 81 82 Br 0.89281061774546 0.17440383421300 0.46883909586274 79.904 > 81 83 Br 0.10718938225454 0.67440383421300 0.03116090413726 79.904 > 83 84 Br 0.60718938225454 0.67440383421300 0.03116090413726 79.904 > 83 85 Br 0.10718938225454 0.82559616578700 0.53116090413726 79.904 > 85 86 Br 0.60718938225454 0.82559616578700 0.53116090413726 79.904 > 85 87 Br 0.39281061774546 0.32559616578700 0.96883909586274 79.904 > 87 88 Br 0.89281061774546 0.32559616578700 0.96883909586274 79.904 > 87 89 Tb 0.14113814458002 0.18667825845731 0.44498041204140 158.925 > 89 90 Tb 0.64113814458002 0.18667825845731 0.44498041204140 158.925 > 89 91 Tb 0.35886185541998 0.68667825845731 0.05501958795859 158.925 > 91 92 Tb 0.85886185541998 0.68667825845731 0.05501958795859 158.925 > 91 93 Tb 0.35886185541998 0.81332174154269 0.55501958795859 158.925 > 93 94 Tb 0.85886185541998 0.81332174154269 0.55501958795859 158.925 > 93 95 Tb 0.14113814458002 0.31332174154269 0.94498041204141 158.925 > 95 96 Tb 0.64113814458002 0.31332174154269 0.94498041204141 158.925 > 95 97 Tb 0.24768832473971 0.94406192863991 0.23599483891606 158.925 > 97 98 Tb 0.74768832473971 0.94406192863991 0.23599483891606 158.925 > 97 99 Tb 0.25231167526029 0.44406192863991 0.26400516108394 158.925 > 99 100 Tb 0.75231167526029 0.44406192863991 0.26400516108394 158.925 > 99 101 Tb 0.25231167526029 0.05593807136009 0.76400516108394 158.925 > 101 102 Tb 0.75231167526029 0.05593807136009 0.76400516108394 158.925 > 101 103 Tb 0.24768832473971 0.55593807136009 0.73599483891606 158.925 > 103 104 Tb 0.74768832473971 0.55593807136009 0.73599483891606 158.925 > 103 105 Tb 0.24397584190528 0.16365643009643 0.27732451229476 158.925 > 105 106 Tb 0.74397584190528 0.16365643009643 0.27732451229476 158.925 > 105 107 Tb 0.25602415809472 0.66365643009644 0.22267548770525 158.925 > 107 108 Tb 0.75602415809472 0.66365643009644 0.22267548770525 158.925 > 107 109 Tb 0.25602415809472 0.83634356990356 0.72267548770525 158.925 > 109 110 Tb 0.75602415809472 0.83634356990356 0.72267548770525 158.925 > 109 111 Tb 0.24397584190528 0.33634356990357 0.77732451229475 158.925 > 111 112 Tb 0.74397584190528 0.33634356990357 0.77732451229475 158.925 > 111 113 Tb 0.06894141753378 0.05796285728253 0.18535375942376 158.925 > 113 114 Tb 0.56894141753378 0.05796285728253 0.18535375942376 158.925 > 113 115 Tb 0.43105858246622 0.55796285728253 0.31464624057624 158.925 > 115 116 Tb 0.93105858246622 0.55796285728253 0.31464624057624 158.925 > 115 117 Tb 0.43105858246622 0.94203714271747 0.81464624057624 158.925 > 117 118 Tb 0.93105858246622 0.94203714271747 0.81464624057624 158.925 > 117 119 Tb 0.06894141753378 0.44203714271748 0.68535375942376 158.925 > 119 120 Tb 0.56894141753378 0.44203714271748 0.68535375942376 158.925 > 119 121 Tb 0.16867041217326 0.95841730087393 0.46414453032648 158.925 > 121 122 Tb 0.66867041217326 0.95841730087393 0.46414453032648 158.925 > 121 123 Tb 0.33132958782674 0.45841730087393 0.03585546967352 158.925 > 123 124 Tb 0.83132958782674 0.45841730087393 0.03585546967352 158.925 > 123 125 Tb 0.33132958782674 0.04158269912607 0.53585546967352 158.925 > 125 126 Tb 0.83132958782674 0.04158269912607 0.53585546967352 158.925 > 125 127 Tb 0.16867041217326 0.54158269912607 0.96414453032648 158.925 > 127 128 Tb 0.66867041217326 0.54158269912607 0.96414453032648 158.925 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3111480 0.0000000 -0.1911386 0.0000000 4.9577112 0.0000000 -0.1911421 0.0000000 5.1143143 -------------------------- Born effective charges -------------------------- 1 C -1.5840402 0.1681911 0.3564052 0.3336370 -1.8400229 0.0345155 0.0470953 -0.5425575 -2.4703495 2 C -1.5840402 -0.1681911 0.3564052 -0.3336370 -1.8400229 -0.0345155 0.0470953 0.5425575 -2.4703495 3 C -1.5840402 0.1681911 0.3564052 0.3336370 -1.8400229 0.0345155 0.0470953 -0.5425575 -2.4703495 4 C -1.5840402 -0.1681911 0.3564052 -0.3336370 -1.8400229 -0.0345155 0.0470953 0.5425575 -2.4703495 5 C -1.5597088 0.2330302 0.0363007 0.1708439 -2.4510074 -0.0590663 0.2694423 0.3637687 -1.7236046 6 C -1.5597088 -0.2330302 0.0363007 -0.1708439 -2.4510074 0.0590663 0.2694423 -0.3637687 -1.7236046 7 C -1.5597088 0.2330302 0.0363007 0.1708439 -2.4510074 -0.0590663 0.2694423 0.3637687 -1.7236046 8 C -1.5597088 -0.2330302 0.0363007 -0.1708439 -2.4510074 0.0590663 0.2694423 -0.3637687 -1.7236046 9 Br -0.9956691 -0.4940964 -0.2224356 -0.3919613 -0.8819279 0.2484203 -0.3442661 0.1689912 -1.2194646 10 Br -0.9956691 0.4940964 -0.2224356 0.3919613 -0.8819279 -0.2484203 -0.3442661 -0.1689912 -1.2194646 11 Br -0.9956691 -0.4940964 -0.2224356 -0.3919613 -0.8819279 0.2484203 -0.3442661 0.1689912 -1.2194646 12 Br -0.9956691 0.4940964 -0.2224356 0.3919613 -0.8819279 -0.2484203 -0.3442661 -0.1689912 -1.2194646 13 Br -0.7663529 0.0487551 0.0522501 0.0319542 -0.8647939 0.1226087 0.0233509 0.1109557 -0.9937038 14 Br -0.7663529 -0.0487551 0.0522501 -0.0319542 -0.8647939 -0.1226087 0.0233509 -0.1109557 -0.9937038 15 Br -0.7663529 0.0487551 0.0522501 0.0319542 -0.8647939 0.1226087 0.0233509 0.1109557 -0.9937038 16 Br -0.7663529 -0.0487551 0.0522501 -0.0319542 -0.8647939 -0.1226087 0.0233509 -0.1109557 -0.9937038 17 Br -0.7942531 0.3845718 0.2242680 0.4016996 -1.7080618 -0.4289358 0.2067861 -0.4167425 -1.3162431 18 Br -0.7942531 -0.3845718 0.2242680 -0.4016996 -1.7080618 0.4289358 0.2067861 0.4167425 -1.3162431 19 Br -0.7942531 0.3845718 0.2242680 0.4016996 -1.7080618 -0.4289358 0.2067861 -0.4167425 -1.3162431 20 Br -0.7942531 -0.3845718 0.2242680 -0.4016996 -1.7080618 0.4289358 0.2067861 0.4167425 -1.3162431 21 Br -1.0234010 -0.7729021 0.2610227 -0.7989095 -1.5786099 0.9600009 0.1812088 0.8513502 -1.5288257 22 Br -1.0234010 0.7729021 0.2610227 0.7989095 -1.5786099 -0.9600009 0.1812088 -0.8513502 -1.5288257 23 Br -1.0234010 -0.7729021 0.2610227 -0.7989095 -1.5786099 0.9600009 0.1812088 0.8513502 -1.5288257 24 Br -1.0234010 0.7729021 0.2610227 0.7989095 -1.5786099 -0.9600009 0.1812088 -0.8513502 -1.5288257 25 Br -1.0347657 -0.5507248 0.4706036 -0.6858361 -2.0178250 0.4253329 0.5841864 0.5623195 -0.7485519 26 Br -1.0347657 0.5507248 0.4706036 0.6858361 -2.0178250 -0.4253329 0.5841864 -0.5623195 -0.7485519 27 Br -1.0347657 -0.5507248 0.4706036 -0.6858361 -2.0178250 0.4253329 0.5841864 0.5623195 -0.7485519 28 Br -1.0347657 0.5507248 0.4706036 0.6858361 -2.0178250 -0.4253329 0.5841864 -0.5623195 -0.7485519 29 Br -1.0066409 0.3196662 -0.3163633 0.3464700 -0.7819757 -0.0791095 -0.2388373 -0.1726627 -1.0845043 30 Br -1.0066409 -0.3196662 -0.3163633 -0.3464700 -0.7819757 0.0791095 -0.2388373 0.1726627 -1.0845043 31 Br -1.0066409 0.3196662 -0.3163633 0.3464700 -0.7819757 -0.0791095 -0.2388373 -0.1726627 -1.0845043 32 Br -1.0066409 -0.3196662 -0.3163633 -0.3464700 -0.7819757 0.0791095 -0.2388373 0.1726627 -1.0845043 33 Br -0.9907058 -0.1689322 0.4690573 -0.0772747 -1.1337323 0.0793448 0.4508529 0.0729500 -0.7875397 34 Br -0.9907058 0.1689322 0.4690573 0.0772747 -1.1337323 -0.0793448 0.4508529 -0.0729500 -0.7875397 35 Br -0.9907058 -0.1689322 0.4690573 -0.0772747 -1.1337323 0.0793448 0.4508529 0.0729500 -0.7875397 36 Br -0.9907058 0.1689322 0.4690573 0.0772747 -1.1337323 -0.0793448 0.4508529 -0.0729500 -0.7875397 37 Br -0.9904974 0.1009482 -0.6610110 0.0821680 -0.6537479 -0.2915327 -0.9522718 -0.3067808 -2.2908339 38 Br -0.9904974 -0.1009482 -0.6610110 -0.0821680 -0.6537479 0.2915327 -0.9522718 0.3067808 -2.2908339 39 Br -0.9904974 0.1009482 -0.6610110 0.0821680 -0.6537479 -0.2915327 -0.9522718 -0.3067808 -2.2908339 40 Br -0.9904974 -0.1009482 -0.6610110 -0.0821680 -0.6537479 0.2915327 -0.9522718 0.3067808 -2.2908339 41 Br -0.9974967 -0.4508072 -0.2258196 -0.4502691 -0.9488515 0.3028486 -0.1617190 0.3182917 -1.1259388 42 Br -0.9974967 0.4508072 -0.2258196 0.4502691 -0.9488515 -0.3028486 -0.1617190 -0.3182917 -1.1259388 43 Br -0.9974967 -0.4508072 -0.2258196 -0.4502691 -0.9488515 0.3028486 -0.1617190 0.3182917 -1.1259388 44 Br -0.9974967 0.4508072 -0.2258196 0.4502691 -0.9488515 -0.3028486 -0.1617190 -0.3182917 -1.1259388 45 Tb 2.5694873 -0.6639383 -0.4381571 -0.7353735 3.6399941 0.6097416 -0.4232630 0.3722055 2.7461777 46 Tb 2.5694873 0.6639383 -0.4381571 0.7353735 3.6399941 -0.6097416 -0.4232630 -0.3722055 2.7461777 47 Tb 2.5694873 -0.6639383 -0.4381571 -0.7353735 3.6399941 0.6097416 -0.4232630 0.3722055 2.7461777 48 Tb 2.5694873 0.6639383 -0.4381571 0.7353735 3.6399941 -0.6097416 -0.4232630 -0.3722055 2.7461777 49 Tb 2.6197552 -0.7546379 -0.4317666 -0.7345239 3.5535200 0.5626407 -0.4800919 0.9422322 3.2128548 50 Tb 2.6197552 0.7546379 -0.4317666 0.7345239 3.5535200 -0.5626407 -0.4800919 -0.9422322 3.2128548 51 Tb 2.6197552 -0.7546379 -0.4317666 -0.7345239 3.5535200 0.5626407 -0.4800919 0.9422322 3.2128548 52 Tb 2.6197552 0.7546379 -0.4317666 0.7345239 3.5535200 -0.5626407 -0.4800919 -0.9422322 3.2128548 53 Tb 2.2330415 0.7436413 -0.2044123 0.7619838 3.1974730 -0.9818502 -0.3070199 -1.0021126 2.8609715 54 Tb 2.2330415 -0.7436413 -0.2044123 -0.7619838 3.1974730 0.9818502 -0.3070199 1.0021126 2.8609715 55 Tb 2.2330415 0.7436413 -0.2044123 0.7619838 3.1974730 -0.9818502 -0.3070199 -1.0021126 2.8609715 56 Tb 2.2330415 -0.7436413 -0.2044123 -0.7619838 3.1974730 0.9818502 -0.3070199 1.0021126 2.8609715 57 Tb 2.4351574 0.5768952 0.4650596 0.4365119 2.4210913 -0.3831712 0.9405859 -0.1296480 3.9831116 58 Tb 2.4351574 -0.5768952 0.4650596 -0.4365119 2.4210913 0.3831712 0.9405859 0.1296480 3.9831116 59 Tb 2.4351574 0.5768952 0.4650596 0.4365119 2.4210913 -0.3831712 0.9405859 -0.1296480 3.9831116 60 Tb 2.4351574 -0.5768952 0.4650596 -0.4365119 2.4210913 0.3831712 0.9405859 0.1296480 3.9831116 61 Tb 1.8860901 0.3696753 0.1649983 0.3548255 2.0484778 -0.5020918 0.2039607 -0.4209198 2.4864443 62 Tb 1.8860901 -0.3696753 0.1649983 -0.3548255 2.0484778 0.5020918 0.2039607 0.4209198 2.4864443 63 Tb 1.8860901 0.3696753 0.1649983 0.3548255 2.0484778 -0.5020918 0.2039607 -0.4209198 2.4864443 64 Tb 1.8860901 -0.3696753 0.1649983 -0.3548255 2.0484778 0.5020918 0.2039607 0.4209198 2.4864443 ---------------------------------------------------------------------------- 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 25, 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 41, 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 73, 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 89, 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 113, 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 121, 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 08:43:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:43:05]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.936237450269337 0.000000000000000 0.000000000000000 b 0.000000000000000 16.303195479999996 0.000000000000000 c -6.964145927837347 0.000000000000000 11.311006276951167 Atomic positions (fractional): 1 C 0.42748258172263 0.03099685611216 0.32977376700846 12.011 2 C 0.57251741827737 0.53099685611216 0.17022623299154 12.011 3 C 0.57251741827737 0.96900314388784 0.67022623299154 12.011 4 C 0.42748258172263 0.46900314388784 0.82977376700846 12.011 5 C 0.37030261529758 0.08846924043766 0.37947653180657 12.011 6 C 0.62969738470242 0.58846924043766 0.12052346819343 12.011 7 C 0.62969738470242 0.91153075956234 0.62052346819343 12.011 8 C 0.37030261529758 0.41153075956234 0.87947653180657 12.011 9 Br 0.02902535023939 0.93548312629013 0.26227668540224 79.904 10 Br 0.97097464976061 0.43548312629013 0.23772331459776 79.904 11 Br 0.97097464976061 0.06451687370987 0.73772331459776 79.904 12 Br 0.02902535023939 0.56451687370987 0.76227668540224 79.904 13 Br 0.80322869612521 0.93295355428349 0.44277568509265 79.904 14 Br 0.19677130387479 0.43295355428349 0.05722431490735 79.904 15 Br 0.19677130387479 0.06704644571651 0.55722431490735 79.904 16 Br 0.80322869612521 0.56704644571651 0.94277568509265 79.904 17 Br 0.41668795469285 0.80185264046205 0.32969311801805 79.904 18 Br 0.58331204530715 0.30185264046205 0.17030688198195 79.904 19 Br 0.58331204530715 0.19814735953795 0.67030688198195 79.904 20 Br 0.41668795469285 0.69814735953795 0.82969311801805 79.904 21 Br 0.19283102632982 0.18292720628445 0.05949510812492 79.904 22 Br 0.80716897367018 0.68292720628445 0.44050489187508 79.904 23 Br 0.80716897367018 0.81707279371555 0.94050489187508 79.904 24 Br 0.19283102632982 0.31707279371555 0.55949510812492 79.904 25 Br 0.40120871694972 0.30784754602957 0.35966124133325 79.904 26 Br 0.59879128305028 0.80784754602957 0.14033875866675 79.904 27 Br 0.59879128305028 0.69215245397043 0.64033875866675 79.904 28 Br 0.40120871694972 0.19215245397042 0.85966124133325 79.904 29 Br 0.98942426374557 0.18063696403337 0.24426206630011 79.904 30 Br 0.01057573625443 0.68063696403337 0.25573793369989 79.904 31 Br 0.01057573625443 0.81936303596663 0.75573793369989 79.904 32 Br 0.98942426374557 0.31936303596663 0.74426206630011 79.904 33 Br 0.59082166594293 0.06946750473118 0.15105026065901 79.904 34 Br 0.40917833405707 0.56946750473118 0.34894973934099 79.904 35 Br 0.40917833405707 0.93053249526882 0.84894973934099 79.904 36 Br 0.59082166594293 0.43053249526882 0.65105026065901 79.904 37 Br 0.18130869301745 0.94121686164715 0.03977882749375 79.904 38 Br 0.81869130698255 0.44121686164715 0.46022117250625 79.904 39 Br 0.81869130698255 0.05878313835285 0.96022117250625 79.904 40 Br 0.18130869301745 0.55878313835285 0.53977882749375 79.904 41 Br 0.78562123549093 0.17440383421300 0.46883909586274 79.904 42 Br 0.21437876450907 0.67440383421300 0.03116090413726 79.904 43 Br 0.21437876450907 0.82559616578700 0.53116090413726 79.904 44 Br 0.78562123549093 0.32559616578700 0.96883909586274 79.904 45 Tb 0.28227628916003 0.18667825845731 0.44498041204140 158.925 46 Tb 0.71772371083997 0.68667825845731 0.05501958795859 158.925 47 Tb 0.71772371083997 0.81332174154269 0.55501958795859 158.925 48 Tb 0.28227628916003 0.31332174154269 0.94498041204141 158.925 49 Tb 0.49537664947942 0.94406192863991 0.23599483891606 158.925 50 Tb 0.50462335052058 0.44406192863991 0.26400516108394 158.925 51 Tb 0.50462335052058 0.05593807136009 0.76400516108394 158.925 52 Tb 0.49537664947942 0.55593807136009 0.73599483891606 158.925 53 Tb 0.48795168381057 0.16365643009643 0.27732451229476 158.925 54 Tb 0.51204831618943 0.66365643009644 0.22267548770525 158.925 55 Tb 0.51204831618943 0.83634356990356 0.72267548770525 158.925 56 Tb 0.48795168381057 0.33634356990357 0.77732451229475 158.925 57 Tb 0.13788283506756 0.05796285728253 0.18535375942376 158.925 58 Tb 0.86211716493244 0.55796285728253 0.31464624057624 158.925 59 Tb 0.86211716493244 0.94203714271747 0.81464624057624 158.925 60 Tb 0.13788283506756 0.44203714271748 0.68535375942376 158.925 61 Tb 0.33734082434651 0.95841730087393 0.46414453032648 158.925 62 Tb 0.66265917565349 0.45841730087393 0.03585546967352 158.925 63 Tb 0.66265917565349 0.04158269912607 0.53585546967352 158.925 64 Tb 0.33734082434651 0.54158269912607 0.96414453032648 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.872474900538673 0.000000000000000 0.000000000000000 b 0.000000000000000 16.303195479999996 0.000000000000000 c -6.964145927837347 0.000000000000000 11.311006276951167 Atomic positions (fractional): 1 C 0.21374129086131 0.03099685611216 0.32977376700846 12.011 > 1 2 C 0.71374129086131 0.03099685611216 0.32977376700846 12.011 > 1 3 C 0.28625870913869 0.53099685611216 0.17022623299154 12.011 > 3 4 C 0.78625870913869 0.53099685611216 0.17022623299154 12.011 > 3 5 C 0.28625870913869 0.96900314388784 0.67022623299154 12.011 > 5 6 C 0.78625870913869 0.96900314388784 0.67022623299154 12.011 > 5 7 C 0.21374129086131 0.46900314388784 0.82977376700846 12.011 > 7 8 C 0.71374129086131 0.46900314388784 0.82977376700846 12.011 > 7 9 C 0.18515130764879 0.08846924043766 0.37947653180657 12.011 > 9 10 C 0.68515130764879 0.08846924043766 0.37947653180657 12.011 > 9 11 C 0.31484869235121 0.58846924043766 0.12052346819343 12.011 > 11 12 C 0.81484869235121 0.58846924043766 0.12052346819343 12.011 > 11 13 C 0.31484869235121 0.91153075956234 0.62052346819343 12.011 > 13 14 C 0.81484869235121 0.91153075956234 0.62052346819343 12.011 > 13 15 C 0.18515130764879 0.41153075956234 0.87947653180657 12.011 > 15 16 C 0.68515130764879 0.41153075956234 0.87947653180657 12.011 > 15 17 Br 0.01451267511969 0.93548312629013 0.26227668540224 79.904 > 17 18 Br 0.51451267511969 0.93548312629013 0.26227668540224 79.904 > 17 19 Br 0.48548732488031 0.43548312629013 0.23772331459776 79.904 > 19 20 Br 0.98548732488031 0.43548312629013 0.23772331459776 79.904 > 19 21 Br 0.48548732488031 0.06451687370987 0.73772331459776 79.904 > 21 22 Br 0.98548732488031 0.06451687370987 0.73772331459776 79.904 > 21 23 Br 0.01451267511969 0.56451687370987 0.76227668540224 79.904 > 23 24 Br 0.51451267511969 0.56451687370987 0.76227668540224 79.904 > 23 25 Br 0.40161434806260 0.93295355428349 0.44277568509265 79.904 > 25 26 Br 0.90161434806260 0.93295355428349 0.44277568509265 79.904 > 25 27 Br 0.09838565193740 0.43295355428349 0.05722431490735 79.904 > 27 28 Br 0.59838565193740 0.43295355428349 0.05722431490735 79.904 > 27 29 Br 0.09838565193740 0.06704644571651 0.55722431490735 79.904 > 29 30 Br 0.59838565193740 0.06704644571651 0.55722431490735 79.904 > 29 31 Br 0.40161434806260 0.56704644571651 0.94277568509265 79.904 > 31 32 Br 0.90161434806260 0.56704644571651 0.94277568509265 79.904 > 31 33 Br 0.20834397734643 0.80185264046205 0.32969311801805 79.904 > 33 34 Br 0.70834397734643 0.80185264046205 0.32969311801805 79.904 > 33 35 Br 0.29165602265357 0.30185264046205 0.17030688198195 79.904 > 35 36 Br 0.79165602265357 0.30185264046205 0.17030688198195 79.904 > 35 37 Br 0.29165602265357 0.19814735953795 0.67030688198195 79.904 > 37 38 Br 0.79165602265357 0.19814735953795 0.67030688198195 79.904 > 37 39 Br 0.20834397734643 0.69814735953795 0.82969311801805 79.904 > 39 40 Br 0.70834397734643 0.69814735953795 0.82969311801805 79.904 > 39 41 Br 0.09641551316491 0.18292720628445 0.05949510812492 79.904 > 41 42 Br 0.59641551316491 0.18292720628445 0.05949510812492 79.904 > 41 43 Br 0.40358448683509 0.68292720628445 0.44050489187508 79.904 > 43 44 Br 0.90358448683509 0.68292720628445 0.44050489187508 79.904 > 43 45 Br 0.40358448683509 0.81707279371555 0.94050489187508 79.904 > 45 46 Br 0.90358448683509 0.81707279371555 0.94050489187508 79.904 > 45 47 Br 0.09641551316491 0.31707279371555 0.55949510812492 79.904 > 47 48 Br 0.59641551316491 0.31707279371555 0.55949510812492 79.904 > 47 49 Br 0.20060435847486 0.30784754602957 0.35966124133325 79.904 > 49 50 Br 0.70060435847486 0.30784754602957 0.35966124133325 79.904 > 49 51 Br 0.29939564152514 0.80784754602957 0.14033875866675 79.904 > 51 52 Br 0.79939564152514 0.80784754602957 0.14033875866675 79.904 > 51 53 Br 0.29939564152514 0.69215245397043 0.64033875866675 79.904 > 53 54 Br 0.79939564152514 0.69215245397043 0.64033875866675 79.904 > 53 55 Br 0.20060435847486 0.19215245397042 0.85966124133325 79.904 > 55 56 Br 0.70060435847486 0.19215245397042 0.85966124133325 79.904 > 55 57 Br 0.49471213187279 0.18063696403337 0.24426206630011 79.904 > 57 58 Br 0.99471213187279 0.18063696403337 0.24426206630011 79.904 > 57 59 Br 0.00528786812721 0.68063696403337 0.25573793369989 79.904 > 59 60 Br 0.50528786812721 0.68063696403337 0.25573793369989 79.904 > 59 61 Br 0.00528786812721 0.81936303596663 0.75573793369989 79.904 > 61 62 Br 0.50528786812721 0.81936303596663 0.75573793369989 79.904 > 61 63 Br 0.49471213187279 0.31936303596663 0.74426206630011 79.904 > 63 64 Br 0.99471213187279 0.31936303596663 0.74426206630011 79.904 > 63 65 Br 0.29541083297147 0.06946750473118 0.15105026065901 79.904 > 65 66 Br 0.79541083297147 0.06946750473118 0.15105026065901 79.904 > 65 67 Br 0.20458916702853 0.56946750473118 0.34894973934099 79.904 > 67 68 Br 0.70458916702853 0.56946750473118 0.34894973934099 79.904 > 67 69 Br 0.20458916702853 0.93053249526882 0.84894973934099 79.904 > 69 70 Br 0.70458916702853 0.93053249526882 0.84894973934099 79.904 > 69 71 Br 0.29541083297147 0.43053249526882 0.65105026065901 79.904 > 71 72 Br 0.79541083297147 0.43053249526882 0.65105026065901 79.904 > 71 73 Br 0.09065434650872 0.94121686164715 0.03977882749375 79.904 > 73 74 Br 0.59065434650872 0.94121686164715 0.03977882749375 79.904 > 73 75 Br 0.40934565349128 0.44121686164715 0.46022117250625 79.904 > 75 76 Br 0.90934565349128 0.44121686164715 0.46022117250625 79.904 > 75 77 Br 0.40934565349128 0.05878313835285 0.96022117250625 79.904 > 77 78 Br 0.90934565349128 0.05878313835285 0.96022117250625 79.904 > 77 79 Br 0.09065434650872 0.55878313835285 0.53977882749375 79.904 > 79 80 Br 0.59065434650872 0.55878313835285 0.53977882749375 79.904 > 79 81 Br 0.39281061774546 0.17440383421300 0.46883909586274 79.904 > 81 82 Br 0.89281061774546 0.17440383421300 0.46883909586274 79.904 > 81 83 Br 0.10718938225454 0.67440383421300 0.03116090413726 79.904 > 83 84 Br 0.60718938225454 0.67440383421300 0.03116090413726 79.904 > 83 85 Br 0.10718938225454 0.82559616578700 0.53116090413726 79.904 > 85 86 Br 0.60718938225454 0.82559616578700 0.53116090413726 79.904 > 85 87 Br 0.39281061774546 0.32559616578700 0.96883909586274 79.904 > 87 88 Br 0.89281061774546 0.32559616578700 0.96883909586274 79.904 > 87 89 Tb 0.14113814458002 0.18667825845731 0.44498041204140 158.925 > 89 90 Tb 0.64113814458002 0.18667825845731 0.44498041204140 158.925 > 89 91 Tb 0.35886185541998 0.68667825845731 0.05501958795859 158.925 > 91 92 Tb 0.85886185541998 0.68667825845731 0.05501958795859 158.925 > 91 93 Tb 0.35886185541998 0.81332174154269 0.55501958795859 158.925 > 93 94 Tb 0.85886185541998 0.81332174154269 0.55501958795859 158.925 > 93 95 Tb 0.14113814458002 0.31332174154269 0.94498041204141 158.925 > 95 96 Tb 0.64113814458002 0.31332174154269 0.94498041204141 158.925 > 95 97 Tb 0.24768832473971 0.94406192863991 0.23599483891606 158.925 > 97 98 Tb 0.74768832473971 0.94406192863991 0.23599483891606 158.925 > 97 99 Tb 0.25231167526029 0.44406192863991 0.26400516108394 158.925 > 99 100 Tb 0.75231167526029 0.44406192863991 0.26400516108394 158.925 > 99 101 Tb 0.25231167526029 0.05593807136009 0.76400516108394 158.925 > 101 102 Tb 0.75231167526029 0.05593807136009 0.76400516108394 158.925 > 101 103 Tb 0.24768832473971 0.55593807136009 0.73599483891606 158.925 > 103 104 Tb 0.74768832473971 0.55593807136009 0.73599483891606 158.925 > 103 105 Tb 0.24397584190528 0.16365643009643 0.27732451229476 158.925 > 105 106 Tb 0.74397584190528 0.16365643009643 0.27732451229476 158.925 > 105 107 Tb 0.25602415809472 0.66365643009644 0.22267548770525 158.925 > 107 108 Tb 0.75602415809472 0.66365643009644 0.22267548770525 158.925 > 107 109 Tb 0.25602415809472 0.83634356990356 0.72267548770525 158.925 > 109 110 Tb 0.75602415809472 0.83634356990356 0.72267548770525 158.925 > 109 111 Tb 0.24397584190528 0.33634356990357 0.77732451229475 158.925 > 111 112 Tb 0.74397584190528 0.33634356990357 0.77732451229475 158.925 > 111 113 Tb 0.06894141753378 0.05796285728253 0.18535375942376 158.925 > 113 114 Tb 0.56894141753378 0.05796285728253 0.18535375942376 158.925 > 113 115 Tb 0.43105858246622 0.55796285728253 0.31464624057624 158.925 > 115 116 Tb 0.93105858246622 0.55796285728253 0.31464624057624 158.925 > 115 117 Tb 0.43105858246622 0.94203714271747 0.81464624057624 158.925 > 117 118 Tb 0.93105858246622 0.94203714271747 0.81464624057624 158.925 > 117 119 Tb 0.06894141753378 0.44203714271748 0.68535375942376 158.925 > 119 120 Tb 0.56894141753378 0.44203714271748 0.68535375942376 158.925 > 119 121 Tb 0.16867041217326 0.95841730087393 0.46414453032648 158.925 > 121 122 Tb 0.66867041217326 0.95841730087393 0.46414453032648 158.925 > 121 123 Tb 0.33132958782674 0.45841730087393 0.03585546967352 158.925 > 123 124 Tb 0.83132958782674 0.45841730087393 0.03585546967352 158.925 > 123 125 Tb 0.33132958782674 0.04158269912607 0.53585546967352 158.925 > 125 126 Tb 0.83132958782674 0.04158269912607 0.53585546967352 158.925 > 125 127 Tb 0.16867041217326 0.54158269912607 0.96414453032648 158.925 > 127 128 Tb 0.66867041217326 0.54158269912607 0.96414453032648 158.925 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3111480 0.0000000 -0.1911386 0.0000000 4.9577112 0.0000000 -0.1911421 0.0000000 5.1143143 -------------------------- Born effective charges -------------------------- 1 C -1.5840402 0.1681911 0.3564052 0.3336370 -1.8400229 0.0345155 0.0470953 -0.5425575 -2.4703495 2 C -1.5840402 -0.1681911 0.3564052 -0.3336370 -1.8400229 -0.0345155 0.0470953 0.5425575 -2.4703495 3 C -1.5840402 0.1681911 0.3564052 0.3336370 -1.8400229 0.0345155 0.0470953 -0.5425575 -2.4703495 4 C -1.5840402 -0.1681911 0.3564052 -0.3336370 -1.8400229 -0.0345155 0.0470953 0.5425575 -2.4703495 5 C -1.5597088 0.2330302 0.0363007 0.1708439 -2.4510074 -0.0590663 0.2694423 0.3637687 -1.7236046 6 C -1.5597088 -0.2330302 0.0363007 -0.1708439 -2.4510074 0.0590663 0.2694423 -0.3637687 -1.7236046 7 C -1.5597088 0.2330302 0.0363007 0.1708439 -2.4510074 -0.0590663 0.2694423 0.3637687 -1.7236046 8 C -1.5597088 -0.2330302 0.0363007 -0.1708439 -2.4510074 0.0590663 0.2694423 -0.3637687 -1.7236046 9 Br -0.9956691 -0.4940964 -0.2224356 -0.3919613 -0.8819279 0.2484203 -0.3442661 0.1689912 -1.2194646 10 Br -0.9956691 0.4940964 -0.2224356 0.3919613 -0.8819279 -0.2484203 -0.3442661 -0.1689912 -1.2194646 11 Br -0.9956691 -0.4940964 -0.2224356 -0.3919613 -0.8819279 0.2484203 -0.3442661 0.1689912 -1.2194646 12 Br -0.9956691 0.4940964 -0.2224356 0.3919613 -0.8819279 -0.2484203 -0.3442661 -0.1689912 -1.2194646 13 Br -0.7663529 0.0487551 0.0522501 0.0319542 -0.8647939 0.1226087 0.0233509 0.1109557 -0.9937038 14 Br -0.7663529 -0.0487551 0.0522501 -0.0319542 -0.8647939 -0.1226087 0.0233509 -0.1109557 -0.9937038 15 Br -0.7663529 0.0487551 0.0522501 0.0319542 -0.8647939 0.1226087 0.0233509 0.1109557 -0.9937038 16 Br -0.7663529 -0.0487551 0.0522501 -0.0319542 -0.8647939 -0.1226087 0.0233509 -0.1109557 -0.9937038 17 Br -0.7942531 0.3845718 0.2242680 0.4016996 -1.7080618 -0.4289358 0.2067861 -0.4167425 -1.3162431 18 Br -0.7942531 -0.3845718 0.2242680 -0.4016996 -1.7080618 0.4289358 0.2067861 0.4167425 -1.3162431 19 Br -0.7942531 0.3845718 0.2242680 0.4016996 -1.7080618 -0.4289358 0.2067861 -0.4167425 -1.3162431 20 Br -0.7942531 -0.3845718 0.2242680 -0.4016996 -1.7080618 0.4289358 0.2067861 0.4167425 -1.3162431 21 Br -1.0234010 -0.7729021 0.2610227 -0.7989095 -1.5786099 0.9600009 0.1812088 0.8513502 -1.5288257 22 Br -1.0234010 0.7729021 0.2610227 0.7989095 -1.5786099 -0.9600009 0.1812088 -0.8513502 -1.5288257 23 Br -1.0234010 -0.7729021 0.2610227 -0.7989095 -1.5786099 0.9600009 0.1812088 0.8513502 -1.5288257 24 Br -1.0234010 0.7729021 0.2610227 0.7989095 -1.5786099 -0.9600009 0.1812088 -0.8513502 -1.5288257 25 Br -1.0347657 -0.5507248 0.4706036 -0.6858361 -2.0178250 0.4253329 0.5841864 0.5623195 -0.7485519 26 Br -1.0347657 0.5507248 0.4706036 0.6858361 -2.0178250 -0.4253329 0.5841864 -0.5623195 -0.7485519 27 Br -1.0347657 -0.5507248 0.4706036 -0.6858361 -2.0178250 0.4253329 0.5841864 0.5623195 -0.7485519 28 Br -1.0347657 0.5507248 0.4706036 0.6858361 -2.0178250 -0.4253329 0.5841864 -0.5623195 -0.7485519 29 Br -1.0066409 0.3196662 -0.3163633 0.3464700 -0.7819757 -0.0791095 -0.2388373 -0.1726627 -1.0845043 30 Br -1.0066409 -0.3196662 -0.3163633 -0.3464700 -0.7819757 0.0791095 -0.2388373 0.1726627 -1.0845043 31 Br -1.0066409 0.3196662 -0.3163633 0.3464700 -0.7819757 -0.0791095 -0.2388373 -0.1726627 -1.0845043 32 Br -1.0066409 -0.3196662 -0.3163633 -0.3464700 -0.7819757 0.0791095 -0.2388373 0.1726627 -1.0845043 33 Br -0.9907058 -0.1689322 0.4690573 -0.0772747 -1.1337323 0.0793448 0.4508529 0.0729500 -0.7875397 34 Br -0.9907058 0.1689322 0.4690573 0.0772747 -1.1337323 -0.0793448 0.4508529 -0.0729500 -0.7875397 35 Br -0.9907058 -0.1689322 0.4690573 -0.0772747 -1.1337323 0.0793448 0.4508529 0.0729500 -0.7875397 36 Br -0.9907058 0.1689322 0.4690573 0.0772747 -1.1337323 -0.0793448 0.4508529 -0.0729500 -0.7875397 37 Br -0.9904974 0.1009482 -0.6610110 0.0821680 -0.6537479 -0.2915327 -0.9522718 -0.3067808 -2.2908339 38 Br -0.9904974 -0.1009482 -0.6610110 -0.0821680 -0.6537479 0.2915327 -0.9522718 0.3067808 -2.2908339 39 Br -0.9904974 0.1009482 -0.6610110 0.0821680 -0.6537479 -0.2915327 -0.9522718 -0.3067808 -2.2908339 40 Br -0.9904974 -0.1009482 -0.6610110 -0.0821680 -0.6537479 0.2915327 -0.9522718 0.3067808 -2.2908339 41 Br -0.9974967 -0.4508072 -0.2258196 -0.4502691 -0.9488515 0.3028486 -0.1617190 0.3182917 -1.1259388 42 Br -0.9974967 0.4508072 -0.2258196 0.4502691 -0.9488515 -0.3028486 -0.1617190 -0.3182917 -1.1259388 43 Br -0.9974967 -0.4508072 -0.2258196 -0.4502691 -0.9488515 0.3028486 -0.1617190 0.3182917 -1.1259388 44 Br -0.9974967 0.4508072 -0.2258196 0.4502691 -0.9488515 -0.3028486 -0.1617190 -0.3182917 -1.1259388 45 Tb 2.5694873 -0.6639383 -0.4381571 -0.7353735 3.6399941 0.6097416 -0.4232630 0.3722055 2.7461777 46 Tb 2.5694873 0.6639383 -0.4381571 0.7353735 3.6399941 -0.6097416 -0.4232630 -0.3722055 2.7461777 47 Tb 2.5694873 -0.6639383 -0.4381571 -0.7353735 3.6399941 0.6097416 -0.4232630 0.3722055 2.7461777 48 Tb 2.5694873 0.6639383 -0.4381571 0.7353735 3.6399941 -0.6097416 -0.4232630 -0.3722055 2.7461777 49 Tb 2.6197552 -0.7546379 -0.4317666 -0.7345239 3.5535200 0.5626407 -0.4800919 0.9422322 3.2128548 50 Tb 2.6197552 0.7546379 -0.4317666 0.7345239 3.5535200 -0.5626407 -0.4800919 -0.9422322 3.2128548 51 Tb 2.6197552 -0.7546379 -0.4317666 -0.7345239 3.5535200 0.5626407 -0.4800919 0.9422322 3.2128548 52 Tb 2.6197552 0.7546379 -0.4317666 0.7345239 3.5535200 -0.5626407 -0.4800919 -0.9422322 3.2128548 53 Tb 2.2330415 0.7436413 -0.2044123 0.7619838 3.1974730 -0.9818502 -0.3070199 -1.0021126 2.8609715 54 Tb 2.2330415 -0.7436413 -0.2044123 -0.7619838 3.1974730 0.9818502 -0.3070199 1.0021126 2.8609715 55 Tb 2.2330415 0.7436413 -0.2044123 0.7619838 3.1974730 -0.9818502 -0.3070199 -1.0021126 2.8609715 56 Tb 2.2330415 -0.7436413 -0.2044123 -0.7619838 3.1974730 0.9818502 -0.3070199 1.0021126 2.8609715 57 Tb 2.4351574 0.5768952 0.4650596 0.4365119 2.4210913 -0.3831712 0.9405859 -0.1296480 3.9831116 58 Tb 2.4351574 -0.5768952 0.4650596 -0.4365119 2.4210913 0.3831712 0.9405859 0.1296480 3.9831116 59 Tb 2.4351574 0.5768952 0.4650596 0.4365119 2.4210913 -0.3831712 0.9405859 -0.1296480 3.9831116 60 Tb 2.4351574 -0.5768952 0.4650596 -0.4365119 2.4210913 0.3831712 0.9405859 0.1296480 3.9831116 61 Tb 1.8860901 0.3696753 0.1649983 0.3548255 2.0484778 -0.5020918 0.2039607 -0.4209198 2.4864443 62 Tb 1.8860901 -0.3696753 0.1649983 -0.3548255 2.0484778 0.5020918 0.2039607 0.4209198 2.4864443 63 Tb 1.8860901 0.3696753 0.1649983 0.3548255 2.0484778 -0.5020918 0.2039607 -0.4209198 2.4864443 64 Tb 1.8860901 -0.3696753 0.1649983 -0.3548255 2.0484778 0.5020918 0.2039607 0.4209198 2.4864443 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (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 ... [ 6 3 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.34, Number of G-points: 297, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 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 0.586 ( 0.000 0.000 0.000) 0.000 0.710 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.438 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.202 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.314 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.461 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.693 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 4.830 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 4.968 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.061 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.264 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.525 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.550 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.938 ( 0.000 0.000 0.000) 0.000 6.193 ( 0.000 0.000 0.000) 0.000 6.276 ( 0.000 0.000 0.000) 0.000 12.128 ( 0.000 0.000 0.000) 0.000 12.162 ( 0.000 0.000 0.000) 0.000 12.417 ( 0.000 0.000 0.000) 0.000 12.428 ( 0.000 0.000 0.000) 0.000 12.623 ( 0.000 0.000 0.000) 0.000 12.775 ( 0.000 0.000 0.000) 0.000 13.212 ( 0.000 0.000 0.000) 0.000 13.274 ( 0.000 0.000 0.000) 0.000 14.025 ( 0.000 0.000 0.000) 0.000 14.032 ( 0.000 0.000 0.000) 0.000 14.262 ( 0.000 0.000 0.000) 0.000 14.283 ( 0.000 0.000 0.000) 0.000 14.587 ( 0.000 0.000 0.000) 0.000 14.621 ( 0.000 0.000 0.000) 0.000 15.655 ( 0.000 0.000 0.000) 0.000 15.690 ( 0.000 0.000 0.000) 0.000 17.886 ( 0.000 0.000 0.000) 0.000 18.013 ( 0.000 0.000 0.000) 0.000 18.081 ( 0.000 0.000 0.000) 0.000 18.276 ( 0.000 0.000 0.000) 0.000 36.548 ( 0.000 0.000 0.000) 0.000 36.549 ( 0.000 0.000 0.000) 0.000 36.813 ( 0.000 0.000 0.000) 0.000 36.833 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 8.774 0.000 5.024) 10.111 0.225 ( 7.597 0.000 8.250) 11.215 0.403 ( 7.938 0.000 23.360) 24.672 0.642 ( 0.800 0.000 6.661) 6.709 0.718 ( 0.530 0.000 0.714) 0.890 0.832 ( 0.606 0.000 -0.569) 0.831 0.852 ( -1.815 0.000 -4.235) 4.607 0.883 ( 0.386 0.000 -1.803) 1.843 0.925 ( -3.207 0.000 -6.030) 6.830 0.977 ( 1.221 0.000 4.157) 4.332 1.009 ( 0.839 0.000 2.419) 2.561 1.034 ( -1.044 0.000 -2.077) 2.324 1.056 ( 0.484 0.000 -0.061) 0.488 1.104 ( -1.078 0.000 -3.071) 3.255 1.139 ( -0.084 0.000 -0.667) 0.672 1.172 ( 0.577 0.000 0.251) 0.629 1.178 ( 1.069 0.000 1.330) 1.707 1.186 ( 0.111 0.000 0.651) 0.661 1.320 ( 1.294 0.000 1.758) 2.183 1.322 ( 0.518 0.000 2.328) 2.385 1.369 ( 0.241 0.000 1.602) 1.620 1.381 ( 0.887 0.000 -0.101) 0.893 1.418 ( -0.217 0.000 0.890) 0.916 1.444 ( 0.252 0.000 0.102) 0.272 1.480 ( 1.041 0.000 3.921) 4.057 1.503 ( -0.971 0.000 0.295) 1.015 1.529 ( -1.122 0.000 -0.667) 1.305 1.545 ( -0.219 0.000 0.383) 0.441 1.563 ( 0.051 0.000 -0.229) 0.235 1.594 ( -0.026 0.000 -0.544) 0.544 1.601 ( 0.649 0.000 0.614) 0.894 1.619 ( 0.304 0.000 -0.366) 0.475 1.643 ( 0.382 0.000 1.888) 1.926 1.660 ( -0.120 0.000 2.681) 2.684 1.661 ( -0.595 0.000 1.300) 1.429 1.693 ( -1.322 0.000 -0.013) 1.322 1.711 ( -0.107 0.000 -0.607) 0.617 1.717 ( -0.459 0.000 -2.093) 2.143 1.725 ( -1.782 0.000 -1.072) 2.080 1.739 ( -0.384 0.000 1.748) 1.790 1.772 ( -0.655 0.000 0.663) 0.932 1.790 ( -0.902 0.000 2.354) 2.520 1.837 ( 0.973 0.000 -1.815) 2.060 1.848 ( -0.911 0.000 -0.506) 1.042 1.901 ( -0.505 0.000 0.958) 1.083 1.955 ( -0.168 0.000 -0.918) 0.933 1.967 ( 0.295 0.000 -1.084) 1.124 1.973 ( 0.510 0.000 -1.113) 1.224 1.986 ( 0.546 0.000 -0.503) 0.742 2.015 ( 0.910 0.000 -0.404) 0.996 2.027 ( 0.921 0.000 -0.121) 0.929 2.056 ( 0.438 0.000 -1.234) 1.310 2.066 ( -1.908 0.000 -0.469) 1.965 2.117 ( 0.068 0.000 -1.123) 1.125 2.162 ( -1.471 0.000 -4.335) 4.578 2.182 ( -0.181 0.000 0.429) 0.466 2.198 ( 0.163 0.000 1.177) 1.189 2.239 ( -0.386 0.000 -2.355) 2.387 2.267 ( -0.486 0.000 -0.156) 0.510 2.286 ( -0.457 0.000 -0.473) 0.658 2.321 ( -0.312 0.000 0.602) 0.678 2.406 ( -1.754 0.000 -2.904) 3.393 2.498 ( -0.273 0.000 0.638) 0.694 2.505 ( -0.729 0.000 0.019) 0.730 2.537 ( 1.706 0.000 -1.235) 2.106 2.600 ( -0.372 0.000 0.273) 0.461 2.611 ( 0.113 0.000 -1.922) 1.926 2.641 ( 0.437 0.000 -1.885) 1.935 2.709 ( -0.232 0.000 -0.763) 0.798 2.714 ( -0.232 0.000 -0.995) 1.021 2.802 ( 0.344 0.000 1.570) 1.607 2.854 ( 0.331 0.000 -0.663) 0.741 2.959 ( -0.320 0.000 -1.604) 1.636 2.979 ( -0.878 0.000 -1.439) 1.686 3.034 ( 0.561 0.000 2.247) 2.316 3.066 ( 0.423 0.000 0.052) 0.426 3.084 ( -0.378 0.000 0.250) 0.453 3.129 ( -0.515 0.000 1.405) 1.496 3.146 ( 0.002 0.000 -0.969) 0.969 3.164 ( 0.896 0.000 0.123) 0.905 3.221 ( -0.152 0.000 0.003) 0.152 3.246 ( -0.041 0.000 0.503) 0.505 3.282 ( -0.743 0.000 4.432) 4.494 3.294 ( 0.015 0.000 -2.444) 2.444 3.327 ( -0.204 0.000 -0.145) 0.250 3.356 ( 0.814 0.000 -0.530) 0.972 3.360 ( -0.093 0.000 0.963) 0.967 3.392 ( -0.328 0.000 0.871) 0.931 3.426 ( -0.815 0.000 0.759) 1.114 3.432 ( -1.349 0.000 0.883) 1.613 3.475 ( -0.685 0.000 0.826) 1.073 3.484 ( 0.025 0.000 -1.141) 1.142 3.495 ( 1.131 0.000 -1.353) 1.763 3.525 ( 0.538 0.000 1.499) 1.593 3.543 ( -0.777 0.000 3.335) 3.424 3.565 ( 0.435 0.000 -0.422) 0.606 3.571 ( 0.202 0.000 0.197) 0.282 3.584 ( -0.277 0.000 -0.487) 0.560 3.622 ( 0.718 0.000 -1.553) 1.711 3.640 ( 0.028 0.000 1.383) 1.384 3.652 ( -0.164 0.000 1.789) 1.796 3.721 ( 0.025 0.000 -1.601) 1.601 3.737 ( 0.213 0.000 -0.213) 0.301 3.806 ( -0.634 0.000 -1.040) 1.218 3.849 ( -0.932 0.000 0.326) 0.987 3.886 ( 0.973 0.000 -1.356) 1.670 3.898 ( -0.042 0.000 0.376) 0.378 3.900 ( 0.772 0.000 0.109) 0.779 3.938 ( 0.764 0.000 -1.031) 1.283 4.013 ( -1.122 0.000 0.769) 1.361 4.036 ( 0.279 0.000 1.957) 1.977 4.045 ( 0.043 0.000 0.661) 0.663 4.101 ( -0.739 0.000 1.317) 1.511 4.115 ( 0.472 0.000 0.961) 1.071 4.118 ( 1.303 0.000 -0.877) 1.571 4.144 ( -0.512 0.000 0.114) 0.524 4.171 ( -0.254 0.000 -0.130) 0.285 4.177 ( 0.260 0.000 -0.537) 0.597 4.199 ( -0.187 0.000 0.020) 0.189 4.235 ( -1.402 0.000 1.233) 1.867 4.238 ( 1.020 0.000 1.394) 1.727 4.257 ( -0.220 0.000 0.421) 0.475 4.287 ( 0.474 0.000 -1.185) 1.276 4.291 ( 0.269 0.000 -0.847) 0.889 4.318 ( -0.269 0.000 1.569) 1.592 4.333 ( 0.146 0.000 -2.836) 2.840 4.333 ( 1.425 0.000 -1.337) 1.955 4.390 ( -0.526 0.000 -1.354) 1.453 4.402 ( 0.291 0.000 -0.533) 0.607 4.422 ( -1.454 0.000 1.660) 2.207 4.444 ( -0.602 0.000 -1.327) 1.458 4.486 ( -0.300 0.000 0.222) 0.373 4.512 ( -0.964 0.000 1.788) 2.031 4.533 ( 0.740 0.000 0.815) 1.100 4.550 ( -0.001 0.000 -0.278) 0.278 4.577 ( 0.785 0.000 -1.136) 1.381 4.591 ( -0.444 0.000 0.913) 1.015 4.613 ( 1.596 0.000 0.368) 1.638 4.700 ( -2.540 0.000 2.346) 3.457 4.717 ( 0.203 0.000 -0.140) 0.247 4.775 ( -0.471 0.000 4.441) 4.466 4.822 ( 0.995 0.000 1.633) 1.912 4.823 ( -0.052 0.000 -0.919) 0.921 4.885 ( -1.256 0.000 -2.925) 3.183 5.048 ( -1.268 0.000 -0.284) 1.299 5.051 ( 1.636 0.000 1.765) 2.406 5.081 ( -0.631 0.000 0.572) 0.851 5.121 ( -0.768 0.000 -0.603) 0.976 5.251 ( -1.458 0.000 -1.041) 1.791 5.258 ( -1.421 0.000 -1.278) 1.911 5.317 ( -0.593 0.000 2.061) 2.144 5.400 ( 1.267 0.000 -0.983) 1.604 5.404 ( 0.412 0.000 -1.735) 1.784 5.480 ( 1.325 0.000 2.308) 2.662 5.508 ( -1.466 0.000 -0.340) 1.505 5.539 ( -2.039 0.000 1.152) 2.342 5.565 ( -0.003 0.000 -0.817) 0.817 5.580 ( -0.832 0.000 -0.249) 0.868 5.592 ( 0.315 0.000 -0.877) 0.932 5.598 ( 0.617 0.000 0.407) 0.739 5.687 ( -0.443 0.000 4.574) 4.595 5.758 ( -0.807 0.000 -0.217) 0.836 5.831 ( 0.517 0.000 -0.714) 0.882 5.881 ( 0.468 0.000 -4.009) 4.036 5.919 ( -1.173 0.000 -1.633) 2.010 5.982 ( -1.023 0.000 0.760) 1.274 6.244 ( 3.238 0.000 2.589) 4.145 6.282 ( -0.084 0.000 1.185) 1.188 12.122 ( 0.112 0.000 -1.263) 1.268 12.126 ( -1.148 0.000 -3.470) 3.655 12.446 ( 0.567 0.000 3.402) 3.449 12.571 ( -8.956 0.000 12.409) 15.303 12.661 ( 1.986 0.000 3.288) 3.841 13.001 ( -2.881 0.000 2.433) 3.770 13.209 ( -0.280 0.000 -0.300) 0.410 13.265 ( -0.934 0.000 -0.192) 0.953 14.030 ( 0.346 0.000 0.305) 0.461 14.037 ( 0.332 0.000 0.321) 0.462 14.271 ( 0.095 0.000 0.997) 1.001 14.287 ( 0.249 0.000 0.302) 0.392 14.587 ( 0.123 0.000 -0.313) 0.337 14.617 ( -0.156 0.000 -0.393) 0.423 15.657 ( 0.238 0.000 -0.042) 0.241 15.691 ( 0.076 0.000 -0.180) 0.195 17.892 ( 0.637 0.000 -0.030) 0.638 18.015 ( 0.404 0.000 -0.179) 0.441 18.092 ( 1.076 0.000 0.291) 1.115 18.288 ( 2.927 0.000 -7.743) 8.278 36.551 ( 0.199 0.000 0.241) 0.312 36.552 ( 0.189 0.000 0.234) 0.300 36.814 ( -0.090 0.000 -0.036) 0.097 36.831 ( -0.024 0.000 -0.265) 0.266 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 5.856 0.000 4.263) 7.243 0.412 ( 4.393 0.000 7.887) 9.028 0.693 ( 3.883 0.000 7.626) 8.557 0.706 ( 1.320 0.000 2.545) 2.867 0.734 ( 0.912 0.000 -2.108) 2.297 0.803 ( 0.227 0.000 1.234) 1.254 0.825 ( -1.664 0.000 -1.807) 2.457 0.856 ( -0.687 0.000 -1.312) 1.481 0.877 ( 1.659 0.000 2.096) 2.673 0.966 ( -1.563 0.000 -3.094) 3.466 0.989 ( -2.099 0.000 -4.372) 4.850 1.039 ( -1.593 0.000 -1.009) 1.886 1.076 ( 2.395 0.000 7.426) 7.803 1.110 ( 1.686 0.000 2.179) 2.756 1.128 ( 0.566 0.000 -0.558) 0.795 1.174 ( 0.155 0.000 -0.389) 0.419 1.202 ( -0.335 0.000 0.880) 0.942 1.209 ( 0.522 0.000 1.192) 1.301 1.365 ( 1.121 0.000 3.241) 3.430 1.374 ( 1.810 0.000 3.170) 3.650 1.382 ( 0.390 0.000 0.316) 0.502 1.401 ( 0.616 0.000 0.367) 0.717 1.424 ( -0.419 0.000 1.477) 1.536 1.450 ( 0.427 0.000 -0.249) 0.494 1.478 ( -2.389 0.000 0.067) 2.390 1.514 ( -0.472 0.000 0.481) 0.674 1.518 ( 0.513 0.000 -0.425) 0.666 1.548 ( -0.419 0.000 1.094) 1.172 1.582 ( 1.080 0.000 2.193) 2.445 1.604 ( 0.374 0.000 1.364) 1.414 1.617 ( 0.106 0.000 -0.087) 0.137 1.622 ( 0.396 0.000 1.193) 1.257 1.643 ( -1.258 0.000 -0.216) 1.277 1.662 ( -1.611 0.000 1.468) 2.179 1.671 ( 0.183 0.000 1.521) 1.532 1.673 ( -0.990 0.000 0.254) 1.022 1.690 ( -0.958 0.000 0.292) 1.001 1.698 ( -0.665 0.000 1.167) 1.343 1.712 ( 0.684 0.000 -0.371) 0.778 1.751 ( 0.365 0.000 -0.414) 0.552 1.779 ( 0.853 0.000 0.655) 1.075 1.796 ( -0.676 0.000 0.889) 1.117 1.829 ( -0.049 0.000 -2.614) 2.614 1.832 ( -0.672 0.000 -0.996) 1.202 1.888 ( -1.406 0.000 -0.440) 1.474 1.939 ( -0.106 0.000 -1.407) 1.411 1.960 ( 0.309 0.000 -1.083) 1.126 1.965 ( 0.066 0.000 -1.341) 1.343 1.980 ( 0.575 0.000 -2.458) 2.524 2.009 ( -0.435 0.000 -2.227) 2.269 2.031 ( 0.082 0.000 -0.469) 0.476 2.031 ( -2.422 0.000 1.489) 2.842 2.050 ( 0.837 0.000 -1.348) 1.587 2.085 ( -0.194 0.000 -3.739) 3.744 2.096 ( -0.729 0.000 -3.290) 3.370 2.172 ( -0.719 0.000 -0.546) 0.902 2.199 ( -0.856 0.000 -1.273) 1.534 2.223 ( 0.556 0.000 0.904) 1.061 2.261 ( -0.381 0.000 -0.050) 0.384 2.282 ( -0.109 0.000 1.369) 1.374 2.313 ( -0.665 0.000 -0.356) 0.754 2.349 ( -0.924 0.000 -3.064) 3.200 2.500 ( -0.380 0.000 0.978) 1.049 2.500 ( -0.176 0.000 0.516) 0.545 2.550 ( 1.133 0.000 -0.908) 1.452 2.598 ( 0.104 0.000 -0.669) 0.677 2.609 ( 0.203 0.000 2.008) 2.018 2.628 ( 0.167 0.000 -1.856) 1.864 2.688 ( -0.468 0.000 -2.258) 2.306 2.700 ( -0.417 0.000 -0.495) 0.647 2.819 ( 0.270 0.000 0.610) 0.667 2.851 ( 0.261 0.000 -0.821) 0.862 2.938 ( -0.311 0.000 -1.054) 1.099 2.949 ( -0.815 0.000 -0.949) 1.251 3.060 ( 0.195 0.000 0.584) 0.616 3.076 ( 0.491 0.000 0.291) 0.571 3.090 ( 0.160 0.000 1.865) 1.872 3.132 ( -0.523 0.000 1.104) 1.222 3.133 ( -0.069 0.000 -1.319) 1.321 3.183 ( 0.876 0.000 0.033) 0.877 3.227 ( 0.197 0.000 0.825) 0.848 3.252 ( -0.095 0.000 0.769) 0.774 3.275 ( 0.351 0.000 -1.965) 1.996 3.285 ( -1.058 0.000 0.039) 1.058 3.341 ( -0.449 0.000 -0.902) 1.007 3.346 ( 0.965 0.000 1.642) 1.905 3.383 ( 0.702 0.000 1.254) 1.437 3.396 ( 0.091 0.000 0.188) 0.209 3.411 ( -1.202 0.000 -0.183) 1.216 3.426 ( -0.663 0.000 0.228) 0.701 3.467 ( -0.780 0.000 -0.118) 0.789 3.481 ( 0.484 0.000 -0.212) 0.528 3.491 ( 0.171 0.000 -0.978) 0.993 3.552 ( 0.494 0.000 0.608) 0.783 3.552 ( -0.270 0.000 0.928) 0.967 3.569 ( 0.212 0.000 0.339) 0.400 3.573 ( -0.047 0.000 -0.809) 0.810 3.600 ( 0.393 0.000 3.437) 3.459 3.626 ( 0.730 0.000 -0.245) 0.770 3.656 ( -0.000 0.000 1.373) 1.373 3.664 ( -0.127 0.000 0.848) 0.858 3.696 ( -0.169 0.000 -2.678) 2.683 3.738 ( 0.319 0.000 -0.489) 0.583 3.781 ( -0.778 0.000 -1.047) 1.305 3.840 ( -0.112 0.000 -0.288) 0.309 3.893 ( 0.148 0.000 1.163) 1.172 3.903 ( -0.092 0.000 0.595) 0.602 3.915 ( 1.050 0.000 -0.907) 1.388 3.945 ( 0.799 0.000 -0.057) 0.801 4.003 ( -0.761 0.000 0.425) 0.871 4.045 ( -0.168 0.000 -0.377) 0.412 4.059 ( 0.265 0.000 1.257) 1.285 4.103 ( -0.659 0.000 1.004) 1.200 4.128 ( 0.918 0.000 -0.747) 1.183 4.133 ( -0.110 0.000 0.813) 0.820 4.142 ( 0.281 0.000 0.796) 0.844 4.164 ( -0.302 0.000 -0.248) 0.391 4.175 ( 0.311 0.000 -0.855) 0.910 4.199 ( -0.141 0.000 0.418) 0.441 4.225 ( -1.358 0.000 1.371) 1.930 4.246 ( -0.751 0.000 -0.353) 0.829 4.267 ( 0.453 0.000 0.838) 0.952 4.286 ( 0.634 0.000 -0.938) 1.132 4.292 ( 0.491 0.000 0.335) 0.594 4.304 ( -0.283 0.000 -1.842) 1.863 4.331 ( -0.517 0.000 1.908) 1.977 4.343 ( 1.238 0.000 -1.328) 1.815 4.375 ( -0.083 0.000 -0.516) 0.523 4.393 ( 0.079 0.000 -1.273) 1.275 4.412 ( -0.597 0.000 -0.098) 0.605 4.433 ( 0.488 0.000 -0.483) 0.687 4.498 ( 0.818 0.000 1.019) 1.307 4.516 ( -0.754 0.000 1.968) 2.108 4.547 ( -0.452 0.000 0.125) 0.469 4.548 ( -0.337 0.000 1.169) 1.217 4.571 ( 0.302 0.000 -1.262) 1.298 4.593 ( -0.299 0.000 0.314) 0.434 4.648 ( 2.193 0.000 0.191) 2.201 4.699 ( -0.349 0.000 2.208) 2.235 4.715 ( -0.413 0.000 -0.476) 0.630 4.780 ( -0.724 0.000 -1.724) 1.869 4.824 ( -0.801 0.000 -1.642) 1.827 4.831 ( 0.287 0.000 1.706) 1.730 4.879 ( 1.579 0.000 1.194) 1.980 5.022 ( -1.364 0.000 0.193) 1.378 5.073 ( -0.661 0.000 0.027) 0.662 5.082 ( 0.517 0.000 0.354) 0.627 5.104 ( -0.661 0.000 0.004) 0.661 5.218 ( -0.900 0.000 -0.897) 1.270 5.220 ( -0.602 0.000 -2.274) 2.352 5.328 ( -0.267 0.000 1.268) 1.296 5.394 ( 0.313 0.000 -1.199) 1.239 5.407 ( 1.047 0.000 -1.465) 1.800 5.484 ( -1.125 0.000 0.180) 1.139 5.503 ( -2.538 0.000 0.759) 2.649 5.525 ( 0.124 0.000 2.316) 2.319 5.560 ( 0.033 0.000 -0.131) 0.135 5.570 ( 0.484 0.000 -0.689) 0.842 5.588 ( 0.534 0.000 -1.219) 1.331 5.613 ( 0.472 0.000 0.369) 0.599 5.723 ( 0.216 0.000 2.338) 2.348 5.743 ( -0.665 0.000 0.276) 0.720 5.824 ( -0.129 0.000 -1.501) 1.506 5.846 ( -0.057 0.000 -2.774) 2.775 5.878 ( -1.323 0.000 -1.152) 1.754 5.982 ( -0.284 0.000 0.959) 1.000 6.295 ( 0.017 0.000 1.131) 1.131 6.320 ( 2.343 0.000 1.977) 3.066 12.077 ( -0.791 0.000 -2.371) 2.499 12.109 ( 0.108 0.000 -1.302) 1.307 12.487 ( 0.557 0.000 2.295) 2.362 12.550 ( -3.262 0.000 3.590) 4.851 12.729 ( 1.416 0.000 3.222) 3.520 12.980 ( -2.038 0.000 1.762) 2.694 13.196 ( -0.450 0.000 -0.711) 0.841 13.244 ( -1.040 0.000 -0.361) 1.101 14.040 ( 0.336 0.000 0.301) 0.451 14.047 ( 0.312 0.000 0.306) 0.437 14.285 ( 0.310 0.000 0.678) 0.745 14.295 ( 0.257 0.000 0.334) 0.421 14.585 ( 0.113 0.000 -0.343) 0.361 14.610 ( -0.149 0.000 -0.410) 0.437 15.661 ( 0.233 0.000 -0.047) 0.237 15.690 ( 0.083 0.000 -0.186) 0.204 17.903 ( 0.603 0.000 -0.064) 0.606 18.021 ( 0.422 0.000 -0.145) 0.446 18.116 ( 1.102 0.000 0.342) 1.153 18.258 ( 0.391 0.000 -2.943) 2.969 36.558 ( 0.194 0.000 0.247) 0.314 36.559 ( 0.197 0.000 0.247) 0.316 36.811 ( -0.007 0.000 -0.177) 0.177 36.828 ( -0.027 0.000 -0.274) 0.276 ======================= Grid point 3 (4/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 0.000 -0.000) 0.000 0.505 ( 0.000 0.000 0.000) 0.000 0.692 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.734 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 -0.000) 0.000 0.860 ( 0.000 0.000 -0.000) 0.000 0.892 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 -0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 1.012 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 -0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.404 ( -0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.435 ( -0.000 0.000 -0.000) 0.000 1.442 ( 0.000 0.000 -0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 -0.000) 0.000 1.521 ( 0.000 0.000 -0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 -0.000) 0.000 1.631 ( 0.000 0.000 -0.000) 0.000 1.637 ( 0.000 0.000 -0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.687 ( -0.000 0.000 -0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 -0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.862 ( -0.000 0.000 -0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.984 ( -0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 -0.000) 0.000 2.060 ( 0.000 0.000 -0.000) 0.000 2.074 ( -0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 -0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 -0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 -0.000) 0.000 2.504 ( 0.000 0.000 -0.000) 0.000 2.555 ( 0.000 0.000 -0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 -0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.652 ( -0.000 0.000 -0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 -0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.115 ( -0.000 0.000 -0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 -0.000) 0.000 3.237 ( 0.000 0.000 -0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 -0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.391 ( -0.000 0.000 -0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.413 ( -0.000 0.000 -0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 -0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 -0.000) 0.000 3.663 ( 0.000 0.000 -0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 -0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 -0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 -0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 -0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 -0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 -0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 -0.000) 0.000 4.292 ( 0.000 0.000 -0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.541 ( -0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.682 ( -0.000 0.000 -0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.723 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 -0.000) 0.000 4.807 ( 0.000 0.000 0.000) 0.000 4.843 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 -0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.536 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.586 ( 0.000 0.000 0.000) 0.000 5.619 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 -0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 5.862 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 6.302 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 12.057 ( 0.000 0.000 0.000) 0.000 12.102 ( 0.000 0.000 0.000) 0.000 12.505 ( 0.000 0.000 0.000) 0.000 12.540 ( 0.000 0.000 0.000) 0.000 12.760 ( 0.000 0.000 0.000) 0.000 12.972 ( 0.000 0.000 0.000) 0.000 13.187 ( 0.000 0.000 0.000) 0.000 13.231 ( 0.000 0.000 0.000) 0.000 14.045 ( 0.000 0.000 0.000) 0.000 14.051 ( 0.000 0.000 0.000) 0.000 14.291 ( 0.000 0.000 0.000) 0.000 14.299 ( 0.000 0.000 0.000) 0.000 14.584 ( 0.000 0.000 0.000) 0.000 14.606 ( 0.000 0.000 0.000) 0.000 15.663 ( 0.000 0.000 0.000) 0.000 15.690 ( 0.000 0.000 0.000) 0.000 17.908 ( 0.000 0.000 0.000) 0.000 18.024 ( 0.000 0.000 0.000) 0.000 18.128 ( 0.000 0.000 0.000) 0.000 18.246 ( 0.000 0.000 0.000) 0.000 36.561 ( 0.000 0.000 0.000) 0.000 36.562 ( 0.000 0.000 0.000) 0.000 36.810 ( 0.000 0.000 0.000) 0.000 36.826 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/28) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( 0.000 10.458 0.000) 10.458 0.396 ( 0.000 -1.387 0.000) 1.387 0.400 ( 0.000 17.800 0.000) 17.800 0.547 ( 0.000 11.140 0.000) 11.140 0.723 ( 0.000 -5.719 0.000) 5.719 0.841 ( 0.000 -5.113 0.000) 5.113 0.850 ( 0.000 4.172 0.000) 4.172 0.911 ( 0.000 1.122 0.000) 1.122 0.941 ( 0.000 -1.643 0.000) 1.643 0.987 ( 0.000 -0.381 0.000) 0.381 0.990 ( 0.000 2.278 0.000) 2.278 1.020 ( 0.000 -9.279 0.000) 9.279 1.047 ( 0.000 0.083 0.000) 0.083 1.075 ( 0.000 -1.694 0.000) 1.694 1.116 ( 0.000 -0.165 0.000) 0.165 1.126 ( 0.000 -0.789 0.000) 0.789 1.179 ( 0.000 0.156 0.000) 0.156 1.183 ( 0.000 -0.141 0.000) 0.141 1.290 ( 0.000 0.423 0.000) 0.423 1.299 ( 0.000 -0.525 0.000) 0.525 1.375 ( 0.000 0.355 0.000) 0.355 1.376 ( 0.000 1.041 0.000) 1.041 1.411 ( 0.000 0.362 0.000) 0.362 1.437 ( 0.000 -1.283 0.000) 1.283 1.466 ( 0.000 1.952 0.000) 1.952 1.499 ( 0.000 -1.136 0.000) 1.136 1.538 ( 0.000 -0.128 0.000) 0.128 1.555 ( 0.000 -1.746 0.000) 1.746 1.556 ( 0.000 1.216 0.000) 1.216 1.584 ( 0.000 -1.562 0.000) 1.562 1.597 ( 0.000 2.043 0.000) 2.043 1.624 ( 0.000 0.624 0.000) 0.624 1.638 ( 0.000 -0.581 0.000) 0.581 1.659 ( 0.000 -1.970 0.000) 1.970 1.680 ( 0.000 -0.066 0.000) 0.066 1.681 ( 0.000 1.338 0.000) 1.338 1.711 ( 0.000 0.554 0.000) 0.554 1.725 ( 0.000 -0.025 0.000) 0.025 1.735 ( 0.000 -1.127 0.000) 1.127 1.740 ( 0.000 -0.250 0.000) 0.250 1.780 ( 0.000 -0.022 0.000) 0.022 1.787 ( 0.000 -0.282 0.000) 0.282 1.852 ( 0.000 -0.423 0.000) 0.423 1.857 ( 0.000 -1.538 0.000) 1.538 1.877 ( 0.000 1.989 0.000) 1.989 1.933 ( 0.000 -2.895 0.000) 2.895 1.968 ( 0.000 -0.125 0.000) 0.125 1.969 ( 0.000 -0.141 0.000) 0.141 1.990 ( 0.000 0.474 0.000) 0.474 2.003 ( 0.000 -0.699 0.000) 0.699 2.027 ( 0.000 1.573 0.000) 1.573 2.063 ( 0.000 -0.937 0.000) 0.937 2.098 ( 0.000 0.440 0.000) 0.440 2.111 ( 0.000 0.220 0.000) 0.220 2.196 ( 0.000 1.135 0.000) 1.135 2.206 ( 0.000 0.138 0.000) 0.138 2.208 ( 0.000 1.800 0.000) 1.800 2.250 ( 0.000 -1.892 0.000) 1.892 2.266 ( 0.000 0.791 0.000) 0.791 2.281 ( 0.000 -0.776 0.000) 0.776 2.365 ( 0.000 3.250 0.000) 3.250 2.424 ( 0.000 -1.996 0.000) 1.996 2.496 ( 0.000 -0.268 0.000) 0.268 2.499 ( 0.000 -0.629 0.000) 0.629 2.577 ( 0.000 0.982 0.000) 0.982 2.584 ( 0.000 -0.374 0.000) 0.374 2.631 ( 0.000 1.226 0.000) 1.226 2.657 ( 0.000 -0.499 0.000) 0.499 2.719 ( 0.000 1.829 0.000) 1.829 2.761 ( 0.000 1.804 0.000) 1.804 2.793 ( 0.000 -0.124 0.000) 0.124 2.804 ( 0.000 -3.797 0.000) 3.797 2.992 ( 0.000 1.119 0.000) 1.119 3.000 ( 0.000 0.208 0.000) 0.208 3.033 ( 0.000 1.339 0.000) 1.339 3.055 ( 0.000 -0.728 0.000) 0.728 3.086 ( 0.000 0.312 0.000) 0.312 3.116 ( 0.000 -2.290 0.000) 2.290 3.155 ( 0.000 0.380 0.000) 0.380 3.160 ( 0.000 0.129 0.000) 0.129 3.228 ( 0.000 0.385 0.000) 0.385 3.235 ( 0.000 0.132 0.000) 0.132 3.285 ( 0.000 2.551 0.000) 2.551 3.309 ( 0.000 0.111 0.000) 0.111 3.312 ( 0.000 -1.394 0.000) 1.394 3.355 ( 0.000 -0.045 0.000) 0.045 3.357 ( 0.000 -0.043 0.000) 0.043 3.370 ( 0.000 -3.842 0.000) 3.842 3.414 ( 0.000 0.105 0.000) 0.105 3.433 ( 0.000 -1.780 0.000) 1.780 3.478 ( 0.000 0.130 0.000) 0.130 3.490 ( 0.000 -1.058 0.000) 1.058 3.501 ( 0.000 2.539 0.000) 2.539 3.524 ( 0.000 0.694 0.000) 0.694 3.556 ( 0.000 -0.955 0.000) 0.955 3.557 ( 0.000 -0.793 0.000) 0.793 3.569 ( 0.000 0.960 0.000) 0.960 3.580 ( 0.000 -0.384 0.000) 0.384 3.639 ( 0.000 2.107 0.000) 2.107 3.667 ( 0.000 0.891 0.000) 0.891 3.705 ( 0.000 4.825 0.000) 4.825 3.737 ( 0.000 -0.289 0.000) 0.289 3.738 ( 0.000 -1.142 0.000) 1.142 3.784 ( 0.000 -2.859 0.000) 2.859 3.853 ( 0.000 -0.804 0.000) 0.804 3.853 ( 0.000 -0.443 0.000) 0.443 3.911 ( 0.000 1.472 0.000) 1.472 3.913 ( 0.000 1.375 0.000) 1.375 3.917 ( 0.000 0.506 0.000) 0.506 3.978 ( 0.000 -3.503 0.000) 3.503 4.030 ( 0.000 -0.148 0.000) 0.148 4.034 ( 0.000 0.091 0.000) 0.091 4.083 ( 0.000 -0.629 0.000) 0.629 4.089 ( 0.000 -1.044 0.000) 1.044 4.148 ( 0.000 3.516 0.000) 3.516 4.154 ( 0.000 0.388 0.000) 0.388 4.167 ( 0.000 -0.746 0.000) 0.746 4.183 ( 0.000 0.670 0.000) 0.670 4.197 ( 0.000 -0.284 0.000) 0.284 4.208 ( 0.000 -1.071 0.000) 1.071 4.238 ( 0.000 -0.498 0.000) 0.498 4.245 ( 0.000 -1.185 0.000) 1.185 4.300 ( 0.000 1.908 0.000) 1.908 4.304 ( 0.000 0.983 0.000) 0.983 4.340 ( 0.000 0.262 0.000) 0.262 4.369 ( 0.000 2.624 0.000) 2.624 4.371 ( 0.000 -2.027 0.000) 2.027 4.402 ( 0.000 -1.244 0.000) 1.244 4.402 ( 0.000 -0.349 0.000) 0.349 4.418 ( 0.000 0.057 0.000) 0.057 4.441 ( 0.000 -2.181 0.000) 2.181 4.448 ( 0.000 -1.049 0.000) 1.049 4.514 ( 0.000 1.677 0.000) 1.677 4.541 ( 0.000 -0.327 0.000) 0.327 4.563 ( 0.000 0.785 0.000) 0.785 4.576 ( 0.000 -0.085 0.000) 0.085 4.610 ( 0.000 1.954 0.000) 1.954 4.631 ( 0.000 1.668 0.000) 1.668 4.692 ( 0.000 0.177 0.000) 0.177 4.716 ( 0.000 -1.406 0.000) 1.406 4.745 ( 0.000 -2.329 0.000) 2.329 4.770 ( 0.000 -2.593 0.000) 2.593 4.897 ( 0.000 2.631 0.000) 2.631 4.928 ( 0.000 -0.159 0.000) 0.159 4.988 ( 0.000 1.814 0.000) 1.814 5.035 ( 0.000 -2.299 0.000) 2.299 5.131 ( 0.000 0.215 0.000) 0.215 5.151 ( 0.000 -1.595 0.000) 1.595 5.264 ( 0.000 -0.024 0.000) 0.024 5.267 ( 0.000 -0.664 0.000) 0.664 5.394 ( 0.000 2.080 0.000) 2.080 5.409 ( 0.000 -0.204 0.000) 0.204 5.417 ( 0.000 3.283 0.000) 3.283 5.492 ( 0.000 1.556 0.000) 1.556 5.493 ( 0.000 -3.069 0.000) 3.069 5.526 ( 0.000 -1.361 0.000) 1.361 5.572 ( 0.000 0.938 0.000) 0.938 5.575 ( 0.000 0.269 0.000) 0.269 5.586 ( 0.000 -0.555 0.000) 0.555 5.588 ( 0.000 -0.345 0.000) 0.345 5.676 ( 0.000 3.065 0.000) 3.065 5.740 ( 0.000 -2.540 0.000) 2.540 5.851 ( 0.000 0.714 0.000) 0.714 5.866 ( 0.000 -0.668 0.000) 0.668 5.916 ( 0.000 1.417 0.000) 1.417 5.951 ( 0.000 -1.664 0.000) 1.664 6.214 ( 0.000 1.854 0.000) 1.854 6.256 ( 0.000 -1.838 0.000) 1.838 12.134 ( 0.000 0.631 0.000) 0.631 12.151 ( 0.000 -0.857 0.000) 0.857 12.450 ( 0.000 1.823 0.000) 1.823 12.486 ( 0.000 -1.340 0.000) 1.340 12.790 ( 0.000 1.374 0.000) 1.374 12.825 ( 0.000 -1.759 0.000) 1.759 13.229 ( 0.000 1.454 0.000) 1.454 13.260 ( 0.000 -1.301 0.000) 1.301 14.027 ( 0.000 0.143 0.000) 0.143 14.030 ( 0.000 -0.182 0.000) 0.182 14.268 ( 0.000 0.519 0.000) 0.519 14.281 ( 0.000 -0.649 0.000) 0.649 14.597 ( 0.000 0.805 0.000) 0.805 14.613 ( 0.000 -0.676 0.000) 0.676 15.665 ( 0.000 0.720 0.000) 0.720 15.682 ( 0.000 -0.724 0.000) 0.724 17.914 ( 0.000 2.541 0.000) 2.541 17.976 ( 0.000 -3.019 0.000) 3.019 18.303 ( 0.000 2.148 0.000) 2.148 18.345 ( 0.000 -1.651 0.000) 1.651 36.548 ( 0.000 0.025 0.000) 0.025 36.549 ( 0.000 -0.026 0.000) 0.026 36.819 ( 0.000 0.469 0.000) 0.469 36.829 ( 0.000 -0.461 0.000) 0.461 ======================= Grid point 8 (6/28) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 4.071 6.745 8.686) 11.726 0.418 ( 4.847 4.858 -0.980) 6.932 0.539 ( 2.710 6.754 15.485) 17.110 0.631 ( 4.145 10.968 6.844) 13.576 0.753 ( 1.908 -6.621 1.456) 7.042 0.820 ( -2.422 4.848 -0.476) 5.440 0.836 ( -0.045 -3.067 0.353) 3.087 0.895 ( -2.325 -0.774 -4.164) 4.832 0.908 ( -0.079 0.707 -0.248) 0.753 0.956 ( -0.760 -0.685 1.644) 1.937 1.007 ( -0.727 -2.231 -2.219) 3.229 1.034 ( 0.274 -1.680 2.381) 2.927 1.051 ( 0.905 -1.302 -0.428) 1.642 1.083 ( 0.813 -2.664 -1.444) 3.138 1.111 ( -0.067 -0.326 -1.043) 1.095 1.132 ( 0.605 -1.629 0.360) 1.774 1.169 ( 0.149 0.291 -0.624) 0.704 1.179 ( 0.104 -0.364 -0.584) 0.695 1.310 ( 1.198 0.011 1.515) 1.932 1.320 ( 1.326 -0.670 1.751) 2.296 1.380 ( 0.265 0.563 0.591) 0.858 1.385 ( 0.572 0.505 0.461) 0.891 1.423 ( 0.347 1.008 1.398) 1.758 1.451 ( -0.019 -0.449 1.304) 1.379 1.482 ( 0.965 0.524 2.228) 2.484 1.498 ( -0.441 -0.575 0.405) 0.830 1.526 ( -0.745 0.256 -0.235) 0.822 1.543 ( -0.348 -0.944 -0.096) 1.010 1.572 ( 0.268 0.450 -0.694) 0.869 1.576 ( 0.359 -0.498 0.998) 1.172 1.608 ( 0.191 1.242 -0.005) 1.256 1.630 ( 0.125 -0.192 1.279) 1.300 1.642 ( 0.240 0.125 0.072) 0.279 1.656 ( 0.099 -2.142 -0.390) 2.179 1.666 ( -1.093 1.021 0.151) 1.503 1.675 ( -1.111 -0.776 -0.089) 1.358 1.701 ( -1.775 0.026 0.263) 1.794 1.719 ( -0.971 -0.711 -0.639) 1.362 1.728 ( -1.244 0.778 0.946) 1.746 1.738 ( -0.477 -0.179 1.380) 1.471 1.773 ( -0.398 0.624 0.624) 0.968 1.795 ( -0.431 -0.467 2.120) 2.214 1.829 ( -0.187 -0.414 -1.725) 1.784 1.842 ( -1.169 -1.081 -0.163) 1.600 1.884 ( -0.228 0.837 0.449) 0.977 1.926 ( -0.296 -2.540 -1.044) 2.762 1.965 ( 0.333 0.008 -1.155) 1.202 1.969 ( 0.772 -0.306 -1.251) 1.501 1.994 ( 0.407 0.885 -0.151) 0.985 2.016 ( 0.830 -0.973 0.309) 1.316 2.027 ( 0.341 0.828 -0.748) 1.167 2.051 ( -0.136 -1.129 -2.053) 2.347 2.095 ( -0.341 2.223 0.444) 2.292 2.124 ( 0.488 -0.421 -0.233) 0.685 2.170 ( -1.819 0.682 -2.753) 3.370 2.175 ( -0.573 0.311 -3.981) 4.034 2.216 ( 0.158 1.452 1.586) 2.156 2.250 ( -0.105 -1.016 0.267) 1.056 2.256 ( -0.351 0.202 -1.107) 1.178 2.267 ( -0.670 -0.768 -1.089) 1.491 2.361 ( -0.498 2.716 -0.138) 2.765 2.401 ( -1.155 -0.894 -2.193) 2.635 2.490 ( -0.365 -0.339 -0.589) 0.771 2.498 ( 0.160 -0.680 0.180) 0.721 2.571 ( 0.120 0.947 -0.609) 1.133 2.579 ( -0.430 -0.416 -0.100) 0.606 2.624 ( -0.243 1.334 -0.709) 1.530 2.653 ( -0.037 -0.662 -0.618) 0.907 2.700 ( 0.374 2.477 -2.953) 3.872 2.757 ( -0.146 0.641 -0.798) 1.034 2.794 ( 0.422 -0.823 0.065) 0.927 2.815 ( -0.524 -2.282 1.689) 2.887 2.976 ( -0.397 1.007 -1.745) 2.053 2.984 ( -0.736 0.220 -1.499) 1.684 3.045 ( 0.258 0.866 1.492) 1.744 3.060 ( 0.217 -0.546 0.571) 0.819 3.087 ( 0.342 0.743 0.084) 0.823 3.121 ( 0.249 -2.028 0.234) 2.056 3.149 ( -0.389 0.841 0.779) 1.211 3.159 ( 0.233 -0.273 -0.664) 0.755 3.224 ( -0.371 0.421 -0.154) 0.582 3.240 ( -0.095 -1.049 0.239) 1.080 3.283 ( 0.036 2.094 -0.504) 2.154 3.308 ( -0.378 -0.740 0.181) 0.850 3.315 ( 0.365 0.329 -0.285) 0.568 3.359 ( -0.404 -0.171 1.312) 1.383 3.368 ( 0.568 -1.126 0.216) 1.279 3.371 ( 0.496 -2.430 0.369) 2.507 3.399 ( -0.421 1.961 0.206) 2.017 3.448 ( 0.134 -2.345 0.475) 2.397 3.485 ( -0.591 1.339 -0.050) 1.464 3.490 ( 0.229 0.152 1.468) 1.494 3.503 ( -0.005 0.915 0.105) 0.921 3.519 ( -0.791 -0.699 0.404) 1.130 3.542 ( -0.384 1.019 -0.009) 1.089 3.556 ( -0.212 -0.332 -0.510) 0.645 3.567 ( -0.136 -0.525 0.034) 0.543 3.577 ( -0.209 -0.502 0.514) 0.748 3.639 ( 0.410 1.980 -0.554) 2.097 3.668 ( -0.204 0.174 0.342) 0.435 3.711 ( 0.184 4.312 0.421) 4.337 3.731 ( -0.148 0.514 -0.432) 0.687 3.737 ( -0.070 0.111 -0.216) 0.253 3.777 ( 0.360 -3.097 -0.671) 3.189 3.852 ( 0.288 -0.652 -0.685) 0.989 3.855 ( -0.098 -0.345 0.569) 0.673 3.895 ( -0.543 1.650 -1.391) 2.225 3.919 ( 0.556 -0.689 -0.463) 1.000 3.928 ( -0.117 0.655 1.466) 1.610 3.978 ( -0.429 -3.370 0.469) 3.429 4.045 ( 0.719 0.361 1.361) 1.581 4.050 ( 0.253 0.298 1.934) 1.973 4.088 ( -0.180 -0.717 0.322) 0.806 4.089 ( 0.623 -1.054 -0.052) 1.226 4.143 ( -0.399 2.079 0.204) 2.126 4.160 ( 0.316 1.248 -0.152) 1.296 4.172 ( 0.234 -0.750 0.085) 0.790 4.178 ( -0.401 0.590 -0.057) 0.715 4.191 ( -0.113 -0.162 -0.076) 0.212 4.219 ( 0.511 -1.360 0.292) 1.481 4.236 ( -0.385 -0.277 0.593) 0.760 4.244 ( -0.059 -1.162 -0.007) 1.164 4.285 ( -0.858 0.885 -0.369) 1.287 4.301 ( -0.336 0.033 -0.703) 0.780 4.335 ( -0.124 1.316 -0.232) 1.342 4.367 ( 0.135 -0.219 -1.470) 1.492 4.370 ( 0.170 2.063 -0.358) 2.100 4.383 ( -0.091 0.259 -0.597) 0.657 4.406 ( -0.156 0.323 -0.914) 0.982 4.414 ( -0.020 -0.698 0.044) 0.700 4.429 ( -0.220 -0.490 -0.731) 0.907 4.457 ( -0.488 -2.483 1.649) 3.020 4.510 ( -0.152 0.969 0.239) 1.010 4.526 ( -1.098 -0.154 0.443) 1.194 4.572 ( 0.887 0.893 -0.508) 1.357 4.587 ( 0.787 -0.019 -0.495) 0.930 4.618 ( 0.871 1.183 -0.460) 1.539 4.626 ( -0.363 1.494 0.044) 1.538 4.679 ( -0.627 -0.259 1.115) 1.305 4.711 ( -1.963 -2.445 0.521) 3.178 4.758 ( 1.563 0.133 2.045) 2.577 4.791 ( 0.939 -2.060 0.627) 2.349 4.866 ( -0.063 2.939 -2.537) 3.883 4.903 ( -1.015 -0.208 -2.538) 2.741 5.022 ( 1.231 -0.006 1.839) 2.213 5.038 ( -0.237 -1.034 0.238) 1.087 5.122 ( -0.990 0.257 0.106) 1.028 5.125 ( -2.093 0.691 0.415) 2.243 5.243 ( -1.244 -0.057 -1.336) 1.826 5.252 ( -0.356 -1.016 -1.871) 2.159 5.389 ( -2.319 5.799 2.123) 6.596 5.404 ( 0.866 0.381 -1.941) 2.159 5.408 ( 0.952 0.203 -1.751) 2.003 5.484 ( -0.027 -0.801 1.556) 1.751 5.499 ( -1.333 -1.610 2.287) 3.098 5.512 ( -1.543 -0.905 0.514) 1.861 5.565 ( -0.022 0.157 -0.616) 0.636 5.574 ( -0.506 -0.519 -0.565) 0.919 5.592 ( 1.200 0.490 -0.410) 1.359 5.605 ( 1.390 -0.361 -0.388) 1.488 5.687 ( -0.772 1.620 2.639) 3.191 5.735 ( -1.021 -2.133 0.501) 2.417 5.852 ( 0.348 1.375 -0.450) 1.488 5.876 ( 0.260 -0.828 -2.369) 2.523 5.914 ( 0.099 0.633 -0.803) 1.028 5.947 ( 0.496 -2.187 -0.634) 2.330 6.250 ( 1.979 0.953 2.815) 3.571 6.274 ( 0.410 -1.039 2.109) 2.386 12.118 ( -0.125 -0.007 -2.070) 2.074 12.122 ( -0.796 -0.308 -3.060) 3.177 12.467 ( 0.033 1.808 3.168) 3.648 12.512 ( -1.782 -2.619 5.672) 6.496 12.769 ( -1.038 5.965 2.888) 6.708 12.892 ( 1.220 -6.577 2.519) 7.148 13.223 ( -0.724 1.409 0.155) 1.592 13.254 ( -0.989 -1.238 0.255) 1.605 14.032 ( 0.345 0.144 0.335) 0.502 14.035 ( 0.339 -0.167 0.331) 0.502 14.274 ( 0.336 0.382 0.592) 0.781 14.284 ( 0.215 -0.421 0.329) 0.576 14.595 ( -0.013 0.723 -0.297) 0.782 14.610 ( -0.126 -0.639 -0.366) 0.747 15.666 ( 0.167 0.732 -0.102) 0.758 15.682 ( 0.130 -0.723 -0.144) 0.749 17.921 ( 0.634 2.598 0.095) 2.676 17.983 ( 0.360 -2.911 0.440) 2.966 18.225 ( -4.365 5.725 -2.842) 7.739 18.284 ( -0.125 -0.904 -5.611) 5.684 36.552 ( 0.208 0.030 0.229) 0.311 36.552 ( 0.212 -0.022 0.219) 0.306 36.818 ( -0.010 0.409 -0.168) 0.443 36.827 ( -0.036 -0.407 -0.260) 0.484 ======================= Grid point 9 (7/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 4.158 5.116 6.019) 8.927 0.509 ( 4.874 4.366 2.264) 6.924 0.707 ( 2.265 0.142 3.566) 4.227 0.721 ( 1.279 2.747 0.457) 3.065 0.783 ( -2.223 -0.044 -3.692) 4.310 0.792 ( 1.469 -0.954 0.322) 1.781 0.830 ( -0.016 7.644 5.014) 9.142 0.880 ( 0.039 1.021 2.444) 2.649 0.901 ( -0.526 1.483 0.395) 1.622 0.963 ( -0.670 0.246 -1.429) 1.598 1.002 ( -0.326 -1.925 1.694) 2.585 1.020 ( -0.695 0.892 -0.589) 1.275 1.051 ( -0.051 -3.052 2.844) 4.172 1.079 ( 1.175 -6.114 -1.218) 6.344 1.120 ( 1.165 0.681 1.385) 1.933 1.151 ( 0.803 -2.405 0.717) 2.634 1.176 ( 0.499 -0.269 -0.623) 0.842 1.179 ( 0.006 -0.906 0.360) 0.975 1.359 ( 1.423 0.059 3.113) 3.423 1.371 ( 1.535 -1.025 2.396) 3.025 1.392 ( 0.549 0.645 0.279) 0.892 1.397 ( 0.486 0.121 0.255) 0.562 1.442 ( 0.078 1.631 1.335) 2.109 1.457 ( -0.344 0.342 0.344) 0.594 1.484 ( -1.244 0.718 0.142) 1.444 1.516 ( 0.485 -1.554 0.343) 1.663 1.534 ( 0.482 0.903 1.520) 1.833 1.546 ( -0.680 0.727 0.986) 1.401 1.574 ( 0.640 -0.483 0.766) 1.109 1.583 ( -0.470 -1.146 0.716) 1.431 1.627 ( 0.665 0.484 1.590) 1.790 1.635 ( -0.003 0.377 0.280) 0.470 1.642 ( -0.514 0.146 0.163) 0.559 1.652 ( -0.456 -0.292 0.589) 0.800 1.655 ( -0.262 -1.857 0.271) 1.895 1.665 ( -0.203 -0.530 1.049) 1.193 1.677 ( -0.473 0.484 0.289) 0.736 1.693 ( -1.091 -0.373 -0.895) 1.460 1.712 ( -1.033 0.155 0.550) 1.180 1.737 ( -1.199 -1.256 1.683) 2.418 1.786 ( 0.662 1.331 -0.118) 1.491 1.808 ( -0.386 0.351 0.849) 0.996 1.818 ( 0.197 -1.107 -0.894) 1.437 1.825 ( -0.769 -0.873 -0.896) 1.468 1.868 ( -1.278 -0.113 -1.404) 1.902 1.900 ( -0.839 -2.550 -1.952) 3.319 1.955 ( 0.159 0.020 -1.606) 1.614 1.963 ( 0.270 -0.487 -2.044) 2.118 1.996 ( 0.654 1.409 -1.291) 2.020 2.014 ( -0.354 -0.018 -0.988) 1.050 2.020 ( -0.523 -0.506 0.202) 0.755 2.036 ( 0.297 -0.977 -0.152) 1.032 2.077 ( -0.823 1.824 -2.839) 3.473 2.093 ( -1.250 0.139 -4.046) 4.238 2.119 ( 0.194 1.347 -1.912) 2.347 2.132 ( -0.505 -0.849 -1.514) 1.808 2.230 ( -0.412 0.756 -1.305) 1.563 2.238 ( -0.199 0.749 0.689) 1.037 2.245 ( -0.212 -0.093 0.418) 0.478 2.270 ( 0.185 -1.131 2.095) 2.388 2.343 ( -0.802 1.683 -0.924) 2.081 2.356 ( -0.704 0.297 -2.743) 2.848 2.487 ( -0.055 0.182 0.711) 0.736 2.506 ( 0.174 -0.582 0.620) 0.868 2.572 ( 0.353 0.293 -0.309) 0.553 2.575 ( -0.256 -1.077 0.778) 1.352 2.615 ( -0.078 1.317 -0.421) 1.385 2.641 ( -0.250 -0.935 -1.130) 1.487 2.682 ( 0.577 3.596 -1.993) 4.152 2.747 ( -0.154 0.633 -0.545) 0.849 2.799 ( 0.581 -1.634 -0.804) 1.912 2.814 ( -0.966 -2.026 0.756) 2.369 2.954 ( -0.235 0.828 -1.236) 1.506 2.957 ( -0.691 0.452 -0.806) 1.154 3.060 ( 0.126 0.204 0.454) 0.513 3.070 ( 0.188 -0.486 0.541) 0.751 3.105 ( 0.893 1.073 1.102) 1.778 3.129 ( 0.165 -0.689 0.808) 1.075 3.146 ( -0.241 0.968 -0.476) 1.105 3.163 ( 0.180 -1.239 0.347) 1.299 3.219 ( -0.253 -0.257 0.372) 0.518 3.234 ( -0.324 -1.712 -0.387) 1.785 3.278 ( 0.096 1.446 -0.727) 1.621 3.295 ( -0.241 -0.415 -1.117) 1.216 3.318 ( 0.080 1.151 0.088) 1.157 3.366 ( -0.575 -2.082 1.539) 2.652 3.380 ( 0.526 -0.343 0.805) 1.021 3.389 ( 0.721 -0.834 0.303) 1.143 3.407 ( 0.881 2.430 0.317) 2.604 3.448 ( -0.173 -0.760 -0.211) 0.808 3.467 ( -1.123 1.285 -0.300) 1.733 3.491 ( -0.485 1.045 -0.947) 1.491 3.508 ( 0.231 -0.342 0.746) 0.852 3.518 ( -0.650 -1.015 1.107) 1.636 3.539 ( -0.047 -0.525 0.014) 0.527 3.547 ( -0.435 -1.253 -0.037) 1.327 3.574 ( 0.460 0.330 0.705) 0.904 3.589 ( 0.351 -0.889 1.397) 1.692 3.640 ( 0.253 1.362 -0.581) 1.502 3.665 ( -0.339 -0.865 0.125) 0.938 3.707 ( 0.233 1.686 -1.893) 2.546 3.729 ( 0.014 3.632 0.860) 3.732 3.741 ( 0.240 1.792 0.078) 1.809 3.781 ( 0.473 -3.116 -0.083) 3.152 3.851 ( 0.262 -0.143 -0.395) 0.494 3.862 ( -0.216 0.501 0.923) 1.072 3.877 ( -0.171 0.495 -0.601) 0.797 3.919 ( 0.208 -1.972 -0.439) 2.031 3.942 ( 0.089 0.097 1.225) 1.232 3.972 ( -0.380 -2.679 -0.210) 2.714 4.062 ( -0.076 1.085 0.422) 1.167 4.068 ( 0.060 0.269 0.609) 0.669 4.097 ( 0.444 0.032 1.295) 1.370 4.105 ( 0.556 -0.966 1.018) 1.509 4.143 ( -0.169 1.135 0.527) 1.263 4.157 ( -0.049 0.921 -0.486) 1.042 4.168 ( -0.316 -0.389 -0.525) 0.726 4.173 ( -0.216 0.280 -0.173) 0.394 4.189 ( -0.174 -0.848 -0.277) 0.909 4.211 ( -0.927 -1.405 -0.253) 1.702 4.240 ( -0.205 0.218 0.287) 0.415 4.259 ( 1.150 -1.058 1.019) 1.865 4.276 ( 0.204 0.078 -0.299) 0.370 4.285 ( -0.352 -0.640 -0.694) 1.008 4.329 ( -0.378 1.990 -0.501) 2.086 4.355 ( -0.227 0.312 -0.412) 0.564 4.370 ( 0.283 1.487 -0.246) 1.533 4.377 ( 0.123 0.286 -0.421) 0.523 4.400 ( -0.063 0.688 -0.075) 0.695 4.411 ( 0.222 0.124 -0.809) 0.848 4.427 ( 0.607 0.031 -0.079) 0.613 4.466 ( -0.094 -2.923 1.114) 3.130 4.519 ( 0.495 0.380 0.687) 0.928 4.527 ( 0.170 0.245 1.469) 1.499 4.570 ( -0.366 0.856 -0.916) 1.306 4.588 ( -0.123 -0.433 -0.326) 0.556 4.605 ( -0.472 1.854 -1.053) 2.183 4.640 ( 1.190 -1.255 -0.251) 1.748 4.693 ( 0.072 -0.238 1.977) 1.992 4.698 ( -0.505 -0.769 0.962) 1.331 4.792 ( -0.625 0.474 -0.777) 1.104 4.801 ( 0.659 -0.884 1.481) 1.846 4.849 ( -0.199 1.294 -1.630) 2.091 4.875 ( 0.819 -0.720 -0.920) 1.427 5.029 ( -0.576 0.571 0.136) 0.822 5.047 ( 0.555 -1.255 -0.142) 1.379 5.104 ( -1.337 0.860 0.919) 1.836 5.108 ( -0.968 0.286 0.793) 1.284 5.210 ( -0.885 0.129 -1.023) 1.359 5.222 ( -0.450 -0.675 -2.190) 2.335 5.378 ( -0.862 4.205 0.984) 4.404 5.396 ( 0.377 0.502 -1.351) 1.490 5.406 ( 0.642 -0.264 -1.512) 1.663 5.467 ( -2.130 -3.322 0.678) 4.004 5.502 ( -0.905 1.009 0.972) 1.668 5.517 ( -0.314 -0.485 1.746) 1.840 5.570 ( 0.946 0.159 -0.391) 1.035 5.573 ( 1.006 0.275 0.074) 1.045 5.599 ( 0.526 1.503 -1.004) 1.883 5.621 ( 0.865 0.221 0.007) 0.893 5.698 ( -0.532 -0.902 1.515) 1.842 5.720 ( -1.357 -2.052 0.808) 2.589 5.837 ( -0.552 0.565 -2.074) 2.219 5.844 ( -0.348 -0.187 -2.501) 2.532 5.902 ( -0.261 2.304 -0.294) 2.337 5.956 ( 0.132 -2.407 0.588) 2.482 6.300 ( 0.505 0.505 1.574) 1.728 6.313 ( 1.601 -0.596 1.985) 2.619 12.081 ( -0.554 0.482 -2.137) 2.260 12.096 ( -0.093 -0.912 -1.579) 1.826 12.503 ( 0.543 1.294 2.279) 2.676 12.532 ( -1.035 -1.370 2.847) 3.325 12.794 ( -0.143 5.265 2.673) 5.907 12.911 ( -1.076 -5.573 1.998) 6.018 13.209 ( -0.689 1.215 -0.309) 1.430 13.235 ( -1.027 -0.965 -0.215) 1.425 14.042 ( 0.314 0.149 0.304) 0.462 14.045 ( 0.309 -0.159 0.308) 0.465 14.287 ( 0.343 0.241 0.556) 0.696 14.293 ( 0.275 -0.238 0.377) 0.524 14.591 ( 0.029 0.559 -0.332) 0.651 14.604 ( -0.103 -0.534 -0.381) 0.664 15.668 ( 0.188 0.639 -0.089) 0.672 15.683 ( 0.118 -0.645 -0.154) 0.673 17.933 ( 0.549 2.626 0.036) 2.683 17.992 ( 0.275 -2.645 0.243) 2.670 18.170 ( -0.231 4.005 -1.425) 4.257 18.236 ( -0.358 -2.167 -2.454) 3.293 36.558 ( 0.204 0.032 0.242) 0.318 36.559 ( 0.201 -0.010 0.236) 0.311 36.815 ( -0.001 0.363 -0.211) 0.420 36.824 ( -0.020 -0.367 -0.260) 0.450 ======================= Grid point 10 (8/28) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 5.244 -0.000) 5.244 0.591 ( 0.000 4.771 0.000) 4.771 0.703 ( 0.000 -2.651 0.000) 2.651 0.711 ( -0.000 -0.116 0.000) 0.116 0.792 ( -0.000 -0.017 0.000) 0.017 0.800 ( 0.000 0.407 -0.000) 0.407 0.840 ( 0.000 9.489 -0.000) 9.489 0.890 ( -0.000 0.004 0.000) 0.004 0.894 ( -0.000 -0.613 0.000) 0.613 0.956 ( 0.000 1.695 -0.000) 1.695 0.976 ( 0.000 2.341 0.000) 2.341 1.018 ( 0.000 0.901 0.000) 0.901 1.091 ( 0.000 -6.788 0.000) 6.788 1.104 ( 0.000 -5.601 0.000) 5.601 1.151 ( 0.000 -0.054 0.000) 0.054 1.161 ( 0.000 -1.070 -0.000) 1.070 1.175 ( -0.000 0.085 0.000) 0.085 1.178 ( 0.000 -0.686 -0.000) 0.686 1.383 ( 0.000 0.139 0.000) 0.139 1.390 ( 0.000 -0.702 0.000) 0.702 1.416 ( 0.000 0.185 -0.000) 0.185 1.419 ( 0.000 -0.129 0.000) 0.129 1.439 ( -0.000 1.057 -0.000) 1.057 1.451 ( 0.000 0.190 0.000) 0.190 1.474 ( 0.000 1.746 0.000) 1.746 1.519 ( 0.000 -1.919 0.000) 1.919 1.535 ( 0.000 1.908 0.000) 1.908 1.550 ( 0.000 2.048 0.000) 2.048 1.571 ( 0.000 -1.775 -0.000) 1.775 1.602 ( 0.000 -1.756 0.000) 1.756 1.636 ( 0.000 -0.349 0.000) 0.349 1.639 ( -0.000 -0.146 -0.000) 0.146 1.640 ( 0.000 1.394 0.000) 1.394 1.653 ( 0.000 0.384 0.000) 0.384 1.673 ( 0.000 -0.327 0.000) 0.327 1.676 ( -0.000 -0.526 -0.000) 0.526 1.681 ( 0.000 -0.586 0.000) 0.586 1.686 ( 0.000 -1.163 0.000) 1.163 1.711 ( 0.000 0.144 0.000) 0.144 1.735 ( 0.000 -2.190 -0.000) 2.190 1.763 ( 0.000 1.234 0.000) 1.234 1.788 ( 0.000 -1.333 0.000) 1.333 1.811 ( 0.000 0.353 0.000) 0.353 1.819 ( 0.000 2.139 -0.000) 2.139 1.837 ( -0.000 -1.793 -0.000) 1.793 1.882 ( 0.000 -3.325 0.000) 3.325 1.946 ( 0.000 -0.448 0.000) 0.448 1.947 ( 0.000 -0.538 -0.000) 0.538 2.003 ( 0.000 1.761 0.000) 1.761 2.023 ( 0.000 -0.032 0.000) 0.032 2.029 ( 0.000 1.013 0.000) 1.013 2.031 ( 0.000 -0.235 -0.000) 0.235 2.037 ( 0.000 -0.480 -0.000) 0.480 2.045 ( 0.000 -0.166 0.000) 0.166 2.117 ( 0.000 1.541 -0.000) 1.541 2.120 ( -0.000 -0.361 0.000) 0.361 2.219 ( 0.000 0.707 0.000) 0.707 2.230 ( 0.000 -1.148 0.000) 1.148 2.257 ( 0.000 1.774 0.000) 1.774 2.288 ( 0.000 -1.018 -0.000) 1.018 2.329 ( 0.000 1.182 -0.000) 1.182 2.331 ( -0.000 0.690 0.000) 0.690 2.493 ( 0.000 0.339 0.000) 0.339 2.511 ( 0.000 -0.007 0.000) 0.007 2.573 ( 0.000 0.108 0.000) 0.108 2.581 ( 0.000 -2.029 0.000) 2.029 2.613 ( 0.000 0.734 0.000) 0.734 2.629 ( 0.000 -0.436 -0.000) 0.436 2.677 ( 0.000 4.269 0.000) 4.269 2.742 ( 0.000 1.209 0.000) 1.209 2.801 ( 0.000 -3.010 -0.000) 3.010 2.806 ( -0.000 -1.462 0.000) 1.462 2.946 ( 0.000 0.776 -0.000) 0.776 2.947 ( -0.000 0.580 0.000) 0.580 3.062 ( 0.000 0.258 0.000) 0.258 3.075 ( 0.000 -0.675 0.000) 0.675 3.126 ( 0.000 0.752 0.000) 0.752 3.133 ( 0.000 0.902 0.000) 0.902 3.139 ( 0.000 0.808 0.000) 0.808 3.166 ( 0.000 -2.070 0.000) 2.070 3.223 ( -0.000 -0.826 -0.000) 0.826 3.225 ( 0.000 -1.545 0.000) 1.545 3.274 ( 0.000 0.951 0.000) 0.951 3.286 ( 0.000 -0.127 0.000) 0.127 3.320 ( 0.000 1.438 0.000) 1.438 3.369 ( 0.000 -2.481 0.000) 2.481 3.393 ( 0.000 -0.075 -0.000) 0.075 3.396 ( 0.000 -0.218 0.000) 0.218 3.430 ( 0.000 2.142 0.000) 2.142 3.431 ( -0.000 1.682 -0.000) 1.682 3.455 ( 0.000 -0.377 0.000) 0.377 3.480 ( 0.000 0.431 0.000) 0.431 3.515 ( -0.000 -1.656 0.000) 1.656 3.516 ( 0.000 0.778 0.000) 0.778 3.540 ( 0.000 -0.968 -0.000) 0.968 3.542 ( -0.000 -1.741 0.000) 1.741 3.585 ( 0.000 0.664 0.000) 0.664 3.603 ( 0.000 -1.146 0.000) 1.146 3.637 ( 0.000 0.523 0.000) 0.523 3.663 ( 0.000 -2.076 -0.000) 2.076 3.697 ( 0.000 3.008 0.000) 3.008 3.736 ( 0.000 4.037 -0.000) 4.037 3.743 ( 0.000 2.192 0.000) 2.192 3.786 ( 0.000 -2.835 0.000) 2.835 3.851 ( 0.000 -0.055 0.000) 0.055 3.863 ( 0.000 2.116 0.000) 2.116 3.876 ( 0.000 -1.432 0.000) 1.432 3.919 ( 0.000 -2.215 0.000) 2.215 3.953 ( 0.000 -0.812 0.000) 0.812 3.964 ( 0.000 -1.944 0.000) 1.944 4.061 ( 0.000 1.385 0.000) 1.385 4.070 ( 0.000 -0.207 0.000) 0.207 4.113 ( 0.000 0.969 0.000) 0.969 4.118 ( 0.000 -0.318 -0.000) 0.318 4.140 ( 0.000 0.658 -0.000) 0.658 4.159 ( 0.000 0.406 0.000) 0.406 4.159 ( 0.000 -0.752 -0.000) 0.752 4.166 ( 0.000 0.714 -0.000) 0.714 4.186 ( 0.000 -1.735 -0.000) 1.735 4.197 ( 0.000 -1.720 0.000) 1.720 4.241 ( 0.000 1.122 0.000) 1.122 4.276 ( 0.000 -0.304 0.000) 0.304 4.277 ( 0.000 -1.357 0.000) 1.357 4.283 ( 0.000 -0.315 0.000) 0.315 4.320 ( 0.000 2.128 -0.000) 2.128 4.351 ( 0.000 -0.262 0.000) 0.262 4.372 ( 0.000 1.704 0.000) 1.704 4.376 ( 0.000 0.193 -0.000) 0.193 4.402 ( 0.000 1.256 0.000) 1.256 4.407 ( 0.000 0.414 -0.000) 0.414 4.436 ( 0.000 -0.039 0.000) 0.039 4.472 ( 0.000 -3.277 0.000) 3.277 4.537 ( 0.000 1.299 0.000) 1.299 4.543 ( 0.000 0.325 0.000) 0.325 4.553 ( 0.000 0.420 0.000) 0.420 4.575 ( 0.000 -0.908 -0.000) 0.908 4.599 ( 0.000 1.671 0.000) 1.671 4.649 ( 0.000 -2.539 0.000) 2.539 4.699 ( 0.000 0.511 0.000) 0.511 4.714 ( 0.000 -0.867 0.000) 0.867 4.770 ( 0.000 1.889 0.000) 1.889 4.814 ( 0.000 -2.054 0.000) 2.054 4.836 ( 0.000 2.283 0.000) 2.283 4.885 ( 0.000 -1.864 0.000) 1.864 5.025 ( 0.000 1.048 0.000) 1.048 5.050 ( 0.000 -1.231 0.000) 1.231 5.097 ( 0.000 0.874 0.000) 0.874 5.105 ( 0.000 0.229 0.000) 0.229 5.199 ( 0.000 -0.100 0.000) 0.100 5.202 ( 0.000 -0.361 -0.000) 0.361 5.377 ( 0.000 3.531 0.000) 3.531 5.392 ( 0.000 0.495 0.000) 0.495 5.402 ( 0.000 -0.497 0.000) 0.497 5.450 ( 0.000 -2.858 0.000) 2.858 5.498 ( 0.000 1.353 0.000) 1.353 5.522 ( 0.000 -1.073 0.000) 1.073 5.580 ( 0.000 0.579 0.000) 0.579 5.587 ( 0.000 -0.058 0.000) 0.058 5.595 ( 0.000 3.000 0.000) 3.000 5.630 ( 0.000 0.539 0.000) 0.539 5.705 ( 0.000 -2.039 0.000) 2.039 5.708 ( -0.000 -2.546 0.000) 2.546 5.816 ( 0.000 0.550 0.000) 0.550 5.826 ( 0.000 -0.410 -0.000) 0.410 5.899 ( 0.000 2.975 0.000) 2.975 5.960 ( 0.000 -2.446 0.000) 2.446 6.313 ( 0.000 1.064 0.000) 1.064 6.338 ( 0.000 -1.133 0.000) 1.133 12.065 ( 0.000 0.769 0.000) 0.769 12.087 ( 0.000 -1.209 0.000) 1.209 12.521 ( 0.000 1.107 0.000) 1.107 12.537 ( 0.000 -0.397 0.000) 0.397 12.807 ( 0.000 4.323 0.000) 4.323 12.911 ( 0.000 -5.028 0.000) 5.028 13.200 ( 0.000 1.151 0.000) 1.151 13.224 ( 0.000 -0.842 0.000) 0.842 14.046 ( 0.000 0.140 0.000) 0.140 14.050 ( 0.000 -0.161 0.000) 0.161 14.293 ( 0.000 0.185 0.000) 0.185 14.298 ( 0.000 -0.173 0.000) 0.173 14.590 ( 0.000 0.492 0.000) 0.492 14.601 ( 0.000 -0.475 0.000) 0.475 15.669 ( 0.000 0.589 0.000) 0.589 15.683 ( 0.000 -0.601 0.000) 0.601 17.938 ( 0.000 2.603 0.000) 2.603 17.996 ( 0.000 -2.553 0.000) 2.553 18.164 ( 0.000 2.929 0.000) 2.929 18.222 ( 0.000 -2.255 0.000) 2.255 36.561 ( 0.000 0.033 0.000) 0.033 36.562 ( 0.000 -0.009 0.000) 0.009 36.814 ( 0.000 0.345 0.000) 0.345 36.822 ( 0.000 -0.349 0.000) 0.349 ======================= Grid point 21 (9/28) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -0.795 0.000 13.149) 13.173 0.386 ( -6.148 0.000 15.416) 16.596 0.616 ( 0.689 0.000 21.506) 21.517 0.698 ( 0.368 0.000 4.408) 4.423 0.742 ( -1.315 0.000 3.002) 3.277 0.789 ( 0.463 0.000 -3.749) 3.778 0.814 ( -0.809 0.000 -4.906) 4.972 0.816 ( 2.996 0.000 -2.962) 4.213 0.933 ( -3.681 0.000 -2.788) 4.618 0.997 ( 0.497 0.000 0.762) 0.910 1.019 ( 1.129 0.000 1.880) 2.193 1.043 ( 1.382 0.000 0.336) 1.422 1.052 ( -0.553 0.000 2.287) 2.353 1.088 ( -0.348 0.000 -1.241) 1.289 1.099 ( 2.041 0.000 -6.065) 6.399 1.151 ( 1.358 0.000 0.355) 1.404 1.162 ( 2.001 0.000 -0.122) 2.005 1.168 ( 0.073 0.000 -1.605) 1.606 1.325 ( 0.573 0.000 2.281) 2.352 1.342 ( 0.114 0.000 2.110) 2.113 1.373 ( 0.700 0.000 1.622) 1.766 1.395 ( -0.392 0.000 1.701) 1.746 1.419 ( 0.667 0.000 0.417) 0.786 1.443 ( -0.016 0.000 -0.256) 0.256 1.494 ( 0.462 0.000 0.376) 0.596 1.501 ( 2.107 0.000 3.649) 4.213 1.558 ( -0.552 0.000 1.466) 1.567 1.573 ( -2.287 0.000 -0.445) 2.330 1.574 ( -0.082 0.000 1.207) 1.210 1.592 ( -0.135 0.000 0.091) 0.163 1.611 ( -0.176 0.000 1.378) 1.390 1.615 ( 0.029 0.000 0.675) 0.676 1.653 ( 0.861 0.000 -1.722) 1.925 1.656 ( 0.908 0.000 2.199) 2.379 1.686 ( 1.258 0.000 1.704) 2.118 1.691 ( -0.442 0.000 0.022) 0.442 1.703 ( -0.171 0.000 -0.715) 0.735 1.734 ( -0.263 0.000 0.063) 0.270 1.745 ( 0.783 0.000 -0.680) 1.036 1.760 ( -1.091 0.000 1.180) 1.607 1.780 ( -0.607 0.000 -0.429) 0.744 1.808 ( 0.613 0.000 0.567) 0.835 1.817 ( 0.757 0.000 -0.062) 0.759 1.859 ( -0.936 0.000 -0.471) 1.048 1.903 ( -0.235 0.000 -0.645) 0.686 1.939 ( -0.331 0.000 -2.585) 2.606 1.943 ( 0.656 0.000 -1.961) 2.068 1.955 ( -0.546 0.000 -0.907) 1.059 1.985 ( -1.221 0.000 -0.931) 1.536 1.986 ( 0.722 0.000 -0.976) 1.214 2.016 ( 0.130 0.000 -1.937) 1.941 2.054 ( -0.564 0.000 1.174) 1.302 2.079 ( -0.316 0.000 -0.925) 0.978 2.102 ( -0.075 0.000 -0.772) 0.776 2.162 ( -2.816 0.000 -2.385) 3.691 2.183 ( -0.423 0.000 -2.036) 2.080 2.210 ( 0.150 0.000 1.635) 1.642 2.225 ( -0.515 0.000 -1.074) 1.192 2.271 ( 0.681 0.000 1.352) 1.514 2.289 ( -0.524 0.000 -0.795) 0.952 2.340 ( -0.619 0.000 0.913) 1.103 2.369 ( 0.189 0.000 -5.338) 5.342 2.481 ( 1.436 0.000 -0.864) 1.676 2.504 ( 0.256 0.000 -1.069) 1.099 2.524 ( -0.833 0.000 1.311) 1.553 2.598 ( -0.735 0.000 -1.777) 1.923 2.620 ( -0.250 0.000 -1.133) 1.161 2.630 ( -1.027 0.000 0.401) 1.103 2.709 ( -0.997 0.000 -0.039) 0.998 2.722 ( -0.401 0.000 0.456) 0.608 2.810 ( -0.112 0.000 0.623) 0.633 2.830 ( 0.727 0.000 -1.699) 1.848 2.953 ( -0.498 0.000 -0.765) 0.913 2.984 ( -0.930 0.000 -0.767) 1.206 3.053 ( 0.738 0.000 -0.353) 0.818 3.053 ( -0.010 0.000 0.762) 0.762 3.091 ( 0.075 0.000 1.460) 1.462 3.135 ( -0.171 0.000 -0.372) 0.409 3.138 ( 1.276 0.000 0.211) 1.294 3.151 ( -0.165 0.000 -0.012) 0.165 3.232 ( -0.605 0.000 0.090) 0.612 3.258 ( 0.120 0.000 0.779) 0.789 3.271 ( -0.395 0.000 -1.940) 1.980 3.308 ( 1.219 0.000 -0.412) 1.286 3.310 ( 0.797 0.000 -2.316) 2.449 3.343 ( -0.738 0.000 1.260) 1.460 3.378 ( 0.153 0.000 1.570) 1.577 3.401 ( -0.087 0.000 0.103) 0.135 3.414 ( 1.723 0.000 -1.639) 2.378 3.445 ( -0.409 0.000 -1.397) 1.456 3.468 ( -0.211 0.000 -0.133) 0.249 3.477 ( 1.657 0.000 1.001) 1.936 3.497 ( -0.718 0.000 0.493) 0.871 3.536 ( 0.147 0.000 1.583) 1.590 3.549 ( 0.420 0.000 -0.528) 0.674 3.575 ( 0.339 0.000 -1.467) 1.505 3.596 ( -0.365 0.000 3.489) 3.508 3.598 ( -1.262 0.000 -0.460) 1.343 3.601 ( 0.152 0.000 0.450) 0.475 3.642 ( 0.670 0.000 -0.409) 0.785 3.695 ( -1.119 0.000 2.507) 2.746 3.717 ( -1.411 0.000 -1.259) 1.891 3.744 ( -0.232 0.000 0.506) 0.557 3.781 ( 0.178 0.000 -2.552) 2.558 3.834 ( 0.868 0.000 -0.943) 1.282 3.856 ( 0.938 0.000 -1.143) 1.478 3.889 ( -0.569 0.000 1.627) 1.724 3.899 ( -0.147 0.000 0.320) 0.352 3.932 ( 0.808 0.000 -0.284) 0.856 4.017 ( -0.107 0.000 -1.171) 1.176 4.052 ( 0.353 0.000 1.293) 1.340 4.055 ( 0.086 0.000 0.099) 0.131 4.080 ( 0.470 0.000 0.312) 0.564 4.108 ( 1.062 0.000 0.314) 1.108 4.139 ( -0.374 0.000 2.146) 2.178 4.159 ( -0.503 0.000 0.669) 0.837 4.165 ( 0.141 0.000 -0.783) 0.796 4.167 ( 0.093 0.000 -0.480) 0.489 4.196 ( 0.067 0.000 -0.490) 0.495 4.233 ( 1.251 0.000 1.061) 1.640 4.252 ( 0.181 0.000 -0.271) 0.326 4.253 ( 0.996 0.000 0.849) 1.308 4.283 ( -0.274 0.000 0.574) 0.636 4.293 ( -0.671 0.000 -0.484) 0.827 4.308 ( -0.598 0.000 -0.210) 0.633 4.349 ( -0.611 0.000 1.855) 1.953 4.356 ( -1.720 0.000 -0.308) 1.747 4.386 ( -0.564 0.000 -1.376) 1.487 4.394 ( 0.011 0.000 -0.379) 0.379 4.436 ( -0.489 0.000 -0.876) 1.004 4.453 ( -1.157 0.000 -2.264) 2.542 4.483 ( 0.724 0.000 -1.276) 1.467 4.510 ( 1.188 0.000 0.712) 1.385 4.546 ( -0.811 0.000 0.501) 0.953 4.560 ( -0.160 0.000 1.519) 1.528 4.567 ( -0.578 0.000 0.023) 0.578 4.592 ( 1.109 0.000 0.382) 1.173 4.636 ( -1.652 0.000 2.067) 2.646 4.725 ( -0.659 0.000 0.793) 1.030 4.739 ( -0.669 0.000 1.035) 1.232 4.807 ( 0.013 0.000 -1.561) 1.561 4.815 ( 1.600 0.000 1.117) 1.951 4.878 ( -1.734 0.000 -2.866) 3.349 4.878 ( -2.553 0.000 -0.362) 2.579 5.031 ( 2.693 0.000 0.095) 2.695 5.042 ( 1.178 0.000 1.052) 1.579 5.097 ( 0.239 0.000 2.890) 2.899 5.123 ( -0.203 0.000 -0.531) 0.569 5.208 ( 1.285 0.000 -4.336) 4.523 5.246 ( -0.226 0.000 -2.210) 2.221 5.373 ( -0.929 0.000 -0.060) 0.931 5.391 ( -0.753 0.000 -1.011) 1.261 5.432 ( -2.559 0.000 3.212) 4.107 5.480 ( 1.699 0.000 1.594) 2.330 5.535 ( -0.267 0.000 0.112) 0.289 5.536 ( 1.584 0.000 -1.189) 1.981 5.560 ( -1.952 0.000 -1.259) 2.323 5.579 ( 0.173 0.000 -0.586) 0.611 5.581 ( 1.783 0.000 0.236) 1.799 5.587 ( -0.291 0.000 -0.590) 0.658 5.732 ( 2.164 0.000 2.128) 3.035 5.763 ( -0.117 0.000 -0.080) 0.142 5.824 ( -0.773 0.000 -0.783) 1.100 5.835 ( -0.914 0.000 -1.146) 1.465 5.916 ( 3.503 0.000 -1.454) 3.793 5.924 ( -1.167 0.000 -0.794) 1.411 6.246 ( 1.049 0.000 3.425) 3.582 6.296 ( 0.033 0.000 1.185) 1.185 12.100 ( 0.147 0.000 -1.960) 1.965 12.108 ( -1.259 0.000 -3.015) 3.268 12.499 ( -0.232 0.000 5.390) 5.395 12.693 ( 0.330 0.000 5.612) 5.622 12.740 ( -2.643 0.000 -3.673) 4.525 12.892 ( 12.200 0.000 -3.458) 12.680 13.248 ( -1.333 0.000 1.931) 2.347 13.275 ( -0.147 0.000 0.039) 0.152 14.029 ( 0.143 0.000 0.320) 0.350 14.035 ( 0.127 0.000 0.158) 0.203 14.283 ( 0.132 0.000 0.435) 0.455 14.287 ( 0.152 0.000 0.269) 0.309 14.588 ( -0.261 0.000 0.102) 0.281 14.612 ( -0.028 0.000 -0.704) 0.705 15.658 ( -0.206 0.000 0.294) 0.359 15.683 ( 0.188 0.000 -0.599) 0.627 17.892 ( -0.400 0.000 0.544) 0.675 17.959 ( 1.625 0.000 -2.744) 3.190 18.149 ( -1.823 0.000 4.048) 4.439 18.330 ( -8.207 0.000 -3.694) 8.999 36.552 ( 0.038 0.000 0.305) 0.307 36.553 ( 0.083 0.000 0.266) 0.279 36.817 ( -0.214 0.000 -0.120) 0.246 36.827 ( -0.006 0.000 -0.452) 0.452 ======================= Grid point 22 (10/28) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 2.438 0.000 10.474) 10.754 0.478 ( -1.152 0.000 12.452) 12.505 0.686 ( 0.040 0.000 -1.811) 1.811 0.697 ( -0.991 0.000 -2.344) 2.545 0.735 ( -1.941 0.000 0.668) 2.053 0.799 ( 0.094 0.000 1.745) 1.747 0.805 ( 1.808 0.000 -4.057) 4.442 0.852 ( 3.335 0.000 2.407) 4.113 0.912 ( -2.167 0.000 7.068) 7.392 0.954 ( -1.361 0.000 -3.008) 3.302 1.019 ( -3.069 0.000 -0.525) 3.114 1.051 ( -0.842 0.000 -1.001) 1.308 1.093 ( 2.811 0.000 -1.302) 3.098 1.094 ( 2.385 0.000 2.579) 3.513 1.110 ( 1.067 0.000 2.269) 2.507 1.147 ( 0.533 0.000 -2.164) 2.229 1.173 ( 1.855 0.000 -2.252) 2.917 1.200 ( 1.302 0.000 -1.223) 1.786 1.361 ( 0.725 0.000 0.243) 0.764 1.373 ( 1.825 0.000 1.864) 2.609 1.403 ( -0.620 0.000 1.128) 1.287 1.412 ( 0.632 0.000 2.953) 3.020 1.435 ( 0.684 0.000 0.744) 1.011 1.441 ( 0.149 0.000 -0.523) 0.543 1.514 ( -1.151 0.000 0.483) 1.249 1.523 ( -1.420 0.000 0.532) 1.517 1.539 ( -1.107 0.000 0.721) 1.321 1.563 ( 0.067 0.000 1.051) 1.053 1.595 ( 0.470 0.000 1.709) 1.773 1.609 ( 1.012 0.000 1.187) 1.560 1.622 ( -0.263 0.000 0.854) 0.894 1.634 ( -0.259 0.000 -0.750) 0.793 1.645 ( 0.418 0.000 1.520) 1.577 1.678 ( -0.851 0.000 -0.502) 0.988 1.682 ( -0.516 0.000 -0.989) 1.115 1.693 ( 0.502 0.000 1.084) 1.194 1.699 ( -0.155 0.000 0.157) 0.220 1.730 ( -1.437 0.000 1.842) 2.336 1.733 ( -0.473 0.000 -1.569) 1.639 1.757 ( -0.434 0.000 1.451) 1.515 1.772 ( 0.183 0.000 1.054) 1.070 1.784 ( -1.420 0.000 -4.897) 5.099 1.816 ( -0.979 0.000 -1.704) 1.965 1.827 ( -1.120 0.000 0.204) 1.138 1.892 ( -0.144 0.000 -1.009) 1.019 1.914 ( 0.625 0.000 -1.906) 2.006 1.931 ( 0.073 0.000 -2.094) 2.095 1.948 ( 1.046 0.000 -0.514) 1.165 1.956 ( -0.256 0.000 -0.754) 0.796 1.992 ( 0.721 0.000 -0.682) 0.992 2.017 ( 0.935 0.000 0.988) 1.360 2.050 ( -0.822 0.000 -3.620) 3.712 2.066 ( 0.244 0.000 1.427) 1.447 2.091 ( -3.007 0.000 -0.653) 3.077 2.092 ( -1.217 0.000 2.591) 2.863 2.151 ( 0.306 0.000 -3.061) 3.076 2.208 ( -1.103 0.000 0.451) 1.192 2.232 ( 0.194 0.000 1.746) 1.757 2.270 ( -0.608 0.000 -0.617) 0.867 2.296 ( 0.329 0.000 -0.383) 0.505 2.325 ( -0.068 0.000 -1.254) 1.256 2.328 ( -1.104 0.000 -0.229) 1.128 2.497 ( 1.209 0.000 -1.085) 1.625 2.500 ( 0.356 0.000 -0.942) 1.007 2.531 ( -0.491 0.000 2.177) 2.232 2.588 ( 0.349 0.000 0.361) 0.502 2.606 ( 0.139 0.000 -1.441) 1.447 2.625 ( 0.678 0.000 -0.688) 0.965 2.690 ( -1.614 0.000 0.953) 1.875 2.720 ( -0.841 0.000 1.092) 1.378 2.810 ( 0.322 0.000 -0.752) 0.818 2.829 ( 0.828 0.000 -1.071) 1.354 2.945 ( -0.477 0.000 0.641) 0.799 2.962 ( -0.985 0.000 -0.209) 1.007 3.055 ( 0.257 0.000 -0.708) 0.753 3.063 ( 0.934 0.000 -0.502) 1.061 3.109 ( 0.047 0.000 1.473) 1.473 3.127 ( -0.469 0.000 0.146) 0.492 3.146 ( -0.516 0.000 -0.038) 0.518 3.159 ( 1.421 0.000 -0.419) 1.481 3.232 ( 0.162 0.000 0.425) 0.454 3.254 ( 0.159 0.000 -0.930) 0.944 3.269 ( 0.054 0.000 1.087) 1.088 3.294 ( -0.766 0.000 -2.095) 2.230 3.305 ( 0.809 0.000 -1.479) 1.685 3.354 ( 0.351 0.000 1.383) 1.427 3.392 ( 0.061 0.000 0.886) 0.888 3.398 ( -0.079 0.000 0.050) 0.094 3.420 ( 0.749 0.000 -1.337) 1.533 3.427 ( -0.203 0.000 -1.219) 1.236 3.442 ( -1.298 0.000 -1.202) 1.769 3.500 ( -0.362 0.000 1.189) 1.243 3.500 ( 0.209 0.000 0.908) 0.932 3.546 ( -0.020 0.000 -0.722) 0.722 3.559 ( 0.130 0.000 2.198) 2.202 3.565 ( 0.190 0.000 -1.055) 1.072 3.581 ( -0.675 0.000 0.639) 0.930 3.618 ( 0.468 0.000 1.005) 1.109 3.628 ( 0.193 0.000 1.020) 1.038 3.643 ( 0.845 0.000 -1.110) 1.395 3.680 ( -0.850 0.000 -1.071) 1.367 3.694 ( -1.165 0.000 1.398) 1.820 3.750 ( -0.285 0.000 1.436) 1.464 3.763 ( 0.448 0.000 -2.120) 2.167 3.838 ( 0.208 0.000 0.212) 0.297 3.863 ( 1.323 0.000 -1.648) 2.113 3.896 ( 0.144 0.000 -0.515) 0.535 3.914 ( 0.026 0.000 2.874) 2.874 3.946 ( 1.207 0.000 -0.178) 1.220 3.998 ( -0.209 0.000 -2.034) 2.045 4.047 ( -0.235 0.000 -0.622) 0.665 4.065 ( 0.255 0.000 0.188) 0.317 4.087 ( -0.066 0.000 0.184) 0.195 4.132 ( 1.105 0.000 0.332) 1.154 4.153 ( -0.476 0.000 0.264) 0.544 4.154 ( -0.515 0.000 1.378) 1.471 4.163 ( -0.012 0.000 0.064) 0.066 4.163 ( -0.116 0.000 0.135) 0.178 4.202 ( 0.390 0.000 0.519) 0.649 4.230 ( -0.602 0.000 -2.420) 2.493 4.259 ( 0.823 0.000 0.153) 0.837 4.264 ( -0.654 0.000 -0.946) 1.149 4.275 ( -0.096 0.000 0.643) 0.650 4.287 ( 0.191 0.000 0.257) 0.321 4.321 ( -1.589 0.000 0.292) 1.616 4.325 ( 0.744 0.000 1.681) 1.838 4.368 ( 0.082 0.000 2.488) 2.489 4.373 ( -0.221 0.000 -0.245) 0.330 4.381 ( -0.667 0.000 -1.038) 1.234 4.413 ( -0.643 0.000 -1.685) 1.803 4.426 ( 0.020 0.000 0.256) 0.256 4.487 ( 1.052 0.000 -0.899) 1.383 4.538 ( 1.282 0.000 0.627) 1.427 4.547 ( -0.298 0.000 1.030) 1.072 4.557 ( -0.616 0.000 -0.691) 0.926 4.562 ( -0.016 0.000 -0.072) 0.073 4.623 ( -1.811 0.000 0.307) 1.837 4.627 ( 1.334 0.000 2.007) 2.410 4.722 ( -0.536 0.000 0.625) 0.823 4.741 ( -0.672 0.000 1.977) 2.088 4.782 ( -1.110 0.000 -0.881) 1.417 4.826 ( -1.404 0.000 -1.095) 1.780 4.859 ( 2.074 0.000 0.673) 2.180 4.861 ( -0.962 0.000 0.924) 1.333 5.044 ( 0.220 0.000 -0.352) 0.415 5.060 ( 0.947 0.000 -1.114) 1.462 5.105 ( -2.453 0.000 1.718) 2.994 5.118 ( -0.341 0.000 0.624) 0.712 5.185 ( 0.718 0.000 -2.152) 2.268 5.210 ( -0.721 0.000 -2.559) 2.659 5.370 ( -0.403 0.000 1.197) 1.263 5.380 ( 0.274 0.000 -0.255) 0.374 5.403 ( -2.531 0.000 1.535) 2.960 5.506 ( -1.696 0.000 -0.348) 1.731 5.530 ( 1.916 0.000 0.868) 2.104 5.536 ( -0.865 0.000 -1.151) 1.440 5.555 ( 0.486 0.000 0.228) 0.537 5.559 ( -1.297 0.000 -0.788) 1.518 5.574 ( 0.196 0.000 -0.286) 0.346 5.604 ( 0.890 0.000 -0.085) 0.894 5.751 ( -0.567 0.000 1.191) 1.319 5.757 ( -0.617 0.000 0.107) 0.626 5.811 ( 0.140 0.000 -0.665) 0.679 5.820 ( 0.438 0.000 -0.935) 1.033 5.890 ( -1.453 0.000 -0.888) 1.703 5.962 ( 2.480 0.000 -1.248) 2.777 6.301 ( 1.890 0.000 1.939) 2.708 6.302 ( -0.147 0.000 -0.046) 0.154 12.067 ( -0.710 0.000 -1.245) 1.434 12.089 ( 0.529 0.000 -1.013) 1.143 12.541 ( -1.226 0.000 5.267) 5.408 12.639 ( -4.023 0.000 -2.077) 4.527 12.747 ( 0.079 0.000 2.646) 2.647 12.950 ( 2.651 0.000 -6.244) 6.784 13.232 ( -2.432 0.000 1.924) 3.101 13.263 ( -1.201 0.000 0.124) 1.207 14.037 ( 0.339 0.000 0.205) 0.396 14.041 ( 0.435 0.000 -0.069) 0.440 14.289 ( 0.076 0.000 0.348) 0.356 14.293 ( 0.275 0.000 0.094) 0.291 14.586 ( -0.165 0.000 0.373) 0.408 14.605 ( 0.027 0.000 -0.594) 0.595 15.661 ( 0.031 0.000 0.365) 0.366 15.681 ( 0.367 0.000 -0.553) 0.664 17.896 ( 0.220 0.000 0.495) 0.541 17.963 ( 2.119 0.000 -2.633) 3.380 18.174 ( -1.232 0.000 5.414) 5.552 18.240 ( -1.284 0.000 -0.780) 1.502 36.557 ( 0.158 0.000 0.152) 0.219 36.558 ( 0.177 0.000 0.154) 0.234 36.813 ( -0.178 0.000 0.113) 0.211 36.824 ( 0.084 0.000 -0.326) 0.336 ======================= Grid point 23 (11/28) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -3.505 0.000 1.330) 3.749 0.560 ( -1.864 0.000 6.172) 6.447 0.691 ( 2.530 0.000 1.337) 2.861 0.692 ( 1.311 0.000 -1.257) 1.816 0.745 ( 0.979 0.000 2.788) 2.955 0.794 ( 1.971 0.000 -1.998) 2.807 0.818 ( -0.405 0.000 1.541) 1.593 0.881 ( -0.977 0.000 -2.040) 2.262 0.903 ( -3.909 0.000 0.227) 3.915 0.956 ( 0.601 0.000 3.868) 3.914 0.980 ( -0.672 0.000 1.743) 1.869 1.017 ( -1.162 0.000 -1.043) 1.562 1.117 ( 1.088 0.000 -5.936) 6.035 1.123 ( 1.228 0.000 -0.807) 1.470 1.138 ( -0.332 0.000 -4.208) 4.221 1.141 ( 1.821 0.000 -3.008) 3.517 1.167 ( 0.271 0.000 0.174) 0.322 1.175 ( 1.807 0.000 -2.959) 3.467 1.375 ( 1.300 0.000 -0.589) 1.427 1.394 ( -1.042 0.000 0.094) 1.046 1.398 ( 0.621 0.000 -1.036) 1.208 1.420 ( -0.585 0.000 -3.188) 3.241 1.438 ( -0.228 0.000 -0.086) 0.243 1.452 ( 0.760 0.000 -0.437) 0.877 1.455 ( -2.365 0.000 -0.105) 2.368 1.519 ( -1.495 0.000 0.689) 1.646 1.540 ( -0.610 0.000 1.953) 2.047 1.548 ( -0.650 0.000 -1.939) 2.045 1.605 ( -0.273 0.000 -0.452) 0.528 1.608 ( -0.605 0.000 -1.998) 2.088 1.617 ( -0.078 0.000 0.094) 0.122 1.619 ( 0.555 0.000 0.783) 0.960 1.646 ( -1.377 0.000 -1.207) 1.831 1.660 ( -1.144 0.000 -1.330) 1.754 1.674 ( -0.571 0.000 -1.364) 1.478 1.681 ( -1.570 0.000 -0.459) 1.635 1.693 ( -0.340 0.000 -0.096) 0.354 1.710 ( -0.881 0.000 -0.756) 1.161 1.736 ( 1.526 0.000 -3.529) 3.845 1.746 ( -1.511 0.000 1.358) 2.032 1.780 ( 0.336 0.000 1.689) 1.722 1.781 ( 1.069 0.000 1.369) 1.737 1.814 ( 0.929 0.000 4.204) 4.305 1.823 ( -0.624 0.000 0.821) 1.031 1.872 ( -0.963 0.000 -0.072) 0.966 1.920 ( 1.127 0.000 0.212) 1.147 1.937 ( 1.458 0.000 0.242) 1.478 1.963 ( 0.490 0.000 1.300) 1.389 1.970 ( 1.235 0.000 0.466) 1.320 1.995 ( 0.093 0.000 0.693) 0.700 2.001 ( -0.760 0.000 -1.598) 1.770 2.048 ( 0.158 0.000 1.295) 1.304 2.075 ( -0.466 0.000 4.249) 4.274 2.081 ( -0.072 0.000 1.161) 1.163 2.101 ( -0.509 0.000 1.184) 1.288 2.145 ( 0.570 0.000 0.855) 1.028 2.201 ( -1.043 0.000 1.801) 2.081 2.242 ( -0.588 0.000 0.327) 0.673 2.261 ( -0.043 0.000 -0.201) 0.206 2.271 ( 0.222 0.000 -3.031) 3.039 2.313 ( -0.505 0.000 0.589) 0.776 2.341 ( 0.051 0.000 2.230) 2.231 2.487 ( 0.130 0.000 -2.143) 2.147 2.496 ( 0.476 0.000 -1.473) 1.548 2.547 ( -0.264 0.000 1.761) 1.781 2.593 ( 0.223 0.000 -1.231) 1.251 2.616 ( 0.919 0.000 2.172) 2.358 2.630 ( 0.670 0.000 -1.226) 1.397 2.686 ( -0.959 0.000 2.763) 2.925 2.719 ( -1.048 0.000 1.845) 2.122 2.807 ( 0.655 0.000 -1.402) 1.547 2.837 ( 0.917 0.000 -0.096) 0.922 2.948 ( -0.578 0.000 1.741) 1.835 2.950 ( -0.552 0.000 0.645) 0.848 3.053 ( 0.384 0.000 -0.611) 0.722 3.072 ( 0.832 0.000 -0.755) 1.123 3.105 ( -0.647 0.000 -0.985) 1.178 3.129 ( -0.632 0.000 -1.233) 1.385 3.134 ( -0.098 0.000 1.563) 1.566 3.176 ( 1.153 0.000 -0.622) 1.310 3.231 ( -0.196 0.000 -0.940) 0.960 3.254 ( 0.043 0.000 0.231) 0.235 3.274 ( 0.024 0.000 -0.070) 0.074 3.283 ( 0.476 0.000 0.881) 1.002 3.307 ( 0.464 0.000 -0.213) 0.510 3.368 ( 0.864 0.000 -0.922) 1.263 3.389 ( -1.126 0.000 -0.862) 1.419 3.400 ( 0.248 0.000 0.038) 0.251 3.404 ( -0.694 0.000 -0.063) 0.697 3.406 ( -0.399 0.000 -1.843) 1.886 3.431 ( 0.966 0.000 -0.610) 1.142 3.506 ( -0.595 0.000 1.612) 1.718 3.510 ( 0.088 0.000 0.527) 0.534 3.534 ( -0.479 0.000 -0.583) 0.755 3.563 ( 0.404 0.000 -0.237) 0.468 3.574 ( -0.250 0.000 0.356) 0.435 3.583 ( -0.451 0.000 1.342) 1.416 3.603 ( -0.222 0.000 -3.546) 3.553 3.629 ( 0.066 0.000 0.086) 0.109 3.644 ( 0.506 0.000 -1.749) 1.821 3.690 ( 0.320 0.000 2.510) 2.530 3.692 ( -0.972 0.000 1.729) 1.983 3.755 ( 0.597 0.000 -0.778) 0.981 3.760 ( -0.531 0.000 1.600) 1.685 3.843 ( -0.081 0.000 0.250) 0.263 3.864 ( 1.263 0.000 -2.270) 2.598 3.889 ( 0.107 0.000 -0.852) 0.859 3.942 ( -0.404 0.000 2.696) 2.726 3.964 ( 1.208 0.000 -0.747) 1.421 3.970 ( 0.116 0.000 -2.744) 2.746 4.041 ( -0.121 0.000 0.094) 0.154 4.066 ( 0.006 0.000 -0.437) 0.437 4.085 ( -0.049 0.000 -0.201) 0.207 4.136 ( -0.031 0.000 -1.203) 1.203 4.150 ( -0.414 0.000 -0.053) 0.417 4.155 ( 0.041 0.000 0.156) 0.162 4.164 ( -0.692 0.000 1.083) 1.285 4.173 ( 0.574 0.000 0.864) 1.037 4.197 ( -0.131 0.000 -2.313) 2.317 4.206 ( -0.605 0.000 0.287) 0.670 4.240 ( -0.350 0.000 -1.203) 1.253 4.268 ( 0.250 0.000 -0.649) 0.696 4.290 ( 0.461 0.000 1.296) 1.376 4.294 ( 0.589 0.000 0.508) 0.778 4.314 ( -0.592 0.000 1.143) 1.288 4.333 ( -0.906 0.000 0.083) 0.910 4.370 ( 0.123 0.000 -0.051) 0.133 4.373 ( -0.215 0.000 1.325) 1.342 4.394 ( 0.055 0.000 1.833) 1.834 4.400 ( 0.196 0.000 -0.501) 0.538 4.439 ( 0.529 0.000 0.894) 1.039 4.498 ( 1.536 0.000 -1.380) 2.065 4.527 ( -1.230 0.000 -1.540) 1.971 4.547 ( -0.656 0.000 0.404) 0.770 4.556 ( -1.356 0.000 0.033) 1.357 4.567 ( 0.873 0.000 0.777) 1.168 4.589 ( -0.583 0.000 -0.818) 1.005 4.675 ( 1.690 0.000 1.892) 2.537 4.713 ( -1.351 0.000 0.287) 1.381 4.737 ( -1.658 0.000 -0.496) 1.730 4.776 ( -0.155 0.000 2.776) 2.780 4.814 ( -0.040 0.000 0.897) 0.898 4.849 ( -0.824 0.000 0.003) 0.824 4.891 ( 1.245 0.000 -0.344) 1.291 5.041 ( -0.876 0.000 0.404) 0.965 5.063 ( 1.064 0.000 -1.278) 1.663 5.069 ( -1.915 0.000 0.156) 1.921 5.109 ( -1.006 0.000 -0.408) 1.085 5.186 ( 0.796 0.000 -1.635) 1.819 5.194 ( 0.848 0.000 0.786) 1.156 5.360 ( -2.145 0.000 1.293) 2.505 5.392 ( 0.574 0.000 1.011) 1.163 5.408 ( 1.065 0.000 1.423) 1.778 5.482 ( -0.979 0.000 -0.109) 0.985 5.484 ( -1.794 0.000 -2.318) 2.931 5.522 ( -0.477 0.000 -2.349) 2.397 5.560 ( -0.004 0.000 -0.158) 0.158 5.564 ( 0.827 0.000 0.738) 1.108 5.599 ( 0.783 0.000 1.724) 1.893 5.612 ( 0.465 0.000 -0.497) 0.680 5.741 ( -0.601 0.000 -1.299) 1.431 5.744 ( -0.915 0.000 -0.205) 0.938 5.819 ( 0.170 0.000 2.104) 2.111 5.833 ( 0.835 0.000 1.372) 1.606 5.866 ( -0.567 0.000 -0.319) 0.650 5.973 ( 0.585 0.000 -1.265) 1.393 6.291 ( 0.012 0.000 -1.606) 1.606 6.334 ( 1.040 0.000 -0.778) 1.299 12.061 ( 0.178 0.000 1.036) 1.052 12.099 ( 0.777 0.000 0.736) 1.071 12.555 ( -3.193 0.000 3.607) 4.817 12.563 ( -2.847 0.000 -1.869) 3.405 12.744 ( -0.080 0.000 -2.259) 2.261 12.909 ( 1.713 0.000 -7.087) 7.291 13.216 ( -1.652 0.000 1.842) 2.474 13.245 ( -1.076 0.000 0.392) 1.145 14.042 ( 0.189 0.000 -0.124) 0.226 14.045 ( 0.348 0.000 -0.421) 0.546 14.291 ( -0.014 0.000 -0.162) 0.163 14.295 ( 0.185 0.000 -0.347) 0.393 14.590 ( -0.105 0.000 0.736) 0.743 14.603 ( 0.246 0.000 -0.142) 0.284 15.665 ( 0.007 0.000 0.451) 0.451 15.684 ( 0.442 0.000 -0.348) 0.562 17.907 ( 0.311 0.000 0.483) 0.574 17.972 ( 2.110 0.000 -2.552) 3.312 18.206 ( -2.527 0.000 6.085) 6.589 18.238 ( 1.037 0.000 0.292) 1.077 36.559 ( 0.088 0.000 -0.141) 0.166 36.560 ( 0.088 0.000 -0.123) 0.151 36.814 ( -0.091 0.000 0.413) 0.422 36.824 ( 0.190 0.000 -0.025) 0.192 ======================= Grid point 24 (12/28) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -6.182 0.000 1.793) 6.436 0.541 ( -6.100 0.000 4.625) 7.655 0.650 ( -1.170 0.000 -7.128) 7.223 0.653 ( -5.755 0.000 -12.216) 13.504 0.770 ( 0.711 0.000 0.149) 0.726 0.806 ( -1.892 0.000 2.410) 3.064 0.834 ( 1.823 0.000 -1.664) 2.468 0.845 ( 0.078 0.000 -1.599) 1.601 0.875 ( 0.100 0.000 5.615) 5.616 0.976 ( 0.859 0.000 -1.515) 1.742 1.007 ( 0.056 0.000 -4.501) 4.502 1.019 ( 1.857 0.000 0.143) 1.863 1.037 ( 0.450 0.000 4.162) 4.187 1.106 ( -0.825 0.000 -1.875) 2.049 1.131 ( 0.714 0.000 -0.321) 0.783 1.143 ( 2.115 0.000 -2.833) 3.535 1.172 ( 0.876 0.000 -2.331) 2.490 1.186 ( 0.527 0.000 -0.336) 0.625 1.357 ( -1.980 0.000 -1.926) 2.762 1.367 ( -1.243 0.000 -2.140) 2.475 1.383 ( -0.369 0.000 -0.356) 0.513 1.398 ( 0.472 0.000 -1.455) 1.530 1.419 ( -0.369 0.000 0.633) 0.733 1.448 ( 0.268 0.000 -0.694) 0.744 1.454 ( 0.388 0.000 -0.939) 1.016 1.509 ( -1.376 0.000 -1.598) 2.109 1.519 ( 0.775 0.000 -1.322) 1.532 1.538 ( -0.608 0.000 0.286) 0.671 1.593 ( 0.623 0.000 -0.572) 0.845 1.597 ( -1.571 0.000 0.948) 1.835 1.617 ( -0.193 0.000 0.262) 0.326 1.617 ( 0.187 0.000 -0.558) 0.588 1.627 ( 0.127 0.000 -0.119) 0.174 1.636 ( -0.629 0.000 -0.584) 0.858 1.654 ( -0.437 0.000 -0.194) 0.478 1.658 ( 0.003 0.000 -1.023) 1.023 1.680 ( -0.289 0.000 -0.202) 0.353 1.691 ( 0.428 0.000 -0.749) 0.863 1.728 ( -0.977 0.000 -0.694) 1.198 1.734 ( 1.193 0.000 -1.937) 2.275 1.775 ( -0.635 0.000 -1.744) 1.856 1.783 ( -0.809 0.000 -1.244) 1.484 1.821 ( 0.535 0.000 -0.179) 0.564 1.858 ( 0.988 0.000 0.268) 1.024 1.879 ( -0.755 0.000 2.928) 3.024 1.947 ( 0.806 0.000 1.279) 1.512 1.965 ( 0.727 0.000 0.651) 0.976 1.981 ( 0.054 0.000 0.937) 0.939 1.992 ( 1.739 0.000 0.989) 2.000 2.010 ( 0.012 0.000 1.804) 1.804 2.015 ( 0.260 0.000 0.856) 0.895 2.062 ( -0.423 0.000 1.676) 1.729 2.080 ( -0.504 0.000 0.191) 0.539 2.109 ( 0.717 0.000 0.251) 0.759 2.140 ( 0.573 0.000 6.385) 6.411 2.174 ( 0.072 0.000 2.683) 2.684 2.204 ( -0.658 0.000 0.337) 0.740 2.236 ( -0.353 0.000 1.946) 1.978 2.246 ( 0.477 0.000 -1.713) 1.778 2.269 ( 0.665 0.000 -0.202) 0.695 2.319 ( -0.213 0.000 1.118) 1.138 2.365 ( 0.538 0.000 1.320) 1.425 2.474 ( 0.784 0.000 -1.183) 1.420 2.490 ( 0.272 0.000 -0.691) 0.742 2.556 ( -0.392 0.000 0.990) 1.065 2.591 ( 0.880 0.000 -0.648) 1.093 2.628 ( -0.616 0.000 1.520) 1.640 2.652 ( 0.253 0.000 2.244) 2.259 2.700 ( 0.062 0.000 0.770) 0.773 2.726 ( -0.789 0.000 2.695) 2.808 2.799 ( 0.418 0.000 -2.239) 2.277 2.853 ( 0.632 0.000 0.083) 0.638 2.960 ( 0.241 0.000 1.947) 1.961 2.963 ( -0.365 0.000 2.668) 2.693 3.051 ( 0.033 0.000 -0.952) 0.953 3.074 ( 0.260 0.000 -0.739) 0.783 3.080 ( -0.731 0.000 -0.824) 1.102 3.107 ( 0.018 0.000 -1.666) 1.666 3.146 ( -0.033 0.000 0.738) 0.738 3.180 ( 0.338 0.000 -1.245) 1.290 3.221 ( -0.027 0.000 0.036) 0.045 3.253 ( -0.482 0.000 0.248) 0.542 3.277 ( 0.094 0.000 -0.064) 0.114 3.303 ( 0.777 0.000 0.883) 1.176 3.319 ( 0.634 0.000 0.945) 1.138 3.348 ( -1.649 0.000 -1.115) 1.990 3.371 ( 1.258 0.000 -2.376) 2.688 3.376 ( -0.492 0.000 -2.027) 2.086 3.402 ( 0.662 0.000 -1.787) 1.906 3.403 ( 0.121 0.000 0.040) 0.128 3.445 ( 0.676 0.000 0.550) 0.871 3.508 ( 0.849 0.000 -2.587) 2.723 3.512 ( -0.764 0.000 1.729) 1.890 3.531 ( -0.992 0.000 2.713) 2.889 3.558 ( -0.657 0.000 -1.844) 1.958 3.565 ( -0.097 0.000 -2.683) 2.685 3.573 ( 0.618 0.000 -0.044) 0.619 3.585 ( -0.917 0.000 1.482) 1.743 3.629 ( 0.120 0.000 -0.210) 0.242 3.632 ( 0.324 0.000 -1.574) 1.607 3.687 ( -1.662 0.000 1.496) 2.236 3.720 ( 0.273 0.000 2.055) 2.073 3.764 ( -0.720 0.000 1.156) 1.362 3.772 ( 1.163 0.000 0.810) 1.418 3.836 ( -0.214 0.000 -0.921) 0.946 3.864 ( 1.367 0.000 -2.031) 2.448 3.886 ( 0.107 0.000 -0.032) 0.112 3.946 ( 0.165 0.000 -2.079) 2.085 3.953 ( -1.229 0.000 2.207) 2.526 3.974 ( 1.329 0.000 -1.451) 1.968 4.041 ( -0.011 0.000 -0.029) 0.031 4.051 ( -0.727 0.000 -1.422) 1.597 4.084 ( 0.150 0.000 -0.180) 0.234 4.117 ( 0.141 0.000 -2.099) 2.104 4.140 ( -0.457 0.000 -0.044) 0.459 4.160 ( 0.245 0.000 0.130) 0.278 4.163 ( -0.740 0.000 1.100) 1.326 4.185 ( 1.016 0.000 -1.028) 1.445 4.189 ( -0.125 0.000 0.545) 0.559 4.194 ( -0.492 0.000 -0.363) 0.611 4.233 ( 0.726 0.000 -0.848) 1.116 4.252 ( -0.009 0.000 -2.050) 2.050 4.300 ( -0.311 0.000 0.120) 0.333 4.304 ( -0.349 0.000 0.256) 0.433 4.325 ( -0.343 0.000 1.353) 1.395 4.336 ( 0.289 0.000 3.395) 3.407 4.379 ( 0.532 0.000 0.715) 0.891 4.382 ( -0.878 0.000 1.596) 1.821 4.400 ( 0.316 0.000 -0.687) 0.756 4.409 ( -0.039 0.000 1.256) 1.256 4.442 ( -0.425 0.000 -0.684) 0.805 4.493 ( -0.458 0.000 -2.426) 2.469 4.499 ( -0.662 0.000 -0.338) 0.743 4.526 ( -0.086 0.000 -0.576) 0.582 4.544 ( 0.102 0.000 0.551) 0.560 4.587 ( 0.350 0.000 1.754) 1.789 4.594 ( 0.221 0.000 0.341) 0.407 4.682 ( -2.046 0.000 -0.435) 2.091 4.700 ( -1.727 0.000 -0.564) 1.817 4.714 ( 0.860 0.000 0.890) 1.237 4.790 ( -0.310 0.000 -0.273) 0.413 4.828 ( 0.350 0.000 0.176) 0.392 4.848 ( -1.025 0.000 2.829) 3.009 4.891 ( -0.640 0.000 0.173) 0.663 5.029 ( -0.829 0.000 1.436) 1.659 5.057 ( 0.287 0.000 -0.785) 0.836 5.063 ( 0.726 0.000 -1.855) 1.992 5.096 ( 0.393 0.000 -0.355) 0.530 5.198 ( 1.596 0.000 -0.342) 1.632 5.218 ( 0.890 0.000 0.506) 1.024 5.340 ( -1.433 0.000 0.965) 1.728 5.416 ( 0.205 0.000 2.115) 2.125 5.448 ( 0.293 0.000 3.158) 3.172 5.451 ( 0.992 0.000 -2.520) 2.709 5.467 ( -0.192 0.000 -0.636) 0.665 5.496 ( 0.107 0.000 -2.050) 2.053 5.558 ( 0.229 0.000 -0.200) 0.304 5.581 ( 0.103 0.000 0.649) 0.657 5.610 ( 0.072 0.000 -0.741) 0.744 5.611 ( -0.830 0.000 0.375) 0.911 5.716 ( -1.515 0.000 -1.181) 1.921 5.725 ( 0.750 0.000 -1.035) 1.278 5.845 ( -0.337 0.000 1.663) 1.697 5.872 ( 1.163 0.000 2.842) 3.071 5.878 ( 1.110 0.000 2.499) 2.735 5.958 ( -0.258 0.000 -2.217) 2.232 6.273 ( 0.323 0.000 -2.076) 2.101 6.316 ( -0.856 0.000 -3.015) 3.135 12.094 ( 1.035 0.000 2.999) 3.173 12.124 ( 0.371 0.000 1.856) 1.893 12.496 ( -1.639 0.000 -3.882) 4.214 12.503 ( -3.488 0.000 -1.651) 3.860 12.717 ( -0.882 0.000 -1.303) 1.574 12.884 ( 3.386 0.000 -5.709) 6.637 13.213 ( -0.783 0.000 1.316) 1.531 13.240 ( 0.035 0.000 0.368) 0.370 14.040 ( -0.128 0.000 -0.345) 0.368 14.043 ( 0.057 0.000 -0.567) 0.569 14.284 ( -0.345 0.000 -0.391) 0.522 14.292 ( 0.007 0.000 -0.536) 0.536 14.596 ( -0.230 0.000 0.782) 0.815 14.609 ( 0.365 0.000 0.173) 0.404 15.668 ( -0.253 0.000 0.458) 0.524 15.688 ( 0.339 0.000 -0.208) 0.398 17.913 ( -0.247 0.000 0.477) 0.537 17.978 ( 1.635 0.000 -2.543) 3.023 18.207 ( -4.111 0.000 5.017) 6.486 18.278 ( 2.251 0.000 2.226) 3.166 36.557 ( -0.073 0.000 -0.265) 0.275 36.558 ( -0.091 0.000 -0.274) 0.289 36.817 ( -0.140 0.000 0.525) 0.543 36.828 ( 0.203 0.000 0.134) 0.244 ======================= Grid point 25 (13/28) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( -10.391 0.000 -8.664) 13.530 0.445 ( -9.261 0.000 4.281) 10.203 0.472 ( -11.371 0.000 9.973) 15.125 0.557 ( 1.576 0.000 -6.857) 7.036 0.742 ( -2.183 0.000 0.476) 2.234 0.785 ( 1.866 0.000 -6.276) 6.547 0.854 ( 2.039 0.000 2.546) 3.262 0.881 ( 1.460 0.000 1.195) 1.886 0.953 ( 2.049 0.000 4.488) 4.934 0.958 ( 0.669 0.000 -1.660) 1.789 0.999 ( -1.641 0.000 -2.824) 3.266 1.044 ( 1.458 0.000 -2.295) 2.719 1.056 ( -0.399 0.000 2.118) 2.155 1.116 ( 1.112 0.000 2.274) 2.532 1.120 ( 0.330 0.000 -3.740) 3.754 1.154 ( 1.036 0.000 -1.134) 1.536 1.169 ( 0.536 0.000 0.302) 0.615 1.172 ( -0.615 0.000 -1.859) 1.958 1.316 ( -1.167 0.000 -0.252) 1.194 1.331 ( -1.609 0.000 0.127) 1.614 1.366 ( -0.825 0.000 -0.302) 0.878 1.398 ( 0.833 0.000 -0.616) 1.036 1.403 ( -1.330 0.000 -0.147) 1.338 1.447 ( 0.096 0.000 -0.710) 0.716 1.453 ( -1.146 0.000 -3.104) 3.309 1.463 ( 1.574 0.000 -0.179) 1.584 1.528 ( 0.731 0.000 -0.682) 1.000 1.549 ( 0.836 0.000 1.726) 1.918 1.589 ( -0.909 0.000 1.569) 1.813 1.600 ( 0.310 0.000 0.576) 0.654 1.614 ( -0.270 0.000 0.297) 0.402 1.615 ( -0.125 0.000 0.088) 0.153 1.629 ( 0.353 0.000 -0.958) 1.021 1.646 ( -0.327 0.000 -0.111) 0.346 1.648 ( -0.583 0.000 -0.064) 0.586 1.653 ( 2.079 0.000 0.527) 2.145 1.699 ( 1.197 0.000 -0.553) 1.319 1.701 ( 0.826 0.000 0.038) 0.827 1.711 ( 1.007 0.000 -0.020) 1.008 1.732 ( 1.809 0.000 -2.696) 3.247 1.753 ( -0.352 0.000 -1.731) 1.767 1.757 ( -0.216 0.000 0.522) 0.565 1.837 ( 1.008 0.000 0.523) 1.136 1.862 ( 0.358 0.000 -1.880) 1.914 1.895 ( -0.962 0.000 3.101) 3.247 1.966 ( -0.031 0.000 0.891) 0.892 1.976 ( -0.034 0.000 0.270) 0.272 1.986 ( -0.235 0.000 0.128) 0.268 2.012 ( -0.090 0.000 -1.188) 1.192 2.012 ( -0.833 0.000 1.164) 1.432 2.040 ( 1.953 0.000 1.072) 2.228 2.063 ( -1.273 0.000 0.634) 1.422 2.065 ( -0.444 0.000 -0.702) 0.831 2.114 ( 0.168 0.000 -1.228) 1.239 2.188 ( -0.258 0.000 0.044) 0.262 2.192 ( -0.428 0.000 1.709) 1.762 2.204 ( 0.049 0.000 3.243) 3.243 2.252 ( 1.193 0.000 -0.801) 1.437 2.259 ( -0.036 0.000 1.313) 1.314 2.282 ( 0.707 0.000 0.487) 0.859 2.322 ( -0.329 0.000 0.783) 0.849 2.385 ( 1.682 0.000 -0.921) 1.917 2.489 ( 0.049 0.000 -0.448) 0.451 2.490 ( 1.141 0.000 0.460) 1.231 2.553 ( -0.760 0.000 0.057) 0.762 2.611 ( 1.530 0.000 0.226) 1.547 2.642 ( -1.350 0.000 3.682) 3.922 2.667 ( -0.517 0.000 1.033) 1.155 2.706 ( 0.586 0.000 -0.248) 0.636 2.738 ( -0.545 0.000 0.515) 0.750 2.782 ( 0.160 0.000 -0.391) 0.422 2.853 ( 0.169 0.000 -1.292) 1.303 2.983 ( -0.519 0.000 1.804) 1.877 2.991 ( 0.377 0.000 2.055) 2.090 3.033 ( -0.778 0.000 0.063) 0.780 3.064 ( -0.175 0.000 -1.121) 1.135 3.074 ( 0.288 0.000 -0.182) 0.341 3.101 ( 0.842 0.000 -0.977) 1.290 3.148 ( -0.053 0.000 -0.144) 0.154 3.165 ( -0.247 0.000 -1.247) 1.271 3.230 ( -0.017 0.000 1.463) 1.463 3.248 ( -0.281 0.000 0.245) 0.372 3.269 ( -0.961 0.000 -0.183) 0.978 3.315 ( 0.056 0.000 -0.185) 0.193 3.321 ( -0.189 0.000 -0.151) 0.242 3.343 ( 0.167 0.000 -0.229) 0.283 3.361 ( 0.852 0.000 0.236) 0.884 3.364 ( 0.670 0.000 -2.217) 2.316 3.387 ( 0.877 0.000 -2.422) 2.576 3.405 ( 0.324 0.000 -0.400) 0.515 3.468 ( 0.783 0.000 1.338) 1.550 3.491 ( 0.507 0.000 -2.781) 2.827 3.516 ( -0.742 0.000 1.455) 1.634 3.523 ( -1.194 0.000 -1.506) 1.922 3.547 ( 0.137 0.000 -0.731) 0.743 3.549 ( -0.359 0.000 2.487) 2.512 3.582 ( 0.524 0.000 -0.203) 0.562 3.586 ( -0.426 0.000 0.902) 0.998 3.625 ( 0.319 0.000 -0.688) 0.758 3.628 ( 0.294 0.000 -0.587) 0.657 3.674 ( -1.780 0.000 2.073) 2.732 3.739 ( -0.029 0.000 1.145) 1.146 3.760 ( -1.056 0.000 0.947) 1.418 3.800 ( 0.907 0.000 0.850) 1.243 3.824 ( 0.368 0.000 -1.322) 1.372 3.864 ( 1.269 0.000 -2.258) 2.590 3.892 ( 0.323 0.000 0.316) 0.452 3.929 ( 0.229 0.000 -2.118) 2.130 3.942 ( -2.179 0.000 0.880) 2.350 3.988 ( 1.273 0.000 0.187) 1.286 4.025 ( -0.417 0.000 -0.612) 0.741 4.038 ( -0.084 0.000 -0.268) 0.280 4.084 ( 0.175 0.000 -0.454) 0.486 4.100 ( 0.197 0.000 -1.680) 1.692 4.141 ( 0.217 0.000 0.689) 0.722 4.152 ( -1.411 0.000 0.432) 1.475 4.165 ( 0.346 0.000 -0.181) 0.390 4.185 ( -0.439 0.000 -0.144) 0.462 4.191 ( 0.450 0.000 -0.153) 0.476 4.197 ( 1.401 0.000 -0.510) 1.491 4.231 ( -0.315 0.000 -1.506) 1.538 4.243 ( 0.931 0.000 -0.381) 1.006 4.298 ( -0.156 0.000 -0.100) 0.186 4.300 ( -0.253 0.000 0.682) 0.727 4.330 ( -1.186 0.000 1.668) 2.046 4.376 ( -1.503 0.000 1.119) 1.874 4.380 ( 0.751 0.000 2.849) 2.946 4.393 ( 0.468 0.000 -1.068) 1.166 4.404 ( 0.724 0.000 1.634) 1.787 4.412 ( -0.450 0.000 -0.268) 0.524 4.434 ( 0.625 0.000 -0.366) 0.724 4.465 ( 0.483 0.000 -1.935) 1.994 4.500 ( 0.255 0.000 1.117) 1.146 4.525 ( -0.021 0.000 -0.299) 0.299 4.559 ( 0.203 0.000 1.411) 1.426 4.582 ( -0.591 0.000 -0.974) 1.140 4.632 ( 0.484 0.000 5.080) 5.103 4.636 ( -2.271 0.000 -1.199) 2.568 4.676 ( -0.730 0.000 0.187) 0.753 4.723 ( 0.035 0.000 -0.139) 0.144 4.770 ( -1.398 0.000 -0.211) 1.414 4.810 ( -0.478 0.000 -2.153) 2.205 4.858 ( -1.376 0.000 2.813) 3.131 4.906 ( 0.376 0.000 2.586) 2.613 5.045 ( 0.552 0.000 1.294) 1.407 5.046 ( -0.420 0.000 -2.119) 2.160 5.049 ( 0.178 0.000 -1.925) 1.933 5.110 ( 1.171 0.000 -0.144) 1.180 5.226 ( 0.818 0.000 -1.737) 1.920 5.226 ( 1.864 0.000 -0.002) 1.864 5.337 ( -0.766 0.000 2.268) 2.394 5.437 ( -1.870 0.000 0.056) 1.871 5.438 ( -0.344 0.000 1.855) 1.887 5.459 ( 2.171 0.000 -2.099) 3.020 5.476 ( 0.230 0.000 -1.852) 1.866 5.496 ( 1.271 0.000 1.159) 1.721 5.570 ( 0.759 0.000 1.332) 1.533 5.575 ( -0.476 0.000 -0.466) 0.666 5.600 ( -0.385 0.000 -0.704) 0.802 5.602 ( -0.108 0.000 -0.111) 0.155 5.672 ( -2.176 0.000 -1.154) 2.463 5.740 ( 1.323 0.000 -0.203) 1.338 5.853 ( -0.541 0.000 1.344) 1.449 5.920 ( -1.124 0.000 -1.560) 1.923 5.923 ( 0.821 0.000 1.943) 2.109 5.927 ( 2.181 0.000 0.644) 2.274 6.252 ( -2.269 0.000 -3.467) 4.143 6.266 ( 0.564 0.000 -0.576) 0.806 12.140 ( -0.495 0.000 0.885) 1.014 12.146 ( 1.010 0.000 2.767) 2.945 12.436 ( -1.463 0.000 -1.838) 2.349 12.437 ( -0.637 0.000 -2.538) 2.617 12.683 ( -2.672 0.000 0.598) 2.738 12.896 ( 4.025 0.000 -5.056) 6.463 13.215 ( -0.307 0.000 0.950) 0.999 13.252 ( 0.904 0.000 0.147) 0.916 14.033 ( -0.314 0.000 -0.227) 0.388 14.037 ( -0.158 0.000 -0.332) 0.367 14.274 ( -0.511 0.000 0.003) 0.511 14.286 ( -0.106 0.000 -0.304) 0.322 14.597 ( -0.415 0.000 0.453) 0.614 14.616 ( 0.281 0.000 0.039) 0.283 15.666 ( -0.492 0.000 0.380) 0.622 15.689 ( 0.144 0.000 -0.272) 0.308 17.908 ( -0.878 0.000 0.455) 0.989 17.974 ( 1.144 0.000 -2.627) 2.865 18.180 ( -4.218 0.000 3.788) 5.669 18.365 ( 4.270 0.000 4.192) 5.984 36.553 ( -0.172 0.000 -0.097) 0.198 36.553 ( -0.169 0.000 -0.145) 0.223 36.819 ( -0.240 0.000 0.408) 0.473 36.832 ( 0.108 0.000 0.002) 0.108 ======================= Grid point 26 (14/28) ======================= q-point: (-0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( -2.143 0.000 15.754) 15.899 0.388 ( -11.655 0.000 13.462) 17.806 0.404 ( -7.951 0.000 20.401) 21.895 0.598 ( 2.689 0.000 5.857) 6.445 0.730 ( -0.865 0.000 1.966) 2.147 0.781 ( 4.073 0.000 -4.583) 6.131 0.877 ( -2.187 0.000 -4.495) 4.999 0.877 ( 0.138 0.000 -3.168) 3.170 0.954 ( 0.484 0.000 2.096) 2.151 0.974 ( 1.118 0.000 1.409) 1.798 1.012 ( 0.754 0.000 -0.460) 0.883 1.019 ( -0.606 0.000 -1.864) 1.960 1.064 ( -0.200 0.000 -0.298) 0.359 1.099 ( 2.477 0.000 -2.846) 3.773 1.116 ( -0.716 0.000 -2.499) 2.600 1.146 ( 0.439 0.000 -2.426) 2.465 1.157 ( 0.293 0.000 -0.718) 0.775 1.178 ( 0.112 0.000 -0.246) 0.270 1.314 ( -1.630 0.000 1.788) 2.419 1.316 ( -0.146 0.000 2.208) 2.212 1.358 ( -0.312 0.000 0.722) 0.787 1.389 ( -0.601 0.000 0.725) 0.942 1.406 ( 0.496 0.000 -0.129) 0.513 1.436 ( 0.928 0.000 0.668) 1.144 1.450 ( 0.388 0.000 0.439) 0.586 1.484 ( 1.005 0.000 -0.176) 1.020 1.536 ( 0.737 0.000 0.635) 0.973 1.582 ( 0.559 0.000 1.081) 1.217 1.584 ( -1.170 0.000 0.387) 1.232 1.608 ( -0.936 0.000 -0.089) 0.940 1.610 ( -0.885 0.000 0.843) 1.222 1.624 ( -0.057 0.000 0.905) 0.906 1.628 ( -0.569 0.000 -0.229) 0.613 1.636 ( 1.109 0.000 2.229) 2.490 1.650 ( 1.608 0.000 -1.534) 2.222 1.688 ( 1.164 0.000 0.516) 1.274 1.701 ( 0.918 0.000 -0.837) 1.242 1.728 ( 1.576 0.000 0.195) 1.588 1.740 ( 0.330 0.000 -1.186) 1.231 1.747 ( 1.922 0.000 -0.178) 1.930 1.758 ( 2.175 0.000 1.130) 2.451 1.772 ( 0.741 0.000 1.676) 1.833 1.835 ( -0.674 0.000 -2.321) 2.417 1.859 ( 0.807 0.000 0.314) 0.866 1.907 ( -0.578 0.000 1.398) 1.513 1.963 ( -0.364 0.000 -0.962) 1.028 1.970 ( -0.864 0.000 -1.507) 1.737 1.970 ( -0.535 0.000 -0.324) 0.626 1.995 ( -0.007 0.000 -1.595) 1.595 2.005 ( -1.290 0.000 0.938) 1.595 2.037 ( -0.729 0.000 -1.093) 1.314 2.058 ( -0.883 0.000 0.722) 1.141 2.084 ( 1.897 0.000 0.682) 2.016 2.097 ( -0.311 0.000 -1.331) 1.366 2.189 ( 0.097 0.000 0.542) 0.551 2.197 ( -0.617 0.000 0.802) 1.012 2.217 ( -0.908 0.000 0.073) 0.911 2.249 ( -0.573 0.000 -1.601) 1.700 2.258 ( 0.778 0.000 -0.828) 1.136 2.296 ( 0.351 0.000 -0.013) 0.351 2.332 ( -0.186 0.000 1.625) 1.635 2.398 ( 1.898 0.000 -3.110) 3.643 2.479 ( 0.297 0.000 -1.547) 1.575 2.507 ( 0.493 0.000 -0.271) 0.563 2.534 ( -1.089 0.000 -0.081) 1.092 2.629 ( 0.775 0.000 -1.597) 1.775 2.644 ( -1.787 0.000 1.876) 2.591 2.648 ( -1.211 0.000 -1.990) 2.329 2.716 ( 0.018 0.000 0.530) 0.531 2.726 ( -0.003 0.000 -0.656) 0.656 2.798 ( -0.168 0.000 2.075) 2.082 2.839 ( 0.452 0.000 -1.975) 2.026 2.975 ( -0.682 0.000 -0.923) 1.148 3.002 ( -0.460 0.000 0.078) 0.467 3.040 ( -0.492 0.000 2.453) 2.502 3.051 ( 0.269 0.000 -1.151) 1.182 3.079 ( 0.444 0.000 -0.010) 0.444 3.114 ( 1.093 0.000 0.266) 1.125 3.141 ( -0.259 0.000 -0.357) 0.441 3.154 ( -0.013 0.000 -0.457) 0.457 3.239 ( -0.453 0.000 0.766) 0.890 3.250 ( -0.023 0.000 0.579) 0.580 3.281 ( 1.461 0.000 1.775) 2.298 3.300 ( -0.128 0.000 -2.359) 2.363 3.330 ( 0.180 0.000 -2.753) 2.759 3.333 ( 0.497 0.000 0.935) 1.059 3.360 ( -0.479 0.000 1.710) 1.776 3.362 ( 0.925 0.000 1.639) 1.883 3.409 ( 1.083 0.000 -1.074) 1.525 3.425 ( 2.719 0.000 1.137) 2.947 3.469 ( -0.038 0.000 -2.165) 2.165 3.476 ( -0.555 0.000 -1.202) 1.324 3.505 ( -0.482 0.000 1.101) 1.202 3.519 ( -0.404 0.000 1.526) 1.579 3.546 ( 0.600 0.000 -0.756) 0.965 3.569 ( -0.485 0.000 2.681) 2.725 3.585 ( 0.262 0.000 -0.516) 0.579 3.590 ( 0.169 0.000 0.413) 0.446 3.625 ( 0.353 0.000 -1.468) 1.510 3.631 ( 0.519 0.000 0.280) 0.590 3.678 ( -1.035 0.000 3.351) 3.507 3.741 ( -0.698 0.000 0.295) 0.757 3.749 ( -0.977 0.000 0.444) 1.073 3.808 ( -0.028 0.000 -1.472) 1.472 3.825 ( 1.290 0.000 -1.254) 1.799 3.862 ( 0.873 0.000 -2.069) 2.246 3.896 ( -0.294 0.000 0.088) 0.307 3.907 ( -1.722 0.000 -0.122) 1.727 3.918 ( 0.534 0.000 0.022) 0.535 4.017 ( 1.018 0.000 0.940) 1.385 4.031 ( 0.165 0.000 1.580) 1.589 4.036 ( -0.067 0.000 0.637) 0.640 4.079 ( 0.321 0.000 -1.134) 1.178 4.094 ( 0.607 0.000 -0.551) 0.820 4.136 ( -1.190 0.000 1.020) 1.567 4.154 ( 0.119 0.000 0.826) 0.835 4.168 ( 0.326 0.000 -0.394) 0.511 4.174 ( -0.233 0.000 -0.733) 0.769 4.202 ( 0.455 0.000 0.357) 0.578 4.213 ( -0.043 0.000 -0.868) 0.869 4.221 ( 1.483 0.000 0.406) 1.537 4.250 ( 0.448 0.000 -0.354) 0.571 4.293 ( -1.238 0.000 0.214) 1.256 4.298 ( 0.172 0.000 -0.124) 0.212 4.324 ( -1.466 0.000 1.577) 2.153 4.356 ( -1.568 0.000 0.437) 1.628 4.374 ( -0.037 0.000 -1.237) 1.238 4.400 ( -0.206 0.000 -0.642) 0.674 4.411 ( -0.491 0.000 -0.261) 0.556 4.443 ( 0.561 0.000 -0.459) 0.725 4.450 ( 2.660 0.000 0.837) 2.789 4.475 ( 2.362 0.000 -1.596) 2.851 4.512 ( -0.906 0.000 -0.904) 1.280 4.527 ( 0.516 0.000 2.584) 2.635 4.567 ( -0.915 0.000 0.442) 1.016 4.571 ( -0.080 0.000 0.356) 0.365 4.592 ( -0.837 0.000 -1.213) 1.474 4.651 ( -2.327 0.000 1.771) 2.924 4.724 ( -0.078 0.000 0.574) 0.579 4.742 ( 0.417 0.000 0.777) 0.882 4.763 ( 4.001 0.000 5.721) 6.981 4.793 ( 0.394 0.000 -0.531) 0.661 4.877 ( 0.812 0.000 5.091) 5.156 4.923 ( -0.399 0.000 -0.852) 0.941 4.998 ( -2.483 0.000 -3.633) 4.400 5.020 ( -0.306 0.000 0.139) 0.336 5.069 ( 0.313 0.000 1.537) 1.568 5.124 ( 0.729 0.000 -0.406) 0.834 5.219 ( 1.634 0.000 -3.087) 3.493 5.252 ( 1.435 0.000 -0.919) 1.704 5.373 ( 0.774 0.000 5.629) 5.682 5.404 ( -1.540 0.000 -0.314) 1.572 5.425 ( -1.936 0.000 -0.924) 2.145 5.451 ( 0.750 0.000 -0.053) 0.752 5.507 ( 3.053 0.000 -0.776) 3.150 5.518 ( 1.713 0.000 -0.838) 1.907 5.572 ( 0.926 0.000 -0.863) 1.266 5.578 ( -0.975 0.000 -0.998) 1.395 5.597 ( -0.345 0.000 -0.158) 0.380 5.608 ( -0.747 0.000 0.829) 1.115 5.638 ( -0.140 0.000 3.841) 3.843 5.758 ( 0.874 0.000 -0.105) 0.880 5.847 ( -1.334 0.000 0.404) 1.394 5.874 ( -1.287 0.000 -2.380) 2.706 5.939 ( -0.091 0.000 0.040) 0.100 5.941 ( -0.690 0.000 -3.331) 3.402 6.205 ( -0.488 0.000 1.363) 1.448 6.279 ( 0.429 0.000 1.148) 1.226 12.123 ( -0.636 0.000 -1.688) 1.804 12.156 ( -0.669 0.000 -1.876) 1.992 12.441 ( 0.473 0.000 4.070) 4.098 12.513 ( 8.026 0.000 13.236) 15.479 12.657 ( -1.937 0.000 3.084) 3.642 12.881 ( 1.525 0.000 -8.255) 8.395 13.229 ( 0.198 0.000 2.188) 2.196 13.268 ( 0.807 0.000 0.030) 0.807 14.027 ( -0.191 0.000 0.109) 0.220 14.034 ( -0.093 0.000 0.075) 0.120 14.273 ( 0.030 0.000 0.747) 0.748 14.284 ( -0.047 0.000 0.066) 0.081 14.592 ( -0.419 0.000 0.133) 0.439 14.618 ( 0.105 0.000 -0.388) 0.402 15.661 ( -0.470 0.000 0.301) 0.558 15.687 ( 0.026 0.000 -0.469) 0.469 17.897 ( -0.867 0.000 0.564) 1.035 17.964 ( 1.124 0.000 -2.748) 2.969 18.153 ( -3.206 0.000 3.451) 4.710 18.472 ( 3.703 0.000 -3.614) 5.175 36.551 ( -0.122 0.000 0.185) 0.222 36.551 ( -0.085 0.000 0.118) 0.146 36.819 ( -0.113 0.000 0.244) 0.269 36.832 ( 0.005 0.000 -0.284) 0.284 ======================= Grid point 27 (15/28) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 1.159 6.714 8.497) 10.892 0.445 ( -2.131 2.411 9.809) 10.323 0.602 ( 1.597 -2.371 6.169) 6.799 0.699 ( 3.102 -7.462 0.616) 8.104 0.764 ( -2.553 8.841 5.611) 10.778 0.822 ( 2.758 3.477 1.742) 4.767 0.866 ( 0.544 3.460 1.803) 3.940 0.887 ( -3.507 1.852 -2.999) 4.972 0.919 ( -1.115 1.914 0.437) 2.258 0.946 ( 2.482 -3.594 -2.412) 4.990 0.970 ( -0.418 -2.331 -1.487) 2.797 1.030 ( 1.356 -0.250 0.427) 1.444 1.055 ( 0.590 -0.487 -0.107) 0.772 1.083 ( 0.073 -2.461 3.775) 4.507 1.099 ( -0.098 -0.526 -1.136) 1.256 1.123 ( 0.022 -1.600 -0.333) 1.634 1.159 ( 0.510 -0.153 -0.095) 0.541 1.163 ( -0.015 -0.437 -1.519) 1.581 1.325 ( 0.308 0.150 2.812) 2.833 1.335 ( 0.482 -0.821 2.987) 3.135 1.384 ( -0.063 0.826 0.656) 1.057 1.392 ( -0.156 -0.167 1.144) 1.167 1.428 ( 0.701 1.422 1.037) 1.895 1.462 ( 0.043 0.614 0.182) 0.642 1.482 ( 1.385 -0.379 1.757) 2.269 1.503 ( 0.591 -0.276 1.099) 1.278 1.553 ( -1.456 -0.857 0.342) 1.724 1.558 ( -0.977 -0.990 1.149) 1.804 1.570 ( -0.101 0.250 0.639) 0.694 1.582 ( 0.515 -0.999 1.411) 1.804 1.602 ( 0.570 1.153 -0.158) 1.296 1.635 ( 0.095 0.864 -0.186) 0.889 1.644 ( -0.051 -1.435 -1.134) 1.830 1.658 ( 0.245 -1.500 1.760) 2.326 1.680 ( -0.073 0.760 0.232) 0.798 1.694 ( -0.718 0.304 0.911) 1.199 1.715 ( 0.443 0.497 -0.852) 1.081 1.722 ( -0.480 -0.120 -0.140) 0.514 1.739 ( 1.035 0.655 0.822) 1.475 1.759 ( -0.111 -0.593 0.092) 0.611 1.789 ( -0.137 0.270 1.528) 1.558 1.803 ( 0.959 -1.144 1.070) 1.837 1.823 ( -0.129 1.314 -0.728) 1.508 1.852 ( -0.378 -0.872 -0.654) 1.154 1.889 ( -0.334 -0.078 -0.411) 0.535 1.915 ( -0.188 -1.863 -1.889) 2.659 1.946 ( -0.191 0.414 -1.591) 1.655 1.953 ( -0.542 -0.146 -1.102) 1.237 1.985 ( -0.558 0.392 -0.598) 0.907 2.000 ( 0.385 -0.548 -0.533) 0.856 2.031 ( -0.202 1.769 -1.020) 2.052 2.046 ( -0.831 0.010 0.843) 1.184 2.086 ( 0.420 0.009 -1.681) 1.733 2.107 ( 0.200 -1.662 -0.906) 1.904 2.146 ( -1.717 1.061 -3.182) 3.768 2.174 ( -1.815 -0.588 -2.005) 2.768 2.227 ( 0.004 1.319 0.071) 1.321 2.244 ( 0.358 1.042 -0.320) 1.148 2.263 ( 0.423 -0.700 1.517) 1.723 2.265 ( -0.439 -1.716 -0.991) 2.030 2.357 ( -0.145 1.019 -1.957) 2.211 2.371 ( -0.093 -0.084 -3.981) 3.983 2.487 ( -0.045 1.114 0.448) 1.202 2.511 ( -0.082 -0.334 0.980) 1.039 2.561 ( 0.322 1.894 -0.492) 1.983 2.590 ( -0.539 -2.011 0.546) 2.152 2.625 ( -1.045 0.877 -0.847) 1.606 2.631 ( 0.731 2.648 -2.709) 3.858 2.665 ( -0.555 -1.597 -1.150) 2.045 2.724 ( 1.072 -3.245 -2.594) 4.291 2.810 ( -0.726 1.587 0.926) 1.976 2.836 ( -0.158 -0.309 0.410) 0.537 2.965 ( -0.451 0.868 -1.189) 1.540 2.979 ( -0.510 -0.437 -1.271) 1.438 3.056 ( 0.266 0.380 0.192) 0.502 3.059 ( 0.269 0.235 0.390) 0.529 3.089 ( 0.109 0.356 1.304) 1.357 3.119 ( 0.179 -2.035 0.167) 2.049 3.137 ( 0.654 0.420 -0.667) 1.025 3.150 ( 0.347 -0.354 0.253) 0.557 3.241 ( -0.799 0.663 0.341) 1.093 3.249 ( -0.384 -0.481 0.009) 0.616 3.274 ( 0.065 0.851 -0.883) 1.228 3.300 ( -0.109 -1.593 -1.513) 2.200 3.318 ( -0.211 1.394 0.089) 1.413 3.350 ( 0.802 -0.428 1.108) 1.433 3.368 ( 0.304 0.486 1.076) 1.219 3.392 ( -0.316 -1.302 1.263) 1.841 3.410 ( -0.106 0.497 0.017) 0.508 3.439 ( 1.326 -1.869 -0.692) 2.394 3.467 ( 1.070 1.140 -1.293) 2.029 3.484 ( 0.230 0.405 -0.690) 0.833 3.515 ( -0.148 1.431 0.600) 1.559 3.528 ( 0.313 0.228 -0.498) 0.631 3.543 ( -0.304 -1.607 1.118) 1.981 3.555 ( -0.108 -0.874 -0.668) 1.106 3.564 ( 0.431 -0.093 1.114) 1.198 3.584 ( 0.376 -1.728 1.194) 2.134 3.634 ( -0.324 2.937 0.759) 3.050 3.687 ( -0.830 -0.985 0.776) 1.504 3.711 ( 0.649 3.756 -0.998) 3.940 3.719 ( -0.699 -0.074 -1.656) 1.799 3.744 ( 0.345 -0.620 -0.060) 0.712 3.766 ( -0.568 -1.682 -1.188) 2.136 3.838 ( 0.355 1.199 0.449) 1.329 3.870 ( -0.130 -0.914 0.357) 0.990 3.888 ( -0.174 1.103 -0.629) 1.282 3.905 ( 0.160 0.068 0.010) 0.174 3.937 ( 0.160 1.145 -0.222) 1.177 3.985 ( -0.264 -2.680 -0.802) 2.810 4.047 ( 0.708 0.308 1.583) 1.761 4.063 ( 0.704 -0.409 1.511) 1.716 4.083 ( -0.026 0.743 1.104) 1.332 4.109 ( -0.148 -1.144 1.150) 1.629 4.148 ( 0.077 1.797 -0.070) 1.800 4.161 ( 0.053 0.387 0.164) 0.423 4.165 ( -0.283 0.202 -0.119) 0.368 4.180 ( 0.031 0.612 -0.182) 0.640 4.192 ( 0.158 -0.359 -0.102) 0.405 4.205 ( 1.093 -1.303 0.225) 1.716 4.245 ( -0.435 -0.620 0.472) 0.893 4.251 ( -0.365 -0.680 -0.117) 0.781 4.298 ( -0.236 0.992 -0.471) 1.123 4.308 ( -1.051 0.402 -0.180) 1.139 4.330 ( -0.244 1.205 -0.021) 1.230 4.353 ( 0.144 0.674 -0.176) 0.711 4.363 ( -0.068 0.061 -0.294) 0.308 4.382 ( 0.122 1.315 0.306) 1.355 4.401 ( -0.575 -1.075 -0.800) 1.458 4.429 ( -0.893 -1.825 -0.492) 2.090 4.437 ( -0.619 1.240 -0.140) 1.393 4.475 ( 0.175 -1.783 -0.265) 1.811 4.517 ( -0.093 1.541 0.685) 1.689 4.548 ( -0.265 -0.724 1.479) 1.667 4.567 ( 0.671 0.569 0.277) 0.922 4.568 ( -0.364 0.278 0.278) 0.535 4.603 ( 0.000 1.294 -0.684) 1.464 4.635 ( -0.532 -1.062 -0.323) 1.231 4.712 ( -0.854 -0.089 1.197) 1.473 4.734 ( -0.499 -1.220 -0.524) 1.419 4.775 ( 0.754 -0.668 3.492) 3.634 4.809 ( -1.149 -2.743 2.392) 3.816 4.834 ( -0.310 1.762 -2.952) 3.452 4.878 ( -0.545 -1.902 -3.861) 4.339 5.028 ( 0.576 0.700 1.499) 1.752 5.045 ( 0.343 -0.690 0.787) 1.101 5.125 ( 0.632 0.745 -0.172) 0.992 5.134 ( 0.718 0.454 -0.261) 0.889 5.226 ( -0.297 1.791 -2.183) 2.840 5.249 ( -0.806 -0.281 -1.662) 1.868 5.382 ( -0.527 0.590 -0.835) 1.150 5.388 ( -0.483 -0.103 -0.868) 0.998 5.449 ( -0.269 1.749 2.619) 3.161 5.482 ( 2.203 -0.557 0.869) 2.433 5.529 ( -0.845 -0.069 -0.683) 1.089 5.536 ( -0.458 -0.601 0.175) 0.775 5.557 ( 0.747 -0.124 -0.981) 1.239 5.569 ( 1.646 -0.743 -0.247) 1.823 5.578 ( -1.407 0.545 -0.125) 1.514 5.588 ( -0.704 -0.218 -0.082) 0.741 5.724 ( 0.559 0.728 2.531) 2.692 5.755 ( 0.237 -1.480 1.010) 1.807 5.834 ( 0.127 0.621 -2.320) 2.405 5.839 ( -0.379 0.169 -1.714) 1.763 5.906 ( 1.477 -0.318 -0.468) 1.582 5.912 ( -0.405 -0.794 -0.821) 1.212 6.261 ( 0.918 1.403 2.965) 3.407 6.290 ( 0.477 -0.991 1.743) 2.061 12.098 ( -0.385 0.107 -2.043) 2.082 12.105 ( -0.981 -0.373 -2.578) 2.783 12.514 ( -0.424 2.129 3.713) 4.301 12.594 ( -1.176 -5.574 3.140) 6.504 12.785 ( 2.003 2.787 1.142) 3.617 12.844 ( 5.868 -2.958 1.211) 6.682 13.251 ( -0.776 0.781 1.231) 1.652 13.271 ( -0.251 -0.802 0.283) 0.886 14.030 ( 0.186 0.107 0.274) 0.348 14.033 ( 0.190 -0.139 0.205) 0.312 14.279 ( 0.090 0.061 0.702) 0.711 14.285 ( 0.146 -0.306 0.319) 0.466 14.594 ( -0.184 0.570 -0.150) 0.618 14.606 ( -0.072 -0.519 -0.548) 0.758 15.665 ( -0.120 0.547 0.037) 0.562 15.677 ( 0.077 -0.514 -0.380) 0.644 17.913 ( 0.054 1.942 0.104) 1.946 17.954 ( 1.265 -1.468 -1.638) 2.537 18.231 ( -1.211 5.062 -1.640) 5.457 18.306 ( -4.680 -2.367 -3.201) 6.144 36.553 ( 0.042 0.016 0.299) 0.303 36.553 ( 0.060 -0.009 0.280) 0.287 36.819 ( -0.174 0.212 -0.096) 0.291 36.825 ( -0.066 -0.279 -0.355) 0.456 ======================= Grid point 28 (16/28) ======================= q-point: ( 0.17 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 1.637 2.609 8.344) 8.894 0.522 ( 1.369 0.259 7.130) 7.264 0.661 ( 3.508 2.670 -1.589) 4.686 0.716 ( -2.374 2.985 -1.816) 4.225 0.768 ( 2.797 -3.361 1.520) 4.630 0.778 ( -2.471 -0.905 -3.716) 4.553 0.869 ( 0.605 3.312 -2.052) 3.943 0.886 ( 1.970 2.885 -1.301) 3.728 0.934 ( -1.384 -1.274 -0.218) 1.893 0.966 ( 0.078 1.718 2.409) 2.959 0.998 ( 1.482 -1.324 1.857) 2.720 1.019 ( -1.634 0.311 -0.669) 1.793 1.047 ( -1.102 -0.350 1.135) 1.620 1.105 ( 0.922 -1.293 1.324) 2.067 1.117 ( 0.736 0.343 1.832) 2.004 1.133 ( 0.652 -1.149 -0.494) 1.410 1.153 ( 0.911 0.404 -0.651) 1.190 1.192 ( 0.510 -2.835 1.589) 3.290 1.372 ( 1.009 0.853 1.868) 2.288 1.383 ( 1.397 0.351 1.580) 2.138 1.393 ( -0.215 -0.531 1.938) 2.021 1.399 ( 0.068 -0.641 1.591) 1.717 1.446 ( 0.500 1.292 0.311) 1.420 1.457 ( -0.146 0.986 -0.927) 1.361 1.507 ( -1.244 -0.661 -0.204) 1.423 1.515 ( 0.001 -1.587 0.438) 1.646 1.548 ( 0.424 0.839 1.757) 1.993 1.568 ( -1.104 1.070 0.389) 1.586 1.576 ( 1.217 -1.207 1.817) 2.498 1.597 ( -0.321 -1.205 0.434) 1.320 1.623 ( 1.124 -0.751 0.232) 1.371 1.635 ( 0.184 -1.475 0.181) 1.497 1.643 ( 0.464 1.170 1.015) 1.616 1.664 ( -0.435 -0.612 -0.963) 1.221 1.672 ( -0.564 1.006 0.061) 1.155 1.685 ( -1.491 -0.228 0.677) 1.653 1.699 ( -1.181 -0.412 -0.858) 1.517 1.708 ( -1.409 -1.361 1.487) 2.460 1.744 ( -0.492 1.011 0.745) 1.349 1.760 ( -0.051 0.817 0.260) 0.859 1.787 ( -0.531 -0.302 -0.668) 0.905 1.799 ( -1.589 -0.265 -1.614) 2.280 1.810 ( -0.710 1.111 -0.781) 1.533 1.837 ( -0.961 0.178 -0.481) 1.089 1.870 ( -0.376 -1.142 -1.383) 1.833 1.885 ( -0.339 -1.500 -2.342) 2.802 1.933 ( 0.345 0.041 -1.217) 1.265 1.939 ( 0.612 -0.586 -0.710) 1.105 1.977 ( 0.429 1.596 0.022) 1.653 2.007 ( 0.983 -0.832 0.362) 1.337 2.030 ( 0.413 1.881 0.642) 2.030 2.042 ( -0.608 -0.012 -0.398) 0.726 2.070 ( -1.659 -1.882 -2.148) 3.303 2.078 ( -0.247 -1.278 0.220) 1.320 2.100 ( -0.976 2.711 -0.399) 2.909 2.139 ( -0.733 -0.569 -0.146) 0.939 2.220 ( -0.133 0.490 -0.695) 0.861 2.242 ( -0.441 -1.662 -0.814) 1.903 2.258 ( 0.039 1.887 1.177) 2.225 2.288 ( 0.236 -0.777 0.947) 1.248 2.325 ( -0.075 0.375 -2.518) 2.547 2.336 ( -0.215 -0.251 -2.003) 2.030 2.496 ( -0.131 1.489 1.057) 1.831 2.519 ( -0.236 0.044 0.660) 0.702 2.562 ( 0.283 1.297 -0.203) 1.343 2.594 ( -0.086 -1.349 0.858) 1.601 2.606 ( 0.009 -0.139 -0.251) 0.288 2.622 ( 0.564 1.110 -1.909) 2.280 2.646 ( 0.218 0.434 -1.164) 1.261 2.724 ( 1.407 -3.140 -1.654) 3.818 2.802 ( -0.907 1.411 0.556) 1.767 2.833 ( -0.397 -0.679 -0.022) 0.786 2.950 ( -0.452 0.600 -0.170) 0.770 2.962 ( -0.465 -0.211 -0.350) 0.619 3.058 ( 0.166 0.491 -0.343) 0.622 3.066 ( 0.530 0.013 -0.223) 0.575 3.110 ( 0.269 0.004 1.469) 1.494 3.127 ( 0.525 -1.061 0.109) 1.189 3.136 ( 0.128 0.705 -0.443) 0.843 3.161 ( 0.382 -0.477 0.111) 0.621 3.232 ( -0.538 0.068 0.312) 0.626 3.240 ( -0.514 -0.516 -0.046) 0.730 3.271 ( 0.266 0.164 -0.387) 0.497 3.282 ( 0.079 -0.901 -1.347) 1.622 3.317 ( -0.100 1.642 0.258) 1.665 3.365 ( -0.152 -2.506 0.204) 2.519 3.383 ( 0.669 1.108 0.340) 1.338 3.396 ( -0.304 0.093 0.956) 1.008 3.407 ( -0.168 1.249 0.054) 1.262 3.445 ( 0.667 -0.711 -1.133) 1.495 3.465 ( -0.264 1.231 -0.345) 1.306 3.478 ( 0.437 -0.076 -1.376) 1.446 3.517 ( -0.226 0.346 0.420) 0.589 3.529 ( 0.362 -0.302 -0.424) 0.634 3.540 ( -0.253 -1.831 -0.280) 1.870 3.547 ( -0.258 -1.076 -0.500) 1.214 3.585 ( -0.039 0.789 2.092) 2.236 3.609 ( -0.080 -1.441 1.834) 2.334 3.639 ( -0.146 2.109 0.833) 2.273 3.679 ( -0.595 -1.741 -0.332) 1.870 3.691 ( -0.209 1.935 -0.437) 1.995 3.712 ( 0.778 3.766 -0.943) 3.959 3.746 ( -0.138 0.630 -0.213) 0.679 3.760 ( 1.109 -3.124 -0.926) 3.442 3.851 ( 0.184 1.049 0.772) 1.316 3.867 ( -0.187 1.492 -0.650) 1.638 3.881 ( -0.403 -0.444 0.535) 0.803 3.911 ( 0.248 -1.231 0.428) 1.327 3.942 ( 0.663 -0.183 -0.122) 0.698 3.968 ( -0.263 -2.145 -1.560) 2.665 4.067 ( -0.015 1.254 0.377) 1.309 4.070 ( -0.011 0.800 0.170) 0.818 4.103 ( 0.179 0.831 1.376) 1.617 4.124 ( 0.195 -1.254 1.415) 1.901 4.150 ( 0.173 0.829 0.251) 0.883 4.158 ( -0.388 0.299 0.015) 0.490 4.160 ( -0.064 -0.195 -0.376) 0.429 4.173 ( -0.286 0.546 -0.584) 0.849 4.195 ( -0.473 -0.727 0.003) 0.868 4.212 ( -0.884 -1.601 -1.360) 2.279 4.244 ( 0.187 -0.671 -0.187) 0.721 4.250 ( 1.309 -0.816 1.035) 1.857 4.281 ( -0.634 0.630 0.360) 0.964 4.293 ( -0.565 -0.256 0.012) 0.621 4.336 ( -0.426 2.119 0.466) 2.211 4.357 ( 0.357 1.096 -0.180) 1.167 4.366 ( 0.178 -0.559 1.220) 1.354 4.374 ( -0.768 0.218 -0.567) 0.979 4.396 ( 0.325 -0.147 -0.161) 0.391 4.412 ( -0.514 0.173 0.036) 0.544 4.427 ( -0.177 1.614 0.190) 1.635 4.474 ( 0.461 -1.587 -0.573) 1.749 4.526 ( -0.081 0.519 1.446) 1.539 4.551 ( -0.698 -0.598 1.094) 1.429 4.567 ( -0.104 0.716 0.415) 0.834 4.584 ( 0.281 0.573 0.046) 0.640 4.593 ( -0.099 -0.230 -0.755) 0.795 4.627 ( -0.053 -1.299 -0.563) 1.416 4.715 ( -0.345 -0.304 0.667) 0.810 4.725 ( -0.415 -1.180 1.579) 2.014 4.786 ( -0.609 0.740 -1.398) 1.695 4.813 ( 0.146 -1.509 1.556) 2.172 4.839 ( 0.145 -0.215 -1.931) 1.949 4.851 ( 1.091 -0.912 1.121) 1.811 5.039 ( 0.104 0.017 0.168) 0.198 5.047 ( -0.529 -0.657 0.358) 0.916 5.128 ( -0.578 0.743 -0.109) 0.947 5.130 ( -0.981 0.722 -0.125) 1.225 5.201 ( -0.375 1.233 -1.096) 1.692 5.218 ( -0.718 -0.036 -1.059) 1.279 5.378 ( 0.420 0.370 0.077) 0.565 5.382 ( 0.470 0.063 -0.092) 0.483 5.431 ( -2.949 3.120 0.860) 4.378 5.502 ( -1.951 -2.570 -0.852) 3.337 5.523 ( -0.212 0.291 -0.452) 0.578 5.533 ( 0.791 -0.266 1.119) 1.396 5.547 ( -0.190 0.427 -0.909) 1.023 5.563 ( -0.198 -0.570 -0.157) 0.623 5.581 ( 1.109 1.253 0.216) 1.687 5.602 ( 1.520 -0.467 0.277) 1.614 5.731 ( -1.479 -0.009 0.969) 1.768 5.754 ( -1.240 -1.425 0.769) 2.039 5.817 ( 0.306 0.411 -1.592) 1.673 5.821 ( 0.253 0.007 -1.396) 1.418 5.901 ( -0.197 1.252 -0.366) 1.320 5.937 ( 1.833 -1.948 -0.555) 2.731 6.304 ( 0.992 0.302 1.312) 1.672 6.307 ( 0.489 0.151 0.491) 0.709 12.071 ( -0.463 0.379 -1.013) 1.176 12.082 ( 0.122 -0.579 -0.849) 1.035 12.540 ( -0.625 0.485 3.267) 3.361 12.579 ( -1.558 -3.307 0.278) 3.666 12.815 ( -0.264 4.520 0.735) 4.587 12.904 ( 1.398 -3.832 -2.514) 4.792 13.240 ( -1.762 0.806 1.159) 2.258 13.258 ( -1.310 -0.680 0.110) 1.479 14.038 ( 0.367 0.090 0.109) 0.393 14.040 ( 0.412 -0.095 -0.014) 0.423 14.288 ( 0.210 0.058 0.377) 0.435 14.291 ( 0.261 -0.160 0.156) 0.343 14.591 ( -0.112 0.421 0.091) 0.444 14.600 ( -0.015 -0.403 -0.392) 0.562 15.666 ( 0.102 0.462 0.130) 0.491 15.676 ( 0.273 -0.454 -0.321) 0.619 17.920 ( 0.594 2.077 0.007) 2.161 17.960 ( 1.514 -1.154 -1.858) 2.660 18.201 ( -1.848 2.227 2.070) 3.558 18.236 ( -1.445 -0.804 -0.451) 1.714 36.557 ( 0.165 0.024 0.160) 0.232 36.558 ( 0.177 -0.014 0.158) 0.237 36.816 ( -0.095 0.217 0.026) 0.238 36.821 ( 0.026 -0.247 -0.212) 0.327 ======================= Grid point 29 (17/28) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -1.390 3.274 0.697) 3.625 0.610 ( 1.477 -0.258 0.586) 1.610 0.672 ( 0.344 0.855 1.043) 1.392 0.688 ( 2.305 0.068 -0.776) 2.434 0.757 ( 1.263 2.334 -0.401) 2.684 0.823 ( 0.324 -0.471 2.022) 2.101 0.864 ( -0.333 4.239 0.834) 4.333 0.889 ( 0.234 -0.939 -3.724) 3.848 0.916 ( 1.587 -2.503 -1.185) 3.192 0.933 ( -3.172 0.699 0.144) 3.251 0.989 ( -0.331 -1.400 -3.726) 3.994 1.025 ( -0.230 1.466 2.682) 3.065 1.035 ( -1.102 0.224 -1.464) 1.846 1.119 ( 0.229 -1.324 -0.649) 1.492 1.135 ( 0.402 0.145 -0.949) 1.040 1.148 ( 0.869 -0.885 -0.862) 1.511 1.165 ( 0.782 0.166 -0.243) 0.836 1.180 ( -0.392 -1.133 -2.169) 2.479 1.378 ( 0.481 0.234 -0.865) 1.017 1.386 ( -0.165 -0.464 -0.860) 0.991 1.411 ( -0.042 0.691 -0.225) 0.728 1.426 ( -0.681 -0.523 -0.949) 1.280 1.431 ( 0.129 0.829 -0.563) 1.010 1.450 ( -0.156 -0.216 -0.430) 0.506 1.472 ( -0.664 1.657 -0.964) 2.029 1.520 ( -0.011 -2.240 -0.331) 2.264 1.544 ( -1.278 1.253 0.114) 1.794 1.561 ( -0.726 1.486 0.309) 1.682 1.574 ( -0.937 -1.237 -0.767) 1.731 1.598 ( -0.014 -1.284 -0.871) 1.552 1.627 ( 0.550 1.168 -0.820) 1.530 1.640 ( -0.562 -0.446 -0.895) 1.147 1.646 ( -0.778 -0.322 -0.269) 0.884 1.649 ( 0.239 -0.296 -0.240) 0.450 1.666 ( -0.317 -0.812 -0.809) 1.189 1.673 ( -0.482 -0.302 -0.798) 0.980 1.679 ( 0.213 -0.108 0.766) 0.802 1.696 ( -1.977 0.384 -0.432) 2.060 1.726 ( -1.199 -0.857 -1.221) 1.915 1.732 ( -2.435 -1.209 -0.924) 2.872 1.775 ( 0.767 0.651 1.408) 1.731 1.791 ( 0.666 -0.559 0.488) 0.998 1.823 ( 0.148 0.814 2.193) 2.344 1.838 ( 0.094 0.971 2.621) 2.797 1.851 ( -1.016 -1.165 0.287) 1.573 1.875 ( 0.700 -2.487 0.462) 2.625 1.946 ( 1.005 0.474 1.307) 1.715 1.958 ( 0.689 -0.578 1.933) 2.132 1.991 ( 0.609 1.774 -0.017) 1.875 2.009 ( -0.110 0.727 -0.936) 1.191 2.022 ( -0.260 0.155 -0.833) 0.886 2.039 ( -0.148 -2.361 0.721) 2.473 2.061 ( 0.561 1.603 2.994) 3.442 2.096 ( -1.271 0.298 4.529) 4.713 2.107 ( 0.953 0.504 1.081) 1.527 2.135 ( -0.167 -0.167 0.864) 0.895 2.216 ( -0.008 0.477 0.328) 0.579 2.234 ( 0.022 -1.683 -0.049) 1.684 2.257 ( -0.644 1.338 -0.798) 1.685 2.274 ( -0.299 -0.056 -2.092) 2.114 2.317 ( 0.524 0.656 0.063) 0.842 2.337 ( 0.657 -0.825 0.934) 1.408 2.494 ( -0.629 1.606 -0.094) 1.727 2.514 ( -0.263 0.217 -0.601) 0.691 2.565 ( 0.036 0.703 0.064) 0.707 2.596 ( 0.458 0.855 -0.493) 1.088 2.606 ( -0.554 -1.666 -0.699) 1.889 2.623 ( 0.505 -2.055 1.574) 2.637 2.662 ( 1.631 2.877 0.562) 3.355 2.733 ( 1.214 -2.197 -0.881) 2.660 2.797 ( -0.531 0.737 0.899) 1.278 2.826 ( -0.541 -1.227 0.416) 1.404 2.947 ( -0.173 0.563 0.579) 0.826 2.958 ( -0.236 -0.087 0.720) 0.762 3.057 ( 0.208 0.522 -0.397) 0.688 3.070 ( 0.269 -0.402 -0.428) 0.646 3.116 ( 0.255 0.432 -1.090) 1.199 3.131 ( -0.529 1.138 -0.296) 1.289 3.137 ( 0.606 -0.707 -0.184) 0.949 3.160 ( -0.011 -0.888 -0.611) 1.078 3.227 ( -0.591 -0.258 -0.189) 0.672 3.232 ( -0.192 -1.045 0.829) 1.347 3.278 ( 0.456 0.262 0.387) 0.652 3.285 ( 0.500 0.108 0.638) 0.817 3.319 ( -0.096 1.260 0.581) 1.391 3.353 ( -0.334 -2.053 -1.311) 2.458 3.393 ( -0.071 0.100 -0.148) 0.192 3.397 ( -0.107 -0.337 -0.378) 0.518 3.409 ( 1.180 2.542 -0.981) 2.969 3.443 ( 0.470 0.037 -1.026) 1.129 3.448 ( -0.931 2.205 -0.572) 2.461 3.481 ( 0.363 -1.340 0.603) 1.513 3.518 ( -0.271 -0.427 0.387) 0.637 3.527 ( -0.435 -0.185 0.023) 0.473 3.534 ( -0.187 -1.891 -0.291) 1.922 3.540 ( 0.089 -1.183 -0.491) 1.284 3.594 ( -0.705 0.697 0.167) 1.006 3.603 ( -0.476 -0.305 -0.942) 1.099 3.647 ( -0.136 1.294 0.629) 1.445 3.671 ( -0.599 -1.067 1.657) 2.060 3.708 ( 0.857 2.802 1.129) 3.140 3.714 ( 0.476 2.566 -0.677) 2.697 3.740 ( 0.172 0.340 -0.895) 0.972 3.771 ( 0.989 -2.416 -0.615) 2.682 3.853 ( -0.196 0.728 0.060) 0.757 3.861 ( 0.057 1.317 -0.503) 1.411 3.880 ( -0.329 -0.235 0.459) 0.612 3.917 ( 0.183 -2.689 -0.190) 2.702 3.947 ( -0.278 -0.702 -0.806) 1.104 3.955 ( 0.648 -1.275 -0.190) 1.443 4.062 ( -0.227 1.717 -0.529) 1.811 4.070 ( -0.153 0.541 -0.146) 0.581 4.108 ( -0.345 1.284 -0.469) 1.410 4.131 ( -0.247 -0.943 -0.650) 1.172 4.148 ( -0.886 0.025 0.268) 0.926 4.155 ( 0.170 -0.098 -0.209) 0.287 4.161 ( 0.031 0.186 0.206) 0.279 4.166 ( 0.173 -0.016 0.627) 0.651 4.182 ( 0.016 -1.182 -0.615) 1.332 4.188 ( -0.092 -1.699 -0.489) 1.771 4.248 ( -0.158 1.114 0.211) 1.145 4.275 ( 0.163 -0.165 0.277) 0.361 4.283 ( 0.030 -0.558 0.686) 0.885 4.294 ( -0.433 -0.550 1.233) 1.418 4.323 ( -0.312 2.212 0.246) 2.247 4.354 ( -0.250 0.203 -0.598) 0.679 4.371 ( 0.423 0.071 0.482) 0.645 4.380 ( -0.277 -0.144 1.014) 1.061 4.399 ( 0.227 1.382 0.123) 1.406 4.413 ( 0.012 0.434 0.763) 0.877 4.436 ( 0.322 0.718 0.690) 1.047 4.478 ( 0.252 -1.725 -0.375) 1.783 4.539 ( -0.041 0.135 0.830) 0.842 4.551 ( -0.241 0.226 0.051) 0.334 4.561 ( -1.045 0.401 -0.389) 1.185 4.568 ( -0.627 0.705 -0.997) 1.372 4.588 ( 0.580 0.414 -0.151) 0.729 4.637 ( 1.151 -3.103 0.643) 3.372 4.711 ( -0.897 0.307 0.053) 0.949 4.726 ( -1.020 -0.986 -0.212) 1.434 4.778 ( -0.022 0.704 1.188) 1.381 4.812 ( -0.370 -2.373 -0.323) 2.424 4.844 ( 0.458 1.884 1.302) 2.336 4.879 ( 1.108 -1.233 0.181) 1.667 5.039 ( -0.758 -0.126 0.340) 0.840 5.041 ( 0.160 -0.535 -0.317) 0.642 5.097 ( -0.982 1.173 -1.229) 1.962 5.110 ( -1.044 -0.117 -0.966) 1.427 5.194 ( 0.050 1.451 0.454) 1.521 5.216 ( 0.075 0.094 1.640) 1.644 5.388 ( -1.579 2.802 -0.113) 3.218 5.395 ( 0.585 0.378 1.114) 1.314 5.404 ( 0.764 -0.372 1.157) 1.436 5.454 ( -1.628 -2.694 -1.786) 3.619 5.501 ( -0.862 1.043 -0.534) 1.454 5.517 ( -0.749 -0.518 -1.486) 1.743 5.567 ( 1.144 0.619 0.373) 1.353 5.582 ( 1.426 0.022 0.409) 1.484 5.594 ( 0.079 1.823 0.082) 1.827 5.629 ( 0.768 0.375 0.600) 1.044 5.708 ( -1.208 -1.238 -0.541) 1.812 5.728 ( -1.840 -2.209 -0.660) 2.950 5.820 ( 0.472 0.241 1.375) 1.473 5.828 ( 0.694 -0.385 1.281) 1.507 5.895 ( 0.048 2.476 -0.509) 2.528 5.948 ( 0.585 -2.257 -1.053) 2.558 6.304 ( 0.094 1.053 -1.339) 1.707 6.325 ( 0.635 -0.846 -0.919) 1.401 12.069 ( 0.246 0.742 1.108) 1.356 12.088 ( 0.515 -0.909 0.991) 1.440 12.550 ( -1.871 -0.224 1.672) 2.520 12.554 ( -1.681 -0.555 -0.394) 1.813 12.789 ( -0.515 3.727 -3.239) 4.965 12.869 ( 0.540 -3.493 -5.470) 6.513 13.225 ( -1.454 0.725 1.370) 2.125 13.239 ( -1.126 -0.557 0.582) 1.384 14.043 ( 0.231 0.058 -0.221) 0.325 14.044 ( 0.307 -0.091 -0.362) 0.484 14.292 ( 0.061 0.109 -0.185) 0.224 14.294 ( 0.159 -0.106 -0.293) 0.350 14.593 ( -0.016 0.281 0.483) 0.559 14.600 ( 0.162 -0.300 0.045) 0.343 15.670 ( 0.111 0.398 0.256) 0.486 15.679 ( 0.327 -0.402 -0.142) 0.537 17.930 ( 0.565 1.971 -0.083) 2.052 17.966 ( 1.413 -1.035 -1.773) 2.492 18.209 ( -1.383 0.757 3.999) 4.299 18.232 ( -0.141 -0.906 1.587) 1.833 36.560 ( 0.091 0.040 -0.127) 0.161 36.560 ( 0.092 -0.012 -0.120) 0.152 36.816 ( -0.016 0.222 0.309) 0.381 36.822 ( 0.124 -0.230 0.087) 0.276 ======================= Grid point 30 (18/28) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -4.094 4.737 -2.662) 6.803 0.571 ( -2.787 -1.070 -3.774) 4.812 0.662 ( -5.146 2.775 -12.064) 13.406 0.709 ( 0.618 2.922 0.543) 3.036 0.750 ( 2.625 -2.069 -1.850) 3.820 0.810 ( -1.222 -3.861 -3.797) 5.552 0.845 ( 0.723 1.244 -4.165) 4.406 0.868 ( -1.100 -0.250 1.544) 1.912 0.888 ( -0.275 -0.189 -0.375) 0.502 0.908 ( -0.340 2.980 0.590) 3.057 0.974 ( 0.552 -0.775 1.945) 2.166 1.031 ( 1.436 -1.656 1.189) 2.493 1.059 ( 0.402 2.095 3.061) 3.732 1.111 ( -0.517 -2.476 -0.311) 2.549 1.119 ( -0.551 0.992 -0.847) 1.416 1.134 ( 0.488 -0.165 -1.599) 1.680 1.172 ( 0.304 0.034 -0.578) 0.654 1.179 ( 0.487 -0.887 -0.170) 1.026 1.362 ( -1.532 0.588 -0.993) 1.918 1.375 ( -0.841 -0.175 -1.286) 1.547 1.392 ( -0.580 0.710 -0.837) 1.241 1.398 ( 0.090 -0.193 -0.723) 0.754 1.428 ( -0.603 0.915 -1.417) 1.791 1.439 ( 0.583 -0.357 -0.700) 0.979 1.467 ( 0.540 1.396 -0.684) 1.646 1.503 ( -0.531 -1.349 -2.415) 2.817 1.534 ( -0.164 0.802 -0.028) 0.819 1.541 ( -0.593 0.120 -0.055) 0.607 1.571 ( 0.013 -0.284 0.283) 0.401 1.589 ( -0.622 -1.194 0.984) 1.667 1.618 ( -0.664 0.564 -1.071) 1.381 1.626 ( 0.454 0.445 -0.259) 0.686 1.632 ( -0.260 -0.367 0.003) 0.450 1.648 ( 0.171 -0.122 -0.488) 0.531 1.652 ( -0.622 0.873 -0.838) 1.361 1.658 ( -0.280 0.685 0.046) 0.741 1.676 ( -0.996 -0.321 -0.416) 1.127 1.680 ( 0.924 -0.387 -0.084) 1.006 1.700 ( 0.558 -0.850 -0.077) 1.020 1.720 ( -0.459 -2.882 -0.008) 2.918 1.766 ( 0.017 0.229 -3.346) 3.354 1.782 ( -0.055 -0.832 -2.581) 2.712 1.821 ( -0.489 0.769 0.541) 1.060 1.846 ( -0.286 -1.303 0.245) 1.356 1.879 ( -0.067 0.860 2.782) 2.913 1.910 ( 0.775 -2.148 2.131) 3.124 1.971 ( 0.323 0.538 1.201) 1.355 1.983 ( 0.195 -0.222 1.197) 1.233 1.999 ( 0.462 0.884 0.049) 0.999 2.018 ( 0.323 0.352 0.827) 0.956 2.039 ( 0.386 0.352 1.818) 1.891 2.053 ( 0.041 -1.925 2.225) 2.943 2.084 ( 0.160 2.319 0.126) 2.327 2.125 ( 0.405 -0.223 -0.185) 0.498 2.136 ( 0.174 1.110 4.865) 4.994 2.165 ( 0.332 -0.955 3.924) 4.052 2.218 ( 0.039 0.732 -0.881) 1.146 2.232 ( 0.347 -1.054 -1.226) 1.654 2.245 ( -0.086 0.705 1.288) 1.471 2.260 ( 0.135 -0.597 0.158) 0.632 2.337 ( 0.769 1.428 0.936) 1.873 2.361 ( 1.073 -0.658 0.796) 1.490 2.484 ( -0.318 1.461 0.161) 1.504 2.504 ( -0.109 0.174 -0.461) 0.504 2.568 ( 0.105 0.312 0.570) 0.658 2.596 ( -1.072 -1.982 1.423) 2.665 2.600 ( 1.107 1.648 -0.960) 2.205 2.646 ( 0.465 -2.134 1.005) 2.404 2.695 ( 1.013 2.393 1.032) 2.796 2.744 ( 0.797 -0.840 -0.296) 1.195 2.798 ( -0.222 0.288 0.102) 0.378 2.823 ( -0.615 -1.930 0.707) 2.145 2.960 ( 0.417 0.552 1.622) 1.764 2.970 ( 0.213 -0.071 1.787) 1.801 3.053 ( -0.075 0.285 -0.892) 0.939 3.064 ( -0.166 -0.641 -0.822) 1.056 3.106 ( -0.218 1.726 -1.053) 2.033 3.112 ( -0.043 0.733 -1.218) 1.422 3.142 ( 0.421 -0.777 -0.658) 1.102 3.151 ( -0.028 -1.990 -1.092) 2.270 3.224 ( -0.265 0.596 1.193) 1.360 3.243 ( -0.011 -1.055 1.246) 1.633 3.285 ( 0.054 0.755 0.052) 0.759 3.301 ( 0.215 0.014 0.805) 0.833 3.327 ( -0.228 0.311 0.284) 0.479 3.335 ( 0.178 -0.343 -0.550) 0.673 3.381 ( -0.174 -0.239 -1.395) 1.425 3.386 ( -0.385 -0.649 -0.465) 0.886 3.411 ( 0.008 2.189 -1.967) 2.942 3.424 ( 1.006 1.347 -2.799) 3.265 3.454 ( 0.313 1.071 1.455) 1.833 3.497 ( 0.666 -1.331 0.480) 1.564 3.510 ( -0.961 -1.118 0.078) 1.477 3.518 ( -0.711 -1.481 0.023) 1.642 3.532 ( 0.080 -0.344 0.006) 0.353 3.537 ( 0.125 -0.562 -0.304) 0.651 3.575 ( -0.341 0.433 -0.884) 1.042 3.585 ( -0.677 -0.343 -0.660) 1.006 3.650 ( -0.146 1.938 0.273) 1.962 3.682 ( -0.637 -0.175 1.927) 2.037 3.706 ( 0.555 2.622 -1.876) 3.272 3.727 ( 0.126 1.182 -0.559) 1.314 3.744 ( 0.065 -0.528 1.890) 1.963 3.780 ( 0.452 -1.068 0.199) 1.177 3.849 ( -0.142 1.040 -0.776) 1.305 3.860 ( 0.297 -0.227 0.308) 0.485 3.881 ( 0.112 0.297 0.305) 0.440 3.912 ( 0.304 -2.334 -1.308) 2.693 3.938 ( -0.507 -0.164 0.396) 0.664 3.964 ( 0.388 -1.862 0.065) 1.903 4.047 ( -0.064 1.171 -2.019) 2.335 4.060 ( -0.273 0.103 -1.349) 1.380 4.091 ( -0.520 0.846 -0.341) 1.050 4.116 ( -0.445 -0.776 -0.479) 1.015 4.139 ( -0.378 0.245 0.070) 0.455 4.157 ( 0.417 -0.492 -0.228) 0.684 4.166 ( 0.277 0.330 0.163) 0.460 4.175 ( -0.270 -0.650 0.334) 0.780 4.189 ( 0.914 0.133 0.272) 0.963 4.196 ( 0.396 -0.454 0.760) 0.970 4.241 ( -0.555 1.375 -0.224) 1.500 4.263 ( -0.639 0.142 -1.103) 1.282 4.289 ( -0.538 -0.684 0.454) 0.982 4.292 ( -0.137 -0.710 0.412) 0.832 4.337 ( 0.085 1.270 1.402) 1.894 4.356 ( 0.513 0.515 0.600) 0.943 4.381 ( 0.178 -0.281 0.134) 0.358 4.382 ( -0.446 0.084 1.063) 1.156 4.408 ( 0.230 1.605 0.749) 1.786 4.421 ( -0.190 0.230 0.671) 0.734 4.436 ( -0.458 -0.193 -0.501) 0.706 4.465 ( -0.575 -2.044 -0.995) 2.345 4.521 ( -1.373 1.318 -0.679) 2.021 4.531 ( -1.022 0.309 -0.696) 1.274 4.561 ( 1.500 1.510 0.444) 2.174 4.585 ( 1.143 -0.656 1.209) 1.789 4.604 ( 0.454 1.486 0.870) 1.781 4.662 ( 0.231 -3.734 1.058) 3.888 4.684 ( -1.210 0.331 -0.984) 1.594 4.698 ( -1.480 -0.577 -0.560) 1.685 4.786 ( -0.118 -0.073 -0.678) 0.692 4.800 ( -0.338 -1.586 -0.207) 1.634 4.870 ( 0.179 1.410 1.713) 2.226 4.890 ( 0.112 -0.364 0.732) 0.825 5.033 ( -0.232 0.442 0.820) 0.960 5.046 ( 0.926 -0.694 -0.600) 1.304 5.073 ( -0.324 0.692 -1.645) 1.814 5.089 ( -0.049 -0.690 -0.883) 1.122 5.211 ( 0.483 1.949 1.589) 2.560 5.243 ( 0.373 -0.143 2.265) 2.300 5.362 ( -0.527 2.645 -1.070) 2.902 5.421 ( 0.541 -0.453 0.877) 1.125 5.426 ( 0.445 -1.488 -0.743) 1.722 5.438 ( 0.527 -0.810 2.733) 2.898 5.483 ( -0.542 0.964 -0.971) 1.472 5.493 ( -0.136 -0.149 -1.506) 1.520 5.578 ( 0.011 0.839 -0.006) 0.839 5.590 ( -0.686 0.210 0.064) 0.720 5.608 ( 1.189 1.744 0.376) 2.144 5.632 ( -0.846 1.366 -0.003) 1.607 5.689 ( -1.345 -2.383 -1.252) 3.009 5.692 ( 0.638 -2.466 -0.958) 2.721 5.852 ( 0.429 0.446 1.949) 2.045 5.863 ( 0.823 -0.594 2.167) 2.393 5.900 ( 0.764 1.895 1.121) 2.330 5.940 ( 0.122 -1.639 -1.275) 2.080 6.283 ( -0.174 0.910 -2.269) 2.451 6.305 ( -0.773 -0.969 -2.725) 2.994 12.101 ( 0.816 0.626 2.941) 3.115 12.115 ( 0.452 -0.722 2.406) 2.552 12.501 ( -1.868 0.352 -3.447) 3.937 12.505 ( -2.642 0.017 -2.475) 3.620 12.757 ( 0.181 3.506 -2.338) 4.218 12.839 ( 2.262 -3.826 -4.511) 6.333 13.220 ( -0.656 0.636 1.053) 1.394 13.234 ( -0.204 -0.578 0.524) 0.806 14.040 ( -0.069 0.061 -0.412) 0.422 14.042 ( 0.018 -0.098 -0.519) 0.529 14.287 ( -0.252 0.197 -0.414) 0.523 14.291 ( -0.065 -0.148 -0.491) 0.517 14.598 ( -0.080 0.272 0.595) 0.660 14.605 ( 0.227 -0.323 0.293) 0.492 15.673 ( -0.103 0.425 0.299) 0.530 15.683 ( 0.190 -0.426 -0.034) 0.467 17.935 ( 0.035 1.822 -0.099) 1.825 17.969 ( 0.952 -1.104 -1.661) 2.210 18.224 ( -1.930 1.535 4.104) 4.788 18.260 ( 1.000 -1.616 2.657) 3.267 36.558 ( -0.079 0.046 -0.255) 0.271 36.558 ( -0.083 -0.002 -0.260) 0.273 36.820 ( -0.051 0.248 0.431) 0.500 36.826 ( 0.122 -0.246 0.235) 0.361 ======================= Grid point 31 (19/28) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( -7.964 2.709 -4.232) 9.416 0.422 ( -4.153 11.239 -6.673) 13.714 0.478 ( -2.487 -5.331 -3.320) 6.755 0.663 ( -0.752 -6.580 -6.866) 9.540 0.730 ( 0.789 4.707 0.181) 4.776 0.818 ( -1.864 6.811 2.291) 7.424 0.842 ( 0.295 -3.089 1.499) 3.446 0.887 ( 1.689 -0.230 1.961) 2.598 0.914 ( 1.877 2.251 -0.032) 2.931 0.920 ( 0.345 -0.953 2.212) 2.433 1.003 ( 1.575 -2.498 -0.458) 2.988 1.036 ( -2.576 -3.731 -1.167) 4.681 1.068 ( -0.663 0.923 -0.042) 1.137 1.094 ( 0.236 -0.314 -1.502) 1.552 1.125 ( -0.063 0.479 1.377) 1.459 1.135 ( -0.274 -0.610 0.141) 0.684 1.170 ( 0.258 0.381 -0.207) 0.504 1.178 ( 0.178 -0.389 -0.380) 0.573 1.330 ( -1.593 0.884 0.258) 1.840 1.337 ( -1.955 0.330 -0.224) 1.995 1.380 ( -0.414 0.946 -0.178) 1.048 1.391 ( -0.498 -0.443 -0.244) 0.710 1.409 ( 0.093 0.595 -1.004) 1.170 1.434 ( 0.199 -1.370 -1.715) 2.204 1.467 ( -0.349 1.484 -1.349) 2.036 1.479 ( 0.948 0.925 0.027) 1.325 1.536 ( 0.428 -0.655 0.499) 0.928 1.542 ( 0.000 -0.264 0.504) 0.569 1.572 ( -0.304 -0.579 0.412) 0.772 1.592 ( -0.465 -1.050 1.246) 1.695 1.611 ( 0.193 1.084 -0.098) 1.105 1.624 ( -0.377 -0.016 -0.630) 0.734 1.642 ( 0.155 0.378 0.233) 0.470 1.650 ( 0.749 0.519 0.034) 0.911 1.654 ( 0.869 1.709 0.740) 2.055 1.663 ( 0.832 -0.023 0.530) 0.987 1.680 ( 1.102 -2.031 1.084) 2.552 1.696 ( 0.482 -0.498 -0.749) 1.020 1.705 ( 1.272 0.505 -0.347) 1.412 1.720 ( 0.329 -1.434 -0.022) 1.472 1.734 ( 0.855 0.013 -3.070) 3.187 1.757 ( 0.815 -1.120 -2.313) 2.696 1.829 ( 0.366 0.004 0.902) 0.974 1.849 ( 0.265 -1.318 0.292) 1.376 1.893 ( -0.897 1.156 1.842) 2.353 1.935 ( 0.242 -2.508 1.053) 2.731 1.983 ( -0.323 0.552 0.823) 1.042 1.989 ( -0.375 0.431 -0.018) 0.572 2.003 ( -0.392 -0.125 0.703) 0.814 2.018 ( -0.275 -0.424 -0.645) 0.819 2.053 ( -0.627 0.187 0.909) 1.121 2.068 ( 0.702 0.857 -0.613) 1.266 2.078 ( -0.550 0.670 0.031) 0.867 2.116 ( 0.045 -0.699 -2.006) 2.125 2.179 ( 0.239 0.721 2.134) 2.266 2.196 ( 0.105 -0.203 0.761) 0.795 2.218 ( 0.282 0.948 1.396) 1.711 2.239 ( 0.969 -1.029 -0.227) 1.431 2.261 ( 0.100 0.220 0.625) 0.670 2.270 ( 0.313 -0.652 0.667) 0.984 2.354 ( 0.505 2.251 0.388) 2.339 2.386 ( 1.510 -0.548 -0.366) 1.648 2.489 ( 0.247 0.627 0.447) 0.809 2.502 ( 0.047 0.139 -0.082) 0.168 2.574 ( -0.190 1.163 0.084) 1.181 2.597 ( -0.686 -1.501 1.562) 2.273 2.620 ( 1.035 0.509 0.792) 1.399 2.659 ( 0.162 -1.947 0.683) 2.070 2.710 ( 0.201 1.777 -0.687) 1.916 2.750 ( 0.766 -0.339 -1.325) 1.568 2.794 ( -0.386 0.656 0.751) 1.070 2.818 ( -0.471 -2.060 0.553) 2.184 2.986 ( 0.352 0.509 1.332) 1.469 2.996 ( 0.312 -0.025 1.507) 1.540 3.039 ( -0.322 0.504 -0.412) 0.726 3.053 ( -0.023 -0.820 -0.930) 1.240 3.089 ( -0.366 1.281 -0.574) 1.451 3.113 ( 0.920 1.063 -0.647) 1.548 3.130 ( -0.425 -1.691 -1.054) 2.037 3.148 ( 0.728 -1.447 -0.880) 1.843 3.238 ( -0.276 0.885 1.919) 2.131 3.250 ( -0.510 -0.060 0.709) 0.875 3.287 ( 0.088 0.976 0.266) 1.015 3.297 ( -0.271 -0.762 -0.733) 1.092 3.327 ( 0.244 0.974 0.879) 1.334 3.349 ( 0.186 -0.528 0.448) 0.717 3.364 ( -0.314 -0.266 -0.933) 1.020 3.375 ( -0.047 -0.624 -0.821) 1.032 3.384 ( -0.290 1.793 -1.526) 2.372 3.417 ( 1.520 0.286 -2.567) 2.997 3.477 ( 0.182 0.807 1.224) 1.478 3.488 ( -0.439 -0.602 -0.744) 1.053 3.502 ( -0.528 -0.934 -0.386) 1.141 3.514 ( 0.711 -0.502 0.024) 0.870 3.536 ( -0.056 -0.888 0.718) 1.143 3.541 ( 0.319 0.350 0.070) 0.478 3.568 ( -0.267 -0.327 0.163) 0.453 3.572 ( -0.107 -0.564 -0.516) 0.772 3.647 ( -0.190 2.007 -0.269) 2.034 3.687 ( -0.899 0.413 1.722) 1.986 3.698 ( 0.777 2.663 -1.493) 3.150 3.723 ( 0.283 -0.184 -0.539) 0.636 3.759 ( -0.676 -0.335 1.671) 1.833 3.789 ( -0.121 -1.315 0.803) 1.546 3.840 ( 0.056 1.421 -0.582) 1.536 3.868 ( 0.145 -1.114 0.343) 1.175 3.890 ( 0.961 0.674 -0.938) 1.503 3.905 ( 0.464 -1.117 -1.223) 1.720 3.935 ( -0.925 0.584 1.348) 1.736 3.975 ( 0.351 -2.278 0.950) 2.493 4.022 ( 0.098 0.689 -2.018) 2.134 4.038 ( -0.060 -0.693 -1.771) 1.903 4.087 ( -0.387 0.834 0.420) 1.011 4.108 ( -0.399 -0.258 0.296) 0.560 4.137 ( 0.050 0.419 0.133) 0.443 4.164 ( 0.625 -1.134 -0.437) 1.367 4.169 ( -0.252 0.697 0.088) 0.746 4.172 ( 0.312 0.013 0.029) 0.313 4.197 ( -0.745 1.169 0.010) 1.386 4.210 ( 0.772 0.321 0.471) 0.960 4.231 ( -0.412 0.368 -0.496) 0.742 4.246 ( -0.078 -0.508 -0.083) 0.520 4.284 ( -0.013 0.145 0.228) 0.271 4.301 ( 0.609 -0.829 0.371) 1.093 4.343 ( -0.651 1.284 0.987) 1.746 4.368 ( -0.012 -0.448 -0.141) 0.470 4.381 ( -0.398 -0.027 -0.292) 0.494 4.393 ( 0.622 0.138 1.634) 1.753 4.412 ( -0.312 0.166 -0.680) 0.766 4.420 ( -0.321 -0.184 0.541) 0.655 4.436 ( 0.852 0.509 1.034) 1.434 4.453 ( -0.256 -1.174 -0.037) 1.202 4.506 ( 0.220 0.732 -0.128) 0.775 4.516 ( -0.633 -0.342 0.258) 0.764 4.583 ( 0.106 1.709 -0.027) 1.713 4.595 ( -0.419 0.886 -0.219) 1.004 4.637 ( 0.964 0.488 3.059) 3.244 4.639 ( -1.811 0.231 -0.594) 1.920 4.676 ( -0.492 -0.618 0.175) 0.809 4.685 ( 0.783 -2.633 0.061) 2.747 4.768 ( -0.856 0.559 -0.306) 1.067 4.794 ( 0.038 -1.491 -0.529) 1.583 4.883 ( 0.325 2.032 1.232) 2.398 4.911 ( 0.725 -0.369 1.205) 1.454 5.027 ( -1.461 -0.127 -1.455) 2.066 5.037 ( -0.699 -0.823 -0.587) 1.229 5.075 ( 2.054 1.245 -0.649) 2.488 5.099 ( 1.588 -0.953 -0.012) 1.852 5.237 ( 0.692 1.920 1.309) 2.424 5.266 ( 0.221 0.375 0.798) 0.909 5.352 ( 0.408 2.709 -0.277) 2.754 5.425 ( 1.933 -3.028 -2.530) 4.393 5.445 ( -0.907 0.476 0.711) 1.247 5.453 ( -1.304 0.395 1.810) 2.265 5.469 ( 0.238 0.452 -0.930) 1.061 5.491 ( 1.181 -0.717 1.004) 1.708 5.575 ( -0.743 0.304 -0.136) 0.815 5.581 ( -0.002 0.005 0.624) 0.624 5.607 ( -0.962 0.965 -0.722) 1.542 5.630 ( -0.122 1.311 0.758) 1.520 5.652 ( -0.453 -0.013 -1.643) 1.704 5.710 ( 1.562 -2.789 -0.166) 3.201 5.861 ( -0.291 0.772 0.313) 0.882 5.887 ( 0.337 -1.801 -0.149) 1.838 5.929 ( -0.323 0.704 0.573) 0.964 5.940 ( 1.029 -0.062 0.593) 1.189 6.252 ( -1.715 0.193 -2.419) 2.971 6.260 ( -0.204 -0.469 -1.048) 1.166 12.141 ( -0.199 0.214 1.604) 1.630 12.146 ( 0.535 -0.142 2.521) 2.581 12.444 ( -0.420 0.517 -1.813) 1.931 12.447 ( -0.190 0.410 -2.238) 2.283 12.736 ( -0.705 4.576 -1.276) 4.802 12.839 ( 2.149 -4.786 -3.780) 6.467 13.224 ( -0.012 0.811 0.866) 1.187 13.242 ( 0.608 -0.822 0.399) 1.098 14.033 ( -0.272 0.084 -0.277) 0.397 14.036 ( -0.200 -0.126 -0.330) 0.406 14.278 ( -0.420 0.311 -0.098) 0.531 14.284 ( -0.179 -0.254 -0.250) 0.399 14.601 ( -0.223 0.414 0.336) 0.578 14.611 ( 0.142 -0.459 0.123) 0.496 15.672 ( -0.317 0.517 0.224) 0.646 15.684 ( -0.011 -0.502 -0.103) 0.513 17.929 ( -0.571 1.767 -0.103) 1.860 17.963 ( 0.470 -1.233 -1.628) 2.095 18.235 ( -0.857 4.309 2.847) 5.235 18.322 ( 2.592 -3.708 3.264) 5.579 36.553 ( -0.180 0.042 -0.098) 0.209 36.554 ( -0.170 0.011 -0.124) 0.211 36.822 ( -0.145 0.300 0.305) 0.452 36.829 ( 0.035 -0.282 0.103) 0.302 ======================= Grid point 32 (20/28) ======================= q-point: (-0.17 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( -2.427 7.573 9.123) 12.102 0.375 ( -2.442 9.371 7.568) 12.291 0.491 ( 0.636 -6.647 8.079) 10.481 0.633 ( 1.351 -7.159 0.811) 7.330 0.740 ( -2.694 9.562 4.891) 11.073 0.797 ( -0.013 5.115 -0.108) 5.116 0.874 ( 1.473 -1.718 -2.011) 3.027 0.894 ( -0.048 1.053 -0.847) 1.352 0.941 ( 0.355 -1.858 0.009) 1.891 0.967 ( 2.823 2.295 0.621) 3.691 1.005 ( -1.095 -4.709 0.569) 4.868 1.011 ( -2.790 0.490 -2.045) 3.493 1.028 ( 1.896 -2.910 -1.053) 3.629 1.065 ( -0.288 -1.962 -2.097) 2.886 1.119 ( -0.865 0.617 -0.498) 1.174 1.134 ( -0.474 -0.446 0.213) 0.684 1.170 ( 0.032 0.458 -1.186) 1.272 1.176 ( 0.020 -0.234 -0.661) 0.701 1.312 ( -1.188 0.168 1.428) 1.866 1.318 ( -1.199 -0.210 1.459) 1.900 1.378 ( -0.162 1.126 0.573) 1.274 1.385 ( -0.413 -0.150 0.848) 0.956 1.408 ( 0.459 0.614 0.269) 0.812 1.436 ( 0.969 -1.067 0.891) 1.694 1.464 ( 0.237 2.110 0.239) 2.137 1.493 ( 0.530 0.131 -0.014) 0.546 1.550 ( 0.176 -0.471 1.039) 1.154 1.553 ( 0.459 0.034 0.803) 0.926 1.568 ( -0.890 -1.366 0.924) 1.874 1.595 ( -1.257 -1.663 -0.703) 2.200 1.604 ( -0.070 1.307 -0.317) 1.346 1.620 ( 0.771 -0.461 1.339) 1.613 1.642 ( -0.047 0.204 -0.157) 0.262 1.658 ( 0.060 -0.478 -0.528) 0.715 1.672 ( 0.388 1.362 0.062) 1.418 1.687 ( 0.615 1.787 1.352) 2.324 1.699 ( 1.235 -0.907 0.155) 1.540 1.716 ( 0.765 0.577 -0.360) 1.024 1.724 ( 0.791 -0.549 0.134) 0.972 1.738 ( 1.754 -0.909 1.089) 2.256 1.753 ( 2.651 -0.259 0.457) 2.703 1.766 ( 1.671 -1.493 -0.332) 2.265 1.838 ( 0.150 0.394 -0.809) 0.912 1.858 ( 0.379 -0.912 -0.025) 0.988 1.893 ( -0.813 0.799 1.224) 1.672 1.936 ( -0.466 -2.539 -0.579) 2.646 1.970 ( -0.911 0.485 -1.100) 1.508 1.974 ( -0.909 0.169 -0.466) 1.035 1.999 ( -0.735 -0.102 0.129) 0.753 2.004 ( -0.412 -0.190 -0.421) 0.619 2.041 ( -0.740 0.865 0.172) 1.151 2.062 ( -0.755 0.520 -0.738) 1.177 2.082 ( 1.091 -0.351 -0.283) 1.180 2.105 ( 0.202 -0.724 -0.255) 0.794 2.187 ( -0.290 0.911 -0.759) 1.221 2.202 ( -0.010 0.403 0.083) 0.412 2.230 ( -0.416 0.612 0.393) 0.838 2.245 ( 0.439 -0.592 -1.025) 1.262 2.255 ( -0.043 0.331 -0.780) 0.849 2.276 ( 0.129 -1.361 -0.532) 1.467 2.364 ( 0.348 2.280 0.034) 2.306 2.398 ( 1.145 -0.639 -2.270) 2.621 2.490 ( -0.017 0.520 -0.549) 0.756 2.504 ( 0.138 -0.165 0.305) 0.373 2.565 ( -0.146 1.927 -0.760) 2.076 2.597 ( -0.811 -2.078 0.719) 2.344 2.636 ( 0.512 0.571 -0.640) 0.999 2.660 ( -0.894 0.094 -0.255) 0.934 2.686 ( -0.143 0.129 -2.499) 2.507 2.740 ( 0.615 -2.092 -2.835) 3.577 2.804 ( -0.370 1.157 1.904) 2.258 2.827 ( 0.101 -0.662 1.287) 1.451 2.986 ( -0.326 0.807 -1.098) 1.401 2.999 ( -0.274 -0.279 -0.817) 0.906 3.045 ( 0.054 0.321 1.487) 1.522 3.049 ( 0.349 -0.151 -0.172) 0.417 3.083 ( 0.047 0.726 -0.151) 0.743 3.118 ( -0.170 -2.158 -0.056) 2.166 3.126 ( 1.168 1.066 -0.559) 1.678 3.149 ( 0.329 -0.780 -0.747) 1.129 3.247 ( -0.535 0.345 0.681) 0.933 3.248 ( -0.293 0.088 1.012) 1.058 3.286 ( -0.257 1.115 -0.566) 1.277 3.301 ( 0.270 -0.521 1.276) 1.405 3.329 ( -0.618 0.127 -0.997) 1.180 3.340 ( 0.236 -0.303 -1.275) 1.332 3.353 ( 0.100 0.782 0.663) 1.030 3.378 ( 0.417 -0.937 0.495) 1.139 3.394 ( 1.450 0.928 0.752) 1.878 3.424 ( 1.277 -1.857 -1.014) 2.472 3.465 ( -0.000 1.061 -0.920) 1.404 3.491 ( -0.369 -0.054 -0.226) 0.436 3.506 ( 0.295 0.981 1.291) 1.648 3.525 ( 0.492 0.088 -0.048) 0.502 3.538 ( -0.432 -0.811 0.652) 1.127 3.549 ( 0.626 -0.053 0.016) 0.629 3.565 ( -0.066 -0.997 -0.772) 1.262 3.572 ( 0.401 -1.242 0.308) 1.341 3.639 ( -0.496 2.409 -0.071) 2.460 3.690 ( -0.851 -0.519 1.462) 1.769 3.704 ( 1.093 3.129 -0.680) 3.383 3.726 ( 0.402 0.108 -0.109) 0.430 3.754 ( -0.935 -0.376 0.054) 1.009 3.788 ( -0.466 -2.101 -0.464) 2.201 3.835 ( 0.051 1.539 -0.553) 1.636 3.870 ( -0.186 -1.464 0.180) 1.487 3.890 ( 0.677 0.678 -1.148) 1.496 3.906 ( 0.615 -0.775 -0.752) 1.243 3.934 ( -0.568 2.531 1.170) 2.846 3.989 ( -0.013 -2.543 0.744) 2.649 4.023 ( 0.622 -0.068 0.773) 0.995 4.031 ( 0.663 -0.825 0.260) 1.090 4.083 ( -0.463 0.893 0.315) 1.054 4.106 ( -0.387 -0.467 0.526) 0.803 4.143 ( 0.387 0.766 0.182) 0.877 4.161 ( -0.013 0.423 -0.212) 0.474 4.171 ( -0.585 0.454 0.357) 0.822 4.177 ( 0.383 0.471 -0.122) 0.619 4.188 ( 0.435 -0.070 -0.460) 0.637 4.207 ( -0.356 -0.718 -0.870) 1.183 4.237 ( 0.280 0.489 1.072) 1.211 4.250 ( 0.110 -0.463 0.371) 0.604 4.292 ( 0.449 1.053 0.253) 1.173 4.316 ( 0.394 -0.407 0.221) 0.608 4.341 ( -0.904 1.400 0.848) 1.869 4.359 ( -0.283 0.999 -0.515) 1.160 4.367 ( -0.109 -0.734 -0.987) 1.235 4.393 ( -0.559 0.079 -1.175) 1.304 4.413 ( -0.021 -0.668 -0.262) 0.718 4.429 ( 0.243 -1.630 1.661) 2.340 4.446 ( -0.383 0.386 0.067) 0.548 4.468 ( 0.690 -1.025 0.731) 1.435 4.511 ( -0.145 0.495 0.515) 0.730 4.524 ( 1.286 -0.177 0.438) 1.370 4.572 ( -0.297 0.471 -0.323) 0.644 4.577 ( -0.978 0.323 -0.799) 1.304 4.612 ( -0.685 1.801 -0.409) 1.970 4.654 ( -1.088 -1.176 0.026) 1.602 4.700 ( 0.795 -0.487 2.305) 2.487 4.714 ( 1.793 -1.770 1.834) 3.116 4.753 ( -1.670 1.610 1.357) 2.687 4.797 ( 0.073 -1.572 0.878) 1.802 4.894 ( -1.012 0.710 -1.855) 2.229 4.921 ( 0.068 -1.215 -1.696) 2.087 4.993 ( -0.025 1.458 0.959) 1.745 5.025 ( 0.554 -1.338 -0.008) 1.448 5.106 ( 1.973 1.510 -0.474) 2.529 5.123 ( 1.164 -0.211 -0.313) 1.224 5.248 ( 0.112 2.187 -1.221) 2.507 5.267 ( 0.074 0.480 -0.636) 0.800 5.384 ( 1.911 1.399 2.267) 3.279 5.412 ( -1.396 0.358 -1.156) 1.847 5.421 ( -0.844 -0.080 -0.292) 0.897 5.449 ( 1.879 -1.520 -1.687) 2.947 5.500 ( 1.708 1.209 2.325) 3.128 5.529 ( 1.945 -0.305 0.464) 2.022 5.562 ( -0.809 -0.001 -0.515) 0.959 5.574 ( -0.826 -0.558 -1.085) 1.474 5.595 ( -0.312 0.039 0.503) 0.593 5.605 ( -1.684 -0.953 0.029) 1.935 5.671 ( 1.649 3.224 1.850) 4.067 5.733 ( 1.081 -2.381 0.351) 2.638 5.853 ( -0.746 0.616 -0.171) 0.982 5.872 ( -0.990 -0.849 -1.443) 1.945 5.917 ( -0.643 0.176 -1.070) 1.261 5.936 ( -0.509 -1.018 -2.221) 2.495 6.226 ( -0.266 1.761 1.559) 2.367 6.263 ( 0.253 -1.507 1.489) 2.134 12.130 ( -0.795 0.723 -1.757) 2.060 12.148 ( -0.813 -0.827 -1.787) 2.131 12.465 ( 1.071 1.977 3.820) 4.432 12.504 ( 3.571 -1.387 7.312) 8.254 12.722 ( 1.376 4.675 -0.176) 4.877 12.818 ( 0.674 -4.542 -4.309) 6.297 13.239 ( 0.271 0.949 1.455) 1.758 13.260 ( 0.733 -0.855 0.611) 1.281 14.028 ( -0.167 0.099 0.080) 0.210 14.031 ( -0.129 -0.171 0.050) 0.220 14.274 ( -0.222 0.263 0.481) 0.592 14.281 ( -0.055 -0.343 0.124) 0.369 14.599 ( -0.218 0.592 -0.002) 0.631 14.612 ( 0.025 -0.554 -0.280) 0.622 15.668 ( -0.311 0.574 0.092) 0.659 15.681 ( -0.085 -0.538 -0.273) 0.609 17.917 ( -0.579 1.788 0.014) 1.880 17.955 ( 0.610 -1.406 -1.551) 2.180 18.249 ( 0.300 6.582 -0.093) 6.590 18.381 ( 1.029 -6.354 -1.124) 6.535 36.551 ( -0.130 0.026 0.166) 0.213 36.551 ( -0.118 0.002 0.134) 0.178 36.822 ( -0.172 0.288 0.086) 0.346 36.829 ( -0.040 -0.299 -0.182) 0.352 ======================= Grid point 39 (21/28) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -0.939 0.000 -4.691) 4.784 0.544 ( 0.939 0.000 4.691) 4.784 0.708 ( -0.688 0.000 -0.940) 1.165 0.708 ( 0.688 0.000 0.940) 1.165 0.745 ( -1.420 0.000 -1.632) 2.163 0.745 ( 1.420 0.000 1.632) 2.163 0.837 ( -2.358 0.000 -1.542) 2.817 0.837 ( 2.358 0.000 1.542) 2.817 0.963 ( 2.479 0.000 -1.201) 2.755 0.963 ( -2.479 0.000 1.201) 2.755 1.043 ( 0.724 0.000 -2.001) 2.128 1.043 ( -0.724 0.000 2.001) 2.128 1.069 ( -0.638 0.000 -2.586) 2.663 1.069 ( 0.638 0.000 2.586) 2.663 1.125 ( 0.153 0.000 -1.911) 1.917 1.125 ( -0.153 0.000 1.911) 1.917 1.143 ( 1.573 0.000 -0.623) 1.692 1.143 ( -1.573 0.000 0.623) 1.692 1.362 ( -0.894 0.000 -0.436) 0.995 1.362 ( 0.894 0.000 0.436) 0.995 1.422 ( 0.671 0.000 -0.510) 0.843 1.422 ( -0.671 0.000 0.510) 0.843 1.432 ( -0.203 0.000 -1.446) 1.460 1.432 ( 0.203 0.000 1.446) 1.460 1.536 ( 0.550 0.000 -0.886) 1.043 1.536 ( -0.550 0.000 0.886) 1.043 1.567 ( 1.839 0.000 -0.853) 2.027 1.567 ( -1.839 0.000 0.853) 2.027 1.599 ( -1.198 0.000 -0.314) 1.238 1.599 ( 1.198 0.000 0.314) 1.238 1.631 ( -0.623 0.000 -0.667) 0.913 1.631 ( 0.623 0.000 0.667) 0.913 1.669 ( -0.441 0.000 -2.377) 2.417 1.669 ( 0.441 0.000 2.377) 2.417 1.684 ( -0.542 0.000 0.171) 0.568 1.684 ( 0.542 0.000 -0.171) 0.568 1.705 ( -0.122 0.000 -2.025) 2.029 1.705 ( 0.122 0.000 2.025) 2.029 1.755 ( -0.065 0.000 -0.954) 0.956 1.755 ( 0.065 0.000 0.954) 0.956 1.790 ( -1.554 0.000 -0.714) 1.711 1.790 ( 1.554 0.000 0.714) 1.711 1.830 ( 0.727 0.000 -2.154) 2.273 1.830 ( -0.727 0.000 2.154) 2.273 1.887 ( -0.790 0.000 -0.301) 0.845 1.887 ( 0.790 0.000 0.301) 0.845 1.924 ( -1.041 0.000 -0.484) 1.148 1.924 ( 1.041 0.000 0.484) 1.148 1.967 ( -1.186 0.000 0.317) 1.228 1.967 ( 1.186 0.000 -0.317) 1.228 2.026 ( -0.877 0.000 -2.759) 2.895 2.026 ( 0.877 0.000 2.759) 2.895 2.092 ( 0.567 0.000 -2.644) 2.704 2.092 ( -0.567 0.000 2.644) 2.704 2.130 ( -1.303 0.000 -0.769) 1.513 2.130 ( 1.303 0.000 0.769) 1.513 2.246 ( 0.994 0.000 -2.694) 2.871 2.246 ( -0.994 0.000 2.694) 2.871 2.259 ( 0.230 0.000 -2.497) 2.508 2.259 ( -0.230 0.000 2.497) 2.508 2.334 ( -0.573 0.000 -1.451) 1.561 2.334 ( 0.573 0.000 1.451) 1.561 2.483 ( -0.012 0.000 -0.646) 0.646 2.483 ( 0.012 0.000 0.646) 0.646 2.576 ( 0.725 0.000 -2.443) 2.548 2.576 ( -0.725 0.000 2.443) 2.548 2.599 ( 0.176 0.000 -1.392) 1.403 2.599 ( -0.176 0.000 1.392) 1.403 2.728 ( 0.814 0.000 -0.596) 1.009 2.728 ( -0.814 0.000 0.596) 1.009 2.806 ( -0.771 0.000 -0.016) 0.771 2.806 ( 0.771 0.000 0.016) 0.771 2.962 ( -0.006 0.000 -1.211) 1.211 2.962 ( 0.006 0.000 1.211) 1.211 3.047 ( -0.252 0.000 -0.048) 0.257 3.047 ( 0.252 0.000 0.048) 0.257 3.130 ( 1.078 0.000 -0.741) 1.308 3.130 ( -1.078 0.000 0.741) 1.308 3.144 ( 0.056 0.000 -1.129) 1.130 3.144 ( -0.056 0.000 1.129) 1.130 3.236 ( 0.339 0.000 -0.614) 0.702 3.236 ( -0.339 0.000 0.614) 0.702 3.275 ( -0.035 0.000 -1.476) 1.477 3.275 ( 0.035 0.000 1.476) 1.477 3.328 ( 1.142 0.000 -2.669) 2.903 3.328 ( -1.142 0.000 2.669) 2.903 3.398 ( -0.130 0.000 -0.263) 0.293 3.398 ( 0.130 0.000 0.263) 0.293 3.412 ( -0.175 0.000 -1.558) 1.568 3.412 ( 0.175 0.000 1.558) 1.568 3.473 ( -1.957 0.000 0.607) 2.049 3.473 ( 1.957 0.000 -0.607) 2.049 3.528 ( 0.648 0.000 -2.001) 2.104 3.528 ( -0.648 0.000 2.001) 2.104 3.575 ( 0.446 0.000 -0.979) 1.075 3.575 ( -0.446 0.000 0.979) 1.075 3.598 ( 0.331 0.000 -2.619) 2.639 3.598 ( -0.331 0.000 2.619) 2.639 3.631 ( 0.062 0.000 -1.308) 1.309 3.631 ( -0.062 0.000 1.308) 1.309 3.700 ( 0.650 0.000 -1.418) 1.560 3.700 ( -0.650 0.000 1.418) 1.560 3.754 ( -0.867 0.000 0.045) 0.868 3.754 ( 0.867 0.000 -0.045) 0.868 3.841 ( 0.036 0.000 -0.719) 0.720 3.841 ( -0.036 0.000 0.719) 0.720 3.907 ( 1.340 0.000 -1.077) 1.719 3.907 ( -1.340 0.000 1.077) 1.719 3.959 ( 0.352 0.000 -3.813) 3.830 3.959 ( -0.352 0.000 3.813) 3.830 4.054 ( 0.504 0.000 -0.657) 0.828 4.054 ( -0.504 0.000 0.657) 0.828 4.109 ( 1.148 0.000 -0.720) 1.355 4.109 ( -1.148 0.000 0.720) 1.355 4.155 ( -0.042 0.000 -0.233) 0.237 4.155 ( 0.042 0.000 0.233) 0.237 4.174 ( 0.142 0.000 -0.234) 0.273 4.174 ( -0.142 0.000 0.234) 0.273 4.209 ( -0.681 0.000 -2.579) 2.668 4.209 ( 0.681 0.000 2.579) 2.668 4.255 ( -0.257 0.000 -0.861) 0.899 4.255 ( 0.257 0.000 0.861) 0.899 4.285 ( 0.265 0.000 -0.196) 0.330 4.285 ( -0.265 0.000 0.196) 0.330 4.338 ( -1.125 0.000 -1.735) 2.068 4.338 ( 1.125 0.000 1.735) 2.068 4.373 ( -0.182 0.000 -0.123) 0.220 4.373 ( 0.182 0.000 0.123) 0.220 4.397 ( -0.199 0.000 -1.753) 1.765 4.397 ( 0.199 0.000 1.753) 1.765 4.448 ( 1.189 0.000 -1.663) 2.045 4.448 ( -1.189 0.000 1.663) 2.045 4.540 ( -0.156 0.000 -1.485) 1.493 4.540 ( 0.156 0.000 1.485) 1.493 4.562 ( -0.049 0.000 -0.416) 0.419 4.562 ( 0.049 0.000 0.416) 0.419 4.638 ( -1.027 0.000 -1.864) 2.128 4.638 ( 1.027 0.000 1.864) 2.128 4.746 ( 0.761 0.000 -0.842) 1.135 4.746 ( -0.761 0.000 0.842) 1.135 4.808 ( 1.242 0.000 -1.917) 2.284 4.808 ( -1.242 0.000 1.917) 2.284 4.860 ( 0.399 0.000 -1.363) 1.421 4.860 ( -0.399 0.000 1.363) 1.421 5.038 ( 0.027 0.000 -0.746) 0.746 5.038 ( -0.027 0.000 0.746) 0.746 5.131 ( -0.080 0.000 -1.087) 1.090 5.131 ( 0.080 0.000 1.087) 1.090 5.184 ( -0.222 0.000 -2.922) 2.930 5.184 ( 0.222 0.000 2.922) 2.930 5.375 ( -0.043 0.000 -0.405) 0.407 5.375 ( 0.043 0.000 0.405) 0.407 5.482 ( 2.951 0.000 -1.476) 3.300 5.482 ( -2.951 0.000 1.476) 3.300 5.531 ( -1.691 0.000 -0.906) 1.918 5.531 ( 1.691 0.000 0.906) 1.918 5.557 ( -0.163 0.000 -1.330) 1.340 5.557 ( 0.163 0.000 1.330) 1.340 5.582 ( -1.273 0.000 0.101) 1.277 5.582 ( 1.273 0.000 -0.101) 1.277 5.763 ( -0.260 0.000 -0.480) 0.546 5.763 ( 0.260 0.000 0.480) 0.546 5.809 ( 0.094 0.000 -0.294) 0.308 5.809 ( -0.094 0.000 0.294) 0.308 5.910 ( -2.317 0.000 -0.499) 2.370 5.910 ( 2.317 0.000 0.499) 2.370 6.301 ( -0.653 0.000 -1.147) 1.320 6.301 ( 0.653 0.000 1.147) 1.320 12.072 ( -0.691 0.000 0.015) 0.691 12.072 ( 0.691 0.000 -0.015) 0.691 12.623 ( -0.377 0.000 -5.860) 5.872 12.623 ( 0.377 0.000 5.860) 5.872 12.815 ( 3.728 0.000 -4.457) 5.810 12.815 ( -3.728 0.000 4.457) 5.810 13.273 ( 0.391 0.000 -0.385) 0.549 13.273 ( -0.391 0.000 0.385) 0.549 14.035 ( -0.003 0.000 -0.161) 0.162 14.035 ( 0.003 0.000 0.161) 0.162 14.290 ( 0.037 0.000 -0.065) 0.074 14.290 ( -0.037 0.000 0.065) 0.074 14.596 ( 0.158 0.000 -0.641) 0.660 14.596 ( -0.158 0.000 0.641) 0.660 15.668 ( 0.258 0.000 -0.598) 0.651 15.668 ( -0.258 0.000 0.598) 0.651 17.913 ( 0.930 0.000 -1.414) 1.693 17.913 ( -0.930 0.000 1.414) 1.693 18.240 ( -0.951 0.000 -4.171) 4.278 18.240 ( 0.951 0.000 4.171) 4.278 36.557 ( -0.031 0.000 0.006) 0.031 36.557 ( 0.031 0.000 -0.006) 0.031 36.818 ( 0.131 0.000 -0.263) 0.294 36.818 ( -0.131 0.000 0.263) 0.294 ======================= Grid point 41 (22/28) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 3.084 0.000 -8.593) 9.130 0.601 ( 3.910 0.000 -1.682) 4.256 0.667 ( -3.918 0.000 0.567) 3.959 0.742 ( 0.564 0.000 -2.592) 2.652 0.755 ( 1.162 0.000 3.041) 3.256 0.767 ( 0.179 0.000 5.504) 5.507 0.807 ( 0.973 0.000 -3.662) 3.789 0.907 ( 4.754 0.000 -8.841) 10.038 0.944 ( -4.851 0.000 4.483) 6.605 0.980 ( -2.490 0.000 1.208) 2.767 0.984 ( 1.362 0.000 -3.936) 4.166 1.014 ( -1.120 0.000 -2.200) 2.469 1.019 ( -1.881 0.000 0.171) 1.889 1.074 ( -0.058 0.000 -1.399) 1.401 1.104 ( 0.181 0.000 -2.561) 2.567 1.129 ( 0.598 0.000 0.575) 0.829 1.132 ( -0.853 0.000 -0.032) 0.853 1.163 ( 0.883 0.000 0.911) 1.269 1.347 ( 0.771 0.000 -1.053) 1.305 1.370 ( 0.586 0.000 -1.834) 1.925 1.393 ( -0.430 0.000 -2.900) 2.932 1.411 ( -0.825 0.000 -0.225) 0.855 1.423 ( 0.654 0.000 -1.701) 1.822 1.439 ( -0.064 0.000 0.086) 0.108 1.491 ( -2.734 0.000 -1.590) 3.163 1.508 ( -0.001 0.000 -2.496) 2.496 1.571 ( -1.431 0.000 0.497) 1.515 1.572 ( -0.251 0.000 1.530) 1.551 1.588 ( -0.774 0.000 -2.919) 3.020 1.606 ( 1.334 0.000 1.151) 1.762 1.621 ( -0.058 0.000 -0.201) 0.209 1.626 ( -0.142 0.000 -0.452) 0.474 1.644 ( 0.060 0.000 -1.347) 1.348 1.658 ( -1.747 0.000 -0.585) 1.843 1.674 ( -0.025 0.000 -1.972) 1.973 1.685 ( -0.843 0.000 0.166) 0.860 1.701 ( -0.088 0.000 -0.194) 0.213 1.717 ( -0.627 0.000 0.493) 0.798 1.724 ( -2.089 0.000 0.021) 2.089 1.772 ( -0.796 0.000 -0.987) 1.268 1.790 ( -1.011 0.000 0.827) 1.306 1.793 ( -0.044 0.000 1.748) 1.748 1.808 ( 0.165 0.000 -3.224) 3.228 1.856 ( -0.129 0.000 1.928) 1.932 1.897 ( 0.022 0.000 3.806) 3.806 1.910 ( 1.108 0.000 0.778) 1.354 1.928 ( 0.946 0.000 1.411) 1.699 1.960 ( 1.273 0.000 0.938) 1.581 1.966 ( -0.044 0.000 0.885) 0.886 1.997 ( 1.438 0.000 1.458) 2.048 2.000 ( 0.075 0.000 0.613) 0.617 2.062 ( 0.266 0.000 2.026) 2.043 2.081 ( 0.785 0.000 -1.473) 1.669 2.095 ( -0.708 0.000 -0.079) 0.712 2.144 ( -0.062 0.000 5.205) 5.206 2.173 ( 1.063 0.000 2.874) 3.064 2.228 ( 0.176 0.000 -2.499) 2.506 2.243 ( 0.791 0.000 -1.523) 1.716 2.255 ( -1.728 0.000 2.731) 3.231 2.265 ( -0.950 0.000 0.798) 1.240 2.324 ( 0.134 0.000 1.163) 1.171 2.354 ( 0.446 0.000 0.434) 0.622 2.467 ( -0.466 0.000 -1.123) 1.216 2.485 ( -0.195 0.000 0.647) 0.676 2.562 ( 0.799 0.000 -2.270) 2.406 2.584 ( -0.453 0.000 1.587) 1.650 2.611 ( 0.809 0.000 1.165) 1.418 2.630 ( 0.956 0.000 2.492) 2.669 2.721 ( -0.689 0.000 0.532) 0.870 2.737 ( 0.858 0.000 -0.447) 0.968 2.797 ( -0.813 0.000 0.778) 1.125 2.822 ( 0.903 0.000 0.131) 0.912 2.957 ( 0.267 0.000 0.007) 0.267 2.977 ( -0.064 0.000 1.781) 1.782 3.043 ( -0.031 0.000 -0.159) 0.162 3.053 ( 0.366 0.000 0.052) 0.369 3.115 ( -1.121 0.000 0.071) 1.124 3.119 ( -0.147 0.000 -2.314) 2.318 3.146 ( 0.990 0.000 -0.639) 1.178 3.151 ( -0.201 0.000 0.453) 0.495 3.235 ( -0.793 0.000 0.883) 1.187 3.244 ( 1.003 0.000 -0.025) 1.004 3.269 ( 0.412 0.000 0.119) 0.429 3.282 ( -0.637 0.000 0.737) 0.974 3.322 ( 1.254 0.000 -2.213) 2.543 3.338 ( -0.792 0.000 2.407) 2.534 3.387 ( -0.445 0.000 -1.807) 1.861 3.391 ( -0.014 0.000 -0.734) 0.734 3.402 ( -0.347 0.000 -0.250) 0.428 3.430 ( -0.326 0.000 0.916) 0.972 3.438 ( -2.188 0.000 0.774) 2.321 3.482 ( 0.507 0.000 -1.613) 1.690 3.526 ( 1.171 0.000 -1.108) 1.612 3.538 ( -0.646 0.000 1.720) 1.837 3.563 ( -0.054 0.000 -2.410) 2.411 3.566 ( 0.058 0.000 -1.272) 1.273 3.585 ( -0.779 0.000 1.137) 1.379 3.616 ( -0.573 0.000 1.830) 1.917 3.616 ( 0.343 0.000 -1.506) 1.545 3.628 ( -0.127 0.000 -1.041) 1.049 3.714 ( 0.085 0.000 1.429) 1.431 3.718 ( 0.809 0.000 1.933) 2.095 3.745 ( -0.188 0.000 0.057) 0.197 3.770 ( 0.659 0.000 0.397) 0.769 3.830 ( 0.082 0.000 -1.360) 1.363 3.844 ( -0.082 0.000 0.025) 0.085 3.899 ( -1.055 0.000 1.231) 1.622 3.919 ( 1.511 0.000 -1.299) 1.992 3.928 ( 0.488 0.000 -3.125) 3.163 3.988 ( -0.635 0.000 3.065) 3.130 4.051 ( -0.460 0.000 0.206) 0.504 4.056 ( 0.381 0.000 -0.475) 0.609 4.093 ( -0.881 0.000 -0.123) 0.889 4.106 ( 0.359 0.000 -2.622) 2.647 4.156 ( 0.013 0.000 0.424) 0.424 4.159 ( -0.086 0.000 0.070) 0.111 4.168 ( -0.114 0.000 -1.205) 1.210 4.172 ( 0.083 0.000 -0.472) 0.479 4.187 ( 0.029 0.000 0.560) 0.561 4.229 ( -0.804 0.000 -1.613) 1.802 4.231 ( -0.940 0.000 1.287) 1.594 4.254 ( -0.338 0.000 -1.297) 1.340 4.289 ( 0.448 0.000 0.496) 0.669 4.293 ( 0.642 0.000 0.566) 0.856 4.326 ( 0.756 0.000 0.550) 0.935 4.359 ( -1.157 0.000 0.371) 1.215 4.368 ( 0.000 0.000 -0.430) 0.430 4.378 ( 1.166 0.000 1.697) 2.059 4.393 ( 0.087 0.000 -0.115) 0.144 4.428 ( -0.336 0.000 2.519) 2.541 4.447 ( -0.479 0.000 1.215) 1.306 4.454 ( 1.336 0.000 -1.326) 1.882 4.519 ( -0.334 0.000 -1.762) 1.793 4.560 ( 0.991 0.000 0.714) 1.221 4.568 ( -0.429 0.000 0.686) 0.809 4.568 ( 0.611 0.000 0.778) 0.990 4.590 ( -1.809 0.000 -2.604) 3.171 4.669 ( 1.208 0.000 0.704) 1.398 4.740 ( -1.038 0.000 0.802) 1.311 4.745 ( -0.030 0.000 -0.957) 0.957 4.799 ( -1.059 0.000 -0.104) 1.064 4.812 ( 0.940 0.000 -1.079) 1.431 4.868 ( 0.464 0.000 2.085) 2.136 4.873 ( 0.459 0.000 1.450) 1.521 5.029 ( 0.430 0.000 -1.783) 1.834 5.039 ( -0.184 0.000 -0.460) 0.496 5.113 ( -1.301 0.000 0.143) 1.309 5.117 ( -1.293 0.000 -2.123) 2.486 5.165 ( 0.036 0.000 0.520) 0.521 5.211 ( -0.484 0.000 2.596) 2.641 5.388 ( 1.256 0.000 0.738) 1.457 5.398 ( 1.359 0.000 1.336) 1.906 5.433 ( -3.682 0.000 1.186) 3.869 5.477 ( -1.117 0.000 -3.308) 3.492 5.504 ( -1.245 0.000 0.204) 1.261 5.517 ( -1.618 0.000 -1.058) 1.933 5.561 ( -0.530 0.000 0.050) 0.532 5.564 ( 0.036 0.000 0.422) 0.424 5.592 ( 2.230 0.000 1.248) 2.555 5.596 ( 0.659 0.000 -0.264) 0.710 5.730 ( -1.224 0.000 -2.773) 3.032 5.758 ( -0.752 0.000 -0.098) 0.758 5.831 ( 1.370 0.000 1.431) 1.981 5.841 ( 1.330 0.000 2.907) 3.197 5.874 ( -1.015 0.000 -0.100) 1.020 5.943 ( 1.339 0.000 -0.553) 1.449 6.269 ( -0.576 0.000 -2.826) 2.884 6.311 ( 0.377 0.000 -0.974) 1.045 12.076 ( 0.066 0.000 1.795) 1.796 12.098 ( 1.140 0.000 1.975) 2.280 12.558 ( -1.095 0.000 -4.920) 5.040 12.685 ( -4.303 0.000 6.844) 8.084 12.729 ( -3.366 0.000 -3.787) 5.067 12.784 ( 1.707 0.000 -7.721) 7.907 13.262 ( -1.400 0.000 0.731) 1.579 13.263 ( -0.840 0.000 -0.521) 0.989 14.034 ( 0.236 0.000 -0.438) 0.497 14.037 ( 0.148 0.000 -0.140) 0.204 14.287 ( 0.055 0.000 -0.531) 0.534 14.288 ( -0.019 0.000 -0.248) 0.249 14.595 ( 0.359 0.000 -0.235) 0.429 14.602 ( -0.093 0.000 0.895) 0.900 15.670 ( 0.532 0.000 -0.457) 0.702 15.673 ( -0.053 0.000 0.689) 0.691 17.917 ( -0.369 0.000 1.491) 1.536 17.918 ( 1.405 0.000 -1.407) 1.988 18.212 ( 1.275 0.000 -1.841) 2.239 18.316 ( -0.154 0.000 7.382) 7.384 36.556 ( 0.048 0.000 -0.228) 0.233 36.556 ( 0.096 0.000 -0.248) 0.266 36.820 ( 0.230 0.000 -0.007) 0.230 36.821 ( -0.046 0.000 0.536) 0.538 ======================= Grid point 42 (23/28) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 3.065 0.000 -13.191) 13.542 0.609 ( -4.049 0.000 -9.140) 9.996 0.627 ( -4.438 0.000 6.806) 8.125 0.690 ( 4.178 0.000 -7.797) 8.846 0.692 ( 1.448 0.000 -8.952) 9.068 0.775 ( -0.533 0.000 -4.905) 4.934 0.850 ( 1.031 0.000 1.516) 1.834 0.855 ( 0.894 0.000 3.637) 3.746 0.926 ( -3.260 0.000 3.654) 4.897 0.938 ( -2.350 0.000 1.485) 2.779 0.980 ( 0.606 0.000 -1.973) 2.064 1.003 ( -0.147 0.000 0.405) 0.431 1.057 ( 1.883 0.000 3.254) 3.760 1.075 ( 1.301 0.000 -0.933) 1.601 1.115 ( -0.899 0.000 0.982) 1.331 1.118 ( 1.578 0.000 0.658) 1.710 1.148 ( 0.521 0.000 0.539) 0.749 1.178 ( 0.214 0.000 -0.065) 0.224 1.351 ( 0.415 0.000 -2.192) 2.231 1.359 ( 0.684 0.000 -1.093) 1.289 1.378 ( 0.261 0.000 -1.077) 1.109 1.394 ( -0.731 0.000 0.318) 0.797 1.416 ( 1.056 0.000 -1.911) 2.183 1.425 ( -0.915 0.000 -0.629) 1.110 1.445 ( -0.727 0.000 -0.768) 1.057 1.484 ( -0.296 0.000 -2.058) 2.079 1.536 ( -1.030 0.000 -1.893) 2.155 1.551 ( -2.236 0.000 1.026) 2.460 1.589 ( 0.158 0.000 1.050) 1.062 1.609 ( -0.193 0.000 -0.647) 0.676 1.625 ( -0.821 0.000 -0.330) 0.885 1.629 ( 0.217 0.000 -0.961) 0.985 1.637 ( 0.236 0.000 0.808) 0.842 1.639 ( -0.399 0.000 1.001) 1.078 1.657 ( 0.661 0.000 -2.002) 2.109 1.667 ( -1.503 0.000 0.065) 1.504 1.675 ( -0.809 0.000 0.864) 1.184 1.695 ( -1.838 0.000 0.241) 1.854 1.719 ( -0.493 0.000 0.273) 0.563 1.727 ( -1.138 0.000 -1.937) 2.247 1.758 ( -0.746 0.000 -2.855) 2.951 1.775 ( -0.809 0.000 -1.625) 1.815 1.818 ( 0.306 0.000 1.234) 1.271 1.851 ( -0.436 0.000 -0.385) 0.581 1.937 ( 1.441 0.000 0.092) 1.444 1.937 ( -0.649 0.000 3.803) 3.858 1.961 ( 0.933 0.000 1.209) 1.527 1.979 ( 0.608 0.000 0.021) 0.608 1.986 ( 1.009 0.000 1.422) 1.744 2.025 ( 0.247 0.000 0.596) 0.645 2.027 ( 0.425 0.000 1.705) 1.757 2.071 ( -0.746 0.000 -1.492) 1.668 2.083 ( 0.002 0.000 1.211) 1.211 2.088 ( 1.116 0.000 -0.598) 1.267 2.195 ( 0.340 0.000 3.067) 3.086 2.208 ( 0.174 0.000 1.576) 1.586 2.211 ( 0.420 0.000 -1.423) 1.484 2.233 ( -1.636 0.000 0.367) 1.676 2.253 ( 1.047 0.000 0.317) 1.094 2.272 ( -0.744 0.000 2.152) 2.277 2.343 ( -0.605 0.000 2.065) 2.152 2.355 ( 0.335 0.000 -1.331) 1.373 2.461 ( 0.264 0.000 0.895) 0.933 2.492 ( -0.256 0.000 0.892) 0.928 2.561 ( 1.228 0.000 -1.050) 1.615 2.591 ( -1.168 0.000 1.898) 2.228 2.643 ( 1.158 0.000 2.189) 2.476 2.668 ( 0.824 0.000 1.629) 1.825 2.713 ( -0.832 0.000 0.164) 0.848 2.739 ( 0.478 0.000 -2.173) 2.225 2.797 ( -0.929 0.000 2.448) 2.618 2.832 ( 0.838 0.000 -1.513) 1.730 2.974 ( 0.749 0.000 1.516) 1.691 2.998 ( 0.013 0.000 2.021) 2.021 3.041 ( 0.054 0.000 -0.228) 0.234 3.057 ( 0.312 0.000 -0.400) 0.507 3.091 ( -0.224 0.000 -2.039) 2.051 3.094 ( -1.280 0.000 0.017) 1.280 3.150 ( -0.051 0.000 0.082) 0.096 3.153 ( 0.747 0.000 -0.976) 1.229 3.239 ( -0.449 0.000 1.920) 1.972 3.261 ( 0.624 0.000 -0.387) 0.734 3.276 ( 0.215 0.000 -0.250) 0.330 3.277 ( -0.015 0.000 0.547) 0.548 3.326 ( 1.090 0.000 -0.902) 1.415 3.340 ( -0.458 0.000 -0.799) 0.921 3.373 ( -0.680 0.000 1.430) 1.583 3.374 ( -0.466 0.000 -2.329) 2.376 3.379 ( -1.685 0.000 -0.438) 1.741 3.394 ( -0.561 0.000 -0.874) 1.038 3.450 ( 0.219 0.000 1.172) 1.192 3.476 ( 0.302 0.000 -0.648) 0.715 3.530 ( 0.368 0.000 -1.863) 1.899 3.536 ( -0.581 0.000 -0.211) 0.618 3.547 ( 1.028 0.000 -0.916) 1.377 3.559 ( -0.642 0.000 0.934) 1.134 3.586 ( -0.786 0.000 1.398) 1.604 3.607 ( -0.398 0.000 -1.086) 1.156 3.613 ( 0.355 0.000 -0.471) 0.590 3.623 ( -0.167 0.000 -0.120) 0.206 3.724 ( 0.793 0.000 -0.940) 1.230 3.731 ( -1.158 0.000 1.322) 1.757 3.766 ( 1.317 0.000 1.370) 1.901 3.784 ( -0.250 0.000 1.815) 1.832 3.821 ( 0.681 0.000 -1.638) 1.774 3.836 ( -0.751 0.000 -0.252) 0.793 3.895 ( -0.693 0.000 0.972) 1.194 3.912 ( 0.487 0.000 -1.884) 1.946 3.937 ( 1.752 0.000 -0.186) 1.762 3.999 ( -1.057 0.000 1.705) 2.006 4.042 ( -0.253 0.000 -0.693) 0.737 4.046 ( -0.602 0.000 -1.527) 1.641 4.083 ( -0.253 0.000 -0.019) 0.254 4.083 ( 0.520 0.000 -1.785) 1.859 4.154 ( -0.722 0.000 0.360) 0.807 4.158 ( -0.127 0.000 -0.255) 0.285 4.162 ( 0.728 0.000 -0.477) 0.870 4.173 ( 0.302 0.000 0.376) 0.482 4.200 ( -0.434 0.000 0.201) 0.479 4.209 ( 0.695 0.000 -0.451) 0.829 4.209 ( -1.510 0.000 -0.974) 1.797 4.236 ( -0.352 0.000 -0.333) 0.485 4.300 ( 0.243 0.000 -0.073) 0.253 4.309 ( 0.274 0.000 0.095) 0.290 4.353 ( -0.474 0.000 1.657) 1.724 4.359 ( 1.243 0.000 1.318) 1.811 4.368 ( 0.509 0.000 -0.095) 0.517 4.394 ( 0.043 0.000 0.393) 0.396 4.405 ( -0.115 0.000 1.182) 1.188 4.427 ( -0.986 0.000 0.657) 1.185 4.439 ( -0.811 0.000 -1.023) 1.305 4.458 ( 0.888 0.000 -1.957) 2.149 4.512 ( 0.090 0.000 0.775) 0.780 4.534 ( -1.622 0.000 -1.627) 2.297 4.560 ( -0.866 0.000 0.759) 1.152 4.586 ( 0.692 0.000 -0.273) 0.744 4.597 ( 1.563 0.000 2.036) 2.567 4.691 ( 0.976 0.000 -0.458) 1.078 4.717 ( -1.848 0.000 -0.794) 2.012 4.720 ( -1.363 0.000 -0.691) 1.528 4.787 ( -0.002 0.000 -0.170) 0.170 4.807 ( 0.679 0.000 -2.512) 2.602 4.899 ( 0.595 0.000 0.788) 0.987 4.903 ( -0.332 0.000 3.217) 3.234 5.020 ( 1.352 0.000 -1.840) 2.283 5.029 ( 0.147 0.000 -0.863) 0.875 5.083 ( -0.197 0.000 -1.459) 1.472 5.091 ( -2.142 0.000 1.354) 2.534 5.181 ( 0.500 0.000 1.442) 1.526 5.220 ( -0.617 0.000 0.762) 0.980 5.394 ( -2.710 0.000 2.211) 3.498 5.412 ( -0.697 0.000 -3.832) 3.894 5.424 ( 1.458 0.000 1.205) 1.891 5.444 ( 1.796 0.000 1.256) 2.192 5.486 ( -0.803 0.000 -0.325) 0.867 5.488 ( -0.922 0.000 -0.018) 0.922 5.554 ( -0.102 0.000 0.291) 0.309 5.582 ( 0.764 0.000 0.826) 1.125 5.600 ( 0.159 0.000 -0.198) 0.254 5.620 ( -0.407 0.000 -0.630) 0.750 5.689 ( 0.960 0.000 -2.652) 2.820 5.737 ( -1.538 0.000 -0.126) 1.543 5.865 ( 0.070 0.000 1.146) 1.148 5.870 ( 1.464 0.000 0.767) 1.653 5.905 ( 0.439 0.000 3.946) 3.970 5.944 ( -0.125 0.000 -0.874) 0.883 6.238 ( 0.668 0.000 -2.255) 2.352 6.292 ( -0.492 0.000 -2.436) 2.486 12.110 ( 1.060 0.000 2.796) 2.991 12.141 ( 0.728 0.000 2.495) 2.599 12.478 ( -1.792 0.000 -4.929) 5.245 12.529 ( -4.988 0.000 -7.117) 8.691 12.755 ( 3.366 0.000 -5.561) 6.500 12.760 ( -1.534 0.000 5.865) 6.062 13.242 ( -0.463 0.000 -0.938) 1.046 13.246 ( -1.347 0.000 0.741) 1.537 14.034 ( 0.272 0.000 -0.398) 0.482 14.037 ( 0.053 0.000 -0.225) 0.231 14.283 ( 0.204 0.000 -0.633) 0.665 14.285 ( -0.095 0.000 -0.174) 0.198 14.602 ( 0.526 0.000 -0.060) 0.529 14.608 ( -0.195 0.000 0.712) 0.738 15.675 ( 0.610 0.000 -0.400) 0.729 15.679 ( -0.140 0.000 0.637) 0.652 17.928 ( -0.334 0.000 1.500) 1.537 17.928 ( 1.416 0.000 -1.433) 2.015 18.237 ( 3.229 0.000 -1.059) 3.398 18.344 ( -4.640 0.000 5.266) 7.019 36.554 ( 0.062 0.000 -0.210) 0.219 36.555 ( 0.064 0.000 -0.263) 0.270 36.825 ( 0.293 0.000 -0.050) 0.297 36.826 ( -0.091 0.000 0.522) 0.530 ======================= Grid point 43 (24/28) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( -7.664 0.000 1.652) 7.840 0.420 ( 7.664 0.000 -1.652) 7.840 0.641 ( 3.271 0.000 -8.482) 9.091 0.641 ( -3.271 0.000 8.482) 9.091 0.733 ( 4.912 0.000 -3.587) 6.082 0.733 ( -4.912 0.000 3.587) 6.082 0.870 ( 0.949 0.000 -0.951) 1.343 0.870 ( -0.949 0.000 0.951) 1.343 0.920 ( 0.172 0.000 -1.345) 1.356 0.920 ( -0.172 0.000 1.345) 1.356 0.999 ( -0.923 0.000 -0.585) 1.093 0.999 ( 0.923 0.000 0.585) 1.093 1.084 ( 0.637 0.000 -1.261) 1.412 1.084 ( -0.637 0.000 1.261) 1.412 1.129 ( 0.050 0.000 -1.535) 1.536 1.129 ( -0.050 0.000 1.535) 1.536 1.166 ( -0.775 0.000 -1.050) 1.305 1.166 ( 0.775 0.000 1.050) 1.305 1.345 ( 0.860 0.000 -0.605) 1.051 1.345 ( -0.860 0.000 0.605) 1.051 1.381 ( -0.817 0.000 -0.127) 0.827 1.381 ( 0.817 0.000 0.127) 0.827 1.421 ( 0.910 0.000 -0.634) 1.109 1.421 ( -0.910 0.000 0.634) 1.109 1.451 ( -1.261 0.000 -1.569) 2.013 1.451 ( 1.261 0.000 1.569) 2.013 1.526 ( 1.089 0.000 -0.502) 1.199 1.526 ( -1.089 0.000 0.502) 1.199 1.602 ( -0.480 0.000 -0.765) 0.903 1.602 ( 0.480 0.000 0.765) 0.903 1.614 ( -0.558 0.000 -0.627) 0.839 1.614 ( 0.558 0.000 0.627) 0.839 1.643 ( -0.171 0.000 -0.734) 0.754 1.643 ( 0.171 0.000 0.734) 0.754 1.653 ( 0.623 0.000 -1.453) 1.581 1.653 ( -0.623 0.000 1.453) 1.581 1.690 ( -0.717 0.000 -0.207) 0.746 1.690 ( 0.717 0.000 0.207) 0.746 1.697 ( -0.346 0.000 -1.044) 1.100 1.697 ( 0.346 0.000 1.044) 1.100 1.748 ( -0.809 0.000 -0.157) 0.824 1.748 ( 0.809 0.000 0.157) 0.824 1.836 ( -0.218 0.000 -1.422) 1.438 1.836 ( 0.218 0.000 1.422) 1.438 1.952 ( 1.288 0.000 -2.041) 2.413 1.952 ( -1.288 0.000 2.041) 2.413 1.981 ( -0.082 0.000 -0.733) 0.738 1.981 ( 0.082 0.000 0.733) 0.738 2.015 ( -1.211 0.000 -0.403) 1.277 2.015 ( 1.211 0.000 0.403) 1.277 2.046 ( 0.079 0.000 -1.953) 1.955 2.046 ( -0.079 0.000 1.953) 1.955 2.093 ( 0.563 0.000 -1.313) 1.429 2.093 ( -0.563 0.000 1.313) 1.429 2.211 ( 0.869 0.000 -1.170) 1.457 2.211 ( -0.869 0.000 1.170) 1.457 2.219 ( -0.098 0.000 -0.300) 0.315 2.219 ( 0.098 0.000 0.300) 0.315 2.273 ( -0.695 0.000 0.035) 0.696 2.273 ( 0.695 0.000 -0.035) 0.696 2.347 ( 0.782 0.000 -1.654) 1.829 2.347 ( -0.782 0.000 1.654) 1.829 2.484 ( -0.622 0.000 -1.030) 1.203 2.484 ( 0.622 0.000 1.030) 1.203 2.579 ( 1.642 0.000 -0.614) 1.754 2.579 ( -1.642 0.000 0.614) 1.754 2.687 ( 0.888 0.000 -0.478) 1.008 2.687 ( -0.888 0.000 0.478) 1.008 2.706 ( 0.749 0.000 -3.779) 3.853 2.706 ( -0.749 0.000 3.779) 3.853 2.817 ( 0.603 0.000 -3.292) 3.347 2.817 ( -0.603 0.000 3.292) 3.347 3.002 ( -0.652 0.000 -0.761) 1.002 3.002 ( 0.652 0.000 0.761) 1.002 3.049 ( -0.090 0.000 -1.472) 1.475 3.049 ( 0.090 0.000 1.472) 1.475 3.080 ( 0.609 0.000 -0.619) 0.868 3.080 ( -0.609 0.000 0.619) 0.868 3.152 ( 0.199 0.000 -0.600) 0.632 3.152 ( -0.199 0.000 0.600) 0.632 3.252 ( -0.115 0.000 -1.007) 1.014 3.252 ( 0.115 0.000 1.007) 1.014 3.284 ( 0.811 0.000 -1.664) 1.851 3.284 ( -0.811 0.000 1.664) 1.851 3.335 ( -0.455 0.000 -0.097) 0.465 3.335 ( 0.455 0.000 0.097) 0.465 3.344 ( 0.214 0.000 -0.717) 0.748 3.344 ( -0.214 0.000 0.717) 0.748 3.388 ( 0.374 0.000 -1.464) 1.511 3.388 ( -0.374 0.000 1.464) 1.511 3.467 ( -0.444 0.000 -0.928) 1.029 3.467 ( 0.444 0.000 0.928) 1.029 3.524 ( 0.596 0.000 -0.369) 0.701 3.524 ( -0.596 0.000 0.369) 0.701 3.557 ( 1.208 0.000 -1.450) 1.887 3.557 ( -1.208 0.000 1.450) 1.887 3.591 ( 0.219 0.000 -1.444) 1.461 3.591 ( -0.219 0.000 1.444) 1.461 3.616 ( -0.170 0.000 -0.324) 0.366 3.616 ( 0.170 0.000 0.324) 0.366 3.726 ( 1.214 0.000 -1.726) 2.110 3.726 ( -1.214 0.000 1.726) 2.110 3.792 ( 0.929 0.000 -0.734) 1.184 3.792 ( -0.929 0.000 0.734) 1.184 3.820 ( 0.894 0.000 -0.623) 1.090 3.820 ( -0.894 0.000 0.623) 1.090 3.900 ( 0.250 0.000 -1.446) 1.468 3.900 ( -0.250 0.000 1.446) 1.468 3.976 ( -1.835 0.000 -1.180) 2.182 3.976 ( 1.835 0.000 1.180) 2.182 4.032 ( 0.159 0.000 -0.649) 0.668 4.032 ( -0.159 0.000 0.649) 0.668 4.082 ( 0.221 0.000 -0.363) 0.425 4.082 ( -0.221 0.000 0.363) 0.425 4.151 ( 0.240 0.000 -0.815) 0.849 4.151 ( -0.240 0.000 0.815) 0.849 4.178 ( -1.197 0.000 -0.360) 1.250 4.178 ( 1.197 0.000 0.360) 1.250 4.186 ( -0.383 0.000 -0.752) 0.844 4.186 ( 0.383 0.000 0.752) 0.844 4.225 ( -0.641 0.000 -0.367) 0.738 4.225 ( 0.641 0.000 0.367) 0.738 4.304 ( -0.392 0.000 -0.081) 0.401 4.304 ( 0.392 0.000 0.081) 0.401 4.367 ( 0.611 0.000 -1.692) 1.799 4.367 ( -0.611 0.000 1.692) 1.799 4.395 ( -0.863 0.000 -1.204) 1.481 4.395 ( 0.863 0.000 1.204) 1.481 4.404 ( -0.314 0.000 -1.108) 1.152 4.404 ( 0.314 0.000 1.108) 1.152 4.443 ( -0.026 0.000 -1.664) 1.665 4.443 ( 0.026 0.000 1.664) 1.665 4.514 ( 0.468 0.000 -0.796) 0.924 4.514 ( -0.468 0.000 0.796) 0.924 4.573 ( -0.462 0.000 -1.779) 1.838 4.573 ( 0.462 0.000 1.779) 1.838 4.654 ( -2.136 0.000 -2.603) 3.367 4.654 ( 2.136 0.000 2.603) 3.367 4.704 ( 1.018 0.000 -1.280) 1.636 4.704 ( -1.018 0.000 1.280) 1.636 4.792 ( 0.175 0.000 -1.356) 1.368 4.792 ( -0.175 0.000 1.356) 1.368 4.911 ( 1.044 0.000 -0.974) 1.428 4.911 ( -1.044 0.000 0.974) 1.428 5.028 ( 0.136 0.000 -0.055) 0.147 5.028 ( -0.136 0.000 0.055) 0.147 5.076 ( 1.259 0.000 -1.570) 2.012 5.076 ( -1.259 0.000 1.570) 2.012 5.206 ( -0.734 0.000 -1.015) 1.253 5.206 ( 0.734 0.000 1.015) 1.253 5.385 ( 1.450 0.000 -2.955) 3.291 5.385 ( -1.450 0.000 2.955) 3.291 5.455 ( -0.916 0.000 -0.550) 1.069 5.455 ( 0.916 0.000 0.550) 1.069 5.482 ( 0.838 0.000 -0.884) 1.218 5.482 ( -0.838 0.000 0.884) 1.218 5.577 ( -1.313 0.000 -2.297) 2.646 5.577 ( 1.313 0.000 2.297) 2.646 5.597 ( -0.299 0.000 -0.269) 0.403 5.597 ( 0.299 0.000 0.269) 0.403 5.708 ( -2.049 0.000 0.391) 2.086 5.708 ( 2.049 0.000 -0.391) 2.086 5.881 ( 0.586 0.000 -2.036) 2.118 5.881 ( -0.586 0.000 2.036) 2.118 5.933 ( -0.227 0.000 -0.710) 0.745 5.933 ( 0.227 0.000 0.710) 0.745 6.253 ( -1.379 0.000 -1.299) 1.894 6.253 ( 1.379 0.000 1.299) 1.894 12.152 ( -0.846 0.000 -0.834) 1.188 12.152 ( 0.846 0.000 0.834) 1.188 12.438 ( -0.542 0.000 -1.032) 1.166 12.438 ( 0.542 0.000 1.032) 1.166 12.768 ( 3.666 0.000 -4.638) 5.912 12.768 ( -3.666 0.000 4.638) 5.912 13.235 ( 0.666 0.000 -0.747) 1.001 13.235 ( -0.666 0.000 0.747) 1.001 14.035 ( 0.121 0.000 -0.056) 0.133 14.035 ( -0.121 0.000 0.056) 0.133 14.282 ( 0.231 0.000 -0.234) 0.329 14.282 ( -0.231 0.000 0.234) 0.329 14.609 ( 0.415 0.000 -0.291) 0.507 14.609 ( -0.415 0.000 0.291) 0.507 15.680 ( 0.419 0.000 -0.487) 0.642 15.680 ( -0.419 0.000 0.487) 0.642 17.933 ( 0.897 0.000 -1.443) 1.699 17.933 ( -0.897 0.000 1.443) 1.699 18.293 ( 4.888 0.000 -1.781) 5.203 18.293 ( -4.888 0.000 1.781) 5.203 36.554 ( -0.010 0.000 -0.036) 0.038 36.554 ( 0.010 0.000 0.036) 0.038 36.828 ( 0.230 0.000 -0.281) 0.363 36.828 ( -0.230 0.000 0.281) 0.363 ======================= Grid point 47 (25/28) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -0.134 3.227 -5.181) 6.105 0.568 ( 0.134 3.227 5.181) 6.105 0.671 ( 1.971 -5.070 -8.428) 10.031 0.671 ( -1.971 -5.070 8.428) 10.031 0.763 ( -1.094 0.131 -3.995) 4.144 0.763 ( 1.094 0.131 3.995) 4.144 0.838 ( 0.112 3.188 -1.018) 3.348 0.838 ( -0.112 3.188 1.018) 3.348 0.940 ( -1.360 -1.807 -1.432) 2.677 0.940 ( 1.360 -1.807 1.432) 2.677 1.032 ( -0.882 -0.957 -0.570) 1.421 1.032 ( 0.882 -0.957 0.570) 1.421 1.094 ( -0.124 0.998 -0.647) 1.196 1.094 ( 0.124 0.998 0.647) 1.196 1.127 ( -0.236 0.014 -1.269) 1.291 1.127 ( 0.236 0.014 1.269) 1.291 1.163 ( 1.550 1.522 -2.918) 3.638 1.163 ( -1.550 1.522 2.918) 3.638 1.375 ( -0.559 0.803 -0.509) 1.103 1.375 ( 0.559 0.803 0.509) 1.103 1.414 ( -0.376 -0.446 -0.189) 0.613 1.414 ( 0.376 -0.446 0.189) 0.613 1.445 ( -0.256 1.114 -1.289) 1.723 1.445 ( 0.256 1.114 1.289) 1.723 1.517 ( -0.770 -1.811 -0.988) 2.202 1.517 ( 0.770 -1.811 0.988) 2.202 1.565 ( -0.156 -0.042 -1.077) 1.089 1.565 ( 0.156 -0.042 1.077) 1.089 1.597 ( 0.785 0.061 -0.962) 1.243 1.597 ( -0.785 0.061 0.962) 1.243 1.620 ( 0.032 -1.446 -1.538) 2.111 1.620 ( -0.032 -1.446 1.538) 2.111 1.653 ( -0.267 0.401 -1.351) 1.434 1.653 ( 0.267 0.401 1.351) 1.434 1.689 ( 0.469 0.368 -0.877) 1.060 1.689 ( -0.469 0.368 0.877) 1.060 1.719 ( 0.985 0.021 -0.807) 1.273 1.719 ( -0.985 0.021 0.807) 1.273 1.752 ( 0.297 -0.409 -0.868) 1.005 1.752 ( -0.297 -0.409 0.868) 1.005 1.799 ( -0.811 1.005 -0.775) 1.507 1.799 ( 0.811 1.005 0.775) 1.507 1.835 ( 0.567 0.600 -2.177) 2.328 1.835 ( -0.567 0.600 2.177) 2.328 1.861 ( -0.013 -1.678 -1.611) 2.326 1.861 ( 0.013 -1.678 1.611) 2.326 1.924 ( -0.585 -0.095 -0.364) 0.695 1.924 ( 0.585 -0.095 0.364) 0.695 1.985 ( 0.799 0.867 -0.762) 1.404 1.985 ( -0.799 0.867 0.762) 1.404 2.038 ( -1.039 1.298 -2.185) 2.745 2.038 ( 1.039 1.298 2.185) 2.745 2.077 ( -1.058 -1.793 -1.199) 2.403 2.077 ( 1.058 -1.793 1.199) 2.403 2.135 ( 0.281 0.881 -1.840) 2.059 2.135 ( -0.281 0.881 1.840) 2.059 2.228 ( 0.367 -1.395 -1.309) 1.948 2.228 ( -0.367 -1.395 1.309) 1.948 2.275 ( -0.002 1.373 -1.823) 2.282 2.275 ( 0.002 1.373 1.823) 2.282 2.318 ( -0.388 -1.149 -1.248) 1.740 2.318 ( 0.388 -1.149 1.248) 1.740 2.515 ( 0.286 1.688 -1.065) 2.017 2.515 ( -0.286 1.688 1.065) 2.017 2.575 ( 0.475 1.038 -2.164) 2.447 2.575 ( -0.475 1.038 2.164) 2.447 2.604 ( -0.875 0.432 -0.752) 1.232 2.604 ( 0.875 0.432 0.752) 1.232 2.673 ( 1.704 -4.259 -1.803) 4.929 2.673 ( -1.704 -4.259 1.803) 4.929 2.825 ( 0.421 1.039 -0.821) 1.390 2.825 ( -0.421 1.039 0.821) 1.390 2.960 ( 0.048 -0.256 -0.492) 0.557 2.960 ( -0.048 -0.256 0.492) 0.557 3.055 ( -0.057 0.653 -0.120) 0.667 3.055 ( 0.057 0.653 0.120) 0.667 3.119 ( -0.189 -0.889 -0.497) 1.036 3.119 ( 0.189 -0.889 0.497) 1.036 3.148 ( 0.317 0.402 -1.116) 1.228 3.148 ( -0.317 0.402 1.116) 1.228 3.243 ( 0.119 0.489 -0.151) 0.525 3.243 ( -0.119 0.489 0.151) 0.525 3.265 ( -0.384 -0.709 -0.837) 1.162 3.265 ( 0.384 -0.709 0.837) 1.162 3.346 ( 1.123 1.638 -2.270) 3.016 3.346 ( -1.123 1.638 2.270) 3.016 3.397 ( 0.029 -1.334 -2.119) 2.504 3.397 ( -0.029 -1.334 2.119) 2.504 3.414 ( 0.537 0.385 -0.575) 0.876 3.414 ( -0.537 0.385 0.575) 0.876 3.464 ( -0.463 0.510 -0.537) 0.874 3.464 ( 0.463 0.510 0.537) 0.874 3.528 ( 0.137 -0.417 -0.742) 0.862 3.528 ( -0.137 -0.417 0.742) 0.862 3.536 ( 0.224 -1.856 -1.020) 2.129 3.536 ( -0.224 -1.856 1.020) 2.129 3.613 ( 0.021 0.147 -1.606) 1.612 3.613 ( -0.021 0.147 1.606) 1.612 3.663 ( 0.433 1.688 -1.448) 2.266 3.663 ( -0.433 1.688 1.448) 2.266 3.699 ( 0.084 1.175 -0.914) 1.491 3.699 ( -0.084 1.175 0.914) 1.491 3.740 ( -0.409 -1.628 -0.914) 1.911 3.740 ( 0.409 -1.628 0.914) 1.911 3.859 ( -0.073 1.152 -0.887) 1.456 3.859 ( 0.073 1.152 0.887) 1.456 3.902 ( 0.747 -0.310 -0.970) 1.263 3.902 ( -0.747 -0.310 0.970) 1.263 3.945 ( 0.014 -0.973 -2.052) 2.271 3.945 ( -0.014 -0.973 2.052) 2.271 4.071 ( -0.181 1.242 -0.256) 1.281 4.071 ( 0.181 1.242 0.256) 1.281 4.120 ( 0.382 0.319 -0.775) 0.921 4.120 ( -0.382 0.319 0.775) 0.921 4.152 ( -0.024 0.027 -0.281) 0.284 4.152 ( 0.024 0.027 0.281) 0.284 4.168 ( 0.140 -0.486 -0.299) 0.587 4.168 ( -0.140 -0.486 0.299) 0.587 4.208 ( -0.380 0.061 -1.232) 1.291 4.208 ( 0.380 0.061 1.232) 1.291 4.241 ( -0.857 -1.041 -0.852) 1.595 4.241 ( 0.857 -1.041 0.852) 1.595 4.293 ( -0.197 0.589 -0.352) 0.714 4.293 ( 0.197 0.589 0.352) 0.714 4.348 ( -0.621 1.025 -0.874) 1.484 4.348 ( 0.621 1.025 0.874) 1.484 4.377 ( -0.734 -1.232 -1.455) 2.043 4.377 ( 0.734 -1.232 1.455) 2.043 4.404 ( 0.201 1.686 -1.257) 2.113 4.404 ( -0.201 1.686 1.257) 2.113 4.444 ( 0.850 -0.279 -1.463) 1.714 4.444 ( -0.850 -0.279 1.463) 1.714 4.552 ( 0.473 0.892 -1.550) 1.850 4.552 ( -0.473 0.892 1.550) 1.850 4.575 ( -0.387 1.072 -0.590) 1.284 4.575 ( 0.387 1.072 0.590) 1.284 4.613 ( -0.031 -2.078 -1.931) 2.837 4.613 ( 0.031 -2.078 1.931) 2.837 4.728 ( 0.381 -1.050 -0.323) 1.162 4.728 ( -0.381 -1.050 0.323) 1.162 4.798 ( 0.584 -0.717 -0.911) 1.298 4.798 ( -0.584 -0.717 0.911) 1.298 4.842 ( 0.111 -0.750 -0.954) 1.218 4.842 ( -0.111 -0.750 0.954) 1.218 5.046 ( 0.151 0.447 -0.613) 0.774 5.046 ( -0.151 0.447 0.613) 0.774 5.131 ( -0.103 -0.040 -0.456) 0.469 5.131 ( 0.103 -0.040 0.456) 0.469 5.210 ( -0.290 1.467 -1.167) 1.897 5.210 ( 0.290 1.467 1.167) 1.897 5.378 ( -0.016 0.169 -0.179) 0.247 5.378 ( 0.016 0.169 0.179) 0.247 5.488 ( -0.877 0.710 -0.530) 1.247 5.488 ( 0.877 0.710 0.530) 1.247 5.520 ( -1.539 -1.111 -0.901) 2.101 5.520 ( 1.539 -1.111 0.901) 2.101 5.563 ( -1.322 0.534 -0.912) 1.692 5.563 ( 1.322 0.534 0.912) 1.692 5.578 ( -1.290 -0.313 -0.551) 1.437 5.578 ( 1.290 -0.313 0.551) 1.437 5.763 ( 0.367 0.031 -0.855) 0.931 5.763 ( -0.367 0.031 0.855) 0.931 5.804 ( 0.139 -0.284 -0.277) 0.421 5.804 ( -0.139 -0.284 0.277) 0.421 5.906 ( -1.133 -0.248 -0.252) 1.186 5.906 ( 1.133 -0.248 0.252) 1.186 6.305 ( -0.305 0.234 -0.634) 0.741 6.305 ( 0.305 0.234 0.634) 0.741 12.072 ( -0.232 0.031 -0.087) 0.250 12.072 ( 0.232 0.031 0.087) 0.250 12.581 ( -0.332 -2.185 -2.534) 3.363 12.581 ( 0.332 -2.185 2.534) 3.363 12.842 ( 1.077 1.338 -2.017) 2.649 12.842 ( -1.077 1.338 2.017) 2.649 13.268 ( 0.084 -0.276 -0.434) 0.521 13.268 ( -0.084 -0.276 0.434) 0.521 14.035 ( 0.002 -0.017 -0.078) 0.080 14.035 ( -0.002 -0.017 0.078) 0.080 14.289 ( 0.020 -0.049 -0.078) 0.094 14.289 ( -0.020 -0.049 0.078) 0.094 14.595 ( 0.079 -0.016 -0.321) 0.331 14.595 ( -0.079 -0.016 0.321) 0.331 15.668 ( 0.130 0.010 -0.296) 0.324 15.668 ( -0.130 0.010 0.296) 0.324 17.924 ( 0.548 0.627 -0.923) 1.243 17.924 ( -0.548 0.627 0.923) 1.243 18.243 ( -0.496 0.186 -2.075) 2.142 18.243 ( 0.496 0.186 2.075) 2.142 36.557 ( -0.009 0.007 0.000) 0.011 36.557 ( 0.009 0.007 -0.000) 0.011 36.818 ( 0.066 -0.012 -0.140) 0.156 36.818 ( -0.066 -0.012 0.140) 0.156 ======================= Grid point 49 (26/28) ======================= q-point: ( 0.17 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 2.278 2.594 -8.309) 8.998 0.583 ( 0.027 -2.231 -4.187) 4.744 0.647 ( 1.609 -1.021 -1.263) 2.286 0.702 ( 2.379 -3.917 -1.970) 4.988 0.772 ( -1.232 0.823 2.135) 2.599 0.803 ( -2.622 -1.957 2.140) 3.910 0.834 ( 0.228 5.242 -0.529) 5.273 0.855 ( 1.256 2.321 1.079) 2.851 0.912 ( -0.270 -1.500 0.758) 1.702 0.951 ( 0.731 -3.429 -0.812) 3.599 0.998 ( -2.490 0.625 -0.417) 2.601 1.037 ( -1.080 -2.071 -0.508) 2.391 1.070 ( 1.604 3.245 -5.904) 6.926 1.087 ( -1.508 2.032 -0.684) 2.621 1.114 ( -0.717 0.714 -1.877) 2.132 1.127 ( 0.471 -0.081 -0.861) 0.984 1.145 ( 0.324 0.649 0.348) 0.805 1.158 ( 0.758 -0.476 0.559) 1.055 1.354 ( 0.387 0.523 -1.801) 1.915 1.366 ( -0.001 -0.531 -2.541) 2.596 1.400 ( 0.266 0.775 -1.293) 1.531 1.414 ( 0.488 -0.594 -1.454) 1.645 1.426 ( -0.618 1.535 -0.712) 1.802 1.455 ( -0.183 0.675 0.670) 0.968 1.476 ( -1.679 -0.223 -1.747) 2.433 1.510 ( -0.318 -1.092 -1.315) 1.739 1.567 ( 0.005 0.064 0.283) 0.291 1.577 ( -0.269 -0.100 -0.410) 0.501 1.580 ( -1.287 -0.256 -0.801) 1.537 1.595 ( 0.077 -1.550 0.078) 1.554 1.600 ( 0.773 0.297 -1.058) 1.344 1.628 ( 0.277 -0.174 -0.227) 0.398 1.641 ( -0.005 -0.824 -0.615) 1.029 1.655 ( -0.447 -0.652 0.291) 0.842 1.678 ( -0.666 0.446 -0.478) 0.933 1.683 ( -1.465 0.101 0.852) 1.697 1.701 ( -1.338 1.047 0.587) 1.798 1.716 ( -0.496 0.253 -1.106) 1.238 1.739 ( -1.837 0.156 -0.663) 1.959 1.749 ( -0.728 -1.748 -1.280) 2.286 1.788 ( -1.231 0.008 0.336) 1.276 1.794 ( -1.300 -0.170 -0.628) 1.454 1.824 ( 0.518 1.462 -0.947) 1.817 1.852 ( 0.139 -0.670 0.213) 0.716 1.878 ( 0.350 -0.727 3.697) 3.784 1.887 ( 0.513 -1.257 2.464) 2.813 1.941 ( 1.292 0.956 1.505) 2.202 1.957 ( 1.335 -0.447 1.135) 1.808 1.991 ( 0.173 1.361 0.701) 1.540 1.999 ( 0.971 0.346 -0.005) 1.031 2.017 ( 0.313 1.326 1.168) 1.794 2.060 ( -0.543 -1.993 1.037) 2.312 2.070 ( 0.902 1.014 0.253) 1.381 2.101 ( 0.427 -0.824 0.456) 1.034 2.146 ( 0.955 0.974 2.013) 2.431 2.165 ( 0.092 -0.314 3.610) 3.625 2.225 ( 0.160 -0.813 -0.321) 0.889 2.234 ( -0.717 -1.070 0.630) 1.434 2.254 ( -0.204 0.833 -0.210) 0.883 2.267 ( -0.887 0.076 -1.018) 1.353 2.324 ( 0.174 0.305 2.374) 2.400 2.341 ( 0.275 -1.024 1.644) 1.956 2.502 ( -0.069 1.993 -1.442) 2.461 2.511 ( -0.674 1.426 0.137) 1.583 2.562 ( 0.372 1.195 -1.275) 1.787 2.585 ( -0.630 1.198 1.930) 2.357 2.602 ( 0.590 -1.401 0.243) 1.540 2.641 ( 1.928 1.165 1.207) 2.556 2.665 ( -1.334 -4.363 1.914) 4.947 2.694 ( 1.726 -3.315 -0.252) 3.746 2.821 ( -0.475 1.427 0.372) 1.550 2.831 ( 0.040 0.453 0.414) 0.615 2.960 ( -0.006 0.181 0.775) 0.796 2.969 ( 0.076 -0.694 1.108) 1.310 3.052 ( -0.100 0.783 -0.153) 0.804 3.060 ( 0.306 0.371 -0.065) 0.485 3.104 ( -0.369 -0.229 -1.389) 1.455 3.122 ( 0.245 -1.599 -0.483) 1.688 3.134 ( -0.378 0.963 -1.035) 1.463 3.152 ( 0.142 -0.484 -0.382) 0.633 3.241 ( -0.553 0.479 0.905) 1.164 3.246 ( -0.115 0.052 0.591) 0.604 3.267 ( 0.748 0.644 0.547) 1.129 3.287 ( 0.600 -0.551 1.351) 1.577 3.336 ( -0.184 1.042 -0.556) 1.195 3.357 ( 0.347 1.216 0.260) 1.291 3.365 ( -0.764 -0.671 -1.970) 2.217 3.396 ( -1.244 -0.324 -0.079) 1.288 3.402 ( -0.605 0.069 -1.185) 1.332 3.419 ( 0.578 -1.212 -0.428) 1.409 3.454 ( -0.143 1.905 0.068) 1.912 3.477 ( 0.443 -0.164 0.498) 0.686 3.526 ( 0.238 0.539 -0.434) 0.732 3.529 ( 0.056 -2.001 -0.568) 2.081 3.535 ( -0.300 -1.116 0.924) 1.479 3.545 ( -0.260 -1.401 1.231) 1.883 3.582 ( -0.331 0.762 -2.564) 2.696 3.603 ( -0.353 -0.960 -1.769) 2.043 3.666 ( 0.021 2.504 0.809) 2.631 3.670 ( 0.269 2.218 -1.229) 2.550 3.706 ( -0.095 -0.417 1.782) 1.832 3.715 ( 0.643 0.947 0.231) 1.167 3.731 ( 0.235 -1.110 0.510) 1.244 3.759 ( 0.529 -1.487 1.205) 1.986 3.847 ( 0.092 1.567 -1.004) 1.863 3.863 ( -0.413 0.847 0.332) 1.000 3.897 ( -0.663 -0.361 0.450) 0.879 3.902 ( 0.252 -1.601 -1.379) 2.128 3.936 ( 0.490 1.057 -0.258) 1.193 3.966 ( -0.228 -1.727 1.954) 2.618 4.056 ( -0.541 0.900 -1.438) 1.781 4.068 ( -0.278 0.488 -0.803) 0.980 4.109 ( 0.313 0.298 -2.219) 2.261 4.113 ( -0.531 0.800 -0.267) 0.996 4.148 ( 0.017 -0.309 -0.348) 0.465 4.155 ( -0.014 0.011 0.123) 0.125 4.172 ( -0.205 0.206 0.639) 0.702 4.174 ( 0.079 -0.094 0.499) 0.514 4.184 ( -0.376 -0.297 0.147) 0.501 4.191 ( -1.032 -1.538 -0.607) 1.949 4.250 ( 0.247 0.576 0.451) 0.772 4.266 ( 0.842 -0.297 -0.466) 1.007 4.292 ( -0.178 0.930 0.413) 1.033 4.310 ( 0.250 0.231 1.027) 1.082 4.333 ( -0.059 1.307 0.353) 1.355 4.353 ( -0.363 -0.641 -0.375) 0.826 4.366 ( 0.482 0.067 0.037) 0.488 4.389 ( 0.021 -0.318 -0.537) 0.625 4.405 ( 0.321 0.946 0.636) 1.184 4.420 ( 0.272 0.453 1.394) 1.491 4.448 ( -0.414 0.244 1.334) 1.418 4.454 ( 1.032 -0.143 -0.326) 1.091 4.537 ( -0.074 1.438 -2.017) 2.479 4.558 ( -0.011 0.040 0.779) 0.780 4.563 ( -0.912 -0.435 -0.449) 1.106 4.575 ( -0.322 -0.719 -1.789) 1.955 4.594 ( -0.454 1.100 1.111) 1.628 4.635 ( 0.706 -2.632 1.333) 3.034 4.725 ( -0.463 -0.630 0.226) 0.814 4.730 ( -0.080 -0.981 -0.646) 1.177 4.798 ( -0.715 0.372 1.071) 1.340 4.822 ( -0.360 -0.504 -1.947) 2.043 4.836 ( 1.885 -0.797 2.387) 3.144 4.856 ( 1.385 -1.333 0.756) 2.065 5.035 ( -0.596 0.719 -1.257) 1.566 5.046 ( -0.272 0.005 -0.612) 0.669 5.113 ( -1.604 -0.072 -0.156) 1.613 5.113 ( -0.903 -0.139 -0.936) 1.308 5.208 ( -0.023 2.925 1.469) 3.273 5.235 ( 0.333 0.820 2.040) 2.224 5.392 ( 1.171 0.243 0.742) 1.407 5.396 ( 1.315 -0.171 0.845) 1.573 5.433 ( -3.527 0.572 -0.137) 3.575 5.461 ( -2.150 -1.583 -2.700) 3.797 5.513 ( -0.780 0.948 0.479) 1.318 5.527 ( -1.791 0.283 -0.394) 1.855 5.553 ( 1.299 -0.205 0.554) 1.427 5.561 ( 0.736 -0.517 -0.106) 0.906 5.592 ( 0.568 0.989 0.360) 1.196 5.613 ( 1.716 -0.087 0.202) 1.730 5.726 ( -2.178 0.223 -1.880) 2.886 5.746 ( -1.371 -1.174 -0.706) 1.938 5.826 ( 1.205 -0.136 1.810) 2.179 5.832 ( 1.273 -0.609 2.129) 2.555 5.890 ( -0.205 1.389 -0.224) 1.421 5.924 ( 0.891 -1.632 -0.529) 1.933 6.283 ( -0.316 1.166 -2.375) 2.665 6.304 ( 0.091 -0.727 -1.401) 1.581 12.082 ( 0.365 0.521 1.787) 1.897 12.093 ( 0.880 -0.477 1.949) 2.191 12.554 ( -0.443 0.673 -2.504) 2.630 12.609 ( -1.135 -4.518 1.568) 4.915 12.769 ( -2.998 2.745 -4.234) 5.870 12.804 ( -1.382 -0.110 -4.499) 4.708 13.259 ( -0.817 0.040 0.011) 0.818 13.263 ( -1.039 -0.235 0.377) 1.130 14.035 ( 0.210 0.027 -0.384) 0.439 14.036 ( 0.169 -0.093 -0.249) 0.315 14.287 ( 0.105 -0.001 -0.517) 0.528 14.288 ( 0.042 -0.065 -0.324) 0.333 14.597 ( 0.232 0.131 0.056) 0.272 14.600 ( 0.007 -0.165 0.625) 0.647 15.671 ( 0.375 0.078 -0.152) 0.412 15.672 ( 0.089 -0.058 0.406) 0.420 17.927 ( 0.595 0.585 -0.279) 0.880 17.928 ( 0.357 0.520 0.103) 0.639 18.237 ( 0.432 2.262 0.672) 2.399 18.290 ( -0.145 -2.357 5.005) 5.534 36.556 ( 0.070 0.031 -0.226) 0.239 36.556 ( 0.093 -0.004 -0.238) 0.255 36.820 ( 0.173 0.018 0.127) 0.215 36.821 ( 0.034 -0.033 0.399) 0.402 ======================= Grid point 50 (27/28) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 2.770 2.728 -9.560) 10.320 0.548 ( -1.471 -5.160 0.039) 5.366 0.575 ( 0.484 -1.091 -14.205) 14.255 0.618 ( -2.995 -3.447 -13.494) 14.246 0.745 ( -0.125 0.645 1.016) 1.210 0.791 ( -3.944 -2.620 3.581) 5.937 0.834 ( 0.757 4.257 2.272) 4.884 0.883 ( 1.111 3.398 0.989) 3.709 0.917 ( -0.269 -1.166 2.056) 2.379 0.969 ( -1.647 -1.929 1.794) 3.107 1.013 ( 0.658 1.592 -0.400) 1.768 1.014 ( 0.401 1.773 2.880) 3.405 1.043 ( 1.910 -0.501 -3.727) 4.217 1.054 ( 1.067 -0.289 -1.295) 1.702 1.126 ( 0.310 0.889 0.627) 1.131 1.135 ( 0.427 0.398 1.216) 1.349 1.161 ( 0.453 0.656 0.415) 0.899 1.172 ( 0.149 -0.553 0.168) 0.597 1.350 ( 0.926 0.189 -1.689) 1.935 1.359 ( 1.223 -0.294 -1.103) 1.673 1.392 ( -0.015 0.980 -0.734) 1.224 1.399 ( -0.925 0.579 -0.335) 1.141 1.411 ( 0.587 -0.139 -1.768) 1.868 1.428 ( -1.211 -0.644 -1.611) 2.116 1.460 ( -0.221 1.940 0.105) 1.955 1.492 ( -0.565 -0.315 -1.160) 1.329 1.545 ( -0.905 0.870 -0.807) 1.493 1.549 ( -1.250 0.102 -0.219) 1.273 1.582 ( -0.306 -0.454 0.991) 1.132 1.601 ( 0.914 -1.722 -0.487) 2.010 1.612 ( 0.430 -0.582 0.481) 0.869 1.624 ( -0.113 -0.791 -1.215) 1.454 1.636 ( -0.214 0.681 0.729) 1.020 1.650 ( -0.235 0.255 0.046) 0.350 1.661 ( -1.534 0.840 0.419) 1.798 1.672 ( -0.487 0.996 -0.112) 1.114 1.677 ( -1.231 0.568 0.169) 1.366 1.698 ( -1.262 -0.208 0.363) 1.330 1.703 ( -1.437 -0.677 0.193) 1.600 1.725 ( -0.387 -1.813 -0.840) 2.036 1.739 ( -1.555 -0.070 -3.116) 3.483 1.757 ( -0.906 -1.663 -2.557) 3.182 1.831 ( 0.142 1.148 0.537) 1.275 1.849 ( -0.448 -0.318 -0.037) 0.550 1.912 ( 0.776 -0.781 1.315) 1.716 1.922 ( 0.069 -1.337 2.251) 2.619 1.973 ( 0.930 0.865 1.055) 1.651 1.984 ( 0.865 -0.037 0.633) 1.072 1.998 ( 0.231 1.149 0.698) 1.364 2.015 ( 0.541 -0.352 0.068) 0.649 2.044 ( 0.613 0.930 0.636) 1.282 2.066 ( -0.346 -0.491 0.178) 0.626 2.082 ( 0.851 0.317 -0.210) 0.933 2.104 ( 0.152 -0.219 -0.555) 0.615 2.187 ( 0.818 -0.036 1.808) 1.985 2.196 ( -0.291 -0.511 2.227) 2.304 2.219 ( -0.419 0.091 0.139) 0.451 2.224 ( -0.740 -0.626 0.340) 1.027 2.256 ( 0.480 0.376 0.208) 0.644 2.264 ( -0.132 -0.506 1.330) 1.429 2.351 ( -0.094 0.448 2.019) 2.071 2.357 ( -0.120 0.013 1.049) 1.056 2.490 ( -0.096 1.866 -0.143) 1.874 2.502 ( -0.252 0.603 -0.298) 0.719 2.567 ( 0.833 1.381 0.204) 1.626 2.596 ( -0.791 1.340 1.694) 2.300 2.618 ( 0.855 -2.503 1.072) 2.854 2.662 ( -0.886 -3.939 0.969) 4.152 2.684 ( 1.591 1.235 0.966) 2.234 2.718 ( 0.952 -1.962 0.035) 2.181 2.815 ( -0.579 1.343 0.266) 1.487 2.831 ( -0.250 -0.138 -0.436) 0.521 2.977 ( 0.374 0.157 1.772) 1.818 2.986 ( 0.204 -0.811 1.675) 1.872 3.046 ( -0.181 0.449 -0.471) 0.675 3.057 ( -0.198 -0.455 -0.949) 1.071 3.088 ( 0.221 0.995 -0.844) 1.323 3.113 ( -0.874 1.276 -0.816) 1.749 3.123 ( 0.465 -1.871 -0.430) 1.975 3.145 ( -0.257 -1.388 -0.657) 1.557 3.248 ( -0.142 0.632 1.500) 1.634 3.254 ( 0.207 0.012 0.620) 0.654 3.284 ( 0.215 1.168 0.679) 1.368 3.309 ( 0.299 1.231 1.213) 1.754 3.322 ( -0.223 -0.997 -1.709) 1.991 3.341 ( -0.031 -0.561 -0.513) 0.760 3.367 ( 0.706 0.863 -0.543) 1.240 3.372 ( -0.707 1.285 -1.008) 1.780 3.379 ( -0.438 -0.136 -0.766) 0.893 3.408 ( -0.639 -0.422 -1.146) 1.378 3.465 ( 0.583 0.945 0.954) 1.464 3.488 ( 0.306 0.026 0.510) 0.595 3.515 ( -0.524 -1.038 -0.815) 1.420 3.523 ( -0.484 0.344 -1.792) 1.888 3.538 ( 0.035 -1.401 0.973) 1.706 3.548 ( -0.372 -0.462 0.884) 1.065 3.567 ( 0.273 0.119 -0.376) 0.480 3.581 ( -0.006 -1.217 -1.513) 1.942 3.660 ( 0.356 1.804 -1.352) 2.282 3.666 ( -0.628 1.740 0.228) 1.864 3.714 ( -0.466 -0.245 0.959) 1.094 3.715 ( 0.243 0.021 -0.669) 0.712 3.764 ( 1.078 0.055 1.817) 2.114 3.781 ( 0.298 -0.950 1.333) 1.664 3.844 ( 0.644 1.734 -0.927) 2.069 3.855 ( -0.854 1.246 0.464) 1.580 3.887 ( -0.616 -1.002 0.038) 1.176 3.891 ( 0.135 -1.710 -1.077) 2.025 3.948 ( 0.627 1.105 0.621) 1.414 3.976 ( -0.614 -1.620 1.487) 2.284 4.028 ( -0.586 -0.137 -1.761) 1.861 4.041 ( -0.467 -0.761 -2.716) 2.858 4.100 ( 0.238 1.470 -0.296) 1.518 4.105 ( -0.125 1.408 -0.207) 1.428 4.146 ( 0.246 -0.898 -0.457) 1.037 4.153 ( -0.520 -0.775 0.393) 1.013 4.165 ( -0.243 0.354 0.105) 0.442 4.175 ( -0.327 -0.807 -0.169) 0.887 4.189 ( 0.615 0.787 0.683) 1.210 4.200 ( 0.539 -0.223 1.235) 1.366 4.248 ( -0.387 0.793 -0.119) 0.890 4.254 ( -0.336 1.338 -1.935) 2.376 4.291 ( -0.047 -0.248 -0.222) 0.336 4.306 ( -0.957 -0.403 -0.102) 1.043 4.351 ( 0.281 0.298 1.312) 1.375 4.359 ( 0.457 -0.245 0.999) 1.126 4.371 ( 0.695 0.495 -0.536) 1.008 4.392 ( 0.328 -0.644 0.241) 0.762 4.415 ( 0.127 0.774 0.507) 0.934 4.430 ( -0.164 0.076 0.571) 0.599 4.443 ( -1.304 0.734 0.122) 1.501 4.455 ( -0.191 0.014 -1.377) 1.390 4.525 ( 0.154 0.444 -0.741) 0.877 4.529 ( -0.276 -0.398 -1.717) 1.784 4.561 ( -0.387 0.182 1.092) 1.173 4.580 ( 1.162 -0.854 1.350) 1.975 4.612 ( 0.512 1.953 1.483) 2.505 4.663 ( 0.876 -2.440 1.019) 2.785 4.703 ( -1.612 -0.494 -0.911) 1.916 4.710 ( -1.052 -0.910 -1.479) 2.031 4.786 ( -0.562 0.100 -0.682) 0.890 4.797 ( -0.361 -0.806 -1.583) 1.813 4.887 ( 0.611 -0.374 2.161) 2.277 4.894 ( 0.349 -0.679 1.562) 1.739 5.014 ( 0.851 0.387 -1.327) 1.623 5.030 ( 0.271 -0.648 -0.844) 1.098 5.084 ( -1.189 0.532 -0.483) 1.389 5.094 ( -1.478 -0.150 0.245) 1.506 5.231 ( 0.222 3.466 2.274) 4.152 5.257 ( 0.168 1.736 0.913) 1.968 5.380 ( -2.239 -0.740 0.525) 2.415 5.394 ( -0.791 -1.485 -2.931) 3.380 5.430 ( 1.326 0.463 1.160) 1.822 5.440 ( 1.559 -0.417 1.247) 2.040 5.494 ( -1.242 0.747 -0.447) 1.516 5.501 ( -1.116 0.477 0.503) 1.314 5.570 ( 0.679 1.364 -0.316) 1.556 5.584 ( 1.317 0.199 0.434) 1.401 5.597 ( -0.118 0.314 0.111) 0.353 5.637 ( 1.139 -0.516 0.040) 1.251 5.668 ( -1.289 0.173 -2.509) 2.826 5.712 ( -1.846 -2.199 -0.418) 2.901 5.864 ( 0.725 -0.219 0.566) 0.946 5.866 ( 0.481 -0.301 1.374) 1.486 5.907 ( 0.859 0.694 2.346) 2.593 5.930 ( 0.414 -1.179 0.238) 1.272 6.255 ( 0.250 1.372 -2.306) 2.695 6.282 ( -0.308 -1.008 -2.401) 2.622 12.119 ( 1.059 0.772 2.781) 3.074 12.135 ( 0.852 -0.618 2.700) 2.898 12.491 ( -2.203 1.210 -4.676) 5.308 12.519 ( -4.198 -1.165 -5.849) 7.293 12.745 ( 1.578 0.388 -0.430) 1.681 12.763 ( -0.035 -0.732 -0.239) 0.771 13.243 ( -0.661 0.127 -0.384) 0.775 13.246 ( -1.127 -0.067 0.196) 1.146 14.034 ( 0.229 0.019 -0.358) 0.426 14.036 ( 0.131 -0.091 -0.276) 0.319 14.283 ( 0.179 0.058 -0.517) 0.550 14.285 ( 0.006 -0.043 -0.286) 0.290 14.603 ( 0.328 0.115 0.124) 0.369 14.606 ( -0.039 -0.182 0.521) 0.553 15.676 ( 0.410 0.079 -0.129) 0.437 15.678 ( 0.044 -0.064 0.380) 0.387 17.936 ( 0.656 0.478 -0.221) 0.841 17.936 ( 0.401 0.459 0.111) 0.620 18.259 ( 1.134 2.124 0.707) 2.509 18.313 ( -2.649 -2.639 3.651) 5.226 36.555 ( 0.067 0.045 -0.213) 0.228 36.555 ( 0.070 0.007 -0.241) 0.252 36.825 ( 0.201 0.034 0.099) 0.227 36.826 ( 0.005 -0.030 0.383) 0.384 ======================= Grid point 51 (28/28) ======================= q-point: (-0.50 0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( -3.360 0.627 0.314) 3.432 0.432 ( 3.360 0.627 -0.314) 3.432 0.542 ( 3.850 -4.768 -6.780) 9.139 0.542 ( -3.850 -4.768 6.780) 9.139 0.756 ( 1.981 -0.157 -2.281) 3.025 0.756 ( -1.981 -0.157 2.281) 3.025 0.882 ( -0.601 3.002 -2.472) 3.935 0.882 ( 0.601 3.002 2.472) 3.935 0.957 ( -0.182 -2.572 -3.434) 4.294 0.957 ( 0.182 -2.572 3.434) 4.294 0.997 ( 3.241 3.183 -6.107) 7.611 0.997 ( -3.241 3.183 6.107) 7.611 1.076 ( -0.037 -0.716 -1.170) 1.372 1.076 ( 0.037 -0.716 1.170) 1.372 1.138 ( -0.278 0.437 -0.837) 0.984 1.138 ( 0.278 0.437 0.837) 0.984 1.169 ( -0.155 -0.008 -0.468) 0.493 1.169 ( 0.155 -0.008 0.468) 0.493 1.354 ( -0.396 0.742 -0.071) 0.844 1.354 ( 0.396 0.742 0.071) 0.844 1.391 ( 0.273 0.759 -0.325) 0.869 1.391 ( -0.273 0.759 0.325) 0.869 1.408 ( 0.562 -0.999 -0.934) 1.479 1.408 ( -0.562 -0.999 0.934) 1.479 1.467 ( -0.795 0.921 -0.718) 1.413 1.467 ( 0.795 0.921 0.718) 1.413 1.535 ( 0.201 0.919 -0.268) 0.979 1.535 ( -0.201 0.919 0.268) 0.979 1.592 ( -0.153 -1.362 -1.374) 1.940 1.592 ( 0.153 -1.362 1.374) 1.940 1.626 ( -0.353 0.585 -0.447) 0.817 1.626 ( 0.353 0.585 0.447) 0.817 1.635 ( -0.419 -0.606 -0.941) 1.196 1.635 ( 0.419 -0.606 0.941) 1.196 1.657 ( -0.278 1.248 -0.457) 1.358 1.657 ( 0.278 1.248 0.457) 1.358 1.681 ( -0.189 -0.635 -1.227) 1.395 1.681 ( 0.189 -0.635 1.227) 1.395 1.698 ( -0.346 0.329 -1.576) 1.647 1.698 ( 0.346 0.329 1.576) 1.647 1.727 ( -0.233 -2.110 -1.312) 2.496 1.727 ( 0.233 -2.110 1.312) 2.496 1.840 ( -0.012 0.397 -0.767) 0.864 1.840 ( 0.012 0.397 0.767) 0.864 1.930 ( 0.642 -1.263 -0.942) 1.702 1.930 ( -0.642 -1.263 0.942) 1.702 1.991 ( -0.184 0.853 -0.372) 0.949 1.991 ( 0.184 0.853 0.372) 0.949 2.014 ( -0.284 -0.126 -0.855) 0.910 2.014 ( 0.284 -0.126 0.855) 0.910 2.054 ( -0.263 0.587 -0.615) 0.889 2.054 ( 0.263 0.587 0.615) 0.889 2.096 ( -0.023 -0.400 -0.903) 0.988 2.096 ( 0.023 -0.400 0.903) 0.988 2.203 ( 0.345 -0.262 -0.448) 0.623 2.203 ( -0.345 -0.262 0.448) 0.623 2.218 ( 0.322 -0.021 -0.412) 0.523 2.218 ( -0.322 -0.021 0.412) 0.523 2.269 ( -0.357 -0.206 -0.025) 0.413 2.269 ( 0.357 -0.206 0.025) 0.413 2.359 ( 0.477 0.623 -0.782) 1.107 2.359 ( -0.477 0.623 0.782) 1.107 2.495 ( -0.003 0.756 -0.726) 1.048 2.495 ( 0.003 0.756 0.726) 1.048 2.587 ( -0.561 1.356 -0.427) 1.528 2.587 ( 0.561 1.356 0.427) 1.528 2.648 ( -0.033 -3.088 -1.749) 3.549 2.648 ( 0.033 -3.088 1.749) 3.549 2.715 ( -0.083 0.186 -1.623) 1.636 2.715 ( 0.083 0.186 1.623) 1.636 2.817 ( 0.060 0.161 -1.256) 1.268 2.817 ( -0.060 0.161 1.256) 1.268 2.998 ( -0.000 -0.384 -0.512) 0.640 2.998 ( 0.000 -0.384 0.512) 0.640 3.043 ( -0.023 -0.289 -0.670) 0.730 3.043 ( 0.023 -0.289 0.670) 0.730 3.093 ( -0.684 1.464 -0.152) 1.623 3.093 ( 0.684 1.464 0.152) 1.623 3.132 ( -0.584 -1.893 -0.268) 1.999 3.132 ( 0.584 -1.893 0.268) 1.999 3.259 ( -0.041 0.496 -0.292) 0.578 3.259 ( 0.041 0.496 0.292) 0.578 3.295 ( 0.074 0.731 -1.919) 2.055 3.295 ( -0.074 0.731 1.919) 2.055 3.332 ( 0.145 -0.204 -1.958) 1.974 3.332 ( -0.145 -0.204 1.958) 1.974 3.360 ( 0.421 1.414 -0.490) 1.554 3.360 ( -0.421 1.414 0.490) 1.554 3.387 ( -0.553 -0.188 -0.689) 0.903 3.387 ( 0.553 -0.188 0.689) 0.903 3.489 ( -0.968 -0.740 -1.253) 1.748 3.489 ( 0.968 -0.740 1.253) 1.748 3.500 ( -0.336 0.742 -0.690) 1.067 3.500 ( 0.336 0.742 0.690) 1.067 3.549 ( 0.002 -1.091 -0.375) 1.154 3.549 ( -0.002 -1.091 0.375) 1.154 3.571 ( 0.220 -0.363 -0.775) 0.884 3.571 ( -0.220 -0.363 0.775) 0.884 3.658 ( 0.956 1.300 -1.468) 2.181 3.658 ( -0.956 1.300 1.468) 2.181 3.714 ( 0.408 0.234 -0.634) 0.789 3.714 ( -0.408 0.234 0.634) 0.789 3.788 ( 0.411 -0.480 -0.817) 1.033 3.788 ( -0.411 -0.480 0.817) 1.033 3.847 ( 0.872 1.774 -0.960) 2.198 3.847 ( -0.872 1.774 0.960) 2.198 3.884 ( 0.215 -1.404 -0.761) 1.611 3.884 ( -0.215 -1.404 0.761) 1.611 3.970 ( -0.208 -0.188 -1.152) 1.186 3.970 ( 0.208 -0.188 1.152) 1.186 4.014 ( 0.178 -0.963 -1.198) 1.548 4.014 ( -0.178 -0.963 1.198) 1.548 4.103 ( 0.388 1.566 -0.775) 1.790 4.103 ( -0.388 1.566 0.775) 1.790 4.148 ( 0.568 -0.949 -0.566) 1.242 4.148 ( -0.568 -0.949 0.566) 1.242 4.169 ( -0.218 -0.169 -0.280) 0.393 4.169 ( 0.218 -0.169 0.280) 0.393 4.208 ( -0.593 1.109 -0.429) 1.329 4.208 ( 0.593 1.109 0.429) 1.329 4.239 ( 0.253 0.704 -0.471) 0.884 4.239 ( -0.253 0.704 0.471) 0.884 4.291 ( 0.003 -0.677 -0.107) 0.686 4.291 ( -0.003 -0.677 0.107) 0.686 4.364 ( 0.173 -0.039 -0.823) 0.842 4.364 ( -0.173 -0.039 0.823) 0.842 4.388 ( -0.398 -0.460 -0.897) 1.084 4.388 ( 0.398 -0.460 0.897) 1.084 4.422 ( 0.309 1.234 -0.557) 1.389 4.422 ( -0.309 1.234 0.557) 1.389 4.437 ( 0.114 -0.274 -0.909) 0.957 4.437 ( -0.114 -0.274 0.909) 0.957 4.519 ( 0.317 -0.152 -0.283) 0.451 4.519 ( -0.317 -0.152 0.283) 0.451 4.587 ( -0.704 1.464 -1.465) 2.187 4.587 ( 0.704 1.464 1.465) 2.187 4.652 ( -1.709 -0.803 -2.642) 3.247 4.652 ( 1.709 -0.803 2.642) 3.247 4.683 ( -0.393 -1.081 -0.738) 1.367 4.683 ( 0.393 -1.081 0.738) 1.367 4.780 ( 0.193 -0.727 -0.828) 1.119 4.780 ( -0.193 -0.727 0.828) 1.119 4.899 ( 0.642 -0.611 -0.895) 1.260 4.899 ( -0.642 -0.611 0.895) 1.260 5.033 ( -0.754 0.479 -0.307) 0.945 5.033 ( 0.754 0.479 0.307) 0.945 5.071 ( 0.305 -0.413 -0.877) 1.017 5.071 ( -0.305 -0.413 0.877) 1.017 5.255 ( 0.181 3.089 -1.635) 3.499 5.255 ( -0.181 3.089 1.635) 3.499 5.368 ( 0.954 -1.388 -2.152) 2.733 5.368 ( -0.954 -1.388 2.152) 2.733 5.458 ( -0.591 0.341 -0.607) 0.913 5.458 ( 0.591 0.341 0.607) 0.913 5.486 ( -0.933 -0.017 -0.037) 0.934 5.486 ( 0.933 -0.017 0.037) 0.934 5.582 ( -0.587 0.237 -0.629) 0.892 5.582 ( 0.587 0.237 0.629) 0.892 5.617 ( -1.464 2.290 -0.813) 2.837 5.617 ( 1.464 2.290 0.813) 2.837 5.677 ( -1.948 -2.746 -0.010) 3.367 5.677 ( 1.948 -2.746 0.010) 3.367 5.872 ( 0.246 -0.541 -0.825) 1.017 5.872 ( -0.246 -0.541 0.825) 1.017 5.936 ( -0.397 0.203 -0.306) 0.540 5.936 ( 0.397 0.203 0.306) 0.540 6.254 ( -0.679 0.057 -0.657) 0.947 6.254 ( 0.679 0.057 0.657) 0.947 12.156 ( -0.469 0.190 -0.404) 0.647 12.156 ( 0.469 0.190 0.404) 0.647 12.439 ( -0.280 0.092 -0.510) 0.589 12.439 ( 0.280 0.092 0.510) 0.589 12.764 ( 1.766 -0.237 -2.266) 2.883 12.764 ( -1.766 -0.237 2.266) 2.883 13.235 ( 0.331 0.011 -0.368) 0.495 13.235 ( -0.331 0.011 0.368) 0.495 14.035 ( 0.057 -0.027 -0.028) 0.069 14.035 ( -0.057 -0.027 0.028) 0.069 14.283 ( 0.121 0.026 -0.119) 0.172 14.283 ( -0.121 0.026 0.119) 0.172 14.608 ( 0.215 -0.047 -0.151) 0.267 14.608 ( -0.215 -0.047 0.151) 0.267 15.680 ( 0.207 0.006 -0.244) 0.320 15.680 ( -0.207 0.006 0.244) 0.320 17.941 ( 0.469 0.447 -0.756) 0.995 17.941 ( -0.469 0.447 0.756) 0.995 18.289 ( 0.411 -0.230 -0.360) 0.592 18.289 ( -0.411 -0.230 0.360) 0.592 36.554 ( -0.002 0.032 -0.020) 0.038 36.554 ( 0.002 0.032 0.020) 0.038 36.828 ( 0.116 0.004 -0.141) 0.182 36.828 ( -0.116 0.004 0.141) 0.182 =================== 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 6.750 10.237 25.680 0.000 -0.622 0.000 3/13824 20.0 1.763 2.854 6.922 0.000 -0.102 0.000 3/13824 30.0 0.956 1.560 3.727 0.000 -0.032 0.000 3/13824 40.0 0.654 1.073 2.531 0.000 -0.012 0.000 3/13824 50.0 0.498 0.821 1.915 0.000 -0.004 0.000 3/13824 60.0 0.403 0.667 1.542 0.000 -0.001 0.000 3/13824 70.0 0.339 0.563 1.292 0.000 0.001 0.000 3/13824 80.0 0.294 0.488 1.114 0.000 0.002 0.000 3/13824 90.0 0.260 0.431 0.980 0.000 0.003 0.000 3/13824 100.0 0.233 0.387 0.875 0.000 0.003 0.000 3/13824 110.0 0.211 0.351 0.792 0.000 0.003 0.000 3/13824 120.0 0.193 0.321 0.723 0.000 0.003 0.000 3/13824 130.0 0.178 0.297 0.665 0.000 0.003 0.000 3/13824 140.0 0.166 0.275 0.617 0.000 0.003 0.000 3/13824 150.0 0.155 0.257 0.575 0.000 0.003 0.000 3/13824 160.0 0.145 0.241 0.538 0.000 0.003 0.000 3/13824 170.0 0.137 0.227 0.506 0.000 0.003 0.000 3/13824 180.0 0.129 0.215 0.478 0.000 0.002 0.000 3/13824 190.0 0.122 0.204 0.452 0.000 0.002 0.000 3/13824 200.0 0.116 0.194 0.430 0.000 0.002 0.000 3/13824 210.0 0.111 0.185 0.409 0.000 0.002 0.000 3/13824 220.0 0.106 0.176 0.391 0.000 0.002 0.000 3/13824 230.0 0.101 0.169 0.374 0.000 0.002 0.000 3/13824 240.0 0.097 0.162 0.358 0.000 0.002 0.000 3/13824 250.0 0.093 0.155 0.344 0.000 0.002 0.000 3/13824 260.0 0.090 0.150 0.330 0.000 0.002 0.000 3/13824 270.0 0.087 0.144 0.318 0.000 0.002 0.000 3/13824 280.0 0.084 0.139 0.307 0.000 0.002 0.000 3/13824 290.0 0.081 0.134 0.296 0.000 0.001 0.000 3/13824 300.0 0.078 0.130 0.286 0.000 0.001 0.000 3/13824 310.0 0.076 0.126 0.277 0.000 0.001 0.000 3/13824 320.0 0.073 0.122 0.269 0.000 0.001 0.000 3/13824 330.0 0.071 0.118 0.260 0.000 0.001 0.000 3/13824 340.0 0.069 0.115 0.253 0.000 0.001 0.000 3/13824 350.0 0.067 0.112 0.246 0.000 0.001 0.000 3/13824 360.0 0.065 0.109 0.239 0.000 0.001 0.000 3/13824 370.0 0.064 0.106 0.232 0.000 0.001 0.000 3/13824 380.0 0.062 0.103 0.226 0.000 0.001 0.000 3/13824 390.0 0.060 0.100 0.221 0.000 0.001 0.000 3/13824 400.0 0.059 0.098 0.215 0.000 0.001 0.000 3/13824 410.0 0.057 0.095 0.210 0.000 0.001 0.000 3/13824 420.0 0.056 0.093 0.205 0.000 0.001 0.000 3/13824 430.0 0.055 0.091 0.200 0.000 0.001 0.000 3/13824 440.0 0.054 0.089 0.196 0.000 0.001 0.000 3/13824 450.0 0.052 0.087 0.191 0.000 0.001 0.000 3/13824 460.0 0.051 0.085 0.187 0.000 0.001 0.000 3/13824 470.0 0.050 0.083 0.183 0.000 0.001 0.000 3/13824 480.0 0.049 0.082 0.179 0.000 0.001 0.000 3/13824 490.0 0.048 0.080 0.176 0.000 0.001 0.000 3/13824 500.0 0.047 0.078 0.172 0.000 0.001 0.000 3/13824 510.0 0.046 0.077 0.169 0.000 0.001 0.000 3/13824 520.0 0.045 0.075 0.166 0.000 0.001 0.000 3/13824 530.0 0.045 0.074 0.162 0.000 0.001 0.000 3/13824 540.0 0.044 0.073 0.159 0.000 0.001 0.000 3/13824 550.0 0.043 0.071 0.157 0.000 0.001 0.000 3/13824 560.0 0.042 0.070 0.154 0.000 0.001 0.000 3/13824 570.0 0.041 0.069 0.151 0.000 0.001 0.000 3/13824 580.0 0.041 0.068 0.148 0.000 0.001 0.000 3/13824 590.0 0.040 0.067 0.146 0.000 0.001 0.000 3/13824 600.0 0.039 0.065 0.144 0.000 0.001 0.000 3/13824 610.0 0.039 0.064 0.141 0.000 0.001 0.000 3/13824 620.0 0.038 0.063 0.139 0.000 0.001 0.000 3/13824 630.0 0.037 0.062 0.137 0.000 0.001 0.000 3/13824 640.0 0.037 0.061 0.135 0.000 0.001 0.000 3/13824 650.0 0.036 0.060 0.132 0.000 0.001 0.000 3/13824 660.0 0.036 0.060 0.130 0.000 0.001 0.000 3/13824 670.0 0.035 0.059 0.129 0.000 0.001 0.000 3/13824 680.0 0.035 0.058 0.127 0.000 0.001 0.000 3/13824 690.0 0.034 0.057 0.125 0.000 0.001 0.000 3/13824 700.0 0.034 0.056 0.123 0.000 0.001 0.000 3/13824 710.0 0.033 0.055 0.121 0.000 0.001 0.000 3/13824 720.0 0.033 0.055 0.120 0.000 0.001 0.000 3/13824 730.0 0.032 0.054 0.118 0.000 0.001 0.000 3/13824 740.0 0.032 0.053 0.116 0.000 0.001 0.000 3/13824 750.0 0.032 0.052 0.115 0.000 0.001 0.000 3/13824 760.0 0.031 0.052 0.113 0.000 0.001 0.000 3/13824 770.0 0.031 0.051 0.112 0.000 0.000 0.000 3/13824 780.0 0.030 0.050 0.110 0.000 0.000 0.000 3/13824 790.0 0.030 0.050 0.109 0.000 0.000 0.000 3/13824 800.0 0.030 0.049 0.108 0.000 0.000 0.000 3/13824 810.0 0.029 0.049 0.106 0.000 0.000 0.000 3/13824 820.0 0.029 0.048 0.105 0.000 0.000 0.000 3/13824 830.0 0.029 0.047 0.104 0.000 0.000 0.000 3/13824 840.0 0.028 0.047 0.103 0.000 0.000 0.000 3/13824 850.0 0.028 0.046 0.101 0.000 0.000 0.000 3/13824 860.0 0.028 0.046 0.100 0.000 0.000 0.000 3/13824 870.0 0.027 0.045 0.099 0.000 0.000 0.000 3/13824 880.0 0.027 0.045 0.098 0.000 0.000 0.000 3/13824 890.0 0.027 0.044 0.097 0.000 0.000 0.000 3/13824 900.0 0.026 0.044 0.096 0.000 0.000 0.000 3/13824 910.0 0.026 0.043 0.095 0.000 0.000 0.000 3/13824 920.0 0.026 0.043 0.094 0.000 0.000 0.000 3/13824 930.0 0.025 0.042 0.093 0.000 0.000 0.000 3/13824 940.0 0.025 0.042 0.092 0.000 0.000 0.000 3/13824 950.0 0.025 0.041 0.091 0.000 0.000 0.000 3/13824 960.0 0.025 0.041 0.090 0.000 0.000 0.000 3/13824 970.0 0.024 0.041 0.089 0.000 0.000 0.000 3/13824 980.0 0.024 0.040 0.088 0.000 0.000 0.000 3/13824 990.0 0.024 0.040 0.087 0.000 0.000 0.000 3/13824 1000.0 0.024 0.039 0.086 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m634.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:52:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|