----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:07:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 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 10.536299221710603 0.000000000000000 0.000000000000000 b 0.000000000000000 17.033659110000002 0.000000000000000 c -7.295326311433801 0.000000000000000 11.860953360858668 Atomic positions (fractional): *1 C 0.06955301346569 0.53062442594739 0.66425337105692 12.011 *2 C 0.87589861419569 0.41480757403937 0.38271095014992 12.011 3 C 0.87589861419569 0.08519242596063 0.88271095014992 12.011 4 C 0.12410138580431 0.58519242596063 0.61728904985008 12.011 5 C 0.06955301346569 0.96937557405261 0.16425337105692 12.011 6 C 0.93044698653431 0.46937557405261 0.33574662894308 12.011 7 C 0.93044698653431 0.03062442594739 0.83574662894308 12.011 8 C 0.12410138580431 0.91480757403937 0.11728904985008 12.011 *9 Y 0.99080548491216 0.55473403519994 0.24558720800743 88.906 *10 Y 0.65561734094997 0.44205446859092 0.19572551590647 88.906 11 Y 0.65561734094997 0.05794553140908 0.69572551590647 88.906 12 Y 0.34438265905003 0.55794553140908 0.80427448409353 88.906 13 Y 0.00919451508784 0.44526596480006 0.75441279199257 88.906 *14 Y 0.84635650459341 0.54074596995414 0.46516484158879 88.906 15 Y 0.34438265905003 0.94205446859092 0.30427448409353 88.906 16 Y 0.00919451508784 0.05473403519994 0.25441279199257 88.906 *17 Y 0.79757426084135 0.31936039708670 0.44747550358325 88.906 18 Y 0.20242573915865 0.81936039708669 0.05252449641675 88.906 19 Y 0.20242573915865 0.68063960291331 0.55252449641675 88.906 20 Y 0.79757426084135 0.18063960291330 0.94747550358325 88.906 21 Y 0.15364349540659 0.04074596995414 0.03483515841121 88.906 22 Y 0.15364349540659 0.45925403004586 0.53483515841121 88.906 23 Y 0.84635650459341 0.95925403004586 0.96516484158879 88.906 *24 Y 0.01548340411511 0.65721619203292 0.71889257146490 88.906 25 Y 0.98451659588489 0.15721619203292 0.78110742853510 88.906 26 Y 0.98451659588489 0.34278380796708 0.28110742853510 88.906 27 Y 0.99080548491216 0.94526596480006 0.74558720800743 88.906 28 Y 0.01548340411511 0.84278380796708 0.21889257146490 88.906 *29 I 0.68131647994094 0.94004079028749 0.53838620118769 126.904 *30 I 0.49500335443399 0.18343370995004 0.74743512409869 126.904 31 I 0.49500335443399 0.31656629004996 0.24743512409869 126.904 32 I 0.50499664556601 0.81656629004996 0.25256487590131 126.904 *33 I 0.89987791836264 0.69902551965630 0.33013660275288 126.904 34 I 0.10012208163736 0.19902551965630 0.16986339724712 126.904 35 I 0.10012208163736 0.30097448034370 0.66986339724712 126.904 36 I 0.89987791836264 0.80097448034370 0.83013660275288 126.904 *37 I 0.09579530998114 0.80995459332912 0.64149427030414 126.904 38 I 0.90420469001886 0.30995459332912 0.85850572969586 126.904 39 I 0.90420469001886 0.19004540667088 0.35850572969586 126.904 40 I 0.09579530998114 0.69004540667088 0.14149427030414 126.904 *41 I 0.71089413063965 0.82424308675683 0.03227258961067 126.904 42 I 0.28910586936035 0.32424308675683 0.46772741038933 126.904 43 I 0.28910586936035 0.17575691324317 0.96772741038933 126.904 44 I 0.71089413063965 0.67575691324317 0.53227258961067 126.904 *45 I 0.47355375544081 0.06492254635052 0.23766882950927 126.904 46 I 0.52644624455919 0.56492254635052 0.26233117049073 126.904 47 I 0.52644624455919 0.93507745364948 0.76233117049073 126.904 48 I 0.47355375544081 0.43507745364948 0.73766882950927 126.904 49 I 0.50499664556601 0.68343370995004 0.75256487590131 126.904 *50 I 0.09359261248601 0.43416199802790 0.15091715176376 126.904 51 I 0.09359261248601 0.06583800197210 0.65091715176376 126.904 52 I 0.90640738751399 0.56583800197210 0.84908284823624 126.904 *53 I 0.30602456185173 0.81601632754956 0.44479322894233 126.904 54 I 0.69397543814827 0.31601632754956 0.05520677105767 126.904 55 I 0.69397543814827 0.18398367245044 0.55520677105767 126.904 56 I 0.30602456185173 0.68398367245044 0.94479322894233 126.904 57 I 0.31868352005906 0.44004079028749 0.96161379881231 126.904 58 I 0.31868352005906 0.05995920971251 0.46161379881231 126.904 59 I 0.68131647994094 0.55995920971251 0.03838620118769 126.904 *60 I 0.30839523883191 0.93464934786847 0.94481309083593 126.904 61 I 0.69160476116809 0.43464934786847 0.55518690916407 126.904 62 I 0.69160476116809 0.06535065213153 0.05518690916407 126.904 63 I 0.30839523883191 0.56535065213153 0.44481309083593 126.904 64 I 0.90640738751399 0.93416199802790 0.34908284823624 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.536299221710603 0.000000000000000 0.000000000000000 b 0.000000000000000 17.033659110000002 0.000000000000000 c -7.295326311433801 0.000000000000000 11.860953360858668 Atomic positions (fractional): *1 C 0.06955301346569 0.53062442594739 0.66425337105692 12.011 > 1 *2 C 0.87589861419569 0.41480757403937 0.38271095014992 12.011 > 2 3 C 0.87589861419569 0.08519242596063 0.88271095014992 12.011 > 3 4 C 0.12410138580431 0.58519242596063 0.61728904985008 12.011 > 4 5 C 0.06955301346569 0.96937557405261 0.16425337105692 12.011 > 5 6 C 0.93044698653431 0.46937557405261 0.33574662894308 12.011 > 6 7 C 0.93044698653431 0.03062442594739 0.83574662894308 12.011 > 7 8 C 0.12410138580431 0.91480757403937 0.11728904985008 12.011 > 8 *9 Y 0.99080548491216 0.55473403519994 0.24558720800743 88.906 > 9 *10 Y 0.65561734094997 0.44205446859092 0.19572551590647 88.906 > 10 11 Y 0.65561734094997 0.05794553140908 0.69572551590647 88.906 > 11 12 Y 0.34438265905003 0.55794553140908 0.80427448409353 88.906 > 12 13 Y 0.00919451508784 0.44526596480006 0.75441279199257 88.906 > 13 *14 Y 0.84635650459341 0.54074596995414 0.46516484158879 88.906 > 14 15 Y 0.34438265905003 0.94205446859092 0.30427448409353 88.906 > 15 16 Y 0.00919451508784 0.05473403519994 0.25441279199257 88.906 > 16 *17 Y 0.79757426084135 0.31936039708670 0.44747550358325 88.906 > 17 18 Y 0.20242573915865 0.81936039708669 0.05252449641675 88.906 > 18 19 Y 0.20242573915865 0.68063960291331 0.55252449641675 88.906 > 19 20 Y 0.79757426084135 0.18063960291330 0.94747550358325 88.906 > 20 21 Y 0.15364349540659 0.04074596995414 0.03483515841121 88.906 > 21 22 Y 0.15364349540659 0.45925403004586 0.53483515841121 88.906 > 22 23 Y 0.84635650459341 0.95925403004586 0.96516484158879 88.906 > 23 *24 Y 0.01548340411511 0.65721619203292 0.71889257146490 88.906 > 24 25 Y 0.98451659588489 0.15721619203292 0.78110742853510 88.906 > 25 26 Y 0.98451659588489 0.34278380796708 0.28110742853510 88.906 > 26 27 Y 0.99080548491216 0.94526596480006 0.74558720800743 88.906 > 27 28 Y 0.01548340411511 0.84278380796708 0.21889257146490 88.906 > 28 *29 I 0.68131647994094 0.94004079028749 0.53838620118769 126.904 > 29 *30 I 0.49500335443399 0.18343370995004 0.74743512409869 126.904 > 30 31 I 0.49500335443399 0.31656629004996 0.24743512409869 126.904 > 31 32 I 0.50499664556601 0.81656629004996 0.25256487590131 126.904 > 32 *33 I 0.89987791836264 0.69902551965630 0.33013660275288 126.904 > 33 34 I 0.10012208163736 0.19902551965630 0.16986339724712 126.904 > 34 35 I 0.10012208163736 0.30097448034370 0.66986339724712 126.904 > 35 36 I 0.89987791836264 0.80097448034370 0.83013660275288 126.904 > 36 *37 I 0.09579530998114 0.80995459332912 0.64149427030414 126.904 > 37 38 I 0.90420469001886 0.30995459332912 0.85850572969586 126.904 > 38 39 I 0.90420469001886 0.19004540667088 0.35850572969586 126.904 > 39 40 I 0.09579530998114 0.69004540667088 0.14149427030414 126.904 > 40 *41 I 0.71089413063965 0.82424308675683 0.03227258961067 126.904 > 41 42 I 0.28910586936035 0.32424308675683 0.46772741038933 126.904 > 42 43 I 0.28910586936035 0.17575691324317 0.96772741038933 126.904 > 43 44 I 0.71089413063965 0.67575691324317 0.53227258961067 126.904 > 44 *45 I 0.47355375544081 0.06492254635052 0.23766882950927 126.904 > 45 46 I 0.52644624455919 0.56492254635052 0.26233117049073 126.904 > 46 47 I 0.52644624455919 0.93507745364948 0.76233117049073 126.904 > 47 48 I 0.47355375544081 0.43507745364948 0.73766882950927 126.904 > 48 49 I 0.50499664556601 0.68343370995004 0.75256487590131 126.904 > 49 *50 I 0.09359261248601 0.43416199802790 0.15091715176376 126.904 > 50 51 I 0.09359261248601 0.06583800197210 0.65091715176376 126.904 > 51 52 I 0.90640738751399 0.56583800197210 0.84908284823624 126.904 > 52 *53 I 0.30602456185173 0.81601632754956 0.44479322894233 126.904 > 53 54 I 0.69397543814827 0.31601632754956 0.05520677105767 126.904 > 54 55 I 0.69397543814827 0.18398367245044 0.55520677105767 126.904 > 55 56 I 0.30602456185173 0.68398367245044 0.94479322894233 126.904 > 56 57 I 0.31868352005906 0.44004079028749 0.96161379881231 126.904 > 57 58 I 0.31868352005906 0.05995920971251 0.46161379881231 126.904 > 58 59 I 0.68131647994094 0.55995920971251 0.03838620118769 126.904 > 59 *60 I 0.30839523883191 0.93464934786847 0.94481309083593 126.904 > 60 61 I 0.69160476116809 0.43464934786847 0.55518690916407 126.904 > 61 62 I 0.69160476116809 0.06535065213153 0.05518690916407 126.904 > 62 63 I 0.30839523883191 0.56535065213153 0.44481309083593 126.904 > 63 64 I 0.90640738751399 0.93416199802790 0.34908284823624 126.904 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.072598443421207 0.000000000000000 0.000000000000000 b 0.000000000000000 17.033659110000002 0.000000000000000 c -7.295326311433801 0.000000000000000 11.860953360858668 Atomic positions (fractional): *1 C 0.03477650673285 0.53062442594739 0.66425337105692 12.011 > 1 2 C 0.53477650673285 0.53062442594739 0.66425337105692 12.011 > 1 *3 C 0.43794930709785 0.41480757403937 0.38271095014992 12.011 > 2 4 C 0.93794930709785 0.41480757403937 0.38271095014992 12.011 > 2 5 C 0.43794930709785 0.08519242596063 0.88271095014992 12.011 > 3 6 C 0.93794930709785 0.08519242596063 0.88271095014992 12.011 > 3 7 C 0.06205069290216 0.58519242596063 0.61728904985008 12.011 > 4 8 C 0.56205069290216 0.58519242596063 0.61728904985008 12.011 > 4 9 C 0.03477650673285 0.96937557405261 0.16425337105692 12.011 > 5 10 C 0.53477650673285 0.96937557405261 0.16425337105692 12.011 > 5 11 C 0.46522349326715 0.46937557405261 0.33574662894308 12.011 > 6 12 C 0.96522349326715 0.46937557405261 0.33574662894308 12.011 > 6 13 C 0.46522349326715 0.03062442594739 0.83574662894308 12.011 > 7 14 C 0.96522349326715 0.03062442594739 0.83574662894308 12.011 > 7 15 C 0.06205069290216 0.91480757403937 0.11728904985008 12.011 > 8 16 C 0.56205069290216 0.91480757403937 0.11728904985008 12.011 > 8 *17 Y 0.49540274245608 0.55473403519994 0.24558720800743 88.906 > 9 18 Y 0.99540274245608 0.55473403519994 0.24558720800743 88.906 > 9 *19 Y 0.32780867047499 0.44205446859092 0.19572551590647 88.906 > 10 20 Y 0.82780867047499 0.44205446859092 0.19572551590647 88.906 > 10 21 Y 0.32780867047499 0.05794553140908 0.69572551590647 88.906 > 11 22 Y 0.82780867047499 0.05794553140908 0.69572551590647 88.906 > 11 23 Y 0.17219132952501 0.55794553140908 0.80427448409353 88.906 > 12 24 Y 0.67219132952501 0.55794553140908 0.80427448409353 88.906 > 12 25 Y 0.00459725754392 0.44526596480006 0.75441279199257 88.906 > 13 26 Y 0.50459725754392 0.44526596480006 0.75441279199257 88.906 > 13 *27 Y 0.42317825229671 0.54074596995414 0.46516484158879 88.906 > 14 28 Y 0.92317825229671 0.54074596995414 0.46516484158879 88.906 > 14 29 Y 0.17219132952501 0.94205446859092 0.30427448409353 88.906 > 15 30 Y 0.67219132952501 0.94205446859092 0.30427448409353 88.906 > 15 31 Y 0.00459725754392 0.05473403519994 0.25441279199257 88.906 > 16 32 Y 0.50459725754392 0.05473403519994 0.25441279199257 88.906 > 16 *33 Y 0.39878713042068 0.31936039708670 0.44747550358325 88.906 > 17 34 Y 0.89878713042068 0.31936039708670 0.44747550358325 88.906 > 17 35 Y 0.10121286957932 0.81936039708669 0.05252449641675 88.906 > 18 36 Y 0.60121286957932 0.81936039708669 0.05252449641675 88.906 > 18 37 Y 0.10121286957932 0.68063960291331 0.55252449641675 88.906 > 19 38 Y 0.60121286957932 0.68063960291331 0.55252449641675 88.906 > 19 39 Y 0.39878713042068 0.18063960291330 0.94747550358325 88.906 > 20 40 Y 0.89878713042068 0.18063960291330 0.94747550358325 88.906 > 20 41 Y 0.07682174770329 0.04074596995414 0.03483515841121 88.906 > 21 42 Y 0.57682174770329 0.04074596995414 0.03483515841121 88.906 > 21 43 Y 0.07682174770329 0.45925403004586 0.53483515841121 88.906 > 22 44 Y 0.57682174770329 0.45925403004586 0.53483515841121 88.906 > 22 45 Y 0.42317825229671 0.95925403004586 0.96516484158879 88.906 > 23 46 Y 0.92317825229671 0.95925403004586 0.96516484158879 88.906 > 23 *47 Y 0.00774170205756 0.65721619203292 0.71889257146490 88.906 > 24 48 Y 0.50774170205755 0.65721619203292 0.71889257146490 88.906 > 24 49 Y 0.49225829794245 0.15721619203292 0.78110742853510 88.906 > 25 50 Y 0.99225829794245 0.15721619203292 0.78110742853510 88.906 > 25 51 Y 0.49225829794245 0.34278380796708 0.28110742853510 88.906 > 26 52 Y 0.99225829794245 0.34278380796708 0.28110742853510 88.906 > 26 53 Y 0.49540274245608 0.94526596480006 0.74558720800743 88.906 > 27 54 Y 0.99540274245608 0.94526596480006 0.74558720800743 88.906 > 27 55 Y 0.00774170205756 0.84278380796708 0.21889257146490 88.906 > 28 56 Y 0.50774170205755 0.84278380796708 0.21889257146490 88.906 > 28 *57 I 0.34065823997047 0.94004079028749 0.53838620118769 126.904 > 29 58 I 0.84065823997047 0.94004079028749 0.53838620118769 126.904 > 29 *59 I 0.24750167721700 0.18343370995004 0.74743512409869 126.904 > 30 60 I 0.74750167721700 0.18343370995004 0.74743512409869 126.904 > 30 61 I 0.24750167721700 0.31656629004996 0.24743512409869 126.904 > 31 62 I 0.74750167721700 0.31656629004996 0.24743512409869 126.904 > 31 63 I 0.25249832278300 0.81656629004996 0.25256487590131 126.904 > 32 64 I 0.75249832278300 0.81656629004996 0.25256487590131 126.904 > 32 *65 I 0.44993895918132 0.69902551965630 0.33013660275288 126.904 > 33 66 I 0.94993895918132 0.69902551965630 0.33013660275288 126.904 > 33 67 I 0.05006104081868 0.19902551965630 0.16986339724712 126.904 > 34 68 I 0.55006104081868 0.19902551965630 0.16986339724712 126.904 > 34 69 I 0.05006104081868 0.30097448034370 0.66986339724712 126.904 > 35 70 I 0.55006104081868 0.30097448034370 0.66986339724712 126.904 > 35 71 I 0.44993895918132 0.80097448034370 0.83013660275288 126.904 > 36 72 I 0.94993895918132 0.80097448034370 0.83013660275288 126.904 > 36 *73 I 0.04789765499057 0.80995459332912 0.64149427030414 126.904 > 37 74 I 0.54789765499057 0.80995459332912 0.64149427030414 126.904 > 37 75 I 0.45210234500943 0.30995459332912 0.85850572969586 126.904 > 38 76 I 0.95210234500943 0.30995459332912 0.85850572969586 126.904 > 38 77 I 0.45210234500943 0.19004540667088 0.35850572969586 126.904 > 39 78 I 0.95210234500943 0.19004540667088 0.35850572969586 126.904 > 39 79 I 0.04789765499057 0.69004540667088 0.14149427030414 126.904 > 40 80 I 0.54789765499057 0.69004540667088 0.14149427030414 126.904 > 40 *81 I 0.35544706531982 0.82424308675683 0.03227258961067 126.904 > 41 82 I 0.85544706531982 0.82424308675683 0.03227258961067 126.904 > 41 83 I 0.14455293468018 0.32424308675683 0.46772741038933 126.904 > 42 84 I 0.64455293468018 0.32424308675683 0.46772741038933 126.904 > 42 85 I 0.14455293468018 0.17575691324317 0.96772741038933 126.904 > 43 86 I 0.64455293468018 0.17575691324317 0.96772741038933 126.904 > 43 87 I 0.35544706531982 0.67575691324317 0.53227258961067 126.904 > 44 88 I 0.85544706531982 0.67575691324317 0.53227258961067 126.904 > 44 *89 I 0.23677687772041 0.06492254635052 0.23766882950927 126.904 > 45 90 I 0.73677687772041 0.06492254635052 0.23766882950927 126.904 > 45 91 I 0.26322312227959 0.56492254635052 0.26233117049073 126.904 > 46 92 I 0.76322312227959 0.56492254635052 0.26233117049073 126.904 > 46 93 I 0.26322312227959 0.93507745364948 0.76233117049073 126.904 > 47 94 I 0.76322312227959 0.93507745364948 0.76233117049073 126.904 > 47 95 I 0.23677687772041 0.43507745364948 0.73766882950927 126.904 > 48 96 I 0.73677687772041 0.43507745364948 0.73766882950927 126.904 > 48 97 I 0.25249832278300 0.68343370995004 0.75256487590131 126.904 > 49 98 I 0.75249832278300 0.68343370995004 0.75256487590131 126.904 > 49 *99 I 0.04679630624301 0.43416199802790 0.15091715176376 126.904 > 50 100 I 0.54679630624301 0.43416199802790 0.15091715176376 126.904 > 50 101 I 0.04679630624301 0.06583800197210 0.65091715176376 126.904 > 51 102 I 0.54679630624301 0.06583800197210 0.65091715176376 126.904 > 51 103 I 0.45320369375699 0.56583800197210 0.84908284823624 126.904 > 52 104 I 0.95320369375699 0.56583800197210 0.84908284823624 126.904 > 52 *105 I 0.15301228092587 0.81601632754956 0.44479322894233 126.904 > 53 106 I 0.65301228092587 0.81601632754956 0.44479322894233 126.904 > 53 107 I 0.34698771907413 0.31601632754956 0.05520677105767 126.904 > 54 108 I 0.84698771907413 0.31601632754956 0.05520677105767 126.904 > 54 109 I 0.34698771907413 0.18398367245044 0.55520677105767 126.904 > 55 110 I 0.84698771907413 0.18398367245044 0.55520677105767 126.904 > 55 111 I 0.15301228092587 0.68398367245044 0.94479322894233 126.904 > 56 112 I 0.65301228092587 0.68398367245044 0.94479322894233 126.904 > 56 113 I 0.15934176002953 0.44004079028749 0.96161379881231 126.904 > 57 114 I 0.65934176002953 0.44004079028749 0.96161379881231 126.904 > 57 115 I 0.15934176002953 0.05995920971251 0.46161379881231 126.904 > 58 116 I 0.65934176002953 0.05995920971251 0.46161379881231 126.904 > 58 117 I 0.34065823997047 0.55995920971251 0.03838620118769 126.904 > 59 118 I 0.84065823997047 0.55995920971251 0.03838620118769 126.904 > 59 *119 I 0.15419761941595 0.93464934786847 0.94481309083593 126.904 > 60 120 I 0.65419761941595 0.93464934786847 0.94481309083593 126.904 > 60 121 I 0.34580238058405 0.43464934786847 0.55518690916407 126.904 > 61 122 I 0.84580238058405 0.43464934786847 0.55518690916407 126.904 > 61 123 I 0.34580238058405 0.06535065213153 0.05518690916407 126.904 > 62 124 I 0.84580238058405 0.06535065213153 0.05518690916407 126.904 > 62 125 I 0.15419761941595 0.56535065213153 0.44481309083593 126.904 > 63 126 I 0.65419761941595 0.56535065213153 0.44481309083593 126.904 > 63 127 I 0.45320369375699 0.93416199802790 0.34908284823624 126.904 > 64 128 I 0.95320369375699 0.93416199802790 0.34908284823624 126.904 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3511824 0.0000000 -0.1368567 0.0000000 5.9676442 0.0000000 -0.1368582 0.0000000 6.2725286 -------------------------- Born effective charges -------------------------- 1 C -1.6137547 -0.2185484 0.3037206 -0.2546684 -1.8323981 -0.0273357 0.0171265 0.6696296 -2.4976340 2 C -1.5986448 -0.2407898 0.0705301 -0.0746641 -2.4701555 0.1021985 0.1848016 -0.4053928 -1.7444699 3 C -1.5986448 0.2407898 0.0705301 0.0746641 -2.4701555 -0.1021985 0.1848016 0.4053928 -1.7444699 4 C -1.5986448 -0.2407898 0.0705301 -0.0746641 -2.4701555 0.1021985 0.1848016 -0.4053928 -1.7444699 5 C -1.6137547 0.2185484 0.3037206 0.2546684 -1.8323981 0.0273357 0.0171265 -0.6696296 -2.4976340 6 C -1.6137547 -0.2185484 0.3037206 -0.2546684 -1.8323981 -0.0273357 0.0171265 0.6696296 -2.4976340 7 C -1.6137547 0.2185484 0.3037206 0.2546684 -1.8323981 0.0273357 0.0171265 -0.6696296 -2.4976340 8 C -1.5986448 0.2407898 0.0705301 0.0746641 -2.4701555 -0.1021985 0.1848016 0.4053928 -1.7444699 9 Y 2.5976512 0.6529397 -0.2816648 0.5272282 3.2862634 -0.4510312 -0.4398121 -0.9389052 3.2132611 10 Y 2.4161613 -0.5494417 0.2901980 -0.3989792 2.4506506 0.4077151 0.8861491 0.1676192 3.6973390 11 Y 2.4161613 0.5494417 0.2901980 0.3989792 2.4506506 -0.4077151 0.8861491 -0.1676192 3.6973390 12 Y 2.4161613 -0.5494417 0.2901980 -0.3989792 2.4506506 0.4077151 0.8861491 0.1676192 3.6973390 13 Y 2.5976512 0.6529397 -0.2816648 0.5272282 3.2862634 -0.4510312 -0.4398121 -0.9389052 3.2132611 14 Y 1.8611438 -0.2393414 0.1265450 -0.2846851 2.1204401 0.3730411 0.1741500 0.2751370 2.3793283 15 Y 2.4161613 0.5494417 0.2901980 0.3989792 2.4506506 -0.4077151 0.8861491 -0.1676192 3.6973390 16 Y 2.5976512 -0.6529397 -0.2816648 -0.5272282 3.2862634 0.4510312 -0.4398121 0.9389052 3.2132611 17 Y 2.5674187 0.5118102 -0.3859934 0.6413774 3.4918865 -0.5095076 -0.2700445 -0.1913899 2.6578514 18 Y 2.5674187 -0.5118102 -0.3859934 -0.6413774 3.4918865 0.5095076 -0.2700445 0.1913899 2.6578514 19 Y 2.5674187 0.5118102 -0.3859934 0.6413774 3.4918865 -0.5095076 -0.2700445 -0.1913899 2.6578514 20 Y 2.5674187 -0.5118102 -0.3859934 -0.6413774 3.4918865 0.5095076 -0.2700445 0.1913899 2.6578514 21 Y 1.8611438 0.2393414 0.1265450 0.2846851 2.1204401 -0.3730411 0.1741500 -0.2751370 2.3793283 22 Y 1.8611438 -0.2393414 0.1265450 -0.2846851 2.1204401 0.3730411 0.1741500 0.2751370 2.3793283 23 Y 1.8611438 0.2393414 0.1265450 0.2846851 2.1204401 -0.3730411 0.1741500 -0.2751370 2.3793283 24 Y 2.2549120 -0.5550732 -0.0545727 -0.7198945 2.9061253 0.8054229 -0.2632232 0.8315399 2.7920403 25 Y 2.2549120 0.5550732 -0.0545727 0.7198945 2.9061253 -0.8054229 -0.2632232 -0.8315399 2.7920403 26 Y 2.2549120 -0.5550732 -0.0545727 -0.7198945 2.9061253 0.8054229 -0.2632232 0.8315399 2.7920403 27 Y 2.5976512 -0.6529397 -0.2816648 -0.5272282 3.2862634 0.4510312 -0.4398121 0.9389052 3.2132611 28 Y 2.2549120 0.5550732 -0.0545727 0.7198945 2.9061253 -0.8054229 -0.2632232 -0.8315399 2.7920403 29 I -0.9679002 0.1074645 -0.6844874 0.1074300 -0.6578329 -0.2786298 -0.9441716 -0.2746159 -2.2016162 30 I -1.0330582 0.3508323 -0.3311791 0.3680216 -0.8012566 -0.1057707 -0.2544002 -0.1739336 -1.1202154 31 I -1.0330582 -0.3508323 -0.3311791 -0.3680216 -0.8012566 0.1057707 -0.2544002 0.1739336 -1.1202154 32 I -1.0330582 0.3508323 -0.3311791 0.3680216 -0.8012566 -0.1057707 -0.2544002 -0.1739336 -1.1202154 33 I -0.8259272 -0.3549151 0.1948357 -0.4057872 -1.4761957 0.3523716 0.2187894 0.3540308 -1.2034906 34 I -0.8259272 0.3549151 0.1948357 0.4057872 -1.4761957 -0.3523716 0.2187894 -0.3540308 -1.2034906 35 I -0.8259272 -0.3549151 0.1948357 -0.4057872 -1.4761957 0.3523716 0.2187894 0.3540308 -1.2034906 36 I -0.8259272 0.3549151 0.1948357 0.4057872 -1.4761957 -0.3523716 0.2187894 -0.3540308 -1.2034906 37 I -1.0040745 0.5610538 0.4840712 0.6746653 -1.8445782 -0.4763574 0.5974420 -0.5538990 -0.6870121 38 I -1.0040745 -0.5610538 0.4840712 -0.6746653 -1.8445782 0.4763574 0.5974420 0.5538990 -0.6870121 39 I -1.0040745 0.5610538 0.4840712 0.6746653 -1.8445782 -0.4763574 0.5974420 -0.5538990 -0.6870121 40 I -1.0040745 -0.5610538 0.4840712 -0.6746653 -1.8445782 0.4763574 0.5974420 0.5538990 -0.6870121 41 I -0.9957237 -0.4381387 -0.2235589 -0.4127764 -0.8858220 0.2974478 -0.2122864 0.2598174 -1.1069311 42 I -0.9957237 0.4381387 -0.2235589 0.4127764 -0.8858220 -0.2974478 -0.2122864 -0.2598174 -1.1069311 43 I -0.9957237 -0.4381387 -0.2235589 -0.4127764 -0.8858220 0.2974478 -0.2122864 0.2598174 -1.1069311 44 I -0.9957237 0.4381387 -0.2235589 0.4127764 -0.8858220 -0.2974478 -0.2122864 -0.2598174 -1.1069311 45 I -0.9977820 -0.4624241 -0.2320572 -0.4126619 -0.8765015 0.2374642 -0.2869645 0.2199842 -1.1160452 46 I -0.9977820 0.4624241 -0.2320572 0.4126619 -0.8765015 -0.2374642 -0.2869645 -0.2199842 -1.1160452 47 I -0.9977820 -0.4624241 -0.2320572 -0.4126619 -0.8765015 0.2374642 -0.2869645 0.2199842 -1.1160452 48 I -0.9977820 0.4624241 -0.2320572 0.4126619 -0.8765015 -0.2374642 -0.2869645 -0.2199842 -1.1160452 49 I -1.0330582 -0.3508323 -0.3311791 -0.3680216 -0.8012566 0.1057707 -0.2544002 0.1739336 -1.1202154 50 I -0.9729901 0.1906449 0.4445949 0.1053696 -1.0920424 -0.1002448 0.4327695 -0.0687367 -0.7173022 51 I -0.9729901 -0.1906449 0.4445949 -0.1053696 -1.0920424 0.1002448 0.4327695 0.0687367 -0.7173022 52 I -0.9729901 0.1906449 0.4445949 0.1053696 -1.0920424 -0.1002448 0.4327695 -0.0687367 -0.7173022 53 I -0.9777957 -0.7432083 0.2694156 -0.7762036 -1.5047311 0.9562882 0.1623196 0.8590454 -1.4677097 54 I -0.9777957 0.7432083 0.2694156 0.7762036 -1.5047311 -0.9562882 0.1623196 -0.8590454 -1.4677097 55 I -0.9777957 -0.7432083 0.2694156 -0.7762036 -1.5047311 0.9562882 0.1623196 0.8590454 -1.4677097 56 I -0.9777957 0.7432083 0.2694156 0.7762036 -1.5047311 -0.9562882 0.1623196 -0.8590454 -1.4677097 57 I -0.9679002 -0.1074645 -0.6844874 -0.1074300 -0.6578329 0.2786298 -0.9441716 0.2746159 -2.2016162 58 I -0.9679002 0.1074645 -0.6844874 0.1074300 -0.6578329 -0.2786298 -0.9441716 -0.2746159 -2.2016162 59 I -0.9679002 -0.1074645 -0.6844874 -0.1074300 -0.6578329 0.2786298 -0.9441716 0.2746159 -2.2016162 60 I -0.7096359 -0.0090408 0.0096024 -0.0086266 -0.8138517 0.0901617 -0.0026452 0.0734900 -0.8773938 61 I -0.7096359 0.0090408 0.0096024 0.0086266 -0.8138517 -0.0901617 -0.0026452 -0.0734900 -0.8773938 62 I -0.7096359 -0.0090408 0.0096024 -0.0086266 -0.8138517 0.0901617 -0.0026452 0.0734900 -0.8773938 63 I -0.7096359 0.0090408 0.0096024 0.0086266 -0.8138517 -0.0901617 -0.0026452 -0.0734900 -0.8773938 64 I -0.9729901 -0.1906449 0.4445949 -0.1053696 -1.0920424 0.1002448 0.4327695 0.0687367 -0.7173022 ---------------------------------------------------------------------------- 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) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 267 eigenvectors found. (2) Complementary block size: 59 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 112 (1) Compute compressed projector. (1) Use standard solver. (1) 80 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) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 267 eigenvectors found. (2) Complementary block size: 59 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 112 (1) Compute compressed projector. (1) Use standard solver. (1) 80 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, 80), data: (2048, 112) @ (112, 80) |-- (548, 516), data: False |-- (548, 27), data: (548, 59) @ (59, 27) |-- (298, 267), data: True |-- (250, 222), data: True |-- (500, 478), data: False |-- (500, 16), data: (500, 38) @ (38, 16) |-- (250, 234), data: True |-- (250, 228), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), 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, 80), data: (2048, 112) @ (112, 80) |-- (548, 516), data: False |-- (548, 27), data: (548, 59) @ (59, 27) |-- (298, 267), data: True |-- (250, 222), data: True |-- (500, 478), data: False |-- (500, 16), data: (500, 38) @ (38, 16) |-- (250, 234), data: True |-- (250, 228), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), 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): 0.004 Solver_block: 100 / 1920 - Time: 4.453 Solver_block: 200 / 1920 - Time: 4.782 Solver_block: 300 / 1920 - Time: 4.536 Solver_block: 400 / 1920 - Time: 3.892 Solver_block: 500 / 1920 - Time: 4.529 Solver_block: 600 / 1920 - Time: 4.567 Solver_block: 700 / 1920 - Time: 4.042 Solver_block: 800 / 1920 - Time: 3.591 Solver_block: 900 / 1920 - Time: 3.993 Solver_block: 1000 / 1920 - Time: 4.241 Solver_block: 1100 / 1920 - Time: 4.120 Solver_block: 1200 / 1920 - Time: 4.286 Solver_block: 1300 / 1920 - Time: 4.185 Solver_block: 1400 / 1920 - Time: 3.441 Solver_block: 1500 / 1920 - Time: 3.264 Solver_block: 1600 / 1920 - Time: 5.064 Solver_block: 1700 / 1920 - Time: 5.214 Solver_block: 1800 / 1920 - Time: 3.805 Solver_block: 1900 / 1920 - Time: 3.111 Solver_block: 1920 / 1920 - Time: 0.977 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 82.461 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) 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) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 267 eigenvectors found. (2) Complementary block size: 59 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 112 (1) Compute compressed projector. (1) Use standard solver. (1) 80 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) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 222 eigenvectors found. (2) Block: 548 / 548 (2) 267 eigenvectors found. (2) Complementary block size: 59 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 112 (1) Compute compressed projector. (1) Use standard solver. (1) 80 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, 80), data: (2048, 112) @ (112, 80) |-- (548, 516), data: False |-- (548, 27), data: (548, 59) @ (59, 27) |-- (298, 267), data: True |-- (250, 222), data: True |-- (500, 478), data: False |-- (500, 16), data: (500, 38) @ (38, 16) |-- (250, 234), data: True |-- (250, 228), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), 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, 80), data: (2048, 112) @ (112, 80) |-- (548, 516), data: False |-- (548, 27), data: (548, 59) @ (59, 27) |-- (298, 267), data: True |-- (250, 222), data: True |-- (500, 478), data: False |-- (500, 16), data: (500, 38) @ (38, 16) |-- (250, 234), data: True |-- (250, 228), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), 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 (xy) -0.00000000 (xy) 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 08:10:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:10:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.536299221710603 0.000000000000000 0.000000000000000 b 0.000000000000000 17.033659110000002 0.000000000000000 c -7.295326311433801 0.000000000000000 11.860953360858668 Atomic positions (fractional): 1 C 0.06955301346569 0.53062442594739 0.66425337105692 12.011 2 C 0.87589861419569 0.41480757403937 0.38271095014992 12.011 3 C 0.87589861419569 0.08519242596063 0.88271095014992 12.011 4 C 0.12410138580431 0.58519242596063 0.61728904985008 12.011 5 C 0.06955301346569 0.96937557405261 0.16425337105692 12.011 6 C 0.93044698653431 0.46937557405261 0.33574662894308 12.011 7 C 0.93044698653431 0.03062442594739 0.83574662894308 12.011 8 C 0.12410138580431 0.91480757403937 0.11728904985008 12.011 9 Y 0.99080548491216 0.55473403519994 0.24558720800743 88.906 10 Y 0.65561734094997 0.44205446859092 0.19572551590647 88.906 11 Y 0.65561734094997 0.05794553140908 0.69572551590647 88.906 12 Y 0.34438265905003 0.55794553140908 0.80427448409353 88.906 13 Y 0.00919451508784 0.44526596480006 0.75441279199257 88.906 14 Y 0.84635650459341 0.54074596995414 0.46516484158879 88.906 15 Y 0.34438265905003 0.94205446859092 0.30427448409353 88.906 16 Y 0.00919451508784 0.05473403519994 0.25441279199257 88.906 17 Y 0.79757426084135 0.31936039708670 0.44747550358325 88.906 18 Y 0.20242573915865 0.81936039708669 0.05252449641675 88.906 19 Y 0.20242573915865 0.68063960291331 0.55252449641675 88.906 20 Y 0.79757426084135 0.18063960291330 0.94747550358325 88.906 21 Y 0.15364349540659 0.04074596995414 0.03483515841121 88.906 22 Y 0.15364349540659 0.45925403004586 0.53483515841121 88.906 23 Y 0.84635650459341 0.95925403004586 0.96516484158879 88.906 24 Y 0.01548340411511 0.65721619203292 0.71889257146490 88.906 25 Y 0.98451659588489 0.15721619203292 0.78110742853510 88.906 26 Y 0.98451659588489 0.34278380796708 0.28110742853510 88.906 27 Y 0.99080548491216 0.94526596480006 0.74558720800743 88.906 28 Y 0.01548340411511 0.84278380796708 0.21889257146490 88.906 29 I 0.68131647994094 0.94004079028749 0.53838620118769 126.904 30 I 0.49500335443399 0.18343370995004 0.74743512409869 126.904 31 I 0.49500335443399 0.31656629004996 0.24743512409869 126.904 32 I 0.50499664556601 0.81656629004996 0.25256487590131 126.904 33 I 0.89987791836264 0.69902551965630 0.33013660275288 126.904 34 I 0.10012208163736 0.19902551965630 0.16986339724712 126.904 35 I 0.10012208163736 0.30097448034370 0.66986339724712 126.904 36 I 0.89987791836264 0.80097448034370 0.83013660275288 126.904 37 I 0.09579530998114 0.80995459332912 0.64149427030414 126.904 38 I 0.90420469001886 0.30995459332912 0.85850572969586 126.904 39 I 0.90420469001886 0.19004540667088 0.35850572969586 126.904 40 I 0.09579530998114 0.69004540667088 0.14149427030414 126.904 41 I 0.71089413063965 0.82424308675683 0.03227258961067 126.904 42 I 0.28910586936035 0.32424308675683 0.46772741038933 126.904 43 I 0.28910586936035 0.17575691324317 0.96772741038933 126.904 44 I 0.71089413063965 0.67575691324317 0.53227258961067 126.904 45 I 0.47355375544081 0.06492254635052 0.23766882950927 126.904 46 I 0.52644624455919 0.56492254635052 0.26233117049073 126.904 47 I 0.52644624455919 0.93507745364948 0.76233117049073 126.904 48 I 0.47355375544081 0.43507745364948 0.73766882950927 126.904 49 I 0.50499664556601 0.68343370995004 0.75256487590131 126.904 50 I 0.09359261248601 0.43416199802790 0.15091715176376 126.904 51 I 0.09359261248601 0.06583800197210 0.65091715176376 126.904 52 I 0.90640738751399 0.56583800197210 0.84908284823624 126.904 53 I 0.30602456185173 0.81601632754956 0.44479322894233 126.904 54 I 0.69397543814827 0.31601632754956 0.05520677105767 126.904 55 I 0.69397543814827 0.18398367245044 0.55520677105767 126.904 56 I 0.30602456185173 0.68398367245044 0.94479322894233 126.904 57 I 0.31868352005906 0.44004079028749 0.96161379881231 126.904 58 I 0.31868352005906 0.05995920971251 0.46161379881231 126.904 59 I 0.68131647994094 0.55995920971251 0.03838620118769 126.904 60 I 0.30839523883191 0.93464934786847 0.94481309083593 126.904 61 I 0.69160476116809 0.43464934786847 0.55518690916407 126.904 62 I 0.69160476116809 0.06535065213153 0.05518690916407 126.904 63 I 0.30839523883191 0.56535065213153 0.44481309083593 126.904 64 I 0.90640738751399 0.93416199802790 0.34908284823624 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.072598443421207 0.000000000000000 0.000000000000000 b 0.000000000000000 17.033659110000002 0.000000000000000 c -7.295326311433801 0.000000000000000 11.860953360858668 Atomic positions (fractional): 1 C 0.03477650673285 0.53062442594739 0.66425337105692 12.011 > 1 2 C 0.53477650673285 0.53062442594739 0.66425337105692 12.011 > 1 3 C 0.43794930709785 0.41480757403937 0.38271095014992 12.011 > 3 4 C 0.93794930709785 0.41480757403937 0.38271095014992 12.011 > 3 5 C 0.43794930709785 0.08519242596063 0.88271095014992 12.011 > 5 6 C 0.93794930709785 0.08519242596063 0.88271095014992 12.011 > 5 7 C 0.06205069290216 0.58519242596063 0.61728904985008 12.011 > 7 8 C 0.56205069290216 0.58519242596063 0.61728904985008 12.011 > 7 9 C 0.03477650673285 0.96937557405261 0.16425337105692 12.011 > 9 10 C 0.53477650673285 0.96937557405261 0.16425337105692 12.011 > 9 11 C 0.46522349326715 0.46937557405261 0.33574662894308 12.011 > 11 12 C 0.96522349326715 0.46937557405261 0.33574662894308 12.011 > 11 13 C 0.46522349326715 0.03062442594739 0.83574662894308 12.011 > 13 14 C 0.96522349326715 0.03062442594739 0.83574662894308 12.011 > 13 15 C 0.06205069290216 0.91480757403937 0.11728904985008 12.011 > 15 16 C 0.56205069290216 0.91480757403937 0.11728904985008 12.011 > 15 17 Y 0.49540274245608 0.55473403519994 0.24558720800743 88.906 > 17 18 Y 0.99540274245608 0.55473403519994 0.24558720800743 88.906 > 17 19 Y 0.32780867047499 0.44205446859092 0.19572551590647 88.906 > 19 20 Y 0.82780867047499 0.44205446859092 0.19572551590647 88.906 > 19 21 Y 0.32780867047499 0.05794553140908 0.69572551590647 88.906 > 21 22 Y 0.82780867047499 0.05794553140908 0.69572551590647 88.906 > 21 23 Y 0.17219132952501 0.55794553140908 0.80427448409353 88.906 > 23 24 Y 0.67219132952501 0.55794553140908 0.80427448409353 88.906 > 23 25 Y 0.00459725754392 0.44526596480006 0.75441279199257 88.906 > 25 26 Y 0.50459725754392 0.44526596480006 0.75441279199257 88.906 > 25 27 Y 0.42317825229671 0.54074596995414 0.46516484158879 88.906 > 27 28 Y 0.92317825229671 0.54074596995414 0.46516484158879 88.906 > 27 29 Y 0.17219132952501 0.94205446859092 0.30427448409353 88.906 > 29 30 Y 0.67219132952501 0.94205446859092 0.30427448409353 88.906 > 29 31 Y 0.00459725754392 0.05473403519994 0.25441279199257 88.906 > 31 32 Y 0.50459725754392 0.05473403519994 0.25441279199257 88.906 > 31 33 Y 0.39878713042068 0.31936039708670 0.44747550358325 88.906 > 33 34 Y 0.89878713042068 0.31936039708670 0.44747550358325 88.906 > 33 35 Y 0.10121286957932 0.81936039708669 0.05252449641675 88.906 > 35 36 Y 0.60121286957932 0.81936039708669 0.05252449641675 88.906 > 35 37 Y 0.10121286957932 0.68063960291331 0.55252449641675 88.906 > 37 38 Y 0.60121286957932 0.68063960291331 0.55252449641675 88.906 > 37 39 Y 0.39878713042068 0.18063960291330 0.94747550358325 88.906 > 39 40 Y 0.89878713042068 0.18063960291330 0.94747550358325 88.906 > 39 41 Y 0.07682174770329 0.04074596995414 0.03483515841121 88.906 > 41 42 Y 0.57682174770329 0.04074596995414 0.03483515841121 88.906 > 41 43 Y 0.07682174770329 0.45925403004586 0.53483515841121 88.906 > 43 44 Y 0.57682174770329 0.45925403004586 0.53483515841121 88.906 > 43 45 Y 0.42317825229671 0.95925403004586 0.96516484158879 88.906 > 45 46 Y 0.92317825229671 0.95925403004586 0.96516484158879 88.906 > 45 47 Y 0.00774170205756 0.65721619203292 0.71889257146490 88.906 > 47 48 Y 0.50774170205755 0.65721619203292 0.71889257146490 88.906 > 47 49 Y 0.49225829794245 0.15721619203292 0.78110742853510 88.906 > 49 50 Y 0.99225829794245 0.15721619203292 0.78110742853510 88.906 > 49 51 Y 0.49225829794245 0.34278380796708 0.28110742853510 88.906 > 51 52 Y 0.99225829794245 0.34278380796708 0.28110742853510 88.906 > 51 53 Y 0.49540274245608 0.94526596480006 0.74558720800743 88.906 > 53 54 Y 0.99540274245608 0.94526596480006 0.74558720800743 88.906 > 53 55 Y 0.00774170205756 0.84278380796708 0.21889257146490 88.906 > 55 56 Y 0.50774170205755 0.84278380796708 0.21889257146490 88.906 > 55 57 I 0.34065823997047 0.94004079028749 0.53838620118769 126.904 > 57 58 I 0.84065823997047 0.94004079028749 0.53838620118769 126.904 > 57 59 I 0.24750167721700 0.18343370995004 0.74743512409869 126.904 > 59 60 I 0.74750167721700 0.18343370995004 0.74743512409869 126.904 > 59 61 I 0.24750167721700 0.31656629004996 0.24743512409869 126.904 > 61 62 I 0.74750167721700 0.31656629004996 0.24743512409869 126.904 > 61 63 I 0.25249832278300 0.81656629004996 0.25256487590131 126.904 > 63 64 I 0.75249832278300 0.81656629004996 0.25256487590131 126.904 > 63 65 I 0.44993895918132 0.69902551965630 0.33013660275288 126.904 > 65 66 I 0.94993895918132 0.69902551965630 0.33013660275288 126.904 > 65 67 I 0.05006104081868 0.19902551965630 0.16986339724712 126.904 > 67 68 I 0.55006104081868 0.19902551965630 0.16986339724712 126.904 > 67 69 I 0.05006104081868 0.30097448034370 0.66986339724712 126.904 > 69 70 I 0.55006104081868 0.30097448034370 0.66986339724712 126.904 > 69 71 I 0.44993895918132 0.80097448034370 0.83013660275288 126.904 > 71 72 I 0.94993895918132 0.80097448034370 0.83013660275288 126.904 > 71 73 I 0.04789765499057 0.80995459332912 0.64149427030414 126.904 > 73 74 I 0.54789765499057 0.80995459332912 0.64149427030414 126.904 > 73 75 I 0.45210234500943 0.30995459332912 0.85850572969586 126.904 > 75 76 I 0.95210234500943 0.30995459332912 0.85850572969586 126.904 > 75 77 I 0.45210234500943 0.19004540667088 0.35850572969586 126.904 > 77 78 I 0.95210234500943 0.19004540667088 0.35850572969586 126.904 > 77 79 I 0.04789765499057 0.69004540667088 0.14149427030414 126.904 > 79 80 I 0.54789765499057 0.69004540667088 0.14149427030414 126.904 > 79 81 I 0.35544706531982 0.82424308675683 0.03227258961067 126.904 > 81 82 I 0.85544706531982 0.82424308675683 0.03227258961067 126.904 > 81 83 I 0.14455293468018 0.32424308675683 0.46772741038933 126.904 > 83 84 I 0.64455293468018 0.32424308675683 0.46772741038933 126.904 > 83 85 I 0.14455293468018 0.17575691324317 0.96772741038933 126.904 > 85 86 I 0.64455293468018 0.17575691324317 0.96772741038933 126.904 > 85 87 I 0.35544706531982 0.67575691324317 0.53227258961067 126.904 > 87 88 I 0.85544706531982 0.67575691324317 0.53227258961067 126.904 > 87 89 I 0.23677687772041 0.06492254635052 0.23766882950927 126.904 > 89 90 I 0.73677687772041 0.06492254635052 0.23766882950927 126.904 > 89 91 I 0.26322312227959 0.56492254635052 0.26233117049073 126.904 > 91 92 I 0.76322312227959 0.56492254635052 0.26233117049073 126.904 > 91 93 I 0.26322312227959 0.93507745364948 0.76233117049073 126.904 > 93 94 I 0.76322312227959 0.93507745364948 0.76233117049073 126.904 > 93 95 I 0.23677687772041 0.43507745364948 0.73766882950927 126.904 > 95 96 I 0.73677687772041 0.43507745364948 0.73766882950927 126.904 > 95 97 I 0.25249832278300 0.68343370995004 0.75256487590131 126.904 > 97 98 I 0.75249832278300 0.68343370995004 0.75256487590131 126.904 > 97 99 I 0.04679630624301 0.43416199802790 0.15091715176376 126.904 > 99 100 I 0.54679630624301 0.43416199802790 0.15091715176376 126.904 > 99 101 I 0.04679630624301 0.06583800197210 0.65091715176376 126.904 > 101 102 I 0.54679630624301 0.06583800197210 0.65091715176376 126.904 > 101 103 I 0.45320369375699 0.56583800197210 0.84908284823624 126.904 > 103 104 I 0.95320369375699 0.56583800197210 0.84908284823624 126.904 > 103 105 I 0.15301228092587 0.81601632754956 0.44479322894233 126.904 > 105 106 I 0.65301228092587 0.81601632754956 0.44479322894233 126.904 > 105 107 I 0.34698771907413 0.31601632754956 0.05520677105767 126.904 > 107 108 I 0.84698771907413 0.31601632754956 0.05520677105767 126.904 > 107 109 I 0.34698771907413 0.18398367245044 0.55520677105767 126.904 > 109 110 I 0.84698771907413 0.18398367245044 0.55520677105767 126.904 > 109 111 I 0.15301228092587 0.68398367245044 0.94479322894233 126.904 > 111 112 I 0.65301228092587 0.68398367245044 0.94479322894233 126.904 > 111 113 I 0.15934176002953 0.44004079028749 0.96161379881231 126.904 > 113 114 I 0.65934176002953 0.44004079028749 0.96161379881231 126.904 > 113 115 I 0.15934176002953 0.05995920971251 0.46161379881231 126.904 > 115 116 I 0.65934176002953 0.05995920971251 0.46161379881231 126.904 > 115 117 I 0.34065823997047 0.55995920971251 0.03838620118769 126.904 > 117 118 I 0.84065823997047 0.55995920971251 0.03838620118769 126.904 > 117 119 I 0.15419761941595 0.93464934786847 0.94481309083593 126.904 > 119 120 I 0.65419761941595 0.93464934786847 0.94481309083593 126.904 > 119 121 I 0.34580238058405 0.43464934786847 0.55518690916407 126.904 > 121 122 I 0.84580238058405 0.43464934786847 0.55518690916407 126.904 > 121 123 I 0.34580238058405 0.06535065213153 0.05518690916407 126.904 > 123 124 I 0.84580238058405 0.06535065213153 0.05518690916407 126.904 > 123 125 I 0.15419761941595 0.56535065213153 0.44481309083593 126.904 > 125 126 I 0.65419761941595 0.56535065213153 0.44481309083593 126.904 > 125 127 I 0.45320369375699 0.93416199802790 0.34908284823624 126.904 > 127 128 I 0.95320369375699 0.93416199802790 0.34908284823624 126.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3511824 0.0000000 -0.1368567 0.0000000 5.9676442 0.0000000 -0.1368582 0.0000000 6.2725286 -------------------------- Born effective charges -------------------------- 1 C -1.6137547 -0.2185484 0.3037206 -0.2546684 -1.8323981 -0.0273357 0.0171265 0.6696296 -2.4976340 2 C -1.5986448 -0.2407898 0.0705301 -0.0746641 -2.4701555 0.1021985 0.1848016 -0.4053928 -1.7444699 3 C -1.5986448 0.2407898 0.0705301 0.0746641 -2.4701555 -0.1021985 0.1848016 0.4053928 -1.7444699 4 C -1.5986448 -0.2407898 0.0705301 -0.0746641 -2.4701555 0.1021985 0.1848016 -0.4053928 -1.7444699 5 C -1.6137547 0.2185484 0.3037206 0.2546684 -1.8323981 0.0273357 0.0171265 -0.6696296 -2.4976340 6 C -1.6137547 -0.2185484 0.3037206 -0.2546684 -1.8323981 -0.0273357 0.0171265 0.6696296 -2.4976340 7 C -1.6137547 0.2185484 0.3037206 0.2546684 -1.8323981 0.0273357 0.0171265 -0.6696296 -2.4976340 8 C -1.5986448 0.2407898 0.0705301 0.0746641 -2.4701555 -0.1021985 0.1848016 0.4053928 -1.7444699 9 Y 2.5976512 0.6529397 -0.2816648 0.5272282 3.2862634 -0.4510312 -0.4398121 -0.9389052 3.2132611 10 Y 2.4161613 -0.5494417 0.2901980 -0.3989792 2.4506506 0.4077151 0.8861491 0.1676192 3.6973390 11 Y 2.4161613 0.5494417 0.2901980 0.3989792 2.4506506 -0.4077151 0.8861491 -0.1676192 3.6973390 12 Y 2.4161613 -0.5494417 0.2901980 -0.3989792 2.4506506 0.4077151 0.8861491 0.1676192 3.6973390 13 Y 2.5976512 0.6529397 -0.2816648 0.5272282 3.2862634 -0.4510312 -0.4398121 -0.9389052 3.2132611 14 Y 1.8611438 -0.2393414 0.1265450 -0.2846851 2.1204401 0.3730411 0.1741500 0.2751370 2.3793283 15 Y 2.4161613 0.5494417 0.2901980 0.3989792 2.4506506 -0.4077151 0.8861491 -0.1676192 3.6973390 16 Y 2.5976512 -0.6529397 -0.2816648 -0.5272282 3.2862634 0.4510312 -0.4398121 0.9389052 3.2132611 17 Y 2.5674187 0.5118102 -0.3859934 0.6413774 3.4918865 -0.5095076 -0.2700445 -0.1913899 2.6578514 18 Y 2.5674187 -0.5118102 -0.3859934 -0.6413774 3.4918865 0.5095076 -0.2700445 0.1913899 2.6578514 19 Y 2.5674187 0.5118102 -0.3859934 0.6413774 3.4918865 -0.5095076 -0.2700445 -0.1913899 2.6578514 20 Y 2.5674187 -0.5118102 -0.3859934 -0.6413774 3.4918865 0.5095076 -0.2700445 0.1913899 2.6578514 21 Y 1.8611438 0.2393414 0.1265450 0.2846851 2.1204401 -0.3730411 0.1741500 -0.2751370 2.3793283 22 Y 1.8611438 -0.2393414 0.1265450 -0.2846851 2.1204401 0.3730411 0.1741500 0.2751370 2.3793283 23 Y 1.8611438 0.2393414 0.1265450 0.2846851 2.1204401 -0.3730411 0.1741500 -0.2751370 2.3793283 24 Y 2.2549120 -0.5550732 -0.0545727 -0.7198945 2.9061253 0.8054229 -0.2632232 0.8315399 2.7920403 25 Y 2.2549120 0.5550732 -0.0545727 0.7198945 2.9061253 -0.8054229 -0.2632232 -0.8315399 2.7920403 26 Y 2.2549120 -0.5550732 -0.0545727 -0.7198945 2.9061253 0.8054229 -0.2632232 0.8315399 2.7920403 27 Y 2.5976512 -0.6529397 -0.2816648 -0.5272282 3.2862634 0.4510312 -0.4398121 0.9389052 3.2132611 28 Y 2.2549120 0.5550732 -0.0545727 0.7198945 2.9061253 -0.8054229 -0.2632232 -0.8315399 2.7920403 29 I -0.9679002 0.1074645 -0.6844874 0.1074300 -0.6578329 -0.2786298 -0.9441716 -0.2746159 -2.2016162 30 I -1.0330582 0.3508323 -0.3311791 0.3680216 -0.8012566 -0.1057707 -0.2544002 -0.1739336 -1.1202154 31 I -1.0330582 -0.3508323 -0.3311791 -0.3680216 -0.8012566 0.1057707 -0.2544002 0.1739336 -1.1202154 32 I -1.0330582 0.3508323 -0.3311791 0.3680216 -0.8012566 -0.1057707 -0.2544002 -0.1739336 -1.1202154 33 I -0.8259272 -0.3549151 0.1948357 -0.4057872 -1.4761957 0.3523716 0.2187894 0.3540308 -1.2034906 34 I -0.8259272 0.3549151 0.1948357 0.4057872 -1.4761957 -0.3523716 0.2187894 -0.3540308 -1.2034906 35 I -0.8259272 -0.3549151 0.1948357 -0.4057872 -1.4761957 0.3523716 0.2187894 0.3540308 -1.2034906 36 I -0.8259272 0.3549151 0.1948357 0.4057872 -1.4761957 -0.3523716 0.2187894 -0.3540308 -1.2034906 37 I -1.0040745 0.5610538 0.4840712 0.6746653 -1.8445782 -0.4763574 0.5974420 -0.5538990 -0.6870121 38 I -1.0040745 -0.5610538 0.4840712 -0.6746653 -1.8445782 0.4763574 0.5974420 0.5538990 -0.6870121 39 I -1.0040745 0.5610538 0.4840712 0.6746653 -1.8445782 -0.4763574 0.5974420 -0.5538990 -0.6870121 40 I -1.0040745 -0.5610538 0.4840712 -0.6746653 -1.8445782 0.4763574 0.5974420 0.5538990 -0.6870121 41 I -0.9957237 -0.4381387 -0.2235589 -0.4127764 -0.8858220 0.2974478 -0.2122864 0.2598174 -1.1069311 42 I -0.9957237 0.4381387 -0.2235589 0.4127764 -0.8858220 -0.2974478 -0.2122864 -0.2598174 -1.1069311 43 I -0.9957237 -0.4381387 -0.2235589 -0.4127764 -0.8858220 0.2974478 -0.2122864 0.2598174 -1.1069311 44 I -0.9957237 0.4381387 -0.2235589 0.4127764 -0.8858220 -0.2974478 -0.2122864 -0.2598174 -1.1069311 45 I -0.9977820 -0.4624241 -0.2320572 -0.4126619 -0.8765015 0.2374642 -0.2869645 0.2199842 -1.1160452 46 I -0.9977820 0.4624241 -0.2320572 0.4126619 -0.8765015 -0.2374642 -0.2869645 -0.2199842 -1.1160452 47 I -0.9977820 -0.4624241 -0.2320572 -0.4126619 -0.8765015 0.2374642 -0.2869645 0.2199842 -1.1160452 48 I -0.9977820 0.4624241 -0.2320572 0.4126619 -0.8765015 -0.2374642 -0.2869645 -0.2199842 -1.1160452 49 I -1.0330582 -0.3508323 -0.3311791 -0.3680216 -0.8012566 0.1057707 -0.2544002 0.1739336 -1.1202154 50 I -0.9729901 0.1906449 0.4445949 0.1053696 -1.0920424 -0.1002448 0.4327695 -0.0687367 -0.7173022 51 I -0.9729901 -0.1906449 0.4445949 -0.1053696 -1.0920424 0.1002448 0.4327695 0.0687367 -0.7173022 52 I -0.9729901 0.1906449 0.4445949 0.1053696 -1.0920424 -0.1002448 0.4327695 -0.0687367 -0.7173022 53 I -0.9777957 -0.7432083 0.2694156 -0.7762036 -1.5047311 0.9562882 0.1623196 0.8590454 -1.4677097 54 I -0.9777957 0.7432083 0.2694156 0.7762036 -1.5047311 -0.9562882 0.1623196 -0.8590454 -1.4677097 55 I -0.9777957 -0.7432083 0.2694156 -0.7762036 -1.5047311 0.9562882 0.1623196 0.8590454 -1.4677097 56 I -0.9777957 0.7432083 0.2694156 0.7762036 -1.5047311 -0.9562882 0.1623196 -0.8590454 -1.4677097 57 I -0.9679002 -0.1074645 -0.6844874 -0.1074300 -0.6578329 0.2786298 -0.9441716 0.2746159 -2.2016162 58 I -0.9679002 0.1074645 -0.6844874 0.1074300 -0.6578329 -0.2786298 -0.9441716 -0.2746159 -2.2016162 59 I -0.9679002 -0.1074645 -0.6844874 -0.1074300 -0.6578329 0.2786298 -0.9441716 0.2746159 -2.2016162 60 I -0.7096359 -0.0090408 0.0096024 -0.0086266 -0.8138517 0.0901617 -0.0026452 0.0734900 -0.8773938 61 I -0.7096359 0.0090408 0.0096024 0.0086266 -0.8138517 -0.0901617 -0.0026452 -0.0734900 -0.8773938 62 I -0.7096359 -0.0090408 0.0096024 -0.0086266 -0.8138517 0.0901617 -0.0026452 0.0734900 -0.8773938 63 I -0.7096359 0.0090408 0.0096024 0.0086266 -0.8138517 -0.0901617 -0.0026452 -0.0734900 -0.8773938 64 I -0.9729901 -0.1906449 0.4445949 -0.1053696 -1.0920424 0.1002448 0.4327695 0.0687367 -0.7173022 ---------------------------------------------------------------------------- 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[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 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[ 19, 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[ 27, 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[ 47, 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[ 59, 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[ 99, 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[ 119, 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 (zy) -0.00000000 (zy) 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 08:12:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:12:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.536299221710603 0.000000000000000 0.000000000000000 b 0.000000000000000 17.033659110000002 0.000000000000000 c -7.295326311433801 0.000000000000000 11.860953360858668 Atomic positions (fractional): 1 C 0.06955301346569 0.53062442594739 0.66425337105692 12.011 2 C 0.87589861419569 0.41480757403937 0.38271095014992 12.011 3 C 0.87589861419569 0.08519242596063 0.88271095014992 12.011 4 C 0.12410138580431 0.58519242596063 0.61728904985008 12.011 5 C 0.06955301346569 0.96937557405261 0.16425337105692 12.011 6 C 0.93044698653431 0.46937557405261 0.33574662894308 12.011 7 C 0.93044698653431 0.03062442594739 0.83574662894308 12.011 8 C 0.12410138580431 0.91480757403937 0.11728904985008 12.011 9 Y 0.99080548491216 0.55473403519994 0.24558720800743 88.906 10 Y 0.65561734094997 0.44205446859092 0.19572551590647 88.906 11 Y 0.65561734094997 0.05794553140908 0.69572551590647 88.906 12 Y 0.34438265905003 0.55794553140908 0.80427448409353 88.906 13 Y 0.00919451508784 0.44526596480006 0.75441279199257 88.906 14 Y 0.84635650459341 0.54074596995414 0.46516484158879 88.906 15 Y 0.34438265905003 0.94205446859092 0.30427448409353 88.906 16 Y 0.00919451508784 0.05473403519994 0.25441279199257 88.906 17 Y 0.79757426084135 0.31936039708670 0.44747550358325 88.906 18 Y 0.20242573915865 0.81936039708669 0.05252449641675 88.906 19 Y 0.20242573915865 0.68063960291331 0.55252449641675 88.906 20 Y 0.79757426084135 0.18063960291330 0.94747550358325 88.906 21 Y 0.15364349540659 0.04074596995414 0.03483515841121 88.906 22 Y 0.15364349540659 0.45925403004586 0.53483515841121 88.906 23 Y 0.84635650459341 0.95925403004586 0.96516484158879 88.906 24 Y 0.01548340411511 0.65721619203292 0.71889257146490 88.906 25 Y 0.98451659588489 0.15721619203292 0.78110742853510 88.906 26 Y 0.98451659588489 0.34278380796708 0.28110742853510 88.906 27 Y 0.99080548491216 0.94526596480006 0.74558720800743 88.906 28 Y 0.01548340411511 0.84278380796708 0.21889257146490 88.906 29 I 0.68131647994094 0.94004079028749 0.53838620118769 126.904 30 I 0.49500335443399 0.18343370995004 0.74743512409869 126.904 31 I 0.49500335443399 0.31656629004996 0.24743512409869 126.904 32 I 0.50499664556601 0.81656629004996 0.25256487590131 126.904 33 I 0.89987791836264 0.69902551965630 0.33013660275288 126.904 34 I 0.10012208163736 0.19902551965630 0.16986339724712 126.904 35 I 0.10012208163736 0.30097448034370 0.66986339724712 126.904 36 I 0.89987791836264 0.80097448034370 0.83013660275288 126.904 37 I 0.09579530998114 0.80995459332912 0.64149427030414 126.904 38 I 0.90420469001886 0.30995459332912 0.85850572969586 126.904 39 I 0.90420469001886 0.19004540667088 0.35850572969586 126.904 40 I 0.09579530998114 0.69004540667088 0.14149427030414 126.904 41 I 0.71089413063965 0.82424308675683 0.03227258961067 126.904 42 I 0.28910586936035 0.32424308675683 0.46772741038933 126.904 43 I 0.28910586936035 0.17575691324317 0.96772741038933 126.904 44 I 0.71089413063965 0.67575691324317 0.53227258961067 126.904 45 I 0.47355375544081 0.06492254635052 0.23766882950927 126.904 46 I 0.52644624455919 0.56492254635052 0.26233117049073 126.904 47 I 0.52644624455919 0.93507745364948 0.76233117049073 126.904 48 I 0.47355375544081 0.43507745364948 0.73766882950927 126.904 49 I 0.50499664556601 0.68343370995004 0.75256487590131 126.904 50 I 0.09359261248601 0.43416199802790 0.15091715176376 126.904 51 I 0.09359261248601 0.06583800197210 0.65091715176376 126.904 52 I 0.90640738751399 0.56583800197210 0.84908284823624 126.904 53 I 0.30602456185173 0.81601632754956 0.44479322894233 126.904 54 I 0.69397543814827 0.31601632754956 0.05520677105767 126.904 55 I 0.69397543814827 0.18398367245044 0.55520677105767 126.904 56 I 0.30602456185173 0.68398367245044 0.94479322894233 126.904 57 I 0.31868352005906 0.44004079028749 0.96161379881231 126.904 58 I 0.31868352005906 0.05995920971251 0.46161379881231 126.904 59 I 0.68131647994094 0.55995920971251 0.03838620118769 126.904 60 I 0.30839523883191 0.93464934786847 0.94481309083593 126.904 61 I 0.69160476116809 0.43464934786847 0.55518690916407 126.904 62 I 0.69160476116809 0.06535065213153 0.05518690916407 126.904 63 I 0.30839523883191 0.56535065213153 0.44481309083593 126.904 64 I 0.90640738751399 0.93416199802790 0.34908284823624 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.072598443421207 0.000000000000000 0.000000000000000 b 0.000000000000000 17.033659110000002 0.000000000000000 c -7.295326311433801 0.000000000000000 11.860953360858668 Atomic positions (fractional): 1 C 0.03477650673285 0.53062442594739 0.66425337105692 12.011 > 1 2 C 0.53477650673285 0.53062442594739 0.66425337105692 12.011 > 1 3 C 0.43794930709785 0.41480757403937 0.38271095014992 12.011 > 3 4 C 0.93794930709785 0.41480757403937 0.38271095014992 12.011 > 3 5 C 0.43794930709785 0.08519242596063 0.88271095014992 12.011 > 5 6 C 0.93794930709785 0.08519242596063 0.88271095014992 12.011 > 5 7 C 0.06205069290216 0.58519242596063 0.61728904985008 12.011 > 7 8 C 0.56205069290216 0.58519242596063 0.61728904985008 12.011 > 7 9 C 0.03477650673285 0.96937557405261 0.16425337105692 12.011 > 9 10 C 0.53477650673285 0.96937557405261 0.16425337105692 12.011 > 9 11 C 0.46522349326715 0.46937557405261 0.33574662894308 12.011 > 11 12 C 0.96522349326715 0.46937557405261 0.33574662894308 12.011 > 11 13 C 0.46522349326715 0.03062442594739 0.83574662894308 12.011 > 13 14 C 0.96522349326715 0.03062442594739 0.83574662894308 12.011 > 13 15 C 0.06205069290216 0.91480757403937 0.11728904985008 12.011 > 15 16 C 0.56205069290216 0.91480757403937 0.11728904985008 12.011 > 15 17 Y 0.49540274245608 0.55473403519994 0.24558720800743 88.906 > 17 18 Y 0.99540274245608 0.55473403519994 0.24558720800743 88.906 > 17 19 Y 0.32780867047499 0.44205446859092 0.19572551590647 88.906 > 19 20 Y 0.82780867047499 0.44205446859092 0.19572551590647 88.906 > 19 21 Y 0.32780867047499 0.05794553140908 0.69572551590647 88.906 > 21 22 Y 0.82780867047499 0.05794553140908 0.69572551590647 88.906 > 21 23 Y 0.17219132952501 0.55794553140908 0.80427448409353 88.906 > 23 24 Y 0.67219132952501 0.55794553140908 0.80427448409353 88.906 > 23 25 Y 0.00459725754392 0.44526596480006 0.75441279199257 88.906 > 25 26 Y 0.50459725754392 0.44526596480006 0.75441279199257 88.906 > 25 27 Y 0.42317825229671 0.54074596995414 0.46516484158879 88.906 > 27 28 Y 0.92317825229671 0.54074596995414 0.46516484158879 88.906 > 27 29 Y 0.17219132952501 0.94205446859092 0.30427448409353 88.906 > 29 30 Y 0.67219132952501 0.94205446859092 0.30427448409353 88.906 > 29 31 Y 0.00459725754392 0.05473403519994 0.25441279199257 88.906 > 31 32 Y 0.50459725754392 0.05473403519994 0.25441279199257 88.906 > 31 33 Y 0.39878713042068 0.31936039708670 0.44747550358325 88.906 > 33 34 Y 0.89878713042068 0.31936039708670 0.44747550358325 88.906 > 33 35 Y 0.10121286957932 0.81936039708669 0.05252449641675 88.906 > 35 36 Y 0.60121286957932 0.81936039708669 0.05252449641675 88.906 > 35 37 Y 0.10121286957932 0.68063960291331 0.55252449641675 88.906 > 37 38 Y 0.60121286957932 0.68063960291331 0.55252449641675 88.906 > 37 39 Y 0.39878713042068 0.18063960291330 0.94747550358325 88.906 > 39 40 Y 0.89878713042068 0.18063960291330 0.94747550358325 88.906 > 39 41 Y 0.07682174770329 0.04074596995414 0.03483515841121 88.906 > 41 42 Y 0.57682174770329 0.04074596995414 0.03483515841121 88.906 > 41 43 Y 0.07682174770329 0.45925403004586 0.53483515841121 88.906 > 43 44 Y 0.57682174770329 0.45925403004586 0.53483515841121 88.906 > 43 45 Y 0.42317825229671 0.95925403004586 0.96516484158879 88.906 > 45 46 Y 0.92317825229671 0.95925403004586 0.96516484158879 88.906 > 45 47 Y 0.00774170205756 0.65721619203292 0.71889257146490 88.906 > 47 48 Y 0.50774170205755 0.65721619203292 0.71889257146490 88.906 > 47 49 Y 0.49225829794245 0.15721619203292 0.78110742853510 88.906 > 49 50 Y 0.99225829794245 0.15721619203292 0.78110742853510 88.906 > 49 51 Y 0.49225829794245 0.34278380796708 0.28110742853510 88.906 > 51 52 Y 0.99225829794245 0.34278380796708 0.28110742853510 88.906 > 51 53 Y 0.49540274245608 0.94526596480006 0.74558720800743 88.906 > 53 54 Y 0.99540274245608 0.94526596480006 0.74558720800743 88.906 > 53 55 Y 0.00774170205756 0.84278380796708 0.21889257146490 88.906 > 55 56 Y 0.50774170205755 0.84278380796708 0.21889257146490 88.906 > 55 57 I 0.34065823997047 0.94004079028749 0.53838620118769 126.904 > 57 58 I 0.84065823997047 0.94004079028749 0.53838620118769 126.904 > 57 59 I 0.24750167721700 0.18343370995004 0.74743512409869 126.904 > 59 60 I 0.74750167721700 0.18343370995004 0.74743512409869 126.904 > 59 61 I 0.24750167721700 0.31656629004996 0.24743512409869 126.904 > 61 62 I 0.74750167721700 0.31656629004996 0.24743512409869 126.904 > 61 63 I 0.25249832278300 0.81656629004996 0.25256487590131 126.904 > 63 64 I 0.75249832278300 0.81656629004996 0.25256487590131 126.904 > 63 65 I 0.44993895918132 0.69902551965630 0.33013660275288 126.904 > 65 66 I 0.94993895918132 0.69902551965630 0.33013660275288 126.904 > 65 67 I 0.05006104081868 0.19902551965630 0.16986339724712 126.904 > 67 68 I 0.55006104081868 0.19902551965630 0.16986339724712 126.904 > 67 69 I 0.05006104081868 0.30097448034370 0.66986339724712 126.904 > 69 70 I 0.55006104081868 0.30097448034370 0.66986339724712 126.904 > 69 71 I 0.44993895918132 0.80097448034370 0.83013660275288 126.904 > 71 72 I 0.94993895918132 0.80097448034370 0.83013660275288 126.904 > 71 73 I 0.04789765499057 0.80995459332912 0.64149427030414 126.904 > 73 74 I 0.54789765499057 0.80995459332912 0.64149427030414 126.904 > 73 75 I 0.45210234500943 0.30995459332912 0.85850572969586 126.904 > 75 76 I 0.95210234500943 0.30995459332912 0.85850572969586 126.904 > 75 77 I 0.45210234500943 0.19004540667088 0.35850572969586 126.904 > 77 78 I 0.95210234500943 0.19004540667088 0.35850572969586 126.904 > 77 79 I 0.04789765499057 0.69004540667088 0.14149427030414 126.904 > 79 80 I 0.54789765499057 0.69004540667088 0.14149427030414 126.904 > 79 81 I 0.35544706531982 0.82424308675683 0.03227258961067 126.904 > 81 82 I 0.85544706531982 0.82424308675683 0.03227258961067 126.904 > 81 83 I 0.14455293468018 0.32424308675683 0.46772741038933 126.904 > 83 84 I 0.64455293468018 0.32424308675683 0.46772741038933 126.904 > 83 85 I 0.14455293468018 0.17575691324317 0.96772741038933 126.904 > 85 86 I 0.64455293468018 0.17575691324317 0.96772741038933 126.904 > 85 87 I 0.35544706531982 0.67575691324317 0.53227258961067 126.904 > 87 88 I 0.85544706531982 0.67575691324317 0.53227258961067 126.904 > 87 89 I 0.23677687772041 0.06492254635052 0.23766882950927 126.904 > 89 90 I 0.73677687772041 0.06492254635052 0.23766882950927 126.904 > 89 91 I 0.26322312227959 0.56492254635052 0.26233117049073 126.904 > 91 92 I 0.76322312227959 0.56492254635052 0.26233117049073 126.904 > 91 93 I 0.26322312227959 0.93507745364948 0.76233117049073 126.904 > 93 94 I 0.76322312227959 0.93507745364948 0.76233117049073 126.904 > 93 95 I 0.23677687772041 0.43507745364948 0.73766882950927 126.904 > 95 96 I 0.73677687772041 0.43507745364948 0.73766882950927 126.904 > 95 97 I 0.25249832278300 0.68343370995004 0.75256487590131 126.904 > 97 98 I 0.75249832278300 0.68343370995004 0.75256487590131 126.904 > 97 99 I 0.04679630624301 0.43416199802790 0.15091715176376 126.904 > 99 100 I 0.54679630624301 0.43416199802790 0.15091715176376 126.904 > 99 101 I 0.04679630624301 0.06583800197210 0.65091715176376 126.904 > 101 102 I 0.54679630624301 0.06583800197210 0.65091715176376 126.904 > 101 103 I 0.45320369375699 0.56583800197210 0.84908284823624 126.904 > 103 104 I 0.95320369375699 0.56583800197210 0.84908284823624 126.904 > 103 105 I 0.15301228092587 0.81601632754956 0.44479322894233 126.904 > 105 106 I 0.65301228092587 0.81601632754956 0.44479322894233 126.904 > 105 107 I 0.34698771907413 0.31601632754956 0.05520677105767 126.904 > 107 108 I 0.84698771907413 0.31601632754956 0.05520677105767 126.904 > 107 109 I 0.34698771907413 0.18398367245044 0.55520677105767 126.904 > 109 110 I 0.84698771907413 0.18398367245044 0.55520677105767 126.904 > 109 111 I 0.15301228092587 0.68398367245044 0.94479322894233 126.904 > 111 112 I 0.65301228092587 0.68398367245044 0.94479322894233 126.904 > 111 113 I 0.15934176002953 0.44004079028749 0.96161379881231 126.904 > 113 114 I 0.65934176002953 0.44004079028749 0.96161379881231 126.904 > 113 115 I 0.15934176002953 0.05995920971251 0.46161379881231 126.904 > 115 116 I 0.65934176002953 0.05995920971251 0.46161379881231 126.904 > 115 117 I 0.34065823997047 0.55995920971251 0.03838620118769 126.904 > 117 118 I 0.84065823997047 0.55995920971251 0.03838620118769 126.904 > 117 119 I 0.15419761941595 0.93464934786847 0.94481309083593 126.904 > 119 120 I 0.65419761941595 0.93464934786847 0.94481309083593 126.904 > 119 121 I 0.34580238058405 0.43464934786847 0.55518690916407 126.904 > 121 122 I 0.84580238058405 0.43464934786847 0.55518690916407 126.904 > 121 123 I 0.34580238058405 0.06535065213153 0.05518690916407 126.904 > 123 124 I 0.84580238058405 0.06535065213153 0.05518690916407 126.904 > 123 125 I 0.15419761941595 0.56535065213153 0.44481309083593 126.904 > 125 126 I 0.65419761941595 0.56535065213153 0.44481309083593 126.904 > 125 127 I 0.45320369375699 0.93416199802790 0.34908284823624 126.904 > 127 128 I 0.95320369375699 0.93416199802790 0.34908284823624 126.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3511824 0.0000000 -0.1368567 0.0000000 5.9676442 0.0000000 -0.1368582 0.0000000 6.2725286 -------------------------- Born effective charges -------------------------- 1 C -1.6137547 -0.2185484 0.3037206 -0.2546684 -1.8323981 -0.0273357 0.0171265 0.6696296 -2.4976340 2 C -1.5986448 -0.2407898 0.0705301 -0.0746641 -2.4701555 0.1021985 0.1848016 -0.4053928 -1.7444699 3 C -1.5986448 0.2407898 0.0705301 0.0746641 -2.4701555 -0.1021985 0.1848016 0.4053928 -1.7444699 4 C -1.5986448 -0.2407898 0.0705301 -0.0746641 -2.4701555 0.1021985 0.1848016 -0.4053928 -1.7444699 5 C -1.6137547 0.2185484 0.3037206 0.2546684 -1.8323981 0.0273357 0.0171265 -0.6696296 -2.4976340 6 C -1.6137547 -0.2185484 0.3037206 -0.2546684 -1.8323981 -0.0273357 0.0171265 0.6696296 -2.4976340 7 C -1.6137547 0.2185484 0.3037206 0.2546684 -1.8323981 0.0273357 0.0171265 -0.6696296 -2.4976340 8 C -1.5986448 0.2407898 0.0705301 0.0746641 -2.4701555 -0.1021985 0.1848016 0.4053928 -1.7444699 9 Y 2.5976512 0.6529397 -0.2816648 0.5272282 3.2862634 -0.4510312 -0.4398121 -0.9389052 3.2132611 10 Y 2.4161613 -0.5494417 0.2901980 -0.3989792 2.4506506 0.4077151 0.8861491 0.1676192 3.6973390 11 Y 2.4161613 0.5494417 0.2901980 0.3989792 2.4506506 -0.4077151 0.8861491 -0.1676192 3.6973390 12 Y 2.4161613 -0.5494417 0.2901980 -0.3989792 2.4506506 0.4077151 0.8861491 0.1676192 3.6973390 13 Y 2.5976512 0.6529397 -0.2816648 0.5272282 3.2862634 -0.4510312 -0.4398121 -0.9389052 3.2132611 14 Y 1.8611438 -0.2393414 0.1265450 -0.2846851 2.1204401 0.3730411 0.1741500 0.2751370 2.3793283 15 Y 2.4161613 0.5494417 0.2901980 0.3989792 2.4506506 -0.4077151 0.8861491 -0.1676192 3.6973390 16 Y 2.5976512 -0.6529397 -0.2816648 -0.5272282 3.2862634 0.4510312 -0.4398121 0.9389052 3.2132611 17 Y 2.5674187 0.5118102 -0.3859934 0.6413774 3.4918865 -0.5095076 -0.2700445 -0.1913899 2.6578514 18 Y 2.5674187 -0.5118102 -0.3859934 -0.6413774 3.4918865 0.5095076 -0.2700445 0.1913899 2.6578514 19 Y 2.5674187 0.5118102 -0.3859934 0.6413774 3.4918865 -0.5095076 -0.2700445 -0.1913899 2.6578514 20 Y 2.5674187 -0.5118102 -0.3859934 -0.6413774 3.4918865 0.5095076 -0.2700445 0.1913899 2.6578514 21 Y 1.8611438 0.2393414 0.1265450 0.2846851 2.1204401 -0.3730411 0.1741500 -0.2751370 2.3793283 22 Y 1.8611438 -0.2393414 0.1265450 -0.2846851 2.1204401 0.3730411 0.1741500 0.2751370 2.3793283 23 Y 1.8611438 0.2393414 0.1265450 0.2846851 2.1204401 -0.3730411 0.1741500 -0.2751370 2.3793283 24 Y 2.2549120 -0.5550732 -0.0545727 -0.7198945 2.9061253 0.8054229 -0.2632232 0.8315399 2.7920403 25 Y 2.2549120 0.5550732 -0.0545727 0.7198945 2.9061253 -0.8054229 -0.2632232 -0.8315399 2.7920403 26 Y 2.2549120 -0.5550732 -0.0545727 -0.7198945 2.9061253 0.8054229 -0.2632232 0.8315399 2.7920403 27 Y 2.5976512 -0.6529397 -0.2816648 -0.5272282 3.2862634 0.4510312 -0.4398121 0.9389052 3.2132611 28 Y 2.2549120 0.5550732 -0.0545727 0.7198945 2.9061253 -0.8054229 -0.2632232 -0.8315399 2.7920403 29 I -0.9679002 0.1074645 -0.6844874 0.1074300 -0.6578329 -0.2786298 -0.9441716 -0.2746159 -2.2016162 30 I -1.0330582 0.3508323 -0.3311791 0.3680216 -0.8012566 -0.1057707 -0.2544002 -0.1739336 -1.1202154 31 I -1.0330582 -0.3508323 -0.3311791 -0.3680216 -0.8012566 0.1057707 -0.2544002 0.1739336 -1.1202154 32 I -1.0330582 0.3508323 -0.3311791 0.3680216 -0.8012566 -0.1057707 -0.2544002 -0.1739336 -1.1202154 33 I -0.8259272 -0.3549151 0.1948357 -0.4057872 -1.4761957 0.3523716 0.2187894 0.3540308 -1.2034906 34 I -0.8259272 0.3549151 0.1948357 0.4057872 -1.4761957 -0.3523716 0.2187894 -0.3540308 -1.2034906 35 I -0.8259272 -0.3549151 0.1948357 -0.4057872 -1.4761957 0.3523716 0.2187894 0.3540308 -1.2034906 36 I -0.8259272 0.3549151 0.1948357 0.4057872 -1.4761957 -0.3523716 0.2187894 -0.3540308 -1.2034906 37 I -1.0040745 0.5610538 0.4840712 0.6746653 -1.8445782 -0.4763574 0.5974420 -0.5538990 -0.6870121 38 I -1.0040745 -0.5610538 0.4840712 -0.6746653 -1.8445782 0.4763574 0.5974420 0.5538990 -0.6870121 39 I -1.0040745 0.5610538 0.4840712 0.6746653 -1.8445782 -0.4763574 0.5974420 -0.5538990 -0.6870121 40 I -1.0040745 -0.5610538 0.4840712 -0.6746653 -1.8445782 0.4763574 0.5974420 0.5538990 -0.6870121 41 I -0.9957237 -0.4381387 -0.2235589 -0.4127764 -0.8858220 0.2974478 -0.2122864 0.2598174 -1.1069311 42 I -0.9957237 0.4381387 -0.2235589 0.4127764 -0.8858220 -0.2974478 -0.2122864 -0.2598174 -1.1069311 43 I -0.9957237 -0.4381387 -0.2235589 -0.4127764 -0.8858220 0.2974478 -0.2122864 0.2598174 -1.1069311 44 I -0.9957237 0.4381387 -0.2235589 0.4127764 -0.8858220 -0.2974478 -0.2122864 -0.2598174 -1.1069311 45 I -0.9977820 -0.4624241 -0.2320572 -0.4126619 -0.8765015 0.2374642 -0.2869645 0.2199842 -1.1160452 46 I -0.9977820 0.4624241 -0.2320572 0.4126619 -0.8765015 -0.2374642 -0.2869645 -0.2199842 -1.1160452 47 I -0.9977820 -0.4624241 -0.2320572 -0.4126619 -0.8765015 0.2374642 -0.2869645 0.2199842 -1.1160452 48 I -0.9977820 0.4624241 -0.2320572 0.4126619 -0.8765015 -0.2374642 -0.2869645 -0.2199842 -1.1160452 49 I -1.0330582 -0.3508323 -0.3311791 -0.3680216 -0.8012566 0.1057707 -0.2544002 0.1739336 -1.1202154 50 I -0.9729901 0.1906449 0.4445949 0.1053696 -1.0920424 -0.1002448 0.4327695 -0.0687367 -0.7173022 51 I -0.9729901 -0.1906449 0.4445949 -0.1053696 -1.0920424 0.1002448 0.4327695 0.0687367 -0.7173022 52 I -0.9729901 0.1906449 0.4445949 0.1053696 -1.0920424 -0.1002448 0.4327695 -0.0687367 -0.7173022 53 I -0.9777957 -0.7432083 0.2694156 -0.7762036 -1.5047311 0.9562882 0.1623196 0.8590454 -1.4677097 54 I -0.9777957 0.7432083 0.2694156 0.7762036 -1.5047311 -0.9562882 0.1623196 -0.8590454 -1.4677097 55 I -0.9777957 -0.7432083 0.2694156 -0.7762036 -1.5047311 0.9562882 0.1623196 0.8590454 -1.4677097 56 I -0.9777957 0.7432083 0.2694156 0.7762036 -1.5047311 -0.9562882 0.1623196 -0.8590454 -1.4677097 57 I -0.9679002 -0.1074645 -0.6844874 -0.1074300 -0.6578329 0.2786298 -0.9441716 0.2746159 -2.2016162 58 I -0.9679002 0.1074645 -0.6844874 0.1074300 -0.6578329 -0.2786298 -0.9441716 -0.2746159 -2.2016162 59 I -0.9679002 -0.1074645 -0.6844874 -0.1074300 -0.6578329 0.2786298 -0.9441716 0.2746159 -2.2016162 60 I -0.7096359 -0.0090408 0.0096024 -0.0086266 -0.8138517 0.0901617 -0.0026452 0.0734900 -0.8773938 61 I -0.7096359 0.0090408 0.0096024 0.0086266 -0.8138517 -0.0901617 -0.0026452 -0.0734900 -0.8773938 62 I -0.7096359 -0.0090408 0.0096024 -0.0086266 -0.8138517 0.0901617 -0.0026452 0.0734900 -0.8773938 63 I -0.7096359 0.0090408 0.0096024 0.0086266 -0.8138517 -0.0901617 -0.0026452 -0.0734900 -0.8773938 64 I -0.9729901 -0.1906449 0.4445949 -0.1053696 -1.0920424 0.1002448 0.4327695 0.0687367 -0.7173022 ---------------------------------------------------------------------------- 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 (xy) -0.00000000 (xy) --------------------------- 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: 0.32, Number of G-points: 301, 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.650 ( 0.000 0.000 0.000) 0.000 0.692 ( 0.000 0.000 0.000) 0.000 0.834 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.461 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.539 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.913 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.279 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.417 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.456 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.528 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 5.699 ( 0.000 0.000 0.000) 0.000 5.783 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 6.107 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 6.172 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 6.343 ( 0.000 0.000 0.000) 0.000 6.392 ( 0.000 0.000 0.000) 0.000 6.674 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 11.379 ( 0.000 0.000 0.000) 0.000 11.400 ( 0.000 0.000 0.000) 0.000 11.639 ( 0.000 0.000 0.000) 0.000 11.643 ( 0.000 0.000 0.000) 0.000 11.887 ( 0.000 0.000 0.000) 0.000 12.035 ( 0.000 0.000 0.000) 0.000 12.400 ( 0.000 0.000 0.000) 0.000 12.451 ( 0.000 0.000 0.000) 0.000 13.377 ( 0.000 0.000 0.000) 0.000 13.402 ( 0.000 0.000 0.000) 0.000 13.406 ( 0.000 0.000 0.000) 0.000 13.410 ( 0.000 0.000 0.000) 0.000 13.696 ( 0.000 0.000 0.000) 0.000 13.735 ( 0.000 0.000 0.000) 0.000 15.011 ( 0.000 0.000 0.000) 0.000 15.044 ( 0.000 0.000 0.000) 0.000 17.144 ( 0.000 0.000 0.000) 0.000 17.255 ( 0.000 0.000 0.000) 0.000 17.313 ( 0.000 0.000 0.000) 0.000 17.491 ( 0.000 0.000 0.000) 0.000 36.217 ( 0.000 0.000 0.000) 0.000 36.217 ( 0.000 0.000 0.000) 0.000 36.532 ( 0.000 0.000 0.000) 0.000 36.547 ( 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.245 ( 10.425 0.000 7.150) 12.641 0.260 ( 10.037 0.000 9.014) 13.490 0.382 ( 10.144 0.000 20.428) 22.808 0.662 ( 0.865 0.000 0.854) 1.216 0.689 ( -1.169 0.000 0.519) 1.280 0.811 ( 2.448 0.000 0.107) 2.450 0.820 ( -1.559 0.000 -5.572) 5.786 0.900 ( -0.242 0.000 -1.984) 1.999 0.913 ( -3.269 0.000 -4.343) 5.435 0.920 ( 2.407 0.000 4.187) 4.830 0.930 ( 0.195 0.000 1.040) 1.058 0.985 ( -1.155 0.000 -0.195) 1.171 1.008 ( 0.776 0.000 -0.421) 0.883 1.018 ( -0.245 0.000 0.217) 0.328 1.024 ( -1.425 0.000 -2.399) 2.790 1.084 ( 0.058 0.000 -0.341) 0.346 1.092 ( -0.098 0.000 0.050) 0.110 1.119 ( -0.312 0.000 0.504) 0.593 1.203 ( 0.682 0.000 2.918) 2.997 1.211 ( 0.928 0.000 2.207) 2.394 1.285 ( 0.251 0.000 1.543) 1.564 1.321 ( 0.170 0.000 1.198) 1.210 1.341 ( 0.146 0.000 1.847) 1.853 1.347 ( -1.113 0.000 0.185) 1.128 1.383 ( -0.539 0.000 -0.624) 0.824 1.391 ( -0.330 0.000 1.192) 1.237 1.403 ( -0.178 0.000 -1.721) 1.731 1.408 ( 0.794 0.000 0.828) 1.147 1.437 ( -0.747 0.000 0.001) 0.747 1.438 ( -0.268 0.000 0.113) 0.291 1.466 ( -2.444 0.000 -0.918) 2.611 1.484 ( -0.128 0.000 4.901) 4.902 1.503 ( -1.373 0.000 0.799) 1.589 1.507 ( -0.909 0.000 2.299) 2.472 1.531 ( -1.089 0.000 -1.340) 1.727 1.549 ( 0.137 0.000 2.026) 2.030 1.572 ( 1.341 0.000 -1.902) 2.328 1.577 ( 0.273 0.000 1.494) 1.518 1.587 ( 0.100 0.000 1.616) 1.619 1.599 ( 1.356 0.000 -2.911) 3.211 1.617 ( 0.564 0.000 -0.771) 0.955 1.621 ( 0.907 0.000 -0.010) 0.907 1.653 ( 0.595 0.000 -0.212) 0.632 1.654 ( 0.551 0.000 -0.775) 0.951 1.678 ( 0.143 0.000 -1.284) 1.292 1.691 ( -0.592 0.000 1.074) 1.226 1.705 ( -1.708 0.000 -1.085) 2.023 1.729 ( 0.754 0.000 -0.084) 0.758 1.745 ( -0.161 0.000 0.092) 0.186 1.798 ( -1.983 0.000 -0.220) 1.996 1.819 ( -0.314 0.000 -1.834) 1.861 1.858 ( -0.166 0.000 -0.869) 0.885 1.883 ( 0.141 0.000 1.272) 1.280 1.883 ( 0.071 0.000 -0.232) 0.243 1.897 ( 0.323 0.000 0.361) 0.485 1.903 ( 0.074 0.000 1.136) 1.139 1.934 ( -0.123 0.000 -0.433) 0.450 1.964 ( -0.268 0.000 -0.501) 0.568 1.970 ( -0.798 0.000 -4.420) 4.491 1.996 ( -1.134 0.000 -1.712) 2.053 2.020 ( -0.640 0.000 0.240) 0.683 2.036 ( 0.142 0.000 -0.983) 0.993 2.116 ( -0.169 0.000 -1.501) 1.511 2.123 ( -0.139 0.000 -0.110) 0.177 2.174 ( 0.129 0.000 0.054) 0.140 2.214 ( -0.197 0.000 -0.117) 0.229 2.223 ( -0.498 0.000 -1.055) 1.166 2.229 ( -0.797 0.000 -1.500) 1.698 2.301 ( 0.096 0.000 -0.013) 0.097 2.308 ( 0.035 0.000 -1.857) 1.857 2.342 ( 0.652 0.000 0.464) 0.800 2.381 ( -0.039 0.000 -1.160) 1.160 2.388 ( 0.131 0.000 -0.031) 0.135 2.403 ( 0.392 0.000 1.026) 1.098 2.454 ( 0.163 0.000 1.227) 1.238 2.470 ( 0.141 0.000 -0.839) 0.851 2.478 ( -0.168 0.000 -0.070) 0.182 2.515 ( -0.517 0.000 -1.028) 1.150 2.527 ( -0.007 0.000 0.014) 0.015 2.552 ( 0.159 0.000 0.461) 0.487 2.573 ( 0.451 0.000 1.224) 1.304 2.593 ( -0.162 0.000 -0.563) 0.586 2.641 ( -0.230 0.000 -0.471) 0.525 2.644 ( -0.366 0.000 -0.319) 0.486 2.708 ( 0.438 0.000 0.302) 0.532 2.736 ( 0.301 0.000 1.319) 1.353 2.808 ( 0.446 0.000 1.311) 1.385 2.818 ( -1.068 0.000 2.408) 2.634 2.850 ( -0.452 0.000 -2.020) 2.070 2.863 ( -0.686 0.000 -1.606) 1.747 2.882 ( -0.207 0.000 -0.506) 0.547 2.892 ( -1.856 0.000 1.505) 2.390 2.945 ( 1.318 0.000 -1.695) 2.147 2.953 ( 1.318 0.000 -1.098) 1.716 3.035 ( 0.249 0.000 -0.326) 0.410 3.038 ( 0.447 0.000 -0.316) 0.547 3.084 ( 0.995 0.000 0.889) 1.334 3.095 ( -1.022 0.000 -0.080) 1.025 3.105 ( -0.209 0.000 0.195) 0.286 3.106 ( 0.678 0.000 0.759) 1.018 3.153 ( 1.013 0.000 2.686) 2.871 3.163 ( 1.802 0.000 -0.733) 1.946 3.212 ( -1.801 0.000 1.568) 2.388 3.230 ( 0.133 0.000 0.498) 0.516 3.291 ( -0.600 0.000 -0.138) 0.616 3.379 ( -0.835 0.000 1.492) 1.710 3.386 ( -0.370 0.000 0.253) 0.448 3.416 ( 1.074 0.000 -1.557) 1.891 3.679 ( -1.686 0.000 1.065) 1.994 3.708 ( 0.220 0.000 0.210) 0.304 3.725 ( 0.055 0.000 0.581) 0.583 3.738 ( 0.476 0.000 0.563) 0.737 3.790 ( 0.320 0.000 -0.575) 0.658 3.806 ( -2.601 0.000 2.771) 3.801 3.882 ( -0.791 0.000 -2.014) 2.164 3.887 ( -0.123 0.000 0.713) 0.723 3.907 ( 0.192 0.000 0.055) 0.200 3.967 ( 0.263 0.000 0.008) 0.263 4.077 ( -1.594 0.000 0.786) 1.777 4.086 ( 0.337 0.000 0.282) 0.439 4.192 ( -0.043 0.000 -0.788) 0.790 4.254 ( 0.746 0.000 -4.703) 4.762 4.260 ( 0.693 0.000 0.019) 0.693 4.286 ( 0.200 0.000 0.152) 0.251 4.293 ( -0.077 0.000 0.782) 0.785 4.321 ( 1.054 0.000 -0.443) 1.143 4.345 ( -0.004 0.000 -0.220) 0.220 4.349 ( -0.443 0.000 0.332) 0.553 4.394 ( 0.669 0.000 2.487) 2.576 4.431 ( -0.118 0.000 2.046) 2.050 4.463 ( -0.491 0.000 2.493) 2.541 4.520 ( 0.244 0.000 0.662) 0.706 4.543 ( 0.481 0.000 0.237) 0.536 4.555 ( -0.155 0.000 -0.911) 0.924 4.642 ( -1.073 0.000 0.592) 1.226 4.696 ( 0.197 0.000 2.262) 2.271 4.811 ( 0.075 0.000 1.730) 1.732 4.850 ( -1.188 0.000 -2.061) 2.379 4.902 ( -0.005 0.000 -1.461) 1.461 4.920 ( 0.139 0.000 -0.797) 0.809 5.019 ( -2.190 0.000 1.560) 2.689 5.031 ( 0.497 0.000 0.683) 0.845 5.227 ( -0.757 0.000 -0.998) 1.253 5.298 ( 1.397 0.000 1.278) 1.893 5.328 ( -1.764 0.000 -0.442) 1.818 5.362 ( 0.119 0.000 -1.168) 1.174 5.401 ( -0.690 0.000 -1.687) 1.823 5.413 ( -0.053 0.000 -0.855) 0.857 5.441 ( -2.049 0.000 0.395) 2.087 5.458 ( 0.025 0.000 0.305) 0.306 5.483 ( 0.328 0.000 0.180) 0.374 5.532 ( 0.357 0.000 0.071) 0.364 5.621 ( 0.266 0.000 0.703) 0.751 5.629 ( -0.647 0.000 -1.851) 1.961 5.673 ( -0.031 0.000 -0.028) 0.042 5.693 ( 0.371 0.000 -0.006) 0.371 5.719 ( 1.275 0.000 1.456) 1.936 5.763 ( -2.050 0.000 -0.101) 2.052 5.771 ( 2.412 0.000 -0.976) 2.602 5.827 ( 0.083 0.000 -1.763) 1.765 6.100 ( -0.692 0.000 -0.001) 0.692 6.146 ( -0.967 0.000 1.376) 1.682 6.172 ( 0.313 0.000 -0.472) 0.566 6.210 ( 1.723 0.000 -0.608) 1.827 6.353 ( -0.028 0.000 0.424) 0.424 6.374 ( -1.189 0.000 -1.386) 1.826 6.700 ( 1.589 0.000 2.178) 2.696 6.865 ( 0.449 0.000 0.818) 0.933 11.372 ( -0.851 0.000 -3.138) 3.251 11.374 ( 0.125 0.000 -1.211) 1.218 11.670 ( 0.645 0.000 3.935) 3.988 11.779 ( -9.234 0.000 13.267) 16.164 11.920 ( 1.971 0.000 2.670) 3.319 12.246 ( -1.856 0.000 0.820) 2.029 12.397 ( -0.236 0.000 -0.407) 0.470 12.438 ( -1.284 0.000 -0.571) 1.405 13.381 ( 0.408 0.000 0.103) 0.421 13.402 ( 0.088 0.000 -0.035) 0.095 13.409 ( 0.267 0.000 0.075) 0.277 13.418 ( 0.531 0.000 0.563) 0.773 13.694 ( -0.041 0.000 -0.209) 0.213 13.737 ( 0.182 0.000 0.040) 0.187 15.012 ( 0.130 0.000 -0.030) 0.133 15.044 ( 0.036 0.000 -0.132) 0.137 17.148 ( 0.576 0.000 -0.058) 0.579 17.255 ( 0.406 0.000 -0.619) 0.740 17.325 ( 0.855 0.000 0.765) 1.147 17.499 ( 2.373 0.000 -6.559) 6.976 36.218 ( 0.022 0.000 0.167) 0.169 36.220 ( 0.114 0.000 0.252) 0.277 36.532 ( -0.196 0.000 0.011) 0.196 36.545 ( -0.129 0.000 -0.231) 0.264 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.456 ( 7.616 0.000 6.007) 9.699 0.478 ( 6.763 0.000 7.598) 10.172 0.668 ( 3.472 0.000 3.661) 5.045 0.691 ( 1.953 0.000 -0.583) 2.038 0.696 ( 4.692 0.000 5.965) 7.589 0.771 ( 0.107 0.000 -1.128) 1.133 0.812 ( -3.484 0.000 -4.010) 5.312 0.832 ( -0.733 0.000 -2.905) 2.996 0.893 ( -1.716 0.000 1.798) 2.485 0.933 ( -1.492 0.000 -2.247) 2.697 0.941 ( 0.997 0.000 0.576) 1.152 0.978 ( 0.962 0.000 0.146) 0.973 0.979 ( -1.625 0.000 -2.389) 2.889 1.017 ( -0.108 0.000 0.296) 0.315 1.027 ( 2.044 0.000 3.525) 4.074 1.084 ( 0.319 0.000 -0.513) 0.604 1.099 ( 0.207 0.000 0.746) 0.774 1.114 ( -1.323 0.000 0.855) 1.575 1.253 ( 1.251 0.000 4.041) 4.230 1.264 ( 1.582 0.000 4.409) 4.684 1.304 ( 0.044 0.000 1.252) 1.253 1.324 ( -0.251 0.000 -0.281) 0.376 1.335 ( -1.038 0.000 0.997) 1.439 1.361 ( -0.223 0.000 1.711) 1.726 1.363 ( -0.797 0.000 -1.149) 1.398 1.378 ( -1.240 0.000 -0.565) 1.362 1.395 ( -0.132 0.000 0.266) 0.297 1.400 ( -1.813 0.000 -1.138) 2.140 1.433 ( -0.265 0.000 0.082) 0.277 1.433 ( -0.265 0.000 0.083) 0.277 1.440 ( 0.096 0.000 1.712) 1.715 1.493 ( -0.588 0.000 1.476) 1.589 1.507 ( -0.295 0.000 -0.816) 0.868 1.545 ( 0.204 0.000 4.488) 4.493 1.548 ( 1.034 0.000 4.964) 5.070 1.552 ( -1.065 0.000 -1.585) 1.910 1.573 ( -0.230 0.000 0.050) 0.236 1.587 ( 1.231 0.000 1.971) 2.324 1.601 ( 0.135 0.000 0.368) 0.392 1.607 ( 0.921 0.000 -0.089) 0.925 1.622 ( 0.490 0.000 -0.058) 0.493 1.627 ( 0.666 0.000 -1.917) 2.030 1.652 ( 0.795 0.000 -1.336) 1.555 1.657 ( 0.207 0.000 -1.027) 1.047 1.669 ( 0.286 0.000 -1.684) 1.708 1.673 ( -1.565 0.000 0.690) 1.711 1.688 ( -0.525 0.000 -0.376) 0.645 1.729 ( -0.306 0.000 -2.766) 2.783 1.741 ( 0.531 0.000 0.120) 0.544 1.778 ( -1.446 0.000 1.281) 1.932 1.807 ( 0.631 0.000 -0.201) 0.662 1.845 ( -0.234 0.000 -1.329) 1.350 1.857 ( -1.464 0.000 -1.841) 2.352 1.864 ( -1.448 0.000 -1.316) 1.957 1.896 ( -0.654 0.000 -0.894) 1.108 1.913 ( 0.603 0.000 -0.478) 0.770 1.921 ( -1.041 0.000 -2.585) 2.786 1.930 ( -0.649 0.000 -1.612) 1.738 1.934 ( 0.376 0.000 -1.194) 1.252 1.987 ( 0.041 0.000 0.531) 0.533 2.006 ( -0.951 0.000 -0.148) 0.963 2.030 ( 0.168 0.000 -0.357) 0.395 2.096 ( -0.302 0.000 -1.306) 1.340 2.122 ( 0.040 0.000 0.266) 0.269 2.181 ( 0.356 0.000 -0.068) 0.362 2.194 ( -0.847 0.000 -1.785) 1.976 2.202 ( -0.652 0.000 -0.770) 1.009 2.217 ( 0.012 0.000 0.292) 0.292 2.298 ( 0.544 0.000 -0.938) 1.084 2.308 ( 0.334 0.000 0.498) 0.600 2.355 ( 0.283 0.000 0.160) 0.325 2.365 ( -0.327 0.000 -1.338) 1.377 2.391 ( 0.562 0.000 -0.329) 0.651 2.421 ( 0.595 0.000 0.915) 1.092 2.468 ( 0.377 0.000 -0.455) 0.590 2.471 ( 0.018 0.000 1.603) 1.603 2.474 ( -0.113 0.000 -0.088) 0.144 2.496 ( -0.163 0.000 -1.499) 1.508 2.530 ( -0.014 0.000 0.424) 0.424 2.560 ( 0.182 0.000 0.416) 0.454 2.582 ( -0.106 0.000 -0.993) 0.999 2.590 ( 0.433 0.000 0.589) 0.731 2.634 ( -0.143 0.000 -0.278) 0.313 2.635 ( -0.357 0.000 -0.176) 0.399 2.723 ( 0.719 0.000 0.818) 1.089 2.758 ( 0.346 0.000 2.047) 2.076 2.813 ( -0.599 0.000 -2.704) 2.769 2.823 ( -0.667 0.000 -1.025) 1.223 2.825 ( -0.401 0.000 1.095) 1.166 2.835 ( 0.222 0.000 0.339) 0.405 2.872 ( -0.197 0.000 -0.484) 0.523 2.886 ( -1.250 0.000 1.865) 2.245 2.935 ( 0.456 0.000 -2.408) 2.451 2.966 ( 0.680 0.000 0.140) 0.694 3.029 ( -0.495 0.000 -0.920) 1.045 3.049 ( 0.439 0.000 0.101) 0.450 3.081 ( -0.494 0.000 0.365) 0.614 3.100 ( 0.523 0.000 0.269) 0.588 3.100 ( -0.325 0.000 -0.512) 0.607 3.114 ( -0.247 0.000 0.234) 0.340 3.162 ( -0.409 0.000 -0.836) 0.931 3.202 ( 1.332 0.000 1.924) 2.340 3.221 ( 0.429 0.000 1.655) 1.710 3.244 ( 0.612 0.000 1.378) 1.508 3.279 ( -0.547 0.000 -0.277) 0.613 3.380 ( -0.595 0.000 0.106) 0.605 3.383 ( -0.832 0.000 2.308) 2.454 3.414 ( 0.984 0.000 -2.336) 2.535 3.663 ( -1.110 0.000 0.339) 1.160 3.716 ( 0.404 0.000 0.315) 0.512 3.731 ( -0.154 0.000 0.617) 0.636 3.751 ( 0.354 0.000 0.515) 0.625 3.794 ( 0.896 0.000 -0.398) 0.980 3.794 ( -0.820 0.000 0.423) 0.922 3.846 ( -1.124 0.000 -2.016) 2.308 3.891 ( -0.201 0.000 0.495) 0.534 3.912 ( 0.248 0.000 0.101) 0.268 3.972 ( 0.224 0.000 0.114) 0.252 4.057 ( -0.495 0.000 -1.152) 1.254 4.091 ( 0.053 0.000 -0.026) 0.059 4.186 ( 0.061 0.000 -0.492) 0.495 4.232 ( 0.372 0.000 -1.737) 1.776 4.274 ( 0.531 0.000 0.561) 0.772 4.289 ( 0.136 0.000 -0.134) 0.191 4.300 ( -0.061 0.000 0.923) 0.925 4.329 ( 0.308 0.000 0.039) 0.311 4.346 ( -0.348 0.000 0.360) 0.501 4.347 ( 0.146 0.000 0.123) 0.191 4.422 ( 0.193 0.000 1.483) 1.495 4.424 ( -0.809 0.000 -0.485) 0.943 4.489 ( -0.429 0.000 2.757) 2.790 4.538 ( 0.472 0.000 1.642) 1.709 4.547 ( 0.104 0.000 -0.391) 0.405 4.562 ( 0.367 0.000 1.890) 1.925 4.629 ( -0.100 0.000 -1.180) 1.184 4.711 ( -0.781 0.000 0.488) 0.921 4.817 ( -0.242 0.000 -0.655) 0.698 4.831 ( 0.506 0.000 0.999) 1.120 4.886 ( -0.117 0.000 -1.772) 1.775 4.912 ( -0.053 0.000 -0.847) 0.849 5.000 ( -0.951 0.000 0.113) 0.957 5.045 ( 0.483 0.000 0.490) 0.688 5.203 ( -0.726 0.000 -1.166) 1.374 5.293 ( -1.614 0.000 -0.533) 1.700 5.332 ( 0.905 0.000 0.819) 1.221 5.352 ( -0.204 0.000 -0.605) 0.638 5.378 ( -0.187 0.000 -0.728) 0.752 5.401 ( -0.206 0.000 -1.051) 1.072 5.417 ( -1.273 0.000 0.569) 1.394 5.459 ( -0.083 0.000 -0.022) 0.086 5.490 ( 0.316 0.000 0.071) 0.324 5.539 ( 0.387 0.000 0.170) 0.422 5.604 ( -0.558 0.000 -1.065) 1.202 5.625 ( -0.015 0.000 -0.167) 0.167 5.670 ( -0.273 0.000 -0.067) 0.281 5.704 ( 0.253 0.000 0.447) 0.514 5.732 ( -1.044 0.000 -0.228) 1.069 5.755 ( 1.397 0.000 1.080) 1.765 5.796 ( 0.814 0.000 0.433) 0.922 5.802 ( -0.931 0.000 -1.492) 1.758 6.093 ( -0.182 0.000 0.224) 0.288 6.150 ( -0.463 0.000 1.407) 1.482 6.170 ( 0.184 0.000 -0.725) 0.748 6.228 ( 1.248 0.000 -0.701) 1.432 6.339 ( -1.232 0.000 -1.278) 1.775 6.358 ( 0.571 0.000 -0.443) 0.722 6.749 ( 1.519 0.000 1.920) 2.448 6.880 ( 0.377 0.000 0.731) 0.823 11.333 ( -0.518 0.000 -2.131) 2.193 11.363 ( 0.111 0.000 -1.234) 1.239 11.716 ( 0.613 0.000 2.877) 2.941 11.762 ( -3.383 0.000 4.175) 5.373 11.979 ( 1.465 0.000 2.698) 3.070 12.227 ( -1.541 0.000 1.031) 1.854 12.385 ( -0.411 0.000 -0.846) 0.940 12.407 ( -1.440 0.000 -0.814) 1.654 13.390 ( 0.464 0.000 0.190) 0.502 13.403 ( 0.069 0.000 -0.053) 0.087 13.415 ( 0.295 0.000 0.108) 0.314 13.432 ( 0.443 0.000 0.429) 0.617 13.692 ( -0.028 0.000 -0.200) 0.202 13.740 ( 0.192 0.000 0.044) 0.197 15.014 ( 0.126 0.000 -0.033) 0.130 15.043 ( 0.039 0.000 -0.128) 0.134 17.157 ( 0.550 0.000 -0.088) 0.557 17.257 ( 0.401 0.000 -0.486) 0.630 17.348 ( 0.903 0.000 0.706) 1.146 17.473 ( 0.230 0.000 -2.472) 2.483 36.220 ( 0.017 0.000 0.169) 0.170 36.225 ( 0.120 0.000 0.263) 0.289 36.529 ( -0.108 0.000 -0.131) 0.170 36.540 ( -0.132 0.000 -0.238) 0.272 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.564 ( 0.000 0.000 0.000) 0.000 0.591 ( 0.000 0.000 0.000) 0.000 0.670 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 -0.000) 0.000 0.738 ( 0.000 0.000 0.000) 0.000 0.779 ( 0.000 0.000 -0.000) 0.000 0.799 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.959 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.295 ( -0.000 0.000 -0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 -0.000) 0.000 1.330 ( -0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 -0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 -0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 -0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.598 ( -0.000 0.000 -0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.618 ( -0.000 0.000 -0.000) 0.000 1.638 ( -0.000 0.000 -0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.689 ( -0.000 0.000 -0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.823 ( -0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 -0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 -0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 -0.000) 0.000 2.476 ( -0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.563 ( -0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.783 ( -0.000 0.000 -0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 -0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.723 ( -0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.813 ( -0.000 0.000 -0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.332 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.499 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 -0.000) 0.000 4.621 ( -0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 -0.000) 0.000 4.907 ( 0.000 0.000 0.000) 0.000 4.993 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.190 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.339 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.393 ( 0.000 0.000 0.000) 0.000 5.411 ( -0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 -0.000) 0.000 5.493 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.623 ( 0.000 0.000 -0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.703 ( 0.000 0.000 0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 5.773 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 6.095 ( 0.000 0.000 0.000) 0.000 6.154 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.361 ( 0.000 0.000 0.000) 0.000 6.772 ( 0.000 0.000 0.000) 0.000 6.887 ( 0.000 0.000 0.000) 0.000 11.318 ( 0.000 0.000 0.000) 0.000 11.357 ( 0.000 0.000 0.000) 0.000 11.737 ( 0.000 0.000 0.000) 0.000 11.756 ( 0.000 0.000 0.000) 0.000 12.005 ( 0.000 0.000 0.000) 0.000 12.220 ( 0.000 0.000 0.000) 0.000 12.376 ( 0.000 0.000 0.000) 0.000 12.389 ( 0.000 0.000 0.000) 0.000 13.396 ( 0.000 0.000 0.000) 0.000 13.404 ( 0.000 0.000 0.000) 0.000 13.418 ( 0.000 0.000 0.000) 0.000 13.438 ( 0.000 0.000 0.000) 0.000 13.690 ( 0.000 0.000 0.000) 0.000 13.742 ( 0.000 0.000 0.000) 0.000 15.015 ( 0.000 0.000 0.000) 0.000 15.042 ( 0.000 0.000 0.000) 0.000 17.162 ( 0.000 0.000 0.000) 0.000 17.258 ( 0.000 0.000 0.000) 0.000 17.360 ( 0.000 0.000 0.000) 0.000 17.463 ( 0.000 0.000 0.000) 0.000 36.221 ( 0.000 0.000 0.000) 0.000 36.227 ( 0.000 0.000 0.000) 0.000 36.527 ( 0.000 0.000 0.000) 0.000 36.538 ( 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.259 ( 0.000 12.657 0.000) 12.657 0.380 ( 0.000 17.853 0.000) 17.853 0.445 ( 0.000 4.097 0.000) 4.097 0.562 ( 0.000 7.190 0.000) 7.190 0.673 ( 0.000 -7.234 0.000) 7.234 0.825 ( 0.000 1.684 0.000) 1.684 0.836 ( 0.000 -2.307 0.000) 2.307 0.872 ( 0.000 1.363 0.000) 1.363 0.875 ( 0.000 -3.976 0.000) 3.976 0.933 ( 0.000 -2.436 0.000) 2.436 0.938 ( 0.000 -1.140 0.000) 1.140 0.960 ( 0.000 -8.288 0.000) 8.288 0.984 ( 0.000 1.972 0.000) 1.972 1.012 ( 0.000 -0.771 0.000) 0.771 1.042 ( 0.000 0.716 0.000) 0.716 1.051 ( 0.000 0.192 0.000) 0.192 1.100 ( 0.000 0.991 0.000) 0.991 1.123 ( 0.000 -0.844 0.000) 0.844 1.188 ( 0.000 0.237 0.000) 0.237 1.189 ( 0.000 0.090 0.000) 0.090 1.295 ( 0.000 1.610 0.000) 1.610 1.321 ( 0.000 -0.838 0.000) 0.838 1.342 ( 0.000 2.350 0.000) 2.350 1.359 ( 0.000 0.145 0.000) 0.145 1.370 ( 0.000 -0.367 0.000) 0.367 1.393 ( 0.000 -2.178 0.000) 2.178 1.404 ( 0.000 1.080 0.000) 1.080 1.416 ( 0.000 1.465 0.000) 1.465 1.426 ( 0.000 -0.885 0.000) 0.885 1.439 ( 0.000 -0.733 0.000) 0.733 1.476 ( 0.000 1.683 0.000) 1.683 1.497 ( 0.000 -0.217 0.000) 0.217 1.501 ( 0.000 -0.788 0.000) 0.788 1.509 ( 0.000 -1.267 0.000) 1.267 1.523 ( 0.000 0.813 0.000) 0.813 1.549 ( 0.000 -0.835 0.000) 0.835 1.555 ( 0.000 -1.034 0.000) 1.034 1.563 ( 0.000 -1.146 0.000) 1.146 1.595 ( 0.000 -0.745 0.000) 0.745 1.602 ( 0.000 -1.813 0.000) 1.813 1.608 ( 0.000 2.975 0.000) 2.975 1.629 ( 0.000 2.222 0.000) 2.222 1.658 ( 0.000 -0.027 0.000) 0.027 1.660 ( 0.000 -0.407 0.000) 0.407 1.668 ( 0.000 -1.811 0.000) 1.811 1.682 ( 0.000 -1.254 0.000) 1.254 1.709 ( 0.000 -1.503 0.000) 1.503 1.711 ( 0.000 -1.091 0.000) 1.091 1.773 ( 0.000 3.317 0.000) 3.317 1.822 ( 0.000 -0.008 0.000) 0.008 1.830 ( 0.000 -1.362 0.000) 1.362 1.845 ( 0.000 -2.170 0.000) 2.170 1.866 ( 0.000 0.860 0.000) 0.860 1.870 ( 0.000 0.018 0.000) 0.018 1.907 ( 0.000 1.311 0.000) 1.311 1.926 ( 0.000 -0.202 0.000) 0.202 1.944 ( 0.000 1.085 0.000) 1.085 1.955 ( 0.000 -0.356 0.000) 0.356 1.995 ( 0.000 -0.249 0.000) 0.249 2.006 ( 0.000 -0.798 0.000) 0.798 2.043 ( 0.000 0.830 0.000) 0.830 2.051 ( 0.000 0.368 0.000) 0.368 2.130 ( 0.000 0.530 0.000) 0.530 2.133 ( 0.000 0.455 0.000) 0.455 2.187 ( 0.000 0.876 0.000) 0.876 2.202 ( 0.000 -0.825 0.000) 0.825 2.241 ( 0.000 0.247 0.000) 0.247 2.242 ( 0.000 -0.090 0.000) 0.090 2.311 ( 0.000 0.686 0.000) 0.686 2.321 ( 0.000 -0.142 0.000) 0.142 2.351 ( 0.000 1.568 0.000) 1.568 2.383 ( 0.000 -1.399 0.000) 1.399 2.387 ( 0.000 0.186 0.000) 0.186 2.391 ( 0.000 -0.194 0.000) 0.194 2.461 ( 0.000 1.040 0.000) 1.040 2.473 ( 0.000 -0.071 0.000) 0.071 2.501 ( 0.000 1.660 0.000) 1.660 2.532 ( 0.000 -1.274 0.000) 1.274 2.537 ( 0.000 0.453 0.000) 0.453 2.538 ( 0.000 0.393 0.000) 0.393 2.548 ( 0.000 0.807 0.000) 0.807 2.580 ( 0.000 -2.051 0.000) 2.051 2.644 ( 0.000 -0.114 0.000) 0.114 2.646 ( 0.000 -0.274 0.000) 0.274 2.703 ( 0.000 0.047 0.000) 0.047 2.710 ( 0.000 -0.802 0.000) 0.802 2.807 ( 0.000 1.016 0.000) 1.016 2.817 ( 0.000 0.639 0.000) 0.639 2.861 ( 0.000 0.240 0.000) 0.240 2.867 ( 0.000 -0.893 0.000) 0.893 2.924 ( 0.000 -0.139 0.000) 0.139 2.924 ( 0.000 -0.397 0.000) 0.397 2.925 ( 0.000 0.813 0.000) 0.813 2.935 ( 0.000 0.058 0.000) 0.058 3.038 ( 0.000 0.650 0.000) 0.650 3.050 ( 0.000 -0.444 0.000) 0.444 3.073 ( 0.000 1.161 0.000) 1.161 3.078 ( 0.000 -0.173 0.000) 0.173 3.103 ( 0.000 -0.325 0.000) 0.325 3.111 ( 0.000 -1.280 0.000) 1.280 3.120 ( 0.000 0.260 0.000) 0.260 3.124 ( 0.000 -0.414 0.000) 0.414 3.234 ( 0.000 1.356 0.000) 1.356 3.251 ( 0.000 2.113 0.000) 2.113 3.272 ( 0.000 -2.176 0.000) 2.176 3.315 ( 0.000 -4.221 0.000) 4.221 3.404 ( 0.000 0.846 0.000) 0.846 3.414 ( 0.000 -0.129 0.000) 0.129 3.701 ( 0.000 1.195 0.000) 1.195 3.722 ( 0.000 -0.758 0.000) 0.758 3.734 ( 0.000 0.819 0.000) 0.819 3.745 ( 0.000 -0.428 0.000) 0.428 3.830 ( 0.000 3.056 0.000) 3.056 3.871 ( 0.000 -1.071 0.000) 1.071 3.878 ( 0.000 -1.226 0.000) 1.226 3.879 ( 0.000 -0.918 0.000) 0.918 3.928 ( 0.000 1.944 0.000) 1.944 3.960 ( 0.000 -0.871 0.000) 0.871 4.062 ( 0.000 2.484 0.000) 2.484 4.105 ( 0.000 -1.693 0.000) 1.693 4.227 ( 0.000 -0.740 0.000) 0.740 4.232 ( 0.000 -1.190 0.000) 1.190 4.268 ( 0.000 1.180 0.000) 1.180 4.287 ( 0.000 -0.345 0.000) 0.345 4.299 ( 0.000 0.854 0.000) 0.854 4.317 ( 0.000 -0.971 0.000) 0.971 4.346 ( 0.000 -0.195 0.000) 0.195 4.351 ( 0.000 -0.904 0.000) 0.904 4.389 ( 0.000 1.708 0.000) 1.708 4.418 ( 0.000 -0.488 0.000) 0.488 4.461 ( 0.000 1.286 0.000) 1.286 4.500 ( 0.000 -1.681 0.000) 1.681 4.544 ( 0.000 0.334 0.000) 0.334 4.551 ( 0.000 -0.584 0.000) 0.584 4.666 ( 0.000 2.368 0.000) 2.368 4.705 ( 0.000 -1.097 0.000) 1.097 4.829 ( 0.000 3.107 0.000) 3.107 4.860 ( 0.000 -0.549 0.000) 0.549 4.895 ( 0.000 -0.995 0.000) 0.995 4.916 ( 0.000 -1.608 0.000) 1.608 4.994 ( 0.000 0.168 0.000) 0.168 5.004 ( 0.000 -1.446 0.000) 1.446 5.254 ( 0.000 1.374 0.000) 1.374 5.283 ( 0.000 -1.286 0.000) 1.286 5.330 ( 0.000 0.263 0.000) 0.263 5.340 ( 0.000 -0.573 0.000) 0.573 5.422 ( 0.000 0.031 0.000) 0.031 5.434 ( 0.000 -1.287 0.000) 1.287 5.448 ( 0.000 0.813 0.000) 0.813 5.470 ( 0.000 -0.961 0.000) 0.961 5.499 ( 0.000 1.807 0.000) 1.807 5.522 ( 0.000 -0.643 0.000) 0.643 5.626 ( 0.000 0.365 0.000) 0.365 5.633 ( 0.000 -0.338 0.000) 0.338 5.676 ( 0.000 0.161 0.000) 0.161 5.676 ( 0.000 0.013 0.000) 0.013 5.712 ( 0.000 2.518 0.000) 2.518 5.730 ( 0.000 2.976 0.000) 2.976 5.767 ( 0.000 -2.127 0.000) 2.127 5.800 ( 0.000 -3.104 0.000) 3.104 6.116 ( 0.000 0.894 0.000) 0.894 6.142 ( 0.000 -1.824 0.000) 1.824 6.188 ( 0.000 3.261 0.000) 3.261 6.227 ( 0.000 0.279 0.000) 0.279 6.342 ( 0.000 0.087 0.000) 0.087 6.365 ( 0.000 -2.518 0.000) 2.518 6.727 ( 0.000 4.552 0.000) 4.552 6.816 ( 0.000 -3.822 0.000) 3.822 11.383 ( 0.000 0.394 0.000) 0.394 11.393 ( 0.000 -0.580 0.000) 0.580 11.665 ( 0.000 1.979 0.000) 1.979 11.704 ( 0.000 -1.582 0.000) 1.582 12.045 ( 0.000 0.995 0.000) 0.995 12.070 ( 0.000 -1.339 0.000) 1.339 12.414 ( 0.000 1.247 0.000) 1.247 12.440 ( 0.000 -1.111 0.000) 1.111 13.383 ( 0.000 0.566 0.000) 0.566 13.397 ( 0.000 -0.765 0.000) 0.765 13.404 ( 0.000 0.223 0.000) 0.223 13.409 ( 0.000 -0.174 0.000) 0.174 13.707 ( 0.000 0.969 0.000) 0.969 13.726 ( 0.000 -0.829 0.000) 0.829 15.022 ( 0.000 0.688 0.000) 0.688 15.037 ( 0.000 -0.689 0.000) 0.689 17.169 ( 0.000 2.411 0.000) 2.411 17.224 ( 0.000 -2.741 0.000) 2.741 17.508 ( 0.000 1.436 0.000) 1.436 17.535 ( 0.000 -1.097 0.000) 1.097 36.217 ( 0.000 0.011 0.000) 0.011 36.217 ( 0.000 -0.010 0.000) 0.010 36.536 ( 0.000 0.373 0.000) 0.373 36.544 ( 0.000 -0.369 0.000) 0.369 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.341 ( 5.028 7.553 7.039) 11.483 0.435 ( 5.860 8.615 0.327) 10.424 0.527 ( 2.117 0.177 9.303) 9.542 0.638 ( 4.662 13.347 7.158) 15.846 0.701 ( 2.143 -6.568 1.247) 7.021 0.780 ( -1.449 3.310 -2.569) 4.434 0.842 ( 0.313 -2.049 -1.787) 2.737 0.872 ( 0.073 -2.248 0.123) 2.252 0.895 ( -0.574 -1.561 1.425) 2.190 0.912 ( 0.358 -0.005 0.635) 0.729 0.946 ( 0.160 -1.142 0.195) 1.169 0.963 ( -0.752 0.125 0.756) 1.074 0.985 ( -0.074 -3.740 -1.646) 4.087 1.018 ( 0.797 -3.230 1.350) 3.591 1.032 ( -0.826 0.561 -0.786) 1.271 1.038 ( -0.877 0.220 -1.396) 1.663 1.094 ( -0.103 0.607 -0.965) 1.145 1.107 ( -0.293 -0.773 -1.408) 1.633 1.200 ( 0.769 0.194 1.595) 1.781 1.210 ( 1.222 -0.300 1.740) 2.147 1.299 ( 0.196 1.008 0.877) 1.350 1.321 ( -0.141 -1.211 0.015) 1.219 1.350 ( -0.053 1.949 1.300) 2.343 1.367 ( -0.811 0.988 2.509) 2.816 1.379 ( -0.632 0.194 0.807) 1.043 1.393 ( -0.471 -0.355 0.461) 0.749 1.403 ( -0.245 0.491 -0.673) 0.869 1.412 ( 0.345 -0.438 1.229) 1.349 1.428 ( -0.351 0.204 0.525) 0.664 1.435 ( -0.742 -0.325 0.601) 1.009 1.475 ( -1.285 0.752 -2.246) 2.695 1.479 ( -0.758 -0.527 0.641) 1.124 1.494 ( 0.010 -0.617 0.294) 0.684 1.499 ( -0.776 0.385 0.791) 1.173 1.520 ( 0.335 -1.870 0.915) 2.109 1.531 ( 0.121 -1.284 -0.648) 1.443 1.565 ( -0.201 -0.390 0.870) 0.974 1.581 ( 0.300 -0.392 1.149) 1.250 1.591 ( -0.263 0.221 -0.254) 0.427 1.594 ( 0.029 0.157 -0.589) 0.610 1.620 ( -0.070 0.126 0.656) 0.671 1.634 ( 0.342 1.800 0.388) 1.873 1.648 ( -0.348 -0.954 -1.056) 1.465 1.658 ( 0.037 0.656 -0.531) 0.845 1.666 ( 0.220 -0.934 -0.035) 0.960 1.685 ( -0.133 -1.184 0.274) 1.223 1.700 ( -1.207 -0.736 0.585) 1.530 1.709 ( 0.413 -1.300 -0.383) 1.417 1.761 ( -0.668 1.634 -0.966) 2.012 1.786 ( -1.971 -0.026 -0.385) 2.008 1.828 ( 0.038 0.181 -1.634) 1.644 1.843 ( 0.471 -1.329 -0.874) 1.659 1.879 ( 0.251 0.199 0.766) 0.830 1.883 ( 0.115 -0.004 0.330) 0.350 1.909 ( 0.430 0.951 -0.630) 1.219 1.924 ( -0.042 -0.163 -0.576) 0.600 1.940 ( -0.336 1.166 -0.101) 1.218 1.957 ( -0.133 -0.535 -0.224) 0.595 1.968 ( -0.578 0.335 -3.070) 3.141 1.984 ( -0.338 -0.928 -2.600) 2.781 2.033 ( -0.862 0.903 -0.373) 1.303 2.043 ( -0.684 0.021 -0.581) 0.897 2.126 ( -0.036 0.708 -0.986) 1.214 2.131 ( -0.030 0.375 -0.351) 0.515 2.185 ( 0.071 0.844 -0.241) 0.881 2.200 ( -0.213 -0.767 0.034) 0.797 2.227 ( -0.825 0.057 -1.385) 1.613 2.229 ( -0.676 -0.054 -1.067) 1.264 2.306 ( -0.159 0.585 -0.291) 0.673 2.314 ( 0.203 0.030 -1.131) 1.150 2.356 ( 0.505 1.261 -0.107) 1.363 2.379 ( -0.041 -0.754 -0.791) 1.094 2.391 ( 0.214 0.312 0.373) 0.531 2.399 ( 0.361 -0.349 1.041) 1.156 2.458 ( 0.055 0.659 0.197) 0.690 2.468 ( 0.001 -0.110 -0.511) 0.522 2.502 ( -0.047 1.826 0.123) 1.831 2.523 ( -0.345 0.769 -1.269) 1.524 2.533 ( -0.176 -0.378 0.130) 0.436 2.537 ( 0.090 -0.832 -0.107) 0.843 2.568 ( 0.763 0.000 1.048) 1.297 2.580 ( -0.009 -1.223 0.192) 1.238 2.637 ( -0.279 -0.056 -0.408) 0.498 2.640 ( -0.303 -0.284 -0.326) 0.528 2.711 ( 0.451 0.128 0.569) 0.738 2.718 ( 0.543 -0.872 0.754) 1.274 2.815 ( 0.204 0.426 0.715) 0.857 2.826 ( 0.196 0.140 0.905) 0.937 2.850 ( -0.957 0.733 -0.828) 1.462 2.864 ( -0.014 -0.418 -1.290) 1.356 2.892 ( -1.571 0.804 -0.197) 1.776 2.920 ( -0.447 -1.018 0.138) 1.120 2.926 ( 0.031 1.136 -0.349) 1.189 2.946 ( 0.888 -0.202 -0.627) 1.105 3.039 ( 0.415 0.590 -0.794) 1.073 3.046 ( 0.252 0.503 -0.839) 1.010 3.074 ( 0.355 -1.237 0.033) 1.288 3.078 ( -0.534 -1.130 -0.611) 1.391 3.101 ( 0.126 1.352 2.081) 2.485 3.125 ( 0.499 -0.140 0.800) 0.953 3.146 ( 1.225 -0.144 2.101) 2.437 3.155 ( 1.545 -0.595 2.019) 2.611 3.223 ( -1.075 1.387 -0.085) 1.757 3.250 ( -0.345 1.756 0.405) 1.835 3.265 ( -0.414 -2.067 -0.499) 2.166 3.315 ( -0.290 -4.300 0.520) 4.341 3.401 ( -0.606 0.991 0.591) 1.303 3.415 ( 0.189 -0.301 -0.263) 0.442 3.691 ( -1.235 1.048 0.280) 1.643 3.713 ( -0.205 -0.691 -1.206) 1.405 3.738 ( 0.147 0.711 0.416) 0.837 3.744 ( -0.023 0.261 0.523) 0.585 3.820 ( -0.251 2.435 -1.406) 2.823 3.828 ( -2.103 0.994 -0.129) 2.330 3.869 ( 0.214 -0.968 -1.115) 1.492 3.880 ( -0.144 -1.071 -0.233) 1.106 3.930 ( -0.558 1.907 0.401) 2.027 3.961 ( 0.121 -0.908 -0.019) 0.916 4.070 ( 0.469 1.307 0.002) 1.389 4.098 ( -0.402 -0.883 -0.298) 1.015 4.207 ( -0.534 0.735 -1.410) 1.677 4.230 ( 0.393 -1.748 -2.466) 3.048 4.272 ( 0.115 1.258 0.328) 1.305 4.294 ( 0.289 0.516 -0.817) 1.009 4.296 ( -0.458 -0.054 0.550) 0.718 4.301 ( 0.534 -1.016 0.468) 1.239 4.344 ( -0.148 0.000 0.007) 0.148 4.351 ( -0.208 -0.362 0.205) 0.465 4.405 ( 0.139 1.292 2.417) 2.744 4.439 ( -0.229 -1.845 2.999) 3.528 4.462 ( -0.095 2.539 0.998) 2.729 4.509 ( -0.166 -1.624 1.603) 2.288 4.544 ( 0.141 0.008 -0.034) 0.145 4.546 ( 0.105 -0.321 -0.641) 0.725 4.664 ( -0.861 1.983 0.427) 2.203 4.696 ( -0.656 -0.706 0.815) 1.263 4.835 ( 0.684 1.800 -0.574) 2.009 4.853 ( -0.505 0.637 -0.292) 0.863 4.883 ( 0.175 -1.126 -1.875) 2.194 4.908 ( -0.024 -1.484 -0.530) 1.576 5.002 ( -0.533 -0.230 1.302) 1.425 5.017 ( 0.135 -1.469 0.657) 1.615 5.245 ( -0.722 1.688 -0.892) 2.041 5.285 ( -0.194 -2.073 -0.381) 2.116 5.325 ( 0.173 1.188 -0.104) 1.205 5.352 ( 0.869 -1.166 -0.047) 1.455 5.401 ( -0.812 0.327 -1.538) 1.769 5.414 ( -0.425 -0.559 -1.291) 1.470 5.454 ( -1.077 1.218 1.389) 2.138 5.468 ( -0.773 -0.004 0.514) 0.928 5.495 ( -0.098 1.114 -0.504) 1.227 5.521 ( -0.262 -1.222 0.111) 1.254 5.618 ( -0.154 0.206 0.141) 0.293 5.627 ( -0.433 -0.446 -0.625) 0.881 5.681 ( 0.400 0.515 0.032) 0.653 5.690 ( 0.857 -0.515 0.548) 1.140 5.722 ( 0.544 1.090 0.637) 1.375 5.745 ( -1.388 -0.836 -0.467) 1.687 5.771 ( 2.394 1.095 0.888) 2.778 5.809 ( 1.203 -2.040 -0.997) 2.570 6.109 ( -0.582 0.711 -0.441) 1.019 6.132 ( -0.431 -1.779 -0.303) 1.855 6.184 ( -0.691 3.138 0.640) 3.276 6.231 ( 0.322 -0.398 -0.004) 0.512 6.346 ( 0.524 -0.298 -0.628) 0.870 6.356 ( 0.302 -1.283 -1.676) 2.132 6.746 ( 1.055 4.077 1.794) 4.577 6.828 ( 0.515 -3.549 1.198) 3.781 11.368 ( -0.058 -0.163 -1.978) 1.985 11.369 ( -0.575 -0.193 -2.849) 2.913 11.688 ( 0.113 1.752 3.840) 4.222 11.730 ( -2.068 -2.521 6.330) 7.120 12.020 ( -0.756 6.091 2.292) 6.551 12.140 ( 1.788 -6.713 1.869) 7.194 12.407 ( -0.790 1.056 -0.071) 1.321 12.429 ( -1.239 -0.956 -0.144) 1.572 13.385 ( 0.297 0.423 -0.012) 0.517 13.397 ( 0.104 -0.624 -0.165) 0.653 13.411 ( 0.425 0.295 0.373) 0.638 13.416 ( 0.529 -0.206 0.515) 0.767 13.706 ( -0.022 1.038 -0.125) 1.046 13.727 ( 0.103 -0.922 -0.014) 0.928 15.021 ( 0.047 0.734 -0.098) 0.742 15.036 ( 0.039 -0.685 -0.118) 0.697 17.174 ( 0.525 2.409 0.008) 2.466 17.228 ( 0.246 -2.625 0.197) 2.644 17.437 ( -3.894 5.219 -2.407) 6.942 17.492 ( -0.153 -1.079 -4.615) 4.742 36.219 ( 0.054 0.045 0.183) 0.196 36.219 ( 0.105 -0.038 0.219) 0.246 36.535 ( -0.110 0.311 -0.122) 0.352 36.542 ( -0.135 -0.319 -0.219) 0.410 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.499 ( 5.932 2.511 4.638) 7.938 0.542 ( 5.625 0.979 2.842) 6.377 0.648 ( 3.346 1.882 4.188) 5.681 0.715 ( 1.069 1.099 -2.254) 2.726 0.755 ( 1.542 -0.310 0.081) 1.575 0.791 ( -0.100 3.842 0.835) 3.933 0.805 ( -0.335 5.180 3.344) 6.175 0.886 ( -0.855 1.894 0.541) 2.148 0.898 ( -0.709 1.090 1.003) 1.642 0.930 ( -0.440 -0.327 -2.280) 2.345 0.945 ( 1.527 -0.247 2.039) 2.559 0.967 ( 0.210 -0.550 -0.212) 0.625 0.983 ( -0.585 -3.761 4.407) 5.823 0.995 ( -0.020 0.915 -2.428) 2.595 1.007 ( -0.736 -2.077 -1.139) 2.481 1.040 ( 0.728 -4.201 -0.045) 4.264 1.090 ( 0.537 0.136 -0.708) 0.899 1.097 ( -0.630 -1.073 0.659) 1.408 1.242 ( 1.116 -0.068 3.540) 3.712 1.254 ( 1.346 -0.956 2.589) 3.071 1.314 ( 0.052 0.095 0.472) 0.484 1.321 ( 0.052 -0.607 0.306) 0.681 1.347 ( -1.036 1.195 0.230) 1.598 1.358 ( -1.238 -0.048 0.015) 1.239 1.383 ( -0.471 1.266 1.385) 1.934 1.393 ( -0.019 0.251 0.446) 0.512 1.399 ( -0.815 0.845 0.386) 1.235 1.408 ( -0.912 0.936 -0.067) 1.309 1.434 ( -0.503 0.771 1.290) 1.585 1.440 ( -0.650 0.352 0.443) 0.862 1.449 ( 0.484 0.752 0.964) 1.315 1.479 ( -0.006 -1.696 1.077) 2.009 1.496 ( 0.364 -0.659 -0.532) 0.922 1.504 ( -0.145 -2.544 1.299) 2.860 1.545 ( 1.016 -2.146 0.632) 2.457 1.546 ( 0.877 0.051 0.435) 0.980 1.569 ( -0.486 0.600 1.013) 1.273 1.585 ( -0.313 0.639 1.571) 1.725 1.596 ( -0.024 1.103 1.468) 1.836 1.600 ( 1.150 -1.481 0.423) 1.922 1.624 ( 0.019 -0.527 0.303) 0.608 1.627 ( -0.716 -0.906 -0.649) 1.325 1.635 ( -0.359 -0.176 -0.119) 0.417 1.649 ( -0.594 0.140 -0.798) 1.004 1.663 ( 0.479 -0.122 -1.502) 1.581 1.685 ( 0.105 -1.421 -0.856) 1.662 1.694 ( -0.689 1.316 1.197) 1.908 1.716 ( 0.124 -0.552 -0.771) 0.957 1.739 ( -0.439 -0.261 -1.597) 1.676 1.757 ( -1.092 -0.942 -0.162) 1.451 1.820 ( 0.546 0.987 -0.518) 1.241 1.838 ( -0.015 -0.598 -1.091) 1.244 1.855 ( -1.266 0.175 -2.287) 2.620 1.863 ( -1.068 -0.395 -1.631) 1.989 1.902 ( -0.049 -0.070 -2.348) 2.350 1.906 ( -0.810 0.087 -2.278) 2.420 1.929 ( -0.157 0.486 -0.816) 0.963 1.936 ( -0.255 0.319 -1.003) 1.083 1.953 ( 0.284 1.352 -0.344) 1.423 1.974 ( 0.123 -0.844 -0.379) 0.933 2.017 ( -0.661 0.669 0.276) 0.981 2.027 ( -0.498 -0.359 -0.191) 0.643 2.113 ( -0.201 1.265 -0.896) 1.563 2.128 ( -0.034 0.023 -0.091) 0.100 2.181 ( -0.210 0.180 -0.850) 0.894 2.189 ( -0.803 -0.585 -1.165) 1.531 2.206 ( -0.182 0.665 0.032) 0.690 2.216 ( 0.026 -0.277 -0.082) 0.290 2.305 ( 0.148 0.621 0.236) 0.681 2.313 ( 0.481 0.052 -0.318) 0.579 2.359 ( 0.070 0.408 -0.533) 0.675 2.366 ( -0.323 -0.133 -1.195) 1.245 2.402 ( 0.638 0.950 0.396) 1.211 2.418 ( 0.692 -0.447 0.829) 1.169 2.467 ( 0.185 0.074 0.480) 0.520 2.470 ( 0.233 -0.088 0.650) 0.696 2.501 ( -0.336 1.744 -0.036) 1.776 2.505 ( 0.157 1.197 -1.476) 1.907 2.524 ( -0.432 -0.827 -0.636) 1.129 2.541 ( 0.158 -1.631 0.253) 1.658 2.580 ( 0.233 0.203 0.074) 0.317 2.589 ( 0.364 -0.341 0.580) 0.765 2.631 ( -0.143 -0.049 -0.174) 0.230 2.633 ( -0.278 -0.184 -0.124) 0.356 2.728 ( 0.703 0.353 0.917) 1.208 2.740 ( 0.732 -1.056 1.405) 1.904 2.810 ( -0.694 0.085 -1.992) 2.111 2.819 ( -0.576 -0.467 -1.352) 1.542 2.838 ( -0.198 0.795 0.297) 0.871 2.850 ( -0.111 0.051 0.764) 0.774 2.881 ( -0.115 1.607 0.160) 1.619 2.909 ( -1.203 0.895 0.297) 1.529 2.929 ( 0.588 -0.278 -0.768) 1.007 2.951 ( 0.535 -0.989 -0.121) 1.130 3.027 ( -0.720 0.271 -0.961) 1.231 3.041 ( -0.472 -0.726 -0.357) 0.936 3.068 ( -0.151 -0.545 -0.103) 0.575 3.074 ( -0.218 -1.141 -0.172) 1.175 3.123 ( 0.313 1.503 1.264) 1.989 3.140 ( 0.426 0.381 0.385) 0.689 3.165 ( -0.130 1.204 -0.414) 1.280 3.200 ( 0.940 -1.285 1.939) 2.509 3.219 ( 0.458 0.685 0.805) 1.152 3.244 ( -0.265 -1.078 -0.190) 1.126 3.263 ( 0.285 0.377 0.624) 0.783 3.316 ( -0.308 -4.166 0.573) 4.216 3.398 ( -0.572 0.920 0.854) 1.380 3.412 ( -0.064 -0.360 -0.605) 0.707 3.674 ( -0.871 1.323 0.005) 1.584 3.705 ( -0.024 -1.328 -0.165) 1.339 3.745 ( 0.135 0.849 0.465) 0.977 3.752 ( 0.139 0.117 0.589) 0.616 3.803 ( -0.260 0.789 -0.660) 1.062 3.811 ( -0.141 0.456 -0.598) 0.765 3.860 ( 0.128 0.855 -0.996) 1.319 3.880 ( -0.073 -0.973 0.242) 1.006 3.922 ( -0.411 1.878 -0.169) 1.930 3.962 ( 0.095 -1.315 -0.135) 1.325 4.070 ( -0.008 1.225 -0.655) 1.389 4.090 ( -0.127 -0.531 -0.453) 0.709 4.191 ( -0.082 0.643 -0.739) 0.983 4.214 ( 0.164 -1.512 -1.256) 1.973 4.278 ( 0.219 0.659 0.283) 0.750 4.288 ( 0.124 -0.075 -0.427) 0.451 4.307 ( 0.183 0.404 0.904) 1.007 4.317 ( 0.416 -0.822 0.676) 1.143 4.342 ( -0.241 -0.017 0.273) 0.364 4.349 ( -0.290 -0.363 0.127) 0.482 4.427 ( -0.023 0.940 1.531) 1.797 4.443 ( -0.406 0.250 -0.092) 0.486 4.484 ( -0.135 0.745 2.390) 2.507 4.522 ( 0.098 -1.976 0.914) 2.180 4.545 ( 0.013 0.389 0.813) 0.901 4.556 ( 0.264 -0.528 1.343) 1.467 4.650 ( -0.378 1.968 -0.904) 2.198 4.692 ( -0.753 -1.832 -0.131) 1.985 4.830 ( 0.340 1.187 -0.969) 1.570 4.848 ( -0.087 0.436 -0.436) 0.622 4.880 ( 0.542 0.301 -0.088) 0.626 4.903 ( -0.120 -0.871 -0.412) 0.971 4.998 ( -0.614 0.219 0.210) 0.685 5.022 ( 0.178 -1.915 0.194) 1.933 5.219 ( -0.961 1.616 -1.048) 2.152 5.261 ( -1.254 -2.443 -0.923) 2.897 5.341 ( 0.609 1.185 0.871) 1.592 5.359 ( 0.121 -0.165 0.068) 0.216 5.382 ( -0.181 0.427 -0.960) 1.066 5.395 ( -0.439 -0.708 -0.917) 1.239 5.448 ( -0.758 2.015 0.600) 2.235 5.459 ( -0.503 0.114 0.027) 0.516 5.488 ( -0.057 0.268 -0.458) 0.534 5.519 ( 0.009 -1.863 -0.027) 1.863 5.615 ( -0.216 0.476 -0.161) 0.547 5.620 ( 0.011 -0.128 -0.244) 0.276 5.684 ( -0.008 1.196 -0.131) 1.204 5.712 ( 0.689 -0.065 1.085) 1.286 5.719 ( -0.968 -0.942 -0.502) 1.441 5.733 ( 0.609 -1.227 -0.564) 1.481 5.798 ( 0.358 1.597 0.198) 1.648 5.819 ( 0.759 -0.165 0.079) 0.781 6.097 ( -0.405 0.608 -0.008) 0.731 6.127 ( -0.120 -2.458 -0.082) 2.462 6.182 ( -0.377 2.779 0.602) 2.868 6.233 ( 0.003 -1.407 -0.030) 1.408 6.338 ( 0.187 0.638 -1.374) 1.527 6.355 ( 0.808 -0.537 -0.943) 1.353 6.783 ( 1.045 3.093 1.578) 3.626 6.848 ( 0.486 -3.000 1.003) 3.200 11.337 ( -0.334 0.426 -1.927) 2.002 11.350 ( 0.004 -0.901 -1.447) 1.705 11.727 ( 0.459 1.050 2.803) 3.028 11.750 ( -1.280 -1.075 3.324) 3.721 12.043 ( 0.124 5.524 2.210) 5.951 12.160 ( -0.655 -5.728 1.446) 5.944 12.391 ( -0.739 0.610 -0.517) 1.089 12.403 ( -1.281 -0.474 -0.591) 1.488 13.391 ( 0.310 0.142 0.069) 0.348 13.397 ( 0.128 -0.465 -0.072) 0.488 13.421 ( 0.390 0.531 0.268) 0.712 13.430 ( 0.453 -0.274 0.393) 0.659 13.704 ( 0.012 1.171 -0.121) 1.177 13.729 ( 0.122 -1.087 -0.007) 1.093 15.022 ( 0.091 0.669 -0.067) 0.679 15.036 ( 0.053 -0.654 -0.110) 0.665 17.182 ( 0.455 2.316 -0.047) 2.361 17.233 ( 0.180 -2.318 -0.012) 2.325 17.394 ( -0.206 3.635 -0.961) 3.765 17.453 ( -0.363 -2.076 -2.009) 2.912 36.221 ( 0.048 0.109 0.189) 0.223 36.224 ( 0.098 -0.093 0.232) 0.268 36.531 ( -0.102 0.266 -0.166) 0.330 36.537 ( -0.122 -0.274 -0.220) 0.372 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.573 ( 0.000 1.417 0.000) 1.417 0.637 ( 0.000 -1.987 0.000) 1.987 0.672 ( 0.000 0.748 0.000) 0.748 0.721 ( -0.000 -1.718 0.000) 1.718 0.757 ( -0.000 2.299 0.000) 2.299 0.784 ( 0.000 0.672 -0.000) 0.672 0.809 ( 0.000 10.763 -0.000) 10.763 0.881 ( 0.000 1.874 -0.000) 1.874 0.896 ( 0.000 0.186 -0.000) 0.186 0.910 ( 0.000 3.508 0.000) 3.508 0.952 ( 0.000 0.331 -0.000) 0.331 0.960 ( 0.000 -0.058 0.000) 0.058 0.999 ( 0.000 -3.362 -0.000) 3.362 1.005 ( -0.000 -1.047 0.000) 1.047 1.032 ( 0.000 -4.451 0.000) 4.451 1.040 ( 0.000 -3.157 -0.000) 3.157 1.092 ( 0.000 -0.009 -0.000) 0.009 1.094 ( -0.000 -0.344 0.000) 0.344 1.277 ( 0.000 -0.598 0.000) 0.598 1.288 ( 0.000 -1.610 0.000) 1.610 1.311 ( 0.000 0.792 0.000) 0.792 1.319 ( 0.000 -0.559 0.000) 0.559 1.334 ( 0.000 0.649 0.000) 0.649 1.347 ( 0.000 -0.834 0.000) 0.834 1.385 ( -0.000 1.785 0.000) 1.785 1.392 ( 0.000 0.708 0.000) 0.708 1.398 ( -0.000 0.477 0.000) 0.477 1.399 ( 0.000 1.913 -0.000) 1.913 1.432 ( 0.000 0.562 0.000) 0.562 1.440 ( 0.000 1.523 0.000) 1.523 1.469 ( 0.000 0.449 0.000) 0.449 1.482 ( 0.000 -0.955 0.000) 0.955 1.507 ( 0.000 -0.556 0.000) 0.556 1.510 ( 0.000 -4.483 0.000) 4.483 1.545 ( 0.000 0.758 0.000) 0.758 1.563 ( 0.000 -1.759 0.000) 1.759 1.564 ( 0.000 1.185 0.000) 1.185 1.600 ( 0.000 -0.313 -0.000) 0.313 1.606 ( -0.000 -0.707 0.000) 0.707 1.612 ( -0.000 -1.326 0.000) 1.326 1.621 ( 0.000 0.666 -0.000) 0.666 1.631 ( 0.000 -0.773 0.000) 0.773 1.632 ( 0.000 0.464 0.000) 0.464 1.646 ( -0.000 -1.028 -0.000) 1.028 1.656 ( -0.000 -0.061 -0.000) 0.061 1.664 ( 0.000 0.091 0.000) 0.091 1.691 ( 0.000 0.321 0.000) 0.321 1.702 ( 0.000 -0.018 0.000) 0.018 1.722 ( 0.000 -0.264 0.000) 0.264 1.755 ( 0.000 -1.794 0.000) 1.794 1.827 ( 0.000 0.220 0.000) 0.220 1.828 ( 0.000 -0.112 -0.000) 0.112 1.841 ( 0.000 0.650 -0.000) 0.650 1.861 ( 0.000 -1.113 -0.000) 1.113 1.868 ( 0.000 0.364 0.000) 0.364 1.869 ( 0.000 0.285 0.000) 0.285 1.926 ( 0.000 0.469 0.000) 0.469 1.932 ( 0.000 0.234 0.000) 0.234 1.956 ( 0.000 1.474 0.000) 1.474 1.971 ( 0.000 -0.613 0.000) 0.613 2.016 ( 0.000 0.561 0.000) 0.561 2.023 ( 0.000 -0.439 -0.000) 0.439 2.107 ( 0.000 1.506 0.000) 1.506 2.128 ( 0.000 -0.324 0.000) 0.324 2.172 ( 0.000 -0.135 0.000) 0.135 2.173 ( 0.000 -0.249 0.000) 0.249 2.208 ( 0.000 0.784 0.000) 0.784 2.218 ( 0.000 -0.235 0.000) 0.235 2.311 ( 0.000 0.709 0.000) 0.709 2.317 ( 0.000 0.071 -0.000) 0.071 2.354 ( 0.000 -0.024 0.000) 0.024 2.354 ( 0.000 -0.130 0.000) 0.130 2.412 ( 0.000 1.294 0.000) 1.294 2.430 ( 0.000 -0.374 0.000) 0.374 2.470 ( 0.000 0.249 0.000) 0.249 2.475 ( 0.000 -0.165 0.000) 0.165 2.495 ( 0.000 0.673 0.000) 0.673 2.503 ( 0.000 2.196 0.000) 2.196 2.516 ( 0.000 -1.362 0.000) 1.362 2.544 ( 0.000 -1.753 -0.000) 1.753 2.582 ( 0.000 0.625 0.000) 0.625 2.595 ( 0.000 -0.372 0.000) 0.372 2.629 ( 0.000 -0.051 0.000) 0.051 2.630 ( 0.000 -0.081 0.000) 0.081 2.742 ( 0.000 0.470 0.000) 0.470 2.759 ( 0.000 -1.360 0.000) 1.360 2.787 ( 0.000 0.476 0.000) 0.476 2.801 ( 0.000 -0.546 0.000) 0.546 2.841 ( 0.000 1.036 0.000) 1.036 2.857 ( 0.000 -0.446 0.000) 0.446 2.887 ( 0.000 1.886 -0.000) 1.886 2.893 ( 0.000 0.678 0.000) 0.678 2.930 ( 0.000 0.528 0.000) 0.528 2.957 ( 0.000 -1.598 0.000) 1.598 3.012 ( 0.000 0.262 0.000) 0.262 3.032 ( 0.000 -1.406 0.000) 1.406 3.068 ( 0.000 -0.512 0.000) 0.512 3.069 ( 0.000 -0.815 0.000) 0.815 3.132 ( 0.000 1.467 0.000) 1.467 3.145 ( 0.000 0.690 0.000) 0.690 3.158 ( 0.000 1.696 0.000) 1.696 3.213 ( 0.000 -2.684 0.000) 2.684 3.229 ( 0.000 0.866 0.000) 0.866 3.245 ( 0.000 -0.923 0.000) 0.923 3.274 ( 0.000 0.492 0.000) 0.492 3.316 ( 0.000 -3.851 0.000) 3.851 3.400 ( 0.000 0.493 0.000) 0.493 3.406 ( 0.000 -0.075 0.000) 0.075 3.667 ( 0.000 1.527 0.000) 1.527 3.705 ( 0.000 -1.782 0.000) 1.782 3.749 ( 0.000 1.015 0.000) 1.015 3.756 ( 0.000 0.055 0.000) 0.055 3.798 ( 0.000 0.654 0.000) 0.654 3.808 ( 0.000 -0.468 0.000) 0.468 3.856 ( 0.000 2.133 0.000) 2.133 3.881 ( 0.000 -0.964 0.000) 0.964 3.917 ( 0.000 1.653 0.000) 1.653 3.962 ( 0.000 -1.585 0.000) 1.585 4.065 ( 0.000 1.434 0.000) 1.434 4.087 ( 0.000 -0.606 0.000) 0.606 4.187 ( 0.000 0.553 0.000) 0.553 4.210 ( 0.000 -1.496 0.000) 1.496 4.282 ( 0.000 0.380 0.000) 0.380 4.287 ( 0.000 -0.017 0.000) 0.017 4.314 ( 0.000 0.449 0.000) 0.449 4.324 ( 0.000 -0.712 0.000) 0.712 4.341 ( 0.000 -0.133 0.000) 0.133 4.346 ( 0.000 -0.377 0.000) 0.377 4.435 ( 0.000 1.357 0.000) 1.357 4.437 ( 0.000 0.570 -0.000) 0.570 4.494 ( 0.000 0.328 0.000) 0.328 4.527 ( 0.000 -2.089 0.000) 2.089 4.554 ( 0.000 0.417 0.000) 0.417 4.568 ( 0.000 -0.788 0.000) 0.788 4.641 ( 0.000 1.838 0.000) 1.838 4.680 ( 0.000 -1.703 0.000) 1.703 4.832 ( 0.000 0.801 0.000) 0.801 4.843 ( 0.000 -0.141 0.000) 0.141 4.885 ( 0.000 1.167 0.000) 1.167 4.900 ( 0.000 -0.487 0.000) 0.487 4.994 ( 0.000 0.479 0.000) 0.479 5.025 ( 0.000 -2.293 0.000) 2.293 5.205 ( 0.000 1.491 0.000) 1.491 5.245 ( 0.000 -2.378 0.000) 2.378 5.350 ( 0.000 1.094 0.000) 1.094 5.359 ( 0.000 0.495 0.000) 0.495 5.378 ( 0.000 0.020 0.000) 0.020 5.386 ( 0.000 -0.666 0.000) 0.666 5.444 ( 0.000 2.019 0.000) 2.019 5.455 ( 0.000 -0.063 0.000) 0.063 5.485 ( 0.000 0.159 0.000) 0.159 5.519 ( 0.000 -2.083 0.000) 2.083 5.613 ( 0.000 0.918 0.000) 0.918 5.618 ( 0.000 -0.087 0.000) 0.087 5.683 ( 0.000 1.219 0.000) 1.219 5.706 ( 0.000 -0.078 0.000) 0.078 5.729 ( 0.000 -0.431 0.000) 0.431 5.731 ( 0.000 -2.242 -0.000) 2.242 5.800 ( 0.000 2.270 0.000) 2.270 5.827 ( 0.000 0.037 0.000) 0.037 6.095 ( 0.000 0.449 0.000) 0.449 6.125 ( 0.000 -2.605 0.000) 2.605 6.182 ( 0.000 2.565 0.000) 2.565 6.233 ( 0.000 -1.726 -0.000) 1.726 6.333 ( 0.000 1.452 0.000) 1.452 6.357 ( 0.000 -0.620 0.000) 0.620 6.800 ( 0.000 2.620 0.000) 2.620 6.858 ( 0.000 -2.730 0.000) 2.730 11.325 ( 0.000 0.655 0.000) 0.655 11.343 ( 0.000 -1.104 0.000) 1.104 11.747 ( 0.000 0.705 0.000) 0.705 11.755 ( -0.000 -0.130 0.000) 0.130 12.055 ( 0.000 4.706 0.000) 4.706 12.161 ( 0.000 -5.173 0.000) 5.173 12.381 ( 0.000 0.426 0.000) 0.426 12.388 ( 0.000 -0.204 0.000) 0.204 13.394 ( 0.000 -0.006 0.000) 0.006 13.398 ( 0.000 -0.388 0.000) 0.388 13.426 ( 0.000 0.619 0.000) 0.619 13.436 ( 0.000 -0.289 0.000) 0.289 13.704 ( 0.000 1.241 0.000) 1.241 13.730 ( 0.000 -1.163 0.000) 1.163 15.022 ( 0.000 0.636 0.000) 0.636 15.036 ( 0.000 -0.631 0.000) 0.631 17.186 ( 0.000 2.236 0.000) 2.236 17.234 ( 0.000 -2.213 0.000) 2.213 17.390 ( 0.000 2.668 0.000) 2.668 17.441 ( 0.000 -2.090 0.000) 2.090 36.223 ( 0.000 0.142 0.000) 0.142 36.226 ( 0.000 -0.125 0.000) 0.125 36.530 ( 0.000 0.248 0.000) 0.248 36.535 ( 0.000 -0.253 0.000) 0.253 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.319 ( 0.071 0.000 13.574) 13.574 0.388 ( -4.569 0.000 16.822) 17.432 0.599 ( -0.661 0.000 23.909) 23.918 0.683 ( -1.096 0.000 2.977) 3.172 0.689 ( -2.390 0.000 -5.094) 5.627 0.780 ( 2.728 0.000 2.988) 4.046 0.785 ( -1.664 0.000 -4.572) 4.866 0.834 ( 2.318 0.000 -4.796) 5.327 0.909 ( -2.308 0.000 -3.884) 4.518 0.942 ( -0.134 0.000 1.098) 1.106 0.948 ( 0.536 0.000 2.723) 2.775 0.984 ( -0.170 0.000 -1.552) 1.561 0.995 ( 1.033 0.000 0.599) 1.194 1.011 ( -0.767 0.000 -3.967) 4.041 1.026 ( -0.602 0.000 -0.193) 0.632 1.049 ( 2.460 0.000 -1.915) 3.117 1.074 ( 0.504 0.000 -1.499) 1.582 1.117 ( 1.785 0.000 0.176) 1.793 1.229 ( 0.639 0.000 3.510) 3.567 1.232 ( 0.302 0.000 3.254) 3.268 1.299 ( 0.125 0.000 1.226) 1.232 1.321 ( 0.351 0.000 -0.235) 0.422 1.344 ( 1.232 0.000 0.026) 1.232 1.371 ( 0.850 0.000 -1.752) 1.947 1.377 ( -0.099 0.000 2.196) 2.199 1.384 ( -0.382 0.000 -0.981) 1.052 1.392 ( 0.592 0.000 2.054) 2.138 1.434 ( 0.269 0.000 2.087) 2.105 1.444 ( 0.274 0.000 2.167) 2.184 1.448 ( 0.086 0.000 0.920) 0.924 1.489 ( -1.490 0.000 -0.853) 1.717 1.502 ( 1.913 0.000 -0.980) 2.150 1.526 ( -0.006 0.000 1.558) 1.558 1.533 ( 0.061 0.000 -0.097) 0.115 1.535 ( -0.287 0.000 0.419) 0.508 1.554 ( 0.803 0.000 0.227) 0.834 1.568 ( -1.315 0.000 1.315) 1.860 1.572 ( 0.347 0.000 2.004) 2.034 1.587 ( 0.813 0.000 -0.465) 0.936 1.601 ( -0.076 0.000 0.942) 0.945 1.610 ( 1.175 0.000 -1.619) 2.001 1.613 ( -0.796 0.000 -0.004) 0.796 1.641 ( 0.124 0.000 0.512) 0.527 1.653 ( -1.491 0.000 1.165) 1.892 1.663 ( -1.053 0.000 -1.798) 2.083 1.692 ( 0.426 0.000 -1.917) 1.964 1.711 ( 0.700 0.000 -0.542) 0.886 1.728 ( -1.617 0.000 0.672) 1.751 1.750 ( -0.379 0.000 -0.779) 0.866 1.795 ( 0.273 0.000 -1.906) 1.925 1.828 ( -1.179 0.000 0.622) 1.333 1.838 ( 0.247 0.000 -2.646) 2.657 1.873 ( 0.499 0.000 -0.337) 0.602 1.876 ( 0.839 0.000 -0.812) 1.167 1.897 ( -0.374 0.000 -1.219) 1.275 1.929 ( -0.023 0.000 -0.814) 0.814 1.933 ( -0.541 0.000 0.494) 0.733 1.943 ( -1.328 0.000 -1.092) 1.720 1.956 ( -0.518 0.000 -1.949) 2.017 1.991 ( -0.102 0.000 -1.557) 1.561 2.024 ( -0.146 0.000 -0.659) 0.675 2.030 ( -0.381 0.000 -0.122) 0.400 2.110 ( -0.448 0.000 -0.638) 0.779 2.126 ( -0.244 0.000 -0.236) 0.339 2.187 ( -0.684 0.000 0.986) 1.200 2.209 ( 0.301 0.000 -0.612) 0.682 2.215 ( -0.193 0.000 -1.337) 1.350 2.225 ( -0.614 0.000 -1.364) 1.496 2.294 ( -0.614 0.000 -1.157) 1.309 2.307 ( -0.384 0.000 0.189) 0.428 2.344 ( -0.342 0.000 0.213) 0.403 2.370 ( -0.405 0.000 -1.158) 1.227 2.399 ( -0.338 0.000 1.178) 1.225 2.404 ( 0.335 0.000 0.438) 0.551 2.462 ( -0.055 0.000 -0.337) 0.341 2.468 ( -0.144 0.000 1.218) 1.226 2.476 ( -0.053 0.000 -0.250) 0.255 2.515 ( 0.729 0.000 -0.690) 1.004 2.518 ( -1.146 0.000 -1.081) 1.575 2.554 ( 0.229 0.000 -0.510) 0.559 2.564 ( 1.179 0.000 0.918) 1.494 2.586 ( -0.249 0.000 -0.664) 0.709 2.638 ( -0.093 0.000 -0.375) 0.387 2.643 ( -0.056 0.000 -0.411) 0.415 2.705 ( 0.209 0.000 0.499) 0.541 2.748 ( 0.567 0.000 1.709) 1.800 2.814 ( 0.264 0.000 -3.816) 3.826 2.830 ( -0.399 0.000 1.720) 1.765 2.847 ( 0.597 0.000 0.966) 1.136 2.849 ( -0.324 0.000 -1.891) 1.919 2.886 ( -0.374 0.000 -0.207) 0.427 2.905 ( 1.326 0.000 -1.295) 1.853 2.934 ( -1.210 0.000 1.163) 1.679 2.937 ( -0.462 0.000 0.327) 0.566 3.022 ( 0.738 0.000 -0.660) 0.990 3.032 ( -0.236 0.000 -0.415) 0.477 3.080 ( 0.910 0.000 0.639) 1.112 3.096 ( -0.346 0.000 -0.507) 0.614 3.098 ( 1.483 0.000 -0.346) 1.523 3.099 ( 0.270 0.000 0.306) 0.408 3.152 ( -0.311 0.000 1.716) 1.744 3.164 ( 0.998 0.000 1.970) 2.208 3.240 ( -0.082 0.000 1.500) 1.502 3.262 ( -1.630 0.000 1.780) 2.413 3.302 ( -0.115 0.000 -0.122) 0.167 3.360 ( 2.081 0.000 -1.873) 2.800 3.385 ( 0.159 0.000 0.148) 0.217 3.400 ( -0.221 0.000 -0.769) 0.800 3.690 ( -0.188 0.000 -1.425) 1.438 3.692 ( 0.920 0.000 -0.842) 1.247 3.738 ( -0.109 0.000 1.032) 1.038 3.744 ( 0.134 0.000 1.067) 1.075 3.793 ( -0.588 0.000 0.524) 0.787 3.852 ( -2.081 0.000 -2.229) 3.049 3.876 ( -0.944 0.000 -1.330) 1.631 3.905 ( -0.017 0.000 -0.099) 0.100 3.912 ( -0.039 0.000 -1.428) 1.429 3.960 ( 1.067 0.000 -1.590) 1.915 4.056 ( 0.856 0.000 -0.611) 1.051 4.083 ( 0.305 0.000 0.027) 0.306 4.202 ( -1.102 0.000 0.771) 1.345 4.248 ( -1.735 0.000 -0.180) 1.745 4.272 ( -0.870 0.000 -0.029) 0.871 4.283 ( 0.167 0.000 -0.239) 0.292 4.302 ( 0.096 0.000 0.788) 0.793 4.309 ( 0.050 0.000 0.509) 0.512 4.344 ( 0.154 0.000 0.216) 0.266 4.356 ( 0.017 0.000 -0.428) 0.429 4.413 ( 0.675 0.000 2.709) 2.792 4.450 ( -0.717 0.000 0.713) 1.011 4.477 ( 2.441 0.000 2.672) 3.619 4.507 ( 1.285 0.000 -0.699) 1.463 4.535 ( 0.087 0.000 -0.279) 0.292 4.541 ( 0.091 0.000 -1.006) 1.010 4.704 ( -2.030 0.000 1.298) 2.410 4.730 ( 0.012 0.000 3.258) 3.258 4.846 ( -1.120 0.000 2.120) 2.398 4.855 ( -1.702 0.000 -1.219) 2.093 4.890 ( -0.503 0.000 -1.258) 1.355 4.903 ( 0.617 0.000 -1.495) 1.618 5.023 ( 0.925 0.000 -0.298) 0.971 5.046 ( -0.328 0.000 -2.006) 2.033 5.247 ( 1.153 0.000 1.029) 1.545 5.290 ( 1.231 0.000 0.854) 1.498 5.303 ( 0.817 0.000 -0.068) 0.820 5.331 ( 0.044 0.000 -1.522) 1.523 5.398 ( -0.943 0.000 -0.923) 1.320 5.408 ( -0.668 0.000 -0.570) 0.878 5.458 ( 0.267 0.000 -0.026) 0.268 5.472 ( 0.247 0.000 0.859) 0.893 5.481 ( -0.606 0.000 -0.910) 1.093 5.520 ( 0.663 0.000 -0.770) 1.016 5.622 ( -0.604 0.000 -0.618) 0.864 5.623 ( 0.317 0.000 0.338) 0.463 5.676 ( -0.385 0.000 0.094) 0.396 5.688 ( 0.345 0.000 -0.207) 0.402 5.690 ( 1.150 0.000 1.712) 2.063 5.725 ( 2.629 0.000 1.876) 3.230 5.751 ( 0.998 0.000 -2.087) 2.314 5.828 ( -2.087 0.000 -1.185) 2.400 6.105 ( 0.066 0.000 -0.022) 0.069 6.130 ( 1.182 0.000 -1.138) 1.641 6.187 ( -1.281 0.000 1.592) 2.043 6.239 ( -1.889 0.000 2.749) 3.336 6.332 ( 1.324 0.000 -3.512) 3.753 6.375 ( -0.966 0.000 -1.680) 1.938 6.737 ( -0.734 0.000 4.492) 4.552 6.851 ( 1.285 0.000 -0.659) 1.444 11.354 ( -1.115 0.000 -2.636) 2.862 11.354 ( 0.042 0.000 -1.894) 1.894 11.722 ( 0.210 0.000 5.828) 5.832 11.947 ( 0.008 0.000 4.962) 4.962 11.981 ( -5.719 0.000 -5.479) 7.920 12.092 ( 15.247 0.000 -0.991) 15.279 12.424 ( -0.987 0.000 1.340) 1.664 12.448 ( -0.441 0.000 -0.258) 0.512 13.379 ( 0.040 0.000 0.241) 0.244 13.400 ( -0.014 0.000 -0.363) 0.363 13.408 ( -0.005 0.000 0.317) 0.317 13.415 ( 0.289 0.000 0.273) 0.398 13.701 ( -0.527 0.000 0.477) 0.711 13.729 ( 0.402 0.000 -0.529) 0.664 15.015 ( -0.243 0.000 0.361) 0.435 15.038 ( 0.157 0.000 -0.526) 0.549 17.148 ( -0.343 0.000 0.451) 0.567 17.206 ( 1.316 0.000 -2.581) 2.897 17.376 ( -1.500 0.000 3.848) 4.130 17.538 ( -7.284 0.000 -3.389) 8.034 36.220 ( -0.019 0.000 0.258) 0.259 36.221 ( 0.135 0.000 0.241) 0.276 36.536 ( -0.168 0.000 -0.128) 0.211 36.543 ( -0.024 0.000 -0.364) 0.365 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 ( 5.334 0.000 10.690) 11.947 0.517 ( 1.066 0.000 12.981) 13.024 0.637 ( 1.155 0.000 -2.548) 2.798 0.668 ( -0.581 0.000 -0.888) 1.061 0.741 ( -2.497 0.000 5.455) 5.999 0.769 ( 0.490 0.000 0.776) 0.918 0.790 ( 0.479 0.000 -4.192) 4.219 0.865 ( -2.312 0.000 5.788) 6.233 0.875 ( 3.485 0.000 0.428) 3.511 0.912 ( 0.697 0.000 -3.234) 3.308 0.961 ( -0.102 0.000 -3.640) 3.642 0.962 ( -3.222 0.000 0.365) 3.243 0.982 ( 0.314 0.000 1.627) 1.657 1.017 ( 0.840 0.000 0.409) 0.934 1.034 ( 1.183 0.000 1.407) 1.838 1.051 ( 0.778 0.000 -2.636) 2.749 1.075 ( 1.522 0.000 -1.539) 2.165 1.129 ( -0.043 0.000 -1.607) 1.608 1.280 ( 0.711 0.000 3.234) 3.312 1.282 ( 1.484 0.000 3.219) 3.545 1.307 ( 0.175 0.000 -0.482) 0.512 1.321 ( 0.142 0.000 -0.509) 0.528 1.355 ( 0.680 0.000 -0.874) 1.107 1.359 ( -0.389 0.000 -0.502) 0.635 1.378 ( -0.678 0.000 -0.847) 1.084 1.380 ( -0.474 0.000 1.020) 1.125 1.425 ( -2.338 0.000 -1.440) 2.746 1.426 ( -0.146 0.000 3.241) 3.244 1.443 ( -1.111 0.000 0.105) 1.116 1.449 ( -1.714 0.000 -0.131) 1.719 1.473 ( -0.466 0.000 3.955) 3.983 1.509 ( -0.074 0.000 -0.492) 0.497 1.528 ( -0.723 0.000 1.584) 1.741 1.544 ( 0.159 0.000 0.319) 0.357 1.546 ( 1.053 0.000 -0.359) 1.113 1.570 ( 0.123 0.000 0.518) 0.532 1.572 ( 0.136 0.000 0.157) 0.208 1.590 ( 0.734 0.000 -1.809) 1.952 1.601 ( 0.933 0.000 0.140) 0.943 1.602 ( 1.089 0.000 0.575) 1.231 1.619 ( 0.650 0.000 1.331) 1.482 1.627 ( 0.847 0.000 0.811) 1.173 1.631 ( -1.096 0.000 -0.319) 1.142 1.643 ( -1.746 0.000 1.024) 2.024 1.644 ( 0.352 0.000 -0.984) 1.045 1.671 ( 0.063 0.000 -2.016) 2.017 1.706 ( -1.556 0.000 -3.706) 4.020 1.713 ( 1.423 0.000 -1.950) 2.415 1.717 ( -1.324 0.000 2.121) 2.500 1.802 ( 0.714 0.000 0.788) 1.064 1.808 ( -1.703 0.000 -0.813) 1.888 1.821 ( 0.949 0.000 -1.468) 1.748 1.859 ( -0.719 0.000 -0.652) 0.971 1.867 ( 0.207 0.000 -0.569) 0.605 1.888 ( 0.459 0.000 -1.581) 1.647 1.904 ( -1.272 0.000 -3.389) 3.619 1.909 ( -0.799 0.000 0.145) 0.812 1.923 ( -0.291 0.000 -0.590) 0.658 1.950 ( -0.794 0.000 2.326) 2.458 1.987 ( -0.037 0.000 -0.248) 0.251 2.018 ( -0.757 0.000 -0.352) 0.835 2.024 ( 0.380 0.000 0.089) 0.390 2.099 ( -0.584 0.000 0.367) 0.690 2.122 ( 0.101 0.000 -0.214) 0.236 2.185 ( -0.506 0.000 0.334) 0.606 2.194 ( -0.815 0.000 -0.837) 1.168 2.204 ( -0.138 0.000 -0.043) 0.144 2.217 ( 0.255 0.000 -0.047) 0.259 2.287 ( 0.234 0.000 0.380) 0.446 2.307 ( 0.254 0.000 -0.004) 0.254 2.350 ( 0.604 0.000 0.301) 0.675 2.357 ( 0.021 0.000 -0.738) 0.739 2.401 ( -0.740 0.000 1.185) 1.397 2.415 ( 0.531 0.000 0.434) 0.686 2.464 ( 0.170 0.000 0.256) 0.308 2.468 ( 0.096 0.000 -0.612) 0.619 2.486 ( -0.091 0.000 0.109) 0.141 2.490 ( -0.634 0.000 0.410) 0.755 2.525 ( 0.740 0.000 -0.247) 0.780 2.546 ( 0.531 0.000 -2.056) 2.123 2.578 ( -0.181 0.000 0.018) 0.182 2.587 ( 0.750 0.000 0.579) 0.947 2.634 ( -0.155 0.000 -0.025) 0.157 2.637 ( -0.233 0.000 -0.242) 0.336 2.721 ( 0.710 0.000 1.117) 1.324 2.776 ( 0.596 0.000 1.380) 1.504 2.779 ( 0.067 0.000 -2.777) 2.777 2.814 ( -0.594 0.000 -2.337) 2.411 2.845 ( -0.158 0.000 1.312) 1.321 2.848 ( -0.783 0.000 0.671) 1.031 2.876 ( -0.549 0.000 -0.084) 0.556 2.903 ( 0.057 0.000 -1.892) 1.893 2.926 ( -0.810 0.000 1.448) 1.659 2.953 ( 1.075 0.000 0.508) 1.189 3.022 ( -0.181 0.000 -0.809) 0.829 3.036 ( 1.009 0.000 -0.160) 1.021 3.081 ( -0.521 0.000 -1.055) 1.177 3.093 ( 0.161 0.000 -0.095) 0.187 3.108 ( 0.710 0.000 -0.422) 0.826 3.109 ( -0.323 0.000 0.055) 0.328 3.164 ( 0.335 0.000 1.183) 1.230 3.196 ( 1.208 0.000 0.750) 1.422 3.244 ( -1.760 0.000 0.692) 1.891 3.259 ( 0.085 0.000 2.297) 2.299 3.292 ( -0.854 0.000 -0.141) 0.866 3.358 ( 1.271 0.000 -3.587) 3.805 3.386 ( -0.195 0.000 -0.017) 0.195 3.405 ( 0.483 0.000 0.785) 0.922 3.673 ( -0.623 0.000 -0.767) 0.988 3.699 ( 0.905 0.000 -0.901) 1.277 3.744 ( -0.289 0.000 0.624) 0.688 3.756 ( 0.114 0.000 0.676) 0.686 3.797 ( -0.169 0.000 1.721) 1.730 3.808 ( -1.334 0.000 -0.860) 1.587 3.851 ( -1.125 0.000 -0.186) 1.140 3.899 ( -0.131 0.000 -0.873) 0.883 3.908 ( 0.358 0.000 0.070) 0.365 3.952 ( 0.812 0.000 -2.142) 2.291 4.055 ( -0.281 0.000 0.451) 0.531 4.086 ( 0.263 0.000 -0.426) 0.501 4.199 ( -0.822 0.000 1.571) 1.773 4.229 ( -0.627 0.000 0.587) 0.859 4.273 ( 0.249 0.000 0.281) 0.375 4.282 ( 0.196 0.000 -0.507) 0.543 4.308 ( 0.025 0.000 0.353) 0.354 4.318 ( 0.558 0.000 -0.261) 0.616 4.349 ( 0.001 0.000 0.287) 0.287 4.355 ( -0.149 0.000 0.075) 0.167 4.436 ( -1.047 0.000 -0.086) 1.051 4.438 ( -0.136 0.000 1.295) 1.302 4.501 ( -0.229 0.000 -0.676) 0.714 4.527 ( 1.434 0.000 -0.439) 1.500 4.539 ( 0.392 0.000 -0.107) 0.406 4.544 ( 0.947 0.000 -0.642) 1.144 4.696 ( -2.322 0.000 4.343) 4.925 4.735 ( -1.720 0.000 -0.308) 1.748 4.833 ( -0.619 0.000 1.910) 2.008 4.851 ( -0.628 0.000 1.618) 1.736 4.875 ( -0.320 0.000 -0.720) 0.788 4.898 ( 0.418 0.000 -0.987) 1.072 5.008 ( -1.025 0.000 -1.624) 1.921 5.034 ( 1.012 0.000 -0.308) 1.058 5.230 ( -2.634 0.000 1.295) 2.935 5.296 ( -1.111 0.000 -2.347) 2.596 5.328 ( 1.648 0.000 -1.188) 2.032 5.329 ( 1.476 0.000 0.987) 1.776 5.377 ( -0.725 0.000 -0.142) 0.738 5.398 ( -0.357 0.000 0.145) 0.385 5.451 ( -1.678 0.000 -0.381) 1.721 5.461 ( -0.013 0.000 0.175) 0.175 5.484 ( 0.414 0.000 0.335) 0.532 5.525 ( 0.913 0.000 -0.829) 1.233 5.607 ( -0.903 0.000 -0.169) 0.919 5.624 ( -0.058 0.000 -0.190) 0.198 5.673 ( -0.027 0.000 -0.196) 0.197 5.701 ( 0.830 0.000 0.421) 0.930 5.729 ( 1.925 0.000 0.422) 1.971 5.735 ( -0.433 0.000 -1.833) 1.884 5.782 ( -0.651 0.000 -2.786) 2.861 5.790 ( 2.187 0.000 2.149) 3.066 6.101 ( -0.501 0.000 0.250) 0.560 6.131 ( 0.826 0.000 -1.800) 1.980 6.185 ( -1.087 0.000 1.923) 2.209 6.245 ( -0.792 0.000 2.551) 2.671 6.333 ( 1.745 0.000 -1.131) 2.080 6.341 ( -0.944 0.000 -1.788) 2.022 6.768 ( -0.268 0.000 3.190) 3.201 6.863 ( 1.283 0.000 -1.256) 1.795 11.323 ( -0.465 0.000 -0.975) 1.081 11.344 ( 0.536 0.000 -1.059) 1.187 11.770 ( -1.126 0.000 5.361) 5.478 11.860 ( -4.862 0.000 -1.998) 5.257 11.991 ( 0.161 0.000 2.359) 2.364 12.179 ( 3.657 0.000 -5.988) 7.017 12.411 ( -1.927 0.000 1.582) 2.493 12.428 ( -1.636 0.000 -0.151) 1.643 13.387 ( 0.385 0.000 0.410) 0.563 13.397 ( 0.215 0.000 -0.506) 0.549 13.412 ( 0.203 0.000 0.277) 0.344 13.424 ( 0.630 0.000 -0.071) 0.634 13.698 ( -0.455 0.000 0.524) 0.694 13.732 ( 0.541 0.000 -0.470) 0.716 15.016 ( -0.112 0.000 0.407) 0.422 15.037 ( 0.265 0.000 -0.464) 0.534 17.152 ( 0.215 0.000 0.470) 0.517 17.207 ( 1.808 0.000 -2.370) 2.981 17.400 ( -1.097 0.000 4.936) 5.057 17.460 ( -1.227 0.000 -0.850) 1.493 36.222 ( -0.039 0.000 0.113) 0.120 36.225 ( 0.127 0.000 0.149) 0.196 36.532 ( -0.246 0.000 0.076) 0.257 36.539 ( -0.052 0.000 -0.255) 0.261 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.615 ( 1.839 0.000 1.066) 2.126 0.621 ( -1.877 0.000 2.378) 3.030 0.683 ( 0.524 0.000 4.304) 4.336 0.689 ( 4.647 0.000 2.831) 5.441 0.726 ( -0.721 0.000 2.382) 2.489 0.764 ( 1.996 0.000 -1.215) 2.337 0.780 ( -0.605 0.000 0.495) 0.782 0.859 ( -0.754 0.000 -2.182) 2.309 0.866 ( -4.339 0.000 1.852) 4.718 0.914 ( -1.592 0.000 -0.095) 1.595 0.944 ( 0.311 0.000 -0.087) 0.323 0.967 ( 1.506 0.000 1.895) 2.421 0.993 ( 0.462 0.000 0.090) 0.470 1.014 ( -0.547 0.000 -1.238) 1.353 1.047 ( 2.198 0.000 -3.101) 3.801 1.059 ( 1.511 0.000 -2.603) 3.010 1.075 ( -1.320 0.000 -4.765) 4.944 1.084 ( 1.110 0.000 -1.119) 1.577 1.280 ( -0.347 0.000 -1.885) 1.917 1.299 ( -0.613 0.000 -3.921) 3.969 1.314 ( -0.509 0.000 0.207) 0.550 1.316 ( 0.260 0.000 0.359) 0.444 1.338 ( -1.711 0.000 -1.082) 2.025 1.351 ( -0.375 0.000 -0.506) 0.630 1.362 ( 0.465 0.000 -0.392) 0.608 1.370 ( -0.470 0.000 -0.416) 0.628 1.386 ( -1.179 0.000 -0.394) 1.243 1.423 ( -1.157 0.000 -0.451) 1.242 1.428 ( -0.502 0.000 -0.270) 0.570 1.437 ( -1.295 0.000 1.450) 1.945 1.472 ( -1.725 0.000 0.378) 1.766 1.499 ( -0.433 0.000 -0.946) 1.040 1.522 ( -1.221 0.000 0.101) 1.225 1.533 ( 0.211 0.000 -3.238) 3.245 1.543 ( -0.440 0.000 0.328) 0.548 1.566 ( -0.220 0.000 -1.665) 1.679 1.573 ( -0.103 0.000 0.980) 0.985 1.605 ( 0.818 0.000 -1.003) 1.295 1.607 ( -0.178 0.000 -2.907) 2.913 1.611 ( -0.095 0.000 -0.865) 0.870 1.621 ( 0.088 0.000 -0.776) 0.781 1.624 ( 0.827 0.000 0.318) 0.886 1.645 ( 1.396 0.000 1.943) 2.393 1.648 ( 0.091 0.000 0.501) 0.510 1.653 ( 0.701 0.000 1.344) 1.516 1.672 ( -0.334 0.000 0.133) 0.359 1.681 ( 0.044 0.000 4.039) 4.039 1.724 ( 1.445 0.000 -0.999) 1.757 1.739 ( -0.221 0.000 4.590) 4.595 1.767 ( -1.191 0.000 -1.875) 2.222 1.818 ( 1.067 0.000 -1.205) 1.609 1.828 ( 0.218 0.000 1.288) 1.307 1.847 ( -0.806 0.000 -0.607) 1.009 1.857 ( -1.032 0.000 -1.055) 1.476 1.888 ( 1.255 0.000 2.038) 2.393 1.888 ( 0.023 0.000 3.486) 3.486 1.920 ( 0.806 0.000 0.701) 1.068 1.920 ( -0.125 0.000 0.597) 0.610 1.947 ( -1.157 0.000 0.510) 1.265 1.984 ( 0.150 0.000 -0.897) 0.910 2.005 ( -0.767 0.000 0.349) 0.843 2.028 ( 0.172 0.000 -0.026) 0.173 2.101 ( -0.353 0.000 1.469) 1.511 2.123 ( 0.150 0.000 -0.381) 0.409 2.185 ( 0.025 0.000 0.899) 0.899 2.187 ( -0.183 0.000 1.150) 1.165 2.203 ( -0.459 0.000 0.353) 0.579 2.218 ( 0.024 0.000 -0.391) 0.391 2.303 ( 0.453 0.000 1.159) 1.245 2.312 ( 0.275 0.000 -0.141) 0.309 2.359 ( 0.237 0.000 0.754) 0.790 2.359 ( -0.025 0.000 0.382) 0.383 2.406 ( 0.048 0.000 0.966) 0.967 2.424 ( 0.261 0.000 -0.601) 0.655 2.464 ( 0.170 0.000 -0.596) 0.620 2.471 ( 0.274 0.000 0.582) 0.643 2.472 ( -0.376 0.000 -0.084) 0.385 2.503 ( -0.194 0.000 1.391) 1.404 2.520 ( 0.360 0.000 -1.760) 1.797 2.550 ( 0.998 0.000 -0.052) 0.999 2.577 ( 0.120 0.000 -0.189) 0.224 2.598 ( 0.067 0.000 0.108) 0.128 2.632 ( -0.191 0.000 -0.078) 0.206 2.633 ( -0.082 0.000 0.214) 0.229 2.737 ( -0.047 0.000 0.061) 0.078 2.754 ( 0.411 0.000 -2.546) 2.579 2.796 ( 0.598 0.000 -0.261) 0.653 2.802 ( 0.245 0.000 1.951) 1.967 2.840 ( -1.015 0.000 0.314) 1.062 2.853 ( -0.049 0.000 0.668) 0.669 2.870 ( -1.046 0.000 -2.558) 2.764 2.871 ( -0.104 0.000 0.210) 0.235 2.941 ( 0.286 0.000 2.042) 2.062 2.969 ( 0.554 0.000 -0.015) 0.554 3.010 ( -0.075 0.000 -0.843) 0.846 3.046 ( 0.529 0.000 -0.056) 0.532 3.067 ( 0.165 0.000 -0.827) 0.844 3.088 ( 0.403 0.000 -1.313) 1.374 3.101 ( -0.423 0.000 0.302) 0.519 3.111 ( 0.154 0.000 -0.399) 0.427 3.176 ( -0.641 0.000 1.393) 1.533 3.209 ( 0.511 0.000 -1.146) 1.254 3.228 ( -0.381 0.000 -0.599) 0.710 3.273 ( -0.864 0.000 -0.032) 0.865 3.283 ( -0.436 0.000 1.610) 1.668 3.341 ( 1.285 0.000 -3.765) 3.978 3.378 ( -0.527 0.000 -0.145) 0.546 3.421 ( 0.606 0.000 0.597) 0.850 3.656 ( -0.673 0.000 -0.560) 0.875 3.701 ( 0.740 0.000 -1.458) 1.635 3.743 ( -0.453 0.000 0.388) 0.596 3.759 ( -0.060 0.000 -0.133) 0.146 3.791 ( -0.501 0.000 0.014) 0.501 3.822 ( 0.442 0.000 2.867) 2.901 3.836 ( -1.369 0.000 0.934) 1.657 3.891 ( -0.023 0.000 -0.472) 0.472 3.914 ( 0.169 0.000 0.206) 0.266 3.951 ( 1.256 0.000 -1.543) 1.989 4.060 ( -0.330 0.000 1.290) 1.331 4.086 ( 0.326 0.000 -0.438) 0.546 4.204 ( -0.898 0.000 2.043) 2.231 4.235 ( 0.218 0.000 1.328) 1.346 4.276 ( 0.197 0.000 -0.526) 0.561 4.280 ( 0.334 0.000 -0.657) 0.737 4.308 ( -0.268 0.000 -0.159) 0.312 4.322 ( 0.478 0.000 -0.538) 0.719 4.349 ( -0.398 0.000 -0.491) 0.632 4.350 ( 0.014 0.000 0.104) 0.105 4.424 ( -0.688 0.000 0.851) 1.095 4.435 ( -0.841 0.000 -0.251) 0.878 4.477 ( -0.353 0.000 -3.037) 3.057 4.534 ( 0.753 0.000 -2.028) 2.163 4.539 ( 0.160 0.000 -0.800) 0.816 4.545 ( 0.571 0.000 -1.071) 1.214 4.699 ( -2.735 0.000 3.795) 4.678 4.707 ( -0.777 0.000 0.271) 0.823 4.839 ( -1.176 0.000 0.942) 1.507 4.858 ( -0.574 0.000 1.581) 1.682 4.881 ( 0.473 0.000 1.918) 1.975 4.900 ( 0.599 0.000 -0.207) 0.634 4.987 ( -0.206 0.000 -0.936) 0.958 5.045 ( 0.556 0.000 -0.549) 0.782 5.212 ( -1.410 0.000 1.941) 2.399 5.261 ( 0.080 0.000 -2.172) 2.173 5.335 ( 0.770 0.000 -0.887) 1.175 5.350 ( 0.071 0.000 0.545) 0.550 5.374 ( -0.011 0.000 0.461) 0.461 5.397 ( -0.415 0.000 0.965) 1.050 5.428 ( -1.017 0.000 0.064) 1.019 5.460 ( -0.207 0.000 0.047) 0.213 5.491 ( 0.193 0.000 0.267) 0.330 5.531 ( 0.880 0.000 -0.945) 1.291 5.596 ( -0.338 0.000 0.303) 0.454 5.625 ( 0.058 0.000 0.468) 0.471 5.671 ( -0.161 0.000 0.119) 0.200 5.700 ( -0.344 0.000 -0.881) 0.946 5.724 ( 0.330 0.000 -0.419) 0.534 5.752 ( 1.053 0.000 -0.759) 1.299 5.762 ( 1.151 0.000 -2.069) 2.367 5.824 ( -0.262 0.000 1.650) 1.671 6.096 ( -0.398 0.000 0.021) 0.398 6.122 ( 0.651 0.000 -2.375) 2.462 6.192 ( -0.938 0.000 2.670) 2.829 6.256 ( -0.243 0.000 1.079) 1.106 6.320 ( 0.001 0.000 -0.512) 0.512 6.358 ( 1.067 0.000 1.084) 1.521 6.782 ( -0.689 0.000 1.045) 1.252 6.865 ( 1.123 0.000 -2.266) 2.529 11.322 ( 0.299 0.000 1.094) 1.134 11.352 ( 0.832 0.000 0.568) 1.008 11.778 ( -3.269 0.000 -2.265) 3.977 11.779 ( -3.222 0.000 2.720) 4.217 11.991 ( 0.082 0.000 -1.720) 1.722 12.156 ( 2.332 0.000 -6.582) 6.983 12.401 ( -1.373 0.000 1.702) 2.186 12.405 ( -1.258 0.000 0.643) 1.413 13.395 ( 0.191 0.000 0.254) 0.318 13.397 ( 0.381 0.000 -0.409) 0.559 13.417 ( 0.131 0.000 0.048) 0.139 13.431 ( 0.455 0.000 -0.508) 0.682 13.698 ( -0.330 0.000 0.711) 0.784 13.736 ( 0.471 0.000 -0.472) 0.667 15.019 ( -0.124 0.000 0.463) 0.480 15.038 ( 0.333 0.000 -0.326) 0.466 17.161 ( 0.269 0.000 0.528) 0.592 17.215 ( 1.912 0.000 -2.172) 2.894 17.425 ( -2.390 0.000 5.370) 5.878 17.455 ( 0.897 0.000 0.013) 0.897 36.221 ( -0.061 0.000 -0.103) 0.120 36.226 ( 0.006 0.000 -0.132) 0.132 36.531 ( -0.169 0.000 0.323) 0.365 36.537 ( 0.043 0.000 0.001) 0.043 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.547 ( -7.821 0.000 -1.653) 7.993 0.591 ( -7.301 0.000 2.952) 7.875 0.662 ( 0.909 0.000 -6.968) 7.027 0.686 ( -5.742 0.000 -6.927) 8.997 0.748 ( -4.123 0.000 1.410) 4.358 0.774 ( 2.798 0.000 2.378) 3.672 0.836 ( 1.139 0.000 1.833) 2.159 0.840 ( 0.471 0.000 5.618) 5.637 0.848 ( 1.730 0.000 -0.055) 1.731 0.907 ( 1.235 0.000 -1.672) 2.078 0.938 ( -0.801 0.000 -3.128) 3.229 0.971 ( 2.024 0.000 1.439) 2.484 0.993 ( -0.235 0.000 0.617) 0.660 1.001 ( 0.781 0.000 -1.678) 1.851 1.025 ( -0.259 0.000 -0.958) 0.993 1.052 ( 2.016 0.000 -2.506) 3.216 1.085 ( 1.345 0.000 -0.188) 1.358 1.086 ( 0.256 0.000 -0.811) 0.851 1.237 ( -1.898 0.000 -2.736) 3.330 1.243 ( -1.191 0.000 -2.766) 3.012 1.297 ( -0.679 0.000 -0.427) 0.802 1.315 ( 0.058 0.000 -1.025) 1.026 1.324 ( 0.144 0.000 0.368) 0.395 1.341 ( -0.121 0.000 -1.258) 1.264 1.364 ( 0.527 0.000 -0.846) 0.997 1.367 ( 0.426 0.000 -0.212) 0.476 1.382 ( 1.261 0.000 -0.211) 1.278 1.396 ( -0.817 0.000 -1.033) 1.317 1.423 ( 0.198 0.000 -0.677) 0.705 1.429 ( -0.241 0.000 -0.281) 0.370 1.455 ( -1.846 0.000 1.744) 2.540 1.480 ( -0.662 0.000 -1.218) 1.386 1.496 ( -0.156 0.000 -3.668) 3.672 1.507 ( -1.073 0.000 -3.878) 4.023 1.520 ( 0.262 0.000 0.966) 1.001 1.548 ( -0.590 0.000 -3.868) 3.912 1.561 ( -0.179 0.000 2.184) 2.191 1.589 ( -0.564 0.000 -0.434) 0.711 1.602 ( 0.589 0.000 -0.838) 1.025 1.611 ( 0.784 0.000 -1.466) 1.663 1.625 ( 0.763 0.000 0.514) 0.920 1.637 ( 0.785 0.000 -0.183) 0.806 1.649 ( -0.587 0.000 -0.349) 0.683 1.658 ( 0.363 0.000 0.642) 0.737 1.671 ( -0.386 0.000 0.251) 0.460 1.684 ( 0.509 0.000 1.575) 1.655 1.695 ( -1.481 0.000 0.340) 1.520 1.732 ( 0.778 0.000 -0.507) 0.929 1.756 ( 0.250 0.000 1.138) 1.165 1.770 ( -0.909 0.000 2.634) 2.786 1.815 ( 0.163 0.000 -0.417) 0.448 1.846 ( 0.704 0.000 0.124) 0.715 1.859 ( 0.799 0.000 1.665) 1.847 1.859 ( 0.627 0.000 0.800) 1.016 1.909 ( -0.688 0.000 0.862) 1.103 1.922 ( -0.556 0.000 0.034) 0.557 1.924 ( 0.622 0.000 0.288) 0.685 1.941 ( 1.013 0.000 2.935) 3.105 1.970 ( 0.868 0.000 4.156) 4.246 1.977 ( 0.355 0.000 -0.721) 0.804 2.000 ( -0.287 0.000 0.582) 0.649 2.034 ( 0.329 0.000 0.463) 0.568 2.116 ( -0.029 0.000 2.172) 2.172 2.121 ( 0.063 0.000 0.178) 0.189 2.195 ( -0.623 0.000 0.125) 0.635 2.204 ( 0.438 0.000 1.779) 1.832 2.207 ( 0.427 0.000 1.781) 1.831 2.213 ( 0.091 0.000 -0.240) 0.257 2.312 ( -0.257 0.000 0.330) 0.418 2.317 ( -0.046 0.000 1.310) 1.311 2.361 ( -0.298 0.000 0.507) 0.588 2.377 ( 0.408 0.000 1.373) 1.432 2.408 ( -0.473 0.000 -0.232) 0.527 2.409 ( -0.229 0.000 -1.883) 1.897 2.462 ( -0.242 0.000 -0.116) 0.269 2.468 ( -0.025 0.000 -0.059) 0.064 2.480 ( -0.093 0.000 0.536) 0.544 2.512 ( 0.679 0.000 -1.486) 1.634 2.514 ( -0.180 0.000 1.658) 1.668 2.560 ( -0.115 0.000 0.181) 0.214 2.581 ( 0.779 0.000 -0.221) 0.809 2.591 ( -0.596 0.000 -0.664) 0.892 2.632 ( 0.165 0.000 0.102) 0.194 2.636 ( 0.046 0.000 0.299) 0.302 2.724 ( -0.605 0.000 -0.758) 0.970 2.739 ( 0.184 0.000 -1.623) 1.633 2.817 ( -0.490 0.000 -0.490) 0.693 2.822 ( 1.073 0.000 0.826) 1.354 2.830 ( 0.023 0.000 1.493) 1.493 2.833 ( -0.328 0.000 -1.513) 1.548 2.856 ( 0.113 0.000 -0.134) 0.175 2.877 ( 0.318 0.000 0.557) 0.641 2.965 ( 0.003 0.000 -0.780) 0.780 2.968 ( 0.115 0.000 2.461) 2.464 3.026 ( 1.412 0.000 1.562) 2.106 3.048 ( -0.080 0.000 -0.547) 0.552 3.067 ( 0.401 0.000 -0.425) 0.584 3.091 ( 1.169 0.000 -0.490) 1.267 3.103 ( 0.045 0.000 0.370) 0.373 3.106 ( -0.234 0.000 -0.507) 0.559 3.177 ( -0.402 0.000 0.773) 0.871 3.188 ( -0.638 0.000 -3.268) 3.330 3.208 ( -0.795 0.000 -1.738) 1.911 3.251 ( -1.431 0.000 -0.280) 1.458 3.285 ( -0.381 0.000 0.444) 0.585 3.331 ( 1.645 0.000 -2.829) 3.273 3.374 ( -0.113 0.000 0.343) 0.361 3.433 ( 0.416 0.000 -0.023) 0.417 3.646 ( 0.056 0.000 -0.339) 0.344 3.694 ( 0.578 0.000 -1.792) 1.883 3.738 ( -0.454 0.000 0.190) 0.492 3.752 ( -0.319 0.000 -0.527) 0.616 3.788 ( -0.249 0.000 0.560) 0.613 3.823 ( -1.462 0.000 1.011) 1.777 3.862 ( 0.662 0.000 3.111) 3.180 3.891 ( 0.040 0.000 0.373) 0.375 3.916 ( -0.192 0.000 0.220) 0.292 3.957 ( 0.957 0.000 -1.041) 1.414 4.066 ( -0.286 0.000 0.745) 0.797 4.087 ( 0.304 0.000 -0.330) 0.448 4.209 ( -0.892 0.000 1.965) 2.158 4.259 ( 0.015 0.000 1.931) 1.931 4.274 ( 0.604 0.000 0.210) 0.640 4.281 ( 0.500 0.000 -0.644) 0.815 4.298 ( -0.562 0.000 -0.166) 0.586 4.318 ( 0.181 0.000 -1.502) 1.513 4.339 ( 0.069 0.000 -0.417) 0.423 4.349 ( -0.183 0.000 -0.073) 0.197 4.410 ( -0.754 0.000 -1.906) 2.049 4.430 ( 0.374 0.000 -0.337) 0.504 4.440 ( -0.481 0.000 -1.877) 1.938 4.515 ( 0.292 0.000 -2.222) 2.241 4.542 ( 0.601 0.000 -0.349) 0.695 4.543 ( 0.231 0.000 -0.628) 0.669 4.683 ( -2.388 0.000 1.604) 2.876 4.704 ( -0.343 0.000 -0.325) 0.473 4.837 ( -0.409 0.000 2.358) 2.393 4.853 ( -1.842 0.000 1.262) 2.233 4.905 ( 0.232 0.000 1.468) 1.486 4.916 ( 0.639 0.000 0.945) 1.141 4.982 ( 0.650 0.000 -0.565) 0.861 5.039 ( -0.035 0.000 -1.329) 1.330 5.220 ( -0.385 0.000 2.099) 2.134 5.263 ( 1.760 0.000 -0.807) 1.936 5.339 ( -0.999 0.000 -0.985) 1.403 5.340 ( 0.967 0.000 -0.716) 1.203 5.387 ( 0.227 0.000 1.749) 1.763 5.405 ( -0.030 0.000 1.468) 1.469 5.418 ( -0.417 0.000 0.095) 0.428 5.456 ( -0.001 0.000 -0.553) 0.553 5.496 ( -0.200 0.000 0.561) 0.596 5.534 ( 0.469 0.000 -0.651) 0.802 5.605 ( 0.686 0.000 0.892) 1.125 5.628 ( -0.293 0.000 0.109) 0.312 5.673 ( -0.037 0.000 0.582) 0.583 5.696 ( 0.552 0.000 -0.378) 0.669 5.718 ( 0.124 0.000 -1.016) 1.024 5.745 ( -0.217 0.000 -2.085) 2.096 5.783 ( 2.419 0.000 0.371) 2.447 5.817 ( -1.701 0.000 0.290) 1.725 6.089 ( -0.155 0.000 -0.369) 0.400 6.110 ( 0.817 0.000 -2.300) 2.441 6.203 ( -1.151 0.000 2.613) 2.855 6.255 ( -0.578 0.000 0.173) 0.603 6.335 ( 1.240 0.000 1.328) 1.817 6.378 ( -0.309 0.000 1.351) 1.386 6.765 ( -1.924 0.000 -0.170) 1.932 6.856 ( 0.933 0.000 -2.725) 2.880 11.351 ( 0.849 0.000 2.806) 2.931 11.376 ( 0.462 0.000 1.698) 1.760 11.706 ( -1.766 0.000 -4.213) 4.568 11.721 ( -3.375 0.000 -2.629) 4.278 11.975 ( -0.870 0.000 -0.515) 1.011 12.143 ( 3.504 0.000 -5.339) 6.386 12.399 ( -0.647 0.000 1.101) 1.277 12.405 ( 0.193 0.000 0.943) 0.963 13.396 ( -0.299 0.000 0.103) 0.316 13.401 ( 0.318 0.000 -0.118) 0.340 13.416 ( -0.115 0.000 -0.198) 0.229 13.428 ( 0.013 0.000 -0.801) 0.801 13.701 ( -0.291 0.000 0.866) 0.914 13.737 ( 0.248 0.000 -0.531) 0.586 15.021 ( -0.267 0.000 0.473) 0.543 15.040 ( 0.291 0.000 -0.233) 0.372 17.167 ( -0.269 0.000 0.519) 0.584 17.222 ( 1.581 0.000 -2.132) 2.654 17.422 ( -3.859 0.000 4.351) 5.816 17.487 ( 2.110 0.000 1.731) 2.729 36.219 ( -0.044 0.000 -0.169) 0.174 36.223 ( -0.102 0.000 -0.313) 0.329 36.532 ( -0.113 0.000 0.415) 0.430 36.540 ( 0.166 0.000 0.139) 0.216 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.326 ( -11.554 0.000 -5.763) 12.911 0.474 ( -12.536 0.000 6.997) 14.357 0.532 ( -11.929 0.000 4.409) 12.718 0.627 ( 3.440 0.000 -4.570) 5.720 0.693 ( -3.127 0.000 0.777) 3.222 0.812 ( 0.584 0.000 -2.990) 3.046 0.852 ( 1.988 0.000 4.523) 4.941 0.891 ( 1.059 0.000 0.949) 1.422 0.909 ( 2.338 0.000 2.864) 3.697 0.913 ( -1.264 0.000 -3.098) 3.346 0.921 ( 0.861 0.000 -0.095) 0.867 0.987 ( -0.747 0.000 -0.026) 0.748 0.989 ( 1.107 0.000 -3.974) 4.126 1.011 ( 0.908 0.000 -0.163) 0.923 1.025 ( 0.535 0.000 1.109) 1.231 1.062 ( 1.325 0.000 -0.891) 1.597 1.081 ( 0.341 0.000 -0.820) 0.888 1.101 ( 1.203 0.000 -0.786) 1.438 1.194 ( -1.129 0.000 -0.420) 1.205 1.214 ( -1.062 0.000 0.412) 1.139 1.284 ( -0.685 0.000 0.412) 0.799 1.307 ( 0.095 0.000 -0.850) 0.855 1.325 ( -0.026 0.000 -1.182) 1.182 1.337 ( 0.882 0.000 0.380) 0.960 1.360 ( 0.626 0.000 -2.197) 2.284 1.378 ( 0.629 0.000 0.046) 0.630 1.391 ( 1.568 0.000 -1.066) 1.896 1.407 ( 1.520 0.000 -0.799) 1.717 1.412 ( 0.652 0.000 -0.813) 1.042 1.418 ( 0.273 0.000 -2.344) 2.360 1.454 ( -0.030 0.000 0.113) 0.117 1.462 ( 0.470 0.000 2.598) 2.641 1.482 ( 0.270 0.000 0.332) 0.428 1.486 ( 0.172 0.000 -0.099) 0.198 1.518 ( 1.047 0.000 -2.080) 2.328 1.545 ( 0.642 0.000 1.750) 1.865 1.566 ( -0.881 0.000 -1.633) 1.856 1.569 ( -0.381 0.000 -0.419) 0.567 1.605 ( 0.603 0.000 -2.076) 2.162 1.608 ( 0.642 0.000 -0.245) 0.687 1.623 ( -1.125 0.000 1.232) 1.668 1.640 ( 0.006 0.000 -1.209) 1.209 1.656 ( -0.406 0.000 -0.452) 0.608 1.667 ( 0.682 0.000 -0.460) 0.823 1.676 ( 2.010 0.000 0.961) 2.228 1.677 ( -0.960 0.000 1.597) 1.864 1.705 ( 0.164 0.000 1.579) 1.588 1.734 ( -0.141 0.000 -0.590) 0.606 1.762 ( -1.283 0.000 1.039) 1.651 1.792 ( 0.711 0.000 2.981) 3.065 1.819 ( 0.772 0.000 -0.313) 0.833 1.856 ( 0.341 0.000 -0.148) 0.371 1.862 ( 0.226 0.000 -1.482) 1.499 1.869 ( 0.619 0.000 -1.624) 1.738 1.911 ( -0.810 0.000 0.322) 0.872 1.913 ( -0.377 0.000 1.475) 1.523 1.934 ( 0.359 0.000 0.219) 0.420 1.955 ( 0.383 0.000 -1.079) 1.145 1.999 ( 0.958 0.000 1.522) 1.798 2.004 ( 0.120 0.000 0.829) 0.837 2.012 ( 0.154 0.000 1.724) 1.731 2.043 ( 0.159 0.000 0.204) 0.259 2.130 ( -0.066 0.000 0.969) 0.971 2.132 ( -0.239 0.000 0.837) 0.870 2.188 ( -0.659 0.000 0.790) 1.029 2.209 ( 0.201 0.000 -0.329) 0.386 2.225 ( 0.378 0.000 0.721) 0.814 2.234 ( 0.568 0.000 1.047) 1.191 2.315 ( -0.465 0.000 1.433) 1.507 2.329 ( -0.231 0.000 1.124) 1.147 2.354 ( -0.972 0.000 0.268) 1.008 2.386 ( -0.050 0.000 -0.346) 0.350 2.394 ( -0.285 0.000 -0.654) 0.714 2.395 ( 0.300 0.000 -0.560) 0.635 2.457 ( -0.675 0.000 1.107) 1.297 2.471 ( 0.397 0.000 -0.049) 0.400 2.478 ( -0.215 0.000 -0.204) 0.296 2.513 ( 0.846 0.000 -0.972) 1.288 2.527 ( -0.128 0.000 1.452) 1.458 2.555 ( -0.330 0.000 -0.053) 0.334 2.568 ( -1.093 0.000 -1.087) 1.541 2.590 ( 0.413 0.000 -0.233) 0.474 2.640 ( 0.520 0.000 0.295) 0.598 2.640 ( 0.277 0.000 0.136) 0.309 2.710 ( -0.462 0.000 -0.323) 0.563 2.729 ( -0.056 0.000 -0.606) 0.609 2.798 ( -0.420 0.000 -0.834) 0.934 2.813 ( -0.294 0.000 0.110) 0.314 2.848 ( 0.641 0.000 -0.095) 0.648 2.852 ( 1.025 0.000 -0.346) 1.082 2.862 ( 0.869 0.000 0.368) 0.944 2.888 ( 0.345 0.000 0.300) 0.457 2.966 ( 0.129 0.000 0.559) 0.573 2.977 ( -1.004 0.000 0.020) 1.004 3.049 ( -0.695 0.000 0.485) 0.847 3.049 ( -0.009 0.000 1.557) 1.557 3.084 ( 1.424 0.000 1.879) 2.357 3.090 ( -1.283 0.000 -1.407) 1.904 3.098 ( 0.147 0.000 -0.998) 1.008 3.101 ( -0.217 0.000 -0.662) 0.696 3.135 ( -0.652 0.000 -2.720) 2.797 3.154 ( -0.266 0.000 -3.998) 4.007 3.209 ( 0.276 0.000 3.104) 3.116 3.234 ( -0.598 0.000 0.230) 0.641 3.288 ( 0.464 0.000 0.090) 0.472 3.335 ( 1.746 0.000 -2.194) 2.804 3.377 ( -0.041 0.000 0.417) 0.419 3.432 ( -0.052 0.000 -0.735) 0.737 3.656 ( 1.226 0.000 0.890) 1.514 3.688 ( 0.791 0.000 -1.710) 1.884 3.733 ( -0.450 0.000 0.332) 0.560 3.741 ( -0.405 0.000 -0.404) 0.572 3.796 ( -0.147 0.000 2.108) 2.113 3.810 ( -1.069 0.000 0.510) 1.185 3.895 ( 0.300 0.000 1.680) 1.707 3.896 ( -0.244 0.000 0.773) 0.811 3.913 ( -0.444 0.000 0.270) 0.519 3.957 ( 0.453 0.000 -1.440) 1.510 4.063 ( -0.560 0.000 -0.102) 0.569 4.086 ( -0.056 0.000 -0.451) 0.455 4.215 ( -0.764 0.000 1.882) 2.031 4.257 ( -0.136 0.000 -0.256) 0.290 4.282 ( 0.250 0.000 -0.362) 0.440 4.290 ( -0.366 0.000 0.065) 0.371 4.293 ( -0.396 0.000 -0.878) 0.963 4.324 ( 1.807 0.000 1.302) 2.227 4.343 ( 0.360 0.000 0.273) 0.452 4.349 ( 0.078 0.000 0.592) 0.597 4.377 ( -0.634 0.000 -2.257) 2.344 4.409 ( 0.806 0.000 -2.253) 2.393 4.448 ( -0.282 0.000 1.766) 1.788 4.505 ( 0.487 0.000 -1.316) 1.403 4.539 ( -0.063 0.000 -0.704) 0.707 4.550 ( 0.674 0.000 -0.277) 0.728 4.666 ( -1.312 0.000 1.525) 2.012 4.690 ( -0.484 0.000 -0.254) 0.546 4.834 ( -2.294 0.000 2.023) 3.059 4.865 ( 0.180 0.000 2.494) 2.500 4.917 ( 0.084 0.000 0.740) 0.745 4.923 ( 0.157 0.000 -0.832) 0.847 4.994 ( 0.481 0.000 0.534) 0.719 5.022 ( -0.059 0.000 -1.776) 1.777 5.233 ( 0.115 0.000 0.794) 0.802 5.292 ( 2.340 0.000 -0.569) 2.408 5.308 ( -1.386 0.000 -0.830) 1.616 5.347 ( 0.661 0.000 -1.068) 1.256 5.409 ( 0.475 0.000 1.226) 1.315 5.416 ( 0.078 0.000 0.184) 0.200 5.426 ( 0.818 0.000 1.448) 1.663 5.451 ( 0.219 0.000 -0.691) 0.724 5.494 ( -0.768 0.000 0.598) 0.973 5.532 ( -0.084 0.000 -0.620) 0.626 5.618 ( -0.398 0.000 -0.603) 0.723 5.632 ( 1.295 0.000 1.202) 1.767 5.679 ( -0.103 0.000 0.757) 0.764 5.697 ( -0.158 0.000 -0.241) 0.288 5.710 ( -1.043 0.000 -2.466) 2.677 5.725 ( 1.672 0.000 -0.634) 1.788 5.781 ( -1.820 0.000 -1.848) 2.593 5.832 ( 2.003 0.000 1.334) 2.407 6.087 ( 0.468 0.000 -0.318) 0.566 6.107 ( 1.232 0.000 -1.608) 2.026 6.203 ( -1.515 0.000 1.880) 2.414 6.243 ( -1.202 0.000 0.660) 1.371 6.370 ( -1.203 0.000 -0.266) 1.232 6.373 ( 1.198 0.000 1.760) 2.129 6.728 ( -2.651 0.000 0.895) 2.798 6.845 ( 0.787 0.000 -2.279) 2.411 11.391 ( -0.432 0.000 0.966) 1.058 11.394 ( 0.651 0.000 2.479) 2.563 11.649 ( -0.606 0.000 -2.456) 2.530 11.653 ( -1.279 0.000 -2.200) 2.545 11.947 ( -2.785 0.000 1.008) 2.961 12.154 ( 3.703 0.000 -5.503) 6.633 12.400 ( -0.178 0.000 0.543) 0.571 12.425 ( 1.167 0.000 0.589) 1.307 13.390 ( -0.590 0.000 0.133) 0.605 13.404 ( 0.078 0.000 0.155) 0.173 13.411 ( -0.264 0.000 -0.253) 0.365 13.417 ( -0.295 0.000 -0.650) 0.713 13.704 ( -0.372 0.000 0.838) 0.917 13.734 ( 0.106 0.000 -0.591) 0.600 15.020 ( -0.401 0.000 0.424) 0.584 15.042 ( 0.193 0.000 -0.271) 0.333 17.162 ( -0.840 0.000 0.431) 0.944 17.222 ( 1.126 0.000 -2.315) 2.574 17.396 ( -3.856 0.000 3.375) 5.124 17.561 ( 4.040 0.000 3.671) 5.459 36.217 ( -0.010 0.000 -0.017) 0.019 36.219 ( -0.080 0.000 -0.207) 0.222 36.534 ( -0.101 0.000 0.326) 0.341 36.544 ( 0.188 0.000 0.026) 0.190 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.240 ( -4.970 0.000 14.096) 14.946 0.369 ( -11.941 0.000 13.492) 18.017 0.431 ( -10.982 0.000 19.459) 22.344 0.673 ( -1.323 0.000 2.133) 2.510 0.690 ( 3.603 0.000 3.918) 5.323 0.783 ( -0.964 0.000 -5.933) 6.011 0.848 ( -0.173 0.000 -2.944) 2.949 0.870 ( -1.662 0.000 -3.896) 4.235 0.911 ( 0.278 0.000 1.399) 1.426 0.929 ( -0.157 0.000 1.484) 1.492 0.948 ( 1.440 0.000 -1.077) 1.798 0.984 ( 0.403 0.000 -0.676) 0.787 1.004 ( 1.133 0.000 1.353) 1.765 1.008 ( 1.123 0.000 0.319) 1.168 1.020 ( 0.387 0.000 -3.049) 3.074 1.062 ( 0.629 0.000 -3.540) 3.595 1.079 ( 0.620 0.000 -1.145) 1.302 1.106 ( 0.754 0.000 -1.512) 1.690 1.196 ( -0.142 0.000 2.443) 2.447 1.212 ( -1.018 0.000 2.331) 2.544 1.286 ( -0.266 0.000 1.412) 1.437 1.310 ( 0.555 0.000 0.751) 0.934 1.325 ( 0.815 0.000 0.067) 0.818 1.344 ( 0.922 0.000 0.055) 0.923 1.372 ( 1.664 0.000 -0.918) 1.900 1.379 ( 0.404 0.000 -0.800) 0.896 1.401 ( 0.334 0.000 -1.901) 1.930 1.407 ( -0.251 0.000 1.816) 1.833 1.423 ( 1.644 0.000 0.898) 1.873 1.432 ( 0.853 0.000 -0.505) 0.992 1.477 ( 1.350 0.000 0.894) 1.620 1.491 ( 0.890 0.000 0.408) 0.979 1.498 ( 0.800 0.000 1.232) 1.469 1.522 ( 1.531 0.000 1.756) 2.330 1.524 ( 0.644 0.000 1.974) 2.076 1.549 ( -0.776 0.000 -0.955) 1.231 1.559 ( 2.136 0.000 -1.846) 2.823 1.568 ( 0.032 0.000 1.573) 1.573 1.591 ( 0.037 0.000 -1.638) 1.638 1.602 ( -1.674 0.000 0.220) 1.689 1.622 ( 0.587 0.000 -2.378) 2.449 1.624 ( -0.663 0.000 1.304) 1.463 1.640 ( -0.339 0.000 -0.983) 1.039 1.679 ( -0.372 0.000 -0.246) 0.446 1.683 ( 0.489 0.000 0.754) 0.899 1.692 ( -0.965 0.000 -0.179) 0.981 1.718 ( -0.205 0.000 -1.600) 1.613 1.732 ( 1.354 0.000 0.725) 1.536 1.749 ( -1.227 0.000 1.009) 1.589 1.818 ( 0.339 0.000 -2.458) 2.481 1.834 ( 0.742 0.000 1.209) 1.418 1.853 ( 0.345 0.000 0.490) 0.599 1.853 ( 0.453 0.000 -1.627) 1.688 1.865 ( 0.384 0.000 -0.124) 0.403 1.903 ( -0.399 0.000 0.626) 0.742 1.925 ( -0.641 0.000 2.106) 2.201 1.936 ( -0.058 0.000 -0.376) 0.380 1.955 ( 0.697 0.000 -0.497) 0.856 1.991 ( -0.513 0.000 -3.048) 3.091 2.017 ( 0.491 0.000 -0.879) 1.006 2.029 ( 0.060 0.000 1.029) 1.031 2.036 ( -0.566 0.000 -0.964) 1.118 2.123 ( -0.506 0.000 -0.709) 0.871 2.131 ( -0.409 0.000 0.334) 0.529 2.188 ( -0.556 0.000 0.949) 1.100 2.210 ( 0.371 0.000 -0.582) 0.691 2.227 ( 0.015 0.000 -0.731) 0.731 2.241 ( 0.036 0.000 -0.653) 0.654 2.315 ( -0.824 0.000 0.426) 0.928 2.320 ( -0.789 0.000 -1.155) 1.399 2.347 ( -0.574 0.000 1.015) 1.166 2.385 ( -0.078 0.000 -0.618) 0.622 2.391 ( -0.007 0.000 0.488) 0.488 2.395 ( 0.163 0.000 0.423) 0.454 2.462 ( -0.554 0.000 1.465) 1.566 2.471 ( -0.113 0.000 -0.777) 0.785 2.478 ( 0.287 0.000 0.010) 0.287 2.515 ( 0.603 0.000 -1.071) 1.229 2.538 ( -0.525 0.000 1.065) 1.188 2.542 ( -0.305 0.000 -0.355) 0.468 2.553 ( -0.018 0.000 0.109) 0.111 2.591 ( 0.196 0.000 -0.395) 0.441 2.643 ( 0.112 0.000 -0.421) 0.436 2.646 ( 0.157 0.000 -0.255) 0.299 2.703 ( -0.240 0.000 0.066) 0.249 2.729 ( 0.225 0.000 0.616) 0.656 2.802 ( 1.125 0.000 1.581) 1.940 2.818 ( -0.650 0.000 2.103) 2.201 2.844 ( 0.384 0.000 -2.179) 2.213 2.861 ( 0.754 0.000 -1.038) 1.282 2.883 ( 1.840 0.000 -0.120) 1.844 2.892 ( 0.110 0.000 -0.259) 0.281 2.950 ( -1.394 0.000 -0.567) 1.505 2.964 ( -1.157 0.000 -0.644) 1.324 3.037 ( -0.497 0.000 0.053) 0.500 3.040 ( -1.013 0.000 -2.644) 2.831 3.066 ( 0.025 0.000 0.804) 0.804 3.084 ( 0.500 0.000 -1.265) 1.360 3.094 ( -0.109 0.000 0.545) 0.556 3.115 ( -0.662 0.000 -1.891) 2.003 3.129 ( 0.589 0.000 2.537) 2.604 3.132 ( 0.597 0.000 1.188) 1.329 3.233 ( -0.259 0.000 0.713) 0.759 3.249 ( 0.108 0.000 3.385) 3.387 3.298 ( 0.641 0.000 -0.102) 0.649 3.343 ( 2.000 0.000 -1.979) 2.813 3.380 ( 0.051 0.000 0.330) 0.334 3.418 ( -0.414 0.000 -1.273) 1.339 3.687 ( 0.961 0.000 -1.259) 1.584 3.695 ( 1.759 0.000 -0.431) 1.811 3.732 ( -0.299 0.000 0.769) 0.825 3.736 ( -0.148 0.000 0.434) 0.459 3.800 ( -0.671 0.000 0.230) 0.709 3.864 ( 4.874 0.000 6.198) 7.885 3.892 ( -0.794 0.000 -0.407) 0.892 3.898 ( -0.353 0.000 -0.736) 0.816 3.909 ( -0.436 0.000 0.230) 0.493 3.945 ( 0.435 0.000 -2.055) 2.101 4.048 ( -1.183 0.000 0.640) 1.345 4.080 ( -0.069 0.000 -0.127) 0.144 4.214 ( -1.199 0.000 0.996) 1.559 4.259 ( 0.013 0.000 0.368) 0.369 4.276 ( 0.387 0.000 -1.126) 1.191 4.282 ( 0.110 0.000 -0.139) 0.177 4.291 ( 0.105 0.000 0.711) 0.718 4.338 ( -0.891 0.000 -0.557) 1.051 4.347 ( -0.205 0.000 -1.016) 1.036 4.361 ( 1.549 0.000 -0.731) 1.713 4.375 ( 0.712 0.000 2.126) 2.242 4.418 ( 0.730 0.000 -0.051) 0.732 4.457 ( -0.351 0.000 0.704) 0.787 4.502 ( 0.697 0.000 -1.198) 1.386 4.534 ( 0.376 0.000 -0.144) 0.402 4.551 ( 0.246 0.000 -1.146) 1.172 4.690 ( 1.257 0.000 3.708) 3.916 4.697 ( 0.121 0.000 2.390) 2.393 4.831 ( -1.002 0.000 3.684) 3.818 4.876 ( -0.483 0.000 0.334) 0.587 4.910 ( 0.148 0.000 -1.895) 1.901 4.916 ( -0.760 0.000 -0.687) 1.024 5.008 ( 0.578 0.000 2.676) 2.738 5.012 ( 0.743 0.000 -0.818) 1.105 5.230 ( -0.228 0.000 -1.492) 1.509 5.281 ( -0.457 0.000 -0.394) 0.604 5.325 ( 1.787 0.000 -0.582) 1.879 5.329 ( -1.582 0.000 -1.261) 2.023 5.415 ( -0.224 0.000 -0.457) 0.509 5.421 ( -0.039 0.000 0.009) 0.040 5.453 ( 0.457 0.000 -0.123) 0.473 5.455 ( 1.063 0.000 1.008) 1.465 5.484 ( -0.649 0.000 0.176) 0.672 5.522 ( 0.056 0.000 -0.893) 0.895 5.614 ( 0.174 0.000 0.216) 0.277 5.650 ( -0.329 0.000 -0.716) 0.788 5.679 ( -0.440 0.000 -0.644) 0.780 5.684 ( -0.025 0.000 0.685) 0.686 5.691 ( -0.129 0.000 -0.472) 0.489 5.717 ( -2.995 0.000 -2.379) 3.824 5.745 ( 1.700 0.000 -1.168) 2.063 5.855 ( -0.484 0.000 0.493) 0.691 6.097 ( 0.880 0.000 -0.147) 0.892 6.117 ( 1.516 0.000 -0.887) 1.757 6.195 ( -1.555 0.000 1.559) 2.202 6.240 ( -1.157 0.000 2.450) 2.709 6.346 ( 0.271 0.000 -2.236) 2.252 6.393 ( -0.006 0.000 0.045) 0.045 6.712 ( -1.811 0.000 3.631) 4.057 6.841 ( 0.983 0.000 -1.210) 1.559 11.376 ( -0.735 0.000 -1.535) 1.702 11.397 ( -0.823 0.000 -1.742) 1.927 11.659 ( 0.767 0.000 3.977) 4.050 11.730 ( 9.220 0.000 14.087) 16.836 11.923 ( -2.206 0.000 3.022) 3.741 12.118 ( -0.113 0.000 -9.338) 9.339 12.411 ( 0.326 0.000 1.473) 1.509 12.446 ( 0.841 0.000 0.080) 0.845 13.382 ( -0.466 0.000 0.060) 0.470 13.405 ( -0.193 0.000 -0.251) 0.317 13.406 ( -0.114 0.000 0.291) 0.313 13.411 ( -0.071 0.000 0.107) 0.129 13.704 ( -0.507 0.000 0.621) 0.802 13.730 ( 0.190 0.000 -0.591) 0.621 15.017 ( -0.390 0.000 0.370) 0.537 15.041 ( 0.143 0.000 -0.426) 0.450 17.153 ( -0.801 0.000 0.471) 0.929 17.214 ( 0.958 0.000 -2.574) 2.746 17.375 ( -2.769 0.000 3.275) 4.289 17.655 ( 3.570 0.000 -3.209) 4.800 36.218 ( 0.036 0.000 0.065) 0.074 36.218 ( 0.001 0.000 0.198) 0.198 36.536 ( 0.038 0.000 0.220) 0.223 36.545 ( 0.094 0.000 -0.221) 0.241 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.401 ( 0.711 7.330 8.633) 11.347 0.441 ( -2.304 5.560 10.111) 11.767 0.581 ( -0.580 -4.325 3.541) 5.620 0.682 ( 1.473 -8.596 1.913) 8.928 0.736 ( -1.492 5.193 0.830) 5.466 0.793 ( 1.616 3.614 4.821) 6.238 0.827 ( -1.008 6.324 4.990) 8.118 0.842 ( 1.158 0.788 -0.944) 1.689 0.894 ( 0.464 0.167 -2.387) 2.437 0.912 ( -0.013 -1.301 -2.055) 2.433 0.925 ( 0.618 -2.987 -1.442) 3.373 0.970 ( -0.848 1.051 0.116) 1.356 0.994 ( 0.238 0.271 -0.675) 0.765 1.019 ( -0.203 -1.328 -0.638) 1.487 1.029 ( 0.526 -0.427 -0.983) 1.194 1.039 ( -0.587 -1.856 1.459) 2.432 1.072 ( 0.168 0.015 -1.876) 1.884 1.087 ( 1.430 -2.459 0.216) 2.853 1.222 ( 0.345 -0.247 3.358) 3.385 1.228 ( 0.162 -0.546 3.125) 3.176 1.298 ( 0.511 0.210 0.005) 0.552 1.310 ( 0.731 -0.867 -0.642) 1.303 1.368 ( 0.270 1.742 1.736) 2.474 1.382 ( 0.648 1.079 0.065) 1.261 1.390 ( -0.415 0.288 -0.105) 0.516 1.397 ( 0.516 0.707 -0.220) 0.902 1.413 ( -0.036 2.220 1.711) 2.802 1.419 ( 0.663 -0.230 -0.094) 0.708 1.435 ( 0.607 -0.467 2.067) 2.205 1.458 ( -0.480 0.932 2.868) 3.054 1.485 ( -1.146 0.032 -0.132) 1.154 1.491 ( -0.266 -2.500 -0.733) 2.619 1.505 ( -0.562 -1.314 0.174) 1.439 1.513 ( -0.172 -1.907 -0.215) 1.927 1.527 ( 0.339 -1.120 1.885) 2.219 1.536 ( 0.108 -0.984 0.470) 1.096 1.563 ( 0.298 -0.126 -0.072) 0.332 1.577 ( 0.569 0.224 -0.299) 0.681 1.594 ( -0.191 0.753 -0.004) 0.776 1.604 ( 0.374 0.620 0.057) 0.727 1.608 ( 0.040 0.646 0.176) 0.670 1.631 ( 0.082 0.387 0.365) 0.538 1.647 ( -0.358 -1.205 -0.670) 1.425 1.650 ( -0.620 0.045 -0.317) 0.698 1.664 ( -0.203 1.515 0.185) 1.540 1.695 ( 0.538 -0.310 -0.618) 0.876 1.709 ( -0.164 -0.060 0.591) 0.616 1.723 ( -0.542 -0.777 0.624) 1.135 1.760 ( -0.727 1.860 -1.168) 2.314 1.805 ( 0.461 -1.122 -1.620) 2.024 1.814 ( 0.131 -0.471 -1.443) 1.523 1.826 ( -1.164 -0.589 0.897) 1.583 1.877 ( 0.322 0.247 -0.903) 0.990 1.878 ( 0.144 0.255 -0.699) 0.758 1.898 ( -0.544 0.456 -0.822) 1.086 1.919 ( -0.384 -1.167 -0.446) 1.307 1.931 ( -0.381 -0.168 -3.131) 3.158 1.937 ( -0.503 -0.313 -1.856) 1.948 1.961 ( -0.537 0.728 -0.992) 1.343 1.975 ( -0.466 -0.758 -0.059) 0.891 2.035 ( 0.011 0.908 -0.651) 1.118 2.044 ( -0.028 0.325 -0.841) 0.902 2.115 ( -0.038 0.557 -0.830) 1.000 2.125 ( 0.014 -0.274 -0.685) 0.738 2.186 ( -0.335 0.266 0.144) 0.451 2.201 ( 0.202 -0.980 -0.132) 1.009 2.218 ( -0.150 0.191 -1.680) 1.698 2.221 ( -0.455 -0.114 -1.613) 1.680 2.297 ( -0.102 0.538 -1.221) 1.338 2.308 ( -0.374 -0.257 -0.523) 0.692 2.351 ( -0.195 0.696 -0.349) 0.803 2.365 ( -0.254 -0.553 -1.338) 1.470 2.403 ( 0.039 0.334 1.346) 1.388 2.406 ( 0.089 0.041 0.936) 0.941 2.461 ( 0.059 -0.100 -0.249) 0.275 2.463 ( -0.026 -0.295 0.202) 0.358 2.498 ( 0.013 1.670 -0.113) 1.674 2.517 ( -0.542 -0.044 -0.823) 0.986 2.534 ( 0.038 1.012 -0.447) 1.107 2.543 ( -0.355 -0.477 0.671) 0.896 2.571 ( 0.440 0.279 0.835) 0.984 2.580 ( -0.177 -0.589 -0.578) 0.844 2.635 ( -0.080 -0.102 -0.395) 0.416 2.639 ( -0.025 -0.338 -0.441) 0.556 2.711 ( 0.309 0.379 0.832) 0.965 2.727 ( 0.194 -1.367 1.664) 2.162 2.808 ( 0.231 0.471 -1.858) 1.931 2.831 ( -0.175 -0.792 -0.872) 1.190 2.850 ( -0.166 0.673 0.403) 0.802 2.859 ( -0.244 0.486 0.114) 0.556 2.900 ( -0.213 0.358 -1.076) 1.154 2.915 ( 0.549 1.205 -0.896) 1.599 2.922 ( 0.151 -0.750 0.679) 1.023 2.941 ( -0.132 -0.128 0.374) 0.417 3.022 ( 0.591 0.241 -0.551) 0.843 3.032 ( 0.479 -0.356 -0.682) 0.907 3.067 ( 0.328 0.028 0.054) 0.334 3.087 ( -0.149 -1.302 0.350) 1.356 3.106 ( 0.761 0.674 0.022) 1.017 3.114 ( 0.506 0.455 -0.168) 0.701 3.155 ( 0.070 0.375 1.969) 2.005 3.161 ( 0.975 0.013 1.932) 2.164 3.236 ( -0.673 -0.086 0.115) 0.688 3.259 ( -0.047 -2.273 -1.322) 2.629 3.280 ( -0.749 1.597 2.623) 3.161 3.329 ( 0.081 -2.782 1.743) 3.284 3.398 ( 0.856 0.934 -1.073) 1.660 3.408 ( 0.096 0.120 -0.511) 0.534 3.702 ( 0.210 1.258 0.112) 1.280 3.715 ( -0.779 0.305 -0.750) 1.123 3.741 ( 0.159 0.346 0.412) 0.561 3.745 ( 0.313 0.397 -0.183) 0.538 3.799 ( 0.092 1.475 -0.663) 1.620 3.843 ( -1.334 0.319 -1.692) 2.178 3.853 ( 0.013 -2.272 -1.765) 2.877 3.882 ( 0.456 -2.884 -0.640) 2.989 3.935 ( -0.262 1.430 -0.750) 1.636 3.950 ( 0.422 -0.140 -0.961) 1.059 4.066 ( 0.007 1.232 0.215) 1.251 4.088 ( 0.346 -0.536 -0.802) 1.025 4.203 ( -0.637 0.069 -0.410) 0.761 4.215 ( -0.704 -1.491 -0.444) 1.707 4.274 ( 0.071 0.681 0.285) 0.742 4.281 ( 0.090 -0.015 -0.177) 0.199 4.301 ( 0.582 -0.308 0.836) 1.064 4.307 ( 0.070 -0.643 0.765) 1.002 4.350 ( -0.239 0.527 0.266) 0.637 4.356 ( 0.003 -0.006 0.069) 0.069 4.428 ( 0.334 0.817 1.112) 1.420 4.447 ( 0.597 -1.104 -0.023) 1.255 4.492 ( 0.141 2.325 2.412) 3.353 4.519 ( 0.614 0.039 -0.751) 0.971 4.545 ( 0.133 0.547 1.658) 1.751 4.547 ( -0.016 0.129 0.943) 0.952 4.704 ( -1.509 0.538 1.194) 1.998 4.722 ( -0.529 -0.795 1.343) 1.648 4.826 ( -0.399 -0.290 0.207) 0.535 4.851 ( 0.044 -2.167 -0.712) 2.281 4.886 ( -1.146 1.166 0.150) 1.642 4.903 ( -0.146 -0.397 -0.848) 0.948 5.014 ( 0.678 -0.620 0.067) 0.921 5.021 ( -0.325 -1.099 0.293) 1.182 5.246 ( 0.497 0.887 0.516) 1.140 5.274 ( 0.693 -1.804 -0.202) 1.943 5.313 ( -0.140 1.064 -0.916) 1.411 5.329 ( 0.337 -0.578 -1.670) 1.799 5.403 ( -0.629 0.649 -0.198) 0.926 5.413 ( -0.357 0.102 0.298) 0.476 5.465 ( 0.537 0.169 0.538) 0.779 5.471 ( 0.645 -0.462 -0.007) 0.793 5.502 ( -0.686 1.825 -0.228) 1.963 5.526 ( 0.050 -0.358 -0.837) 0.911 5.622 ( -0.465 0.196 -0.442) 0.671 5.624 ( -0.348 0.061 -0.618) 0.712 5.677 ( 0.016 0.087 -0.072) 0.114 5.680 ( 0.331 -0.241 0.071) 0.415 5.715 ( 1.247 1.638 0.802) 2.209 5.742 ( 1.842 -0.671 -0.696) 2.081 5.749 ( -0.046 2.079 0.692) 2.192 5.801 ( -1.565 -2.506 -0.433) 2.986 6.122 ( -0.561 1.361 0.397) 1.525 6.153 ( -1.330 -1.755 1.245) 2.529 6.167 ( 1.104 3.162 -1.641) 3.729 6.234 ( 0.451 -2.383 -0.354) 2.451 6.325 ( -0.051 0.700 -1.159) 1.355 6.353 ( -1.164 -1.788 -0.412) 2.173 6.770 ( -0.195 2.987 3.049) 4.273 6.828 ( 0.782 -2.408 0.474) 2.576 11.350 ( -0.523 -0.049 -1.983) 2.051 11.353 ( -0.822 -0.285 -2.188) 2.354 11.736 ( 0.028 2.139 4.363) 4.859 11.818 ( -0.826 -6.320 3.562) 7.301 12.034 ( 1.228 2.381 0.373) 2.705 12.075 ( 6.282 -1.625 0.928) 6.554 12.429 ( -0.697 0.760 0.767) 1.285 12.446 ( -0.488 -0.660 -0.035) 0.821 13.384 ( -0.042 0.452 0.165) 0.483 13.394 ( -0.073 -0.514 -0.158) 0.542 13.410 ( 0.139 0.178 0.321) 0.393 13.413 ( 0.308 -0.164 0.280) 0.448 13.708 ( -0.236 0.661 0.151) 0.718 13.722 ( 0.216 -0.641 -0.348) 0.760 15.022 ( -0.152 0.551 0.087) 0.578 15.033 ( 0.052 -0.499 -0.313) 0.591 17.167 ( 0.026 1.845 0.042) 1.846 17.204 ( 1.035 -1.290 -1.598) 2.300 17.443 ( -1.025 4.536 -1.242) 4.814 17.512 ( -4.072 -2.458 -2.723) 5.480 36.221 ( 0.016 0.006 0.256) 0.257 36.221 ( 0.090 -0.001 0.248) 0.263 36.537 ( -0.141 0.142 -0.078) 0.214 36.541 ( -0.067 -0.217 -0.285) 0.365 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.511 ( 3.035 0.364 6.841) 7.493 0.531 ( 1.162 -0.409 8.433) 8.522 0.620 ( 3.900 4.451 1.036) 6.007 0.695 ( -1.559 2.974 -1.098) 3.533 0.748 ( 2.192 -3.271 3.636) 5.359 0.773 ( -1.062 -2.915 -3.210) 4.464 0.847 ( 1.142 2.606 -4.867) 5.638 0.872 ( 2.549 -1.075 -4.402) 5.199 0.902 ( -0.237 2.102 -0.500) 2.174 0.923 ( 1.910 -0.044 1.006) 2.159 0.935 ( -1.787 6.484 7.367) 9.975 0.963 ( 0.741 -1.105 1.312) 1.869 0.981 ( -2.254 -1.373 -1.746) 3.164 1.003 ( -0.317 -0.642 -1.394) 1.567 1.021 ( -0.813 -0.908 0.053) 1.220 1.032 ( 0.232 -1.115 0.805) 1.394 1.068 ( 1.108 1.046 -0.410) 1.578 1.127 ( -0.133 -2.553 1.938) 3.208 1.268 ( 0.686 -0.344 2.960) 3.058 1.274 ( 0.894 -0.776 3.623) 3.811 1.304 ( 0.439 -0.021 -1.194) 1.272 1.313 ( 0.629 -0.834 -0.838) 1.339 1.364 ( -0.966 1.471 -0.182) 1.769 1.377 ( -0.967 0.242 -0.336) 1.052 1.391 ( -0.166 0.793 -0.122) 0.819 1.395 ( 0.042 0.975 -0.002) 0.976 1.427 ( -0.524 0.103 0.057) 0.537 1.431 ( -1.030 0.280 0.819) 1.345 1.441 ( -0.488 0.332 0.573) 0.822 1.458 ( -0.942 1.130 0.470) 1.544 1.474 ( -0.488 1.553 2.632) 3.095 1.488 ( -0.204 -2.111 -0.274) 2.139 1.498 ( -0.468 -3.146 0.724) 3.262 1.522 ( -0.239 -2.149 1.099) 2.425 1.537 ( 0.616 -0.846 0.500) 1.160 1.551 ( -0.139 -1.890 0.704) 2.022 1.572 ( 0.764 0.448 -0.272) 0.926 1.586 ( 0.387 1.129 0.348) 1.243 1.597 ( 0.552 0.497 0.590) 0.949 1.609 ( 0.302 -0.382 0.122) 0.502 1.615 ( 0.578 0.153 0.498) 0.778 1.623 ( -0.585 0.257 -1.082) 1.257 1.632 ( -0.420 -0.520 -0.636) 0.922 1.647 ( -0.140 -0.301 0.999) 1.053 1.663 ( -0.636 1.518 1.016) 1.934 1.689 ( -0.932 0.383 -2.790) 2.967 1.696 ( 0.327 -0.051 -1.244) 1.287 1.708 ( -0.520 -0.644 -2.441) 2.577 1.737 ( -0.872 1.829 1.112) 2.311 1.783 ( -0.821 -2.359 -0.951) 2.673 1.817 ( 0.167 1.181 1.024) 1.573 1.829 ( -0.056 0.129 0.066) 0.155 1.853 ( -0.781 -0.161 -0.526) 0.955 1.860 ( -0.137 -0.556 -0.237) 0.620 1.878 ( -0.263 -0.096 -1.841) 1.862 1.890 ( -0.836 -1.118 -2.211) 2.615 1.920 ( 0.265 0.222 -0.532) 0.634 1.925 ( 0.303 0.110 -0.563) 0.649 1.953 ( -0.229 1.187 0.489) 1.305 1.979 ( -0.080 -1.024 0.540) 1.160 2.027 ( -0.408 0.480 -0.105) 0.638 2.030 ( -0.473 0.348 -0.905) 1.079 2.108 ( -0.059 0.834 -0.214) 0.863 2.121 ( 0.293 -0.301 -0.520) 0.668 2.180 ( -0.477 0.080 -0.150) 0.506 2.190 ( -0.828 -0.599 -0.790) 1.292 2.205 ( 0.200 0.102 -0.581) 0.622 2.211 ( 0.397 -0.352 -0.063) 0.534 2.293 ( 0.523 0.643 -0.448) 0.942 2.306 ( 0.467 -0.410 -0.307) 0.693 2.349 ( 0.384 0.114 -0.460) 0.610 2.354 ( 0.183 -0.254 -0.554) 0.636 2.410 ( -0.297 0.526 0.680) 0.909 2.416 ( 0.333 -0.050 0.507) 0.609 2.465 ( 0.392 0.311 0.386) 0.632 2.475 ( 0.545 -0.353 0.395) 0.760 2.494 ( -0.389 0.857 -0.327) 0.996 2.500 ( -0.485 0.814 -0.152) 0.960 2.530 ( -0.355 0.554 0.047) 0.660 2.546 ( 0.057 -0.189 0.313) 0.370 2.573 ( 0.183 -0.013 -0.581) 0.609 2.584 ( 0.605 -0.526 0.012) 0.802 2.631 ( -0.131 -0.071 -0.156) 0.216 2.635 ( -0.103 -0.298 -0.219) 0.384 2.730 ( 0.556 0.709 1.399) 1.664 2.751 ( 0.377 -1.610 2.155) 2.717 2.783 ( 0.119 0.630 -3.071) 3.137 2.804 ( -0.379 -1.028 -2.494) 2.724 2.852 ( -0.518 0.729 1.006) 1.346 2.866 ( -0.246 0.549 1.494) 1.610 2.886 ( -0.471 0.938 -0.324) 1.098 2.907 ( 0.205 -0.222 -1.208) 1.245 2.932 ( -0.757 0.760 0.159) 1.084 2.943 ( 0.729 -0.592 0.447) 1.040 3.024 ( -0.143 0.415 -0.644) 0.779 3.034 ( 0.459 -0.278 -0.518) 0.746 3.068 ( -0.203 -0.249 -0.269) 0.419 3.084 ( -0.519 -1.519 0.089) 1.607 3.117 ( 0.762 0.986 -0.423) 1.316 3.125 ( 0.859 0.417 -0.432) 1.048 3.168 ( 0.073 1.145 0.780) 1.387 3.196 ( 1.353 -0.549 0.811) 1.670 3.222 ( -0.706 -0.675 -0.346) 1.036 3.245 ( -0.126 -2.547 -0.652) 2.632 3.291 ( -1.156 2.145 2.875) 3.769 3.343 ( -0.814 -2.616 2.045) 3.419 3.392 ( 0.436 1.099 -2.014) 2.335 3.406 ( 0.207 -0.197 -0.626) 0.688 3.693 ( -1.159 1.137 -0.021) 1.624 3.705 ( -0.052 -0.026 -0.112) 0.126 3.745 ( 0.226 0.524 -0.211) 0.609 3.749 ( 0.293 -0.132 -0.112) 0.341 3.796 ( -0.174 0.374 0.082) 0.420 3.812 ( -0.739 0.108 -0.289) 0.801 3.846 ( 0.502 -0.206 -0.786) 0.955 3.878 ( 0.418 -2.273 -1.246) 2.625 3.925 ( -0.261 1.701 -0.152) 1.728 3.950 ( 0.619 -0.487 -0.769) 1.101 4.067 ( -0.068 0.997 0.206) 1.020 4.084 ( 0.145 -0.506 -0.519) 0.739 4.195 ( -0.490 -0.014 0.608) 0.781 4.208 ( -0.142 -1.306 0.203) 1.330 4.278 ( 0.121 0.497 0.179) 0.542 4.282 ( 0.167 0.174 0.106) 0.263 4.314 ( 0.027 -0.075 0.248) 0.261 4.314 ( 0.378 -0.377 0.146) 0.554 4.349 ( -0.208 0.222 0.312) 0.436 4.354 ( -0.248 -0.045 0.011) 0.252 4.440 ( 0.060 0.205 0.423) 0.474 4.444 ( -0.299 0.101 -0.538) 0.623 4.500 ( -0.315 0.746 -0.052) 0.811 4.520 ( 0.477 -0.780 -0.484) 1.034 4.561 ( -0.174 1.468 1.375) 2.019 4.567 ( -0.081 1.105 0.850) 1.397 4.686 ( -1.884 -0.042 2.219) 2.911 4.712 ( -1.465 -2.014 -0.062) 2.491 4.831 ( 0.026 0.324 1.568) 1.601 4.849 ( -0.228 -1.134 0.103) 1.161 4.881 ( -0.040 1.012 0.442) 1.105 4.894 ( 0.166 -0.293 -0.946) 1.004 5.005 ( -0.659 0.066 -0.726) 0.983 5.020 ( 0.289 -1.218 0.024) 1.252 5.237 ( -1.907 0.915 0.485) 2.170 5.267 ( -1.094 -1.949 -0.939) 2.424 5.327 ( 1.848 0.079 -0.100) 1.852 5.330 ( 1.786 -0.127 -1.460) 2.310 5.393 ( -1.123 1.261 0.733) 1.841 5.408 ( -0.896 0.165 0.695) 1.146 5.466 ( -0.671 0.511 -0.550) 1.007 5.467 ( -0.728 0.598 0.252) 0.975 5.490 ( -0.441 0.846 0.034) 0.955 5.515 ( 0.044 -1.105 -0.792) 1.360 5.614 ( -0.158 0.318 -0.331) 0.485 5.618 ( 0.040 -0.273 -0.098) 0.293 5.678 ( 0.272 0.593 -0.467) 0.802 5.696 ( 1.481 -1.054 -0.285) 1.840 5.722 ( -0.377 0.516 0.005) 0.639 5.734 ( -0.790 -0.612 -0.415) 1.082 5.784 ( 1.315 0.959 -0.228) 1.643 5.799 ( 1.785 -0.206 0.358) 1.832 6.115 ( -0.995 1.243 0.728) 1.751 6.147 ( -1.235 -2.074 1.610) 2.902 6.164 ( 0.857 2.975 -1.865) 3.615 6.235 ( 0.355 -2.876 -0.822) 3.012 6.325 ( 0.477 0.518 0.202) 0.732 6.338 ( 0.072 -0.496 -0.098) 0.511 6.795 ( 0.048 2.416 1.983) 3.126 6.843 ( 0.773 -2.030 -0.231) 2.185 11.326 ( -0.268 0.354 -0.808) 0.922 11.336 ( 0.200 -0.611 -0.785) 1.015 11.767 ( -0.715 0.432 3.370) 3.472 11.804 ( -1.961 -3.284 0.354) 3.841 12.055 ( -0.031 4.510 0.458) 4.534 12.138 ( 2.099 -3.607 -2.636) 4.936 12.416 ( -1.620 0.490 0.939) 1.936 12.426 ( -1.590 -0.341 -0.042) 1.627 13.388 ( 0.231 0.180 0.270) 0.398 13.394 ( 0.148 -0.309 -0.165) 0.380 13.416 ( 0.400 0.341 0.125) 0.540 13.422 ( 0.611 -0.216 -0.033) 0.648 13.706 ( -0.174 0.791 0.202) 0.835 13.723 ( 0.320 -0.787 -0.293) 0.898 15.022 ( -0.030 0.485 0.177) 0.517 15.032 ( 0.163 -0.460 -0.250) 0.548 17.172 ( 0.484 1.866 0.026) 1.928 17.206 ( 1.234 -0.943 -1.677) 2.286 17.421 ( -1.564 1.960 1.947) 3.175 17.453 ( -1.297 -0.917 -0.492) 1.663 36.223 ( 0.005 0.074 0.126) 0.146 36.224 ( 0.089 -0.066 0.142) 0.180 36.533 ( -0.179 0.149 0.017) 0.233 36.537 ( -0.092 -0.182 -0.166) 0.263 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.614 ( 0.053 -1.995 6.708) 6.998 0.623 ( 3.649 -2.845 2.778) 5.397 0.666 ( 1.854 2.654 -2.701) 4.216 0.678 ( -0.511 4.969 -2.527) 5.599 0.753 ( 1.300 -0.091 2.038) 2.419 0.797 ( -0.293 1.092 1.067) 1.555 0.834 ( 0.338 2.070 -0.303) 2.119 0.866 ( 0.275 1.967 -3.200) 3.766 0.882 ( 3.923 -6.045 -3.445) 7.988 0.910 ( -3.239 1.879 -0.401) 3.766 0.953 ( -1.245 0.364 -0.881) 1.568 0.964 ( -0.851 -0.589 -0.239) 1.063 0.978 ( -1.006 1.861 1.200) 2.433 0.992 ( 1.157 0.313 -0.501) 1.299 1.008 ( 0.282 -0.968 -0.071) 1.010 1.049 ( 0.585 -1.678 0.347) 1.811 1.078 ( 0.369 1.246 -0.861) 1.559 1.110 ( -1.031 -0.589 -1.974) 2.303 1.271 ( -0.753 -0.326 -2.059) 2.217 1.284 ( -0.550 -1.349 -1.823) 2.333 1.301 ( 0.632 0.700 -0.206) 0.966 1.319 ( 0.151 -1.104 -0.326) 1.161 1.347 ( -1.029 0.681 0.492) 1.329 1.353 ( -1.049 0.026 -0.509) 1.166 1.381 ( -0.277 1.055 -0.921) 1.427 1.391 ( -0.155 1.025 -0.750) 1.279 1.408 ( -0.795 2.028 0.111) 2.181 1.417 ( -1.073 -0.194 -0.442) 1.176 1.434 ( -0.486 0.577 -0.137) 0.767 1.445 ( -1.466 0.789 -0.536) 1.749 1.467 ( -1.260 -0.201 -0.795) 1.503 1.486 ( 0.168 -0.783 -0.779) 1.117 1.495 ( -0.512 -2.541 0.438) 2.629 1.516 ( -0.692 -2.291 -0.337) 2.417 1.548 ( -0.175 0.289 -0.483) 0.590 1.557 ( 0.269 -0.500 1.290) 1.409 1.575 ( -0.046 -0.261 -1.017) 1.051 1.582 ( 0.814 0.454 -0.439) 1.030 1.593 ( -0.158 0.069 -2.450) 2.456 1.609 ( -0.040 -1.312 -0.268) 1.340 1.622 ( -0.724 0.349 -1.506) 1.707 1.626 ( 0.073 0.217 0.172) 0.287 1.635 ( -0.232 -0.746 0.369) 0.864 1.653 ( -0.577 -0.424 -0.448) 0.845 1.664 ( 0.781 1.132 2.865) 3.178 1.673 ( 0.051 -0.070 1.921) 1.923 1.694 ( 0.398 0.594 1.615) 1.766 1.709 ( 0.883 -1.059 0.175) 1.390 1.744 ( -0.522 0.363 2.372) 2.456 1.758 ( -0.844 -0.942 -0.569) 1.387 1.824 ( 0.418 0.731 -0.035) 0.843 1.831 ( 0.251 0.129 1.292) 1.322 1.848 ( -0.521 0.103 -0.981) 1.115 1.855 ( -0.675 -0.275 -0.593) 0.939 1.878 ( 0.529 -0.028 3.129) 3.174 1.888 ( 0.706 -0.391 3.329) 3.425 1.922 ( 0.411 0.617 -0.041) 0.743 1.930 ( 0.437 0.225 0.280) 0.566 1.954 ( -0.110 1.161 0.363) 1.222 1.981 ( -0.253 -1.068 0.532) 1.220 2.013 ( -0.376 0.784 -0.912) 1.261 2.023 ( -0.090 -0.409 -0.219) 0.473 2.109 ( 0.033 0.780 0.457) 0.905 2.123 ( 0.294 -0.336 -0.295) 0.535 2.177 ( -0.032 -0.172 0.682) 0.705 2.181 ( -0.322 -0.415 0.974) 1.107 2.206 ( 0.075 0.259 -0.204) 0.338 2.215 ( 0.213 -0.426 -0.417) 0.633 2.299 ( 0.463 0.369 -0.127) 0.605 2.313 ( 0.651 -0.545 -0.264) 0.889 2.354 ( 0.288 -0.012 0.744) 0.798 2.358 ( 0.144 -0.203 0.474) 0.536 2.415 ( 0.235 0.673 0.243) 0.753 2.425 ( 0.337 -0.182 -0.235) 0.449 2.468 ( -0.004 0.297 -0.479) 0.563 2.472 ( -0.079 0.023 -0.608) 0.614 2.490 ( -0.028 1.333 0.528) 1.434 2.508 ( 0.094 -0.053 1.344) 1.348 2.525 ( -0.225 0.900 0.079) 0.932 2.549 ( -0.166 -0.683 0.252) 0.747 2.574 ( 0.514 0.294 -0.532) 0.796 2.590 ( 0.273 -0.818 -0.190) 0.883 2.629 ( -0.030 -0.037 0.020) 0.052 2.631 ( -0.117 -0.209 -0.000) 0.239 2.745 ( -0.247 0.608 0.070) 0.660 2.754 ( -0.087 -0.134 -1.940) 1.946 2.783 ( 0.718 -0.726 1.628) 1.921 2.789 ( 0.880 -0.715 -0.218) 1.154 2.851 ( -0.799 1.199 0.590) 1.557 2.868 ( -0.863 -0.168 0.187) 0.898 2.883 ( 0.287 1.564 -0.469) 1.657 2.890 ( -0.537 1.023 -0.713) 1.357 2.933 ( 0.309 -0.210 0.595) 0.703 2.954 ( 0.434 -1.415 0.095) 1.483 3.011 ( -0.239 0.405 -0.498) 0.685 3.028 ( -0.075 -1.151 -0.728) 1.364 3.067 ( 0.267 0.035 0.289) 0.395 3.076 ( -0.535 -0.706 0.281) 0.929 3.118 ( 0.333 1.003 -1.195) 1.596 3.129 ( 0.720 0.526 -1.141) 1.448 3.170 ( -0.375 0.527 0.247) 0.693 3.204 ( -0.038 -1.987 -0.797) 2.141 3.220 ( 0.596 0.892 -0.537) 1.200 3.247 ( 0.110 -2.016 0.464) 2.072 3.296 ( -1.437 1.828 1.680) 2.869 3.338 ( -1.377 -1.656 0.287) 2.172 3.379 ( 0.370 0.823 -1.510) 1.759 3.403 ( 0.472 -1.345 -0.638) 1.561 3.678 ( -0.930 1.686 0.383) 1.963 3.702 ( 0.060 -0.447 -0.385) 0.593 3.745 ( 0.167 0.393 -0.520) 0.672 3.750 ( 0.141 -0.402 -0.501) 0.658 3.792 ( 0.020 0.606 -0.173) 0.631 3.814 ( -0.218 -1.176 1.204) 1.697 3.852 ( 0.763 0.978 0.119) 1.246 3.876 ( 0.472 -1.396 -0.539) 1.569 3.924 ( -0.262 1.769 0.596) 1.885 3.954 ( 0.563 -0.549 -0.331) 0.853 4.070 ( -0.023 0.863 0.696) 1.109 4.084 ( 0.282 -0.363 -0.127) 0.477 4.198 ( -0.345 -0.080 1.131) 1.185 4.213 ( 0.223 -1.565 0.700) 1.729 4.280 ( 0.065 0.700 -0.028) 0.704 4.286 ( 0.172 0.340 -0.081) 0.390 4.312 ( -0.045 0.018 -0.512) 0.515 4.316 ( 0.216 -0.600 -0.578) 0.861 4.345 ( -0.440 -0.018 -0.155) 0.467 4.350 ( -0.321 -0.191 0.044) 0.376 4.432 ( -0.402 0.423 -0.647) 0.871 4.439 ( -0.167 -0.092 -0.483) 0.519 4.487 ( -0.543 1.622 -0.997) 1.980 4.522 ( 0.269 -1.343 -0.727) 1.550 4.553 ( -0.716 0.851 -0.976) 1.480 4.556 ( -0.443 0.702 -1.219) 1.475 4.687 ( -1.464 -0.391 2.834) 3.214 4.698 ( -1.107 -1.048 1.364) 2.046 4.842 ( -0.337 0.537 0.945) 1.137 4.853 ( 0.011 -0.349 1.470) 1.511 4.886 ( 0.413 0.227 0.080) 0.478 4.892 ( 0.260 -0.539 -0.220) 0.638 4.994 ( -0.373 1.029 -0.068) 1.097 5.025 ( 0.132 -1.721 0.080) 1.728 5.218 ( -1.040 0.716 1.013) 1.618 5.242 ( -0.360 -1.538 -0.801) 1.771 5.337 ( 0.646 0.541 -1.132) 1.412 5.347 ( 0.773 -0.390 -0.630) 1.071 5.388 ( -0.499 1.202 1.218) 1.782 5.404 ( -0.586 -0.033 1.156) 1.296 5.446 ( -0.689 1.152 -0.621) 1.479 5.457 ( -0.490 -0.215 -0.137) 0.552 5.489 ( -0.068 0.361 0.582) 0.688 5.513 ( 0.372 -1.514 -0.496) 1.636 5.612 ( -0.104 0.889 0.004) 0.895 5.620 ( 0.057 -0.262 0.533) 0.596 5.677 ( 0.302 0.686 -0.345) 0.825 5.704 ( 0.367 -1.962 -0.976) 2.221 5.715 ( -0.269 1.204 -0.239) 1.256 5.736 ( 0.886 -0.773 0.446) 1.257 5.791 ( 0.506 2.297 -1.000) 2.556 5.824 ( 0.504 -0.674 0.453) 0.956 6.106 ( -0.891 1.297 0.582) 1.678 6.143 ( -0.984 -1.644 1.099) 2.209 6.161 ( 0.658 1.968 -1.175) 2.385 6.231 ( 0.335 -3.438 -1.016) 3.601 6.337 ( 0.384 1.538 1.102) 1.930 6.356 ( 0.852 -0.350 1.226) 1.533 6.804 ( -0.348 2.000 0.286) 2.050 6.846 ( 0.544 -1.842 -1.354) 2.350 11.328 ( 0.356 0.604 1.104) 1.308 11.343 ( 0.594 -0.794 0.876) 1.323 11.769 ( -2.035 -0.290 -0.289) 2.076 11.773 ( -2.124 -0.558 0.300) 2.217 12.037 ( -0.127 3.951 -2.797) 4.843 12.117 ( 1.123 -3.599 -5.054) 6.305 12.403 ( -1.333 0.199 1.397) 1.941 12.406 ( -1.252 -0.006 0.841) 1.509 13.394 ( 0.148 -0.041 0.172) 0.231 13.395 ( 0.233 -0.167 -0.103) 0.305 13.422 ( 0.295 0.416 -0.161) 0.535 13.429 ( 0.441 -0.203 -0.436) 0.652 13.707 ( -0.100 0.865 0.333) 0.932 13.726 ( 0.301 -0.897 -0.256) 0.980 15.024 ( -0.015 0.443 0.271) 0.520 15.033 ( 0.213 -0.430 -0.122) 0.495 17.181 ( 0.461 1.708 0.040) 1.769 17.210 ( 1.228 -0.870 -1.451) 2.091 17.428 ( -1.315 0.674 3.450) 3.753 17.448 ( -0.084 -0.892 1.137) 1.448 36.223 ( -0.042 0.127 -0.105) 0.170 36.225 ( -0.008 -0.109 -0.120) 0.163 36.532 ( -0.110 0.156 0.249) 0.313 36.536 ( -0.005 -0.164 0.085) 0.185 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.576 ( -6.792 1.219 -0.873) 6.956 0.605 ( -4.206 0.320 -2.057) 4.693 0.640 ( -3.988 2.812 -6.596) 8.205 0.717 ( 2.836 0.938 0.469) 3.024 0.761 ( 2.393 -0.212 -2.318) 3.339 0.787 ( -1.459 0.655 1.249) 2.029 0.817 ( -0.892 -2.256 -6.084) 6.550 0.841 ( 0.286 -5.941 -5.338) 7.992 0.868 ( -0.491 3.524 2.046) 4.105 0.888 ( 0.747 1.623 0.775) 1.947 0.943 ( -0.111 1.619 1.289) 2.073 0.962 ( 1.261 -1.896 1.123) 2.539 0.979 ( 0.624 0.762 1.411) 1.721 1.003 ( 0.367 0.489 0.669) 0.907 1.019 ( 0.157 0.895 -0.242) 0.940 1.049 ( -0.590 -1.637 -0.163) 1.747 1.080 ( 0.957 0.059 -0.294) 1.002 1.092 ( 0.197 -0.377 -0.865) 0.964 1.237 ( -1.299 1.031 -0.792) 1.838 1.257 ( -1.175 -0.160 -1.155) 1.655 1.306 ( 0.134 0.037 -0.333) 0.360 1.311 ( -0.184 -0.152 -1.546) 1.564 1.328 ( 0.170 1.154 -0.935) 1.495 1.345 ( -0.037 -0.097 -0.399) 0.412 1.365 ( -0.184 0.660 -1.112) 1.306 1.384 ( -0.570 0.373 -2.163) 2.267 1.390 ( 0.540 0.087 -0.114) 0.558 1.404 ( -0.265 1.282 0.104) 1.313 1.410 ( -0.193 -0.300 -2.072) 2.102 1.433 ( -0.672 -1.160 -0.261) 1.366 1.451 ( -0.205 0.578 0.719) 0.945 1.477 ( -0.547 -0.749 -0.557) 1.082 1.489 ( 0.024 -1.131 -0.735) 1.349 1.506 ( -0.080 0.208 0.256) 0.340 1.526 ( 0.301 0.298 -2.097) 2.139 1.554 ( -0.591 0.566 -0.931) 1.239 1.561 ( -0.911 -1.226 -2.579) 2.997 1.578 ( -0.773 2.118 0.067) 2.256 1.579 ( 0.207 -0.832 -0.059) 0.859 1.602 ( 1.061 -0.795 -0.775) 1.536 1.607 ( 0.037 -1.411 0.464) 1.485 1.633 ( -0.525 -2.024 0.639) 2.186 1.640 ( -0.162 -0.111 0.796) 0.820 1.645 ( 0.118 -0.903 0.001) 0.911 1.672 ( 0.042 0.725 -0.904) 1.160 1.684 ( -0.153 0.190 0.190) 0.309 1.706 ( -0.766 0.295 0.252) 0.859 1.721 ( 0.143 -1.168 1.167) 1.657 1.750 ( -0.067 0.205 0.962) 0.986 1.767 ( 0.047 -0.667 1.508) 1.649 1.834 ( 0.589 0.853 -0.049) 1.038 1.840 ( -0.181 0.059 0.560) 0.592 1.863 ( 0.934 0.396 1.262) 1.619 1.865 ( 0.522 0.244 1.828) 1.917 1.910 ( 0.426 0.654 1.142) 1.383 1.921 ( -0.126 0.205 0.580) 0.627 1.932 ( 0.538 0.153 0.599) 0.819 1.941 ( 0.517 -0.319 0.964) 1.139 1.976 ( 0.382 0.594 3.279) 3.354 1.986 ( -0.088 -0.246 1.209) 1.237 2.004 ( 0.280 1.028 -0.295) 1.106 2.025 ( 0.440 -0.897 0.461) 1.101 2.119 ( 0.332 0.491 0.891) 1.070 2.127 ( 0.309 -0.000 0.445) 0.542 2.188 ( 0.194 -0.117 0.401) 0.461 2.194 ( 0.058 -0.596 1.384) 1.508 2.207 ( 0.247 0.082 0.712) 0.758 2.213 ( 0.197 -0.319 0.105) 0.390 2.304 ( 0.074 0.342 0.510) 0.618 2.319 ( 0.224 -0.637 0.239) 0.717 2.364 ( 0.082 0.327 0.549) 0.644 2.371 ( 0.378 -0.396 1.043) 1.178 2.411 ( -0.498 0.308 -0.643) 0.870 2.414 ( -0.472 0.121 -1.465) 1.544 2.464 ( -0.079 0.278 -0.252) 0.383 2.472 ( -0.061 -0.344 0.258) 0.434 2.495 ( -0.027 1.826 0.267) 1.846 2.519 ( 0.209 0.050 0.421) 0.473 2.527 ( 0.113 0.964 0.461) 1.075 2.545 ( -0.392 -1.204 -0.037) 1.267 2.578 ( 0.430 0.043 -0.151) 0.458 2.588 ( -0.348 -0.532 -0.175) 0.660 2.630 ( 0.153 -0.053 0.100) 0.190 2.632 ( -0.005 -0.206 0.203) 0.289 2.730 ( -0.693 0.400 -0.785) 1.121 2.736 ( -0.258 -0.236 -1.231) 1.280 2.812 ( 0.891 -0.323 1.352) 1.651 2.817 ( 1.140 -0.394 0.842) 1.471 2.837 ( -0.583 1.028 -0.391) 1.245 2.842 ( -0.640 0.481 -1.560) 1.753 2.882 ( -0.067 0.853 0.185) 0.875 2.891 ( 0.456 1.510 0.032) 1.577 2.943 ( 0.009 -0.863 0.518) 1.007 2.961 ( 0.101 -1.238 0.797) 1.476 3.023 ( 1.151 -0.050 1.129) 1.613 3.032 ( 0.838 -0.953 0.384) 1.326 3.074 ( -0.294 0.096 0.663) 0.731 3.079 ( 0.219 -0.264 1.094) 1.147 3.106 ( -0.075 0.678 -1.648) 1.783 3.124 ( 0.399 -0.225 -1.807) 1.864 3.165 ( -0.032 0.539 -1.082) 1.209 3.192 ( -0.508 -1.344 -1.068) 1.790 3.211 ( -0.437 1.536 -1.525) 2.209 3.249 ( -0.169 -2.133 0.274) 2.157 3.274 ( -1.619 1.678 -0.278) 2.349 3.317 ( -0.491 -1.895 -0.786) 2.110 3.378 ( 0.447 0.856 -0.268) 1.002 3.408 ( 0.562 -1.902 -0.349) 2.013 3.673 ( -0.250 2.251 0.567) 2.335 3.702 ( 0.497 -0.110 -0.244) 0.564 3.741 ( 0.035 0.200 -0.545) 0.582 3.744 ( -0.085 -0.383 -0.703) 0.805 3.794 ( 0.264 0.865 -0.046) 0.906 3.818 ( -0.165 -1.158 0.230) 1.192 3.872 ( 0.532 0.352 1.378) 1.518 3.881 ( 0.159 -0.799 0.418) 0.916 3.927 ( -0.286 1.986 0.912) 2.204 3.959 ( 0.301 -0.569 -0.064) 0.647 4.077 ( -0.014 0.868 0.484) 0.994 4.089 ( 0.324 -0.174 -0.101) 0.382 4.206 ( -0.203 0.217 1.632) 1.659 4.230 ( 0.505 -2.198 1.630) 2.783 4.277 ( -0.191 0.981 -0.482) 1.109 4.285 ( 0.178 0.360 -0.538) 0.672 4.304 ( -0.143 -0.019 -0.696) 0.710 4.308 ( -0.088 -0.796 -1.404) 1.617 4.339 ( -0.077 0.141 0.100) 0.189 4.346 ( -0.138 -0.422 0.107) 0.457 4.415 ( -0.491 0.292 -1.361) 1.476 4.425 ( 0.029 -0.581 -2.299) 2.372 4.470 ( -0.634 2.456 -0.181) 2.543 4.507 ( -0.146 -1.006 -1.702) 1.982 4.544 ( 0.140 0.125 -0.365) 0.411 4.545 ( 0.011 0.106 0.222) 0.246 4.682 ( -1.643 0.158 1.212) 2.047 4.694 ( -0.522 -0.853 0.161) 1.013 4.850 ( -0.136 1.458 1.202) 1.894 4.864 ( -0.742 0.714 1.653) 1.947 4.895 ( 0.402 -0.977 0.147) 1.067 4.902 ( 0.309 -1.456 1.437) 2.069 4.988 ( -0.124 1.217 -0.328) 1.266 5.022 ( -0.217 -1.628 -0.519) 1.723 5.225 ( 0.094 0.647 1.510) 1.646 5.247 ( 1.204 -1.366 0.183) 1.830 5.334 ( 0.144 0.324 -0.903) 0.970 5.343 ( 0.317 -0.342 -1.228) 1.313 5.398 ( -0.054 0.878 1.571) 1.800 5.410 ( -0.216 -0.119 1.216) 1.241 5.433 ( -0.002 1.332 -0.933) 1.626 5.451 ( 0.010 -0.409 -0.531) 0.670 5.498 ( -0.022 0.310 1.110) 1.153 5.517 ( 0.344 -1.419 0.086) 1.462 5.612 ( 0.166 0.638 0.114) 0.669 5.623 ( -0.260 -0.445 0.087) 0.523 5.682 ( 0.384 0.772 0.033) 0.863 5.701 ( 0.245 -1.015 -0.989) 1.438 5.714 ( 0.263 1.301 0.359) 1.375 5.744 ( -0.330 -1.450 -0.593) 1.601 5.793 ( 0.866 2.264 0.166) 2.430 5.823 ( -0.534 -0.306 -0.398) 0.733 6.101 ( -0.313 1.537 0.612) 1.683 6.139 ( -0.347 -0.138 0.298) 0.477 6.162 ( 0.171 0.239 -0.045) 0.298 6.228 ( 0.481 -3.481 -0.933) 3.636 6.356 ( 0.294 1.647 1.465) 2.223 6.376 ( -0.159 -0.343 1.383) 1.434 6.789 ( -1.223 2.215 -0.598) 2.600 6.835 ( 0.179 -2.033 -1.879) 2.774 11.356 ( 0.692 0.490 2.727) 2.856 11.368 ( 0.465 -0.634 2.213) 2.349 11.712 ( -1.838 0.507 -3.903) 4.344 11.720 ( -2.558 -0.173 -3.184) 4.088 12.016 ( 0.197 3.748 -1.736) 4.136 12.098 ( 2.312 -3.986 -4.123) 6.184 12.401 ( -0.564 0.163 1.076) 1.226 12.404 ( -0.102 -0.105 0.946) 0.957 13.396 ( -0.163 0.029 0.193) 0.254 13.398 ( 0.136 -0.205 0.074) 0.257 13.421 ( -0.091 0.368 -0.440) 0.581 13.427 ( -0.006 -0.164 -0.733) 0.751 13.709 ( -0.120 0.800 0.426) 0.914 13.727 ( 0.154 -0.867 -0.267) 0.920 15.026 ( -0.125 0.463 0.304) 0.568 15.035 ( 0.151 -0.448 -0.050) 0.475 17.185 ( 0.006 1.600 0.037) 1.601 17.214 ( 0.903 -1.003 -1.322) 1.889 17.437 ( -1.813 1.434 3.435) 4.140 17.470 ( 0.958 -1.555 2.093) 2.777 36.220 ( -0.059 0.114 -0.196) 0.234 36.222 ( -0.084 -0.084 -0.268) 0.294 36.534 ( -0.042 0.184 0.350) 0.398 36.538 ( 0.099 -0.181 0.212) 0.296 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.415 ( -8.485 4.685 -3.617) 10.346 0.473 ( -6.613 9.801 -1.898) 11.975 0.534 ( -2.597 -6.398 -0.294) 6.911 0.689 ( -2.494 -4.472 -4.424) 6.767 0.752 ( 1.745 0.160 -1.879) 2.569 0.771 ( -5.324 8.374 4.364) 10.840 0.831 ( 2.216 -4.561 -0.619) 5.108 0.842 ( 1.886 -0.678 1.972) 2.812 0.877 ( 0.238 0.075 -0.473) 0.534 0.908 ( 0.641 0.178 0.471) 0.816 0.941 ( 0.838 -0.476 -1.147) 1.499 0.969 ( -2.008 -1.823 -0.702) 2.802 1.008 ( 0.438 -0.681 2.476) 2.605 1.009 ( 0.169 0.039 -1.251) 1.263 1.029 ( 0.774 0.650 0.926) 1.371 1.037 ( -0.194 -0.462 -0.354) 0.613 1.088 ( 0.429 0.436 -0.708) 0.935 1.098 ( 1.199 -0.617 -0.379) 1.401 1.215 ( -1.474 1.556 0.188) 2.151 1.224 ( -1.704 0.628 0.190) 1.826 1.290 ( -0.100 0.724 -0.679) 0.997 1.309 ( 0.387 -1.051 -0.924) 1.452 1.329 ( 0.755 1.668 -0.614) 1.931 1.344 ( 0.555 0.287 -0.012) 0.625 1.355 ( 0.333 -0.346 -1.561) 1.633 1.371 ( 1.177 -1.246 -0.696) 1.850 1.396 ( 0.314 0.861 -1.188) 1.501 1.403 ( 1.201 0.159 -0.766) 1.433 1.412 ( 0.809 0.103 0.224) 0.846 1.419 ( 0.486 -1.096 0.194) 1.214 1.473 ( 0.850 0.714 1.939) 2.234 1.479 ( -0.087 1.114 0.325) 1.164 1.483 ( 0.044 1.064 0.166) 1.078 1.509 ( 0.440 1.767 0.193) 1.831 1.519 ( -1.007 -2.136 -0.342) 2.386 1.532 ( 1.143 -1.103 -0.760) 1.761 1.540 ( 0.080 -0.123 -1.107) 1.117 1.568 ( -0.056 -2.201 -1.828) 2.862 1.587 ( 0.689 1.549 0.191) 1.706 1.599 ( -0.376 0.972 0.155) 1.053 1.618 ( -0.120 -1.681 0.352) 1.722 1.635 ( 0.108 -0.151 0.016) 0.186 1.645 ( 0.197 -0.936 0.732) 1.205 1.656 ( 0.861 -0.996 0.549) 1.427 1.668 ( 0.329 -0.070 -0.525) 0.623 1.675 ( -0.208 -0.465 -0.534) 0.738 1.707 ( -0.531 0.410 1.808) 1.928 1.731 ( -0.475 -0.981 1.210) 1.629 1.760 ( 0.194 -0.414 0.683) 0.822 1.776 ( 0.377 -0.476 0.006) 0.607 1.844 ( 0.357 0.842 0.836) 1.240 1.847 ( 0.134 -0.135 0.664) 0.691 1.870 ( 0.189 0.462 -1.611) 1.687 1.871 ( 0.046 0.432 -1.359) 1.427 1.916 ( -0.332 0.758 -0.091) 0.833 1.925 ( 0.105 0.659 0.650) 0.931 1.939 ( 0.240 0.140 0.002) 0.278 1.950 ( 0.378 -0.621 -0.533) 0.901 1.996 ( -0.198 0.108 1.257) 1.277 2.004 ( -0.020 -0.527 1.764) 1.841 2.021 ( 0.979 1.186 0.486) 1.613 2.041 ( 0.635 -0.503 0.370) 0.891 2.131 ( 0.041 0.374 0.362) 0.522 2.137 ( 0.013 -0.001 0.474) 0.474 2.189 ( -0.085 0.201 0.151) 0.265 2.199 ( 0.051 -0.710 -0.017) 0.712 2.224 ( 0.585 -0.013 0.644) 0.870 2.229 ( 0.592 -0.395 0.834) 1.097 2.313 ( -0.056 0.460 1.037) 1.136 2.327 ( 0.003 -0.553 0.756) 0.937 2.365 ( -0.432 0.800 -0.088) 0.914 2.381 ( 0.175 -0.730 -0.057) 0.753 2.394 ( -0.310 0.268 -0.747) 0.853 2.398 ( -0.511 0.073 0.060) 0.519 2.461 ( -0.186 0.393 0.233) 0.493 2.472 ( -0.077 -0.444 0.006) 0.450 2.496 ( 0.105 1.850 -0.027) 1.853 2.524 ( 0.505 0.168 -0.380) 0.654 2.535 ( 0.160 0.358 0.399) 0.560 2.539 ( -0.212 -0.646 0.224) 0.716 2.572 ( -0.886 0.337 -0.285) 0.990 2.585 ( -0.183 -0.720 0.353) 0.823 2.636 ( 0.307 -0.181 0.207) 0.412 2.637 ( 0.455 -0.189 0.238) 0.547 2.714 ( -0.601 0.339 -0.304) 0.754 2.722 ( -0.474 -0.481 -0.348) 0.760 2.812 ( -0.370 0.985 -0.541) 1.183 2.821 ( -0.183 0.347 -0.550) 0.676 2.836 ( 1.108 0.365 -0.120) 1.173 2.860 ( 1.795 -0.994 -0.006) 2.052 2.881 ( -0.193 1.296 0.069) 1.312 2.900 ( 0.647 1.019 -0.142) 1.215 2.945 ( -0.676 -0.833 0.815) 1.347 2.963 ( -0.650 -1.328 -0.079) 1.481 3.047 ( 0.317 0.449 1.191) 1.312 3.063 ( 0.550 -0.823 1.459) 1.763 3.077 ( -0.346 1.185 -0.435) 1.309 3.082 ( -0.497 0.024 -0.578) 0.763 3.095 ( -0.211 -0.401 1.531) 1.597 3.104 ( 0.011 -1.201 -2.076) 2.398 3.136 ( -0.702 0.839 -2.312) 2.558 3.153 ( -1.049 -0.606 -3.061) 3.292 3.213 ( 0.705 1.100 1.333) 1.866 3.253 ( 0.924 -2.571 -0.525) 2.783 3.258 ( -0.673 2.173 0.676) 2.373 3.310 ( 0.186 -2.557 -0.336) 2.585 3.384 ( 0.473 0.961 -0.098) 1.075 3.412 ( 0.420 -1.604 -0.509) 1.735 3.680 ( 0.410 2.494 0.599) 2.597 3.716 ( 1.266 0.235 0.164) 1.298 3.736 ( -0.062 -0.048 -0.527) 0.532 3.737 ( 0.003 0.174 -0.188) 0.256 3.799 ( 0.304 0.943 0.040) 0.991 3.819 ( 0.501 -0.462 0.016) 0.681 3.883 ( -0.267 -0.578 0.270) 0.691 3.888 ( 0.035 -0.688 0.567) 0.892 3.933 ( -0.379 2.090 1.209) 2.444 3.961 ( -0.006 -0.337 -0.168) 0.376 4.076 ( -0.349 1.018 -0.113) 1.082 4.090 ( 0.200 -0.114 -0.564) 0.609 4.220 ( -0.192 0.632 1.410) 1.557 4.251 ( 0.063 -2.672 0.598) 2.739 4.269 ( -0.124 1.003 -0.360) 1.073 4.281 ( 0.164 0.048 -0.589) 0.613 4.290 ( -0.158 -0.136 -1.335) 1.351 4.301 ( 0.473 -0.723 -0.578) 1.040 4.344 ( 0.088 0.198 0.691) 0.724 4.351 ( 0.079 -0.300 0.682) 0.749 4.397 ( 0.090 0.475 -0.899) 1.021 4.404 ( 0.473 -0.545 -1.610) 1.765 4.465 ( -0.469 1.782 0.828) 2.020 4.496 ( 0.175 -0.974 -0.641) 1.179 4.544 ( -0.038 0.448 -0.055) 0.453 4.552 ( 0.102 -0.169 0.517) 0.553 4.671 ( -0.592 0.728 0.791) 1.228 4.688 ( 0.134 -0.567 0.141) 0.600 4.845 ( -1.002 1.605 0.234) 1.907 4.871 ( -0.682 0.021 1.246) 1.420 4.906 ( 0.341 -0.737 1.212) 1.459 4.919 ( -0.115 -1.207 1.235) 1.731 4.984 ( 0.007 0.705 -0.550) 0.894 5.013 ( -0.111 -1.318 -0.639) 1.469 5.241 ( 0.473 1.047 0.405) 1.218 5.272 ( 1.408 -1.771 -0.186) 2.270 5.323 ( -0.122 1.174 -0.609) 1.329 5.343 ( 0.768 -0.664 -1.013) 1.434 5.412 ( 0.089 0.546 1.262) 1.378 5.421 ( 0.080 0.356 0.293) 0.468 5.428 ( 0.515 0.245 -0.165) 0.594 5.445 ( 0.293 -0.748 -1.250) 1.486 5.506 ( -0.278 0.818 0.940) 1.277 5.522 ( 0.040 -0.815 0.228) 0.847 5.616 ( -0.121 0.034 -0.147) 0.193 5.623 ( 0.712 -0.649 0.418) 1.050 5.685 ( -0.063 0.389 -0.015) 0.394 5.692 ( -0.259 -0.397 -0.580) 0.750 5.720 ( -0.752 0.896 -1.154) 1.643 5.729 ( 0.706 0.218 0.062) 0.741 5.795 ( -1.489 1.355 -0.635) 2.111 5.822 ( 0.752 -1.051 0.607) 1.427 6.111 ( 0.449 1.769 0.966) 2.065 6.139 ( 0.269 1.245 0.085) 1.277 6.164 ( -0.089 -0.447 0.370) 0.587 6.227 ( 0.525 -3.063 -0.932) 3.245 6.368 ( -0.744 0.485 0.721) 1.144 6.376 ( -0.659 -0.141 0.761) 1.016 6.762 ( -1.701 2.919 0.299) 3.391 6.819 ( -0.022 -2.444 -1.292) 2.764 11.391 ( -0.186 0.103 1.651) 1.665 11.394 ( 0.273 -0.090 2.253) 2.272 11.658 ( -0.267 0.657 -2.250) 2.359 11.663 ( -0.126 0.343 -2.297) 2.325 11.998 ( -0.910 4.556 -0.955) 4.743 12.097 ( 1.780 -4.845 -3.924) 6.484 12.406 ( 0.145 0.576 0.729) 0.940 12.419 ( 0.837 -0.581 0.697) 1.234 13.393 ( -0.433 0.316 0.247) 0.590 13.401 ( -0.068 -0.380 0.231) 0.450 13.413 ( -0.343 0.208 -0.394) 0.563 13.417 ( -0.319 -0.128 -0.633) 0.720 13.711 ( -0.204 0.655 0.394) 0.791 13.726 ( 0.045 -0.728 -0.312) 0.793 15.025 ( -0.225 0.528 0.257) 0.629 15.036 ( 0.055 -0.493 -0.092) 0.504 17.181 ( -0.515 1.640 -0.040) 1.719 17.212 ( 0.497 -1.182 -1.383) 1.886 17.444 ( -0.781 3.934 2.435) 4.692 17.521 ( 2.412 -3.516 2.773) 5.087 36.218 ( -0.032 0.051 -0.058) 0.084 36.219 ( -0.061 -0.014 -0.154) 0.166 36.537 ( -0.024 0.236 0.250) 0.345 36.542 ( 0.125 -0.221 0.101) 0.273 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.349 ( -4.190 9.143 8.263) 13.017 0.401 ( -4.192 10.994 7.009) 13.696 0.543 ( -1.607 -7.841 6.657) 10.411 0.648 ( -0.498 -6.703 1.956) 7.000 0.721 ( -5.382 9.822 7.142) 13.283 0.771 ( 2.491 0.791 -2.751) 3.794 0.820 ( -1.195 2.776 -3.466) 4.599 0.856 ( 1.894 -2.318 -1.842) 3.515 0.882 ( -0.073 -2.686 0.512) 2.735 0.936 ( 1.012 0.388 0.610) 1.244 0.946 ( -1.014 -2.841 0.776) 3.115 0.955 ( -0.089 -1.767 0.363) 1.807 0.995 ( 0.734 -0.943 -0.012) 1.195 1.011 ( 0.251 -0.633 -1.344) 1.506 1.031 ( 0.153 1.095 -1.819) 2.128 1.040 ( -0.182 -0.362 0.160) 0.436 1.084 ( 0.419 0.594 -1.453) 1.624 1.102 ( 0.385 -0.853 -2.180) 2.372 1.201 ( -0.745 0.628 1.512) 1.799 1.212 ( -1.207 -0.233 1.878) 2.244 1.291 ( 0.270 0.595 0.168) 0.674 1.306 ( 0.768 -0.848 -1.127) 1.606 1.345 ( 0.494 1.930 1.369) 2.418 1.355 ( 1.055 1.280 1.008) 1.941 1.373 ( 0.927 -0.318 1.653) 1.922 1.387 ( 1.175 -1.339 -0.215) 1.794 1.401 ( 1.360 1.300 -0.460) 1.937 1.412 ( 0.025 0.920 0.576) 1.086 1.419 ( -0.225 0.448 -0.019) 0.502 1.436 ( 1.016 -0.560 0.402) 1.227 1.486 ( 0.152 0.035 -0.145) 0.213 1.493 ( 1.566 0.523 0.580) 1.750 1.500 ( -0.244 -0.891 0.410) 1.011 1.507 ( 0.465 -0.114 1.413) 1.492 1.525 ( -0.543 -0.379 -0.565) 0.871 1.534 ( 0.743 -1.478 -1.325) 2.120 1.553 ( 1.148 -0.789 2.073) 2.498 1.561 ( 0.150 -1.443 0.018) 1.450 1.595 ( 1.663 3.420 -1.700) 4.165 1.599 ( -0.250 -0.494 0.811) 0.982 1.610 ( -0.817 -0.906 -0.121) 1.226 1.631 ( -0.857 0.650 0.620) 1.241 1.651 ( 0.438 1.372 -0.088) 1.443 1.664 ( -0.384 -1.497 -0.590) 1.654 1.667 ( -0.141 -0.655 -0.229) 0.708 1.687 ( 0.878 -1.687 1.103) 2.199 1.708 ( -0.747 0.420 0.265) 0.897 1.728 ( -0.606 -0.768 0.317) 1.028 1.766 ( 0.326 1.054 -0.180) 1.118 1.792 ( 1.602 -1.432 -0.234) 2.161 1.838 ( -0.493 -0.272 -2.245) 2.315 1.848 ( -0.901 -0.722 -0.615) 1.308 1.865 ( 0.631 0.830 0.719) 1.266 1.868 ( 0.472 0.404 0.820) 1.029 1.907 ( -0.459 0.849 -0.206) 0.987 1.927 ( -0.336 -0.926 0.078) 0.988 1.941 ( 0.303 0.911 -0.137) 0.970 1.952 ( 0.316 -0.151 -0.562) 0.662 1.990 ( -0.707 0.346 -1.623) 1.804 2.006 ( -0.835 -1.053 -0.902) 1.618 2.034 ( 0.745 0.993 -0.464) 1.325 2.047 ( 0.377 0.066 -0.497) 0.627 2.124 ( -0.218 0.397 -0.811) 0.929 2.133 ( -0.288 -0.175 -0.470) 0.578 2.189 ( -0.148 0.207 0.147) 0.294 2.200 ( 0.189 -0.765 -0.203) 0.814 2.230 ( 0.273 0.222 -0.877) 0.945 2.236 ( 0.190 -0.324 -0.798) 0.882 2.313 ( -0.432 0.459 -0.530) 0.824 2.324 ( -0.559 -0.341 -0.583) 0.877 2.357 ( -0.451 1.021 0.296) 1.155 2.380 ( -0.094 -0.984 -0.579) 1.145 2.392 ( -0.081 0.341 0.637) 0.727 2.396 ( -0.087 0.057 0.735) 0.742 2.462 ( -0.157 0.135 0.279) 0.348 2.469 ( -0.002 -0.222 -0.573) 0.614 2.498 ( 0.091 1.714 0.009) 1.717 2.527 ( 0.101 -1.028 -0.389) 1.104 2.536 ( 0.288 0.820 -0.379) 0.948 2.544 ( -0.247 0.168 0.546) 0.623 2.560 ( -0.516 0.949 0.843) 1.370 2.584 ( -0.133 -1.011 0.140) 1.029 2.640 ( 0.134 -0.113 -0.371) 0.410 2.643 ( 0.119 -0.289 -0.296) 0.431 2.706 ( -0.267 0.217 0.204) 0.400 2.716 ( -0.272 -0.881 0.547) 1.072 2.809 ( 0.040 0.955 0.461) 1.061 2.824 ( 0.133 0.194 1.065) 1.090 2.847 ( 0.833 0.608 -0.674) 1.232 2.867 ( 0.005 -0.912 -0.770) 1.194 2.895 ( 1.748 1.129 -0.298) 2.102 2.907 ( 0.816 1.740 -0.916) 2.129 2.935 ( -0.883 -1.814 0.129) 2.021 2.944 ( -1.021 -0.925 -0.455) 1.451 3.035 ( -0.656 -0.015 -1.853) 1.966 3.040 ( -0.464 -0.256 -1.809) 1.885 3.068 ( -0.202 0.553 -0.116) 0.600 3.085 ( -0.198 -0.598 0.364) 0.727 3.099 ( 0.341 0.766 -0.480) 0.966 3.119 ( -0.177 -0.606 -1.213) 1.367 3.123 ( 0.045 0.284 3.156) 3.169 3.134 ( 0.455 0.069 1.848) 1.904 3.237 ( 0.193 0.371 0.969) 1.056 3.262 ( 0.404 0.936 0.579) 1.173 3.264 ( 0.358 -1.359 0.438) 1.472 3.314 ( 0.335 -2.770 0.407) 2.820 3.391 ( 0.699 1.018 -0.338) 1.280 3.411 ( 0.240 -0.768 -0.644) 1.030 3.694 ( 0.662 2.191 0.180) 2.295 3.727 ( 0.037 -0.531 -0.452) 0.699 3.736 ( 0.115 0.605 0.150) 0.634 3.742 ( 0.678 0.306 -0.343) 0.819 3.802 ( 0.328 1.366 -0.506) 1.493 3.848 ( 2.559 -2.448 -0.143) 3.545 3.874 ( -0.483 -0.345 -0.738) 0.947 3.884 ( -0.630 -0.992 -0.476) 1.269 3.937 ( -0.247 1.816 0.903) 2.043 3.956 ( 0.011 0.162 -0.811) 0.827 4.067 ( -0.515 1.466 0.062) 1.555 4.088 ( 0.438 -0.255 -0.721) 0.881 4.219 ( -0.627 0.306 -0.312) 0.764 4.238 ( -0.840 -2.123 -1.224) 2.590 4.269 ( 0.117 0.878 0.350) 0.953 4.281 ( 0.308 0.184 -0.534) 0.643 4.286 ( 0.297 -0.275 0.449) 0.604 4.302 ( 0.339 -1.311 -0.511) 1.447 4.350 ( -0.117 0.290 0.400) 0.507 4.354 ( -0.017 -0.020 0.247) 0.249 4.411 ( 1.151 0.644 0.944) 1.622 4.419 ( 1.192 -0.380 0.983) 1.591 4.470 ( -0.308 1.932 1.513) 2.473 4.505 ( 0.915 -0.824 0.892) 1.521 4.539 ( -0.226 0.652 -0.412) 0.804 4.552 ( -0.293 -0.451 -0.204) 0.574 4.686 ( 0.258 0.898 2.509) 2.677 4.709 ( 0.957 -0.599 1.618) 1.973 4.832 ( -0.853 1.129 0.254) 1.437 4.864 ( -0.610 -1.236 -0.371) 1.428 4.910 ( -0.952 -0.026 -0.377) 1.024 4.917 ( -0.610 -0.663 -0.465) 1.014 4.989 ( 0.953 0.319 1.064) 1.464 5.012 ( 0.006 -1.073 0.853) 1.371 5.242 ( 0.252 1.361 -1.098) 1.767 5.273 ( 0.106 -1.374 -1.138) 1.788 5.329 ( 0.816 0.410 -0.283) 0.956 5.335 ( -0.593 0.005 -1.007) 1.169 5.416 ( 0.030 0.190 -0.584) 0.615 5.420 ( -0.259 0.137 -1.175) 1.211 5.439 ( 0.967 -0.405 1.104) 1.523 5.453 ( 1.265 -0.787 0.281) 1.516 5.508 ( -0.233 1.582 0.390) 1.646 5.524 ( 0.330 -0.081 -0.132) 0.364 5.621 ( 0.456 0.632 0.347) 0.853 5.637 ( 0.115 -1.000 0.142) 1.017 5.680 ( -0.395 -0.015 -0.018) 0.396 5.684 ( -0.372 -0.402 -0.161) 0.571 5.701 ( -0.188 1.825 -0.479) 1.896 5.732 ( 0.229 -0.855 -1.441) 1.691 5.761 ( -1.495 3.213 0.015) 3.544 5.827 ( -1.005 -2.761 0.336) 2.957 6.123 ( 0.134 1.587 0.257) 1.613 6.152 ( 0.602 1.196 0.628) 1.479 6.166 ( 0.146 0.164 -0.314) 0.383 6.228 ( 0.632 -2.495 -0.459) 2.615 6.346 ( -1.150 0.827 -0.956) 1.708 6.372 ( -0.970 -1.575 0.344) 1.881 6.751 ( -1.072 3.332 2.277) 4.176 6.815 ( 0.372 -2.637 0.007) 2.663 11.380 ( -0.906 0.459 -1.655) 1.941 11.392 ( -0.936 -0.576 -1.687) 2.013 11.679 ( 1.351 1.910 3.936) 4.578 11.718 ( 4.074 -1.595 7.320) 8.528 11.984 ( 1.097 4.352 -0.199) 4.493 12.066 ( -0.073 -3.944 -4.668) 6.111 12.420 ( 0.402 0.925 1.056) 1.461 12.439 ( 0.784 -0.762 0.533) 1.216 13.387 ( -0.425 0.516 0.060) 0.671 13.399 ( -0.234 -0.562 -0.125) 0.622 13.407 ( -0.194 0.114 0.233) 0.324 13.409 ( -0.128 -0.132 0.084) 0.202 13.710 ( -0.248 0.594 0.254) 0.692 13.723 ( 0.089 -0.613 -0.355) 0.714 15.024 ( -0.212 0.572 0.142) 0.626 15.035 ( 0.013 -0.514 -0.224) 0.561 17.171 ( -0.517 1.728 -0.018) 1.804 17.206 ( 0.561 -1.325 -1.442) 2.037 17.456 ( 0.359 5.918 -0.028) 5.929 17.572 ( 0.967 -5.980 -0.901) 6.124 36.218 ( 0.011 0.024 0.095) 0.098 36.218 ( -0.003 -0.004 0.163) 0.163 36.538 ( -0.039 0.222 0.081) 0.239 36.543 ( 0.058 -0.240 -0.139) 0.283 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.541 ( -1.419 0.000 -6.637) 6.787 0.541 ( 1.419 0.000 6.637) 6.787 0.671 ( -0.829 0.000 -3.626) 3.720 0.671 ( 0.829 0.000 3.626) 3.720 0.759 ( 0.472 0.000 -0.625) 0.783 0.759 ( -0.472 0.000 0.625) 0.783 0.827 ( -4.118 0.000 -0.429) 4.141 0.827 ( 4.118 0.000 0.429) 4.141 0.890 ( 1.569 0.000 -1.060) 1.893 0.890 ( -1.569 0.000 1.060) 1.893 0.990 ( -0.012 0.000 -1.696) 1.696 0.990 ( 0.012 0.000 1.696) 1.696 1.008 ( 1.835 0.000 -2.105) 2.792 1.008 ( -1.835 0.000 2.105) 2.792 1.020 ( 2.540 0.000 -1.345) 2.874 1.020 ( -2.540 0.000 1.345) 2.874 1.064 ( 1.639 0.000 -3.710) 4.056 1.064 ( -1.639 0.000 3.710) 4.056 1.294 ( -0.747 0.000 -2.104) 2.233 1.294 ( 0.747 0.000 2.104) 2.233 1.306 ( -0.110 0.000 -2.140) 2.143 1.306 ( 0.110 0.000 2.140) 2.143 1.343 ( 0.209 0.000 -0.359) 0.416 1.343 ( -0.209 0.000 0.359) 0.416 1.389 ( -0.913 0.000 -0.789) 1.207 1.389 ( 0.913 0.000 0.789) 1.207 1.439 ( -1.735 0.000 -1.797) 2.498 1.439 ( 1.735 0.000 1.797) 2.498 1.466 ( -0.096 0.000 -0.588) 0.596 1.466 ( 0.096 0.000 0.588) 0.596 1.518 ( -0.162 0.000 -0.241) 0.291 1.518 ( 0.162 0.000 0.241) 0.291 1.524 ( -0.039 0.000 -1.038) 1.039 1.524 ( 0.039 0.000 1.038) 1.039 1.545 ( -0.724 0.000 -0.599) 0.939 1.545 ( 0.724 0.000 0.599) 0.939 1.581 ( -1.190 0.000 -0.016) 1.190 1.581 ( 1.190 0.000 0.016) 1.190 1.599 ( 0.496 0.000 -1.578) 1.654 1.599 ( -0.496 0.000 1.578) 1.654 1.630 ( -0.633 0.000 -2.418) 2.499 1.630 ( 0.633 0.000 2.418) 2.499 1.635 ( 0.572 0.000 -1.278) 1.400 1.635 ( -0.572 0.000 1.278) 1.400 1.657 ( 1.019 0.000 -2.160) 2.389 1.657 ( -1.019 0.000 2.160) 2.389 1.691 ( -0.537 0.000 -1.607) 1.694 1.691 ( 0.537 0.000 1.607) 1.694 1.772 ( 1.421 0.000 -2.901) 3.231 1.772 ( -1.421 0.000 2.901) 3.231 1.810 ( -1.152 0.000 -2.435) 2.694 1.810 ( 1.152 0.000 2.435) 2.694 1.862 ( -0.080 0.000 -0.874) 0.878 1.862 ( 0.080 0.000 0.874) 0.878 1.881 ( -0.311 0.000 -2.414) 2.434 1.881 ( 0.311 0.000 2.414) 2.434 1.921 ( 0.336 0.000 -0.186) 0.384 1.921 ( -0.336 0.000 0.186) 0.384 1.981 ( 0.265 0.000 -1.031) 1.064 1.981 ( -0.265 0.000 1.031) 1.064 2.021 ( -0.350 0.000 -0.389) 0.523 2.021 ( 0.350 0.000 0.389) 0.523 2.113 ( 0.293 0.000 -0.722) 0.779 2.113 ( -0.293 0.000 0.722) 0.779 2.195 ( 0.127 0.000 -0.139) 0.188 2.195 ( -0.127 0.000 0.139) 0.188 2.208 ( 0.207 0.000 -0.573) 0.610 2.208 ( -0.207 0.000 0.573) 0.610 2.298 ( 0.242 0.000 -0.983) 1.012 2.298 ( -0.242 0.000 0.983) 1.012 2.348 ( -0.121 0.000 -0.648) 0.659 2.348 ( 0.121 0.000 0.648) 0.659 2.417 ( -0.387 0.000 -0.408) 0.562 2.417 ( 0.387 0.000 0.408) 0.562 2.464 ( -0.156 0.000 -0.231) 0.279 2.464 ( 0.156 0.000 0.231) 0.279 2.502 ( 1.009 0.000 -1.065) 1.467 2.502 ( -1.009 0.000 1.065) 1.467 2.512 ( 0.595 0.000 -1.708) 1.809 2.512 ( -0.595 0.000 1.708) 1.809 2.582 ( -0.580 0.000 -0.396) 0.702 2.582 ( 0.580 0.000 0.396) 0.702 2.637 ( 0.014 0.000 -0.166) 0.167 2.637 ( -0.014 0.000 0.166) 0.167 2.736 ( 0.175 0.000 -2.560) 2.566 2.736 ( -0.175 0.000 2.560) 2.566 2.795 ( -0.426 0.000 -2.272) 2.311 2.795 ( 0.426 0.000 2.272) 2.311 2.858 ( 0.011 0.000 -0.304) 0.305 2.858 ( -0.011 0.000 0.304) 0.305 2.885 ( 0.424 0.000 -0.519) 0.670 2.885 ( -0.424 0.000 0.519) 0.670 2.945 ( -0.707 0.000 -0.195) 0.733 2.945 ( 0.707 0.000 0.195) 0.733 3.022 ( -0.769 0.000 -0.464) 0.898 3.022 ( 0.769 0.000 0.464) 0.898 3.087 ( -1.133 0.000 -0.220) 1.154 3.087 ( 1.133 0.000 0.220) 1.154 3.101 ( -0.946 0.000 -0.196) 0.967 3.101 ( 0.946 0.000 0.196) 0.967 3.181 ( 0.879 0.000 -0.518) 1.020 3.181 ( -0.879 0.000 0.518) 1.020 3.279 ( -1.327 0.000 0.021) 1.327 3.279 ( 1.327 0.000 -0.021) 1.327 3.302 ( 0.856 0.000 -2.556) 2.695 3.302 ( -0.856 0.000 2.556) 2.695 3.395 ( 0.719 0.000 -0.337) 0.794 3.395 ( -0.719 0.000 0.337) 0.794 3.678 ( 0.606 0.000 -0.271) 0.664 3.678 ( -0.606 0.000 0.271) 0.664 3.755 ( 0.233 0.000 -0.339) 0.411 3.755 ( -0.233 0.000 0.339) 0.411 3.815 ( -0.628 0.000 -1.303) 1.447 3.815 ( 0.628 0.000 1.303) 1.447 3.876 ( 0.919 0.000 -1.397) 1.672 3.876 ( -0.919 0.000 1.397) 1.672 3.913 ( 0.544 0.000 -1.453) 1.551 3.913 ( -0.544 0.000 1.453) 1.551 4.072 ( 0.368 0.000 -1.034) 1.098 4.072 ( -0.368 0.000 1.034) 1.098 4.232 ( 0.277 0.000 -1.602) 1.626 4.232 ( -0.277 0.000 1.602) 1.626 4.273 ( 0.043 0.000 -0.477) 0.479 4.273 ( -0.043 0.000 0.477) 0.479 4.311 ( 0.092 0.000 -0.160) 0.184 4.311 ( -0.092 0.000 0.160) 0.184 4.353 ( 0.129 0.000 -0.215) 0.251 4.353 ( -0.129 0.000 0.215) 0.251 4.449 ( -0.421 0.000 -0.479) 0.638 4.449 ( 0.421 0.000 0.479) 0.638 4.501 ( -1.052 0.000 -0.240) 1.079 4.501 ( 1.052 0.000 0.240) 1.079 4.534 ( 0.018 0.000 -0.009) 0.021 4.534 ( -0.018 0.000 0.009) 0.021 4.744 ( -0.695 0.000 -2.019) 2.135 4.744 ( 0.695 0.000 2.019) 2.135 4.863 ( -0.073 0.000 -1.479) 1.481 4.863 ( 0.073 0.000 1.479) 1.481 4.880 ( 0.637 0.000 -0.290) 0.700 4.880 ( -0.637 0.000 0.290) 0.700 5.012 ( -1.200 0.000 -0.098) 1.204 5.012 ( 1.200 0.000 0.098) 1.204 5.286 ( 0.034 0.000 -2.354) 2.354 5.286 ( -0.034 0.000 2.354) 2.354 5.303 ( -0.991 0.000 -0.138) 1.001 5.303 ( 0.991 0.000 0.138) 1.001 5.396 ( 0.777 0.000 -0.582) 0.970 5.396 ( -0.777 0.000 0.582) 0.970 5.459 ( -0.699 0.000 -0.335) 0.775 5.459 ( 0.699 0.000 0.335) 0.775 5.498 ( 0.781 0.000 -1.129) 1.373 5.498 ( -0.781 0.000 1.129) 1.373 5.620 ( 0.325 0.000 -0.285) 0.432 5.620 ( -0.325 0.000 0.285) 0.432 5.680 ( 1.224 0.000 -0.445) 1.303 5.680 ( -1.224 0.000 0.445) 1.303 5.720 ( -0.420 0.000 -0.996) 1.081 5.720 ( 0.420 0.000 0.996) 1.081 5.779 ( -2.724 0.000 -3.049) 4.089 5.779 ( 2.724 0.000 3.049) 4.089 6.112 ( 0.203 0.000 -0.642) 0.673 6.112 ( -0.203 0.000 0.642) 0.673 6.238 ( 1.418 0.000 -2.898) 3.226 6.238 ( -1.418 0.000 2.898) 3.226 6.324 ( -0.474 0.000 -2.811) 2.851 6.324 ( 0.474 0.000 2.811) 2.851 6.818 ( 1.361 0.000 -2.749) 3.068 6.818 ( -1.361 0.000 2.749) 3.068 11.327 ( 0.580 0.000 -0.209) 0.616 11.327 ( -0.580 0.000 0.209) 0.616 11.849 ( -0.532 0.000 -6.287) 6.310 11.849 ( 0.532 0.000 6.287) 6.310 12.049 ( 3.758 0.000 -3.699) 5.273 12.049 ( -3.758 0.000 3.699) 5.273 12.441 ( -0.015 0.000 -0.448) 0.448 12.441 ( 0.015 0.000 0.448) 0.448 13.389 ( -0.047 0.000 -0.590) 0.592 13.389 ( 0.047 0.000 0.590) 0.592 13.415 ( 0.196 0.000 -0.272) 0.335 13.415 ( -0.196 0.000 0.272) 0.335 13.715 ( 0.652 0.000 -0.751) 0.994 13.715 ( -0.652 0.000 0.751) 0.994 15.026 ( 0.292 0.000 -0.598) 0.666 15.026 ( -0.292 0.000 0.598) 0.666 17.165 ( 0.761 0.000 -1.297) 1.504 17.165 ( -0.761 0.000 1.297) 1.504 17.457 ( -0.862 0.000 -3.917) 4.011 17.457 ( 0.862 0.000 3.917) 4.011 36.224 ( -0.109 0.000 0.000) 0.109 36.224 ( 0.109 0.000 -0.000) 0.109 36.536 ( 0.087 0.000 -0.187) 0.207 36.536 ( -0.087 0.000 0.187) 0.207 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.488 ( 4.341 0.000 -8.684) 9.709 0.615 ( 5.280 0.000 -4.961) 7.245 0.672 ( 1.594 0.000 2.842) 3.258 0.717 ( 1.213 0.000 -2.344) 2.639 0.745 ( -2.202 0.000 2.383) 3.245 0.766 ( 1.356 0.000 4.369) 4.575 0.788 ( -0.146 0.000 -1.306) 1.314 0.889 ( 4.225 0.000 -11.297) 12.061 0.903 ( -2.963 0.000 2.111) 3.639 0.914 ( 0.245 0.000 0.551) 0.603 0.929 ( 1.007 0.000 3.362) 3.510 0.966 ( -2.624 0.000 -1.487) 3.016 0.984 ( -0.180 0.000 -2.578) 2.584 0.989 ( -1.254 0.000 0.344) 1.301 1.012 ( -0.431 0.000 0.685) 0.809 1.033 ( -1.413 0.000 -1.093) 1.786 1.062 ( 0.284 0.000 0.231) 0.366 1.062 ( -0.513 0.000 2.110) 2.172 1.262 ( -0.705 0.000 -4.214) 4.272 1.263 ( -0.006 0.000 -2.152) 2.153 1.309 ( 0.310 0.000 -0.421) 0.523 1.318 ( 0.234 0.000 -0.007) 0.234 1.336 ( -0.211 0.000 -1.358) 1.374 1.343 ( -0.360 0.000 0.491) 0.609 1.368 ( -1.237 0.000 0.745) 1.445 1.384 ( -1.820 0.000 -1.402) 2.298 1.398 ( -1.070 0.000 -0.987) 1.455 1.433 ( -1.335 0.000 -0.782) 1.547 1.439 ( -1.566 0.000 -0.903) 1.808 1.475 ( -1.678 0.000 -2.055) 2.653 1.487 ( 0.422 0.000 0.098) 0.433 1.495 ( -0.641 0.000 -1.567) 1.693 1.521 ( -1.014 0.000 0.367) 1.078 1.524 ( -0.189 0.000 -0.706) 0.731 1.540 ( -0.735 0.000 0.759) 1.056 1.552 ( 1.429 0.000 -1.337) 1.957 1.577 ( -0.935 0.000 -2.002) 2.210 1.589 ( 0.564 0.000 -1.435) 1.542 1.590 ( 0.324 0.000 0.449) 0.554 1.601 ( -0.972 0.000 -1.059) 1.437 1.610 ( -0.151 0.000 -0.281) 0.319 1.633 ( 0.534 0.000 -0.500) 0.731 1.644 ( -0.104 0.000 3.133) 3.134 1.645 ( 0.168 0.000 -0.142) 0.220 1.669 ( 0.157 0.000 0.806) 0.821 1.677 ( 2.014 0.000 0.419) 2.057 1.694 ( -0.193 0.000 1.729) 1.740 1.732 ( 0.038 0.000 2.692) 2.693 1.773 ( -1.223 0.000 -0.173) 1.235 1.774 ( 1.820 0.000 -2.046) 2.738 1.794 ( -0.343 0.000 3.967) 3.981 1.845 ( 0.360 0.000 0.034) 0.362 1.850 ( -0.416 0.000 1.478) 1.535 1.864 ( -0.231 0.000 0.354) 0.423 1.885 ( 1.009 0.000 1.888) 2.140 1.919 ( 0.574 0.000 1.405) 1.518 1.930 ( 0.196 0.000 3.655) 3.660 1.930 ( 0.463 0.000 0.948) 1.055 1.970 ( -1.356 0.000 -0.064) 1.357 1.970 ( 0.083 0.000 -1.524) 1.526 2.020 ( -0.108 0.000 0.670) 0.678 2.029 ( 0.040 0.000 0.413) 0.415 2.114 ( 0.356 0.000 -0.204) 0.410 2.120 ( 0.004 0.000 1.223) 1.223 2.196 ( -0.289 0.000 0.674) 0.734 2.202 ( 0.035 0.000 1.254) 1.254 2.208 ( 0.438 0.000 -0.794) 0.907 2.215 ( -0.013 0.000 1.105) 1.105 2.301 ( 0.804 0.000 -0.072) 0.807 2.310 ( 0.412 0.000 0.908) 0.997 2.355 ( 0.936 0.000 0.373) 1.007 2.365 ( 0.381 0.000 1.095) 1.160 2.406 ( -0.044 0.000 -0.480) 0.482 2.416 ( -0.160 0.000 -1.121) 1.132 2.460 ( -0.089 0.000 -0.033) 0.095 2.472 ( 0.402 0.000 0.574) 0.701 2.491 ( 0.421 0.000 -1.691) 1.743 2.493 ( -0.904 0.000 1.025) 1.367 2.528 ( -0.486 0.000 2.176) 2.229 2.531 ( 1.504 0.000 0.243) 1.524 2.569 ( -0.103 0.000 -1.112) 1.116 2.592 ( 0.485 0.000 -0.201) 0.525 2.635 ( -0.156 0.000 0.078) 0.174 2.638 ( -0.109 0.000 0.327) 0.344 2.720 ( 0.507 0.000 -1.732) 1.805 2.746 ( -0.896 0.000 0.038) 0.897 2.785 ( 0.694 0.000 0.935) 1.165 2.823 ( 0.074 0.000 2.110) 2.111 2.851 ( -0.674 0.000 -1.533) 1.675 2.854 ( -0.043 0.000 -0.279) 0.282 2.877 ( -0.884 0.000 0.149) 0.897 2.877 ( -0.762 0.000 0.386) 0.854 2.948 ( 0.944 0.000 0.797) 1.236 2.957 ( 0.565 0.000 -0.595) 0.821 3.007 ( -0.388 0.000 0.065) 0.393 3.036 ( 0.622 0.000 0.105) 0.631 3.067 ( -0.807 0.000 -0.145) 0.820 3.079 ( -0.910 0.000 -0.757) 1.184 3.102 ( 0.580 0.000 -0.028) 0.580 3.107 ( 0.058 0.000 -0.280) 0.286 3.173 ( 0.187 0.000 -1.110) 1.126 3.181 ( 0.513 0.000 -1.971) 2.036 3.254 ( -1.499 0.000 -0.231) 1.517 3.291 ( 0.196 0.000 -1.332) 1.346 3.291 ( 0.348 0.000 -0.058) 0.353 3.307 ( -1.616 0.000 1.636) 2.300 3.388 ( -0.459 0.000 0.600) 0.755 3.402 ( 1.034 0.000 -1.042) 1.468 3.668 ( -1.009 0.000 0.373) 1.076 3.682 ( 0.170 0.000 -0.137) 0.218 3.750 ( -0.322 0.000 -0.370) 0.491 3.751 ( 0.147 0.000 -0.862) 0.875 3.802 ( -0.327 0.000 -0.052) 0.331 3.847 ( 0.809 0.000 2.739) 2.856 3.876 ( -1.497 0.000 1.975) 2.478 3.882 ( 0.652 0.000 0.005) 0.652 3.916 ( 1.123 0.000 -0.746) 1.348 3.920 ( -0.465 0.000 1.001) 1.103 4.070 ( 0.609 0.000 -1.005) 1.175 4.076 ( -0.239 0.000 0.626) 0.670 4.232 ( 1.096 0.000 -0.550) 1.226 4.247 ( -0.653 0.000 2.273) 2.365 4.269 ( 0.063 0.000 -0.495) 0.499 4.275 ( -0.286 0.000 0.334) 0.440 4.310 ( 0.189 0.000 -0.596) 0.625 4.312 ( -0.021 0.000 0.510) 0.510 4.346 ( -0.279 0.000 -0.771) 0.820 4.350 ( -0.105 0.000 -0.101) 0.146 4.432 ( -0.525 0.000 -1.936) 2.006 4.450 ( -1.204 0.000 -0.200) 1.221 4.474 ( -1.559 0.000 0.336) 1.594 4.494 ( 0.239 0.000 -3.161) 3.170 4.533 ( 0.012 0.000 -0.114) 0.115 4.535 ( 0.147 0.000 0.127) 0.194 4.718 ( -0.619 0.000 -0.415) 0.746 4.749 ( -1.132 0.000 -0.745) 1.355 4.869 ( 1.087 0.000 0.777) 1.336 4.871 ( -1.192 0.000 1.172) 1.671 4.883 ( 1.111 0.000 -0.025) 1.111 4.890 ( 0.750 0.000 0.547) 0.929 4.997 ( -1.295 0.000 0.614) 1.433 5.032 ( 0.371 0.000 0.403) 0.548 5.237 ( -0.979 0.000 -2.522) 2.706 5.265 ( -2.011 0.000 1.484) 2.499 5.316 ( 0.342 0.000 -0.011) 0.342 5.332 ( 1.580 0.000 -0.564) 1.678 5.399 ( -0.391 0.000 1.812) 1.853 5.407 ( 0.618 0.000 0.188) 0.647 5.444 ( -1.036 0.000 0.434) 1.124 5.464 ( -0.388 0.000 -0.037) 0.390 5.499 ( -0.299 0.000 1.047) 1.089 5.500 ( 1.079 0.000 -1.290) 1.682 5.613 ( -0.900 0.000 0.416) 0.992 5.628 ( 0.639 0.000 0.704) 0.951 5.675 ( -0.173 0.000 0.642) 0.665 5.695 ( 0.092 0.000 -0.868) 0.873 5.712 ( 1.054 0.000 -0.637) 1.232 5.716 ( -0.492 0.000 -2.772) 2.816 5.734 ( 0.446 0.000 0.015) 0.446 5.838 ( 1.230 0.000 1.948) 2.304 6.103 ( -0.404 0.000 -0.812) 0.907 6.108 ( -0.805 0.000 0.308) 0.862 6.237 ( 1.514 0.000 -2.199) 2.670 6.247 ( -1.298 0.000 3.118) 3.377 6.304 ( 0.638 0.000 -1.050) 1.228 6.364 ( 0.887 0.000 2.631) 2.777 6.806 ( 1.498 0.000 -4.096) 4.361 6.815 ( -1.445 0.000 1.446) 2.044 11.334 ( 0.245 0.000 1.794) 1.811 11.348 ( 1.179 0.000 1.649) 2.028 11.776 ( -1.752 0.000 -5.451) 5.726 11.891 ( -5.977 0.000 3.820) 7.094 11.982 ( -1.630 0.000 -1.226) 2.040 12.034 ( 2.333 0.000 -6.928) 7.310 12.429 ( -1.017 0.000 -0.103) 1.022 12.438 ( -1.080 0.000 0.814) 1.353 13.386 ( 0.358 0.000 -0.422) 0.553 13.396 ( 0.173 0.000 0.455) 0.487 13.415 ( 0.039 0.000 -0.075) 0.084 13.416 ( 0.422 0.000 -0.564) 0.704 13.714 ( -0.463 0.000 0.865) 0.981 13.719 ( 0.714 0.000 -0.714) 1.010 15.026 ( 0.447 0.000 -0.494) 0.667 15.028 ( -0.193 0.000 0.670) 0.697 17.170 ( 1.262 0.000 -1.206) 1.745 17.171 ( -0.262 0.000 1.447) 1.471 17.431 ( 1.056 0.000 -1.954) 2.221 17.522 ( -0.268 0.000 6.649) 6.655 36.221 ( -0.118 0.000 -0.182) 0.217 36.224 ( 0.029 0.000 -0.238) 0.240 36.537 ( 0.065 0.000 0.025) 0.070 36.538 ( -0.122 0.000 0.421) 0.439 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.471 ( 5.018 0.000 -12.078) 13.080 0.643 ( -1.458 0.000 -4.806) 5.023 0.657 ( 1.459 0.000 -5.876) 6.054 0.692 ( 0.421 0.000 -3.358) 3.384 0.727 ( -2.022 0.000 1.616) 2.589 0.777 ( 3.896 0.000 -11.484) 12.127 0.814 ( 1.754 0.000 4.873) 5.179 0.851 ( 1.961 0.000 4.316) 4.740 0.903 ( -4.143 0.000 3.674) 5.538 0.914 ( -2.422 0.000 1.856) 3.052 0.924 ( -0.620 0.000 0.232) 0.662 0.946 ( -0.510 0.000 -3.067) 3.109 0.971 ( 0.534 0.000 1.106) 1.228 0.996 ( 0.322 0.000 0.765) 0.831 1.015 ( 1.190 0.000 0.223) 1.210 1.031 ( 0.467 0.000 2.469) 2.512 1.068 ( 0.405 0.000 -0.206) 0.454 1.081 ( 0.028 0.000 1.045) 1.045 1.227 ( 0.103 0.000 -2.134) 2.136 1.242 ( -0.851 0.000 -1.551) 1.769 1.308 ( 0.248 0.000 -0.391) 0.463 1.313 ( -0.532 0.000 -0.303) 0.612 1.319 ( -0.108 0.000 -1.486) 1.490 1.335 ( -0.735 0.000 -0.478) 0.877 1.341 ( -0.237 0.000 -0.933) 0.962 1.356 ( -1.172 0.000 1.053) 1.576 1.380 ( -0.613 0.000 -0.441) 0.756 1.408 ( -1.737 0.000 -0.584) 1.833 1.413 ( -0.636 0.000 -1.192) 1.351 1.427 ( -0.848 0.000 -2.139) 2.301 1.474 ( -0.274 0.000 -0.894) 0.935 1.484 ( -0.960 0.000 -0.505) 1.085 1.501 ( -0.841 0.000 -0.814) 1.171 1.506 ( -1.710 0.000 -0.283) 1.733 1.520 ( -0.676 0.000 -1.038) 1.238 1.533 ( -2.692 0.000 0.025) 2.692 1.563 ( 0.650 0.000 -2.463) 2.548 1.567 ( 1.530 0.000 -0.861) 1.755 1.592 ( -0.054 0.000 -0.255) 0.261 1.597 ( -0.470 0.000 0.388) 0.610 1.618 ( 1.007 0.000 1.348) 1.683 1.637 ( -0.081 0.000 0.200) 0.216 1.651 ( 0.964 0.000 -0.149) 0.975 1.667 ( -0.729 0.000 1.199) 1.403 1.676 ( -0.369 0.000 -0.265) 0.455 1.700 ( 0.185 0.000 2.011) 2.020 1.706 ( 0.338 0.000 -0.551) 0.647 1.722 ( -0.663 0.000 -0.495) 0.828 1.781 ( -0.172 0.000 2.860) 2.865 1.787 ( 1.522 0.000 -1.460) 2.109 1.817 ( -0.897 0.000 2.689) 2.835 1.838 ( 0.073 0.000 -0.279) 0.289 1.858 ( -0.102 0.000 -0.868) 0.874 1.862 ( -0.339 0.000 -0.166) 0.377 1.915 ( 0.791 0.000 0.254) 0.831 1.929 ( -0.216 0.000 0.799) 0.828 1.934 ( -1.058 0.000 0.230) 1.083 1.952 ( -0.232 0.000 -1.455) 1.474 1.967 ( 1.254 0.000 2.818) 3.085 1.995 ( 0.596 0.000 2.888) 2.949 2.024 ( -0.421 0.000 1.363) 1.426 2.034 ( 0.206 0.000 0.252) 0.326 2.123 ( 0.484 0.000 0.787) 0.924 2.135 ( 0.223 0.000 1.018) 1.043 2.200 ( -0.035 0.000 0.464) 0.465 2.204 ( 0.197 0.000 -0.704) 0.731 2.219 ( 0.372 0.000 1.249) 1.304 2.226 ( -0.280 0.000 1.497) 1.523 2.319 ( 0.590 0.000 1.122) 1.267 2.326 ( 0.558 0.000 0.736) 0.924 2.371 ( 0.930 0.000 -0.560) 1.086 2.374 ( -0.253 0.000 0.931) 0.965 2.397 ( -0.470 0.000 -1.202) 1.290 2.401 ( -0.157 0.000 -1.077) 1.088 2.463 ( 0.031 0.000 0.600) 0.601 2.480 ( 0.159 0.000 -0.395) 0.426 2.486 ( 0.571 0.000 -1.090) 1.231 2.491 ( -0.919 0.000 1.186) 1.500 2.539 ( -0.407 0.000 1.680) 1.728 2.557 ( 1.495 0.000 0.168) 1.504 2.558 ( 0.201 0.000 -1.275) 1.291 2.591 ( -0.175 0.000 -0.520) 0.549 2.635 ( -0.175 0.000 0.423) 0.458 2.640 ( -0.172 0.000 0.324) 0.367 2.717 ( 0.629 0.000 -0.962) 1.149 2.728 ( -0.680 0.000 -0.435) 0.807 2.807 ( 0.170 0.000 -0.854) 0.871 2.826 ( 0.169 0.000 0.575) 0.599 2.828 ( -1.179 0.000 -0.082) 1.182 2.850 ( -0.559 0.000 0.586) 0.810 2.867 ( 0.362 0.000 -0.797) 0.876 2.874 ( -0.833 0.000 1.100) 1.379 2.957 ( 0.435 0.000 0.233) 0.493 2.977 ( 1.027 0.000 0.661) 1.222 3.027 ( 1.307 0.000 2.584) 2.896 3.045 ( 0.386 0.000 0.229) 0.449 3.064 ( 0.041 0.000 0.462) 0.464 3.071 ( 0.651 0.000 0.377) 0.752 3.106 ( 0.054 0.000 -0.130) 0.141 3.107 ( -0.050 0.000 0.358) 0.362 3.153 ( -0.012 0.000 -3.466) 3.466 3.156 ( -0.419 0.000 -3.405) 3.431 3.234 ( -1.207 0.000 0.877) 1.492 3.274 ( -1.603 0.000 -2.083) 2.628 3.285 ( 0.574 0.000 -0.908) 1.074 3.294 ( -0.915 0.000 1.243) 1.543 3.395 ( -0.504 0.000 2.009) 2.071 3.406 ( 1.157 0.000 -1.696) 2.053 3.657 ( -0.958 0.000 0.885) 1.304 3.676 ( -0.455 0.000 -0.728) 0.859 3.741 ( -0.118 0.000 -0.395) 0.412 3.745 ( 0.153 0.000 -0.822) 0.836 3.803 ( 0.001 0.000 0.873) 0.873 3.853 ( -1.885 0.000 -0.809) 2.051 3.887 ( 0.518 0.000 2.453) 2.507 3.894 ( 0.323 0.000 0.812) 0.874 3.922 ( -0.080 0.000 0.804) 0.808 3.928 ( 1.146 0.000 -0.802) 1.399 4.073 ( 0.774 0.000 -0.762) 1.086 4.077 ( -0.206 0.000 0.370) 0.424 4.248 ( -1.173 0.000 1.443) 1.859 4.250 ( 1.459 0.000 -1.089) 1.821 4.268 ( 0.434 0.000 -0.235) 0.494 4.276 ( 0.107 0.000 1.034) 1.040 4.301 ( -0.109 0.000 -1.308) 1.312 4.317 ( -1.030 0.000 1.457) 1.784 4.339 ( -0.057 0.000 0.443) 0.447 4.350 ( 0.098 0.000 0.004) 0.098 4.395 ( -0.466 0.000 -3.144) 3.178 4.405 ( -1.619 0.000 -2.037) 2.602 4.470 ( -0.790 0.000 2.063) 2.209 4.483 ( 0.864 0.000 -1.588) 1.808 4.531 ( 0.160 0.000 -0.169) 0.233 4.539 ( 0.010 0.000 0.342) 0.342 4.704 ( -0.514 0.000 -1.197) 1.303 4.713 ( -1.356 0.000 -1.647) 2.133 4.873 ( -0.169 0.000 1.980) 1.987 4.885 ( 0.236 0.000 0.631) 0.673 4.895 ( 1.056 0.000 -1.240) 1.629 4.917 ( 0.436 0.000 0.952) 1.047 4.984 ( -0.813 0.000 1.075) 1.348 5.024 ( -0.277 0.000 -1.466) 1.492 5.231 ( 1.179 0.000 -0.085) 1.182 5.260 ( -1.317 0.000 2.139) 2.512 5.315 ( 0.584 0.000 -0.942) 1.109 5.338 ( -0.001 0.000 -0.524) 0.524 5.410 ( -0.482 0.000 1.372) 1.454 5.416 ( 0.185 0.000 0.101) 0.211 5.435 ( -0.946 0.000 1.004) 1.380 5.451 ( -0.500 0.000 -0.779) 0.925 5.509 ( -0.003 0.000 1.288) 1.288 5.510 ( 1.383 0.000 -0.900) 1.650 5.608 ( -0.101 0.000 0.552) 0.561 5.638 ( -0.547 0.000 0.458) 0.714 5.682 ( -0.046 0.000 1.001) 1.002 5.685 ( 0.462 0.000 -0.192) 0.500 5.700 ( 0.322 0.000 -1.331) 1.369 5.729 ( -0.439 0.000 -1.139) 1.220 5.746 ( 2.763 0.000 0.658) 2.840 5.847 ( -1.434 0.000 0.182) 1.446 6.088 ( -0.299 0.000 -0.695) 0.757 6.094 ( -0.925 0.000 -0.102) 0.930 6.241 ( 1.289 0.000 -1.632) 2.080 6.250 ( -1.083 0.000 1.351) 1.731 6.329 ( 1.587 0.000 2.018) 2.567 6.390 ( 0.062 0.000 0.682) 0.685 6.792 ( 2.023 0.000 -4.159) 4.625 6.803 ( -1.756 0.000 1.364) 2.223 11.367 ( 1.055 0.000 2.601) 2.807 11.388 ( 0.921 0.000 2.277) 2.456 11.690 ( -2.078 0.000 -4.920) 5.341 11.739 ( -5.314 0.000 -7.094) 8.863 12.016 ( -0.925 0.000 5.749) 5.823 12.020 ( 3.663 0.000 -5.409) 6.533 12.414 ( -0.533 0.000 -0.257) 0.591 12.426 ( -1.270 0.000 0.544) 1.381 13.392 ( 0.612 0.000 -0.088) 0.618 13.401 ( -0.046 0.000 0.334) 0.337 13.414 ( 0.036 0.000 -0.230) 0.233 13.416 ( 0.296 0.000 -0.693) 0.753 13.717 ( -0.315 0.000 0.958) 1.008 13.722 ( 0.571 0.000 -0.793) 0.977 15.029 ( 0.501 0.000 -0.459) 0.680 15.031 ( -0.248 0.000 0.635) 0.682 17.179 ( 1.348 0.000 -1.220) 1.818 17.182 ( -0.327 0.000 1.443) 1.480 17.448 ( 2.918 0.000 -1.219) 3.162 17.542 ( -4.424 0.000 4.718) 6.468 36.218 ( -0.051 0.000 -0.123) 0.133 36.221 ( -0.054 0.000 -0.298) 0.303 36.538 ( 0.130 0.000 -0.020) 0.131 36.540 ( -0.166 0.000 0.414) 0.446 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.482 ( -8.670 0.000 2.827) 9.119 0.482 ( 8.670 0.000 -2.827) 9.119 0.676 ( 1.353 0.000 -1.038) 1.705 0.676 ( -1.353 0.000 1.038) 1.705 0.754 ( 0.031 0.000 -3.791) 3.791 0.754 ( -0.031 0.000 3.791) 3.791 0.866 ( 0.085 0.000 -3.039) 3.040 0.866 ( -0.085 0.000 3.039) 3.040 0.898 ( -0.805 0.000 -1.259) 1.495 0.898 ( 0.805 0.000 1.259) 1.495 0.924 ( 0.717 0.000 -1.678) 1.825 0.924 ( -0.717 0.000 1.678) 1.825 0.992 ( -1.099 0.000 -0.509) 1.211 0.992 ( 1.099 0.000 0.509) 1.211 1.042 ( -1.120 0.000 0.240) 1.145 1.042 ( 1.120 0.000 -0.240) 1.145 1.075 ( -0.884 0.000 -0.086) 0.889 1.075 ( 0.884 0.000 0.086) 0.889 1.220 ( 0.895 0.000 -0.742) 1.162 1.220 ( -0.895 0.000 0.742) 1.162 1.308 ( 0.108 0.000 -0.451) 0.463 1.308 ( -0.108 0.000 0.451) 0.463 1.319 ( -1.148 0.000 -0.163) 1.159 1.319 ( 1.148 0.000 0.163) 1.159 1.345 ( 1.335 0.000 -0.556) 1.446 1.345 ( -1.335 0.000 0.556) 1.446 1.380 ( -0.900 0.000 -0.168) 0.915 1.380 ( 0.900 0.000 0.168) 0.915 1.401 ( -0.283 0.000 -0.532) 0.602 1.401 ( 0.283 0.000 0.532) 0.602 1.475 ( 1.220 0.000 -1.410) 1.864 1.475 ( -1.220 0.000 1.410) 1.864 1.480 ( 0.480 0.000 -0.369) 0.606 1.480 ( -0.480 0.000 0.369) 0.606 1.513 ( 1.576 0.000 -2.267) 2.761 1.513 ( -1.576 0.000 2.267) 2.761 1.575 ( -0.711 0.000 -0.606) 0.934 1.575 ( 0.711 0.000 0.606) 0.934 1.588 ( -0.505 0.000 -0.217) 0.549 1.588 ( 0.505 0.000 0.217) 0.549 1.639 ( -0.042 0.000 -0.135) 0.141 1.639 ( 0.042 0.000 0.135) 0.141 1.659 ( 0.123 0.000 -0.055) 0.134 1.659 ( -0.123 0.000 0.055) 0.134 1.676 ( 0.168 0.000 -1.967) 1.974 1.676 ( -0.168 0.000 1.967) 1.974 1.723 ( 0.087 0.000 -1.327) 1.330 1.723 ( -0.087 0.000 1.327) 1.330 1.794 ( 0.997 0.000 -1.319) 1.653 1.794 ( -0.997 0.000 1.319) 1.653 1.831 ( 0.674 0.000 -3.026) 3.100 1.831 ( -0.674 0.000 3.026) 3.100 1.851 ( -0.267 0.000 -0.474) 0.544 1.851 ( 0.267 0.000 0.474) 0.544 1.926 ( -0.696 0.000 0.191) 0.722 1.926 ( 0.696 0.000 -0.191) 0.722 1.934 ( 0.134 0.000 -1.584) 1.590 1.934 ( -0.134 0.000 1.584) 1.590 2.000 ( -0.479 0.000 -0.874) 0.997 2.000 ( 0.479 0.000 0.874) 0.997 2.036 ( 0.264 0.000 -1.035) 1.068 2.036 ( -0.264 0.000 1.035) 1.068 2.139 ( -0.233 0.000 -0.522) 0.572 2.139 ( 0.233 0.000 0.522) 0.572 2.202 ( 0.186 0.000 -0.444) 0.481 2.202 ( -0.186 0.000 0.444) 0.481 2.231 ( 0.346 0.000 -0.214) 0.407 2.231 ( -0.346 0.000 0.214) 0.407 2.334 ( 0.061 0.000 -0.658) 0.661 2.334 ( -0.061 0.000 0.658) 0.661 2.376 ( 0.854 0.000 -0.875) 1.222 2.376 ( -0.854 0.000 0.875) 1.222 2.386 ( 0.126 0.000 -0.409) 0.428 2.386 ( -0.126 0.000 0.409) 0.428 2.472 ( -0.101 0.000 -0.969) 0.974 2.472 ( 0.101 0.000 0.969) 0.974 2.486 ( 0.911 0.000 -1.121) 1.444 2.486 ( -0.911 0.000 1.121) 1.444 2.548 ( 0.249 0.000 -1.399) 1.421 2.548 ( -0.249 0.000 1.399) 1.421 2.579 ( -0.940 0.000 -0.193) 0.959 2.579 ( 0.940 0.000 0.193) 0.959 2.637 ( -0.092 0.000 -0.230) 0.248 2.637 ( 0.092 0.000 0.230) 0.248 2.719 ( 0.510 0.000 -0.390) 0.642 2.719 ( -0.510 0.000 0.390) 0.642 2.803 ( -0.877 0.000 -0.051) 0.879 2.803 ( 0.877 0.000 0.051) 0.879 2.845 ( -0.648 0.000 -0.303) 0.715 2.845 ( 0.648 0.000 0.303) 0.715 2.870 ( 0.977 0.000 -1.013) 1.407 2.870 ( -0.977 0.000 1.013) 1.407 2.976 ( -0.333 0.000 -1.502) 1.538 2.976 ( 0.333 0.000 1.502) 1.538 3.062 ( -0.591 0.000 -0.427) 0.730 3.062 ( 0.591 0.000 0.427) 0.730 3.089 ( -1.752 0.000 -3.057) 3.523 3.089 ( 1.752 0.000 3.057) 3.523 3.095 ( -0.505 0.000 -1.605) 1.682 3.095 ( 0.505 0.000 1.605) 1.682 3.124 ( 0.015 0.000 -0.696) 0.696 3.124 ( -0.015 0.000 0.696) 0.696 3.237 ( -0.149 0.000 -1.796) 1.802 3.237 ( 0.149 0.000 1.796) 1.802 3.289 ( 0.990 0.000 -1.028) 1.427 3.289 ( -0.990 0.000 1.028) 1.427 3.404 ( 0.945 0.000 -2.138) 2.338 3.404 ( -0.945 0.000 2.138) 2.338 3.660 ( 0.079 0.000 -1.452) 1.455 3.660 ( -0.079 0.000 1.452) 1.455 3.741 ( 0.001 0.000 -0.325) 0.325 3.741 ( -0.001 0.000 0.325) 0.325 3.819 ( -0.550 0.000 -1.648) 1.737 3.819 ( 0.550 0.000 1.648) 1.737 3.903 ( 0.005 0.000 -0.006) 0.008 3.903 ( -0.005 0.000 0.006) 0.008 3.931 ( 0.510 0.000 -1.475) 1.560 3.931 ( -0.510 0.000 1.475) 1.560 4.076 ( 0.489 0.000 -0.568) 0.750 4.076 ( -0.489 0.000 0.568) 0.750 4.249 ( 0.523 0.000 -1.405) 1.499 4.249 ( -0.523 0.000 1.405) 1.499 4.279 ( -0.322 0.000 -1.133) 1.178 4.279 ( 0.322 0.000 1.133) 1.178 4.304 ( -1.335 0.000 -0.037) 1.335 4.304 ( 1.335 0.000 0.037) 1.335 4.351 ( 0.008 0.000 -0.775) 0.775 4.351 ( -0.008 0.000 0.775) 0.775 4.373 ( 0.837 0.000 -0.529) 0.990 4.373 ( -0.837 0.000 0.529) 0.990 4.479 ( 0.615 0.000 -1.730) 1.836 4.479 ( -0.615 0.000 1.730) 1.836 4.538 ( -0.471 0.000 -0.025) 0.471 4.538 ( 0.471 0.000 0.025) 0.471 4.691 ( 0.336 0.000 -0.372) 0.501 4.691 ( -0.336 0.000 0.372) 0.501 4.893 ( -0.069 0.000 -0.361) 0.368 4.893 ( 0.069 0.000 0.361) 0.368 4.902 ( -1.481 0.000 -0.887) 1.726 4.902 ( 1.481 0.000 0.887) 1.726 5.002 ( -0.469 0.000 -1.957) 2.013 5.002 ( 0.469 0.000 1.957) 2.013 5.251 ( 1.548 0.000 -0.672) 1.688 5.251 ( -1.548 0.000 0.672) 1.688 5.325 ( -1.192 0.000 0.161) 1.203 5.325 ( 1.192 0.000 -0.161) 1.203 5.414 ( -0.043 0.000 -0.416) 0.418 5.414 ( 0.043 0.000 0.416) 0.418 5.438 ( 0.078 0.000 -1.100) 1.103 5.438 ( -0.078 0.000 1.100) 1.103 5.518 ( 0.621 0.000 -1.118) 1.279 5.518 ( -0.621 0.000 1.118) 1.279 5.622 ( -1.008 0.000 -0.576) 1.161 5.622 ( 1.008 0.000 0.576) 1.161 5.692 ( 0.082 0.000 -0.999) 1.003 5.692 ( -0.082 0.000 0.999) 1.003 5.704 ( -1.036 0.000 -1.059) 1.481 5.704 ( 1.036 0.000 1.059) 1.481 5.804 ( -2.925 0.000 -1.270) 3.189 5.804 ( 2.925 0.000 1.270) 3.189 6.084 ( 0.328 0.000 -0.179) 0.374 6.084 ( -0.328 0.000 0.179) 0.374 6.245 ( 0.940 0.000 -1.074) 1.428 6.245 ( -0.940 0.000 1.074) 1.428 6.375 ( -1.232 0.000 -1.835) 2.211 6.375 ( 1.232 0.000 1.835) 2.211 6.791 ( 2.115 0.000 -2.766) 3.482 6.791 ( -2.115 0.000 2.766) 3.482 11.402 ( -0.580 0.000 -0.638) 0.862 11.402 ( 0.580 0.000 0.638) 0.862 11.650 ( -0.481 0.000 -1.119) 1.218 11.650 ( 0.481 0.000 1.119) 1.218 12.032 ( 3.486 0.000 -4.887) 6.003 12.032 ( -3.486 0.000 4.887) 6.003 12.413 ( -0.682 0.000 0.219) 0.716 12.413 ( 0.682 0.000 -0.219) 0.716 13.400 ( -0.447 0.000 0.125) 0.464 13.400 ( 0.447 0.000 -0.125) 0.464 13.414 ( 0.079 0.000 -0.263) 0.274 13.414 ( -0.079 0.000 0.263) 0.274 13.721 ( 0.364 0.000 -0.925) 0.994 13.721 ( -0.364 0.000 0.925) 0.994 15.032 ( 0.401 0.000 -0.528) 0.663 15.032 ( -0.401 0.000 0.528) 0.663 17.186 ( 0.906 0.000 -1.298) 1.583 17.186 ( -0.906 0.000 1.298) 1.583 17.495 ( 4.589 0.000 -1.695) 4.892 17.495 ( -4.589 0.000 1.695) 4.892 36.218 ( -0.038 0.000 -0.117) 0.123 36.218 ( 0.038 0.000 0.117) 0.123 36.540 ( 0.186 0.000 -0.213) 0.283 36.540 ( -0.186 0.000 0.213) 0.283 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.553 ( 0.028 1.312 -4.645) 4.827 0.553 ( -0.028 1.312 4.645) 4.827 0.670 ( 0.966 -0.712 -9.262) 9.339 0.670 ( -0.966 -0.712 9.262) 9.339 0.761 ( -1.405 -2.851 -3.359) 4.625 0.761 ( 1.405 -2.851 3.359) 4.625 0.786 ( -0.413 0.829 -1.966) 2.173 0.786 ( 0.413 0.829 1.966) 2.173 0.902 ( -2.203 2.024 -3.070) 4.287 0.902 ( 2.203 2.024 3.070) 4.287 0.975 ( -0.821 -2.457 -2.613) 3.680 0.975 ( 0.821 -2.457 2.613) 3.680 1.000 ( -0.603 -0.156 0.097) 0.631 1.000 ( 0.603 -0.156 -0.097) 0.631 1.041 ( 0.258 0.437 -0.896) 1.030 1.041 ( -0.258 0.437 0.896) 1.030 1.099 ( 1.952 2.827 -4.814) 5.914 1.099 ( -1.952 2.827 4.814) 5.914 1.285 ( -0.356 -0.221 -1.711) 1.762 1.285 ( 0.356 -0.221 1.711) 1.762 1.294 ( -0.441 -0.893 -1.507) 1.806 1.294 ( 0.441 -0.893 1.507) 1.806 1.374 ( 0.182 1.632 -0.264) 1.663 1.374 ( -0.182 1.632 0.264) 1.663 1.395 ( -0.281 0.972 -0.495) 1.126 1.395 ( 0.281 0.972 0.495) 1.126 1.433 ( -0.341 -1.107 -0.131) 1.165 1.433 ( 0.341 -1.107 0.131) 1.165 1.467 ( -0.380 0.633 -1.075) 1.304 1.467 ( 0.380 0.633 1.075) 1.304 1.494 ( -0.260 -1.415 -0.626) 1.569 1.494 ( 0.260 -1.415 0.626) 1.569 1.513 ( 0.125 -1.206 -0.421) 1.283 1.513 ( -0.125 -1.206 0.421) 1.283 1.540 ( 0.246 -1.280 -1.756) 2.187 1.540 ( -0.246 -1.280 1.756) 2.187 1.576 ( 0.056 1.439 -0.674) 1.590 1.576 ( -0.056 1.439 0.674) 1.590 1.605 ( -0.427 0.286 -0.972) 1.100 1.605 ( 0.427 0.286 0.972) 1.100 1.629 ( 0.082 -1.095 -2.565) 2.790 1.629 ( -0.082 -1.095 2.565) 2.790 1.646 ( 0.310 1.758 -2.123) 2.774 1.646 ( -0.310 1.758 2.123) 2.774 1.672 ( -0.663 0.284 -1.708) 1.854 1.672 ( 0.663 0.284 1.708) 1.854 1.683 ( 0.576 -0.614 -0.728) 1.113 1.683 ( -0.576 -0.614 0.728) 1.113 1.763 ( 0.383 -0.382 -1.530) 1.623 1.763 ( -0.383 -0.382 1.530) 1.623 1.828 ( -0.366 0.929 -1.014) 1.423 1.828 ( 0.366 0.929 1.014) 1.423 1.862 ( -0.406 0.147 -1.106) 1.187 1.862 ( 0.406 0.147 1.106) 1.187 1.879 ( -0.118 -0.779 -1.706) 1.879 1.879 ( 0.118 -0.779 1.706) 1.879 1.916 ( 0.217 0.124 -0.170) 0.303 1.916 ( -0.217 0.124 0.170) 0.303 1.972 ( 0.517 -0.303 -1.051) 1.210 1.972 ( -0.517 -0.303 1.051) 1.210 2.027 ( -0.067 0.301 -0.256) 0.401 2.027 ( 0.067 0.301 0.256) 0.401 2.111 ( 0.185 -0.153 -0.432) 0.494 2.111 ( -0.185 -0.153 0.432) 0.494 2.191 ( 0.604 -0.112 -0.274) 0.673 2.191 ( -0.604 -0.112 0.274) 0.673 2.199 ( 0.456 -0.676 -0.347) 0.886 2.199 ( -0.456 -0.676 0.347) 0.886 2.292 ( 0.213 -0.295 -0.658) 0.752 2.292 ( -0.213 -0.295 0.658) 0.752 2.346 ( 0.002 -0.139 -0.339) 0.367 2.346 ( -0.002 -0.139 0.339) 0.367 2.417 ( -0.212 0.013 -0.268) 0.342 2.417 ( 0.212 0.013 0.268) 0.342 2.467 ( 0.060 0.078 -0.435) 0.446 2.467 ( -0.060 0.078 0.435) 0.446 2.505 ( -0.092 0.234 -0.555) 0.609 2.505 ( 0.092 0.234 0.555) 0.609 2.536 ( -0.290 1.965 -1.036) 2.241 2.536 ( 0.290 1.965 1.036) 2.241 2.574 ( -0.263 -0.972 -0.532) 1.138 2.574 ( 0.263 -0.972 0.532) 1.138 2.632 ( 0.017 -0.281 -0.089) 0.295 2.632 ( -0.017 -0.281 0.089) 0.295 2.746 ( -0.010 0.979 -2.377) 2.570 2.746 ( 0.010 0.979 2.377) 2.570 2.778 ( -0.129 -1.487 -2.568) 2.970 2.778 ( 0.129 -1.487 2.568) 2.970 2.872 ( 0.289 1.443 -0.852) 1.700 2.872 ( -0.289 1.443 0.852) 1.700 2.892 ( -0.176 0.008 -0.961) 0.977 2.892 ( 0.176 0.008 0.961) 0.977 2.939 ( -0.570 -0.428 -0.585) 0.922 2.939 ( 0.570 -0.428 0.585) 0.922 3.023 ( -0.376 0.079 -0.290) 0.481 3.023 ( 0.376 0.079 0.290) 0.481 3.076 ( -0.167 -0.759 -0.864) 1.162 3.076 ( 0.167 -0.759 0.864) 1.162 3.112 ( -0.114 0.632 -0.251) 0.689 3.112 ( 0.114 0.632 0.251) 0.689 3.181 ( -0.127 0.240 -0.376) 0.464 3.181 ( 0.127 0.240 0.376) 0.464 3.234 ( -0.158 -1.907 -0.159) 1.920 3.234 ( 0.158 -1.907 0.159) 1.920 3.346 ( 0.986 2.201 -2.915) 3.783 3.346 ( -0.986 2.201 2.915) 3.783 3.384 ( 0.414 -1.216 -1.857) 2.258 3.384 ( -0.414 -1.216 1.857) 2.258 3.703 ( -0.317 1.644 -0.315) 1.704 3.703 ( 0.317 1.644 0.315) 1.704 3.743 ( 0.185 -0.755 -0.209) 0.805 3.743 ( -0.185 -0.755 0.209) 0.805 3.811 ( -0.363 0.458 -1.184) 1.321 3.811 ( 0.363 0.458 1.184) 1.321 3.846 ( 0.276 -2.337 -1.468) 2.774 3.846 ( -0.276 -2.337 1.468) 2.774 3.933 ( 0.313 0.974 -0.524) 1.149 3.933 ( -0.313 0.974 0.524) 1.149 4.075 ( 0.205 0.060 -0.616) 0.652 4.075 ( -0.205 0.060 0.616) 0.652 4.209 ( 0.128 -1.081 -0.448) 1.177 4.209 ( -0.128 -1.081 0.448) 1.177 4.280 ( 0.009 0.574 -0.219) 0.614 4.280 ( -0.009 0.574 0.219) 0.614 4.313 ( -0.108 -0.322 -0.292) 0.448 4.313 ( 0.108 -0.322 0.292) 0.448 4.355 ( 0.081 0.277 -0.146) 0.323 4.355 ( -0.081 0.277 0.146) 0.323 4.441 ( -0.118 -0.458 -0.337) 0.581 4.441 ( 0.118 -0.458 0.337) 0.581 4.506 ( -0.210 0.325 -0.067) 0.392 4.506 ( 0.210 0.325 0.067) 0.392 4.572 ( -0.050 2.510 -0.313) 2.530 4.572 ( 0.050 2.510 0.313) 2.530 4.721 ( -0.367 -1.654 -1.276) 2.121 4.721 ( 0.367 -1.654 1.276) 2.121 4.851 ( 0.054 -0.717 -0.853) 1.116 4.851 ( -0.054 -0.717 0.853) 1.116 4.882 ( -0.135 0.055 -0.525) 0.545 4.882 ( 0.135 0.055 0.525) 0.545 5.012 ( -0.194 -0.041 -0.330) 0.385 5.012 ( 0.194 -0.041 0.330) 0.385 5.278 ( 0.043 -0.381 -1.414) 1.465 5.278 ( -0.043 -0.381 1.414) 1.465 5.293 ( -0.390 -0.525 -0.178) 0.678 5.293 ( 0.390 -0.525 0.178) 0.678 5.417 ( -0.082 1.285 -0.709) 1.470 5.417 ( 0.082 1.285 0.709) 1.470 5.473 ( 0.035 0.608 -0.239) 0.654 5.473 ( -0.035 0.608 0.239) 0.654 5.499 ( 0.417 0.062 -0.688) 0.807 5.499 ( -0.417 0.062 0.688) 0.807 5.615 ( -0.209 -0.276 -0.067) 0.353 5.615 ( 0.209 -0.276 0.067) 0.353 5.676 ( -0.178 -0.211 -0.088) 0.290 5.676 ( 0.178 -0.211 0.088) 0.290 5.732 ( -0.763 0.703 -0.362) 1.099 5.732 ( 0.763 0.703 0.362) 1.099 5.777 ( -1.644 -0.080 -1.601) 2.296 5.777 ( 1.644 -0.080 1.601) 2.296 6.137 ( 0.410 2.195 -1.047) 2.466 6.137 ( -0.410 2.195 1.047) 2.466 6.194 ( 1.275 -3.108 -2.473) 4.171 6.194 ( -1.275 -3.108 2.473) 4.171 6.334 ( -0.233 0.354 -1.245) 1.315 6.334 ( 0.233 0.354 1.245) 1.315 6.821 ( 0.695 0.188 -1.419) 1.591 6.821 ( -0.695 0.188 1.419) 1.591 11.327 ( 0.021 0.010 -0.121) 0.123 11.327 ( -0.021 0.010 0.121) 0.123 11.809 ( -0.373 -2.211 -2.652) 3.472 11.809 ( 0.373 -2.211 2.652) 3.472 12.075 ( 1.013 1.345 -1.620) 2.337 12.075 ( -1.013 1.345 1.620) 2.337 12.439 ( -0.058 -0.158 -0.397) 0.431 12.439 ( 0.058 -0.158 0.397) 0.431 13.390 ( -0.022 0.056 -0.303) 0.309 13.390 ( 0.022 0.056 0.303) 0.309 13.415 ( 0.095 -0.025 -0.134) 0.166 13.415 ( -0.095 -0.025 0.134) 0.166 13.714 ( 0.325 -0.051 -0.379) 0.502 13.714 ( -0.325 -0.051 0.379) 0.502 15.026 ( 0.147 0.016 -0.296) 0.330 15.026 ( -0.147 0.016 0.296) 0.330 17.176 ( 0.453 0.632 -0.852) 1.154 17.176 ( -0.453 0.632 0.852) 1.154 17.458 ( -0.443 0.020 -1.964) 2.013 17.458 ( 0.443 0.020 1.964) 2.013 36.224 ( -0.054 0.004 0.000) 0.054 36.224 ( 0.054 0.004 -0.000) 0.054 36.536 ( 0.043 -0.014 -0.102) 0.112 36.536 ( -0.043 -0.014 0.102) 0.112 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.529 ( 3.904 4.134 -6.872) 8.919 0.618 ( 3.504 0.824 0.282) 3.611 0.623 ( 3.744 -3.246 -5.545) 7.436 0.691 ( -0.734 -5.361 -1.613) 5.646 0.743 ( -0.772 -0.095 -1.067) 1.320 0.777 ( -1.196 -1.437 -0.478) 1.930 0.811 ( 1.689 3.193 5.553) 6.625 0.832 ( -0.193 2.177 -0.667) 2.285 0.868 ( 0.958 -1.761 3.735) 4.239 0.925 ( -0.644 -3.334 -2.975) 4.515 0.956 ( -2.325 1.665 -0.815) 2.973 0.974 ( 1.584 2.006 0.753) 2.665 0.986 ( -1.092 -1.079 -0.805) 1.734 1.007 ( -0.337 0.282 -1.388) 1.456 1.026 ( 0.702 1.053 -1.453) 1.927 1.052 ( -1.793 -0.616 1.100) 2.192 1.063 ( -1.682 1.931 -1.795) 3.127 1.073 ( 1.092 0.706 -2.097) 2.468 1.256 ( -0.374 -0.168 -2.265) 2.302 1.259 ( 0.044 -0.300 -2.918) 2.934 1.295 ( 0.199 -0.425 -0.136) 0.489 1.301 ( 0.271 -0.830 -0.550) 1.032 1.366 ( -0.933 1.007 0.119) 1.378 1.375 ( -1.386 0.460 0.280) 1.487 1.380 ( -0.132 2.303 -0.435) 2.347 1.387 ( -1.116 0.888 -0.594) 1.545 1.414 ( -0.438 0.296 -0.514) 0.738 1.423 ( -0.377 1.473 -0.928) 1.781 1.438 ( -1.839 -0.669 -1.933) 2.751 1.471 ( -1.608 -0.665 -0.115) 1.744 1.486 ( -0.829 -1.552 0.025) 1.760 1.493 ( 0.149 0.278 1.441) 1.475 1.513 ( -0.801 -1.931 0.059) 2.092 1.517 ( -0.006 -1.140 -0.268) 1.171 1.520 ( 0.218 0.267 -2.807) 2.828 1.552 ( 0.362 -2.270 -1.442) 2.714 1.565 ( -0.501 1.784 -0.752) 2.000 1.575 ( 0.118 1.438 -0.950) 1.728 1.584 ( -0.045 -0.871 0.306) 0.924 1.595 ( -0.160 -0.398 0.288) 0.517 1.620 ( -0.415 -0.884 -0.948) 1.361 1.643 ( 0.134 0.396 -0.760) 0.867 1.645 ( -0.061 0.182 1.287) 1.301 1.656 ( -0.193 0.751 -0.000) 0.775 1.670 ( 0.682 1.334 0.338) 1.536 1.681 ( 0.101 -0.498 -0.023) 0.509 1.700 ( 0.280 0.320 2.355) 2.393 1.720 ( 0.237 -1.181 2.007) 2.341 1.758 ( 0.101 0.063 -0.025) 0.122 1.775 ( -0.344 -1.390 1.693) 2.218 1.813 ( 0.040 2.006 -0.757) 2.144 1.842 ( 0.180 -0.549 0.369) 0.686 1.856 ( -0.131 0.520 1.614) 1.701 1.865 ( 0.005 -0.365 1.307) 1.357 1.899 ( 1.170 0.805 1.652) 2.178 1.915 ( 0.366 -0.744 3.363) 3.464 1.916 ( 0.132 0.088 0.050) 0.167 1.925 ( 0.813 -0.593 0.601) 1.172 1.972 ( -0.134 0.447 1.047) 1.146 1.973 ( 0.417 0.252 -0.857) 0.986 2.022 ( -0.506 0.123 0.355) 0.630 2.026 ( -0.701 -0.293 0.703) 1.035 2.114 ( 0.326 -0.022 0.003) 0.326 2.117 ( 0.093 -0.310 0.773) 0.838 2.189 ( -0.336 -0.161 0.747) 0.835 2.196 ( 0.099 -0.752 -0.102) 0.765 2.204 ( 0.151 0.056 1.174) 1.185 2.209 ( 0.269 -0.522 0.718) 0.927 2.297 ( 0.690 -0.134 0.146) 0.718 2.302 ( 0.276 -0.572 1.043) 1.221 2.355 ( 0.796 0.108 0.546) 0.971 2.360 ( 0.520 -0.343 1.006) 1.183 2.410 ( -0.051 0.438 -0.527) 0.687 2.418 ( -0.021 -0.141 -0.697) 0.712 2.461 ( 0.071 0.079 -0.444) 0.456 2.466 ( 0.150 -0.448 -0.125) 0.489 2.504 ( 0.190 1.088 -0.037) 1.105 2.515 ( -0.090 0.495 0.630) 0.807 2.527 ( -0.076 1.306 0.166) 1.319 2.552 ( 0.296 0.509 0.362) 0.691 2.565 ( -0.186 0.066 -0.073) 0.211 2.584 ( 0.488 -0.858 0.087) 0.991 2.631 ( -0.114 -0.135 0.206) 0.271 2.634 ( -0.025 -0.318 0.273) 0.420 2.726 ( 0.248 0.673 -1.895) 2.026 2.743 ( -0.373 -0.671 -1.606) 1.780 2.783 ( 0.638 0.409 2.089) 2.222 2.807 ( -0.012 -1.508 2.746) 3.132 2.862 ( -0.275 1.012 -1.529) 1.854 2.874 ( 0.268 0.987 -0.870) 1.343 2.879 ( -1.238 0.910 0.528) 1.625 2.899 ( -0.506 1.347 0.500) 1.524 2.931 ( 0.393 -1.221 0.081) 1.285 2.947 ( 0.322 -1.239 -0.226) 1.299 3.011 ( -0.399 0.364 -0.174) 0.567 3.023 ( -0.220 -0.922 -0.252) 0.981 3.066 ( 0.100 0.498 0.030) 0.509 3.086 ( 0.040 -1.091 0.531) 1.214 3.102 ( -0.177 1.041 -0.848) 1.354 3.112 ( 0.080 0.194 -0.614) 0.649 3.166 ( -0.292 0.288 -1.085) 1.160 3.183 ( 0.651 -0.472 -1.775) 1.949 3.231 ( -0.875 -0.719 1.351) 1.763 3.248 ( 0.502 -1.883 0.482) 2.007 3.323 ( 0.108 1.775 -3.198) 3.660 3.339 ( -1.650 1.165 -0.433) 2.066 3.377 ( 0.146 -0.547 0.241) 0.615 3.393 ( -0.206 -1.144 0.950) 1.502 3.693 ( -0.718 2.107 -0.047) 2.226 3.708 ( -0.452 1.101 0.764) 1.414 3.740 ( -0.210 -0.522 -0.182) 0.591 3.743 ( 0.084 -0.681 -0.330) 0.761 3.799 ( -0.338 0.432 0.144) 0.567 3.833 ( -0.680 -2.728 0.026) 2.811 3.841 ( 1.213 0.090 1.745) 2.127 3.865 ( 0.585 -1.568 1.181) 2.049 3.934 ( -0.023 1.347 0.621) 1.483 3.942 ( 0.629 0.711 0.089) 0.953 4.074 ( 0.395 0.315 -0.396) 0.642 4.078 ( -0.052 -0.001 0.452) 0.455 4.212 ( 0.478 -0.976 0.294) 1.126 4.216 ( 0.070 -1.383 0.848) 1.624 4.278 ( 0.086 0.726 -0.427) 0.847 4.282 ( 0.018 0.473 -0.120) 0.489 4.304 ( -0.205 -0.213 -0.884) 0.933 4.312 ( -0.182 -0.810 -0.451) 0.944 4.351 ( -0.405 0.325 0.069) 0.524 4.354 ( -0.081 0.226 -0.080) 0.253 4.430 ( -0.554 -0.019 -1.002) 1.145 4.438 ( -0.640 -0.824 -0.490) 1.152 4.497 ( -0.892 1.345 0.541) 1.702 4.508 ( 0.074 0.396 -1.052) 1.127 4.553 ( -0.868 1.575 -1.465) 2.319 4.555 ( -0.654 1.465 -0.874) 1.827 4.714 ( -0.315 -0.027 0.533) 0.620 4.731 ( -0.696 -1.466 0.139) 1.629 4.849 ( 0.394 -1.115 -0.969) 1.529 4.850 ( 0.855 -1.264 0.018) 1.526 4.886 ( -0.069 0.595 1.224) 1.363 4.897 ( 0.391 -0.213 1.231) 1.309 5.005 ( -0.543 0.775 0.092) 0.951 5.023 ( 0.204 -0.840 0.255) 0.901 5.241 ( -1.095 0.397 -1.151) 1.638 5.254 ( -1.587 -0.895 0.670) 1.941 5.316 ( 0.875 0.232 0.338) 0.966 5.324 ( 1.500 -0.515 0.132) 1.591 5.406 ( -0.397 0.893 0.101) 0.983 5.419 ( -0.310 0.232 0.032) 0.389 5.457 ( -1.263 0.575 -0.494) 1.473 5.464 ( -0.636 -0.056 -0.596) 0.873 5.502 ( 0.077 0.247 0.475) 0.541 5.504 ( -0.205 0.234 1.147) 1.188 5.618 ( -0.126 0.450 0.517) 0.697 5.626 ( 0.505 -0.284 0.868) 1.044 5.673 ( -0.107 0.225 0.232) 0.341 5.686 ( 0.675 -0.870 -0.373) 1.163 5.718 ( 0.075 0.418 -1.268) 1.337 5.721 ( -0.554 0.293 -0.323) 0.705 5.767 ( 1.073 2.862 -0.597) 3.115 5.819 ( 1.397 -1.946 0.956) 2.579 6.126 ( -0.689 2.395 -0.146) 2.496 6.140 ( -0.235 2.582 0.298) 2.610 6.184 ( -0.415 -3.265 0.154) 3.295 6.205 ( 0.156 -3.616 0.257) 3.628 6.334 ( 0.937 1.756 0.041) 1.991 6.360 ( 0.992 -0.811 1.597) 2.048 6.811 ( 0.732 0.433 -2.591) 2.727 6.816 ( -0.734 -0.024 0.147) 0.749 11.338 ( 0.517 0.336 1.687) 1.796 11.345 ( 0.955 -0.337 1.693) 1.973 11.772 ( -1.136 0.680 -3.186) 3.450 11.824 ( -2.130 -4.375 0.573) 4.900 12.016 ( -2.184 2.591 -3.091) 4.587 12.048 ( -0.470 -0.162 -4.150) 4.179 12.431 ( -0.826 0.269 0.193) 0.890 12.438 ( -0.973 -0.254 0.728) 1.241 13.389 ( 0.273 0.265 -0.192) 0.426 13.394 ( 0.164 -0.214 0.249) 0.367 13.415 ( 0.222 0.026 -0.255) 0.339 13.416 ( 0.353 -0.034 -0.461) 0.581 13.714 ( -0.189 0.051 0.465) 0.505 13.716 ( 0.400 -0.180 -0.336) 0.552 15.027 ( 0.279 0.064 -0.180) 0.338 15.028 ( -0.037 -0.026 0.390) 0.392 17.179 ( 0.790 0.611 -0.617) 1.174 17.181 ( 0.057 0.487 0.645) 0.810 17.450 ( 0.351 1.938 0.317) 1.995 17.496 ( -0.209 -2.292 4.388) 4.955 36.222 ( -0.075 0.075 -0.191) 0.218 36.223 ( -0.003 -0.058 -0.221) 0.229 36.537 ( 0.033 0.015 0.118) 0.124 36.537 ( -0.063 -0.033 0.319) 0.327 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.524 ( 3.846 4.779 -9.422) 11.243 0.607 ( 4.660 -0.289 -12.272) 13.130 0.639 ( -0.237 -5.971 -0.416) 5.990 0.647 ( -4.082 -2.389 -9.845) 10.922 0.706 ( 0.573 0.523 2.512) 2.629 0.762 ( -1.955 -3.821 5.309) 6.827 0.813 ( 0.850 1.175 0.391) 1.502 0.843 ( -0.941 1.170 -0.494) 1.581 0.901 ( 0.566 1.711 1.411) 2.289 0.933 ( -1.163 0.777 3.055) 3.360 0.952 ( 2.021 -0.503 -0.384) 2.118 0.956 ( 0.175 -0.445 -2.038) 2.094 0.973 ( -2.037 1.148 -0.576) 2.408 0.985 ( 1.504 -1.544 1.264) 2.499 1.022 ( -0.074 2.498 0.798) 2.624 1.048 ( 0.612 -0.123 0.317) 0.700 1.068 ( 0.252 0.534 0.529) 0.793 1.083 ( 0.174 -0.475 0.504) 0.714 1.236 ( 0.562 0.836 -1.796) 2.060 1.248 ( 0.383 -0.041 -1.233) 1.292 1.294 ( 0.157 -0.082 -0.773) 0.793 1.299 ( 0.338 -0.461 -0.595) 0.825 1.336 ( -1.624 1.030 -0.407) 1.966 1.351 ( -1.311 0.536 -0.144) 1.424 1.360 ( -1.226 1.489 -1.125) 2.233 1.377 ( -0.945 1.504 -0.428) 1.827 1.383 ( -0.734 -0.406 -1.692) 1.889 1.402 ( -0.804 -0.440 -0.383) 0.993 1.417 ( -0.707 1.068 0.264) 1.308 1.438 ( -1.382 -0.993 -2.553) 3.068 1.469 ( -0.747 -0.014 0.493) 0.896 1.482 ( -0.701 0.180 0.715) 1.017 1.493 ( -0.656 -0.299 0.039) 0.722 1.511 ( -0.413 0.543 -0.347) 0.765 1.518 ( -0.406 -0.815 0.796) 1.210 1.532 ( 0.043 -0.201 -2.444) 2.453 1.554 ( -0.809 -0.201 -1.302) 1.546 1.567 ( -0.585 -0.467 -1.142) 1.366 1.577 ( 0.964 0.415 -0.761) 1.296 1.602 ( -0.399 -0.148 1.114) 1.192 1.622 ( 0.742 -0.866 0.595) 1.287 1.638 ( -0.252 -0.573 -0.194) 0.656 1.645 ( -0.661 0.373 -0.499) 0.908 1.651 ( -0.281 0.077 0.924) 0.969 1.672 ( -0.175 -0.202 -0.023) 0.268 1.684 ( -0.443 -0.924 -0.557) 1.166 1.722 ( 0.349 0.247 0.405) 0.589 1.723 ( 0.205 0.330 1.128) 1.193 1.763 ( 0.081 -0.672 0.580) 0.891 1.777 ( -0.386 -1.904 0.141) 1.948 1.822 ( 0.684 1.707 0.971) 2.080 1.847 ( 0.096 -0.520 0.491) 0.722 1.864 ( -0.230 0.889 -0.144) 0.929 1.872 ( -0.249 0.247 -0.439) 0.562 1.919 ( 0.635 0.461 -0.213) 0.813 1.926 ( 0.042 0.337 1.227) 1.273 1.930 ( -0.322 -0.439 0.618) 0.824 1.943 ( 0.059 -0.902 0.001) 0.904 1.987 ( 1.126 1.585 1.285) 2.331 2.003 ( 0.609 0.560 2.747) 2.869 2.018 ( -0.204 -0.498 0.146) 0.558 2.026 ( -0.544 -0.727 1.399) 1.668 2.123 ( 0.542 0.049 0.673) 0.866 2.129 ( 0.272 -0.499 1.012) 1.161 2.192 ( -0.068 -0.274 0.403) 0.492 2.196 ( 0.093 -0.523 -0.362) 0.642 2.219 ( 0.164 -0.069 1.216) 1.229 2.221 ( -0.086 -0.376 1.334) 1.388 2.313 ( 0.562 -0.217 0.936) 1.114 2.318 ( 0.273 -0.587 1.174) 1.341 2.370 ( 0.568 -0.006 -0.144) 0.586 2.372 ( -0.069 -0.143 0.704) 0.722 2.402 ( -0.076 0.460 -0.932) 1.042 2.405 ( -0.112 0.192 -1.048) 1.071 2.463 ( 0.110 0.026 0.310) 0.330 2.471 ( 0.274 -0.729 -0.203) 0.804 2.505 ( 0.402 1.538 -0.703) 1.738 2.512 ( -0.858 1.434 0.615) 1.780 2.533 ( 0.204 -0.269 0.420) 0.539 2.548 ( -0.324 -1.032 -0.423) 1.162 2.572 ( 0.587 1.102 0.460) 1.331 2.588 ( 0.131 -0.402 -0.227) 0.480 2.633 ( -0.131 -0.016 0.372) 0.395 2.636 ( -0.179 -0.283 0.339) 0.477 2.718 ( 0.507 0.308 -0.943) 1.114 2.727 ( -0.111 -0.303 -0.890) 0.947 2.812 ( 0.702 0.153 1.054) 1.276 2.825 ( -0.215 -0.758 1.029) 1.296 2.833 ( -0.948 0.937 -1.456) 1.974 2.848 ( -1.571 -0.478 -0.717) 1.792 2.881 ( 0.425 2.003 0.311) 2.071 2.894 ( -0.405 1.502 0.257) 1.577 2.944 ( 0.629 -1.094 0.825) 1.508 2.958 ( 0.958 -1.671 -0.003) 1.926 3.023 ( 0.992 -0.175 2.063) 2.296 3.029 ( 0.655 -0.859 1.339) 1.721 3.079 ( 0.751 0.910 -0.139) 1.188 3.086 ( -0.107 1.157 0.538) 1.280 3.099 ( 0.226 -0.877 -0.135) 0.916 3.104 ( -0.359 -0.403 -0.189) 0.572 3.148 ( -0.316 0.680 -1.986) 2.122 3.165 ( 0.128 -0.239 -3.565) 3.575 3.227 ( -1.190 -0.146 1.272) 1.748 3.249 ( -0.361 -1.814 -1.038) 2.120 3.295 ( 0.213 0.747 -2.469) 2.588 3.302 ( -1.689 0.596 -0.358) 1.827 3.386 ( 0.110 -0.418 0.826) 0.932 3.396 ( -0.086 -1.057 0.177) 1.075 3.684 ( -0.247 2.284 0.143) 2.302 3.703 ( -1.114 1.096 0.717) 1.720 3.734 ( -0.034 -0.329 -0.362) 0.490 3.739 ( -0.067 -0.563 -0.378) 0.682 3.801 ( -0.045 0.242 0.719) 0.760 3.822 ( -0.576 -1.898 -0.299) 2.006 3.874 ( 0.849 -0.457 1.127) 1.483 3.883 ( 0.356 -1.024 0.837) 1.369 3.943 ( -0.020 1.536 1.250) 1.980 3.951 ( 0.585 0.809 -0.205) 1.019 4.078 ( 0.487 0.359 -0.341) 0.695 4.081 ( -0.002 0.145 0.147) 0.207 4.228 ( 0.033 -1.045 1.638) 1.943 4.230 ( 1.000 -1.225 0.560) 1.678 4.275 ( 0.213 0.693 -0.595) 0.938 4.277 ( -0.312 0.569 -0.310) 0.720 4.292 ( 0.018 -0.585 -1.036) 1.190 4.298 ( -0.495 -1.042 -0.924) 1.478 4.348 ( -0.276 0.331 0.651) 0.781 4.352 ( -0.112 0.070 0.282) 0.311 4.406 ( -0.873 0.262 -1.650) 1.885 4.410 ( -1.094 -0.150 -1.639) 1.976 4.486 ( -0.553 1.077 -0.093) 1.215 4.493 ( -0.422 0.582 -0.747) 1.036 4.541 ( 0.185 0.971 0.087) 0.993 4.549 ( -0.049 0.454 0.415) 0.617 4.700 ( -0.840 -0.067 -1.362) 1.602 4.707 ( -1.318 -0.573 -0.995) 1.748 4.857 ( 1.086 -0.593 0.172) 1.250 4.870 ( 0.917 -1.688 -0.032) 1.922 4.899 ( -0.219 1.062 1.965) 2.244 4.916 ( 0.280 -0.377 1.309) 1.390 4.993 ( -0.323 0.975 -0.528) 1.155 5.016 ( -0.427 -0.960 -0.967) 1.428 5.234 ( 0.462 0.486 0.367) 0.764 5.250 ( -0.734 -0.910 1.592) 1.975 5.321 ( 0.104 0.592 -0.366) 0.704 5.333 ( -0.114 -0.456 -0.309) 0.563 5.411 ( 0.103 0.108 0.650) 0.666 5.417 ( 0.175 -0.256 0.297) 0.430 5.434 ( -0.820 0.469 -0.404) 1.028 5.448 ( -0.507 -0.492 -0.857) 1.110 5.511 ( 0.214 0.247 0.774) 0.841 5.513 ( 0.176 0.113 0.782) 0.810 5.616 ( -0.363 0.753 0.118) 0.844 5.632 ( -0.579 -0.679 0.017) 0.893 5.679 ( 0.242 0.247 0.563) 0.661 5.688 ( 0.280 -0.588 -0.435) 0.783 5.710 ( 0.484 1.379 -0.165) 1.471 5.731 ( 0.686 -0.558 -0.440) 0.988 5.779 ( 1.088 3.133 0.279) 3.328 5.831 ( -0.448 -1.739 -0.006) 1.796 6.117 ( -0.531 2.935 0.463) 3.018 6.133 ( -0.566 3.046 -0.355) 3.118 6.186 ( 0.075 -3.766 0.731) 3.837 6.204 ( -0.132 -3.784 -0.377) 3.805 6.358 ( 1.252 1.778 0.969) 2.381 6.385 ( 0.532 -0.854 0.553) 1.148 6.799 ( 1.011 0.499 -2.578) 2.814 6.804 ( -0.820 0.003 0.071) 0.823 11.373 ( 1.094 0.528 2.564) 2.837 11.384 ( 0.986 -0.441 2.464) 2.690 11.700 ( -2.403 1.113 -4.754) 5.442 11.727 ( -4.294 -1.240 -5.795) 7.318 12.007 ( 1.540 0.455 0.225) 1.621 12.024 ( 0.666 -0.632 -0.740) 1.179 12.418 ( -0.721 0.379 -0.052) 0.816 12.425 ( -1.151 -0.206 0.315) 1.211 13.395 ( 0.438 0.242 0.076) 0.506 13.399 ( 0.103 -0.204 0.308) 0.384 13.415 ( 0.153 0.060 -0.430) 0.460 13.416 ( 0.271 -0.025 -0.633) 0.689 13.716 ( -0.114 0.028 0.511) 0.525 13.719 ( 0.342 -0.212 -0.378) 0.552 15.030 ( 0.298 0.062 -0.174) 0.351 15.031 ( -0.070 -0.027 0.367) 0.375 17.187 ( 0.903 0.497 -0.621) 1.203 17.188 ( 0.027 0.375 0.681) 0.778 17.466 ( 1.031 1.856 0.395) 2.160 17.513 ( -2.505 -2.519 3.176) 4.766 36.219 ( -0.049 0.084 -0.158) 0.185 36.220 ( -0.048 -0.049 -0.249) 0.258 36.539 ( 0.063 0.032 0.094) 0.118 36.539 ( -0.089 -0.029 0.308) 0.322 ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.501 ( -3.366 1.175 0.877) 3.671 0.501 ( 3.366 1.175 -0.877) 3.671 0.620 ( 5.193 -3.198 -5.233) 8.036 0.620 ( -5.193 -3.198 5.233) 8.036 0.740 ( 1.754 -0.913 -1.348) 2.393 0.740 ( -1.754 -0.913 1.348) 2.393 0.862 ( -0.320 -0.249 -2.494) 2.526 0.862 ( 0.320 -0.249 2.494) 2.526 0.908 ( -0.604 -0.297 -1.893) 2.009 0.908 ( 0.604 -0.297 1.893) 2.009 0.936 ( 2.538 1.429 -3.145) 4.287 0.936 ( -2.538 1.429 3.145) 4.287 1.011 ( -1.307 1.165 -1.092) 2.063 1.011 ( 1.307 1.165 1.092) 2.063 1.034 ( -0.964 -0.288 -2.107) 2.335 1.034 ( 0.964 -0.288 2.107) 2.335 1.079 ( -0.575 -0.055 -0.303) 0.652 1.079 ( 0.575 -0.055 0.303) 0.652 1.237 ( -0.367 1.324 -0.196) 1.388 1.237 ( 0.367 1.324 0.196) 1.388 1.294 ( 0.003 -0.682 -0.961) 1.179 1.294 ( -0.003 -0.682 0.961) 1.179 1.334 ( 0.355 1.054 -1.872) 2.177 1.334 ( -0.355 1.054 1.872) 2.177 1.344 ( -0.475 -0.261 -0.935) 1.081 1.344 ( 0.475 -0.261 0.935) 1.081 1.386 ( -0.500 0.406 -0.510) 0.822 1.386 ( 0.500 0.406 0.510) 0.822 1.410 ( 0.058 -0.131 -0.534) 0.553 1.410 ( -0.058 -0.131 0.534) 0.553 1.481 ( -0.826 0.632 -0.730) 1.270 1.481 ( 0.826 0.632 0.730) 1.270 1.494 ( -0.058 1.538 -2.004) 2.527 1.494 ( 0.058 1.538 2.004) 2.527 1.518 ( 0.799 0.447 -1.090) 1.424 1.518 ( -0.799 0.447 1.090) 1.424 1.544 ( -0.063 -2.423 -1.823) 3.033 1.544 ( 0.063 -2.423 1.823) 3.033 1.594 ( -1.069 0.551 -0.080) 1.206 1.594 ( 1.069 0.551 0.080) 1.206 1.629 ( 0.463 -1.245 -0.603) 1.459 1.629 ( -0.463 -1.245 0.603) 1.459 1.654 ( -0.500 -0.187 -0.886) 1.035 1.654 ( 0.500 -0.187 0.886) 1.035 1.666 ( -0.056 -0.322 -0.544) 0.634 1.666 ( 0.056 -0.322 0.544) 0.634 1.733 ( 0.311 0.627 -1.073) 1.280 1.733 ( -0.311 0.627 1.073) 1.280 1.769 ( -0.037 -1.667 -0.705) 1.811 1.769 ( 0.037 -1.667 0.705) 1.811 1.847 ( -0.425 1.050 -1.847) 2.167 1.847 ( 0.425 1.050 1.847) 2.167 1.857 ( -0.160 0.191 -1.100) 1.128 1.857 ( 0.160 0.191 1.100) 1.128 1.928 ( 0.392 0.317 -0.497) 0.708 1.928 ( -0.392 0.317 0.497) 0.708 1.935 ( 0.055 -0.127 -1.071) 1.080 1.935 ( -0.055 -0.127 1.071) 1.080 2.008 ( -0.326 0.724 -0.323) 0.858 2.008 ( 0.326 0.724 0.323) 0.858 2.028 ( 0.420 -0.679 -0.778) 1.115 2.028 ( -0.420 -0.679 0.778) 1.115 2.137 ( 0.009 -0.179 -0.300) 0.349 2.137 ( -0.009 -0.179 0.300) 0.349 2.194 ( 0.151 -0.366 -0.367) 0.540 2.194 ( -0.151 -0.366 0.367) 0.540 2.227 ( 0.142 -0.297 -0.133) 0.355 2.227 ( -0.142 -0.297 0.133) 0.355 2.327 ( 0.213 -0.444 -0.491) 0.696 2.327 ( -0.213 -0.444 0.491) 0.696 2.371 ( 0.335 -0.245 -0.372) 0.557 2.371 ( -0.335 -0.245 0.372) 0.557 2.398 ( 0.099 0.721 -0.523) 0.896 2.398 ( -0.099 0.721 0.523) 0.896 2.468 ( 0.033 -0.445 -0.611) 0.757 2.468 ( -0.033 -0.445 0.611) 0.757 2.505 ( 0.653 1.561 -0.776) 1.861 2.505 ( -0.653 1.561 0.776) 1.861 2.539 ( -0.107 -0.784 -0.391) 0.882 2.539 ( 0.107 -0.784 0.391) 0.882 2.585 ( -0.105 0.323 -0.475) 0.584 2.585 ( 0.105 0.323 0.475) 0.584 2.634 ( -0.088 -0.162 -0.105) 0.212 2.634 ( 0.088 -0.162 0.105) 0.212 2.721 ( -0.145 0.103 0.019) 0.179 2.721 ( 0.145 0.103 -0.019) 0.179 2.815 ( -0.388 0.631 0.007) 0.741 2.815 ( 0.388 0.631 -0.007) 0.741 2.832 ( 0.232 -0.794 -0.374) 0.908 2.832 ( -0.232 -0.794 0.374) 0.908 2.890 ( 0.115 1.646 -0.379) 1.693 2.890 ( -0.115 1.646 0.379) 1.693 2.961 ( -0.014 -1.172 -0.999) 1.540 2.961 ( 0.014 -1.172 0.999) 1.540 3.062 ( -0.585 0.110 -2.280) 2.356 3.062 ( 0.585 0.110 2.280) 2.356 3.072 ( -1.232 -0.948 -2.750) 3.159 3.072 ( 1.232 -0.948 2.750) 3.159 3.114 ( -0.821 1.102 -1.271) 1.872 3.114 ( 0.821 1.102 1.271) 1.872 3.124 ( -0.137 0.011 -2.157) 2.162 3.124 ( 0.137 0.011 2.157) 2.162 3.228 ( 0.195 -0.940 -1.687) 1.941 3.228 ( -0.195 -0.940 1.687) 1.941 3.287 ( 1.082 0.265 -1.438) 1.819 3.287 ( -1.082 0.265 1.438) 1.819 3.394 ( 0.482 -0.783 -1.051) 1.397 3.394 ( -0.482 -0.783 1.051) 1.397 3.690 ( 0.193 1.939 -0.826) 2.117 3.690 ( -0.193 1.939 0.826) 2.117 3.734 ( -0.162 -0.503 -0.123) 0.542 3.734 ( 0.162 -0.503 0.123) 0.542 3.810 ( 0.013 -0.449 -1.034) 1.127 3.810 ( -0.013 -0.449 1.034) 1.127 3.888 ( -0.266 -0.818 -0.026) 0.860 3.888 ( 0.266 -0.818 0.026) 0.860 3.953 ( 0.279 1.167 -0.996) 1.560 3.953 ( -0.279 1.167 0.996) 1.560 4.081 ( 0.237 0.256 -0.302) 0.462 4.081 ( -0.237 0.256 0.302) 0.462 4.241 ( 0.432 -0.782 -1.142) 1.450 4.241 ( -0.432 -0.782 1.142) 1.450 4.274 ( 0.210 0.239 -0.534) 0.621 4.274 ( -0.210 0.239 0.534) 0.621 4.287 ( 0.217 -0.807 -0.435) 0.942 4.287 ( -0.217 -0.807 0.435) 0.942 4.355 ( 0.033 0.262 -0.480) 0.547 4.355 ( -0.033 0.262 0.480) 0.547 4.386 ( -0.250 0.125 -0.226) 0.360 4.386 ( 0.250 0.125 0.226) 0.360 4.484 ( 0.362 0.394 -0.794) 0.957 4.484 ( -0.362 0.394 0.794) 0.957 4.550 ( -0.027 0.790 -0.374) 0.874 4.550 ( 0.027 0.790 0.374) 0.874 4.685 ( 0.167 -0.338 -0.205) 0.429 4.685 ( -0.167 -0.338 0.205) 0.429 4.873 ( 0.557 -1.114 -1.201) 1.731 4.873 ( -0.557 -1.114 1.201) 1.731 4.916 ( -0.082 0.904 -1.414) 1.680 4.916 ( 0.082 0.904 1.414) 1.680 4.998 ( 0.063 -0.403 -1.419) 1.477 4.998 ( -0.063 -0.403 1.419) 1.477 5.248 ( 0.602 -0.184 -0.302) 0.699 5.248 ( -0.602 -0.184 0.302) 0.699 5.324 ( -0.232 -0.113 -0.197) 0.324 5.324 ( 0.232 -0.113 0.197) 0.324 5.418 ( -0.224 0.478 -0.418) 0.674 5.418 ( 0.224 0.478 0.418) 0.674 5.433 ( -0.133 -0.534 -1.056) 1.191 5.433 ( 0.133 -0.534 1.056) 1.191 5.519 ( 0.227 0.108 -0.419) 0.489 5.519 ( -0.227 0.108 0.419) 0.489 5.618 ( -0.471 -0.204 -0.401) 0.652 5.618 ( 0.471 -0.204 0.401) 0.652 5.687 ( -0.017 -0.115 -0.434) 0.449 5.687 ( 0.017 -0.115 0.434) 0.449 5.723 ( -0.582 0.992 -0.693) 1.343 5.723 ( 0.582 0.992 0.693) 1.343 5.809 ( -1.441 0.300 -0.926) 1.739 5.809 ( 1.441 0.300 0.926) 1.739 6.121 ( 0.161 3.238 -1.137) 3.436 6.121 ( -0.161 3.238 1.137) 3.436 6.196 ( 0.921 -3.837 -1.947) 4.400 6.196 ( -0.921 -3.837 1.947) 4.400 6.383 ( -0.492 0.324 -0.853) 1.037 6.383 ( 0.492 0.324 0.853) 1.037 6.796 ( 1.036 0.281 -1.380) 1.748 6.796 ( -1.036 0.281 1.380) 1.748 11.404 ( -0.326 0.134 -0.307) 0.468 11.404 ( 0.326 0.134 0.307) 0.468 11.651 ( -0.246 0.102 -0.556) 0.617 11.651 ( 0.246 0.102 0.556) 0.617 12.028 ( 1.651 -0.209 -2.382) 2.906 12.028 ( -1.651 -0.209 2.382) 2.906 12.413 ( -0.096 0.037 -0.001) 0.103 12.413 ( 0.096 0.037 0.001) 0.103 13.401 ( -0.165 0.052 0.047) 0.179 13.401 ( 0.165 0.052 -0.047) 0.179 13.414 ( 0.037 0.005 -0.130) 0.136 13.414 ( -0.037 0.005 0.130) 0.136 13.719 ( 0.191 -0.105 -0.468) 0.516 13.719 ( -0.191 -0.105 0.468) 0.516 15.032 ( 0.198 0.013 -0.264) 0.330 15.032 ( -0.198 0.013 0.264) 0.330 17.192 ( 0.475 0.399 -0.682) 0.922 17.192 ( -0.475 0.399 0.682) 0.922 17.490 ( 0.630 -0.283 -0.410) 0.803 17.490 ( -0.630 -0.283 0.410) 0.803 36.218 ( -0.017 0.022 -0.060) 0.066 36.218 ( 0.017 0.022 0.060) 0.066 36.540 ( 0.094 0.004 -0.107) 0.142 36.540 ( -0.094 0.004 0.107) 0.142 =================== 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 10.689 14.902 28.007 0.000 -2.410 0.000 3/13824 20.0 2.775 3.784 7.238 0.000 -0.417 0.000 3/13824 30.0 1.468 1.983 3.816 0.000 -0.175 0.000 3/13824 40.0 0.989 1.331 2.564 0.000 -0.103 0.000 3/13824 50.0 0.746 1.003 1.930 0.000 -0.071 0.000 3/13824 60.0 0.600 0.807 1.550 0.000 -0.054 0.000 3/13824 70.0 0.503 0.677 1.297 0.000 -0.043 0.000 3/13824 80.0 0.434 0.584 1.117 0.000 -0.036 0.000 3/13824 90.0 0.381 0.514 0.982 0.000 -0.031 0.000 3/13824 100.0 0.341 0.460 0.876 0.000 -0.028 0.000 3/13824 110.0 0.308 0.416 0.792 0.000 -0.025 0.000 3/13824 120.0 0.282 0.380 0.723 0.000 -0.022 0.000 3/13824 130.0 0.259 0.350 0.665 0.000 -0.020 0.000 3/13824 140.0 0.240 0.325 0.616 0.000 -0.019 0.000 3/13824 150.0 0.224 0.303 0.574 0.000 -0.018 0.000 3/13824 160.0 0.210 0.284 0.537 0.000 -0.016 0.000 3/13824 170.0 0.197 0.267 0.505 0.000 -0.015 0.000 3/13824 180.0 0.186 0.252 0.476 0.000 -0.014 0.000 3/13824 190.0 0.177 0.239 0.451 0.000 -0.014 0.000 3/13824 200.0 0.168 0.227 0.428 0.000 -0.013 0.000 3/13824 210.0 0.160 0.216 0.408 0.000 -0.012 0.000 3/13824 220.0 0.153 0.207 0.389 0.000 -0.012 0.000 3/13824 230.0 0.146 0.198 0.372 0.000 -0.011 0.000 3/13824 240.0 0.140 0.190 0.357 0.000 -0.011 0.000 3/13824 250.0 0.134 0.182 0.342 0.000 -0.010 0.000 3/13824 260.0 0.129 0.175 0.329 0.000 -0.010 0.000 3/13824 270.0 0.125 0.169 0.317 0.000 -0.010 0.000 3/13824 280.0 0.120 0.163 0.306 0.000 -0.009 0.000 3/13824 290.0 0.116 0.157 0.295 0.000 -0.009 0.000 3/13824 300.0 0.112 0.152 0.286 0.000 -0.009 0.000 3/13824 310.0 0.109 0.147 0.276 0.000 -0.008 0.000 3/13824 320.0 0.105 0.143 0.268 0.000 -0.008 0.000 3/13824 330.0 0.102 0.139 0.260 0.000 -0.008 0.000 3/13824 340.0 0.099 0.135 0.252 0.000 -0.008 0.000 3/13824 350.0 0.096 0.131 0.245 0.000 -0.008 0.000 3/13824 360.0 0.094 0.127 0.238 0.000 -0.007 0.000 3/13824 370.0 0.091 0.124 0.232 0.000 -0.007 0.000 3/13824 380.0 0.089 0.121 0.226 0.000 -0.007 0.000 3/13824 390.0 0.087 0.118 0.220 0.000 -0.007 0.000 3/13824 400.0 0.085 0.115 0.215 0.000 -0.007 0.000 3/13824 410.0 0.082 0.112 0.209 0.000 -0.006 0.000 3/13824 420.0 0.081 0.109 0.204 0.000 -0.006 0.000 3/13824 430.0 0.079 0.107 0.200 0.000 -0.006 0.000 3/13824 440.0 0.077 0.105 0.195 0.000 -0.006 0.000 3/13824 450.0 0.075 0.102 0.191 0.000 -0.006 0.000 3/13824 460.0 0.074 0.100 0.187 0.000 -0.006 0.000 3/13824 470.0 0.072 0.098 0.183 0.000 -0.006 0.000 3/13824 480.0 0.071 0.096 0.179 0.000 -0.006 0.000 3/13824 490.0 0.069 0.094 0.175 0.000 -0.005 0.000 3/13824 500.0 0.068 0.092 0.172 0.000 -0.005 0.000 3/13824 510.0 0.067 0.091 0.169 0.000 -0.005 0.000 3/13824 520.0 0.065 0.089 0.165 0.000 -0.005 0.000 3/13824 530.0 0.064 0.087 0.162 0.000 -0.005 0.000 3/13824 540.0 0.063 0.086 0.159 0.000 -0.005 0.000 3/13824 550.0 0.062 0.084 0.156 0.000 -0.005 0.000 3/13824 560.0 0.061 0.083 0.154 0.000 -0.005 0.000 3/13824 570.0 0.060 0.081 0.151 0.000 -0.005 0.000 3/13824 580.0 0.059 0.080 0.148 0.000 -0.005 0.000 3/13824 590.0 0.058 0.078 0.146 0.000 -0.005 0.000 3/13824 600.0 0.057 0.077 0.144 0.000 -0.004 0.000 3/13824 610.0 0.056 0.076 0.141 0.000 -0.004 0.000 3/13824 620.0 0.055 0.075 0.139 0.000 -0.004 0.000 3/13824 630.0 0.054 0.074 0.137 0.000 -0.004 0.000 3/13824 640.0 0.053 0.072 0.135 0.000 -0.004 0.000 3/13824 650.0 0.052 0.071 0.133 0.000 -0.004 0.000 3/13824 660.0 0.052 0.070 0.131 0.000 -0.004 0.000 3/13824 670.0 0.051 0.069 0.129 0.000 -0.004 0.000 3/13824 680.0 0.050 0.068 0.127 0.000 -0.004 0.000 3/13824 690.0 0.049 0.067 0.125 0.000 -0.004 0.000 3/13824 700.0 0.049 0.066 0.123 0.000 -0.004 0.000 3/13824 710.0 0.048 0.065 0.121 0.000 -0.004 0.000 3/13824 720.0 0.047 0.065 0.120 0.000 -0.004 0.000 3/13824 730.0 0.047 0.064 0.118 0.000 -0.004 0.000 3/13824 740.0 0.046 0.063 0.117 0.000 -0.004 0.000 3/13824 750.0 0.045 0.062 0.115 0.000 -0.004 0.000 3/13824 760.0 0.045 0.061 0.114 0.000 -0.004 0.000 3/13824 770.0 0.044 0.060 0.112 0.000 -0.004 0.000 3/13824 780.0 0.044 0.060 0.111 0.000 -0.003 0.000 3/13824 790.0 0.043 0.059 0.109 0.000 -0.003 0.000 3/13824 800.0 0.043 0.058 0.108 0.000 -0.003 0.000 3/13824 810.0 0.042 0.057 0.107 0.000 -0.003 0.000 3/13824 820.0 0.042 0.057 0.105 0.000 -0.003 0.000 3/13824 830.0 0.041 0.056 0.104 0.000 -0.003 0.000 3/13824 840.0 0.041 0.055 0.103 0.000 -0.003 0.000 3/13824 850.0 0.040 0.055 0.102 0.000 -0.003 0.000 3/13824 860.0 0.040 0.054 0.100 0.000 -0.003 0.000 3/13824 870.0 0.039 0.054 0.099 0.000 -0.003 0.000 3/13824 880.0 0.039 0.053 0.098 0.000 -0.003 0.000 3/13824 890.0 0.038 0.052 0.097 0.000 -0.003 0.000 3/13824 900.0 0.038 0.052 0.096 0.000 -0.003 0.000 3/13824 910.0 0.038 0.051 0.095 0.000 -0.003 0.000 3/13824 920.0 0.037 0.051 0.094 0.000 -0.003 0.000 3/13824 930.0 0.037 0.050 0.093 0.000 -0.003 0.000 3/13824 940.0 0.036 0.050 0.092 0.000 -0.003 0.000 3/13824 950.0 0.036 0.049 0.091 0.000 -0.003 0.000 3/13824 960.0 0.036 0.049 0.090 0.000 -0.003 0.000 3/13824 970.0 0.035 0.048 0.089 0.000 -0.003 0.000 3/13824 980.0 0.035 0.048 0.088 0.000 -0.003 0.000 3/13824 990.0 0.035 0.047 0.087 0.000 -0.003 0.000 3/13824 1000.0 0.034 0.047 0.086 0.000 -0.003 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 08:24:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|