----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:21:18]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.911746160660194 0.000000000000000 0.000000000000000 b 0.000000000000000 8.614267210000001 0.000000000000000 c -0.024143203331565 0.000000000000000 13.753992109573622 Atomic positions (fractional): *1 Ba 0.49994755231366 0.02875856841969 0.17683781395249 137.327 2 Ba 0.50005244768634 0.52875856841969 0.32316218604751 137.327 3 Ba 0.50005244768634 0.97124143158031 0.82316218604751 137.327 4 Ba 0.49994755231366 0.47124143158031 0.67683781395249 137.327 *5 Ba 0.74861059142899 0.57107811877664 0.00795109184682 137.327 6 Ba 0.25138940857101 0.07107811877664 0.49204890815319 137.327 7 Ba 0.25138940857101 0.42892188122336 0.99204890815319 137.327 8 Ba 0.74861059142899 0.92892188122336 0.50795109184681 137.327 *9 Cs 0.98931986547811 0.05663477110905 0.16644201559649 132.905 10 Cs 0.01068013452190 0.55663477110905 0.33355798440350 132.905 11 Cs 0.01068013452190 0.94336522889095 0.83355798440351 132.905 12 Cs 0.98931986547811 0.44336522889095 0.66644201559649 132.905 *13 Br 0.71594748100035 0.95305636784411 0.00212224008114 79.904 14 Br 0.28405251899965 0.45305636784411 0.49787775991886 79.904 15 Br 0.28405251899965 0.04694363215589 0.99787775991886 79.904 16 Br 0.71594748100035 0.54694363215589 0.50212224008114 79.904 *17 Br 0.27322639957015 0.30783998610052 0.21946130377734 79.904 18 Br 0.72677360042985 0.80783998610052 0.28053869622266 79.904 19 Br 0.72677360042985 0.69216001389948 0.78053869622266 79.904 20 Br 0.27322639957015 0.19216001389948 0.71946130377734 79.904 *21 Br 0.54031553877521 0.16416929924221 0.40108241746800 79.904 22 Br 0.45968446122479 0.66416929924221 0.09891758253200 79.904 23 Br 0.45968446122479 0.83583070075779 0.59891758253200 79.904 24 Br 0.54031553877521 0.33583070075779 0.90108241746800 79.904 *25 Br 0.71178097168965 0.33342382453871 0.18675511553974 79.904 26 Br 0.28821902831035 0.83342382453871 0.31324488446026 79.904 27 Br 0.28821902831035 0.66657617546129 0.81324488446026 79.904 28 Br 0.71178097168965 0.16657617546129 0.68675511553974 79.904 *29 Br 0.96105271447063 0.17686262696630 0.41935270517653 79.904 30 Br 0.03894728552937 0.67686262696630 0.08064729482347 79.904 31 Br 0.03894728552937 0.82313737303370 0.58064729482347 79.904 32 Br 0.96105271447063 0.32313737303370 0.91935270517653 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.911746160660194 0.000000000000000 0.000000000000000 b 0.000000000000000 8.614267210000001 0.000000000000000 c -0.024143203331565 0.000000000000000 13.753992109573622 Atomic positions (fractional): *1 Ba 0.49994755231366 0.02875856841969 0.17683781395249 137.327 > 1 2 Ba 0.50005244768634 0.52875856841969 0.32316218604751 137.327 > 2 3 Ba 0.50005244768634 0.97124143158031 0.82316218604751 137.327 > 3 4 Ba 0.49994755231366 0.47124143158031 0.67683781395249 137.327 > 4 *5 Ba 0.74861059142899 0.57107811877664 0.00795109184682 137.327 > 5 6 Ba 0.25138940857101 0.07107811877664 0.49204890815319 137.327 > 6 7 Ba 0.25138940857101 0.42892188122336 0.99204890815319 137.327 > 7 8 Ba 0.74861059142899 0.92892188122336 0.50795109184681 137.327 > 8 *9 Cs 0.98931986547811 0.05663477110905 0.16644201559649 132.905 > 9 10 Cs 0.01068013452190 0.55663477110905 0.33355798440350 132.905 > 10 11 Cs 0.01068013452190 0.94336522889095 0.83355798440351 132.905 > 11 12 Cs 0.98931986547811 0.44336522889095 0.66644201559649 132.905 > 12 *13 Br 0.71594748100035 0.95305636784411 0.00212224008114 79.904 > 13 14 Br 0.28405251899965 0.45305636784411 0.49787775991886 79.904 > 14 15 Br 0.28405251899965 0.04694363215589 0.99787775991886 79.904 > 15 16 Br 0.71594748100035 0.54694363215589 0.50212224008114 79.904 > 16 *17 Br 0.27322639957015 0.30783998610052 0.21946130377734 79.904 > 17 18 Br 0.72677360042985 0.80783998610052 0.28053869622266 79.904 > 18 19 Br 0.72677360042985 0.69216001389948 0.78053869622266 79.904 > 19 20 Br 0.27322639957015 0.19216001389948 0.71946130377734 79.904 > 20 *21 Br 0.54031553877521 0.16416929924221 0.40108241746800 79.904 > 21 22 Br 0.45968446122479 0.66416929924221 0.09891758253200 79.904 > 22 23 Br 0.45968446122479 0.83583070075779 0.59891758253200 79.904 > 23 24 Br 0.54031553877521 0.33583070075779 0.90108241746800 79.904 > 24 *25 Br 0.71178097168965 0.33342382453871 0.18675511553974 79.904 > 25 26 Br 0.28821902831035 0.83342382453871 0.31324488446026 79.904 > 26 27 Br 0.28821902831035 0.66657617546129 0.81324488446026 79.904 > 27 28 Br 0.71178097168965 0.16657617546129 0.68675511553974 79.904 > 28 *29 Br 0.96105271447063 0.17686262696630 0.41935270517653 79.904 > 29 30 Br 0.03894728552937 0.67686262696630 0.08064729482347 79.904 > 30 31 Br 0.03894728552937 0.82313737303370 0.58064729482347 79.904 > 31 32 Br 0.96105271447063 0.32313737303370 0.91935270517653 79.904 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.823492321320387 0.000000000000000 0.000000000000000 b 0.000000000000000 17.228534420000003 0.000000000000000 c -0.024143203331565 0.000000000000000 13.753992109573622 Atomic positions (fractional): *1 Ba 0.24997377615683 0.01437928420985 0.17683781395249 137.327 > 1 2 Ba 0.74997377615683 0.01437928420985 0.17683781395249 137.327 > 1 3 Ba 0.24997377615683 0.51437928420985 0.17683781395249 137.327 > 1 4 Ba 0.74997377615683 0.51437928420985 0.17683781395249 137.327 > 1 5 Ba 0.25002622384317 0.26437928420985 0.32316218604751 137.327 > 2 6 Ba 0.75002622384317 0.26437928420985 0.32316218604751 137.327 > 2 7 Ba 0.25002622384317 0.76437928420985 0.32316218604751 137.327 > 2 8 Ba 0.75002622384317 0.76437928420985 0.32316218604751 137.327 > 2 9 Ba 0.25002622384317 0.48562071579015 0.82316218604751 137.327 > 3 10 Ba 0.75002622384317 0.48562071579015 0.82316218604751 137.327 > 3 11 Ba 0.25002622384317 0.98562071579015 0.82316218604751 137.327 > 3 12 Ba 0.75002622384317 0.98562071579015 0.82316218604751 137.327 > 3 13 Ba 0.24997377615683 0.23562071579015 0.67683781395249 137.327 > 4 14 Ba 0.74997377615683 0.23562071579015 0.67683781395249 137.327 > 4 15 Ba 0.24997377615683 0.73562071579015 0.67683781395249 137.327 > 4 16 Ba 0.74997377615683 0.73562071579015 0.67683781395249 137.327 > 4 *17 Ba 0.37430529571449 0.28553905938832 0.00795109184682 137.327 > 5 18 Ba 0.87430529571449 0.28553905938832 0.00795109184682 137.327 > 5 19 Ba 0.37430529571449 0.78553905938832 0.00795109184682 137.327 > 5 20 Ba 0.87430529571449 0.78553905938832 0.00795109184682 137.327 > 5 21 Ba 0.12569470428551 0.03553905938832 0.49204890815319 137.327 > 6 22 Ba 0.62569470428551 0.03553905938832 0.49204890815319 137.327 > 6 23 Ba 0.12569470428551 0.53553905938832 0.49204890815319 137.327 > 6 24 Ba 0.62569470428551 0.53553905938832 0.49204890815319 137.327 > 6 25 Ba 0.12569470428551 0.21446094061168 0.99204890815319 137.327 > 7 26 Ba 0.62569470428551 0.21446094061168 0.99204890815319 137.327 > 7 27 Ba 0.12569470428551 0.71446094061168 0.99204890815319 137.327 > 7 28 Ba 0.62569470428551 0.71446094061168 0.99204890815319 137.327 > 7 29 Ba 0.37430529571449 0.46446094061168 0.50795109184681 137.327 > 8 30 Ba 0.87430529571449 0.46446094061168 0.50795109184681 137.327 > 8 31 Ba 0.37430529571449 0.96446094061168 0.50795109184681 137.327 > 8 32 Ba 0.87430529571449 0.96446094061168 0.50795109184681 137.327 > 8 *33 Cs 0.49465993273905 0.02831738555453 0.16644201559649 132.905 > 9 34 Cs 0.99465993273905 0.02831738555453 0.16644201559649 132.905 > 9 35 Cs 0.49465993273905 0.52831738555453 0.16644201559649 132.905 > 9 36 Cs 0.99465993273905 0.52831738555453 0.16644201559649 132.905 > 9 37 Cs 0.00534006726095 0.27831738555453 0.33355798440350 132.905 > 10 38 Cs 0.50534006726095 0.27831738555453 0.33355798440350 132.905 > 10 39 Cs 0.00534006726095 0.77831738555453 0.33355798440350 132.905 > 10 40 Cs 0.50534006726095 0.77831738555453 0.33355798440350 132.905 > 10 41 Cs 0.00534006726095 0.47168261444547 0.83355798440351 132.905 > 11 42 Cs 0.50534006726095 0.47168261444547 0.83355798440351 132.905 > 11 43 Cs 0.00534006726095 0.97168261444547 0.83355798440351 132.905 > 11 44 Cs 0.50534006726095 0.97168261444547 0.83355798440351 132.905 > 11 45 Cs 0.49465993273905 0.22168261444547 0.66644201559649 132.905 > 12 46 Cs 0.99465993273905 0.22168261444547 0.66644201559649 132.905 > 12 47 Cs 0.49465993273905 0.72168261444547 0.66644201559649 132.905 > 12 48 Cs 0.99465993273905 0.72168261444547 0.66644201559649 132.905 > 12 *49 Br 0.35797374050017 0.47652818392205 0.00212224008114 79.904 > 13 50 Br 0.85797374050017 0.47652818392205 0.00212224008114 79.904 > 13 51 Br 0.35797374050017 0.97652818392205 0.00212224008114 79.904 > 13 52 Br 0.85797374050017 0.97652818392205 0.00212224008114 79.904 > 13 53 Br 0.14202625949983 0.22652818392205 0.49787775991886 79.904 > 14 54 Br 0.64202625949983 0.22652818392205 0.49787775991886 79.904 > 14 55 Br 0.14202625949983 0.72652818392205 0.49787775991886 79.904 > 14 56 Br 0.64202625949983 0.72652818392205 0.49787775991886 79.904 > 14 57 Br 0.14202625949983 0.02347181607795 0.99787775991886 79.904 > 15 58 Br 0.64202625949983 0.02347181607795 0.99787775991886 79.904 > 15 59 Br 0.14202625949983 0.52347181607795 0.99787775991886 79.904 > 15 60 Br 0.64202625949983 0.52347181607795 0.99787775991886 79.904 > 15 61 Br 0.35797374050017 0.27347181607795 0.50212224008114 79.904 > 16 62 Br 0.85797374050017 0.27347181607795 0.50212224008114 79.904 > 16 63 Br 0.35797374050017 0.77347181607795 0.50212224008114 79.904 > 16 64 Br 0.85797374050017 0.77347181607795 0.50212224008114 79.904 > 16 *65 Br 0.13661319978508 0.15391999305026 0.21946130377734 79.904 > 17 66 Br 0.63661319978508 0.15391999305026 0.21946130377734 79.904 > 17 67 Br 0.13661319978508 0.65391999305026 0.21946130377734 79.904 > 17 68 Br 0.63661319978508 0.65391999305026 0.21946130377734 79.904 > 17 69 Br 0.36338680021492 0.40391999305026 0.28053869622266 79.904 > 18 70 Br 0.86338680021492 0.40391999305026 0.28053869622266 79.904 > 18 71 Br 0.36338680021492 0.90391999305026 0.28053869622266 79.904 > 18 72 Br 0.86338680021492 0.90391999305026 0.28053869622266 79.904 > 18 73 Br 0.36338680021492 0.34608000694974 0.78053869622266 79.904 > 19 74 Br 0.86338680021492 0.34608000694974 0.78053869622266 79.904 > 19 75 Br 0.36338680021492 0.84608000694974 0.78053869622266 79.904 > 19 76 Br 0.86338680021492 0.84608000694974 0.78053869622266 79.904 > 19 77 Br 0.13661319978508 0.09608000694974 0.71946130377734 79.904 > 20 78 Br 0.63661319978508 0.09608000694974 0.71946130377734 79.904 > 20 79 Br 0.13661319978508 0.59608000694974 0.71946130377734 79.904 > 20 80 Br 0.63661319978508 0.59608000694974 0.71946130377734 79.904 > 20 *81 Br 0.27015776938760 0.08208464962111 0.40108241746800 79.904 > 21 82 Br 0.77015776938760 0.08208464962111 0.40108241746800 79.904 > 21 83 Br 0.27015776938760 0.58208464962111 0.40108241746800 79.904 > 21 84 Br 0.77015776938760 0.58208464962111 0.40108241746800 79.904 > 21 85 Br 0.22984223061240 0.33208464962111 0.09891758253200 79.904 > 22 86 Br 0.72984223061240 0.33208464962111 0.09891758253200 79.904 > 22 87 Br 0.22984223061240 0.83208464962111 0.09891758253200 79.904 > 22 88 Br 0.72984223061240 0.83208464962111 0.09891758253200 79.904 > 22 89 Br 0.22984223061240 0.41791535037889 0.59891758253200 79.904 > 23 90 Br 0.72984223061240 0.41791535037889 0.59891758253200 79.904 > 23 91 Br 0.22984223061240 0.91791535037889 0.59891758253200 79.904 > 23 92 Br 0.72984223061240 0.91791535037889 0.59891758253200 79.904 > 23 93 Br 0.27015776938760 0.16791535037889 0.90108241746800 79.904 > 24 94 Br 0.77015776938760 0.16791535037889 0.90108241746800 79.904 > 24 95 Br 0.27015776938760 0.66791535037889 0.90108241746800 79.904 > 24 96 Br 0.77015776938760 0.66791535037889 0.90108241746800 79.904 > 24 *97 Br 0.35589048584482 0.16671191226936 0.18675511553974 79.904 > 25 98 Br 0.85589048584482 0.16671191226936 0.18675511553974 79.904 > 25 99 Br 0.35589048584482 0.66671191226936 0.18675511553974 79.904 > 25 100 Br 0.85589048584482 0.66671191226936 0.18675511553974 79.904 > 25 101 Br 0.14410951415518 0.41671191226936 0.31324488446026 79.904 > 26 102 Br 0.64410951415518 0.41671191226936 0.31324488446026 79.904 > 26 103 Br 0.14410951415518 0.91671191226936 0.31324488446026 79.904 > 26 104 Br 0.64410951415518 0.91671191226936 0.31324488446026 79.904 > 26 105 Br 0.14410951415518 0.33328808773064 0.81324488446026 79.904 > 27 106 Br 0.64410951415518 0.33328808773064 0.81324488446026 79.904 > 27 107 Br 0.14410951415518 0.83328808773064 0.81324488446026 79.904 > 27 108 Br 0.64410951415518 0.83328808773064 0.81324488446026 79.904 > 27 109 Br 0.35589048584482 0.08328808773064 0.68675511553974 79.904 > 28 110 Br 0.85589048584482 0.08328808773064 0.68675511553974 79.904 > 28 111 Br 0.35589048584482 0.58328808773064 0.68675511553974 79.904 > 28 112 Br 0.85589048584482 0.58328808773064 0.68675511553974 79.904 > 28 *113 Br 0.48052635723531 0.08843131348315 0.41935270517653 79.904 > 29 114 Br 0.98052635723531 0.08843131348315 0.41935270517653 79.904 > 29 115 Br 0.48052635723531 0.58843131348315 0.41935270517653 79.904 > 29 116 Br 0.98052635723531 0.58843131348315 0.41935270517653 79.904 > 29 117 Br 0.01947364276469 0.33843131348315 0.08064729482347 79.904 > 30 118 Br 0.51947364276469 0.33843131348315 0.08064729482347 79.904 > 30 119 Br 0.01947364276469 0.83843131348315 0.08064729482347 79.904 > 30 120 Br 0.51947364276469 0.83843131348315 0.08064729482347 79.904 > 30 121 Br 0.01947364276469 0.41156868651685 0.58064729482347 79.904 > 31 122 Br 0.51947364276469 0.41156868651685 0.58064729482347 79.904 > 31 123 Br 0.01947364276469 0.91156868651685 0.58064729482347 79.904 > 31 124 Br 0.51947364276469 0.91156868651685 0.58064729482347 79.904 > 31 125 Br 0.48052635723531 0.16156868651685 0.91935270517653 79.904 > 32 126 Br 0.98052635723531 0.16156868651685 0.91935270517653 79.904 > 32 127 Br 0.48052635723531 0.66156868651685 0.91935270517653 79.904 > 32 128 Br 0.98052635723531 0.66156868651685 0.91935270517653 79.904 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3893531 0.0000000 -0.0111644 0.0000000 3.4202842 0.0000000 -0.0111641 0.0000000 3.4222461 -------------------------- Born effective charges -------------------------- 1 Ba 2.2588174 -0.0559347 -0.0119567 -0.0979876 2.6733472 0.1011186 0.0184677 0.0492872 2.6671294 2 Ba 2.2588174 0.0559347 -0.0119567 0.0979876 2.6733472 -0.1011186 0.0184677 -0.0492872 2.6671294 3 Ba 2.2588174 -0.0559347 -0.0119567 -0.0979876 2.6733472 0.1011186 0.0184677 0.0492872 2.6671294 4 Ba 2.2588174 0.0559347 -0.0119567 0.0979876 2.6733472 -0.1011186 0.0184677 -0.0492872 2.6671294 5 Ba 2.6922287 -0.0666576 -0.0214160 -0.0255531 2.4986000 -0.0572393 -0.0188192 0.0297799 2.4490245 6 Ba 2.6922287 0.0666576 -0.0214160 0.0255531 2.4986000 0.0572393 -0.0188192 -0.0297799 2.4490245 7 Ba 2.6922287 -0.0666576 -0.0214160 -0.0255531 2.4986000 -0.0572393 -0.0188192 0.0297799 2.4490245 8 Ba 2.6922287 0.0666576 -0.0214160 0.0255531 2.4986000 0.0572393 -0.0188192 -0.0297799 2.4490245 9 Cs 1.4988135 0.0338399 0.0066238 0.0263143 1.2945854 0.0560348 -0.0199805 0.0918809 1.2976727 10 Cs 1.4988135 -0.0338399 0.0066238 -0.0263143 1.2945854 -0.0560348 -0.0199805 -0.0918809 1.2976727 11 Cs 1.4988135 0.0338399 0.0066238 0.0263143 1.2945854 0.0560348 -0.0199805 0.0918809 1.2976727 12 Cs 1.4988135 -0.0338399 0.0066238 -0.0263143 1.2945854 -0.0560348 -0.0199805 -0.0918809 1.2976727 13 Br -1.2579300 0.1285510 -0.0180438 0.1449870 -1.1590896 -0.0536539 -0.0173128 -0.0793156 -1.4247862 14 Br -1.2579300 -0.1285510 -0.0180438 -0.1449870 -1.1590896 0.0536539 -0.0173128 0.0793156 -1.4247862 15 Br -1.2579300 0.1285510 -0.0180438 0.1449870 -1.1590896 -0.0536539 -0.0173128 -0.0793156 -1.4247862 16 Br -1.2579300 -0.1285510 -0.0180438 -0.1449870 -1.1590896 0.0536539 -0.0173128 0.0793156 -1.4247862 17 Br -1.2629679 0.0119187 -0.1126957 0.0251169 -1.2780793 -0.0011300 -0.1397058 -0.0749032 -1.3605660 18 Br -1.2629679 -0.0119187 -0.1126957 -0.0251169 -1.2780793 0.0011300 -0.1397058 0.0749032 -1.3605660 19 Br -1.2629679 0.0119187 -0.1126957 0.0251169 -1.2780793 -0.0011300 -0.1397058 -0.0749032 -1.3605660 20 Br -1.2629679 -0.0119187 -0.1126957 -0.0251169 -1.2780793 0.0011300 -0.1397058 0.0749032 -1.3605660 21 Br -1.1715787 0.1603853 -0.0327373 0.1256800 -1.3551102 0.1583949 -0.0444491 0.1803525 -1.3483089 22 Br -1.1715787 -0.1603853 -0.0327373 -0.1256800 -1.3551102 -0.1583949 -0.0444491 -0.1803525 -1.3483089 23 Br -1.1715787 0.1603853 -0.0327373 0.1256800 -1.3551102 0.1583949 -0.0444491 0.1803525 -1.3483089 24 Br -1.1715787 -0.1603853 -0.0327373 -0.1256800 -1.3551102 -0.1583949 -0.0444491 -0.1803525 -1.3483089 25 Br -1.2069304 -0.0485145 0.1949583 -0.0881134 -1.4633389 0.0836527 0.2305187 0.0704759 -1.1791558 26 Br -1.2069304 0.0485145 0.1949583 0.0881134 -1.4633389 -0.0836527 0.2305187 -0.0704759 -1.1791558 27 Br -1.2069304 -0.0485145 0.1949583 -0.0881134 -1.4633389 0.0836527 0.2305187 0.0704759 -1.1791558 28 Br -1.2069304 0.0485145 0.1949583 0.0881134 -1.4633389 -0.0836527 0.2305187 -0.0704759 -1.1791558 29 Br -1.5504526 -0.1850017 -0.0047327 -0.1345549 -1.2109146 0.1265751 -0.0087190 0.1410199 -1.1010096 30 Br -1.5504526 0.1850017 -0.0047327 0.1345549 -1.2109146 -0.1265751 -0.0087190 -0.1410199 -1.1010096 31 Br -1.5504526 -0.1850017 -0.0047327 -0.1345549 -1.2109146 0.1265751 -0.0087190 0.1410199 -1.1010096 32 Br -1.5504526 0.1850017 -0.0047327 0.1345549 -1.2109146 -0.1265751 -0.0087190 -0.1410199 -1.1010096 ---------------------------------------------------------------------------- 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: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 16), data: (560, 24) @ (24, 16) |-- (60, 52), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 960 - Time: 1.427 Solver_block: 200 / 960 - Time: 1.332 Solver_block: 300 / 960 - Time: 1.334 Solver_block: 400 / 960 - Time: 1.336 Solver_block: 500 / 960 - Time: 1.331 Solver_block: 600 / 960 - Time: 1.330 Solver_block: 700 / 960 - Time: 1.333 Solver_block: 800 / 960 - Time: 1.337 Solver_block: 900 / 960 - Time: 1.335 Solver_block: 960 / 960 - Time: 0.855 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.307 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 16), data: (560, 24) @ (24, 16) |-- (60, 52), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:22:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:22:25]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.911746160660194 0.000000000000000 0.000000000000000 b 0.000000000000000 8.614267210000001 0.000000000000000 c -0.024143203331565 0.000000000000000 13.753992109573622 Atomic positions (fractional): 1 Ba 0.49994755231366 0.02875856841969 0.17683781395249 137.327 2 Ba 0.50005244768634 0.52875856841969 0.32316218604751 137.327 3 Ba 0.50005244768634 0.97124143158031 0.82316218604751 137.327 4 Ba 0.49994755231366 0.47124143158031 0.67683781395249 137.327 5 Ba 0.74861059142899 0.57107811877664 0.00795109184682 137.327 6 Ba 0.25138940857101 0.07107811877664 0.49204890815319 137.327 7 Ba 0.25138940857101 0.42892188122336 0.99204890815319 137.327 8 Ba 0.74861059142899 0.92892188122336 0.50795109184681 137.327 9 Cs 0.98931986547811 0.05663477110905 0.16644201559649 132.905 10 Cs 0.01068013452190 0.55663477110905 0.33355798440350 132.905 11 Cs 0.01068013452190 0.94336522889095 0.83355798440351 132.905 12 Cs 0.98931986547811 0.44336522889095 0.66644201559649 132.905 13 Br 0.71594748100035 0.95305636784411 0.00212224008114 79.904 14 Br 0.28405251899965 0.45305636784411 0.49787775991886 79.904 15 Br 0.28405251899965 0.04694363215589 0.99787775991886 79.904 16 Br 0.71594748100035 0.54694363215589 0.50212224008114 79.904 17 Br 0.27322639957015 0.30783998610052 0.21946130377734 79.904 18 Br 0.72677360042985 0.80783998610052 0.28053869622266 79.904 19 Br 0.72677360042985 0.69216001389948 0.78053869622266 79.904 20 Br 0.27322639957015 0.19216001389948 0.71946130377734 79.904 21 Br 0.54031553877521 0.16416929924221 0.40108241746800 79.904 22 Br 0.45968446122479 0.66416929924221 0.09891758253200 79.904 23 Br 0.45968446122479 0.83583070075779 0.59891758253200 79.904 24 Br 0.54031553877521 0.33583070075779 0.90108241746800 79.904 25 Br 0.71178097168965 0.33342382453871 0.18675511553974 79.904 26 Br 0.28821902831035 0.83342382453871 0.31324488446026 79.904 27 Br 0.28821902831035 0.66657617546129 0.81324488446026 79.904 28 Br 0.71178097168965 0.16657617546129 0.68675511553974 79.904 29 Br 0.96105271447063 0.17686262696630 0.41935270517653 79.904 30 Br 0.03894728552937 0.67686262696630 0.08064729482347 79.904 31 Br 0.03894728552937 0.82313737303370 0.58064729482347 79.904 32 Br 0.96105271447063 0.32313737303370 0.91935270517653 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.823492321320387 0.000000000000000 0.000000000000000 b 0.000000000000000 17.228534420000003 0.000000000000000 c -0.024143203331565 0.000000000000000 13.753992109573622 Atomic positions (fractional): 1 Ba 0.24997377615683 0.01437928420985 0.17683781395249 137.327 > 1 2 Ba 0.74997377615683 0.01437928420985 0.17683781395249 137.327 > 1 3 Ba 0.24997377615683 0.51437928420985 0.17683781395249 137.327 > 1 4 Ba 0.74997377615683 0.51437928420985 0.17683781395249 137.327 > 1 5 Ba 0.25002622384317 0.26437928420985 0.32316218604751 137.327 > 5 6 Ba 0.75002622384317 0.26437928420985 0.32316218604751 137.327 > 5 7 Ba 0.25002622384317 0.76437928420985 0.32316218604751 137.327 > 5 8 Ba 0.75002622384317 0.76437928420985 0.32316218604751 137.327 > 5 9 Ba 0.25002622384317 0.48562071579015 0.82316218604751 137.327 > 9 10 Ba 0.75002622384317 0.48562071579015 0.82316218604751 137.327 > 9 11 Ba 0.25002622384317 0.98562071579015 0.82316218604751 137.327 > 9 12 Ba 0.75002622384317 0.98562071579015 0.82316218604751 137.327 > 9 13 Ba 0.24997377615683 0.23562071579015 0.67683781395249 137.327 > 13 14 Ba 0.74997377615683 0.23562071579015 0.67683781395249 137.327 > 13 15 Ba 0.24997377615683 0.73562071579015 0.67683781395249 137.327 > 13 16 Ba 0.74997377615683 0.73562071579015 0.67683781395249 137.327 > 13 17 Ba 0.37430529571449 0.28553905938832 0.00795109184682 137.327 > 17 18 Ba 0.87430529571449 0.28553905938832 0.00795109184682 137.327 > 17 19 Ba 0.37430529571449 0.78553905938832 0.00795109184682 137.327 > 17 20 Ba 0.87430529571449 0.78553905938832 0.00795109184682 137.327 > 17 21 Ba 0.12569470428551 0.03553905938832 0.49204890815319 137.327 > 21 22 Ba 0.62569470428551 0.03553905938832 0.49204890815319 137.327 > 21 23 Ba 0.12569470428551 0.53553905938832 0.49204890815319 137.327 > 21 24 Ba 0.62569470428551 0.53553905938832 0.49204890815319 137.327 > 21 25 Ba 0.12569470428551 0.21446094061168 0.99204890815319 137.327 > 25 26 Ba 0.62569470428551 0.21446094061168 0.99204890815319 137.327 > 25 27 Ba 0.12569470428551 0.71446094061168 0.99204890815319 137.327 > 25 28 Ba 0.62569470428551 0.71446094061168 0.99204890815319 137.327 > 25 29 Ba 0.37430529571449 0.46446094061168 0.50795109184681 137.327 > 29 30 Ba 0.87430529571449 0.46446094061168 0.50795109184681 137.327 > 29 31 Ba 0.37430529571449 0.96446094061168 0.50795109184681 137.327 > 29 32 Ba 0.87430529571449 0.96446094061168 0.50795109184681 137.327 > 29 33 Cs 0.49465993273905 0.02831738555453 0.16644201559649 132.905 > 33 34 Cs 0.99465993273905 0.02831738555453 0.16644201559649 132.905 > 33 35 Cs 0.49465993273905 0.52831738555453 0.16644201559649 132.905 > 33 36 Cs 0.99465993273905 0.52831738555453 0.16644201559649 132.905 > 33 37 Cs 0.00534006726095 0.27831738555453 0.33355798440350 132.905 > 37 38 Cs 0.50534006726095 0.27831738555453 0.33355798440350 132.905 > 37 39 Cs 0.00534006726095 0.77831738555453 0.33355798440350 132.905 > 37 40 Cs 0.50534006726095 0.77831738555453 0.33355798440350 132.905 > 37 41 Cs 0.00534006726095 0.47168261444547 0.83355798440351 132.905 > 41 42 Cs 0.50534006726095 0.47168261444547 0.83355798440351 132.905 > 41 43 Cs 0.00534006726095 0.97168261444547 0.83355798440351 132.905 > 41 44 Cs 0.50534006726095 0.97168261444547 0.83355798440351 132.905 > 41 45 Cs 0.49465993273905 0.22168261444547 0.66644201559649 132.905 > 45 46 Cs 0.99465993273905 0.22168261444547 0.66644201559649 132.905 > 45 47 Cs 0.49465993273905 0.72168261444547 0.66644201559649 132.905 > 45 48 Cs 0.99465993273905 0.72168261444547 0.66644201559649 132.905 > 45 49 Br 0.35797374050017 0.47652818392205 0.00212224008114 79.904 > 49 50 Br 0.85797374050017 0.47652818392205 0.00212224008114 79.904 > 49 51 Br 0.35797374050017 0.97652818392205 0.00212224008114 79.904 > 49 52 Br 0.85797374050017 0.97652818392205 0.00212224008114 79.904 > 49 53 Br 0.14202625949983 0.22652818392205 0.49787775991886 79.904 > 53 54 Br 0.64202625949983 0.22652818392205 0.49787775991886 79.904 > 53 55 Br 0.14202625949983 0.72652818392205 0.49787775991886 79.904 > 53 56 Br 0.64202625949983 0.72652818392205 0.49787775991886 79.904 > 53 57 Br 0.14202625949983 0.02347181607795 0.99787775991886 79.904 > 57 58 Br 0.64202625949983 0.02347181607795 0.99787775991886 79.904 > 57 59 Br 0.14202625949983 0.52347181607795 0.99787775991886 79.904 > 57 60 Br 0.64202625949983 0.52347181607795 0.99787775991886 79.904 > 57 61 Br 0.35797374050017 0.27347181607795 0.50212224008114 79.904 > 61 62 Br 0.85797374050017 0.27347181607795 0.50212224008114 79.904 > 61 63 Br 0.35797374050017 0.77347181607795 0.50212224008114 79.904 > 61 64 Br 0.85797374050017 0.77347181607795 0.50212224008114 79.904 > 61 65 Br 0.13661319978508 0.15391999305026 0.21946130377734 79.904 > 65 66 Br 0.63661319978508 0.15391999305026 0.21946130377734 79.904 > 65 67 Br 0.13661319978508 0.65391999305026 0.21946130377734 79.904 > 65 68 Br 0.63661319978508 0.65391999305026 0.21946130377734 79.904 > 65 69 Br 0.36338680021492 0.40391999305026 0.28053869622266 79.904 > 69 70 Br 0.86338680021492 0.40391999305026 0.28053869622266 79.904 > 69 71 Br 0.36338680021492 0.90391999305026 0.28053869622266 79.904 > 69 72 Br 0.86338680021492 0.90391999305026 0.28053869622266 79.904 > 69 73 Br 0.36338680021492 0.34608000694974 0.78053869622266 79.904 > 73 74 Br 0.86338680021492 0.34608000694974 0.78053869622266 79.904 > 73 75 Br 0.36338680021492 0.84608000694974 0.78053869622266 79.904 > 73 76 Br 0.86338680021492 0.84608000694974 0.78053869622266 79.904 > 73 77 Br 0.13661319978508 0.09608000694974 0.71946130377734 79.904 > 77 78 Br 0.63661319978508 0.09608000694974 0.71946130377734 79.904 > 77 79 Br 0.13661319978508 0.59608000694974 0.71946130377734 79.904 > 77 80 Br 0.63661319978508 0.59608000694974 0.71946130377734 79.904 > 77 81 Br 0.27015776938760 0.08208464962111 0.40108241746800 79.904 > 81 82 Br 0.77015776938760 0.08208464962111 0.40108241746800 79.904 > 81 83 Br 0.27015776938760 0.58208464962111 0.40108241746800 79.904 > 81 84 Br 0.77015776938760 0.58208464962111 0.40108241746800 79.904 > 81 85 Br 0.22984223061240 0.33208464962111 0.09891758253200 79.904 > 85 86 Br 0.72984223061240 0.33208464962111 0.09891758253200 79.904 > 85 87 Br 0.22984223061240 0.83208464962111 0.09891758253200 79.904 > 85 88 Br 0.72984223061240 0.83208464962111 0.09891758253200 79.904 > 85 89 Br 0.22984223061240 0.41791535037889 0.59891758253200 79.904 > 89 90 Br 0.72984223061240 0.41791535037889 0.59891758253200 79.904 > 89 91 Br 0.22984223061240 0.91791535037889 0.59891758253200 79.904 > 89 92 Br 0.72984223061240 0.91791535037889 0.59891758253200 79.904 > 89 93 Br 0.27015776938760 0.16791535037889 0.90108241746800 79.904 > 93 94 Br 0.77015776938760 0.16791535037889 0.90108241746800 79.904 > 93 95 Br 0.27015776938760 0.66791535037889 0.90108241746800 79.904 > 93 96 Br 0.77015776938760 0.66791535037889 0.90108241746800 79.904 > 93 97 Br 0.35589048584482 0.16671191226936 0.18675511553974 79.904 > 97 98 Br 0.85589048584482 0.16671191226936 0.18675511553974 79.904 > 97 99 Br 0.35589048584482 0.66671191226936 0.18675511553974 79.904 > 97 100 Br 0.85589048584482 0.66671191226936 0.18675511553974 79.904 > 97 101 Br 0.14410951415518 0.41671191226936 0.31324488446026 79.904 > 101 102 Br 0.64410951415518 0.41671191226936 0.31324488446026 79.904 > 101 103 Br 0.14410951415518 0.91671191226936 0.31324488446026 79.904 > 101 104 Br 0.64410951415518 0.91671191226936 0.31324488446026 79.904 > 101 105 Br 0.14410951415518 0.33328808773064 0.81324488446026 79.904 > 105 106 Br 0.64410951415518 0.33328808773064 0.81324488446026 79.904 > 105 107 Br 0.14410951415518 0.83328808773064 0.81324488446026 79.904 > 105 108 Br 0.64410951415518 0.83328808773064 0.81324488446026 79.904 > 105 109 Br 0.35589048584482 0.08328808773064 0.68675511553974 79.904 > 109 110 Br 0.85589048584482 0.08328808773064 0.68675511553974 79.904 > 109 111 Br 0.35589048584482 0.58328808773064 0.68675511553974 79.904 > 109 112 Br 0.85589048584482 0.58328808773064 0.68675511553974 79.904 > 109 113 Br 0.48052635723531 0.08843131348315 0.41935270517653 79.904 > 113 114 Br 0.98052635723531 0.08843131348315 0.41935270517653 79.904 > 113 115 Br 0.48052635723531 0.58843131348315 0.41935270517653 79.904 > 113 116 Br 0.98052635723531 0.58843131348315 0.41935270517653 79.904 > 113 117 Br 0.01947364276469 0.33843131348315 0.08064729482347 79.904 > 117 118 Br 0.51947364276469 0.33843131348315 0.08064729482347 79.904 > 117 119 Br 0.01947364276469 0.83843131348315 0.08064729482347 79.904 > 117 120 Br 0.51947364276469 0.83843131348315 0.08064729482347 79.904 > 117 121 Br 0.01947364276469 0.41156868651685 0.58064729482347 79.904 > 121 122 Br 0.51947364276469 0.41156868651685 0.58064729482347 79.904 > 121 123 Br 0.01947364276469 0.91156868651685 0.58064729482347 79.904 > 121 124 Br 0.51947364276469 0.91156868651685 0.58064729482347 79.904 > 121 125 Br 0.48052635723531 0.16156868651685 0.91935270517653 79.904 > 125 126 Br 0.98052635723531 0.16156868651685 0.91935270517653 79.904 > 125 127 Br 0.48052635723531 0.66156868651685 0.91935270517653 79.904 > 125 128 Br 0.98052635723531 0.66156868651685 0.91935270517653 79.904 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3893531 0.0000000 -0.0111644 0.0000000 3.4202842 0.0000000 -0.0111641 0.0000000 3.4222461 -------------------------- Born effective charges -------------------------- 1 Ba 2.2588174 -0.0559347 -0.0119567 -0.0979876 2.6733472 0.1011186 0.0184677 0.0492872 2.6671294 2 Ba 2.2588174 0.0559347 -0.0119567 0.0979876 2.6733472 -0.1011186 0.0184677 -0.0492872 2.6671294 3 Ba 2.2588174 -0.0559347 -0.0119567 -0.0979876 2.6733472 0.1011186 0.0184677 0.0492872 2.6671294 4 Ba 2.2588174 0.0559347 -0.0119567 0.0979876 2.6733472 -0.1011186 0.0184677 -0.0492872 2.6671294 5 Ba 2.6922287 -0.0666576 -0.0214160 -0.0255531 2.4986000 -0.0572393 -0.0188192 0.0297799 2.4490245 6 Ba 2.6922287 0.0666576 -0.0214160 0.0255531 2.4986000 0.0572393 -0.0188192 -0.0297799 2.4490245 7 Ba 2.6922287 -0.0666576 -0.0214160 -0.0255531 2.4986000 -0.0572393 -0.0188192 0.0297799 2.4490245 8 Ba 2.6922287 0.0666576 -0.0214160 0.0255531 2.4986000 0.0572393 -0.0188192 -0.0297799 2.4490245 9 Cs 1.4988135 0.0338399 0.0066238 0.0263143 1.2945854 0.0560348 -0.0199805 0.0918809 1.2976727 10 Cs 1.4988135 -0.0338399 0.0066238 -0.0263143 1.2945854 -0.0560348 -0.0199805 -0.0918809 1.2976727 11 Cs 1.4988135 0.0338399 0.0066238 0.0263143 1.2945854 0.0560348 -0.0199805 0.0918809 1.2976727 12 Cs 1.4988135 -0.0338399 0.0066238 -0.0263143 1.2945854 -0.0560348 -0.0199805 -0.0918809 1.2976727 13 Br -1.2579300 0.1285510 -0.0180438 0.1449870 -1.1590896 -0.0536539 -0.0173128 -0.0793156 -1.4247862 14 Br -1.2579300 -0.1285510 -0.0180438 -0.1449870 -1.1590896 0.0536539 -0.0173128 0.0793156 -1.4247862 15 Br -1.2579300 0.1285510 -0.0180438 0.1449870 -1.1590896 -0.0536539 -0.0173128 -0.0793156 -1.4247862 16 Br -1.2579300 -0.1285510 -0.0180438 -0.1449870 -1.1590896 0.0536539 -0.0173128 0.0793156 -1.4247862 17 Br -1.2629679 0.0119187 -0.1126957 0.0251169 -1.2780793 -0.0011300 -0.1397058 -0.0749032 -1.3605660 18 Br -1.2629679 -0.0119187 -0.1126957 -0.0251169 -1.2780793 0.0011300 -0.1397058 0.0749032 -1.3605660 19 Br -1.2629679 0.0119187 -0.1126957 0.0251169 -1.2780793 -0.0011300 -0.1397058 -0.0749032 -1.3605660 20 Br -1.2629679 -0.0119187 -0.1126957 -0.0251169 -1.2780793 0.0011300 -0.1397058 0.0749032 -1.3605660 21 Br -1.1715787 0.1603853 -0.0327373 0.1256800 -1.3551102 0.1583949 -0.0444491 0.1803525 -1.3483089 22 Br -1.1715787 -0.1603853 -0.0327373 -0.1256800 -1.3551102 -0.1583949 -0.0444491 -0.1803525 -1.3483089 23 Br -1.1715787 0.1603853 -0.0327373 0.1256800 -1.3551102 0.1583949 -0.0444491 0.1803525 -1.3483089 24 Br -1.1715787 -0.1603853 -0.0327373 -0.1256800 -1.3551102 -0.1583949 -0.0444491 -0.1803525 -1.3483089 25 Br -1.2069304 -0.0485145 0.1949583 -0.0881134 -1.4633389 0.0836527 0.2305187 0.0704759 -1.1791558 26 Br -1.2069304 0.0485145 0.1949583 0.0881134 -1.4633389 -0.0836527 0.2305187 -0.0704759 -1.1791558 27 Br -1.2069304 -0.0485145 0.1949583 -0.0881134 -1.4633389 0.0836527 0.2305187 0.0704759 -1.1791558 28 Br -1.2069304 0.0485145 0.1949583 0.0881134 -1.4633389 -0.0836527 0.2305187 -0.0704759 -1.1791558 29 Br -1.5504526 -0.1850017 -0.0047327 -0.1345549 -1.2109146 0.1265751 -0.0087190 0.1410199 -1.1010096 30 Br -1.5504526 0.1850017 -0.0047327 0.1345549 -1.2109146 -0.1265751 -0.0087190 -0.1410199 -1.1010096 31 Br -1.5504526 -0.1850017 -0.0047327 -0.1345549 -1.2109146 0.1265751 -0.0087190 0.1410199 -1.1010096 32 Br -1.5504526 0.1850017 -0.0047327 0.1345549 -1.2109146 -0.1265751 -0.0087190 -0.1410199 -1.1010096 ---------------------------------------------------------------------------- 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] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) 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 10:23:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:23:14]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.911746160660194 0.000000000000000 0.000000000000000 b 0.000000000000000 8.614267210000001 0.000000000000000 c -0.024143203331565 0.000000000000000 13.753992109573622 Atomic positions (fractional): 1 Ba 0.49994755231366 0.02875856841969 0.17683781395249 137.327 2 Ba 0.50005244768634 0.52875856841969 0.32316218604751 137.327 3 Ba 0.50005244768634 0.97124143158031 0.82316218604751 137.327 4 Ba 0.49994755231366 0.47124143158031 0.67683781395249 137.327 5 Ba 0.74861059142899 0.57107811877664 0.00795109184682 137.327 6 Ba 0.25138940857101 0.07107811877664 0.49204890815319 137.327 7 Ba 0.25138940857101 0.42892188122336 0.99204890815319 137.327 8 Ba 0.74861059142899 0.92892188122336 0.50795109184681 137.327 9 Cs 0.98931986547811 0.05663477110905 0.16644201559649 132.905 10 Cs 0.01068013452190 0.55663477110905 0.33355798440350 132.905 11 Cs 0.01068013452190 0.94336522889095 0.83355798440351 132.905 12 Cs 0.98931986547811 0.44336522889095 0.66644201559649 132.905 13 Br 0.71594748100035 0.95305636784411 0.00212224008114 79.904 14 Br 0.28405251899965 0.45305636784411 0.49787775991886 79.904 15 Br 0.28405251899965 0.04694363215589 0.99787775991886 79.904 16 Br 0.71594748100035 0.54694363215589 0.50212224008114 79.904 17 Br 0.27322639957015 0.30783998610052 0.21946130377734 79.904 18 Br 0.72677360042985 0.80783998610052 0.28053869622266 79.904 19 Br 0.72677360042985 0.69216001389948 0.78053869622266 79.904 20 Br 0.27322639957015 0.19216001389948 0.71946130377734 79.904 21 Br 0.54031553877521 0.16416929924221 0.40108241746800 79.904 22 Br 0.45968446122479 0.66416929924221 0.09891758253200 79.904 23 Br 0.45968446122479 0.83583070075779 0.59891758253200 79.904 24 Br 0.54031553877521 0.33583070075779 0.90108241746800 79.904 25 Br 0.71178097168965 0.33342382453871 0.18675511553974 79.904 26 Br 0.28821902831035 0.83342382453871 0.31324488446026 79.904 27 Br 0.28821902831035 0.66657617546129 0.81324488446026 79.904 28 Br 0.71178097168965 0.16657617546129 0.68675511553974 79.904 29 Br 0.96105271447063 0.17686262696630 0.41935270517653 79.904 30 Br 0.03894728552937 0.67686262696630 0.08064729482347 79.904 31 Br 0.03894728552937 0.82313737303370 0.58064729482347 79.904 32 Br 0.96105271447063 0.32313737303370 0.91935270517653 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.823492321320387 0.000000000000000 0.000000000000000 b 0.000000000000000 17.228534420000003 0.000000000000000 c -0.024143203331565 0.000000000000000 13.753992109573622 Atomic positions (fractional): 1 Ba 0.24997377615683 0.01437928420985 0.17683781395249 137.327 > 1 2 Ba 0.74997377615683 0.01437928420985 0.17683781395249 137.327 > 1 3 Ba 0.24997377615683 0.51437928420985 0.17683781395249 137.327 > 1 4 Ba 0.74997377615683 0.51437928420985 0.17683781395249 137.327 > 1 5 Ba 0.25002622384317 0.26437928420985 0.32316218604751 137.327 > 5 6 Ba 0.75002622384317 0.26437928420985 0.32316218604751 137.327 > 5 7 Ba 0.25002622384317 0.76437928420985 0.32316218604751 137.327 > 5 8 Ba 0.75002622384317 0.76437928420985 0.32316218604751 137.327 > 5 9 Ba 0.25002622384317 0.48562071579015 0.82316218604751 137.327 > 9 10 Ba 0.75002622384317 0.48562071579015 0.82316218604751 137.327 > 9 11 Ba 0.25002622384317 0.98562071579015 0.82316218604751 137.327 > 9 12 Ba 0.75002622384317 0.98562071579015 0.82316218604751 137.327 > 9 13 Ba 0.24997377615683 0.23562071579015 0.67683781395249 137.327 > 13 14 Ba 0.74997377615683 0.23562071579015 0.67683781395249 137.327 > 13 15 Ba 0.24997377615683 0.73562071579015 0.67683781395249 137.327 > 13 16 Ba 0.74997377615683 0.73562071579015 0.67683781395249 137.327 > 13 17 Ba 0.37430529571449 0.28553905938832 0.00795109184682 137.327 > 17 18 Ba 0.87430529571449 0.28553905938832 0.00795109184682 137.327 > 17 19 Ba 0.37430529571449 0.78553905938832 0.00795109184682 137.327 > 17 20 Ba 0.87430529571449 0.78553905938832 0.00795109184682 137.327 > 17 21 Ba 0.12569470428551 0.03553905938832 0.49204890815319 137.327 > 21 22 Ba 0.62569470428551 0.03553905938832 0.49204890815319 137.327 > 21 23 Ba 0.12569470428551 0.53553905938832 0.49204890815319 137.327 > 21 24 Ba 0.62569470428551 0.53553905938832 0.49204890815319 137.327 > 21 25 Ba 0.12569470428551 0.21446094061168 0.99204890815319 137.327 > 25 26 Ba 0.62569470428551 0.21446094061168 0.99204890815319 137.327 > 25 27 Ba 0.12569470428551 0.71446094061168 0.99204890815319 137.327 > 25 28 Ba 0.62569470428551 0.71446094061168 0.99204890815319 137.327 > 25 29 Ba 0.37430529571449 0.46446094061168 0.50795109184681 137.327 > 29 30 Ba 0.87430529571449 0.46446094061168 0.50795109184681 137.327 > 29 31 Ba 0.37430529571449 0.96446094061168 0.50795109184681 137.327 > 29 32 Ba 0.87430529571449 0.96446094061168 0.50795109184681 137.327 > 29 33 Cs 0.49465993273905 0.02831738555453 0.16644201559649 132.905 > 33 34 Cs 0.99465993273905 0.02831738555453 0.16644201559649 132.905 > 33 35 Cs 0.49465993273905 0.52831738555453 0.16644201559649 132.905 > 33 36 Cs 0.99465993273905 0.52831738555453 0.16644201559649 132.905 > 33 37 Cs 0.00534006726095 0.27831738555453 0.33355798440350 132.905 > 37 38 Cs 0.50534006726095 0.27831738555453 0.33355798440350 132.905 > 37 39 Cs 0.00534006726095 0.77831738555453 0.33355798440350 132.905 > 37 40 Cs 0.50534006726095 0.77831738555453 0.33355798440350 132.905 > 37 41 Cs 0.00534006726095 0.47168261444547 0.83355798440351 132.905 > 41 42 Cs 0.50534006726095 0.47168261444547 0.83355798440351 132.905 > 41 43 Cs 0.00534006726095 0.97168261444547 0.83355798440351 132.905 > 41 44 Cs 0.50534006726095 0.97168261444547 0.83355798440351 132.905 > 41 45 Cs 0.49465993273905 0.22168261444547 0.66644201559649 132.905 > 45 46 Cs 0.99465993273905 0.22168261444547 0.66644201559649 132.905 > 45 47 Cs 0.49465993273905 0.72168261444547 0.66644201559649 132.905 > 45 48 Cs 0.99465993273905 0.72168261444547 0.66644201559649 132.905 > 45 49 Br 0.35797374050017 0.47652818392205 0.00212224008114 79.904 > 49 50 Br 0.85797374050017 0.47652818392205 0.00212224008114 79.904 > 49 51 Br 0.35797374050017 0.97652818392205 0.00212224008114 79.904 > 49 52 Br 0.85797374050017 0.97652818392205 0.00212224008114 79.904 > 49 53 Br 0.14202625949983 0.22652818392205 0.49787775991886 79.904 > 53 54 Br 0.64202625949983 0.22652818392205 0.49787775991886 79.904 > 53 55 Br 0.14202625949983 0.72652818392205 0.49787775991886 79.904 > 53 56 Br 0.64202625949983 0.72652818392205 0.49787775991886 79.904 > 53 57 Br 0.14202625949983 0.02347181607795 0.99787775991886 79.904 > 57 58 Br 0.64202625949983 0.02347181607795 0.99787775991886 79.904 > 57 59 Br 0.14202625949983 0.52347181607795 0.99787775991886 79.904 > 57 60 Br 0.64202625949983 0.52347181607795 0.99787775991886 79.904 > 57 61 Br 0.35797374050017 0.27347181607795 0.50212224008114 79.904 > 61 62 Br 0.85797374050017 0.27347181607795 0.50212224008114 79.904 > 61 63 Br 0.35797374050017 0.77347181607795 0.50212224008114 79.904 > 61 64 Br 0.85797374050017 0.77347181607795 0.50212224008114 79.904 > 61 65 Br 0.13661319978508 0.15391999305026 0.21946130377734 79.904 > 65 66 Br 0.63661319978508 0.15391999305026 0.21946130377734 79.904 > 65 67 Br 0.13661319978508 0.65391999305026 0.21946130377734 79.904 > 65 68 Br 0.63661319978508 0.65391999305026 0.21946130377734 79.904 > 65 69 Br 0.36338680021492 0.40391999305026 0.28053869622266 79.904 > 69 70 Br 0.86338680021492 0.40391999305026 0.28053869622266 79.904 > 69 71 Br 0.36338680021492 0.90391999305026 0.28053869622266 79.904 > 69 72 Br 0.86338680021492 0.90391999305026 0.28053869622266 79.904 > 69 73 Br 0.36338680021492 0.34608000694974 0.78053869622266 79.904 > 73 74 Br 0.86338680021492 0.34608000694974 0.78053869622266 79.904 > 73 75 Br 0.36338680021492 0.84608000694974 0.78053869622266 79.904 > 73 76 Br 0.86338680021492 0.84608000694974 0.78053869622266 79.904 > 73 77 Br 0.13661319978508 0.09608000694974 0.71946130377734 79.904 > 77 78 Br 0.63661319978508 0.09608000694974 0.71946130377734 79.904 > 77 79 Br 0.13661319978508 0.59608000694974 0.71946130377734 79.904 > 77 80 Br 0.63661319978508 0.59608000694974 0.71946130377734 79.904 > 77 81 Br 0.27015776938760 0.08208464962111 0.40108241746800 79.904 > 81 82 Br 0.77015776938760 0.08208464962111 0.40108241746800 79.904 > 81 83 Br 0.27015776938760 0.58208464962111 0.40108241746800 79.904 > 81 84 Br 0.77015776938760 0.58208464962111 0.40108241746800 79.904 > 81 85 Br 0.22984223061240 0.33208464962111 0.09891758253200 79.904 > 85 86 Br 0.72984223061240 0.33208464962111 0.09891758253200 79.904 > 85 87 Br 0.22984223061240 0.83208464962111 0.09891758253200 79.904 > 85 88 Br 0.72984223061240 0.83208464962111 0.09891758253200 79.904 > 85 89 Br 0.22984223061240 0.41791535037889 0.59891758253200 79.904 > 89 90 Br 0.72984223061240 0.41791535037889 0.59891758253200 79.904 > 89 91 Br 0.22984223061240 0.91791535037889 0.59891758253200 79.904 > 89 92 Br 0.72984223061240 0.91791535037889 0.59891758253200 79.904 > 89 93 Br 0.27015776938760 0.16791535037889 0.90108241746800 79.904 > 93 94 Br 0.77015776938760 0.16791535037889 0.90108241746800 79.904 > 93 95 Br 0.27015776938760 0.66791535037889 0.90108241746800 79.904 > 93 96 Br 0.77015776938760 0.66791535037889 0.90108241746800 79.904 > 93 97 Br 0.35589048584482 0.16671191226936 0.18675511553974 79.904 > 97 98 Br 0.85589048584482 0.16671191226936 0.18675511553974 79.904 > 97 99 Br 0.35589048584482 0.66671191226936 0.18675511553974 79.904 > 97 100 Br 0.85589048584482 0.66671191226936 0.18675511553974 79.904 > 97 101 Br 0.14410951415518 0.41671191226936 0.31324488446026 79.904 > 101 102 Br 0.64410951415518 0.41671191226936 0.31324488446026 79.904 > 101 103 Br 0.14410951415518 0.91671191226936 0.31324488446026 79.904 > 101 104 Br 0.64410951415518 0.91671191226936 0.31324488446026 79.904 > 101 105 Br 0.14410951415518 0.33328808773064 0.81324488446026 79.904 > 105 106 Br 0.64410951415518 0.33328808773064 0.81324488446026 79.904 > 105 107 Br 0.14410951415518 0.83328808773064 0.81324488446026 79.904 > 105 108 Br 0.64410951415518 0.83328808773064 0.81324488446026 79.904 > 105 109 Br 0.35589048584482 0.08328808773064 0.68675511553974 79.904 > 109 110 Br 0.85589048584482 0.08328808773064 0.68675511553974 79.904 > 109 111 Br 0.35589048584482 0.58328808773064 0.68675511553974 79.904 > 109 112 Br 0.85589048584482 0.58328808773064 0.68675511553974 79.904 > 109 113 Br 0.48052635723531 0.08843131348315 0.41935270517653 79.904 > 113 114 Br 0.98052635723531 0.08843131348315 0.41935270517653 79.904 > 113 115 Br 0.48052635723531 0.58843131348315 0.41935270517653 79.904 > 113 116 Br 0.98052635723531 0.58843131348315 0.41935270517653 79.904 > 113 117 Br 0.01947364276469 0.33843131348315 0.08064729482347 79.904 > 117 118 Br 0.51947364276469 0.33843131348315 0.08064729482347 79.904 > 117 119 Br 0.01947364276469 0.83843131348315 0.08064729482347 79.904 > 117 120 Br 0.51947364276469 0.83843131348315 0.08064729482347 79.904 > 117 121 Br 0.01947364276469 0.41156868651685 0.58064729482347 79.904 > 121 122 Br 0.51947364276469 0.41156868651685 0.58064729482347 79.904 > 121 123 Br 0.01947364276469 0.91156868651685 0.58064729482347 79.904 > 121 124 Br 0.51947364276469 0.91156868651685 0.58064729482347 79.904 > 121 125 Br 0.48052635723531 0.16156868651685 0.91935270517653 79.904 > 125 126 Br 0.98052635723531 0.16156868651685 0.91935270517653 79.904 > 125 127 Br 0.48052635723531 0.66156868651685 0.91935270517653 79.904 > 125 128 Br 0.98052635723531 0.66156868651685 0.91935270517653 79.904 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3893531 0.0000000 -0.0111644 0.0000000 3.4202842 0.0000000 -0.0111641 0.0000000 3.4222461 -------------------------- Born effective charges -------------------------- 1 Ba 2.2588174 -0.0559347 -0.0119567 -0.0979876 2.6733472 0.1011186 0.0184677 0.0492872 2.6671294 2 Ba 2.2588174 0.0559347 -0.0119567 0.0979876 2.6733472 -0.1011186 0.0184677 -0.0492872 2.6671294 3 Ba 2.2588174 -0.0559347 -0.0119567 -0.0979876 2.6733472 0.1011186 0.0184677 0.0492872 2.6671294 4 Ba 2.2588174 0.0559347 -0.0119567 0.0979876 2.6733472 -0.1011186 0.0184677 -0.0492872 2.6671294 5 Ba 2.6922287 -0.0666576 -0.0214160 -0.0255531 2.4986000 -0.0572393 -0.0188192 0.0297799 2.4490245 6 Ba 2.6922287 0.0666576 -0.0214160 0.0255531 2.4986000 0.0572393 -0.0188192 -0.0297799 2.4490245 7 Ba 2.6922287 -0.0666576 -0.0214160 -0.0255531 2.4986000 -0.0572393 -0.0188192 0.0297799 2.4490245 8 Ba 2.6922287 0.0666576 -0.0214160 0.0255531 2.4986000 0.0572393 -0.0188192 -0.0297799 2.4490245 9 Cs 1.4988135 0.0338399 0.0066238 0.0263143 1.2945854 0.0560348 -0.0199805 0.0918809 1.2976727 10 Cs 1.4988135 -0.0338399 0.0066238 -0.0263143 1.2945854 -0.0560348 -0.0199805 -0.0918809 1.2976727 11 Cs 1.4988135 0.0338399 0.0066238 0.0263143 1.2945854 0.0560348 -0.0199805 0.0918809 1.2976727 12 Cs 1.4988135 -0.0338399 0.0066238 -0.0263143 1.2945854 -0.0560348 -0.0199805 -0.0918809 1.2976727 13 Br -1.2579300 0.1285510 -0.0180438 0.1449870 -1.1590896 -0.0536539 -0.0173128 -0.0793156 -1.4247862 14 Br -1.2579300 -0.1285510 -0.0180438 -0.1449870 -1.1590896 0.0536539 -0.0173128 0.0793156 -1.4247862 15 Br -1.2579300 0.1285510 -0.0180438 0.1449870 -1.1590896 -0.0536539 -0.0173128 -0.0793156 -1.4247862 16 Br -1.2579300 -0.1285510 -0.0180438 -0.1449870 -1.1590896 0.0536539 -0.0173128 0.0793156 -1.4247862 17 Br -1.2629679 0.0119187 -0.1126957 0.0251169 -1.2780793 -0.0011300 -0.1397058 -0.0749032 -1.3605660 18 Br -1.2629679 -0.0119187 -0.1126957 -0.0251169 -1.2780793 0.0011300 -0.1397058 0.0749032 -1.3605660 19 Br -1.2629679 0.0119187 -0.1126957 0.0251169 -1.2780793 -0.0011300 -0.1397058 -0.0749032 -1.3605660 20 Br -1.2629679 -0.0119187 -0.1126957 -0.0251169 -1.2780793 0.0011300 -0.1397058 0.0749032 -1.3605660 21 Br -1.1715787 0.1603853 -0.0327373 0.1256800 -1.3551102 0.1583949 -0.0444491 0.1803525 -1.3483089 22 Br -1.1715787 -0.1603853 -0.0327373 -0.1256800 -1.3551102 -0.1583949 -0.0444491 -0.1803525 -1.3483089 23 Br -1.1715787 0.1603853 -0.0327373 0.1256800 -1.3551102 0.1583949 -0.0444491 0.1803525 -1.3483089 24 Br -1.1715787 -0.1603853 -0.0327373 -0.1256800 -1.3551102 -0.1583949 -0.0444491 -0.1803525 -1.3483089 25 Br -1.2069304 -0.0485145 0.1949583 -0.0881134 -1.4633389 0.0836527 0.2305187 0.0704759 -1.1791558 26 Br -1.2069304 0.0485145 0.1949583 0.0881134 -1.4633389 -0.0836527 0.2305187 -0.0704759 -1.1791558 27 Br -1.2069304 -0.0485145 0.1949583 -0.0881134 -1.4633389 0.0836527 0.2305187 0.0704759 -1.1791558 28 Br -1.2069304 0.0485145 0.1949583 0.0881134 -1.4633389 -0.0836527 0.2305187 -0.0704759 -1.1791558 29 Br -1.5504526 -0.1850017 -0.0047327 -0.1345549 -1.2109146 0.1265751 -0.0087190 0.1410199 -1.1010096 30 Br -1.5504526 0.1850017 -0.0047327 0.1345549 -1.2109146 -0.1265751 -0.0087190 -0.1410199 -1.1010096 31 Br -1.5504526 -0.1850017 -0.0047327 -0.1345549 -1.2109146 0.1265751 -0.0087190 0.1410199 -1.1010096 32 Br -1.5504526 0.1850017 -0.0047327 0.1345549 -1.2109146 -0.1265751 -0.0087190 -0.1410199 -1.1010096 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 6 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: 0.39, Number of G-points: 311, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 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 0.744 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 1.012 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.331 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 13.825 0.000 0.631) 13.839 0.311 ( 15.084 0.000 -0.076) 15.084 0.514 ( 24.218 0.000 -1.537) 24.267 0.742 ( -0.089 0.000 -2.294) 2.296 0.827 ( -3.193 0.000 5.267) 6.159 0.922 ( 2.263 0.000 -0.433) 2.304 0.974 ( 0.505 0.000 1.220) 1.320 0.999 ( 0.647 0.000 3.271) 3.334 1.020 ( -0.374 0.000 -0.782) 0.867 1.029 ( 1.642 0.000 1.427) 2.176 1.065 ( -2.367 0.000 0.519) 2.423 1.082 ( 4.703 0.000 -5.996) 7.621 1.117 ( -3.419 0.000 -2.936) 4.507 1.171 ( -0.565 0.000 1.602) 1.699 1.319 ( -1.489 0.000 1.340) 2.003 1.332 ( -3.366 0.000 -1.631) 3.741 1.373 ( 0.416 0.000 -1.455) 1.513 1.396 ( 0.609 0.000 5.498) 5.532 1.462 ( -4.329 0.000 -0.031) 4.329 1.476 ( 2.314 0.000 -1.316) 2.662 1.499 ( 5.124 0.000 -1.076) 5.236 1.521 ( -1.378 0.000 2.721) 3.050 1.551 ( -0.754 0.000 -2.256) 2.379 1.577 ( 1.020 0.000 -1.149) 1.536 1.621 ( 1.191 0.000 0.100) 1.195 1.663 ( -1.684 0.000 -5.721) 5.963 1.677 ( 1.660 0.000 3.432) 3.812 1.740 ( 2.581 0.000 -1.777) 3.134 1.746 ( -0.676 0.000 4.313) 4.365 1.777 ( 2.841 0.000 2.739) 3.946 1.792 ( 0.786 0.000 -0.035) 0.787 1.794 ( 3.556 0.000 2.209) 4.186 1.829 ( 1.912 0.000 -0.695) 2.034 1.905 ( 1.651 0.000 -1.498) 2.229 1.919 ( -1.283 0.000 -0.054) 1.285 1.977 ( -2.964 0.000 -0.643) 3.032 2.003 ( -2.876 0.000 -0.760) 2.975 2.020 ( -2.079 0.000 3.003) 3.652 2.082 ( -1.040 0.000 3.759) 3.900 2.103 ( -0.216 0.000 -1.443) 1.460 2.112 ( -1.582 0.000 -1.453) 2.149 2.146 ( -0.380 0.000 -2.624) 2.651 2.219 ( -1.006 0.000 0.487) 1.118 2.225 ( -2.470 0.000 -2.089) 3.235 2.257 ( -0.537 0.000 -0.371) 0.653 2.271 ( -1.324 0.000 -2.372) 2.716 2.275 ( -0.191 0.000 0.677) 0.704 2.305 ( 0.377 0.000 0.359) 0.520 2.363 ( 0.506 0.000 -0.511) 0.719 2.416 ( -0.919 0.000 1.880) 2.093 2.419 ( -1.264 0.000 3.377) 3.606 2.426 ( -1.087 0.000 -1.336) 1.723 2.474 ( -2.584 0.000 -0.999) 2.770 2.539 ( -1.167 0.000 2.184) 2.477 2.562 ( -1.299 0.000 -2.992) 3.262 2.574 ( 2.416 0.000 -1.901) 3.074 2.666 ( 1.813 0.000 0.704) 1.945 2.672 ( 0.834 0.000 -1.580) 1.786 2.680 ( -0.268 0.000 0.503) 0.570 2.709 ( 0.118 0.000 -0.171) 0.207 2.807 ( 0.199 0.000 -2.153) 2.162 2.832 ( 0.626 0.000 1.932) 2.031 2.861 ( -0.809 0.000 0.433) 0.917 2.899 ( 1.768 0.000 -0.493) 1.836 2.905 ( 0.232 0.000 -0.849) 0.880 2.931 ( 0.987 0.000 1.054) 1.444 2.987 ( 0.319 0.000 -1.899) 1.926 3.005 ( -1.550 0.000 3.552) 3.875 3.021 ( -0.196 0.000 -4.470) 4.474 3.071 ( -1.921 0.000 4.010) 4.446 3.118 ( 0.096 0.000 -0.293) 0.308 3.177 ( -2.057 0.000 -1.663) 2.645 3.192 ( -1.282 0.000 -1.108) 1.694 3.197 ( -0.689 0.000 -0.346) 0.771 3.213 ( 0.711 0.000 -0.984) 1.215 3.219 ( -0.198 0.000 2.441) 2.449 3.241 ( -0.878 0.000 0.931) 1.280 3.257 ( 0.203 0.000 -0.945) 0.966 3.318 ( -0.010 0.000 0.195) 0.195 3.337 ( 0.565 0.000 2.376) 2.442 3.404 ( 0.183 0.000 -1.876) 1.885 3.427 ( -0.892 0.000 0.794) 1.194 3.429 ( -1.447 0.000 0.431) 1.510 3.489 ( -2.725 0.000 0.297) 2.741 3.494 ( 1.281 0.000 -0.376) 1.335 3.546 ( -0.709 0.000 -0.205) 0.738 3.550 ( -1.041 0.000 -1.395) 1.740 3.610 ( -0.461 0.000 -0.621) 0.773 3.630 ( 1.548 0.000 -0.966) 1.825 3.653 ( -2.598 0.000 2.524) 3.622 3.768 ( -2.579 0.000 -0.115) 2.581 3.880 ( 5.779 0.000 -0.947) 5.856 3.954 ( 4.638 0.000 0.409) 4.656 4.067 ( -4.491 0.000 -0.614) 4.532 4.094 ( 7.880 0.000 1.005) 7.944 4.580 ( -2.906 0.000 0.898) 3.042 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 9.133 0.000 0.686) 9.159 0.591 ( 11.566 0.000 -0.071) 11.566 0.736 ( -1.388 0.000 -2.041) 2.468 0.773 ( -1.264 0.000 3.974) 4.170 0.887 ( 5.947 0.000 -8.329) 10.234 0.920 ( -4.554 0.000 6.769) 8.159 0.958 ( -4.616 0.000 -1.440) 4.835 0.983 ( 3.893 0.000 -0.764) 3.967 1.018 ( -0.550 0.000 1.230) 1.347 1.030 ( 1.403 0.000 2.453) 2.826 1.038 ( 0.404 0.000 -0.073) 0.411 1.137 ( 0.011 0.000 1.306) 1.306 1.147 ( 7.349 0.000 -1.315) 7.465 1.165 ( 2.351 0.000 -3.601) 4.301 1.245 ( -3.143 0.000 -0.921) 3.276 1.306 ( 0.548 0.000 -0.185) 0.578 1.377 ( -2.958 0.000 2.899) 4.142 1.414 ( -1.455 0.000 2.756) 3.116 1.425 ( 1.905 0.000 1.013) 2.157 1.462 ( -2.551 0.000 0.537) 2.607 1.502 ( -1.467 0.000 -2.158) 2.609 1.514 ( -1.693 0.000 -0.215) 1.706 1.590 ( 0.583 0.000 -1.897) 1.984 1.622 ( 0.078 0.000 -0.454) 0.460 1.640 ( -6.802 0.000 1.334) 6.931 1.679 ( 4.056 0.000 -3.070) 5.087 1.697 ( 8.248 0.000 -1.882) 8.460 1.729 ( 2.555 0.000 4.266) 4.972 1.755 ( -1.297 0.000 -1.346) 1.869 1.794 ( -0.413 0.000 -2.172) 2.210 1.806 ( 1.073 0.000 0.181) 1.088 1.859 ( -2.047 0.000 0.373) 2.081 1.872 ( 1.454 0.000 1.436) 2.043 1.902 ( 4.632 0.000 2.473) 5.251 1.935 ( 0.537 0.000 -0.225) 0.582 1.958 ( 2.053 0.000 -3.790) 4.310 1.983 ( -0.740 0.000 2.378) 2.490 1.986 ( -0.297 0.000 2.114) 2.135 2.033 ( -3.880 0.000 1.290) 4.089 2.063 ( -4.398 0.000 0.414) 4.417 2.116 ( 1.989 0.000 0.107) 1.992 2.140 ( -0.188 0.000 -1.693) 1.703 2.166 ( -2.021 0.000 -0.506) 2.083 2.185 ( -3.786 0.000 -1.609) 4.114 2.224 ( -0.898 0.000 -0.140) 0.908 2.245 ( -0.486 0.000 0.144) 0.507 2.263 ( -0.722 0.000 0.068) 0.725 2.312 ( 0.497 0.000 0.600) 0.779 2.364 ( -0.430 0.000 -0.444) 0.618 2.396 ( -0.702 0.000 1.947) 2.070 2.404 ( -0.303 0.000 0.186) 0.356 2.412 ( -0.777 0.000 -1.399) 1.600 2.432 ( -0.713 0.000 0.340) 0.790 2.526 ( 0.059 0.000 2.766) 2.766 2.537 ( -0.952 0.000 -3.281) 3.417 2.618 ( 1.783 0.000 -1.512) 2.338 2.658 ( -1.089 0.000 1.361) 1.743 2.672 ( -0.428 0.000 -0.949) 1.041 2.700 ( 0.585 0.000 -0.055) 0.587 2.710 ( 0.005 0.000 -0.079) 0.079 2.810 ( -0.012 0.000 -2.850) 2.850 2.844 ( -0.449 0.000 1.617) 1.678 2.875 ( 3.150 0.000 1.753) 3.605 2.921 ( 0.909 0.000 -0.562) 1.068 2.929 ( 0.860 0.000 -0.345) 0.927 2.955 ( 1.205 0.000 0.193) 1.221 2.962 ( -2.632 0.000 0.199) 2.640 2.993 ( 0.498 0.000 -3.352) 3.389 3.019 ( -0.070 0.000 -0.849) 0.852 3.030 ( -2.182 0.000 5.138) 5.582 3.118 ( -0.019 0.000 -0.076) 0.078 3.147 ( -0.683 0.000 -0.917) 1.143 3.167 ( -0.742 0.000 -0.761) 1.063 3.188 ( -0.158 0.000 0.070) 0.173 3.222 ( 0.587 0.000 2.122) 2.202 3.224 ( -0.619 0.000 -0.199) 0.650 3.231 ( 0.689 0.000 -0.311) 0.756 3.251 ( -0.667 0.000 -1.019) 1.218 3.301 ( -0.983 0.000 0.274) 1.021 3.349 ( 0.467 0.000 1.795) 1.855 3.394 ( -0.583 0.000 0.316) 0.663 3.396 ( -0.544 0.000 -1.181) 1.301 3.441 ( 0.483 0.000 -0.042) 0.485 3.454 ( -0.733 0.000 -0.258) 0.777 3.503 ( -1.349 0.000 -0.003) 1.349 3.526 ( -0.127 0.000 -1.386) 1.392 3.534 ( -0.365 0.000 -0.092) 0.376 3.594 ( -0.708 0.000 -0.082) 0.713 3.658 ( 2.314 0.000 1.545) 2.783 3.669 ( 1.919 0.000 -0.425) 1.965 3.723 ( -1.867 0.000 0.273) 1.887 3.939 ( -1.964 0.000 -1.110) 2.256 3.992 ( 0.122 0.000 1.566) 1.571 4.035 ( 2.356 0.000 -1.028) 2.570 4.240 ( 5.271 0.000 0.578) 5.303 4.509 ( -3.248 0.000 -0.097) 3.249 ======================= Grid point 5 (4/44) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 0.000 13.509 0.000) 13.509 0.294 ( 0.000 14.977 0.000) 14.977 0.500 ( 0.000 24.956 0.000) 24.956 0.739 ( 0.000 -0.194 0.000) 0.194 0.885 ( 0.000 -3.393 0.000) 3.393 0.921 ( 0.000 1.668 0.000) 1.668 0.937 ( 0.000 -2.279 0.000) 2.279 0.960 ( 0.000 -1.322 0.000) 1.322 1.030 ( 0.000 1.955 0.000) 1.955 1.043 ( 0.000 1.123 0.000) 1.123 1.046 ( 0.000 2.081 0.000) 2.081 1.065 ( 0.000 0.334 0.000) 0.334 1.142 ( 0.000 -2.756 0.000) 2.756 1.192 ( 0.000 1.634 0.000) 1.634 1.285 ( 0.000 -3.630 0.000) 3.630 1.320 ( 0.000 -0.422 0.000) 0.422 1.373 ( 0.000 -2.983 0.000) 2.983 1.378 ( 0.000 -5.554 0.000) 5.554 1.398 ( 0.000 -1.346 0.000) 1.346 1.449 ( 0.000 -0.375 0.000) 0.375 1.488 ( 0.000 -4.274 0.000) 4.274 1.556 ( 0.000 -3.350 0.000) 3.350 1.558 ( 0.000 -4.630 0.000) 4.630 1.567 ( 0.000 -1.980 0.000) 1.980 1.585 ( 0.000 2.232 0.000) 2.232 1.593 ( 0.000 -2.184 0.000) 2.184 1.657 ( 0.000 1.205 0.000) 1.205 1.662 ( 0.000 0.145 0.000) 0.145 1.712 ( 0.000 -2.115 0.000) 2.115 1.742 ( 0.000 0.133 0.000) 0.133 1.763 ( 0.000 3.797 0.000) 3.797 1.769 ( 0.000 -0.638 0.000) 0.638 1.844 ( 0.000 -1.185 0.000) 1.185 1.875 ( 0.000 -3.605 0.000) 3.605 1.904 ( 0.000 -2.736 0.000) 2.736 1.948 ( 0.000 1.937 0.000) 1.937 2.012 ( 0.000 -1.588 0.000) 1.588 2.060 ( 0.000 -2.807 0.000) 2.807 2.103 ( 0.000 -0.585 0.000) 0.585 2.118 ( 0.000 -0.410 0.000) 0.410 2.143 ( 0.000 2.875 0.000) 2.875 2.159 ( 0.000 -0.678 0.000) 0.678 2.179 ( 0.000 -0.023 0.000) 0.023 2.183 ( 0.000 0.903 0.000) 0.903 2.239 ( 0.000 -2.295 0.000) 2.295 2.281 ( 0.000 -0.356 0.000) 0.356 2.301 ( 0.000 2.264 0.000) 2.264 2.345 ( 0.000 -0.182 0.000) 0.182 2.411 ( 0.000 1.514 0.000) 1.514 2.427 ( 0.000 7.513 0.000) 7.513 2.454 ( 0.000 -3.563 0.000) 3.563 2.480 ( 0.000 0.850 0.000) 0.850 2.490 ( 0.000 1.963 0.000) 1.963 2.537 ( 0.000 -0.892 0.000) 0.892 2.550 ( 0.000 -3.023 0.000) 3.023 2.595 ( 0.000 1.768 0.000) 1.768 2.616 ( 0.000 -2.146 0.000) 2.146 2.653 ( 0.000 -0.772 0.000) 0.772 2.725 ( 0.000 1.757 0.000) 1.757 2.750 ( 0.000 3.300 0.000) 3.300 2.767 ( 0.000 -1.057 0.000) 1.057 2.787 ( 0.000 -3.127 0.000) 3.127 2.894 ( 0.000 -1.375 0.000) 1.375 2.894 ( 0.000 -0.260 0.000) 0.260 2.940 ( 0.000 -4.032 0.000) 4.032 2.947 ( 0.000 2.115 0.000) 2.115 2.972 ( 0.000 2.435 0.000) 2.435 3.044 ( 0.000 1.386 0.000) 1.386 3.052 ( 0.000 2.740 0.000) 2.740 3.114 ( 0.000 -0.058 0.000) 0.058 3.142 ( 0.000 -2.750 0.000) 2.750 3.163 ( 0.000 0.103 0.000) 0.103 3.180 ( 0.000 -2.213 0.000) 2.213 3.214 ( 0.000 -0.369 0.000) 0.369 3.229 ( 0.000 1.079 0.000) 1.079 3.253 ( 0.000 1.740 0.000) 1.740 3.272 ( 0.000 3.436 0.000) 3.436 3.311 ( 0.000 3.426 0.000) 3.426 3.369 ( 0.000 2.426 0.000) 2.426 3.384 ( 0.000 -0.284 0.000) 0.284 3.417 ( 0.000 -2.134 0.000) 2.134 3.438 ( 0.000 0.633 0.000) 0.633 3.459 ( 0.000 0.177 0.000) 0.177 3.510 ( 0.000 -1.754 0.000) 1.754 3.518 ( 0.000 0.159 0.000) 0.159 3.544 ( 0.000 -0.981 0.000) 0.981 3.574 ( 0.000 5.597 0.000) 5.597 3.630 ( 0.000 2.080 0.000) 2.080 3.639 ( 0.000 0.652 0.000) 0.652 3.676 ( 0.000 -0.484 0.000) 0.484 3.777 ( 0.000 -0.042 0.000) 0.042 3.822 ( 0.000 -0.656 0.000) 0.656 3.946 ( 0.000 -3.994 0.000) 3.994 3.953 ( 0.000 3.702 0.000) 3.702 4.035 ( 0.000 -2.140 0.000) 2.140 4.439 ( 0.000 -4.095 0.000) 4.095 ======================= Grid point 6 (5/44) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 9.163 8.635 0.548) 12.602 0.390 ( 9.978 8.664 -1.132) 13.263 0.720 ( 12.965 13.505 -1.172) 18.757 0.747 ( 2.389 2.023 -1.503) 3.473 0.844 ( -2.790 0.652 3.145) 4.254 0.918 ( -0.332 -3.360 1.744) 3.800 0.946 ( 2.069 2.224 -0.813) 3.145 0.977 ( 1.391 -0.801 4.103) 4.405 1.044 ( -0.185 1.470 3.045) 3.387 1.051 ( 0.707 1.310 -2.450) 2.866 1.072 ( 1.964 -0.092 -3.711) 4.200 1.098 ( 0.316 1.495 -1.033) 1.845 1.142 ( -2.321 2.407 -3.988) 5.204 1.168 ( 0.513 -0.490 3.762) 3.829 1.281 ( -1.511 -3.675 -2.764) 4.840 1.322 ( 1.332 -3.492 0.813) 3.824 1.339 ( 0.101 -2.872 1.684) 3.331 1.352 ( -1.840 -1.675 3.134) 4.002 1.396 ( -0.739 -4.641 -1.524) 4.940 1.464 ( -1.561 -0.769 -0.748) 1.894 1.486 ( 5.048 -1.348 -2.731) 5.896 1.498 ( -2.143 -2.161 1.066) 3.225 1.547 ( -0.303 -3.389 0.081) 3.404 1.577 ( -2.334 0.372 0.184) 2.371 1.600 ( 0.585 -1.129 -0.908) 1.562 1.654 ( 2.440 -4.782 -1.094) 5.479 1.672 ( 0.866 -2.955 3.111) 4.377 1.688 ( 0.438 0.030 -0.973) 1.067 1.713 ( 2.579 -0.161 0.715) 2.681 1.746 ( 1.808 -0.591 1.241) 2.271 1.795 ( 2.485 1.732 -0.745) 3.119 1.822 ( 2.725 -1.721 0.284) 3.235 1.840 ( 0.674 -1.578 -0.967) 1.970 1.875 ( -0.213 -2.379 -0.266) 2.403 1.914 ( 0.195 -3.089 0.299) 3.109 1.939 ( -2.556 2.064 0.401) 3.309 1.968 ( -1.773 -2.830 1.626) 3.714 2.020 ( -2.467 0.858 -0.450) 2.651 2.082 ( -2.012 -0.953 2.275) 3.184 2.099 ( -2.449 1.182 0.306) 2.737 2.135 ( 0.565 -0.463 -0.858) 1.127 2.150 ( -1.057 1.099 -1.481) 2.126 2.184 ( 0.732 -0.357 0.002) 0.814 2.222 ( 0.043 -0.398 -1.517) 1.569 2.241 ( -0.446 -0.639 0.575) 0.969 2.269 ( -1.603 0.109 0.252) 1.626 2.295 ( 0.622 0.990 -1.861) 2.198 2.350 ( 0.432 0.143 -0.243) 0.516 2.410 ( -0.130 1.444 1.486) 2.076 2.422 ( -0.873 6.643 0.533) 6.721 2.437 ( -1.374 -2.463 -2.275) 3.624 2.459 ( -1.549 1.002 0.404) 1.888 2.483 ( -0.349 4.237 0.631) 4.298 2.547 ( -0.597 -0.187 0.105) 0.634 2.556 ( 0.352 -0.268 0.291) 0.530 2.581 ( 0.010 0.627 -0.022) 0.627 2.614 ( -0.184 -2.922 -0.406) 2.956 2.674 ( 0.380 1.132 -0.362) 1.248 2.707 ( 0.267 -2.250 -0.279) 2.283 2.732 ( -0.638 1.404 0.381) 1.589 2.758 ( 0.373 0.309 0.122) 0.500 2.785 ( 0.602 -0.834 -0.299) 1.071 2.883 ( -1.448 -0.317 -0.786) 1.678 2.900 ( 0.210 -0.506 0.297) 0.623 2.930 ( -0.009 -2.674 -3.158) 4.138 2.956 ( 0.431 0.250 2.025) 2.085 2.977 ( 0.522 2.730 0.869) 2.912 3.020 ( -2.055 0.763 -0.502) 2.249 3.049 ( -0.847 2.490 0.641) 2.707 3.113 ( -1.111 -0.087 1.447) 1.826 3.122 ( -0.373 -0.671 -0.270) 0.814 3.147 ( -1.346 1.679 1.067) 2.401 3.177 ( -0.492 -1.437 -1.253) 1.969 3.195 ( -0.848 -1.006 -0.188) 1.330 3.217 ( -0.207 1.273 -2.505) 2.817 3.247 ( -0.378 3.343 0.779) 3.453 3.273 ( -0.581 2.462 -1.115) 2.765 3.308 ( -0.394 2.439 1.901) 3.117 3.341 ( -1.165 3.160 -0.800) 3.462 3.353 ( -1.982 0.748 1.287) 2.479 3.392 ( -0.875 -0.382 -0.226) 0.981 3.423 ( 0.436 -0.803 1.873) 2.084 3.463 ( 1.278 -0.508 -1.534) 2.060 3.489 ( -1.981 0.537 0.303) 2.074 3.502 ( -3.480 -1.703 0.628) 3.925 3.528 ( -0.660 -0.123 -0.218) 0.706 3.548 ( -1.358 2.467 -1.658) 3.268 3.583 ( 0.066 -0.340 0.068) 0.353 3.646 ( 1.094 2.277 -0.015) 2.526 3.713 ( 0.057 2.522 0.866) 2.667 3.801 ( -1.191 3.948 -0.274) 4.133 3.867 ( 5.594 -0.880 -0.499) 5.685 3.955 ( 2.375 -0.024 -0.436) 2.415 4.022 ( -2.279 -4.237 0.178) 4.814 4.080 ( 7.257 -1.779 0.932) 7.530 4.460 ( -0.225 -8.533 0.385) 8.544 ======================= Grid point 7 (6/44) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 8.805 3.160 2.988) 9.821 0.613 ( 11.458 3.388 -2.529) 12.213 0.754 ( 0.607 1.291 -3.052) 3.369 0.785 ( -2.137 1.295 3.930) 4.657 0.817 ( -5.094 -2.906 -3.614) 6.889 0.922 ( -7.370 0.173 4.657) 8.720 0.980 ( 1.664 0.192 -1.393) 2.178 1.006 ( 0.558 0.987 -0.182) 1.148 1.045 ( 0.547 1.375 2.436) 2.851 1.058 ( 1.197 1.182 0.021) 1.682 1.069 ( 2.895 4.063 -2.029) 5.386 1.109 ( -0.474 -0.168 0.741) 0.895 1.171 ( 1.217 -0.115 -2.384) 2.679 1.196 ( 7.804 3.357 0.270) 8.500 1.249 ( -1.465 0.665 -0.658) 1.738 1.320 ( -0.975 1.130 -0.883) 1.734 1.369 ( 0.667 -3.611 -0.377) 3.691 1.379 ( 0.850 -1.545 1.858) 2.561 1.406 ( 2.972 -3.888 1.410) 5.093 1.434 ( -1.217 0.381 0.911) 1.567 1.472 ( 0.635 -3.167 0.840) 3.337 1.497 ( -2.623 -2.323 -0.959) 3.633 1.542 ( -1.319 -3.065 -0.586) 3.388 1.598 ( -0.789 -1.862 -1.294) 2.401 1.621 ( 2.807 -2.337 -0.861) 3.752 1.655 ( -0.320 -0.606 -0.170) 0.706 1.675 ( -2.287 -1.515 0.082) 2.745 1.699 ( 1.884 -1.779 0.284) 2.606 1.768 ( 1.568 -1.456 2.521) 3.307 1.789 ( 0.610 -1.208 0.676) 1.513 1.806 ( -1.740 -2.729 -0.037) 3.237 1.835 ( -0.221 -2.564 -1.320) 2.893 1.844 ( 1.435 -3.779 -3.860) 5.590 1.890 ( 1.743 0.043 0.948) 1.985 1.909 ( 0.110 -3.655 -0.235) 3.664 1.918 ( 2.780 0.116 2.381) 3.662 1.969 ( -0.593 2.084 -2.637) 3.413 1.986 ( -0.072 -0.562 2.867) 2.922 2.037 ( -2.216 1.295 1.163) 2.818 2.055 ( -2.745 -0.293 1.235) 3.024 2.117 ( -1.133 -0.561 -1.227) 1.762 2.138 ( -1.497 -0.569 -0.981) 1.878 2.184 ( 0.431 1.782 0.605) 1.931 2.210 ( -1.341 0.807 -0.554) 1.660 2.220 ( 0.421 0.749 -0.067) 0.861 2.257 ( 0.202 0.443 -0.299) 0.571 2.283 ( -1.983 2.109 -0.418) 2.925 2.354 ( -0.002 0.394 -0.119) 0.412 2.395 ( -0.794 2.702 0.325) 2.835 2.401 ( -0.943 1.102 0.353) 1.493 2.421 ( -0.294 2.403 -0.598) 2.493 2.434 ( -0.406 1.700 0.736) 1.897 2.480 ( -0.155 4.343 -0.396) 4.363 2.538 ( 0.035 1.218 1.891) 2.249 2.546 ( -0.569 1.604 -2.437) 2.973 2.594 ( 0.442 -0.924 -0.375) 1.091 2.608 ( -0.420 -2.673 0.622) 2.776 2.671 ( 0.410 -0.481 0.561) 0.845 2.718 ( -0.599 1.016 0.877) 1.469 2.755 ( -0.052 1.868 -0.765) 2.019 2.767 ( 2.317 -3.226 -1.157) 4.137 2.824 ( 3.282 -2.928 -0.964) 4.503 2.846 ( -1.513 -0.126 -0.719) 1.680 2.888 ( -1.910 -3.438 1.109) 4.087 2.943 ( 0.968 0.573 -0.776) 1.366 2.964 ( -0.469 -0.324 2.301) 2.370 2.973 ( -0.603 1.979 -0.913) 2.261 2.996 ( 0.032 -0.105 -0.359) 0.375 3.021 ( -1.135 1.569 -0.262) 1.954 3.094 ( -0.136 -0.107 1.236) 1.248 3.112 ( -1.057 0.505 -1.706) 2.070 3.128 ( -0.354 4.626 1.761) 4.963 3.162 ( -0.533 -1.960 -0.169) 2.038 3.192 ( 0.408 -1.030 1.813) 2.125 3.210 ( -0.879 1.282 -2.110) 2.620 3.255 ( 0.964 2.080 -0.504) 2.348 3.266 ( 0.239 2.479 -0.001) 2.490 3.296 ( -0.818 2.431 0.241) 2.576 3.316 ( -1.061 1.251 0.463) 1.704 3.346 ( 0.804 0.014 1.183) 1.431 3.371 ( -0.977 -0.517 -0.946) 1.455 3.428 ( -0.048 -0.185 0.425) 0.466 3.434 ( -1.637 -3.556 -0.201) 3.920 3.466 ( -0.298 1.747 0.257) 1.791 3.503 ( 0.886 -0.027 -0.343) 0.950 3.514 ( -0.549 1.558 -1.027) 1.945 3.532 ( -0.288 2.827 -0.485) 2.882 3.602 ( 1.195 -2.701 0.060) 2.954 3.684 ( 2.418 2.702 0.380) 3.646 3.712 ( 0.167 4.484 0.936) 4.584 3.749 ( -3.039 3.516 -0.257) 4.654 3.914 ( -2.443 -2.546 -0.536) 3.569 3.974 ( 0.833 -1.561 1.267) 2.176 4.019 ( 2.229 -1.511 -1.173) 2.937 4.222 ( 5.289 -2.055 0.580) 5.704 4.420 ( -2.679 -8.112 -0.117) 8.543 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.000 12.125 0.000) 12.125 0.575 ( 0.000 13.923 0.000) 13.923 0.752 ( 0.000 1.592 0.000) 1.592 0.812 ( 0.000 -3.624 0.000) 3.624 0.861 ( 0.000 -3.554 0.000) 3.554 0.905 ( 0.000 11.371 0.000) 11.371 0.947 ( 0.000 -0.018 0.000) 0.018 1.001 ( 0.000 0.567 0.000) 0.567 1.043 ( 0.000 -0.327 0.000) 0.327 1.049 ( 0.000 -0.784 0.000) 0.784 1.067 ( 0.000 -2.981 0.000) 2.981 1.095 ( 0.000 3.081 0.000) 3.081 1.113 ( 0.000 8.953 0.000) 8.953 1.221 ( 0.000 1.410 0.000) 1.410 1.248 ( 0.000 -4.117 0.000) 4.117 1.264 ( 0.000 2.201 0.000) 2.201 1.301 ( 0.000 -4.219 0.000) 4.219 1.311 ( 0.000 -1.656 0.000) 1.656 1.381 ( 0.000 -0.049 0.000) 0.049 1.424 ( 0.000 -2.287 0.000) 2.287 1.437 ( 0.000 -1.474 0.000) 1.474 1.458 ( 0.000 -5.295 0.000) 5.295 1.466 ( 0.000 -6.211 0.000) 6.211 1.492 ( 0.000 -3.018 0.000) 3.018 1.519 ( 0.000 -3.866 0.000) 3.866 1.614 ( 0.000 -3.342 0.000) 3.342 1.614 ( 0.000 -0.838 0.000) 0.838 1.682 ( 0.000 -3.623 0.000) 3.623 1.696 ( 0.000 0.138 0.000) 0.138 1.732 ( 0.000 -0.268 0.000) 0.268 1.765 ( 0.000 2.075 0.000) 2.075 1.795 ( 0.000 0.569 0.000) 0.569 1.809 ( 0.000 -0.787 0.000) 0.787 1.857 ( 0.000 -2.791 0.000) 2.791 1.903 ( 0.000 3.542 0.000) 3.542 1.957 ( 0.000 0.958 0.000) 0.958 1.978 ( 0.000 -5.205 0.000) 5.205 2.036 ( 0.000 -2.339 0.000) 2.339 2.047 ( 0.000 1.348 0.000) 1.348 2.112 ( 0.000 -0.888 0.000) 0.888 2.128 ( 0.000 -1.719 0.000) 1.719 2.160 ( 0.000 1.046 0.000) 1.046 2.165 ( 0.000 -2.128 0.000) 2.128 2.211 ( 0.000 -0.433 0.000) 0.433 2.259 ( 0.000 2.907 0.000) 2.907 2.287 ( 0.000 1.463 0.000) 1.463 2.317 ( 0.000 -0.368 0.000) 0.368 2.341 ( 0.000 -1.190 0.000) 1.190 2.397 ( 0.000 -0.228 0.000) 0.228 2.472 ( 0.000 -0.914 0.000) 0.914 2.479 ( 0.000 -1.533 0.000) 1.533 2.483 ( 0.000 4.647 0.000) 4.647 2.518 ( 0.000 -0.581 0.000) 0.581 2.544 ( 0.000 1.559 0.000) 1.559 2.572 ( 0.000 5.435 0.000) 5.435 2.585 ( 0.000 -1.013 0.000) 1.013 2.599 ( 0.000 -1.177 0.000) 1.177 2.636 ( 0.000 0.377 0.000) 0.377 2.713 ( 0.000 -1.704 0.000) 1.704 2.771 ( 0.000 1.931 0.000) 1.931 2.782 ( 0.000 -1.913 0.000) 1.913 2.815 ( 0.000 1.654 0.000) 1.654 2.853 ( 0.000 -1.490 0.000) 1.490 2.866 ( 0.000 -2.130 0.000) 2.130 2.905 ( 0.000 2.815 0.000) 2.815 2.995 ( 0.000 2.461 0.000) 2.461 3.007 ( 0.000 0.506 0.000) 0.506 3.066 ( 0.000 0.617 0.000) 0.617 3.071 ( 0.000 -3.939 0.000) 3.939 3.102 ( 0.000 2.596 0.000) 2.596 3.118 ( 0.000 -0.862 0.000) 0.862 3.152 ( 0.000 -0.270 0.000) 0.270 3.167 ( 0.000 0.182 0.000) 0.182 3.203 ( 0.000 -0.810 0.000) 0.810 3.234 ( 0.000 0.035 0.000) 0.035 3.270 ( 0.000 -1.106 0.000) 1.106 3.339 ( 0.000 0.236 0.000) 0.236 3.354 ( 0.000 2.953 0.000) 2.953 3.387 ( 0.000 0.744 0.000) 0.744 3.405 ( 0.000 2.311 0.000) 2.311 3.416 ( 0.000 0.113 0.000) 0.113 3.429 ( 0.000 -0.229 0.000) 0.229 3.469 ( 0.000 -0.837 0.000) 0.837 3.483 ( 0.000 0.807 0.000) 0.807 3.525 ( 0.000 -0.213 0.000) 0.213 3.537 ( 0.000 1.772 0.000) 1.772 3.635 ( 0.000 -0.236 0.000) 0.236 3.656 ( 0.000 -1.211 0.000) 1.211 3.661 ( 0.000 2.657 0.000) 2.657 3.702 ( 0.000 4.118 0.000) 4.118 3.800 ( 0.000 1.839 0.000) 1.839 3.835 ( 0.000 1.474 0.000) 1.474 3.851 ( 0.000 -5.357 0.000) 5.357 3.972 ( 0.000 -4.221 0.000) 4.221 4.035 ( 0.000 5.580 0.000) 5.580 4.328 ( 0.000 -7.134 0.000) 7.134 ======================= Grid point 11 (8/44) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 4.816 10.145 1.101) 11.284 0.589 ( 2.669 12.384 -1.974) 12.821 0.760 ( 0.698 1.387 -1.477) 2.143 0.822 ( 0.149 -1.236 -1.011) 1.603 0.863 ( -0.169 -1.464 2.321) 2.750 0.951 ( 0.580 -1.041 1.922) 2.261 0.958 ( 3.734 4.035 -0.407) 5.512 1.007 ( 0.425 -0.067 0.462) 0.631 1.054 ( -0.113 -0.056 2.074) 2.078 1.074 ( 0.821 -1.537 0.262) 1.762 1.109 ( 1.500 2.262 -1.848) 3.284 1.114 ( 0.401 -5.038 -1.160) 5.185 1.152 ( 1.340 5.176 0.961) 5.432 1.189 ( 3.684 4.460 -1.070) 5.883 1.223 ( -0.094 -1.255 -0.663) 1.422 1.245 ( -2.109 2.692 3.179) 4.669 1.308 ( 0.235 -1.370 -2.292) 2.681 1.329 ( 0.886 -2.236 2.404) 3.401 1.355 ( 0.778 1.214 -0.810) 1.654 1.425 ( -1.571 -4.063 1.110) 4.495 1.447 ( -0.447 -4.137 -2.506) 4.857 1.467 ( 2.561 -2.891 1.123) 4.022 1.469 ( 1.040 0.574 -1.153) 1.656 1.519 ( -0.782 -3.236 -3.039) 4.508 1.530 ( 2.139 -6.229 -0.909) 6.649 1.599 ( -1.731 -1.132 0.871) 2.244 1.627 ( 1.015 -4.016 -1.253) 4.327 1.662 ( 0.480 1.059 2.886) 3.112 1.704 ( 0.953 -5.915 -0.683) 6.030 1.733 ( -0.250 -0.311 1.725) 1.771 1.749 ( 0.696 -0.035 0.711) 0.996 1.785 ( -0.434 -1.474 0.028) 1.537 1.835 ( -0.961 -0.518 -0.061) 1.093 1.866 ( -1.836 -0.996 -1.603) 2.633 1.914 ( 1.844 1.143 1.219) 2.489 1.921 ( 1.308 0.876 -0.185) 1.585 1.988 ( -2.567 0.940 1.414) 3.078 2.020 ( 0.178 -3.460 2.185) 4.096 2.056 ( 1.339 0.186 -3.099) 3.381 2.107 ( -0.660 -0.123 2.295) 2.392 2.121 ( -2.243 0.210 0.034) 2.253 2.149 ( 0.678 -0.239 -2.138) 2.256 2.186 ( -1.035 -0.463 0.186) 1.149 2.204 ( 0.711 -1.269 -0.241) 1.475 2.263 ( -0.041 2.242 -0.550) 2.309 2.279 ( -0.955 1.625 -0.214) 1.896 2.313 ( 0.418 0.436 -1.824) 1.921 2.348 ( 0.479 -1.385 0.247) 1.486 2.391 ( -0.500 0.085 0.393) 0.642 2.461 ( -0.989 -0.724 1.669) 2.071 2.475 ( 0.485 2.547 -0.904) 2.745 2.520 ( -0.470 0.121 -0.754) 0.896 2.531 ( 2.489 1.030 1.348) 3.012 2.547 ( 0.191 2.914 -1.051) 3.103 2.558 ( -0.410 1.577 0.148) 1.636 2.568 ( -0.393 1.020 -0.387) 1.160 2.623 ( -0.763 0.627 0.368) 1.054 2.641 ( 2.492 -1.828 1.248) 3.333 2.708 ( -0.020 -1.564 0.759) 1.739 2.749 ( -1.756 4.126 1.402) 4.699 2.779 ( -1.097 -2.965 -3.441) 4.673 2.790 ( -0.983 1.466 1.739) 2.478 2.852 ( -0.998 -0.602 -0.673) 1.346 2.865 ( -0.016 -0.810 -0.586) 1.000 2.915 ( 1.093 -0.055 -0.440) 1.179 2.979 ( -1.315 0.834 -0.191) 1.569 3.010 ( -0.311 -0.091 0.843) 0.903 3.031 ( -1.523 1.019 -2.119) 2.801 3.078 ( -0.344 -2.143 1.881) 2.873 3.089 ( -0.078 1.166 -0.548) 1.290 3.117 ( -0.388 -1.099 -0.492) 1.265 3.149 ( -0.626 0.587 1.686) 1.892 3.172 ( -0.115 -0.030 0.602) 0.614 3.183 ( -1.049 -0.014 -1.372) 1.727 3.240 ( 0.617 0.671 -2.331) 2.503 3.285 ( 0.640 -1.045 0.500) 1.323 3.322 ( -1.306 0.079 -0.173) 1.320 3.338 ( -1.583 3.659 0.645) 4.038 3.366 ( -1.475 1.197 0.782) 2.054 3.387 ( -1.758 0.548 0.575) 1.929 3.404 ( -2.371 2.145 -1.048) 3.365 3.416 ( 0.012 -0.209 1.560) 1.573 3.445 ( -1.964 -0.360 0.015) 1.997 3.463 ( -0.181 -0.290 -0.905) 0.968 3.496 ( -0.517 -1.334 0.066) 1.432 3.539 ( -1.693 0.257 0.536) 1.794 3.572 ( -1.809 1.298 0.027) 2.227 3.620 ( 0.684 1.971 -0.537) 2.154 3.696 ( -0.142 3.093 -0.278) 3.108 3.765 ( 2.768 3.301 0.992) 4.421 3.849 ( 3.359 -1.057 0.295) 3.534 3.881 ( 4.073 0.806 2.215) 4.706 3.925 ( 2.341 -3.718 -6.327) 7.703 3.986 ( -4.141 4.645 3.386) 7.085 4.021 ( 5.851 -3.851 0.041) 7.005 4.300 ( -2.266 -8.142 0.123) 8.453 ======================= Grid point 12 (9/44) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 3.372 4.844 0.889) 5.969 0.720 ( 7.237 6.010 -2.103) 9.639 0.775 ( 0.674 1.247 -2.005) 2.456 0.811 ( -0.685 2.604 1.770) 3.222 0.836 ( -2.391 3.277 -1.443) 4.305 0.930 ( -5.957 0.600 5.274) 7.979 0.984 ( -0.074 0.095 -1.413) 1.418 1.008 ( 0.621 -2.288 0.104) 2.373 1.035 ( -0.170 -0.508 1.445) 1.541 1.050 ( 1.220 -2.051 -1.117) 2.635 1.113 ( -0.592 -0.330 -2.426) 2.519 1.155 ( -1.087 -0.750 1.387) 1.915 1.165 ( 2.021 2.943 -0.707) 3.639 1.241 ( 1.278 -2.360 1.927) 3.305 1.245 ( 1.876 -0.114 2.407) 3.054 1.283 ( 1.942 0.407 -1.236) 2.338 1.313 ( -0.155 -2.238 -2.872) 3.644 1.346 ( -0.069 -0.181 0.969) 0.988 1.365 ( -0.261 -2.452 0.948) 2.642 1.409 ( -3.572 -3.693 -3.678) 6.319 1.429 ( 3.195 0.463 1.621) 3.613 1.478 ( -1.563 0.538 -0.715) 1.801 1.502 ( 2.257 -3.090 0.081) 3.827 1.562 ( 0.934 -2.440 -0.732) 2.713 1.572 ( 4.408 -1.648 0.959) 4.803 1.601 ( 3.967 -0.979 -0.651) 4.138 1.637 ( 0.097 -3.258 0.152) 3.263 1.685 ( -0.334 0.249 -0.277) 0.500 1.722 ( 0.634 -2.655 0.295) 2.746 1.742 ( -0.929 -1.701 1.366) 2.371 1.771 ( -1.598 0.831 0.225) 1.815 1.775 ( 0.403 -2.795 2.356) 3.678 1.791 ( -0.142 -4.401 -2.945) 5.297 1.839 ( -1.140 -0.674 0.820) 1.558 1.916 ( 0.879 1.973 -0.085) 2.161 1.949 ( 1.507 0.591 -1.856) 2.463 1.974 ( 0.263 -0.087 1.995) 2.014 2.018 ( -4.385 2.808 0.521) 5.233 2.042 ( 0.405 -1.097 1.712) 2.073 2.084 ( 0.704 1.738 -1.815) 2.610 2.111 ( -0.289 0.026 -0.321) 0.432 2.122 ( -3.146 -0.459 -1.809) 3.658 2.182 ( 0.867 -1.581 0.915) 2.021 2.206 ( -0.055 -1.208 0.599) 1.349 2.245 ( -0.553 2.274 -0.074) 2.341 2.284 ( 1.174 1.831 0.764) 2.305 2.315 ( -1.198 0.803 -2.098) 2.545 2.355 ( 0.145 -1.270 0.148) 1.286 2.381 ( -0.293 0.683 0.105) 0.750 2.432 ( -1.184 -0.910 0.873) 1.730 2.485 ( -1.120 2.957 -0.350) 3.181 2.497 ( 0.720 4.388 -0.320) 4.458 2.541 ( -0.381 1.310 -1.307) 1.890 2.560 ( 0.341 0.601 1.537) 1.685 2.567 ( 0.074 -0.925 -0.080) 0.931 2.571 ( 0.649 1.704 -0.033) 1.823 2.624 ( 0.587 1.097 0.462) 1.328 2.686 ( 0.846 0.727 0.971) 1.479 2.711 ( 0.727 -0.132 0.616) 0.961 2.735 ( -0.698 -1.493 1.640) 2.325 2.743 ( -0.524 -1.413 -2.672) 3.068 2.788 ( 0.201 1.637 0.548) 1.738 2.838 ( 0.054 0.207 -1.216) 1.234 2.852 ( -0.881 -0.387 -1.181) 1.523 2.919 ( -1.215 -3.152 0.399) 3.401 2.953 ( -0.288 -1.221 -0.218) 1.273 3.003 ( -0.402 1.346 0.111) 1.409 3.018 ( -0.011 2.173 -0.087) 2.175 3.071 ( -0.046 1.184 -0.280) 1.217 3.101 ( 1.242 1.018 1.566) 2.243 3.114 ( -0.171 -2.941 -0.228) 2.955 3.132 ( -1.301 1.833 -0.279) 2.265 3.151 ( -0.171 -1.764 0.103) 1.775 3.175 ( -0.818 -1.165 -0.352) 1.466 3.247 ( -0.254 2.429 -1.843) 3.059 3.294 ( 0.758 0.642 1.630) 1.908 3.300 ( -0.383 -0.121 0.427) 0.586 3.319 ( -0.228 1.864 -0.205) 1.889 3.335 ( -1.280 0.646 0.409) 1.491 3.357 ( -1.130 0.247 0.002) 1.156 3.368 ( -0.644 1.641 -0.762) 1.920 3.399 ( -1.519 -0.266 0.334) 1.578 3.426 ( 0.147 -0.310 1.151) 1.201 3.462 ( 0.014 -1.083 -0.829) 1.364 3.490 ( 0.037 -1.124 -0.126) 1.131 3.522 ( -0.305 -1.354 0.121) 1.393 3.580 ( 1.195 2.550 0.358) 2.838 3.641 ( 0.355 5.302 -1.513) 5.525 3.713 ( 3.180 1.065 1.696) 3.758 3.785 ( -1.001 3.238 -0.044) 3.390 3.839 ( -2.080 -1.759 -2.792) 3.901 3.878 ( -4.549 3.319 2.357) 6.104 3.950 ( 2.092 -0.016 0.531) 2.158 3.994 ( 2.498 0.555 -0.912) 2.716 4.151 ( 5.692 -5.497 0.344) 7.921 4.246 ( -3.259 -8.740 -0.031) 9.328 ======================= Grid point 15 (10/44) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 -8.579 0.000) 8.579 0.726 ( 0.000 8.579 0.000) 8.579 0.765 ( 0.000 -3.726 0.000) 3.726 0.765 ( 0.000 3.726 0.000) 3.726 0.850 ( 0.000 -10.319 0.000) 10.319 0.850 ( 0.000 10.319 0.000) 10.319 0.954 ( 0.000 -0.844 0.000) 0.844 0.954 ( 0.000 0.844 0.000) 0.844 1.040 ( 0.000 -0.952 0.000) 0.952 1.040 ( 0.000 0.952 0.000) 0.952 1.126 ( 0.000 -3.665 0.000) 3.665 1.126 ( 0.000 3.665 0.000) 3.665 1.196 ( 0.000 -1.665 0.000) 1.665 1.196 ( 0.000 1.665 0.000) 1.665 1.294 ( 0.000 -0.435 0.000) 0.435 1.294 ( 0.000 0.435 0.000) 0.435 1.309 ( 0.000 -5.002 0.000) 5.002 1.309 ( 0.000 5.002 0.000) 5.002 1.373 ( 0.000 -0.531 0.000) 0.531 1.373 ( 0.000 0.531 0.000) 0.531 1.404 ( 0.000 -0.712 0.000) 0.712 1.404 ( 0.000 0.712 0.000) 0.712 1.459 ( 0.000 -8.676 0.000) 8.676 1.459 ( 0.000 8.676 0.000) 8.676 1.497 ( 0.000 -2.381 0.000) 2.381 1.497 ( 0.000 2.381 0.000) 2.381 1.617 ( 0.000 -3.398 0.000) 3.398 1.617 ( 0.000 3.398 0.000) 3.398 1.704 ( 0.000 -2.206 0.000) 2.206 1.704 ( 0.000 2.206 0.000) 2.206 1.777 ( 0.000 -0.272 0.000) 0.272 1.777 ( 0.000 0.272 0.000) 0.272 1.829 ( 0.000 -1.575 0.000) 1.575 1.829 ( 0.000 1.575 0.000) 1.575 1.898 ( 0.000 -0.688 0.000) 0.688 1.898 ( 0.000 0.688 0.000) 0.688 2.046 ( 0.000 -1.837 0.000) 1.837 2.046 ( 0.000 1.837 0.000) 1.837 2.064 ( 0.000 -1.312 0.000) 1.312 2.064 ( 0.000 1.312 0.000) 1.312 2.115 ( 0.000 -1.955 0.000) 1.955 2.115 ( 0.000 1.955 0.000) 1.955 2.195 ( 0.000 -1.762 0.000) 1.762 2.195 ( 0.000 1.762 0.000) 1.762 2.299 ( 0.000 -2.179 0.000) 2.179 2.299 ( 0.000 2.179 0.000) 2.179 2.311 ( 0.000 -0.482 0.000) 0.482 2.311 ( 0.000 0.482 0.000) 0.482 2.434 ( 0.000 -2.677 0.000) 2.677 2.434 ( 0.000 2.677 0.000) 2.677 2.481 ( 0.000 -1.651 0.000) 1.651 2.481 ( 0.000 1.651 0.000) 1.651 2.555 ( 0.000 -1.475 0.000) 1.475 2.555 ( 0.000 1.475 0.000) 1.475 2.577 ( 0.000 -0.637 0.000) 0.637 2.577 ( 0.000 0.637 0.000) 0.637 2.665 ( 0.000 -3.550 0.000) 3.550 2.665 ( 0.000 3.550 0.000) 3.550 2.691 ( 0.000 -5.138 0.000) 5.138 2.691 ( 0.000 5.138 0.000) 5.138 2.818 ( 0.000 -2.256 0.000) 2.256 2.818 ( 0.000 2.256 0.000) 2.256 2.841 ( 0.000 -1.538 0.000) 1.538 2.841 ( 0.000 1.538 0.000) 1.538 2.987 ( 0.000 -4.508 0.000) 4.508 2.987 ( 0.000 4.508 0.000) 4.508 3.017 ( 0.000 -0.279 0.000) 0.279 3.017 ( 0.000 0.279 0.000) 0.279 3.085 ( 0.000 -1.832 0.000) 1.832 3.085 ( 0.000 1.832 0.000) 1.832 3.152 ( 0.000 -1.251 0.000) 1.251 3.152 ( 0.000 1.251 0.000) 1.251 3.174 ( 0.000 -1.514 0.000) 1.514 3.174 ( 0.000 1.514 0.000) 1.514 3.238 ( 0.000 -0.725 0.000) 0.725 3.238 ( 0.000 0.725 0.000) 0.725 3.359 ( 0.000 -1.145 0.000) 1.145 3.359 ( 0.000 1.145 0.000) 1.145 3.401 ( 0.000 -0.465 0.000) 0.465 3.401 ( 0.000 0.465 0.000) 0.465 3.450 ( 0.000 -0.603 0.000) 0.603 3.450 ( 0.000 0.603 0.000) 0.603 3.462 ( 0.000 -1.430 0.000) 1.430 3.462 ( 0.000 1.430 0.000) 1.430 3.551 ( 0.000 -1.272 0.000) 1.272 3.551 ( 0.000 1.272 0.000) 1.272 3.630 ( 0.000 -0.126 0.000) 0.126 3.630 ( 0.000 0.126 0.000) 0.126 3.731 ( 0.000 -3.570 0.000) 3.570 3.731 ( 0.000 3.570 0.000) 3.570 3.797 ( 0.000 -1.799 0.000) 1.799 3.797 ( 0.000 1.799 0.000) 1.799 3.886 ( 0.000 -4.094 0.000) 4.094 3.886 ( 0.000 4.094 0.000) 4.094 4.175 ( 0.000 -8.184 0.000) 8.184 4.175 ( 0.000 8.184 0.000) 8.184 ======================= Grid point 17 (11/44) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.648 -2.684 -1.661) 3.222 0.734 ( 0.648 2.684 -1.661) 3.222 0.789 ( 1.972 -3.260 1.239) 4.006 0.789 ( 1.972 3.260 1.239) 4.006 0.886 ( 2.681 -9.049 -0.146) 9.439 0.886 ( 2.681 9.049 -0.146) 9.439 0.968 ( 0.894 -2.258 0.840) 2.570 0.968 ( 0.894 2.258 0.840) 2.570 1.027 ( -0.877 -1.637 -1.822) 2.602 1.027 ( -0.877 1.637 -1.822) 2.602 1.108 ( -1.644 -2.945 3.654) 4.973 1.108 ( -1.644 2.945 3.654) 4.973 1.224 ( 2.313 -4.764 -1.213) 5.433 1.224 ( 2.313 4.764 -1.213) 5.433 1.271 ( -1.759 -3.403 0.967) 3.951 1.271 ( -1.759 3.403 0.967) 3.951 1.318 ( 0.904 -1.329 -1.776) 2.395 1.318 ( 0.904 1.329 -1.776) 2.395 1.357 ( 0.244 -2.092 0.321) 2.130 1.357 ( 0.244 2.092 0.321) 2.130 1.429 ( 0.011 -1.456 -1.861) 2.363 1.429 ( 0.011 1.456 -1.861) 2.363 1.477 ( 0.408 -3.626 2.042) 4.182 1.477 ( 0.408 3.626 2.042) 4.182 1.534 ( 4.537 -6.213 -1.534) 7.845 1.534 ( 4.537 6.213 -1.534) 7.845 1.612 ( -0.280 -2.703 -0.795) 2.832 1.612 ( -0.280 2.703 -0.795) 2.832 1.703 ( 0.115 -2.897 1.918) 3.476 1.703 ( 0.115 2.897 1.918) 3.476 1.746 ( -0.679 -1.859 0.215) 1.990 1.746 ( -0.679 1.859 0.215) 1.990 1.831 ( -0.792 -0.851 -1.260) 1.715 1.831 ( -0.792 0.851 -1.260) 1.715 1.928 ( 2.026 -1.593 1.191) 2.839 1.928 ( 2.026 1.593 1.191) 2.839 1.990 ( -2.629 -1.142 2.188) 3.606 1.990 ( -2.629 1.142 2.188) 3.606 2.094 ( 0.611 -2.251 -1.343) 2.691 2.094 ( 0.611 2.251 -1.343) 2.691 2.126 ( 0.428 -1.517 -1.257) 2.016 2.126 ( 0.428 1.517 -1.257) 2.016 2.193 ( -0.396 -0.738 -0.350) 0.908 2.193 ( -0.396 0.738 -0.350) 0.908 2.294 ( -0.165 -1.150 0.951) 1.501 2.294 ( -0.165 1.150 0.951) 1.501 2.319 ( 0.524 -0.771 -1.395) 1.678 2.319 ( 0.524 0.771 -1.395) 1.678 2.426 ( -0.844 -2.555 0.879) 2.831 2.426 ( -0.844 2.555 0.879) 2.831 2.493 ( 1.186 -1.152 -0.749) 1.815 2.493 ( 1.186 1.152 -0.749) 1.815 2.573 ( 1.211 -0.979 0.586) 1.664 2.573 ( 1.211 0.979 0.586) 1.664 2.586 ( 0.082 -1.553 -0.285) 1.581 2.586 ( 0.082 1.553 -0.285) 1.581 2.647 ( -1.196 -3.089 2.397) 4.088 2.647 ( -1.196 3.089 2.397) 4.088 2.687 ( 0.248 -2.675 -1.349) 3.006 2.687 ( 0.248 2.675 -1.349) 3.006 2.818 ( -0.079 -1.543 0.620) 1.664 2.818 ( -0.079 1.543 0.620) 1.664 2.843 ( -0.188 -2.975 -0.114) 2.983 2.843 ( -0.188 2.975 -0.114) 2.983 2.946 ( -2.756 -3.266 -2.305) 4.856 2.946 ( -2.756 3.266 -2.305) 4.856 3.027 ( 0.618 -1.756 1.920) 2.675 3.027 ( 0.618 1.756 1.920) 2.675 3.070 ( -0.902 -1.937 -1.565) 2.649 3.070 ( -0.902 1.937 -1.565) 2.649 3.133 ( -1.116 -1.903 -0.419) 2.245 3.133 ( -1.116 1.903 -0.419) 2.245 3.185 ( -0.294 -0.306 0.157) 0.452 3.185 ( -0.294 0.306 0.157) 0.452 3.252 ( 1.327 -1.191 0.820) 1.963 3.252 ( 1.327 1.191 0.820) 1.963 3.340 ( -1.213 -1.440 -1.347) 2.315 3.340 ( -1.213 1.440 -1.347) 2.315 3.396 ( -1.127 -1.046 1.003) 1.836 3.396 ( -1.127 1.046 1.003) 1.836 3.428 ( -2.175 -1.706 0.276) 2.778 3.428 ( -2.175 1.706 0.276) 2.778 3.447 ( -1.520 -1.616 0.560) 2.289 3.447 ( -1.520 1.616 0.560) 2.289 3.507 ( -0.718 -2.475 -1.048) 2.782 3.507 ( -0.718 2.475 -1.048) 2.782 3.615 ( -0.727 -2.039 1.437) 2.598 3.615 ( -0.727 2.039 1.437) 2.598 3.771 ( 1.999 -4.022 -0.365) 4.506 3.771 ( 1.999 4.022 -0.365) 4.506 3.848 ( 2.030 -3.395 -0.147) 3.958 3.848 ( 2.030 3.395 -0.147) 3.958 3.931 ( 4.803 -4.064 -0.460) 6.308 3.931 ( 4.803 4.064 -0.460) 6.308 4.138 ( -2.942 -8.585 0.320) 9.080 4.138 ( -2.942 8.585 0.320) 9.080 ======================= Grid point 19 (12/44) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -0.072 -3.256 -1.111) 3.441 0.740 ( -0.072 3.256 -1.111) 3.441 0.845 ( 3.340 -3.121 -0.965) 4.672 0.845 ( 3.340 3.121 -0.965) 4.672 0.900 ( -1.547 -4.345 3.856) 6.012 0.900 ( -1.547 4.345 3.856) 6.012 0.974 ( -0.334 -0.635 -1.435) 1.604 0.974 ( -0.334 0.635 -1.435) 1.604 1.039 ( 1.392 -2.763 -2.022) 3.696 1.039 ( 1.392 2.763 -2.022) 3.696 1.081 ( -0.331 -3.887 1.867) 4.325 1.081 ( -0.331 3.887 1.867) 4.325 1.216 ( -1.839 -3.953 1.128) 4.504 1.216 ( -1.839 3.953 1.128) 4.504 1.275 ( 1.503 -4.567 0.411) 4.826 1.275 ( 1.503 4.567 0.411) 4.826 1.330 ( -0.084 -1.949 -1.507) 2.465 1.330 ( -0.084 1.949 -1.507) 2.465 1.357 ( -1.205 -2.099 -1.543) 2.870 1.357 ( -1.205 2.099 -1.543) 2.870 1.430 ( 0.424 -3.907 1.566) 4.230 1.430 ( 0.424 3.907 1.566) 4.230 1.490 ( 0.929 -2.313 -0.368) 2.520 1.490 ( 0.929 2.313 -0.368) 2.520 1.591 ( 1.664 -1.684 -0.980) 2.562 1.591 ( 1.664 1.684 -0.980) 2.562 1.664 ( 3.614 -3.295 0.292) 4.899 1.664 ( 3.614 3.295 0.292) 4.899 1.706 ( -0.141 -1.186 -0.579) 1.327 1.706 ( -0.141 1.186 -0.579) 1.327 1.735 ( -0.988 -1.053 1.479) 2.067 1.735 ( -0.988 1.053 1.479) 2.067 1.820 ( -0.482 -2.431 0.636) 2.558 1.820 ( -0.482 2.431 0.636) 2.558 1.947 ( 1.781 -0.794 -2.185) 2.929 1.947 ( 1.781 0.794 -2.185) 2.929 1.988 ( 0.897 -2.320 2.480) 3.513 1.988 ( 0.897 2.320 2.480) 3.513 2.087 ( -1.271 -2.156 0.448) 2.543 2.087 ( -1.271 2.156 0.448) 2.543 2.114 ( -0.958 -1.901 -0.785) 2.269 2.114 ( -0.958 1.901 -0.785) 2.269 2.171 ( -1.445 -1.531 -1.147) 2.397 2.171 ( -1.445 1.531 -1.147) 2.397 2.296 ( 0.020 -1.742 0.436) 1.796 2.296 ( 0.020 1.742 0.436) 1.796 2.326 ( 0.343 -1.272 -0.412) 1.381 2.326 ( 0.343 1.272 -0.412) 1.381 2.405 ( -0.839 -1.541 0.395) 1.799 2.405 ( -0.839 1.541 0.395) 1.799 2.517 ( 0.863 -1.236 -1.052) 1.838 2.517 ( 0.863 1.236 -1.052) 1.838 2.560 ( -1.331 -0.224 0.139) 1.357 2.560 ( -1.331 0.224 0.139) 1.357 2.597 ( 0.532 -0.035 0.348) 0.637 2.597 ( 0.532 0.035 0.348) 0.637 2.633 ( 0.028 -2.865 1.746) 3.355 2.633 ( 0.028 2.865 1.746) 3.355 2.714 ( 1.339 -0.064 -0.421) 1.405 2.714 ( 1.339 0.064 -0.421) 1.405 2.807 ( -0.982 -2.455 -0.369) 2.670 2.807 ( -0.982 2.455 -0.369) 2.670 2.836 ( -0.102 -3.597 0.542) 3.639 2.836 ( -0.102 3.597 0.542) 3.639 2.911 ( -0.515 -3.524 -1.636) 3.919 2.911 ( -0.515 3.524 -1.636) 3.919 3.034 ( -0.308 -2.745 0.447) 2.799 3.034 ( -0.308 2.745 0.447) 2.799 3.058 ( -0.046 -1.834 -0.177) 1.843 3.058 ( -0.046 1.834 -0.177) 1.843 3.127 ( 0.752 -1.706 -0.202) 1.876 3.127 ( 0.752 1.706 -0.202) 1.876 3.163 ( -1.439 -0.720 0.002) 1.609 3.163 ( -1.439 0.720 0.002) 1.609 3.276 ( 0.579 -0.847 0.074) 1.029 3.276 ( 0.579 0.847 0.074) 1.029 3.318 ( -0.636 -1.029 -0.260) 1.237 3.318 ( -0.636 1.029 -0.260) 1.237 3.370 ( -0.768 -2.220 1.130) 2.607 3.370 ( -0.768 2.220 1.130) 2.607 3.385 ( -1.576 -0.939 -0.450) 1.889 3.385 ( -1.576 0.939 -0.450) 1.889 3.433 ( -0.223 -1.731 0.373) 1.785 3.433 ( -0.223 1.731 0.373) 1.785 3.492 ( -0.668 -1.147 -0.523) 1.427 3.492 ( -0.668 1.147 -0.523) 1.427 3.652 ( 2.925 -3.475 1.528) 4.792 3.652 ( 2.925 3.475 1.528) 4.792 3.766 ( -1.127 -3.549 -2.451) 4.458 3.766 ( -1.127 3.549 -2.451) 4.458 3.860 ( -1.076 -3.028 1.410) 3.509 3.860 ( -1.076 3.028 1.410) 3.509 4.015 ( 2.452 -5.524 -0.595) 6.073 4.015 ( 2.452 5.524 -0.595) 6.073 4.099 ( -0.507 -6.437 0.369) 6.467 4.099 ( -0.507 6.437 0.369) 6.467 ======================= Grid point 35 (13/44) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( -0.154 0.000 13.377) 13.378 0.250 ( -0.509 0.000 13.732) 13.741 0.358 ( -0.998 0.000 18.356) 18.384 0.718 ( -2.445 0.000 -6.623) 7.060 0.758 ( -0.032 0.000 -10.420) 10.420 0.791 ( 4.538 0.000 -5.577) 7.190 0.917 ( 0.573 0.000 3.191) 3.242 0.957 ( 1.344 0.000 -4.327) 4.530 0.991 ( 1.135 0.000 -2.572) 2.812 1.023 ( -1.086 0.000 -0.761) 1.326 1.140 ( -0.913 0.000 4.463) 4.555 1.147 ( 0.182 0.000 3.262) 3.267 1.218 ( -0.252 0.000 7.804) 7.808 1.232 ( -3.327 0.000 -6.988) 7.740 1.245 ( -1.510 0.000 2.671) 3.068 1.294 ( 3.171 0.000 -3.241) 4.535 1.410 ( 0.092 0.000 2.101) 2.103 1.424 ( 0.100 0.000 -1.016) 1.021 1.436 ( -3.170 0.000 2.375) 3.961 1.467 ( 0.681 0.000 -4.589) 4.639 1.514 ( -0.374 0.000 0.474) 0.604 1.567 ( -0.504 0.000 -0.287) 0.580 1.575 ( 1.873 0.000 -0.906) 2.081 1.585 ( 0.373 0.000 0.313) 0.487 1.594 ( -2.223 0.000 0.032) 2.223 1.650 ( 5.797 0.000 -1.639) 6.025 1.670 ( 2.559 0.000 1.203) 2.827 1.680 ( 1.929 0.000 1.757) 2.609 1.699 ( -2.570 0.000 1.373) 2.914 1.735 ( 0.791 0.000 -4.288) 4.360 1.763 ( 0.008 0.000 1.915) 1.915 1.797 ( -0.640 0.000 1.562) 1.688 1.850 ( -3.582 0.000 -3.129) 4.756 1.869 ( 0.002 0.000 5.259) 5.259 1.906 ( 2.188 0.000 -3.773) 4.362 1.939 ( -0.869 0.000 -2.768) 2.901 2.010 ( 2.057 0.000 -4.833) 5.252 2.065 ( 1.827 0.000 1.861) 2.608 2.099 ( -3.789 0.000 -0.233) 3.796 2.102 ( 0.412 0.000 -1.750) 1.798 2.133 ( 0.441 0.000 0.975) 1.070 2.163 ( -1.501 0.000 1.031) 1.821 2.189 ( -1.934 0.000 -0.002) 1.934 2.231 ( 1.160 0.000 -0.584) 1.299 2.264 ( -0.090 0.000 0.393) 0.403 2.288 ( -2.448 0.000 1.253) 2.750 2.298 ( 0.451 0.000 0.186) 0.488 2.315 ( -0.152 0.000 2.688) 2.692 2.390 ( 0.930 0.000 -3.211) 3.343 2.404 ( 0.911 0.000 3.037) 3.170 2.416 ( -0.256 0.000 -4.920) 4.927 2.471 ( 1.601 0.000 4.553) 4.827 2.480 ( -0.673 0.000 0.890) 1.116 2.546 ( 0.163 0.000 1.741) 1.749 2.598 ( -1.531 0.000 2.170) 2.656 2.620 ( -0.346 0.000 -1.744) 1.778 2.631 ( -0.708 0.000 1.681) 1.823 2.666 ( -1.211 0.000 1.654) 2.050 2.677 ( 0.615 0.000 -1.700) 1.808 2.752 ( -0.280 0.000 4.639) 4.648 2.766 ( -0.143 0.000 -2.870) 2.873 2.818 ( 1.359 0.000 -1.110) 1.755 2.858 ( -0.963 0.000 -0.465) 1.069 2.870 ( 0.958 0.000 -4.430) 4.532 2.875 ( 0.082 0.000 -0.086) 0.119 2.908 ( -0.687 0.000 -0.103) 0.695 2.980 ( -0.761 0.000 -0.385) 0.853 3.016 ( 0.957 0.000 -0.991) 1.378 3.108 ( 2.816 0.000 1.033) 2.999 3.151 ( -0.010 0.000 1.976) 1.976 3.153 ( -1.059 0.000 1.182) 1.587 3.170 ( -1.084 0.000 -1.074) 1.526 3.197 ( 1.088 0.000 -1.180) 1.605 3.203 ( 0.359 0.000 -0.247) 0.436 3.208 ( -1.476 0.000 1.500) 2.104 3.238 ( -1.730 0.000 0.534) 1.811 3.277 ( 1.330 0.000 -1.601) 2.081 3.279 ( -0.161 0.000 2.212) 2.218 3.326 ( -0.057 0.000 2.627) 2.628 3.387 ( 0.741 0.000 -2.755) 2.853 3.409 ( -0.976 0.000 1.259) 1.593 3.455 ( 0.022 0.000 0.184) 0.185 3.475 ( 0.016 0.000 -0.462) 0.462 3.497 ( 2.556 0.000 -1.650) 3.042 3.538 ( 0.347 0.000 0.391) 0.523 3.550 ( 0.757 0.000 -0.199) 0.783 3.607 ( -0.799 0.000 3.946) 4.026 3.618 ( -0.585 0.000 1.635) 1.736 3.680 ( -4.056 0.000 -0.218) 4.062 3.718 ( 4.947 0.000 0.728) 5.000 3.798 ( -1.259 0.000 -2.997) 3.251 3.821 ( -4.999 0.000 -2.964) 5.812 3.832 ( -2.068 0.000 -0.479) 2.123 3.962 ( 3.229 0.000 -2.776) 4.258 4.174 ( -0.445 0.000 4.563) 4.585 4.297 ( 3.191 0.000 -1.665) 3.599 ======================= Grid point 36 (14/44) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 10.863 0.000 3.817) 11.514 0.389 ( 11.535 0.000 7.661) 13.847 0.626 ( 15.389 0.000 9.104) 17.880 0.658 ( -2.439 0.000 -7.320) 7.715 0.791 ( 2.874 0.000 -9.454) 9.881 0.854 ( 1.187 0.000 -5.062) 5.199 0.927 ( -0.572 0.000 3.903) 3.945 0.953 ( -1.368 0.000 -5.734) 5.895 1.022 ( 2.360 0.000 -0.747) 2.475 1.055 ( 2.573 0.000 0.163) 2.578 1.133 ( -0.699 0.000 5.346) 5.392 1.133 ( -0.911 0.000 5.627) 5.700 1.156 ( -4.583 0.000 4.180) 6.202 1.188 ( 0.289 0.000 -4.812) 4.821 1.308 ( 7.931 0.000 1.232) 8.026 1.319 ( -4.385 0.000 0.146) 4.387 1.391 ( -0.891 0.000 3.852) 3.954 1.429 ( 6.476 0.000 -2.613) 6.983 1.451 ( -4.563 0.000 -0.201) 4.568 1.479 ( 2.833 0.000 0.769) 2.935 1.498 ( 1.682 0.000 -4.442) 4.750 1.501 ( 1.279 0.000 1.429) 1.918 1.552 ( -2.855 0.000 2.421) 3.743 1.577 ( -2.676 0.000 -1.090) 2.889 1.605 ( -0.265 0.000 -2.366) 2.380 1.622 ( -3.032 0.000 3.945) 4.975 1.722 ( 2.330 0.000 -1.048) 2.555 1.730 ( 2.274 0.000 -0.648) 2.365 1.735 ( -0.480 0.000 -2.185) 2.237 1.749 ( 0.225 0.000 -3.418) 3.426 1.797 ( 0.068 0.000 1.038) 1.040 1.833 ( 5.336 0.000 2.923) 6.084 1.835 ( 2.652 0.000 -4.893) 5.565 1.887 ( 1.947 0.000 3.879) 4.340 1.902 ( -3.162 0.000 -2.454) 4.002 1.954 ( -1.579 0.000 -3.628) 3.957 1.975 ( -3.053 0.000 0.856) 3.171 2.046 ( 1.416 0.000 -3.822) 4.075 2.069 ( -1.391 0.000 2.273) 2.664 2.093 ( -0.981 0.000 -2.877) 3.039 2.129 ( -1.127 0.000 0.892) 1.438 2.129 ( -1.442 0.000 2.963) 3.295 2.173 ( -0.479 0.000 -2.145) 2.198 2.232 ( -2.401 0.000 0.846) 2.545 2.239 ( -0.979 0.000 -0.505) 1.101 2.253 ( -0.690 0.000 0.665) 0.958 2.298 ( -0.530 0.000 -0.015) 0.530 2.329 ( 1.144 0.000 2.891) 3.109 2.375 ( -1.968 0.000 -5.320) 5.672 2.412 ( -0.535 0.000 -1.067) 1.194 2.416 ( -0.320 0.000 4.134) 4.147 2.461 ( -0.834 0.000 0.385) 0.918 2.501 ( 0.856 0.000 5.028) 5.100 2.532 ( -1.413 0.000 2.545) 2.911 2.569 ( -0.256 0.000 0.144) 0.294 2.607 ( -1.526 0.000 2.536) 2.959 2.643 ( 1.373 0.000 -2.982) 3.282 2.649 ( -0.866 0.000 -0.544) 1.023 2.685 ( 0.370 0.000 -1.019) 1.084 2.733 ( -0.976 0.000 3.261) 3.404 2.760 ( -0.732 0.000 -2.131) 2.253 2.842 ( -0.140 0.000 -2.519) 2.523 2.856 ( 2.782 0.000 0.114) 2.785 2.869 ( -0.142 0.000 -0.199) 0.244 2.880 ( -0.758 0.000 -2.136) 2.267 2.912 ( 1.283 0.000 -2.355) 2.682 2.961 ( -0.661 0.000 0.293) 0.723 3.008 ( -0.797 0.000 0.487) 0.934 3.121 ( -1.709 0.000 -0.177) 1.718 3.123 ( -1.255 0.000 2.140) 2.481 3.150 ( 0.735 0.000 1.190) 1.399 3.152 ( -0.822 0.000 -0.954) 1.259 3.168 ( -1.315 0.000 4.406) 4.598 3.205 ( 0.304 0.000 -0.291) 0.421 3.216 ( 0.759 0.000 -0.660) 1.006 3.229 ( -0.334 0.000 2.010) 2.037 3.273 ( -1.368 0.000 1.521) 2.045 3.319 ( -0.763 0.000 2.159) 2.290 3.337 ( -3.633 0.000 2.127) 4.210 3.348 ( 4.098 0.000 -0.478) 4.126 3.384 ( -1.440 0.000 1.284) 1.929 3.433 ( -0.163 0.000 0.361) 0.396 3.465 ( -3.978 0.000 2.978) 4.970 3.466 ( -0.707 0.000 -0.988) 1.215 3.519 ( -0.963 0.000 -2.191) 2.393 3.531 ( -1.103 0.000 -0.203) 1.122 3.543 ( -3.517 0.000 3.036) 4.647 3.595 ( -0.691 0.000 -1.240) 1.419 3.623 ( 1.238 0.000 0.280) 1.269 3.696 ( -2.648 0.000 2.090) 3.374 3.753 ( -1.348 0.000 -1.349) 1.907 3.856 ( 1.836 0.000 -6.879) 7.120 3.906 ( 7.282 0.000 3.038) 7.890 4.096 ( 7.652 0.000 -1.249) 7.753 4.145 ( -1.626 0.000 5.914) 6.134 4.439 ( 2.271 0.000 -11.038) 11.269 ======================= Grid point 37 (15/44) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 11.571 0.000 -0.195) 11.572 0.593 ( 3.557 0.000 -3.568) 5.038 0.657 ( 5.363 0.000 0.401) 5.378 0.724 ( -5.188 0.000 -6.959) 8.680 0.849 ( -2.127 0.000 2.101) 2.990 0.887 ( 4.760 0.000 -5.963) 7.630 0.902 ( -0.384 0.000 -6.181) 6.193 0.955 ( 1.960 0.000 -4.012) 4.465 0.977 ( -6.427 0.000 0.526) 6.448 1.061 ( -3.751 0.000 -0.255) 3.760 1.129 ( -1.365 0.000 5.850) 6.007 1.173 ( 2.655 0.000 3.297) 4.234 1.173 ( 10.900 0.000 4.268) 11.706 1.218 ( 1.417 0.000 3.229) 3.526 1.258 ( -0.253 0.000 3.589) 3.598 1.359 ( -0.759 0.000 5.906) 5.954 1.438 ( -2.130 0.000 2.297) 3.133 1.448 ( 3.713 0.000 -0.855) 3.811 1.478 ( -5.062 0.000 2.684) 5.729 1.486 ( -0.375 0.000 1.525) 1.571 1.502 ( -1.600 0.000 1.549) 2.227 1.506 ( 1.149 0.000 3.431) 3.619 1.552 ( 2.661 0.000 -5.011) 5.673 1.586 ( 3.649 0.000 0.697) 3.715 1.628 ( 1.464 0.000 -1.766) 2.294 1.634 ( 5.146 0.000 -4.843) 7.067 1.672 ( -6.445 0.000 0.288) 6.451 1.712 ( 1.013 0.000 -4.234) 4.353 1.764 ( 0.062 0.000 1.895) 1.896 1.767 ( -0.604 0.000 -2.607) 2.676 1.793 ( 0.061 0.000 -0.765) 0.768 1.817 ( 1.063 0.000 -3.882) 4.025 1.881 ( -0.404 0.000 -1.305) 1.366 1.897 ( 0.168 0.000 0.309) 0.351 1.906 ( 0.815 0.000 -3.473) 3.567 1.922 ( -0.120 0.000 -0.626) 0.638 1.997 ( 0.983 0.000 0.046) 0.984 2.018 ( -2.301 0.000 1.490) 2.741 2.046 ( -4.191 0.000 0.099) 4.193 2.085 ( 0.194 0.000 -0.583) 0.615 2.101 ( -1.962 0.000 -0.177) 1.970 2.113 ( 2.546 0.000 -1.099) 2.773 2.151 ( -0.769 0.000 -1.052) 1.303 2.165 ( -3.346 0.000 0.354) 3.365 2.220 ( -0.496 0.000 -0.114) 0.509 2.245 ( 0.041 0.000 0.559) 0.560 2.282 ( -0.832 0.000 0.156) 0.846 2.350 ( 0.610 0.000 3.678) 3.728 2.354 ( 0.257 0.000 -4.361) 4.369 2.393 ( -1.368 0.000 2.364) 2.731 2.403 ( 0.006 0.000 -0.079) 0.079 2.449 ( -0.327 0.000 0.873) 0.932 2.474 ( -3.071 0.000 6.292) 7.002 2.520 ( 0.277 0.000 2.728) 2.742 2.587 ( 1.739 0.000 -2.025) 2.669 2.589 ( 0.109 0.000 3.417) 3.419 2.635 ( -0.069 0.000 -2.123) 2.124 2.641 ( -1.110 0.000 -3.088) 3.282 2.694 ( -0.171 0.000 -0.942) 0.957 2.725 ( 0.051 0.000 1.560) 1.561 2.758 ( 1.239 0.000 -2.614) 2.893 2.852 ( 0.372 0.000 -3.243) 3.264 2.867 ( -0.259 0.000 -1.848) 1.866 2.871 ( 0.368 0.000 -3.489) 3.508 2.920 ( -0.071 0.000 -1.871) 1.872 2.926 ( 3.501 0.000 1.758) 3.918 2.972 ( 1.258 0.000 1.570) 2.012 2.974 ( -2.917 0.000 1.657) 3.354 3.078 ( -2.609 0.000 -0.176) 2.615 3.122 ( 1.107 0.000 1.947) 2.240 3.137 ( -0.301 0.000 1.496) 1.526 3.140 ( -1.289 0.000 3.220) 3.468 3.167 ( 0.568 0.000 3.499) 3.545 3.204 ( -0.993 0.000 -1.565) 1.853 3.217 ( 0.257 0.000 1.159) 1.187 3.231 ( 0.609 0.000 -1.118) 1.273 3.250 ( 0.156 0.000 3.866) 3.869 3.296 ( -1.141 0.000 1.107) 1.590 3.306 ( -0.773 0.000 0.061) 0.776 3.353 ( -1.402 0.000 2.042) 2.477 3.407 ( 1.225 0.000 0.720) 1.421 3.410 ( -1.559 0.000 1.900) 2.458 3.440 ( 0.478 0.000 -0.070) 0.484 3.454 ( -0.324 0.000 0.178) 0.369 3.487 ( -1.139 0.000 -1.901) 2.216 3.508 ( -0.241 0.000 -2.650) 2.661 3.525 ( 0.394 0.000 1.861) 1.902 3.581 ( -0.536 0.000 -1.319) 1.424 3.657 ( 1.654 0.000 -0.800) 1.838 3.671 ( -0.505 0.000 -0.104) 0.515 3.727 ( -1.215 0.000 0.415) 1.284 3.849 ( -1.360 0.000 -6.766) 6.901 4.026 ( 3.918 0.000 5.094) 6.427 4.128 ( -0.396 0.000 6.435) 6.447 4.233 ( 4.647 0.000 -1.450) 4.868 4.416 ( -2.395 0.000 -9.026) 9.339 ======================= Grid point 38 (16/44) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -11.014 0.000 -1.196) 11.079 0.578 ( -4.770 0.000 -4.485) 6.548 0.681 ( -3.510 0.000 2.199) 4.142 0.775 ( 7.670 0.000 -6.669) 10.164 0.794 ( -1.941 0.000 1.660) 2.554 0.881 ( 0.112 0.000 -9.674) 9.674 0.888 ( -4.118 0.000 -5.565) 6.922 1.000 ( -3.007 0.000 -1.214) 3.243 1.007 ( 0.280 0.000 -0.061) 0.286 1.012 ( 6.990 0.000 2.804) 7.532 1.111 ( -0.296 0.000 4.909) 4.918 1.157 ( -2.533 0.000 2.258) 3.393 1.195 ( -7.924 0.000 3.814) 8.794 1.280 ( 2.991 0.000 3.192) 4.375 1.282 ( 2.293 0.000 4.859) 5.373 1.359 ( -4.059 0.000 4.331) 5.936 1.366 ( 1.505 0.000 4.371) 4.623 1.390 ( 1.410 0.000 -0.661) 1.558 1.412 ( -4.410 0.000 -0.749) 4.474 1.484 ( -0.070 0.000 2.384) 2.385 1.517 ( 0.975 0.000 1.374) 1.685 1.547 ( -1.469 0.000 1.390) 2.022 1.594 ( -0.126 0.000 -1.340) 1.346 1.597 ( -1.433 0.000 -5.473) 5.658 1.655 ( 0.885 0.000 2.958) 3.088 1.671 ( 3.768 0.000 1.548) 4.074 1.704 ( 2.468 0.000 -0.965) 2.650 1.727 ( -4.503 0.000 0.784) 4.571 1.743 ( -1.479 0.000 -7.644) 7.786 1.747 ( -3.163 0.000 -3.159) 4.470 1.761 ( 1.318 0.000 -2.714) 3.017 1.850 ( 3.952 0.000 -0.051) 3.952 1.852 ( -2.613 0.000 -1.629) 3.079 1.879 ( -1.529 0.000 -0.385) 1.577 1.903 ( 2.114 0.000 -3.517) 4.104 1.919 ( 0.290 0.000 -1.845) 1.867 1.974 ( -2.483 0.000 2.720) 3.683 2.012 ( -0.852 0.000 0.048) 0.853 2.012 ( -2.350 0.000 0.907) 2.519 2.072 ( 5.658 0.000 -0.291) 5.665 2.116 ( 1.102 0.000 -3.131) 3.320 2.118 ( -0.828 0.000 0.343) 0.897 2.174 ( 2.601 0.000 0.215) 2.610 2.189 ( 2.289 0.000 -1.135) 2.555 2.228 ( 2.269 0.000 0.332) 2.293 2.252 ( 0.410 0.000 0.660) 0.777 2.274 ( 0.221 0.000 -0.245) 0.330 2.338 ( -1.454 0.000 3.730) 4.004 2.373 ( 1.223 0.000 -3.788) 3.980 2.380 ( -0.169 0.000 0.594) 0.618 2.419 ( 1.532 0.000 0.149) 1.539 2.436 ( -0.332 0.000 5.863) 5.872 2.440 ( -0.546 0.000 1.099) 1.227 2.525 ( 0.216 0.000 3.722) 3.728 2.607 ( 1.465 0.000 3.785) 4.058 2.620 ( -0.636 0.000 -2.263) 2.351 2.627 ( 1.855 0.000 -1.536) 2.408 2.651 ( 1.527 0.000 -2.186) 2.667 2.682 ( -0.838 0.000 -1.879) 2.057 2.731 ( 0.551 0.000 1.456) 1.557 2.795 ( 1.614 0.000 -3.309) 3.681 2.843 ( -0.236 0.000 -2.759) 2.769 2.848 ( -2.096 0.000 -1.303) 2.468 2.888 ( 0.382 0.000 -3.731) 3.750 2.910 ( -2.552 0.000 0.814) 2.679 2.916 ( -0.433 0.000 -0.564) 0.711 2.972 ( 0.899 0.000 1.141) 1.453 2.998 ( 0.957 0.000 0.566) 1.112 3.021 ( -2.139 0.000 1.507) 2.616 3.126 ( 0.228 0.000 1.692) 1.708 3.143 ( 0.641 0.000 0.909) 1.112 3.147 ( 1.065 0.000 3.439) 3.600 3.172 ( -0.108 0.000 2.342) 2.344 3.194 ( -0.059 0.000 -1.293) 1.294 3.223 ( -1.153 0.000 -0.228) 1.175 3.235 ( 1.469 0.000 1.330) 1.982 3.272 ( 1.707 0.000 5.011) 5.294 3.296 ( 0.002 0.000 -0.339) 0.339 3.298 ( 0.936 0.000 0.237) 0.966 3.325 ( -0.836 0.000 3.129) 3.239 3.394 ( -0.046 0.000 0.723) 0.724 3.418 ( 0.348 0.000 0.547) 0.648 3.443 ( -0.296 0.000 0.043) 0.299 3.470 ( 1.856 0.000 0.561) 1.939 3.484 ( 0.247 0.000 -1.226) 1.250 3.513 ( 0.699 0.000 -2.222) 2.329 3.549 ( 1.854 0.000 0.274) 1.874 3.589 ( 1.532 0.000 -0.469) 1.602 3.628 ( -3.441 0.000 -0.952) 3.570 3.666 ( -0.975 0.000 -0.785) 1.252 3.722 ( 1.041 0.000 0.431) 1.127 3.856 ( 1.517 0.000 -6.668) 6.838 4.039 ( -2.867 0.000 6.792) 7.373 4.128 ( 0.719 0.000 5.625) 5.671 4.212 ( -6.027 0.000 -2.634) 6.578 4.422 ( 2.200 0.000 -8.477) 8.758 ======================= Grid point 39 (17/44) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( -9.586 0.000 4.611) 10.637 0.387 ( -10.998 0.000 6.944) 13.007 0.669 ( -18.497 0.000 9.560) 20.822 0.687 ( 2.974 0.000 -9.243) 9.709 0.767 ( -0.863 0.000 1.269) 1.535 0.802 ( -4.392 0.000 -6.597) 7.925 0.900 ( 1.298 0.000 -4.699) 4.875 0.909 ( 3.100 0.000 -5.332) 6.168 1.032 ( 0.293 0.000 0.086) 0.305 1.035 ( -4.048 0.000 1.152) 4.208 1.139 ( 1.697 0.000 -0.523) 1.776 1.153 ( 0.126 0.000 1.414) 1.420 1.185 ( 3.489 0.000 6.992) 7.814 1.267 ( -3.963 0.000 7.291) 8.298 1.298 ( -1.887 0.000 0.304) 1.912 1.340 ( -1.742 0.000 -0.837) 1.933 1.368 ( 1.133 0.000 1.917) 2.227 1.371 ( 2.078 0.000 -1.974) 2.866 1.430 ( 3.457 0.000 -2.077) 4.033 1.491 ( 1.220 0.000 0.307) 1.258 1.512 ( 0.528 0.000 2.833) 2.882 1.513 ( -1.143 0.000 0.438) 1.224 1.547 ( -2.772 0.000 -4.133) 4.977 1.569 ( -1.297 0.000 -1.634) 2.086 1.627 ( -1.116 0.000 1.290) 1.706 1.654 ( -0.293 0.000 3.157) 3.170 1.683 ( -2.573 0.000 -4.072) 4.817 1.690 ( -1.296 0.000 -4.845) 5.016 1.730 ( -0.350 0.000 -3.427) 3.445 1.731 ( -0.413 0.000 1.709) 1.758 1.789 ( -2.568 0.000 0.754) 2.676 1.826 ( -0.569 0.000 4.176) 4.215 1.869 ( 0.139 0.000 2.202) 2.206 1.890 ( -0.363 0.000 -2.193) 2.223 1.912 ( -2.279 0.000 -1.482) 2.719 1.945 ( 0.537 0.000 -2.883) 2.932 1.960 ( 2.215 0.000 -1.281) 2.558 2.027 ( 1.053 0.000 -1.827) 2.109 2.032 ( 6.325 0.000 1.489) 6.498 2.117 ( 0.354 0.000 -1.545) 1.585 2.120 ( 0.649 0.000 0.775) 1.011 2.163 ( 1.729 0.000 -0.537) 1.811 2.208 ( 0.800 0.000 -0.759) 1.102 2.216 ( 0.521 0.000 -0.892) 1.033 2.258 ( 0.336 0.000 0.703) 0.779 2.290 ( 2.372 0.000 -0.433) 2.412 2.292 ( 0.840 0.000 -1.433) 1.661 2.315 ( -0.340 0.000 4.071) 4.085 2.386 ( -0.316 0.000 -2.685) 2.704 2.390 ( 0.894 0.000 0.828) 1.219 2.418 ( -0.376 0.000 -2.253) 2.285 2.442 ( 0.893 0.000 5.778) 5.846 2.467 ( 1.896 0.000 0.819) 2.066 2.536 ( 0.758 0.000 2.731) 2.834 2.611 ( -0.487 0.000 -0.421) 0.644 2.632 ( 0.649 0.000 2.612) 2.692 2.651 ( -0.843 0.000 -0.207) 0.868 2.662 ( 0.243 0.000 -1.661) 1.679 2.680 ( 0.577 0.000 0.500) 0.763 2.748 ( 0.722 0.000 2.717) 2.811 2.784 ( -1.537 0.000 -4.376) 4.638 2.803 ( -0.906 0.000 -0.051) 0.908 2.868 ( -0.688 0.000 0.588) 0.905 2.874 ( 0.289 0.000 -2.348) 2.366 2.878 ( -0.889 0.000 -0.450) 0.997 2.908 ( 0.184 0.000 -2.772) 2.778 2.984 ( 1.008 0.000 -0.287) 1.048 2.992 ( -0.645 0.000 -0.642) 0.910 3.038 ( 3.079 0.000 1.108) 3.272 3.144 ( 0.697 0.000 1.970) 2.090 3.154 ( 0.581 0.000 1.019) 1.173 3.173 ( 1.096 0.000 1.434) 1.805 3.183 ( 1.808 0.000 -0.176) 1.817 3.189 ( -0.388 0.000 -1.490) 1.540 3.205 ( -0.466 0.000 1.086) 1.181 3.254 ( 0.174 0.000 2.288) 2.295 3.299 ( -0.542 0.000 1.090) 1.217 3.299 ( -0.959 0.000 -0.803) 1.251 3.321 ( 3.621 0.000 2.473) 4.385 3.327 ( 0.108 0.000 4.378) 4.379 3.419 ( 2.756 0.000 0.835) 2.879 3.425 ( -0.200 0.000 0.733) 0.759 3.438 ( 0.300 0.000 0.978) 1.023 3.473 ( -0.626 0.000 -1.892) 1.993 3.514 ( 1.971 0.000 1.973) 2.789 3.531 ( 0.993 0.000 -1.536) 1.829 3.589 ( 0.412 0.000 2.184) 2.222 3.609 ( 4.250 0.000 -2.066) 4.726 3.623 ( 0.453 0.000 0.427) 0.622 3.658 ( 1.637 0.000 2.482) 2.973 3.760 ( 2.971 0.000 -0.827) 3.084 3.854 ( -2.240 0.000 -6.963) 7.314 3.938 ( -6.313 0.000 4.894) 7.987 4.062 ( -7.720 0.000 -2.828) 8.221 4.156 ( 1.744 0.000 6.138) 6.381 4.420 ( -4.076 0.000 -11.146) 11.868 ======================= Grid point 40 (18/44) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.737 10.002 8.150) 12.923 0.386 ( -2.138 11.299 8.993) 14.598 0.587 ( -0.062 17.324 7.139) 18.738 0.706 ( -1.619 1.136 -3.023) 3.613 0.793 ( 2.420 3.229 -10.120) 10.895 0.844 ( 1.088 4.068 -3.189) 5.282 0.887 ( -0.260 -1.898 0.247) 1.932 0.953 ( 1.819 -1.536 -2.577) 3.509 0.984 ( 1.027 -0.939 -2.608) 2.956 1.037 ( -0.486 1.966 -0.127) 2.029 1.114 ( -1.222 -2.707 3.456) 4.557 1.142 ( -0.119 -0.689 1.606) 1.752 1.175 ( -0.521 -3.137 4.015) 5.122 1.220 ( -0.696 -1.581 -2.351) 2.917 1.277 ( -1.024 1.738 4.933) 5.330 1.309 ( 0.870 -0.153 -3.544) 3.653 1.362 ( 0.638 -2.031 -2.515) 3.295 1.377 ( 0.617 -3.676 2.255) 4.357 1.441 ( -3.197 0.118 2.936) 4.342 1.470 ( 1.414 -2.786 1.294) 3.382 1.482 ( -1.809 -3.038 -0.121) 3.538 1.517 ( -0.133 -2.300 -0.872) 2.463 1.528 ( 1.163 -1.569 -1.899) 2.724 1.565 ( 0.219 -2.187 -0.845) 2.355 1.570 ( -0.997 -4.197 -0.667) 4.365 1.607 ( -0.837 -2.886 -0.271) 3.017 1.635 ( 2.421 0.588 -0.795) 2.616 1.657 ( 1.477 -2.922 -1.237) 3.500 1.713 ( 1.127 0.103 -0.772) 1.370 1.743 ( 0.183 0.696 0.973) 1.210 1.765 ( 0.839 -1.370 1.296) 2.064 1.784 ( -1.732 -1.539 -0.708) 2.423 1.844 ( -0.308 -0.225 -0.743) 0.835 1.872 ( -0.034 -1.180 -1.906) 2.243 1.902 ( 0.197 -1.549 -0.798) 1.754 1.941 ( -0.110 1.550 -0.312) 1.585 1.962 ( -0.619 -1.775 -1.244) 2.254 2.055 ( 3.368 0.721 0.328) 3.460 2.100 ( 0.132 -1.405 -0.624) 1.543 2.113 ( -0.881 -0.378 -0.597) 1.129 2.150 ( 0.045 -0.731 -0.409) 0.838 2.169 ( -2.438 3.135 0.966) 4.088 2.173 ( -0.861 -1.208 1.105) 1.850 2.190 ( 0.559 -0.196 -0.537) 0.799 2.249 ( 0.341 -1.248 0.272) 1.321 2.278 ( -0.664 -0.941 -0.296) 1.189 2.334 ( 0.025 0.464 2.183) 2.232 2.376 ( -0.775 0.787 -0.359) 1.162 2.391 ( 0.156 -0.822 2.300) 2.447 2.418 ( 0.328 1.686 -1.109) 2.045 2.432 ( -0.014 2.828 0.118) 2.830 2.456 ( -0.594 3.471 -1.755) 3.934 2.528 ( 1.436 1.704 1.945) 2.958 2.544 ( 0.020 -1.231 1.361) 1.835 2.577 ( -0.100 0.112 0.422) 0.448 2.595 ( -0.497 -3.968 1.936) 4.443 2.613 ( -0.176 -1.477 -0.439) 1.551 2.636 ( -0.884 0.011 -1.019) 1.349 2.729 ( 0.690 0.258 0.209) 0.766 2.744 ( -0.340 0.944 -1.990) 2.229 2.756 ( 1.557 -2.759 -1.178) 3.379 2.802 ( -0.623 2.974 3.396) 4.557 2.848 ( -0.170 0.313 -4.271) 4.285 2.907 ( -0.080 -0.614 0.456) 0.769 2.920 ( -1.695 2.717 -0.746) 3.288 2.951 ( 0.528 2.488 0.238) 2.555 3.009 ( -0.033 0.843 1.296) 1.547 3.037 ( 0.860 2.958 -1.579) 3.461 3.078 ( 0.606 -1.436 2.876) 3.272 3.123 ( 0.475 -0.191 0.722) 0.885 3.145 ( -0.174 -0.797 1.259) 1.500 3.169 ( -0.366 -0.649 1.949) 2.087 3.185 ( -0.866 -0.016 -1.424) 1.667 3.229 ( -1.233 2.053 -0.917) 2.564 3.242 ( -0.037 1.420 0.339) 1.460 3.262 ( -0.045 0.128 2.297) 2.301 3.274 ( -0.778 1.802 0.004) 1.963 3.294 ( 1.805 2.365 -0.405) 3.003 3.359 ( -0.244 -1.788 -2.433) 3.029 3.369 ( -0.582 2.318 0.166) 2.396 3.408 ( -0.583 0.122 1.460) 1.576 3.445 ( 1.456 0.121 0.254) 1.483 3.483 ( 2.449 -1.070 -0.569) 2.733 3.495 ( -0.119 -1.467 -1.210) 1.905 3.535 ( -0.194 -0.505 0.940) 1.085 3.558 ( -1.749 -3.063 2.962) 4.606 3.578 ( -0.361 3.172 0.394) 3.217 3.646 ( 1.519 1.333 0.653) 2.124 3.660 ( -3.734 -1.054 1.402) 4.125 3.679 ( 3.288 -0.097 0.671) 3.357 3.771 ( 2.396 -1.042 -4.460) 5.169 3.797 ( -3.531 0.174 -0.254) 3.544 3.857 ( -3.169 0.500 -2.340) 3.971 3.945 ( 2.622 -1.579 -2.205) 3.772 4.144 ( 0.679 -1.249 7.071) 7.213 4.361 ( 0.503 0.091 -5.830) 5.852 ======================= Grid point 41 (19/44) ======================= q-point: ( 0.20 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 5.739 9.216 4.568) 11.778 0.464 ( 8.203 7.226 6.265) 12.599 0.667 ( -0.786 1.245 -5.426) 5.623 0.757 ( 7.282 9.256 2.838) 12.114 0.807 ( 1.082 1.941 -8.252) 8.546 0.899 ( 2.550 4.561 -3.273) 6.166 0.917 ( 1.796 0.055 -1.183) 2.151 0.958 ( -1.056 -0.639 -2.752) 3.016 1.001 ( 1.892 -1.304 -0.076) 2.299 1.050 ( 1.577 1.126 1.703) 2.580 1.107 ( 0.780 -1.515 2.914) 3.375 1.139 ( -0.810 -0.709 5.550) 5.653 1.165 ( -1.952 -0.138 0.891) 2.150 1.205 ( -1.781 0.922 -3.828) 4.322 1.278 ( 4.572 -1.852 4.555) 6.714 1.332 ( 0.458 -1.917 -0.036) 1.971 1.350 ( -0.860 -3.736 -0.978) 3.956 1.375 ( -0.933 -2.722 2.161) 3.599 1.426 ( 2.521 1.536 -0.248) 2.962 1.457 ( 0.139 -2.228 3.314) 3.996 1.488 ( 0.320 -2.754 2.171) 3.521 1.511 ( -0.152 0.083 0.428) 0.462 1.538 ( 0.687 -2.508 -1.388) 2.947 1.547 ( -1.004 -2.286 -2.706) 3.682 1.582 ( -0.460 -3.318 -0.915) 3.472 1.606 ( 1.608 -4.648 -1.298) 5.086 1.663 ( 0.520 -2.357 -1.072) 2.641 1.710 ( 1.212 -0.867 -2.275) 2.719 1.722 ( 0.501 0.670 -0.810) 1.164 1.756 ( 2.363 1.731 1.896) 3.489 1.764 ( 0.020 -3.253 -1.992) 3.815 1.797 ( 1.639 -1.579 -1.914) 2.974 1.840 ( -1.833 -3.115 -0.172) 3.618 1.861 ( 0.987 -0.569 -0.309) 1.181 1.911 ( -0.539 1.400 -2.849) 3.220 1.947 ( 1.079 -2.386 1.953) 3.266 1.988 ( 0.905 -2.385 0.157) 2.556 2.010 ( -5.037 1.855 0.500) 5.391 2.102 ( -0.180 0.454 -1.053) 1.161 2.108 ( -0.791 1.138 -1.301) 1.901 2.125 ( -0.833 0.463 1.597) 1.860 2.130 ( -1.399 0.576 -0.702) 1.668 2.185 ( -0.038 1.380 -1.083) 1.754 2.186 ( -0.488 -1.743 0.676) 1.933 2.248 ( -0.656 0.423 -0.737) 1.074 2.270 ( 0.077 -0.357 0.396) 0.539 2.311 ( -2.213 -0.570 2.642) 3.493 2.355 ( -0.654 -0.857 -1.814) 2.110 2.395 ( 0.057 0.540 1.367) 1.471 2.406 ( -0.723 1.716 -1.236) 2.235 2.442 ( -0.861 2.752 1.690) 3.342 2.443 ( 0.293 3.128 -0.708) 3.221 2.528 ( -0.837 -0.358 0.283) 0.953 2.554 ( 0.352 2.279 3.367) 4.081 2.575 ( 0.094 -1.003 0.273) 1.043 2.590 ( -0.755 -1.319 -1.327) 2.017 2.615 ( 0.809 -0.967 3.038) 3.289 2.656 ( 2.030 1.463 -1.373) 2.854 2.717 ( -1.975 1.125 0.490) 2.326 2.732 ( -0.717 -1.033 -0.470) 1.342 2.762 ( -0.754 1.858 0.741) 2.138 2.792 ( 0.803 -3.267 0.393) 3.387 2.857 ( 1.339 0.916 -5.210) 5.457 2.882 ( -1.621 0.424 0.942) 1.922 2.888 ( -1.237 1.039 -0.776) 1.792 2.963 ( 0.539 2.705 -0.269) 2.772 2.999 ( -0.654 2.014 0.315) 2.141 3.054 ( 0.159 2.250 -0.279) 2.273 3.068 ( -1.602 -1.769 4.293) 4.912 3.112 ( -1.769 -0.305 0.158) 1.802 3.126 ( -0.054 -1.718 -3.775) 4.148 3.143 ( -0.695 -0.832 3.663) 3.820 3.169 ( -0.607 0.085 -0.000) 0.613 3.223 ( 0.369 1.565 1.460) 2.172 3.240 ( -0.312 1.978 -0.094) 2.004 3.255 ( -1.641 -0.080 3.393) 3.770 3.278 ( 0.269 0.906 1.226) 1.548 3.311 ( -1.085 1.870 -0.654) 2.259 3.351 ( 1.034 0.483 0.689) 1.333 3.356 ( -1.089 0.745 -2.484) 2.813 3.385 ( -1.223 -0.253 1.872) 2.251 3.448 ( -0.691 1.047 1.125) 1.685 3.466 ( -1.454 -1.312 -0.553) 2.035 3.472 ( -2.226 -2.360 -0.096) 3.245 3.509 ( -1.450 0.600 -0.101) 1.572 3.527 ( -0.404 1.943 -0.919) 2.186 3.541 ( -2.246 -0.602 2.102) 3.134 3.582 ( -0.881 -0.636 -0.185) 1.102 3.660 ( 0.834 3.880 1.258) 4.163 3.736 ( 0.067 2.446 1.317) 2.778 3.771 ( -0.767 2.498 -2.986) 3.968 3.841 ( 1.985 -1.483 -5.928) 6.425 3.895 ( 6.543 -0.663 2.425) 7.010 4.069 ( 7.167 -2.897 -1.490) 7.873 4.129 ( -1.585 -1.737 6.110) 6.547 4.381 ( 0.012 -4.991 -7.139) 8.711 ======================= Grid point 42 (20/44) ======================= q-point: ( 0.40 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 10.806 2.272 -2.218) 11.263 0.616 ( 1.776 2.735 -0.712) 3.337 0.667 ( 3.799 1.866 -1.956) 4.662 0.747 ( -3.032 3.081 -3.019) 5.272 0.833 ( -4.118 -1.213 1.151) 4.444 0.890 ( 0.539 0.498 -3.502) 3.578 0.938 ( 0.157 3.279 -7.607) 8.285 0.948 ( -2.674 0.996 -4.239) 5.110 1.015 ( 1.563 2.470 -0.831) 3.039 1.067 ( -2.273 -1.407 4.155) 4.940 1.112 ( -2.229 -0.507 1.807) 2.914 1.165 ( 1.786 -1.279 2.988) 3.708 1.202 ( 2.617 -0.865 1.406) 3.094 1.210 ( 7.806 2.939 1.191) 8.426 1.285 ( -1.177 1.113 3.981) 4.298 1.340 ( -0.800 -0.987 4.256) 4.441 1.379 ( 2.393 -3.833 -0.580) 4.556 1.411 ( 1.579 -4.820 1.539) 5.300 1.453 ( -0.360 -4.118 2.772) 4.977 1.458 ( -3.633 -1.732 0.526) 4.059 1.490 ( 2.510 -0.344 2.592) 3.625 1.502 ( 1.120 -1.648 1.698) 2.618 1.547 ( -1.463 -2.059 1.003) 2.718 1.571 ( 3.611 0.845 -1.331) 3.940 1.594 ( 2.947 -1.348 -1.220) 3.463 1.659 ( -0.239 -1.129 -0.327) 1.200 1.672 ( -3.325 -0.109 -0.764) 3.414 1.701 ( 4.461 -4.441 -2.586) 6.805 1.741 ( -2.713 -2.248 -1.427) 3.801 1.758 ( 1.111 1.876 -4.058) 4.607 1.774 ( -1.325 -0.700 -1.670) 2.243 1.818 ( -0.361 -3.073 1.439) 3.412 1.831 ( 2.242 1.188 0.044) 2.537 1.878 ( 1.784 -2.699 -2.193) 3.908 1.891 ( -0.598 1.035 -3.987) 4.162 1.904 ( -0.996 -0.621 0.514) 1.281 1.983 ( 0.081 -3.942 2.956) 4.928 2.027 ( 0.772 0.392 1.423) 1.666 2.042 ( -3.436 0.093 -1.687) 3.829 2.064 ( -4.014 -0.639 -1.513) 4.337 2.100 ( -0.868 0.981 0.930) 1.607 2.131 ( -0.551 0.393 -0.385) 0.778 2.165 ( -0.559 1.376 -1.961) 2.460 2.182 ( 0.451 1.565 -0.968) 1.895 2.232 ( -0.404 0.781 0.352) 0.947 2.271 ( -0.824 0.720 -0.045) 1.095 2.280 ( 0.143 -0.003 1.307) 1.315 2.345 ( -0.162 -0.860 -1.545) 1.776 2.390 ( -0.328 -0.121 1.795) 1.829 2.403 ( -0.039 1.662 -0.762) 1.829 2.424 ( -0.542 3.714 0.931) 3.867 2.443 ( -0.298 2.865 -0.355) 2.902 2.515 ( -0.747 0.438 3.390) 3.498 2.544 ( -0.406 2.312 2.596) 3.500 2.573 ( 0.148 1.190 0.655) 1.367 2.586 ( 0.189 -2.022 -1.276) 2.398 2.616 ( -0.330 0.602 2.425) 2.520 2.671 ( -0.867 0.909 -1.152) 1.704 2.694 ( -0.925 0.308 -0.690) 1.195 2.736 ( 0.797 1.707 -2.361) 3.020 2.761 ( 2.354 -0.815 -0.609) 2.564 2.828 ( 1.118 -3.529 -0.250) 3.710 2.854 ( 0.085 -1.485 0.487) 1.565 2.876 ( 0.148 0.300 -0.523) 0.620 2.900 ( 1.977 2.514 -2.212) 3.889 2.952 ( -2.025 1.618 -1.507) 2.998 2.987 ( -1.005 0.912 0.773) 1.562 3.022 ( -0.869 1.834 0.893) 2.217 3.059 ( -0.455 -2.866 3.270) 4.371 3.080 ( -0.876 0.310 1.041) 1.395 3.127 ( -0.872 -0.627 2.997) 3.184 3.135 ( -0.070 -1.091 -3.244) 3.423 3.167 ( 0.420 -0.583 0.598) 0.935 3.218 ( -0.966 0.097 0.658) 1.173 3.228 ( 0.003 0.628 4.239) 4.285 3.247 ( 0.793 1.478 -1.065) 1.987 3.269 ( -0.106 2.526 1.300) 2.843 3.300 ( -0.665 0.948 -1.190) 1.661 3.325 ( -1.077 0.634 -1.389) 1.869 3.361 ( -0.171 -0.399 1.289) 1.360 3.376 ( -0.098 0.233 2.584) 2.596 3.416 ( -1.507 -1.289 -0.538) 2.054 3.435 ( -0.778 -2.278 -2.966) 3.820 3.457 ( -0.664 0.041 0.956) 1.165 3.498 ( 0.206 2.557 0.736) 2.669 3.516 ( 0.311 1.724 2.059) 2.703 3.547 ( 1.269 3.060 0.156) 3.316 3.594 ( 1.298 -2.960 -0.537) 3.276 3.678 ( 0.444 6.046 -1.317) 6.204 3.721 ( -1.936 2.549 -0.691) 3.274 3.743 ( -0.358 2.047 0.176) 2.086 3.841 ( -1.437 -0.412 -5.133) 5.346 4.003 ( 3.274 -2.038 4.274) 5.757 4.100 ( -0.073 -2.807 5.912) 6.545 4.212 ( 4.916 -2.408 -1.756) 5.748 4.345 ( -2.733 -6.520 -7.306) 10.166 ======================= Grid point 43 (21/44) ======================= q-point: (-0.40 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -8.014 2.642 -1.010) 8.499 0.637 ( -4.952 5.186 -4.058) 8.239 0.708 ( -3.426 2.748 0.977) 4.499 0.768 ( 1.975 -0.834 -0.517) 2.205 0.789 ( 3.651 1.087 -4.548) 5.932 0.880 ( 3.878 -2.265 -1.524) 4.743 0.924 ( -1.224 2.987 -6.930) 7.645 0.938 ( -2.663 2.419 -3.399) 4.950 1.031 ( 2.006 0.733 0.757) 2.266 1.073 ( 0.302 -1.723 1.625) 2.388 1.104 ( 1.392 1.557 2.075) 2.944 1.154 ( -4.210 0.207 2.599) 4.952 1.214 ( -2.414 -0.643 0.160) 2.503 1.262 ( -0.746 -1.348 3.804) 4.105 1.272 ( -0.213 0.256 3.974) 3.988 1.354 ( -1.624 -3.819 0.415) 4.170 1.368 ( 1.421 -0.778 0.416) 1.672 1.378 ( -1.374 0.560 2.860) 3.222 1.428 ( -2.130 3.237 1.681) 4.224 1.447 ( -2.773 -3.928 1.035) 4.918 1.456 ( 0.272 -2.530 2.287) 3.421 1.523 ( 0.703 -4.590 0.108) 4.645 1.541 ( -0.129 -1.291 1.038) 1.662 1.612 ( 0.434 -3.091 0.501) 3.162 1.636 ( -1.096 -1.959 -0.105) 2.247 1.654 ( -1.008 -2.787 -2.055) 3.607 1.682 ( 1.282 -0.189 0.502) 1.389 1.710 ( -1.092 1.824 -0.557) 2.198 1.726 ( -3.601 -3.831 0.329) 5.269 1.737 ( 1.010 -1.139 -2.635) 3.043 1.774 ( 0.887 -0.228 -4.662) 4.751 1.791 ( 1.289 -3.243 -1.468) 3.786 1.843 ( -0.589 0.003 -3.190) 3.244 1.888 ( -2.356 0.314 -0.806) 2.510 1.906 ( -1.688 -4.660 -0.031) 4.956 1.929 ( 2.020 3.056 0.374) 3.682 1.953 ( 1.428 1.102 0.091) 1.806 1.992 ( -1.436 -1.087 2.224) 2.862 2.018 ( 3.225 -0.119 -0.893) 3.348 2.066 ( -0.300 0.706 0.664) 1.014 2.106 ( 1.841 0.250 -1.402) 2.328 2.142 ( 0.907 0.634 -0.609) 1.263 2.159 ( 2.432 0.341 -1.893) 3.101 2.204 ( 0.021 -0.183 -0.245) 0.306 2.231 ( 0.331 -0.088 0.034) 0.344 2.264 ( 0.261 -0.473 -0.325) 0.631 2.299 ( 1.628 2.417 1.795) 3.423 2.348 ( 0.272 -0.853 -1.964) 2.159 2.384 ( -0.172 -0.950 1.542) 1.819 2.404 ( 0.188 5.420 0.140) 5.425 2.426 ( 0.685 0.188 -0.008) 0.711 2.442 ( 0.682 3.995 0.133) 4.055 2.506 ( -0.053 0.949 3.334) 3.467 2.546 ( -0.154 2.979 2.582) 3.945 2.583 ( 0.242 -0.877 -0.536) 1.056 2.594 ( 0.402 -1.220 -0.522) 1.387 2.614 ( 0.672 -0.395 3.573) 3.657 2.649 ( -0.259 0.999 -1.648) 1.945 2.695 ( 0.547 -1.522 -0.705) 1.765 2.736 ( -0.587 1.661 -2.957) 3.442 2.800 ( -1.625 -3.073 1.768) 3.899 2.829 ( 2.079 0.294 -3.798) 4.340 2.856 ( -2.450 1.038 0.586) 2.725 2.881 ( 0.039 -1.408 -0.403) 1.465 2.913 ( 0.406 0.767 -0.698) 1.113 2.938 ( 1.403 2.443 0.043) 2.817 2.971 ( 0.188 0.251 -0.032) 0.315 3.028 ( 0.491 2.279 -2.182) 3.193 3.049 ( -0.080 0.304 1.393) 1.428 3.074 ( 0.027 -0.783 3.739) 3.820 3.119 ( 0.325 -0.533 2.818) 2.887 3.135 ( 0.687 -1.730 -0.823) 2.035 3.172 ( -0.163 -1.317 0.478) 1.411 3.216 ( 0.466 1.123 0.092) 1.220 3.230 ( 0.292 0.971 3.323) 3.474 3.253 ( -0.168 0.565 -0.683) 0.902 3.273 ( 0.265 0.945 1.240) 1.582 3.302 ( 0.994 1.298 -1.450) 2.185 3.326 ( 0.859 1.550 0.071) 1.773 3.351 ( -0.016 1.047 3.578) 3.728 3.376 ( 0.127 -0.458 0.004) 0.475 3.412 ( 0.247 -1.896 -0.920) 2.122 3.434 ( 0.684 -1.691 -2.822) 3.360 3.450 ( 0.370 -0.814 1.182) 1.482 3.493 ( -0.371 1.340 -0.315) 1.426 3.542 ( 1.210 2.107 1.853) 3.055 3.567 ( 0.917 3.383 0.982) 3.640 3.595 ( -1.891 -1.280 0.051) 2.284 3.664 ( -1.874 0.419 -2.014) 2.783 3.695 ( 1.117 6.593 -0.770) 6.731 3.756 ( 1.304 3.418 0.597) 3.707 3.841 ( 1.081 -1.403 -5.490) 5.769 4.009 ( -2.612 -2.740 5.494) 6.672 4.106 ( 0.632 -2.232 5.405) 5.882 4.191 ( -6.118 -2.301 -2.896) 7.150 4.352 ( 2.473 -6.511 -6.767) 9.711 ======================= Grid point 44 (22/44) ======================= q-point: (-0.20 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -4.571 9.493 5.017) 11.669 0.474 ( -7.995 7.903 5.761) 12.632 0.706 ( -0.283 3.277 -6.855) 7.603 0.737 ( -1.010 0.327 -3.601) 3.754 0.814 ( -8.858 8.304 3.966) 12.773 0.864 ( -3.638 4.566 -1.651) 6.067 0.910 ( 1.220 0.864 -3.656) 3.950 0.921 ( -0.700 2.302 -4.910) 5.467 0.962 ( -0.653 -3.406 0.673) 3.533 1.065 ( -1.808 0.295 0.403) 1.876 1.125 ( 2.900 -1.331 1.462) 3.510 1.140 ( 0.982 -0.494 -1.402) 1.782 1.183 ( -1.240 -1.140 4.869) 5.152 1.244 ( -1.286 -4.292 1.871) 4.856 1.283 ( -1.314 -2.282 0.250) 2.645 1.322 ( -2.080 1.339 3.344) 4.160 1.346 ( -0.242 -1.695 1.921) 2.573 1.374 ( 0.441 -1.225 2.805) 3.092 1.413 ( 1.971 -2.469 -0.485) 3.196 1.463 ( 2.736 -3.209 -0.241) 4.224 1.493 ( 3.169 -0.280 -0.734) 3.264 1.526 ( -1.406 -0.855 0.637) 1.765 1.532 ( -0.097 1.386 -0.161) 1.398 1.557 ( -4.744 -2.426 -0.050) 5.328 1.600 ( -2.077 -4.474 -2.404) 5.487 1.617 ( -1.734 -1.137 -3.707) 4.248 1.649 ( -0.781 -1.608 3.443) 3.879 1.666 ( -0.096 -4.227 -3.015) 5.193 1.690 ( -1.979 -0.055 -3.917) 4.389 1.740 ( 0.044 -1.518 1.062) 1.853 1.790 ( -2.204 -0.712 -1.153) 2.587 1.824 ( -1.672 0.158 0.972) 1.940 1.839 ( 0.973 -1.289 -2.311) 2.820 1.863 ( 0.394 -4.980 -0.428) 5.014 1.903 ( 1.856 -0.275 -2.308) 2.975 1.947 ( 1.098 1.672 2.738) 3.391 1.955 ( -1.134 -0.463 0.331) 1.269 2.019 ( 0.434 2.091 0.228) 2.148 2.066 ( 2.063 -1.244 -0.102) 2.411 2.103 ( 3.999 0.830 0.497) 4.114 2.133 ( 0.363 -1.704 -0.894) 1.959 2.157 ( 1.393 2.472 -0.918) 2.982 2.178 ( -0.799 -1.587 -0.421) 1.826 2.222 ( -0.208 0.661 -1.001) 1.217 2.238 ( 0.673 -1.271 0.169) 1.448 2.280 ( 0.928 -0.933 1.100) 1.715 2.323 ( 0.728 1.511 -0.360) 1.715 2.365 ( 1.336 -0.274 -0.851) 1.607 2.387 ( 0.314 -1.541 2.769) 3.185 2.406 ( 0.321 5.731 -0.773) 5.792 2.440 ( 0.018 0.104 -0.360) 0.375 2.461 ( 0.562 3.910 -1.461) 4.212 2.508 ( 0.305 1.514 3.023) 3.395 2.542 ( 0.075 1.095 1.648) 1.980 2.575 ( -0.221 -0.766 0.582) 0.988 2.605 ( 0.522 -1.913 0.663) 2.091 2.619 ( -0.929 -2.655 1.620) 3.246 2.663 ( 0.202 0.705 -1.122) 1.340 2.714 ( 0.929 -2.242 0.522) 2.483 2.719 ( 0.163 0.145 -1.828) 1.841 2.759 ( -1.203 -1.417 -0.331) 1.888 2.807 ( -1.168 2.001 2.555) 3.449 2.854 ( -0.428 1.123 -4.151) 4.321 2.889 ( 1.591 -0.049 -1.628) 2.276 2.935 ( 0.602 0.970 -0.167) 1.154 2.950 ( -0.337 3.426 0.195) 3.448 2.994 ( 1.346 -0.629 2.763) 3.138 3.034 ( -0.201 3.581 -2.905) 4.616 3.056 ( 1.300 1.798 0.760) 2.345 3.087 ( 1.598 -1.056 2.505) 3.154 3.139 ( 0.871 -1.002 1.772) 2.214 3.157 ( 1.096 -1.632 -0.387) 2.004 3.174 ( 0.896 -0.853 0.262) 1.264 3.229 ( 0.735 3.262 -0.975) 3.483 3.244 ( 1.249 0.625 3.347) 3.627 3.251 ( -0.095 1.257 -0.051) 1.261 3.286 ( 0.322 0.173 1.113) 1.172 3.312 ( -1.295 0.540 -0.220) 1.420 3.344 ( 2.081 1.421 1.044) 2.728 3.367 ( 0.744 2.263 1.934) 3.068 3.383 ( 0.960 -2.036 -0.185) 2.258 3.410 ( -0.055 -0.216 0.990) 1.015 3.460 ( 1.387 -1.264 -2.294) 2.964 3.478 ( 0.638 2.294 -0.326) 2.404 3.497 ( 3.019 -3.661 0.121) 4.747 3.539 ( -0.725 -0.795 0.813) 1.348 3.580 ( 1.290 1.290 -0.163) 1.832 3.588 ( 1.072 2.116 2.119) 3.181 3.649 ( 0.356 0.866 -0.382) 1.011 3.711 ( -0.225 3.498 0.666) 3.568 3.787 ( -0.065 2.729 -1.529) 3.129 3.841 ( -0.471 -1.079 -5.931) 6.047 3.921 ( -5.088 -1.328 3.672) 6.413 4.040 ( -7.917 -2.406 -3.064) 8.824 4.128 ( 1.049 -2.325 6.482) 6.966 4.374 ( -0.508 -4.318 -7.078) 8.307 ======================= Grid point 45 (23/44) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.357 10.410 4.585) 11.380 0.623 ( -1.430 12.104 4.891) 13.133 0.720 ( -1.124 2.705 -2.050) 3.575 0.835 ( -1.151 -1.575 0.488) 2.011 0.848 ( 3.505 1.327 -2.094) 4.293 0.890 ( 0.038 0.488 -4.341) 4.369 0.929 ( -0.082 7.768 0.478) 7.783 0.959 ( 1.038 2.614 1.299) 3.098 1.005 ( 1.142 4.007 -5.737) 7.091 1.034 ( 0.251 -3.730 0.066) 3.739 1.059 ( -1.559 -4.476 0.000) 4.739 1.111 ( -0.710 2.629 -0.064) 2.724 1.160 ( -0.965 1.625 3.815) 4.257 1.193 ( 1.887 -0.241 -0.214) 1.914 1.242 ( -0.299 -2.402 -1.457) 2.825 1.263 ( -0.345 -4.438 -0.033) 4.451 1.319 ( 2.727 -0.295 1.828) 3.296 1.360 ( -2.499 -2.883 -0.573) 3.858 1.388 ( 0.190 0.351 1.702) 1.748 1.425 ( 1.049 -5.882 -1.463) 6.151 1.435 ( -0.511 -4.402 0.096) 4.433 1.459 ( 0.441 -2.354 2.242) 3.280 1.481 ( -1.301 -2.455 0.465) 2.817 1.507 ( -1.325 0.868 2.214) 2.723 1.546 ( -0.961 -0.143 2.243) 2.444 1.578 ( -1.770 -0.008 -2.268) 2.877 1.613 ( -1.003 -2.155 -1.758) 2.956 1.668 ( 3.858 1.255 -2.264) 4.646 1.691 ( 0.909 -3.059 -0.288) 3.204 1.713 ( -0.034 -1.539 0.940) 1.804 1.746 ( -0.422 1.328 -1.719) 2.213 1.767 ( 1.118 -0.952 -2.130) 2.587 1.835 ( -0.267 -0.840 1.040) 1.363 1.851 ( -0.191 0.705 1.289) 1.482 1.883 ( -0.520 -0.338 -1.493) 1.616 1.937 ( 0.898 -0.329 -2.248) 2.443 1.987 ( -1.620 -3.703 0.719) 4.105 2.038 ( 2.460 -0.946 0.122) 2.638 2.055 ( 0.041 -1.445 -1.669) 2.208 2.089 ( 0.433 -1.406 0.272) 1.496 2.148 ( 0.089 -0.269 0.531) 0.602 2.154 ( 0.813 -0.173 -0.258) 0.871 2.158 ( -2.289 -1.563 -0.587) 2.833 2.212 ( -0.045 -1.328 -0.337) 1.371 2.241 ( 0.258 1.894 -1.011) 2.162 2.278 ( -0.999 0.822 -1.242) 1.793 2.305 ( -0.918 -1.316 -0.560) 1.699 2.353 ( -0.050 -2.102 1.123) 2.384 2.405 ( 0.204 1.464 1.483) 2.094 2.452 ( 0.430 1.321 -0.953) 1.684 2.486 ( 0.054 -0.034 -0.499) 0.503 2.507 ( -1.129 -0.675 1.088) 1.707 2.526 ( 0.191 1.271 1.143) 1.720 2.553 ( 0.403 3.779 -0.390) 3.820 2.558 ( -0.356 -1.095 -1.005) 1.529 2.595 ( 1.424 0.564 -0.397) 1.582 2.604 ( -0.553 1.629 3.204) 3.636 2.632 ( 0.533 -0.211 1.063) 1.208 2.698 ( 0.211 -1.327 -0.606) 1.474 2.730 ( 0.753 -0.279 -2.164) 2.309 2.798 ( -0.612 2.352 -2.345) 3.377 2.833 ( 0.051 0.817 -0.862) 1.189 2.877 ( -0.959 1.650 0.379) 1.946 2.898 ( 0.681 -0.083 1.171) 1.357 2.915 ( -0.637 -1.318 3.371) 3.675 3.007 ( 0.099 2.320 2.868) 3.690 3.026 ( 0.507 1.827 3.904) 4.340 3.060 ( -0.057 -1.507 -0.700) 1.663 3.073 ( -0.367 -1.100 2.084) 2.385 3.114 ( -0.294 1.991 0.294) 2.034 3.144 ( -0.343 -0.294 1.281) 1.358 3.170 ( -1.272 -0.748 -0.285) 1.503 3.175 ( 1.161 0.255 1.195) 1.686 3.224 ( 0.002 -2.109 3.572) 4.148 3.263 ( -0.137 0.338 2.245) 2.275 3.270 ( -1.151 1.385 -0.741) 1.947 3.329 ( 0.473 0.944 -2.276) 2.509 3.344 ( 0.738 3.010 -0.911) 3.230 3.376 ( 0.716 3.285 -1.906) 3.865 3.383 ( -0.977 -1.073 -1.056) 1.794 3.409 ( -0.047 0.353 0.236) 0.427 3.448 ( 1.118 -1.007 -1.022) 1.818 3.458 ( 1.566 0.554 -0.186) 1.671 3.475 ( -1.224 0.141 -0.024) 1.232 3.499 ( -0.569 -1.188 0.284) 1.348 3.539 ( -2.269 -0.761 0.226) 2.403 3.615 ( 2.730 0.702 -2.900) 4.044 3.637 ( 0.367 -0.850 -0.475) 1.041 3.651 ( -1.236 -0.983 -0.453) 1.643 3.702 ( 1.969 -1.015 -5.644) 6.064 3.778 ( 0.006 3.202 2.096) 3.827 3.835 ( -1.154 1.849 1.742) 2.790 3.861 ( -1.805 0.622 -0.747) 2.051 3.922 ( 1.060 -0.023 -2.907) 3.094 4.123 ( 0.411 -0.299 6.112) 6.133 4.298 ( 0.078 -5.563 -3.041) 6.340 ======================= Grid point 46 (24/44) ======================= q-point: ( 0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.693 11.047 2.837) 11.426 0.622 ( 3.588 7.761 3.042) 9.076 0.704 ( -0.526 3.040 -2.628) 4.052 0.819 ( 0.014 0.701 -0.603) 0.925 0.885 ( -0.729 0.755 -1.354) 1.713 0.918 ( 1.048 2.404 -2.201) 3.424 0.953 ( 1.862 0.507 -3.428) 3.933 0.985 ( 0.715 -0.183 -1.083) 1.311 1.028 ( 1.478 3.323 -2.642) 4.495 1.068 ( 0.211 -3.674 0.541) 3.720 1.087 ( 4.017 1.938 -1.180) 4.613 1.118 ( 2.164 -3.191 1.136) 4.019 1.177 ( 2.655 5.283 2.272) 6.334 1.198 ( -3.904 -1.378 0.806) 4.218 1.232 ( 1.833 -1.003 1.807) 2.762 1.276 ( 1.774 -2.806 -0.941) 3.450 1.298 ( -1.197 -0.402 -0.744) 1.465 1.351 ( -1.496 -1.123 3.400) 3.881 1.382 ( 1.466 -6.032 -0.878) 6.269 1.411 ( -2.368 -3.448 0.400) 4.203 1.461 ( -1.003 -4.737 -0.186) 4.846 1.466 ( 2.150 -1.792 0.870) 2.931 1.479 ( 1.201 -0.363 0.604) 1.392 1.513 ( 1.914 -1.087 1.119) 2.468 1.532 ( 0.702 2.427 4.077) 4.796 1.565 ( 0.593 -1.303 -4.001) 4.249 1.607 ( 0.152 -2.666 -0.525) 2.722 1.694 ( 0.279 -1.713 0.411) 1.783 1.703 ( 0.238 -1.726 0.944) 1.982 1.722 ( 1.733 -0.634 -1.890) 2.642 1.766 ( 0.437 -2.160 -1.884) 2.899 1.785 ( 1.058 0.100 -2.481) 2.699 1.809 ( -1.382 0.132 1.344) 1.932 1.853 ( 1.044 0.954 2.263) 2.669 1.925 ( 1.545 0.337 -1.527) 2.198 1.939 ( -0.211 0.772 0.988) 1.271 1.971 ( 1.197 0.390 -1.782) 2.181 2.018 ( -4.121 -1.174 -0.754) 4.351 2.071 ( 1.038 -3.361 1.709) 3.911 2.093 ( -0.562 -2.567 -2.789) 3.832 2.123 ( -0.844 0.674 0.295) 1.119 2.139 ( -1.723 -0.656 0.663) 1.959 2.179 ( 1.444 -0.242 -1.052) 1.802 2.206 ( -0.708 -0.431 0.376) 0.910 2.256 ( 0.244 0.596 -2.142) 2.237 2.260 ( 0.585 0.990 -0.195) 1.166 2.278 ( -1.529 -0.802 -0.180) 1.736 2.343 ( -0.740 -1.291 -0.528) 1.579 2.401 ( -0.559 1.437 1.216) 1.964 2.455 ( -0.265 1.389 -1.102) 1.793 2.491 ( -0.412 0.499 0.773) 1.008 2.503 ( 1.153 0.837 -1.012) 1.748 2.519 ( -1.151 0.831 -1.432) 2.016 2.553 ( 0.351 2.078 1.930) 2.858 2.571 ( 0.713 0.126 1.052) 1.277 2.606 ( 0.314 1.205 -0.886) 1.528 2.616 ( 1.869 1.537 3.718) 4.436 2.675 ( 1.829 -0.246 2.403) 3.030 2.699 ( 0.762 -1.382 -2.770) 3.188 2.726 ( -0.646 -2.028 -0.778) 2.266 2.781 ( -1.856 3.214 1.285) 3.927 2.808 ( -1.990 3.049 -2.265) 4.288 2.861 ( -0.494 -0.602 -1.413) 1.613 2.894 ( -0.608 0.517 0.271) 0.842 2.901 ( -0.284 -0.142 3.765) 3.778 2.996 ( -1.653 -0.833 1.887) 2.644 3.025 ( -0.371 1.325 3.467) 3.731 3.046 ( -1.361 0.089 3.024) 3.317 3.055 ( -0.833 -1.526 -1.977) 2.633 3.094 ( -1.469 -0.958 -0.826) 1.939 3.121 ( -0.402 0.058 0.771) 0.871 3.142 ( -1.174 0.663 -0.474) 1.429 3.177 ( -1.167 0.886 0.087) 1.467 3.216 ( -0.921 -2.270 3.752) 4.481 3.253 ( -0.021 1.697 1.009) 1.974 3.288 ( 0.755 0.931 0.133) 1.206 3.326 ( -0.983 3.059 -2.496) 4.069 3.338 ( -1.808 -1.021 -1.217) 2.407 3.355 ( 0.139 -0.667 0.600) 0.908 3.374 ( -1.236 2.934 -0.617) 3.243 3.388 ( -1.702 1.789 0.233) 2.481 3.420 ( -2.083 -1.498 -1.841) 3.158 3.451 ( 0.123 -0.484 0.713) 0.870 3.466 ( -1.075 0.107 0.513) 1.196 3.501 ( -0.374 -1.251 -0.478) 1.390 3.513 ( 0.626 -1.373 -0.192) 1.522 3.582 ( -1.680 2.292 -0.230) 2.851 3.600 ( -0.430 1.882 -1.261) 2.306 3.706 ( 1.814 0.977 1.287) 2.429 3.768 ( 1.592 -1.976 -6.024) 6.536 3.820 ( 0.713 4.013 1.836) 4.471 3.851 ( 3.743 2.166 -0.348) 4.338 3.907 ( 4.907 2.173 0.403) 5.381 3.997 ( 5.835 -3.490 -2.188) 7.143 4.084 ( -3.709 -1.994 5.599) 7.006 4.268 ( -2.534 -6.544 -3.333) 7.768 ======================= Grid point 47 (25/44) ======================= q-point: ( 0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 1.358 3.928 -2.119) 4.665 0.706 ( 1.384 4.402 -3.675) 5.899 0.720 ( 4.950 3.615 0.591) 6.158 0.823 ( -2.791 0.561 -0.352) 2.868 0.835 ( 0.311 5.075 0.074) 5.086 0.916 ( -3.381 2.418 -0.659) 4.209 0.986 ( 0.276 1.623 -2.165) 2.720 0.993 ( 1.044 -0.067 -3.581) 3.730 1.027 ( 0.622 0.223 -0.728) 0.984 1.070 ( -0.271 0.948 -1.367) 1.685 1.101 ( -1.931 1.449 3.607) 4.340 1.140 ( -0.072 -0.811 1.397) 1.617 1.169 ( 0.386 -1.524 -1.569) 2.221 1.226 ( 1.822 -1.877 -1.826) 3.190 1.268 ( 1.683 -6.517 0.725) 6.770 1.277 ( -0.723 -2.738 1.854) 3.385 1.327 ( 2.790 -1.750 1.034) 3.451 1.345 ( -2.733 -2.591 -0.147) 3.769 1.362 ( -2.683 -5.186 -1.013) 5.926 1.394 ( 1.580 -1.179 0.082) 1.973 1.441 ( 1.210 -2.392 -1.371) 3.011 1.502 ( 0.895 -3.102 0.639) 3.291 1.511 ( 1.948 -2.509 1.289) 3.428 1.555 ( 0.543 1.442 4.067) 4.349 1.591 ( 2.553 -3.639 -1.830) 4.807 1.611 ( 3.874 2.071 0.542) 4.426 1.622 ( 2.556 -1.776 1.396) 3.411 1.681 ( -2.048 0.368 0.513) 2.143 1.723 ( 1.218 -0.454 0.388) 1.356 1.753 ( 0.823 -1.657 -0.954) 2.082 1.759 ( -1.345 0.002 2.157) 2.542 1.798 ( 0.709 -1.723 0.519) 1.934 1.835 ( 0.061 2.026 -0.881) 2.210 1.860 ( 0.964 0.105 3.226) 3.369 1.894 ( -0.783 0.335 -1.096) 1.388 1.938 ( -0.767 -2.110 1.090) 2.496 1.967 ( 1.050 4.695 -4.096) 6.318 2.014 ( -1.886 1.331 0.984) 2.509 2.042 ( -0.570 -0.514 -2.308) 2.432 2.070 ( -1.701 -0.253 -1.006) 1.992 2.099 ( -1.121 -0.776 1.318) 1.896 2.121 ( 0.342 -0.112 1.637) 1.677 2.184 ( -1.589 -1.130 -1.686) 2.578 2.205 ( 1.535 -1.827 -0.848) 2.532 2.234 ( -2.203 1.258 -0.332) 2.558 2.259 ( -0.017 0.380 -3.315) 3.337 2.294 ( 1.701 0.623 0.877) 2.013 2.331 ( -0.119 -0.516 -1.831) 1.906 2.389 ( -0.435 0.628 0.487) 0.906 2.432 ( -1.667 0.396 -0.997) 1.982 2.482 ( -0.422 1.458 -0.162) 1.526 2.506 ( 0.146 0.915 -1.523) 1.783 2.527 ( 0.885 2.500 2.761) 3.829 2.562 ( 0.480 0.472 0.297) 0.736 2.574 ( -0.184 0.936 1.346) 1.650 2.611 ( 0.126 1.711 -0.179) 1.725 2.636 ( -0.536 0.536 2.908) 3.006 2.675 ( -1.392 -0.605 -2.637) 3.043 2.721 ( 1.733 -2.296 0.364) 2.900 2.733 ( -1.245 4.451 1.779) 4.952 2.762 ( 1.525 -1.140 2.672) 3.281 2.790 ( 0.668 2.362 -2.953) 3.840 2.840 ( -0.520 -0.087 -0.033) 0.529 2.883 ( -0.129 -0.414 4.619) 4.639 2.924 ( 1.688 -1.443 -1.492) 2.676 2.954 ( -2.379 -1.801 1.298) 3.255 3.007 ( -1.229 1.581 -0.183) 2.011 3.027 ( -0.230 0.108 1.673) 1.692 3.038 ( -0.074 -0.725 -2.383) 2.492 3.084 ( -0.125 -1.125 -1.373) 1.779 3.120 ( -0.111 0.980 -0.123) 0.994 3.122 ( -0.897 0.212 1.146) 1.471 3.152 ( -0.643 -0.528 0.250) 0.869 3.192 ( -0.757 -1.496 1.779) 2.445 3.257 ( 0.528 1.650 1.633) 2.381 3.291 ( -1.025 -0.341 -2.424) 2.654 3.298 ( -0.386 2.402 -2.438) 3.444 3.325 ( 0.571 0.614 1.258) 1.512 3.334 ( -2.162 1.633 0.467) 2.749 3.363 ( 0.221 -0.419 1.203) 1.293 3.369 ( -0.587 0.535 -0.073) 0.798 3.386 ( -1.031 -0.525 -2.347) 2.617 3.438 ( -1.582 1.035 1.587) 2.469 3.456 ( 0.387 -0.049 -0.595) 0.711 3.497 ( 0.652 -3.447 0.924) 3.627 3.513 ( -0.588 -1.250 -0.169) 1.391 3.584 ( 0.264 2.802 -0.572) 2.872 3.637 ( 3.158 4.090 0.468) 5.188 3.743 ( -2.263 -0.096 -3.427) 4.108 3.755 ( 3.621 1.626 2.336) 4.605 3.818 ( -0.631 4.748 1.261) 4.953 3.885 ( -2.453 4.967 -1.785) 5.820 3.974 ( 0.313 0.220 1.876) 1.915 4.029 ( 1.501 -3.996 4.435) 6.155 4.126 ( 5.129 -6.596 -3.335) 8.996 4.208 ( -3.468 -6.701 -3.520) 8.326 ======================= Grid point 48 (26/44) ======================= q-point: (-0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -1.301 5.781 -1.057) 6.019 0.738 ( -0.032 3.613 -6.497) 7.434 0.770 ( -2.279 2.737 0.186) 3.566 0.785 ( -3.496 3.247 2.183) 5.247 0.826 ( 3.913 1.406 -2.373) 4.788 0.872 ( 1.096 3.086 1.355) 3.544 0.974 ( -1.705 1.983 -4.771) 5.441 1.009 ( 0.597 -1.326 1.691) 2.230 1.030 ( -3.539 3.226 0.153) 4.791 1.061 ( 3.358 1.880 -4.878) 6.213 1.099 ( -1.298 -1.360 4.077) 4.490 1.153 ( -2.071 -2.651 -2.697) 4.312 1.158 ( 3.925 -0.234 0.426) 3.954 1.217 ( -1.848 -6.152 1.731) 6.653 1.253 ( -3.109 -0.313 0.630) 3.188 1.289 ( 0.528 -6.313 -0.984) 6.411 1.308 ( -0.037 -2.338 0.844) 2.486 1.355 ( 2.332 -0.038 0.801) 2.466 1.382 ( 0.274 -4.503 -0.162) 4.514 1.429 ( 3.186 -3.808 -1.544) 5.200 1.448 ( -1.123 -0.220 0.432) 1.223 1.503 ( -2.787 1.804 1.499) 3.642 1.515 ( -1.873 -1.684 2.296) 3.408 1.531 ( 0.541 -4.412 -1.103) 4.580 1.593 ( -3.098 -2.085 1.583) 4.056 1.612 ( -2.404 0.324 -0.104) 2.428 1.644 ( -3.108 0.204 1.782) 3.589 1.689 ( -0.002 0.616 0.598) 0.859 1.719 ( 1.560 -0.470 -0.679) 1.765 1.731 ( 0.692 -2.449 0.484) 2.590 1.744 ( -2.616 -1.425 1.160) 3.196 1.776 ( 0.841 0.617 0.013) 1.043 1.819 ( -3.689 -0.444 -0.821) 3.805 1.873 ( 0.808 -0.993 1.206) 1.759 1.925 ( -0.853 1.357 3.075) 3.467 1.941 ( -0.376 0.566 -1.934) 2.050 1.956 ( 1.596 -0.772 0.228) 1.787 2.008 ( -2.253 1.939 -1.329) 3.256 2.015 ( 3.747 1.921 -1.226) 4.385 2.092 ( 0.532 -1.066 -0.661) 1.363 2.113 ( -0.131 0.039 -1.321) 1.328 2.132 ( 2.397 -0.864 0.607) 2.619 2.177 ( 3.043 0.154 0.006) 3.046 2.192 ( -1.359 0.579 -0.609) 1.598 2.232 ( 0.461 0.045 -1.399) 1.474 2.251 ( -0.194 0.132 -2.165) 2.178 2.330 ( 0.303 -0.428 -0.900) 1.042 2.334 ( 0.666 -0.092 -0.288) 0.731 2.386 ( 0.536 1.068 0.301) 1.232 2.416 ( 0.185 -0.499 -1.043) 1.172 2.488 ( 1.088 1.951 -0.473) 2.283 2.518 ( 0.823 2.053 -1.748) 2.819 2.529 ( -0.574 2.621 3.228) 4.197 2.558 ( -0.406 1.028 0.354) 1.160 2.570 ( -0.724 -0.669 0.214) 1.009 2.607 ( -0.812 -0.092 1.788) 1.965 2.629 ( 0.133 0.530 2.659) 2.715 2.662 ( 0.190 0.217 -2.445) 2.462 2.708 ( -2.118 0.133 2.095) 2.982 2.732 ( 0.445 1.111 -0.187) 1.211 2.746 ( -0.945 -0.377 -1.223) 1.591 2.841 ( 1.399 -0.445 3.158) 3.483 2.848 ( 1.353 0.322 -0.932) 1.674 2.883 ( -1.571 0.163 1.785) 2.384 2.916 ( 1.251 -0.039 -1.756) 2.157 2.968 ( 1.063 -0.311 2.742) 2.957 2.988 ( 0.544 1.887 -0.836) 2.135 3.037 ( 0.827 0.637 2.098) 2.344 3.046 ( 0.786 -2.585 -2.730) 3.840 3.092 ( 1.097 0.308 -0.773) 1.377 3.108 ( 0.097 0.396 2.437) 2.471 3.125 ( 0.664 1.140 -0.473) 1.401 3.152 ( 0.118 -0.650 0.190) 0.687 3.191 ( 0.274 -2.064 0.767) 2.219 3.267 ( 0.251 1.012 -0.708) 1.260 3.280 ( 1.215 2.578 1.020) 3.027 3.302 ( -0.886 1.096 -0.503) 1.497 3.314 ( 1.611 -0.188 -2.462) 2.949 3.334 ( -1.276 -0.578 -0.739) 1.584 3.354 ( 1.129 1.244 1.232) 2.083 3.379 ( 1.278 -0.334 0.173) 1.332 3.385 ( 0.351 -0.042 -0.615) 0.709 3.419 ( -0.266 0.383 1.227) 1.312 3.464 ( 0.362 1.228 0.101) 1.284 3.500 ( -0.382 -1.841 0.174) 1.888 3.514 ( 0.492 -2.458 -0.069) 2.507 3.582 ( -0.504 1.587 0.355) 1.703 3.644 ( -2.140 -0.137 -2.908) 3.613 3.718 ( -1.089 6.088 2.931) 6.844 3.795 ( 0.352 2.949 0.737) 3.060 3.815 ( -1.452 0.359 -1.802) 2.342 3.876 ( 4.693 6.856 -0.581) 8.328 3.957 ( -2.335 -1.568 1.912) 3.401 4.047 ( -0.168 -3.303 4.198) 5.344 4.118 ( -5.568 -5.206 -3.228) 8.278 4.208 ( 3.132 -7.558 -3.789) 9.016 ======================= Grid point 49 (27/44) ======================= q-point: (-0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -1.658 10.137 2.752) 10.634 0.657 ( -3.253 10.245 4.227) 11.550 0.749 ( -1.483 1.920 -1.451) 2.827 0.785 ( 2.199 2.513 -4.281) 5.429 0.870 ( -1.192 -0.869 0.422) 1.535 0.889 ( 0.746 -0.616 -2.081) 2.295 0.950 ( 0.034 0.608 -3.425) 3.479 0.960 ( -2.167 4.104 -2.769) 5.404 1.032 ( -2.496 4.906 -0.678) 5.546 1.049 ( -1.647 -3.478 0.988) 3.972 1.111 ( -0.315 -2.949 -1.551) 3.347 1.131 ( 2.317 -3.275 -0.223) 4.018 1.153 ( -3.978 4.519 -0.164) 6.022 1.188 ( -1.444 -4.002 -0.281) 4.263 1.224 ( 0.131 2.230 4.852) 5.341 1.291 ( 0.153 -1.726 1.013) 2.008 1.312 ( -1.510 -3.206 1.389) 3.806 1.353 ( 0.502 -1.632 1.808) 2.487 1.382 ( -0.318 0.545 0.899) 1.099 1.405 ( -0.291 -3.567 -1.077) 3.737 1.449 ( -0.163 -4.582 -1.397) 4.793 1.479 ( -1.430 -2.124 1.370) 2.904 1.508 ( -1.594 -4.140 -0.371) 4.451 1.528 ( 0.600 1.260 2.462) 2.830 1.571 ( 0.032 -2.432 -4.123) 4.787 1.593 ( 1.244 0.811 -0.405) 1.540 1.598 ( 0.215 -1.001 3.171) 3.332 1.649 ( -2.688 1.422 0.011) 3.041 1.684 ( -2.130 -1.423 -0.824) 2.691 1.717 ( -0.330 0.547 -1.716) 1.831 1.726 ( -0.411 -4.190 0.234) 4.216 1.790 ( 0.193 -2.330 -0.757) 2.458 1.833 ( 1.906 0.999 0.057) 2.153 1.856 ( -2.086 2.126 -0.374) 3.002 1.915 ( -2.394 -0.150 -0.461) 2.442 1.923 ( 1.016 -1.364 0.925) 1.936 1.979 ( 2.160 0.479 0.225) 2.224 1.999 ( 0.567 -4.994 -0.249) 5.033 2.056 ( -0.320 -2.026 -2.544) 3.268 2.100 ( -0.692 1.415 0.493) 1.651 2.119 ( 2.256 0.521 0.329) 2.338 2.157 ( -0.873 0.326 -1.014) 1.377 2.179 ( 1.009 -0.817 -0.109) 1.303 2.215 ( -0.258 -0.867 0.328) 0.962 2.241 ( 0.035 0.472 -2.653) 2.695 2.288 ( 1.379 1.766 0.837) 2.391 2.309 ( -0.074 -2.338 -2.598) 3.496 2.342 ( 0.163 -0.654 0.895) 1.120 2.403 ( 0.057 0.736 1.829) 1.972 2.431 ( 1.533 1.321 -1.461) 2.495 2.498 ( -0.765 -0.278 -0.660) 1.048 2.525 ( 0.700 3.600 2.485) 4.429 2.533 ( 0.224 2.080 -0.874) 2.267 2.541 ( -1.358 -0.458 -0.189) 1.445 2.567 ( 0.463 0.169 -0.084) 0.500 2.578 ( -1.157 -0.042 0.727) 1.367 2.629 ( -0.426 1.323 3.590) 3.850 2.646 ( -2.552 -1.591 0.923) 3.146 2.682 ( 1.016 -1.131 -0.953) 1.795 2.715 ( 0.044 1.131 -2.294) 2.558 2.790 ( 2.651 2.843 -0.909) 3.992 2.831 ( -1.241 0.216 -0.190) 1.274 2.874 ( 1.117 -1.174 1.226) 2.033 2.883 ( 0.794 -1.170 1.991) 2.442 2.918 ( -0.368 1.831 -1.922) 2.680 2.995 ( 1.610 1.241 3.881) 4.381 3.017 ( 0.536 2.082 2.209) 3.083 3.057 ( 1.059 -2.891 -0.358) 3.100 3.058 ( 0.454 0.500 0.866) 1.098 3.112 ( 0.479 2.153 0.609) 2.288 3.131 ( 1.406 0.152 2.317) 2.715 3.146 ( 1.276 0.412 1.153) 1.769 3.161 ( 1.332 -0.603 -0.836) 1.685 3.206 ( 1.405 -2.386 1.806) 3.306 3.285 ( -1.290 -0.601 -0.158) 1.432 3.289 ( 0.494 -0.338 1.901) 1.993 3.314 ( 1.365 2.514 -3.409) 4.450 3.322 ( 1.817 4.207 -1.536) 4.833 3.354 ( 0.401 -0.071 -1.121) 1.193 3.369 ( 1.658 0.723 1.899) 2.623 3.394 ( 0.773 -0.395 -1.998) 2.178 3.410 ( 1.021 -0.170 0.543) 1.169 3.433 ( 1.640 0.718 0.709) 1.926 3.478 ( 0.672 -0.134 0.134) 0.698 3.505 ( 1.868 0.482 -0.456) 1.983 3.509 ( -0.669 -0.977 0.118) 1.190 3.576 ( 1.024 -1.207 -0.278) 1.607 3.618 ( -0.262 -0.872 -1.620) 1.858 3.681 ( -2.070 2.903 -1.122) 3.738 3.773 ( -4.285 -2.090 -3.227) 5.757 3.799 ( -0.354 4.756 1.634) 5.041 3.885 ( -3.586 1.221 1.428) 4.049 3.923 ( -0.911 4.225 -2.155) 4.830 3.978 ( -6.973 -3.535 -2.103) 8.096 4.078 ( 2.926 -2.218 6.059) 7.085 4.265 ( 2.656 -6.666 -3.363) 7.924 ======================= Grid point 50 (28/44) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -1.135 -3.228 0.244) 3.431 0.718 ( -1.135 3.228 0.244) 3.431 0.808 ( 1.573 -1.721 2.589) 3.484 0.808 ( 1.573 1.721 2.589) 3.484 0.881 ( -1.519 -7.552 3.228) 8.352 0.881 ( -1.519 7.552 3.228) 8.352 0.926 ( 0.881 -3.402 -2.049) 4.068 0.926 ( 0.881 3.402 -2.049) 4.068 1.004 ( 0.584 -2.651 -2.116) 3.442 1.004 ( 0.584 2.651 -2.116) 3.442 1.125 ( -0.266 -4.290 -3.051) 5.271 1.125 ( -0.266 4.290 -3.051) 5.271 1.167 ( 0.567 -4.507 -0.302) 4.553 1.167 ( 0.567 4.507 -0.302) 4.553 1.241 ( 0.702 -3.277 -3.049) 4.531 1.241 ( 0.702 3.277 -3.049) 4.531 1.315 ( -1.146 -3.089 -1.730) 3.721 1.315 ( -1.146 3.089 -1.730) 3.721 1.380 ( -0.046 -0.312 2.305) 2.327 1.380 ( -0.046 0.312 2.305) 2.327 1.433 ( 0.104 -2.489 1.465) 2.890 1.433 ( 0.104 2.489 1.465) 2.890 1.494 ( 0.565 -5.850 2.521) 6.395 1.494 ( 0.565 5.850 2.521) 6.395 1.542 ( -2.206 -3.241 2.568) 4.687 1.542 ( -2.206 3.241 2.568) 4.687 1.619 ( -0.525 -3.880 1.915) 4.359 1.619 ( -0.525 3.880 1.915) 4.359 1.694 ( 2.081 -2.257 -1.342) 3.350 1.694 ( 2.081 2.257 -1.342) 3.350 1.745 ( 0.118 -1.120 -2.252) 2.518 1.745 ( 0.118 1.120 -2.252) 2.518 1.852 ( -1.458 -1.370 1.686) 2.616 1.852 ( -1.458 1.370 1.686) 2.616 1.900 ( 0.487 -1.813 -0.591) 1.968 1.900 ( 0.487 1.813 -0.591) 1.968 1.968 ( 2.729 -3.577 -3.893) 5.950 1.968 ( 2.729 3.577 -3.893) 5.950 2.078 ( -1.318 -1.119 -0.725) 1.874 2.078 ( -1.318 1.119 -0.725) 1.874 2.125 ( -0.703 -0.973 0.821) 1.455 2.125 ( -0.703 0.973 0.821) 1.455 2.187 ( -0.123 -1.485 -1.180) 1.900 2.187 ( -0.123 1.485 -1.180) 1.900 2.279 ( -0.129 -1.722 -1.140) 2.069 2.279 ( -0.129 1.722 -1.140) 2.069 2.306 ( -0.432 -2.105 -0.375) 2.181 2.306 ( -0.432 2.105 -0.375) 2.181 2.446 ( 0.605 -1.743 0.925) 2.064 2.446 ( 0.605 1.743 0.925) 2.064 2.485 ( -0.132 -0.387 -0.055) 0.413 2.485 ( -0.132 0.387 -0.055) 0.413 2.538 ( 0.027 -0.205 -1.227) 1.244 2.538 ( 0.027 0.205 -1.227) 1.244 2.613 ( 0.194 -1.022 -0.631) 1.216 2.613 ( 0.194 1.022 -0.631) 1.216 2.626 ( 0.222 -0.372 2.978) 3.009 2.626 ( 0.222 0.372 2.978) 3.009 2.705 ( -0.026 -2.040 -0.367) 2.073 2.705 ( -0.026 2.040 -0.367) 2.073 2.829 ( 0.043 -1.265 -2.015) 2.380 2.829 ( 0.043 1.265 -2.015) 2.380 2.885 ( 0.932 -0.406 4.244) 4.364 2.885 ( 0.932 0.406 4.244) 4.364 2.965 ( -1.395 -4.360 -0.827) 4.652 2.965 ( -1.395 4.360 -0.827) 4.652 3.048 ( 0.081 -0.122 3.543) 3.546 3.048 ( 0.081 0.122 3.543) 3.546 3.103 ( -0.919 -2.441 1.245) 2.890 3.103 ( -0.919 2.441 1.245) 2.890 3.163 ( -0.211 -1.752 0.726) 1.908 3.163 ( -0.211 1.752 0.726) 1.908 3.180 ( 0.536 -1.233 2.168) 2.551 3.180 ( 0.536 1.233 2.168) 2.551 3.274 ( 1.047 -0.671 2.315) 2.627 3.274 ( 1.047 0.671 2.315) 2.627 3.344 ( -2.132 -1.736 -1.547) 3.155 3.344 ( -2.132 1.736 -1.547) 3.155 3.402 ( 0.592 -1.537 -1.594) 2.292 3.402 ( 0.592 1.537 -1.594) 2.292 3.427 ( 1.536 -2.543 -0.706) 3.053 3.427 ( 1.536 2.543 -0.706) 3.053 3.473 ( -0.401 -1.911 1.348) 2.373 3.473 ( -0.401 1.911 1.348) 2.373 3.515 ( -1.312 -2.212 -3.491) 4.336 3.515 ( -1.312 2.212 -3.491) 4.336 3.616 ( 0.888 -0.417 -2.441) 2.631 3.616 ( 0.888 0.417 -2.441) 2.631 3.662 ( 1.570 -1.772 -3.310) 4.070 3.662 ( 1.570 1.772 -3.310) 4.070 3.831 ( -1.568 -1.798 1.273) 2.703 3.831 ( -1.568 1.798 1.273) 2.703 3.903 ( 0.227 -3.190 1.560) 3.558 3.903 ( 0.227 3.190 1.560) 3.558 4.178 ( 0.185 -5.821 0.234) 5.829 4.178 ( 0.185 5.821 0.234) 5.829 ======================= Grid point 52 (29/44) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -0.414 -0.560 -1.254) 1.434 0.702 ( -0.414 0.560 -1.254) 1.434 0.824 ( -0.703 -6.728 2.171) 7.104 0.824 ( -0.703 6.728 2.171) 7.104 0.888 ( 2.393 -5.471 -0.549) 5.996 0.888 ( 2.393 5.471 -0.549) 5.996 0.967 ( 2.783 -2.268 0.492) 3.623 0.967 ( 2.783 2.268 0.492) 3.623 1.016 ( 0.242 -5.047 1.028) 5.157 1.016 ( 0.242 5.047 1.028) 5.157 1.128 ( 0.260 -4.636 -4.246) 6.292 1.128 ( 0.260 4.636 -4.246) 6.292 1.196 ( 0.740 -5.900 -0.372) 5.958 1.196 ( 0.740 5.900 -0.372) 5.958 1.245 ( -0.542 -3.182 -2.583) 4.134 1.245 ( -0.542 3.182 -2.583) 4.134 1.282 ( 0.336 -2.459 -0.864) 2.628 1.282 ( 0.336 2.459 -0.864) 2.628 1.360 ( -2.532 -2.910 1.499) 4.139 1.360 ( -2.532 2.910 1.499) 4.139 1.452 ( 2.004 -3.501 0.834) 4.119 1.452 ( 2.004 3.501 0.834) 4.119 1.497 ( -1.274 -1.460 1.323) 2.347 1.497 ( -1.274 1.460 1.323) 2.347 1.538 ( 1.830 -2.450 -0.032) 3.058 1.538 ( 1.830 2.450 -0.032) 3.058 1.628 ( 1.670 -3.884 3.030) 5.201 1.628 ( 1.670 3.884 3.030) 5.201 1.727 ( 0.921 -1.918 0.868) 2.298 1.727 ( 0.921 1.918 0.868) 2.298 1.738 ( 1.169 -2.402 -1.364) 2.999 1.738 ( 1.169 2.402 -1.364) 2.999 1.837 ( -0.479 -2.102 2.280) 3.138 1.837 ( -0.479 2.102 2.280) 3.138 1.940 ( 2.512 -0.282 -0.249) 2.540 1.940 ( 2.512 0.282 -0.249) 2.540 1.996 ( -1.903 -1.351 -3.913) 4.556 1.996 ( -1.903 1.351 -3.913) 4.556 2.039 ( 0.482 -1.564 -0.118) 1.641 2.039 ( 0.482 1.564 -0.118) 1.641 2.131 ( 0.316 -0.273 0.698) 0.813 2.131 ( 0.316 0.273 0.698) 0.813 2.181 ( -0.935 -1.294 -0.939) 1.852 2.181 ( -0.935 1.294 -0.939) 1.852 2.267 ( -0.486 -0.499 -2.685) 2.773 2.267 ( -0.486 0.499 -2.685) 2.773 2.306 ( 0.208 -2.270 -0.104) 2.282 2.306 ( 0.208 2.270 -0.104) 2.282 2.446 ( -0.912 -2.309 0.691) 2.577 2.446 ( -0.912 2.309 0.691) 2.577 2.489 ( 0.437 -0.333 0.222) 0.593 2.489 ( 0.437 0.333 0.222) 0.593 2.558 ( 1.135 -1.414 -1.111) 2.126 2.558 ( 1.135 1.414 -1.111) 2.126 2.609 ( -0.315 -1.539 0.038) 1.572 2.609 ( -0.315 1.539 0.038) 1.572 2.655 ( 2.959 -2.247 2.462) 4.457 2.655 ( 2.959 2.247 2.462) 4.457 2.687 ( -1.622 -2.121 -0.388) 2.698 2.687 ( -1.622 2.121 -0.388) 2.698 2.832 ( 0.030 -1.641 -1.218) 2.044 2.832 ( 0.030 1.641 -1.218) 2.044 2.891 ( -0.439 -0.918 3.751) 3.887 2.891 ( -0.439 0.918 3.751) 3.887 2.915 ( -3.089 -4.603 -0.091) 5.544 2.915 ( -3.089 4.603 -0.091) 5.544 3.038 ( -1.189 -0.328 0.448) 1.312 3.038 ( -1.189 0.328 0.448) 1.312 3.074 ( -1.033 -1.417 2.230) 2.837 3.074 ( -1.033 1.417 2.230) 2.837 3.140 ( -1.313 -1.505 0.618) 2.090 3.140 ( -1.313 1.505 0.618) 2.090 3.185 ( -0.572 -0.388 1.342) 1.509 3.185 ( -0.572 0.388 1.342) 1.509 3.290 ( -0.218 -2.160 0.352) 2.199 3.290 ( -0.218 2.160 0.352) 2.199 3.314 ( -0.022 -1.550 -0.099) 1.553 3.314 ( -0.022 1.550 -0.099) 1.553 3.397 ( -1.532 -1.426 -2.452) 3.224 3.397 ( -1.532 1.426 -2.452) 3.224 3.427 ( -1.170 -0.649 -0.125) 1.344 3.427 ( -1.170 0.649 -0.125) 1.344 3.443 ( -1.779 -1.917 -0.049) 2.615 3.443 ( -1.779 1.917 -0.049) 2.615 3.488 ( 0.121 -1.012 -0.235) 1.045 3.488 ( 0.121 1.012 -0.235) 1.045 3.617 ( 0.335 -1.005 -2.249) 2.486 3.617 ( 0.335 1.005 -2.249) 2.486 3.722 ( 2.060 -1.397 -1.709) 3.019 3.722 ( 2.060 1.397 -1.709) 3.019 3.884 ( 4.887 -2.566 1.025) 5.614 3.884 ( 4.887 2.566 1.025) 5.614 3.930 ( 2.278 -4.973 1.172) 5.594 3.930 ( 2.278 4.973 1.172) 5.594 4.136 ( -3.688 -6.592 -0.555) 7.573 4.136 ( -3.688 6.592 -0.555) 7.573 ======================= Grid point 54 (30/44) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.525 -3.163 -2.167) 3.870 0.702 ( 0.525 3.163 -2.167) 3.870 0.814 ( -0.108 -2.900 -1.641) 3.334 0.814 ( -0.108 2.900 -1.641) 3.334 0.924 ( 0.177 -4.132 -0.221) 4.142 0.924 ( 0.177 4.132 -0.221) 4.142 0.986 ( -0.468 -2.920 1.182) 3.185 0.986 ( -0.468 2.920 1.182) 3.185 1.053 ( 3.700 -1.755 2.428) 4.761 1.053 ( 3.700 1.755 2.428) 4.761 1.117 ( -1.551 -2.685 1.246) 3.342 1.117 ( -1.551 2.685 1.246) 3.342 1.193 ( -2.553 -3.209 -4.376) 5.997 1.193 ( -2.553 3.209 -4.376) 5.997 1.221 ( 0.459 -4.225 -1.559) 4.527 1.221 ( 0.459 4.225 -1.559) 4.527 1.300 ( 0.407 -2.130 -1.609) 2.700 1.300 ( 0.407 2.130 -1.609) 2.700 1.328 ( 0.070 -2.894 -1.230) 3.146 1.328 ( 0.070 2.894 -1.230) 3.146 1.455 ( -1.536 -0.923 -0.271) 1.812 1.455 ( -1.536 0.923 -0.271) 1.812 1.505 ( 1.349 -1.426 1.462) 2.448 1.505 ( 1.349 1.426 1.462) 2.448 1.587 ( 3.426 -1.232 0.987) 3.773 1.587 ( 3.426 1.232 0.987) 3.773 1.675 ( 1.184 -2.048 0.534) 2.426 1.675 ( 1.184 2.048 0.534) 2.426 1.724 ( 0.388 -1.338 1.081) 1.763 1.724 ( 0.388 1.338 1.081) 1.763 1.797 ( 0.478 -3.614 5.022) 6.206 1.797 ( 0.478 3.614 5.022) 6.206 1.837 ( 0.665 -1.549 1.389) 2.184 1.837 ( 0.665 1.549 1.389) 2.184 1.910 ( -1.325 -0.624 -1.460) 2.068 1.910 ( -1.325 0.624 -1.460) 2.068 2.021 ( 3.419 -0.412 -1.725) 3.851 2.021 ( 3.419 0.412 -1.725) 3.851 2.065 ( 0.003 -1.928 0.218) 1.941 2.065 ( 0.003 1.928 0.218) 1.941 2.110 ( -2.952 -3.681 0.013) 4.718 2.110 ( -2.952 3.681 0.013) 4.718 2.153 ( -0.041 -1.727 -0.594) 1.827 2.153 ( -0.041 1.727 -0.594) 1.827 2.261 ( -0.405 -0.515 -3.185) 3.251 2.261 ( -0.405 0.515 -3.185) 3.251 2.315 ( 0.688 -1.184 -0.547) 1.475 2.315 ( 0.688 1.184 -0.547) 1.475 2.414 ( -1.663 -1.688 -0.229) 2.380 2.414 ( -1.663 1.688 -0.229) 2.380 2.499 ( 0.541 -0.790 -0.496) 1.078 2.499 ( 0.541 0.790 -0.496) 1.078 2.566 ( -0.269 -1.146 0.886) 1.473 2.566 ( -0.269 1.146 0.886) 1.473 2.609 ( 0.097 -2.254 0.592) 2.333 2.609 ( 0.097 2.254 0.592) 2.333 2.650 ( -1.246 -2.049 -0.162) 2.404 2.650 ( -1.246 2.049 -0.162) 2.404 2.722 ( 1.798 -1.890 0.909) 2.762 2.722 ( 1.798 1.890 0.909) 2.762 2.825 ( -1.002 -2.878 2.451) 3.911 2.825 ( -1.002 2.878 2.451) 3.911 2.869 ( 0.878 -4.636 -3.014) 5.599 2.869 ( 0.878 4.636 -3.014) 5.599 2.886 ( -0.534 -1.716 3.556) 3.985 2.886 ( -0.534 1.716 3.556) 3.985 3.013 ( -0.948 -0.098 -1.124) 1.474 3.013 ( -0.948 0.098 -1.124) 1.474 3.067 ( 0.015 -1.870 0.716) 2.003 3.067 ( 0.015 1.870 0.716) 2.003 3.128 ( 0.143 -0.098 0.060) 0.183 3.128 ( 0.143 0.098 0.060) 0.183 3.162 ( -1.281 -1.460 0.670) 2.055 3.162 ( -1.281 1.460 0.670) 2.055 3.281 ( -0.254 -0.720 -0.632) 0.992 3.281 ( -0.254 0.720 -0.632) 0.992 3.319 ( 0.020 -1.131 0.064) 1.133 3.319 ( 0.020 1.131 0.064) 1.133 3.363 ( -1.233 -0.500 -0.269) 1.357 3.363 ( -1.233 0.500 -0.269) 1.357 3.396 ( -1.863 -2.188 -0.341) 2.894 3.396 ( -1.863 2.188 -0.341) 2.894 3.431 ( 0.454 -0.959 0.039) 1.062 3.431 ( 0.454 0.959 0.039) 1.062 3.482 ( -0.234 -1.759 0.010) 1.774 3.482 ( -0.234 1.759 0.010) 1.774 3.644 ( 0.484 -2.734 -2.497) 3.734 3.644 ( 0.484 2.734 -2.497) 3.734 3.759 ( 3.286 -1.481 2.442) 4.354 3.759 ( 3.286 1.481 2.442) 4.354 3.916 ( -3.131 -4.360 3.541) 6.431 3.916 ( -3.131 4.360 3.541) 6.431 3.984 ( 2.916 -4.935 -2.340) 6.191 3.984 ( 2.916 4.935 -2.340) 6.191 4.083 ( -0.775 -6.189 -1.976) 6.543 4.083 ( -0.775 6.189 -1.976) 6.543 ======================= Grid point 56 (31/44) ======================= q-point: (-0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 1.712 -4.445 -2.415) 5.340 0.726 ( 1.712 4.445 -2.415) 5.340 0.807 ( -1.099 -1.064 -2.297) 2.760 0.807 ( -1.099 1.064 -2.297) 2.760 0.894 ( -1.248 -3.499 1.946) 4.193 0.894 ( -1.248 3.499 1.946) 4.193 1.005 ( 0.234 -0.714 0.779) 1.082 1.005 ( 0.234 0.714 0.779) 1.082 1.065 ( -1.722 -4.413 0.675) 4.785 1.065 ( -1.722 4.413 0.675) 4.785 1.092 ( -2.947 -2.361 0.659) 3.833 1.092 ( -2.947 2.361 0.659) 3.833 1.165 ( 3.522 -2.295 -0.917) 4.302 1.165 ( 3.522 2.295 -0.917) 4.302 1.231 ( -0.078 -5.176 -3.571) 6.289 1.231 ( -0.078 5.176 -3.571) 6.289 1.311 ( -1.330 -3.685 -1.988) 4.393 1.311 ( -1.330 3.685 -1.988) 4.393 1.358 ( 3.493 -3.837 -1.828) 5.501 1.358 ( 3.493 3.837 -1.828) 5.501 1.433 ( -0.200 -2.753 1.405) 3.098 1.433 ( -0.200 2.753 1.405) 3.098 1.517 ( -0.115 -0.494 0.882) 1.017 1.517 ( -0.115 0.494 0.882) 1.017 1.618 ( -2.570 -2.037 1.455) 3.588 1.618 ( -2.570 2.037 1.455) 3.588 1.676 ( -2.179 -2.122 1.267) 3.295 1.676 ( -2.179 2.122 1.267) 3.295 1.699 ( 0.413 -1.062 -0.373) 1.199 1.699 ( 0.413 1.062 -0.373) 1.199 1.775 ( -2.512 -3.933 4.160) 6.252 1.775 ( -2.512 3.933 4.160) 6.252 1.819 ( 0.095 -2.686 0.867) 2.824 1.819 ( 0.095 2.686 0.867) 2.824 1.946 ( 0.622 -0.645 -0.996) 1.340 1.946 ( 0.622 0.645 -0.996) 1.340 1.998 ( -3.536 -3.577 1.893) 5.374 1.998 ( -3.536 3.577 1.893) 5.374 2.056 ( -0.659 -0.753 -2.053) 2.284 2.056 ( -0.659 0.753 -2.053) 2.284 2.108 ( 3.342 -0.896 -1.068) 3.621 2.108 ( 3.342 0.896 -1.068) 3.621 2.190 ( 1.833 -0.933 0.554) 2.129 2.190 ( 1.833 0.933 0.554) 2.129 2.251 ( -0.414 -1.157 -3.608) 3.812 2.251 ( -0.414 1.157 -3.608) 3.812 2.325 ( 0.362 -0.532 -0.207) 0.676 2.325 ( 0.362 0.532 -0.207) 0.676 2.405 ( 0.835 -0.748 -0.316) 1.164 2.405 ( 0.835 0.748 -0.316) 1.164 2.516 ( 0.833 -1.824 -1.249) 2.362 2.516 ( 0.833 1.824 -1.249) 2.362 2.553 ( -0.453 -0.696 0.336) 0.895 2.553 ( -0.453 0.696 0.336) 0.895 2.603 ( -0.614 -1.700 1.330) 2.244 2.603 ( -0.614 1.700 1.330) 2.244 2.637 ( -0.398 -2.430 1.491) 2.878 2.637 ( -0.398 2.430 1.491) 2.878 2.717 ( -1.385 -1.883 -0.263) 2.352 2.717 ( -1.385 1.883 -0.263) 2.352 2.819 ( 0.666 -3.911 -0.264) 3.976 2.819 ( 0.666 3.911 -0.264) 3.976 2.857 ( -1.166 -1.662 2.170) 2.972 2.857 ( -1.166 1.662 2.170) 2.972 2.945 ( 4.050 -2.685 1.685) 5.143 2.945 ( 4.050 2.685 1.685) 5.143 3.001 ( -0.166 -0.175 -1.460) 1.480 3.001 ( -0.166 0.175 -1.460) 1.480 3.071 ( 0.494 -2.283 0.846) 2.484 3.071 ( 0.494 2.283 0.846) 2.484 3.135 ( 0.395 -1.304 -0.072) 1.364 3.135 ( 0.395 1.304 -0.072) 1.364 3.152 ( 0.486 -1.805 0.283) 1.891 3.152 ( 0.486 1.805 0.283) 1.891 3.284 ( 0.119 -1.077 -0.662) 1.270 3.284 ( 0.119 1.077 -0.662) 1.270 3.313 ( 0.100 -0.730 -0.736) 1.041 3.313 ( 0.100 0.730 -0.736) 1.041 3.361 ( 1.298 -1.552 0.566) 2.101 3.361 ( 1.298 1.552 0.566) 2.101 3.386 ( 0.346 -1.478 -0.327) 1.553 3.386 ( 0.346 1.478 -0.327) 1.553 3.433 ( -0.000 -2.584 0.507) 2.633 3.433 ( -0.000 2.584 0.507) 2.633 3.492 ( 0.971 -1.131 -0.330) 1.527 3.492 ( 0.971 1.131 -0.330) 1.527 3.618 ( -2.471 -2.012 -1.777) 3.648 3.618 ( -2.471 2.012 -1.777) 3.648 3.798 ( -2.283 -1.242 1.478) 2.990 3.798 ( -2.283 1.242 1.478) 2.990 3.882 ( 1.946 -3.795 2.310) 4.850 3.882 ( 1.946 3.795 2.310) 4.850 4.011 ( -0.608 -3.282 -0.233) 3.346 4.011 ( -0.608 3.282 -0.233) 3.346 4.070 ( -0.075 -6.085 -2.693) 6.654 4.070 ( -0.075 6.085 -2.693) 6.654 ======================= Grid point 58 (32/44) ======================= q-point: (-0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -0.858 -4.777 -1.041) 4.964 0.742 ( -0.858 4.777 -1.041) 4.964 0.790 ( 0.383 -1.419 1.165) 1.875 0.790 ( 0.383 1.419 1.165) 1.875 0.894 ( 0.578 -2.920 0.249) 2.987 0.894 ( 0.578 2.920 0.249) 2.987 0.952 ( -3.569 -6.594 0.492) 7.514 0.952 ( -3.569 6.594 0.492) 7.514 1.014 ( -1.629 -1.909 -1.434) 2.890 1.014 ( -1.629 1.909 -1.434) 2.890 1.109 ( 1.890 -1.773 1.254) 2.879 1.109 ( 1.890 1.773 1.254) 2.879 1.209 ( -1.669 -3.986 -2.994) 5.257 1.209 ( -1.669 3.986 -2.994) 5.257 1.226 ( -0.812 -2.196 -2.092) 3.140 1.226 ( -0.812 2.196 -2.092) 3.140 1.282 ( 2.016 -2.475 -1.753) 3.641 1.282 ( 2.016 2.475 -1.753) 3.641 1.393 ( -0.083 -1.130 1.098) 1.578 1.393 ( -0.083 1.130 1.098) 1.578 1.446 ( -0.329 -2.760 0.817) 2.897 1.446 ( -0.329 2.760 0.817) 2.897 1.507 ( -1.459 -4.357 1.848) 4.953 1.507 ( -1.459 4.357 1.848) 4.953 1.563 ( 0.179 -1.189 1.210) 1.706 1.563 ( 0.179 1.189 1.210) 1.706 1.644 ( -0.929 -2.678 2.449) 3.746 1.644 ( -0.929 2.678 2.449) 3.746 1.669 ( -2.272 -1.560 -0.964) 2.919 1.669 ( -2.272 1.560 -0.964) 2.919 1.745 ( -0.396 -1.689 0.306) 1.762 1.745 ( -0.396 1.689 0.306) 1.762 1.856 ( 2.347 -1.696 1.297) 3.173 1.856 ( 2.347 1.696 1.297) 3.173 1.916 ( -1.744 -1.322 0.167) 2.195 1.916 ( -1.744 1.322 0.167) 2.195 1.947 ( -1.748 -2.762 -2.224) 3.953 1.947 ( -1.748 2.762 -2.224) 3.953 2.072 ( 1.264 -2.500 -1.765) 3.311 2.072 ( 1.264 2.500 -1.765) 3.311 2.147 ( -0.098 -1.928 0.002) 1.931 2.147 ( -0.098 1.928 0.002) 1.931 2.195 ( -0.677 -1.736 -0.901) 2.070 2.195 ( -0.677 1.736 -0.901) 2.070 2.261 ( 1.442 -2.052 -1.647) 3.000 2.261 ( 1.442 2.052 -1.647) 3.000 2.323 ( -0.774 -1.458 -0.655) 1.776 2.323 ( -0.774 1.458 -0.655) 1.776 2.429 ( 1.123 -1.329 0.827) 1.926 2.429 ( 1.123 1.329 0.827) 1.926 2.503 ( -1.500 -1.522 -0.086) 2.138 2.503 ( -1.500 1.522 -0.086) 2.138 2.554 ( -0.693 -1.022 -1.658) 2.067 2.554 ( -0.693 1.022 -1.658) 2.067 2.600 ( 0.673 -1.817 1.169) 2.264 2.600 ( 0.673 1.817 1.169) 2.264 2.632 ( -0.372 -2.375 2.247) 3.290 2.632 ( -0.372 2.375 2.247) 3.290 2.697 ( 0.114 -2.766 -0.464) 2.807 2.697 ( 0.114 2.766 -0.464) 2.807 2.831 ( -0.018 -1.686 -1.034) 1.978 2.831 ( -0.018 1.686 -1.034) 1.978 2.858 ( 1.386 -1.219 2.029) 2.743 2.858 ( 1.386 1.219 2.029) 2.743 2.977 ( -0.179 -3.199 -0.680) 3.276 2.977 ( -0.179 3.199 -0.680) 3.276 3.030 ( 1.965 -0.978 4.433) 4.947 3.030 ( 1.965 0.978 4.433) 4.947 3.093 ( 1.468 -2.528 1.304) 3.200 3.093 ( 1.468 2.528 1.304) 3.200 3.149 ( 0.957 -0.723 0.575) 1.330 3.149 ( 0.957 0.723 0.575) 1.330 3.169 ( 0.861 -1.465 -0.082) 1.701 3.169 ( 0.861 1.465 -0.082) 1.701 3.271 ( -0.773 -0.151 1.026) 1.294 3.271 ( -0.773 0.151 1.026) 1.294 3.349 ( 2.430 -0.751 -1.541) 2.974 3.349 ( 2.430 0.751 -1.541) 2.974 3.381 ( 0.287 -0.865 -0.944) 1.312 3.381 ( 0.287 0.865 -0.944) 1.312 3.407 ( 1.340 -0.587 0.021) 1.463 3.407 ( 1.340 0.587 0.021) 1.463 3.449 ( 1.804 -2.571 0.729) 3.224 3.449 ( 1.804 2.571 0.729) 3.224 3.508 ( 0.380 -0.837 -1.070) 1.411 3.508 ( 0.380 0.837 -1.070) 1.411 3.579 ( 0.051 -2.139 -2.406) 3.219 3.579 ( 0.051 2.139 -2.406) 3.219 3.731 ( -4.453 -2.033 -1.941) 5.266 3.731 ( -4.453 2.033 -1.941) 5.266 3.887 ( -1.402 -2.437 1.177) 3.048 3.887 ( -1.402 2.437 1.177) 3.048 3.942 ( -4.714 -1.895 1.140) 5.207 3.942 ( -4.714 1.895 1.140) 5.207 4.127 ( 4.162 -6.905 -0.618) 8.086 4.127 ( 4.162 6.905 -0.618) 8.086 ======================= Grid point 70 (33/44) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -4.129 0.000 -4.854) 6.373 0.463 ( 4.129 0.000 4.854) 6.373 0.512 ( -4.808 0.000 -8.094) 9.414 0.512 ( 4.808 0.000 8.094) 9.414 0.720 ( 3.311 0.000 -8.887) 9.483 0.720 ( -3.311 0.000 8.887) 9.483 0.898 ( -0.279 0.000 -0.385) 0.476 0.898 ( 0.279 0.000 0.385) 0.476 0.987 ( -1.350 0.000 -2.966) 3.258 0.987 ( 1.350 0.000 2.966) 3.258 1.175 ( -1.260 0.000 -0.229) 1.280 1.175 ( 1.260 0.000 0.229) 1.280 1.213 ( 0.600 0.000 -3.964) 4.009 1.213 ( -0.600 0.000 3.964) 4.009 1.340 ( 2.881 0.000 -2.916) 4.099 1.340 ( -2.881 0.000 2.916) 4.099 1.361 ( 3.340 0.000 -2.792) 4.353 1.361 ( -3.340 0.000 2.792) 4.353 1.467 ( -2.778 0.000 -0.341) 2.799 1.467 ( 2.778 0.000 0.341) 2.799 1.538 ( -0.087 0.000 -1.984) 1.986 1.538 ( 0.087 0.000 1.984) 1.986 1.573 ( -3.158 0.000 0.562) 3.208 1.573 ( 3.158 0.000 -0.562) 3.208 1.615 ( 2.132 0.000 -2.440) 3.241 1.615 ( -2.132 0.000 2.440) 3.241 1.678 ( -0.544 0.000 -0.809) 0.975 1.678 ( 0.544 0.000 0.809) 0.975 1.725 ( -0.972 0.000 -0.592) 1.138 1.725 ( 0.972 0.000 0.592) 1.138 1.786 ( -2.912 0.000 -2.259) 3.686 1.786 ( 2.912 0.000 2.259) 3.686 1.842 ( 1.520 0.000 -3.048) 3.406 1.842 ( -1.520 0.000 3.048) 3.406 1.903 ( -1.111 0.000 -0.237) 1.136 1.903 ( 1.111 0.000 0.237) 1.136 2.022 ( 0.137 0.000 -4.906) 4.908 2.022 ( -0.137 0.000 4.906) 4.908 2.099 ( -3.602 0.000 -1.396) 3.863 2.099 ( 3.602 0.000 1.396) 3.863 2.150 ( 0.065 0.000 -1.027) 1.029 2.150 ( -0.065 0.000 1.027) 1.029 2.221 ( 1.406 0.000 -0.961) 1.703 2.221 ( -1.406 0.000 0.961) 1.703 2.296 ( -1.510 0.000 -1.047) 1.838 2.296 ( 1.510 0.000 1.047) 1.838 2.302 ( 0.373 0.000 -3.394) 3.415 2.302 ( -0.373 0.000 3.394) 3.415 2.364 ( 0.317 0.000 -2.320) 2.342 2.364 ( -0.317 0.000 2.320) 2.342 2.461 ( -1.553 0.000 -2.785) 3.189 2.461 ( 1.553 0.000 2.785) 3.189 2.561 ( -0.389 0.000 -4.215) 4.233 2.561 ( 0.389 0.000 4.215) 4.233 2.604 ( -1.371 0.000 -3.657) 3.906 2.604 ( 1.371 0.000 3.657) 3.906 2.633 ( -0.299 0.000 -0.103) 0.316 2.633 ( 0.299 0.000 0.103) 0.316 2.726 ( 1.875 0.000 -3.344) 3.834 2.726 ( -1.875 0.000 3.344) 3.834 2.803 ( -1.417 0.000 -1.006) 1.738 2.803 ( 1.417 0.000 1.006) 1.738 2.841 ( -0.445 0.000 -3.047) 3.080 2.841 ( 0.445 0.000 3.047) 3.080 2.882 ( 0.274 0.000 -1.521) 1.545 2.882 ( -0.274 0.000 1.521) 1.545 2.991 ( 0.918 0.000 -1.600) 1.845 2.991 ( -0.918 0.000 1.600) 1.845 3.131 ( -2.259 0.000 -1.469) 2.694 3.131 ( 2.259 0.000 1.469) 2.694 3.172 ( 0.252 0.000 -1.019) 1.050 3.172 ( -0.252 0.000 1.019) 1.050 3.189 ( -0.789 0.000 -0.920) 1.212 3.189 ( 0.789 0.000 0.920) 1.212 3.246 ( -1.594 0.000 0.413) 1.647 3.246 ( 1.594 0.000 -0.413) 1.647 3.273 ( 0.249 0.000 -3.037) 3.047 3.273 ( -0.249 0.000 3.037) 3.047 3.361 ( 1.047 0.000 -0.433) 1.133 3.361 ( -1.047 0.000 0.433) 1.133 3.446 ( 0.433 0.000 -2.464) 2.501 3.446 ( -0.433 0.000 2.464) 2.501 3.466 ( 0.154 0.000 -0.106) 0.187 3.466 ( -0.154 0.000 0.106) 0.187 3.547 ( 0.670 0.000 -0.395) 0.778 3.547 ( -0.670 0.000 0.395) 0.778 3.662 ( 1.452 0.000 -0.808) 1.662 3.662 ( -1.452 0.000 0.808) 1.662 3.685 ( 2.908 0.000 -4.631) 5.469 3.685 ( -2.908 0.000 4.631) 5.469 3.757 ( -5.961 0.000 -3.354) 6.840 3.757 ( 5.961 0.000 3.354) 6.840 3.896 ( 4.296 0.000 -4.209) 6.014 3.896 ( -4.296 0.000 4.209) 6.014 4.250 ( 1.110 0.000 -3.493) 3.665 4.250 ( -1.110 0.000 3.493) 3.665 ======================= Grid point 72 (34/44) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 1.836 0.000 7.562) 7.782 0.447 ( 0.442 0.000 -9.821) 9.831 0.585 ( 7.600 0.000 8.402) 11.330 0.619 ( 6.714 0.000 -6.600) 9.415 0.765 ( 2.612 0.000 4.069) 4.835 0.829 ( -0.755 0.000 2.214) 2.339 0.862 ( -3.195 0.000 -2.570) 4.100 0.948 ( 9.159 0.000 -11.360) 14.592 1.015 ( 1.778 0.000 1.528) 2.344 1.031 ( 6.860 0.000 1.353) 6.992 1.090 ( -4.568 0.000 2.226) 5.081 1.164 ( -2.075 0.000 0.073) 2.076 1.251 ( -1.595 0.000 2.817) 3.237 1.256 ( 0.925 0.000 4.835) 4.923 1.321 ( -0.260 0.000 -0.240) 0.354 1.342 ( 4.392 0.000 -0.525) 4.424 1.388 ( 1.272 0.000 -1.743) 2.157 1.399 ( 2.214 0.000 -2.690) 3.484 1.450 ( 2.977 0.000 -3.782) 4.813 1.456 ( -2.265 0.000 2.636) 3.475 1.507 ( -1.347 0.000 2.916) 3.212 1.530 ( 0.114 0.000 1.804) 1.807 1.540 ( -0.505 0.000 -2.436) 2.488 1.580 ( -0.986 0.000 2.245) 2.452 1.606 ( -0.306 0.000 3.198) 3.213 1.619 ( -1.280 0.000 -6.923) 7.040 1.667 ( 0.068 0.000 -2.391) 2.392 1.701 ( 2.121 0.000 -1.521) 2.610 1.711 ( -0.701 0.000 2.851) 2.936 1.758 ( 2.219 0.000 -2.084) 3.044 1.782 ( 1.155 0.000 1.462) 1.863 1.839 ( 0.392 0.000 3.018) 3.043 1.861 ( -3.337 0.000 -1.185) 3.541 1.877 ( 4.509 0.000 1.436) 4.732 1.895 ( 1.279 0.000 -2.665) 2.956 1.914 ( 0.271 0.000 0.208) 0.342 1.997 ( -3.960 0.000 0.689) 4.019 2.015 ( -0.984 0.000 1.593) 1.872 2.027 ( 0.207 0.000 -4.054) 4.059 2.120 ( -2.707 0.000 1.727) 3.210 2.124 ( -1.113 0.000 0.100) 1.117 2.140 ( -0.763 0.000 -1.479) 1.665 2.186 ( -1.560 0.000 2.101) 2.617 2.226 ( -0.961 0.000 -0.733) 1.209 2.260 ( -1.862 0.000 1.624) 2.471 2.276 ( -1.853 0.000 1.103) 2.157 2.289 ( -0.852 0.000 -3.354) 3.460 2.308 ( -0.052 0.000 3.131) 3.131 2.387 ( 1.767 0.000 2.551) 3.104 2.388 ( 1.168 0.000 -2.353) 2.627 2.424 ( -1.715 0.000 -3.403) 3.811 2.468 ( -1.161 0.000 1.382) 1.805 2.545 ( -0.921 0.000 -4.482) 4.576 2.571 ( 0.696 0.000 3.204) 3.279 2.598 ( 0.654 0.000 -1.762) 1.879 2.616 ( -0.080 0.000 3.022) 3.023 2.637 ( -0.576 0.000 1.841) 1.929 2.641 ( 0.211 0.000 -1.667) 1.680 2.687 ( -1.259 0.000 5.228) 5.377 2.727 ( -1.991 0.000 -2.544) 3.230 2.783 ( -0.673 0.000 -3.023) 3.097 2.819 ( -3.002 0.000 5.522) 6.285 2.830 ( -0.381 0.000 -1.689) 1.732 2.847 ( 2.127 0.000 -0.076) 2.129 2.878 ( 1.325 0.000 0.353) 1.371 2.893 ( 1.246 0.000 -1.565) 2.000 2.973 ( -0.126 0.000 0.960) 0.968 3.003 ( 0.506 0.000 -1.115) 1.225 3.086 ( -1.573 0.000 -3.174) 3.543 3.129 ( -1.506 0.000 1.379) 2.042 3.162 ( -0.114 0.000 0.199) 0.229 3.166 ( 0.660 0.000 0.750) 0.999 3.193 ( -0.912 0.000 -1.024) 1.371 3.201 ( 0.567 0.000 -0.706) 0.906 3.230 ( -1.124 0.000 -1.389) 1.787 3.253 ( -1.033 0.000 3.863) 3.999 3.289 ( 1.217 0.000 0.425) 1.289 3.293 ( 0.739 0.000 -1.605) 1.767 3.360 ( 1.294 0.000 -0.898) 1.575 3.384 ( 0.143 0.000 0.973) 0.984 3.430 ( -0.746 0.000 2.206) 2.329 3.435 ( -1.249 0.000 0.001) 1.249 3.446 ( -0.743 0.000 -2.001) 2.134 3.449 ( -1.494 0.000 -1.261) 1.955 3.514 ( -2.460 0.000 -0.443) 2.499 3.548 ( -1.329 0.000 1.289) 1.851 3.566 ( -5.197 0.000 -0.265) 5.204 3.604 ( -1.829 0.000 2.553) 3.141 3.626 ( -0.818 0.000 -0.810) 1.151 3.715 ( -3.776 0.000 -1.691) 4.138 3.753 ( 1.560 0.000 2.850) 3.249 3.754 ( 0.234 0.000 -2.125) 2.138 3.987 ( 8.060 0.000 5.020) 9.496 4.037 ( 7.672 0.000 -5.045) 9.182 4.258 ( 1.260 0.000 6.899) 7.013 4.273 ( 0.119 0.000 -7.205) 7.206 ======================= Grid point 74 (35/44) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 5.133 0.000 -2.367) 5.652 0.523 ( 5.705 0.000 -0.075) 5.705 0.706 ( -0.361 0.000 1.947) 1.980 0.715 ( -4.174 0.000 5.752) 7.107 0.777 ( 6.613 0.000 -6.088) 8.989 0.808 ( 3.062 0.000 1.325) 3.336 0.860 ( 3.012 0.000 -4.795) 5.663 0.937 ( -3.592 0.000 4.618) 5.850 0.989 ( -4.459 0.000 0.696) 4.513 1.044 ( -7.914 0.000 -1.160) 7.998 1.181 ( 4.481 0.000 0.336) 4.493 1.189 ( 2.075 0.000 -2.255) 3.065 1.248 ( 4.990 0.000 -0.512) 5.016 1.258 ( -0.474 0.000 3.400) 3.433 1.341 ( 3.179 0.000 4.524) 5.529 1.380 ( -1.393 0.000 -4.291) 4.511 1.417 ( 4.473 0.000 -4.791) 6.554 1.473 ( 3.233 0.000 -4.570) 5.598 1.489 ( 1.713 0.000 2.830) 3.308 1.500 ( 0.778 0.000 6.905) 6.949 1.501 ( 1.908 0.000 -6.315) 6.596 1.528 ( -1.798 0.000 1.126) 2.121 1.551 ( 0.254 0.000 -1.200) 1.226 1.607 ( -0.861 0.000 4.916) 4.991 1.607 ( 5.184 0.000 2.840) 5.911 1.622 ( 1.824 0.000 -4.913) 5.241 1.667 ( 0.195 0.000 2.900) 2.907 1.674 ( -2.793 0.000 5.850) 6.483 1.713 ( -6.645 0.000 -1.850) 6.897 1.750 ( 0.342 0.000 -2.827) 2.847 1.801 ( 3.073 0.000 -4.449) 5.407 1.824 ( -1.799 0.000 2.544) 3.116 1.825 ( 2.269 0.000 0.844) 2.421 1.875 ( -1.772 0.000 -0.388) 1.813 1.881 ( -4.310 0.000 -1.113) 4.452 1.900 ( -1.487 0.000 -0.424) 1.546 1.998 ( 1.443 0.000 0.233) 1.462 2.035 ( 2.527 0.000 -0.085) 2.529 2.041 ( 1.287 0.000 -3.068) 3.327 2.057 ( -3.262 0.000 1.027) 3.420 2.087 ( -0.320 0.000 -0.643) 0.718 2.131 ( -0.046 0.000 -0.995) 0.996 2.150 ( -2.472 0.000 3.069) 3.941 2.174 ( -3.307 0.000 0.133) 3.310 2.232 ( -0.429 0.000 1.590) 1.647 2.239 ( -1.271 0.000 -0.922) 1.570 2.291 ( 0.602 0.000 -2.170) 2.252 2.302 ( -0.481 0.000 2.868) 2.908 2.396 ( 0.322 0.000 -0.779) 0.842 2.412 ( -0.051 0.000 1.752) 1.753 2.421 ( 0.991 0.000 -4.184) 4.299 2.434 ( -1.102 0.000 2.118) 2.387 2.537 ( 0.398 0.000 -4.374) 4.392 2.575 ( -2.946 0.000 4.255) 5.175 2.586 ( 0.349 0.000 1.110) 1.163 2.600 ( -0.688 0.000 -0.575) 0.897 2.632 ( 0.579 0.000 3.116) 3.170 2.643 ( -0.099 0.000 -4.343) 4.344 2.678 ( -0.069 0.000 7.540) 7.540 2.684 ( -1.198 0.000 -4.813) 4.960 2.772 ( -0.381 0.000 -3.506) 3.526 2.774 ( -0.900 0.000 3.666) 3.775 2.832 ( 0.601 0.000 -0.067) 0.605 2.849 ( -0.832 0.000 -0.054) 0.834 2.924 ( 1.681 0.000 0.238) 1.697 2.935 ( 1.841 0.000 -0.752) 1.989 2.989 ( 1.015 0.000 -0.198) 1.034 3.001 ( -0.653 0.000 0.475) 0.808 3.078 ( 0.942 0.000 -3.324) 3.455 3.104 ( -1.220 0.000 2.334) 2.634 3.157 ( -0.417 0.000 -1.926) 1.970 3.166 ( -0.710 0.000 1.053) 1.270 3.185 ( 1.239 0.000 0.876) 1.518 3.204 ( -0.095 0.000 -1.690) 1.692 3.227 ( 0.261 0.000 -0.232) 0.349 3.237 ( -0.939 0.000 2.311) 2.494 3.286 ( -0.144 0.000 -0.179) 0.230 3.295 ( -0.475 0.000 -0.679) 0.829 3.355 ( -0.948 0.000 4.149) 4.256 3.371 ( -1.296 0.000 -3.604) 3.830 3.423 ( -0.136 0.000 0.754) 0.766 3.430 ( -0.667 0.000 -1.697) 1.823 3.437 ( 1.241 0.000 -1.236) 1.752 3.447 ( 1.183 0.000 -0.138) 1.191 3.472 ( -1.456 0.000 1.308) 1.958 3.477 ( -2.604 0.000 2.046) 3.312 3.551 ( 0.106 0.000 -1.456) 1.460 3.570 ( -1.802 0.000 2.058) 2.735 3.637 ( 1.312 0.000 -1.317) 1.859 3.660 ( -1.119 0.000 -0.657) 1.297 3.750 ( -0.213 0.000 -3.318) 3.325 3.758 ( -0.658 0.000 3.557) 3.617 4.137 ( 6.423 0.000 5.765) 8.631 4.176 ( 5.691 0.000 -5.757) 8.095 4.239 ( -3.351 0.000 -8.371) 9.016 4.257 ( -1.952 0.000 8.324) 8.549 ======================= Grid point 78 (36/44) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -2.069 5.666 -7.458) 9.592 0.521 ( 2.069 5.666 7.458) 9.592 0.583 ( -0.157 7.010 -9.317) 11.661 0.583 ( 0.157 7.010 9.317) 11.661 0.817 ( 2.060 7.895 -5.196) 9.673 0.817 ( -2.060 7.895 5.196) 9.673 0.880 ( 0.059 -1.492 -2.377) 2.807 0.880 ( -0.059 -1.492 2.377) 2.807 0.989 ( -0.938 0.921 -3.287) 3.540 0.989 ( 0.938 0.921 3.287) 3.540 1.137 ( -2.420 -3.696 -0.532) 4.450 1.137 ( 2.420 -3.696 0.532) 4.450 1.227 ( -2.655 -0.139 -3.147) 4.120 1.227 ( 2.655 -0.139 3.147) 4.120 1.293 ( -0.491 -1.440 -4.788) 5.024 1.293 ( 0.491 -1.440 4.788) 5.024 1.364 ( 0.382 -1.451 -3.627) 3.925 1.364 ( -0.382 -1.451 3.627) 3.925 1.458 ( -0.123 -3.320 -1.859) 3.808 1.458 ( 0.123 -3.320 1.859) 3.808 1.521 ( -2.043 -1.453 -0.282) 2.523 1.521 ( 2.043 -1.453 0.282) 2.523 1.542 ( 1.516 -0.985 -1.680) 2.468 1.542 ( -1.516 -0.985 1.680) 2.468 1.589 ( -0.554 -5.070 -2.557) 5.705 1.589 ( 0.554 -5.070 2.557) 5.705 1.613 ( -1.224 -0.603 -1.875) 2.319 1.613 ( 1.224 -0.603 1.875) 2.319 1.735 ( -1.952 -0.327 -2.042) 2.844 1.735 ( 1.952 -0.327 2.042) 2.844 1.782 ( -2.577 -1.560 0.091) 3.014 1.782 ( 2.577 -1.560 -0.091) 3.014 1.834 ( -2.639 0.238 -0.433) 2.685 1.834 ( 2.639 0.238 0.433) 2.685 1.891 ( -0.549 -1.247 -1.166) 1.794 1.891 ( 0.549 -1.247 1.166) 1.794 2.035 ( 1.684 1.062 -3.656) 4.162 2.035 ( -1.684 1.062 3.656) 4.162 2.092 ( -1.961 -0.887 -0.534) 2.218 2.092 ( 1.961 -0.887 0.534) 2.218 2.163 ( 0.176 0.659 -1.541) 1.685 2.163 ( -0.176 0.659 1.541) 1.685 2.189 ( -1.630 -1.156 0.097) 2.000 2.189 ( 1.630 -1.156 -0.097) 2.000 2.258 ( -1.133 -1.933 -1.202) 2.543 2.258 ( 1.133 -1.933 1.202) 2.543 2.363 ( -1.543 2.227 -1.207) 2.966 2.363 ( 1.543 2.227 1.207) 2.966 2.417 ( -1.077 2.776 -0.361) 3.000 2.417 ( 1.077 2.776 0.361) 3.000 2.436 ( -0.197 -0.517 -1.554) 1.649 2.436 ( 0.197 -0.517 1.554) 1.649 2.566 ( -1.224 -0.636 -2.954) 3.261 2.566 ( 1.224 -0.636 2.954) 3.261 2.583 ( 0.707 0.372 -1.246) 1.480 2.583 ( -0.707 0.372 1.246) 1.480 2.633 ( 0.911 -1.683 -2.210) 2.924 2.633 ( -0.911 -1.683 2.210) 2.924 2.712 ( 0.661 -0.534 -0.986) 1.302 2.712 ( -0.661 -0.534 0.986) 1.302 2.771 ( -0.599 -0.813 -3.130) 3.289 2.771 ( 0.599 -0.813 3.130) 3.289 2.872 ( 0.268 0.794 -3.351) 3.454 2.872 ( -0.268 0.794 3.351) 3.454 2.949 ( 0.237 5.277 -2.104) 5.686 2.949 ( -0.237 5.277 2.104) 5.686 3.013 ( 0.274 2.290 -1.393) 2.694 3.013 ( -0.274 2.290 1.393) 2.694 3.125 ( -1.160 0.180 -2.323) 2.602 3.125 ( 1.160 0.180 2.323) 2.602 3.152 ( -0.155 -0.570 -2.020) 2.104 3.152 ( 0.155 -0.570 2.020) 2.104 3.213 ( -1.060 0.831 -2.426) 2.775 3.213 ( 1.060 0.831 2.426) 2.775 3.249 ( 0.753 0.348 -1.800) 1.982 3.249 ( -0.753 0.348 1.800) 1.982 3.304 ( 0.195 1.508 -2.719) 3.115 3.304 ( -0.195 1.508 2.719) 3.115 3.341 ( -0.720 -0.589 -3.077) 3.215 3.341 ( 0.720 -0.589 3.077) 3.215 3.448 ( 0.647 -1.378 -0.901) 1.769 3.448 ( -0.647 -1.378 0.901) 1.769 3.470 ( 0.265 1.277 -1.110) 1.712 3.470 ( -0.265 1.277 1.110) 1.712 3.566 ( 0.441 1.066 -1.994) 2.304 3.566 ( -0.441 1.066 1.994) 2.304 3.633 ( 0.094 -3.678 -4.717) 5.982 3.633 ( -0.094 -3.678 4.717) 5.982 3.659 ( -5.193 -1.426 -0.391) 5.399 3.659 ( 5.193 -1.426 0.391) 5.399 3.753 ( -4.528 1.892 -3.078) 5.792 3.753 ( 4.528 1.892 3.078) 5.792 3.890 ( 2.855 -0.871 -3.436) 4.551 3.890 ( -2.855 -0.871 3.436) 4.551 4.258 ( -0.153 -0.152 -5.659) 5.663 4.258 ( 0.153 -0.152 5.659) 5.663 ======================= Grid point 80 (37/44) ======================= q-point: ( 0.20 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.790 7.007 3.988) 8.101 0.528 ( -0.368 7.547 -5.330) 9.247 0.602 ( 5.044 2.840 4.831) 7.540 0.663 ( 5.918 4.397 -3.410) 8.124 0.802 ( -1.625 2.340 2.350) 3.693 0.859 ( -1.955 0.744 -0.052) 2.092 0.878 ( 1.078 3.379 -1.461) 3.837 0.944 ( 0.453 -2.239 -1.562) 2.768 1.031 ( 8.592 4.372 -6.586) 11.675 1.041 ( 5.385 0.984 3.116) 6.299 1.096 ( -2.891 -0.122 0.900) 3.030 1.155 ( -1.728 -1.893 -0.992) 2.748 1.186 ( 0.710 -3.687 1.507) 4.046 1.254 ( 0.863 -0.492 4.535) 4.643 1.316 ( 0.496 -2.980 -2.003) 3.625 1.331 ( 4.100 -1.476 2.566) 5.057 1.361 ( 0.139 1.464 0.737) 1.645 1.389 ( 0.550 -2.037 -2.752) 3.468 1.425 ( 0.226 -0.899 -0.409) 1.013 1.460 ( -2.237 -3.722 0.936) 4.442 1.492 ( -0.980 -2.560 -0.830) 2.864 1.509 ( 2.122 -0.766 -0.152) 2.261 1.553 ( 0.719 -2.094 2.354) 3.232 1.568 ( -0.238 -4.653 -0.954) 4.755 1.574 ( -0.742 -2.647 0.575) 2.809 1.602 ( 1.715 2.585 1.360) 3.387 1.629 ( 0.700 -0.145 -2.402) 2.506 1.631 ( 2.224 -3.498 -1.540) 4.422 1.716 ( 0.090 -1.261 -2.197) 2.535 1.742 ( -0.433 -2.027 -0.040) 2.073 1.783 ( 2.348 0.146 0.604) 2.428 1.791 ( 0.042 -2.537 1.949) 3.200 1.831 ( -1.291 -2.605 0.600) 2.968 1.847 ( 1.050 0.161 -1.102) 1.531 1.883 ( -0.649 -0.934 0.299) 1.176 1.969 ( 4.413 1.280 -1.433) 4.814 1.978 ( -3.647 -1.133 0.265) 3.828 2.029 ( -1.981 -0.425 1.000) 2.259 2.064 ( -0.408 2.751 -2.087) 3.477 2.103 ( -1.283 -1.065 1.130) 2.015 2.121 ( -3.277 0.346 -0.105) 3.296 2.156 ( -0.510 -0.185 -0.675) 0.866 2.168 ( -0.656 0.695 0.749) 1.214 2.208 ( -0.178 -0.944 0.862) 1.291 2.233 ( -0.975 -1.286 0.020) 1.614 2.287 ( 0.904 -0.951 0.891) 1.586 2.308 ( -2.740 1.972 -0.431) 3.404 2.364 ( -1.378 0.317 0.598) 1.535 2.396 ( -0.671 2.458 0.336) 2.570 2.429 ( -0.546 -1.513 -1.803) 2.416 2.434 ( 0.334 2.592 0.119) 2.616 2.440 ( 0.157 2.092 1.109) 2.373 2.539 ( -0.518 -0.669 -0.571) 1.021 2.564 ( -0.740 -0.988 0.171) 1.246 2.598 ( 0.789 -0.611 0.351) 1.058 2.610 ( 1.228 2.326 0.208) 2.639 2.629 ( 0.994 -1.196 0.764) 1.732 2.654 ( 0.065 0.402 -0.328) 0.523 2.697 ( -0.818 -0.101 -0.131) 0.835 2.725 ( -0.279 0.221 -0.794) 0.870 2.758 ( -0.345 -1.601 -2.606) 3.078 2.792 ( 2.473 -1.456 1.500) 3.238 2.828 ( -3.286 0.850 3.898) 5.169 2.861 ( -0.641 -0.118 -2.082) 2.181 2.933 ( -0.745 5.096 3.042) 5.981 2.948 ( -0.832 4.522 -1.277) 4.772 3.003 ( -0.222 1.484 0.034) 1.501 3.038 ( 1.293 2.837 -1.918) 3.660 3.072 ( -2.276 0.076 -1.502) 2.728 3.115 ( -1.709 -1.528 0.860) 2.449 3.135 ( 0.219 -0.676 1.593) 1.744 3.154 ( -0.106 -0.901 -0.752) 1.178 3.197 ( -1.150 1.141 -2.160) 2.700 3.226 ( -0.398 0.168 2.875) 2.907 3.241 ( -0.576 0.969 -0.102) 1.132 3.272 ( 0.584 -1.210 -0.410) 1.405 3.294 ( -0.843 2.216 -0.243) 2.383 3.313 ( -0.507 1.280 -2.008) 2.435 3.337 ( 0.313 -1.556 2.751) 3.176 3.360 ( 1.123 -0.625 0.952) 1.599 3.415 ( -2.108 -2.216 -2.130) 3.727 3.433 ( -2.316 -0.423 1.014) 2.564 3.457 ( -1.014 1.340 -1.109) 2.013 3.479 ( 1.321 1.656 -1.983) 2.901 3.497 ( -3.764 -1.551 0.490) 4.101 3.551 ( -1.999 0.963 3.017) 3.745 3.555 ( -0.287 -1.572 -0.863) 1.816 3.596 ( -1.527 -0.709 1.586) 2.313 3.661 ( -1.598 2.992 -2.407) 4.159 3.715 ( 1.947 0.655 0.359) 2.085 3.766 ( 1.942 1.038 -0.397) 2.237 3.777 ( -1.085 2.880 0.849) 3.193 3.964 ( 7.491 -2.008 4.278) 8.857 4.009 ( 7.158 -2.737 -4.490) 8.882 4.226 ( -1.256 -2.431 0.423) 2.769 4.268 ( -0.827 -1.633 -0.674) 1.950 ======================= Grid point 82 (38/44) ======================= q-point: ( 0.40 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 2.777 2.930 0.719) 4.100 0.556 ( 2.162 3.221 -2.176) 4.448 0.712 ( 3.845 1.241 3.856) 5.585 0.748 ( -1.793 3.477 2.099) 4.440 0.807 ( 5.937 2.556 -4.665) 7.972 0.811 ( -0.335 2.249 -2.226) 3.182 0.879 ( -4.561 -2.646 1.484) 5.478 0.899 ( -0.519 2.749 -0.214) 2.806 1.018 ( -0.730 2.306 1.094) 2.654 1.114 ( -6.082 3.175 -0.189) 6.863 1.134 ( 1.874 -3.466 -3.352) 5.173 1.161 ( -0.619 -3.528 4.094) 5.440 1.206 ( 5.289 -1.559 -1.346) 5.676 1.279 ( -1.674 -1.938 3.739) 4.532 1.319 ( 3.816 -0.441 -2.018) 4.339 1.352 ( 1.079 -0.890 0.262) 1.423 1.410 ( -1.083 -3.971 -3.780) 5.589 1.421 ( -1.334 -5.513 2.765) 6.310 1.451 ( 4.503 -0.922 -0.733) 4.654 1.463 ( 3.151 -1.346 -2.018) 3.976 1.492 ( 1.966 -1.080 -2.636) 3.462 1.535 ( 0.784 -2.577 5.292) 5.938 1.557 ( 0.234 -2.652 -1.438) 3.026 1.595 ( 2.055 -0.274 -3.021) 3.664 1.605 ( 2.099 -1.425 3.116) 4.018 1.647 ( 2.193 -0.360 4.105) 4.668 1.657 ( 1.667 3.221 -4.259) 5.594 1.674 ( 0.464 -1.594 2.715) 3.182 1.711 ( -1.285 0.365 2.969) 3.256 1.726 ( -2.420 -0.494 -1.919) 3.128 1.763 ( -1.137 -1.112 -0.966) 1.861 1.809 ( -0.418 -0.421 -3.794) 3.840 1.819 ( 0.276 1.081 -1.211) 1.647 1.859 ( 1.917 -2.736 2.245) 4.025 1.869 ( 1.123 -1.552 2.225) 2.936 1.919 ( -3.187 1.925 0.829) 3.814 1.993 ( -1.857 -0.973 -2.669) 3.394 2.014 ( -4.469 -3.420 -0.459) 5.647 2.031 ( 1.311 0.369 -0.876) 1.619 2.054 ( 0.158 0.191 0.618) 0.666 2.098 ( -0.115 2.245 -0.882) 2.415 2.128 ( -3.150 0.676 1.685) 3.636 2.154 ( 0.522 0.588 -1.407) 1.612 2.182 ( -1.806 -0.181 1.730) 2.508 2.229 ( 0.656 -0.509 -0.181) 0.850 2.252 ( -1.641 0.198 -0.289) 1.678 2.317 ( 1.075 0.862 1.767) 2.240 2.336 ( -1.003 0.916 -0.941) 1.652 2.392 ( 0.315 0.523 0.192) 0.640 2.410 ( -1.205 -0.841 -0.576) 1.578 2.436 ( 0.062 2.759 -0.533) 2.811 2.439 ( -0.208 2.062 0.675) 2.179 2.542 ( 0.749 -0.393 0.206) 0.870 2.558 ( -0.266 -1.027 -0.462) 1.157 2.593 ( -0.452 0.239 0.350) 0.620 2.610 ( -1.219 1.220 1.036) 2.012 2.648 ( 0.454 0.896 -0.421) 1.089 2.651 ( -0.040 0.867 -0.570) 1.038 2.691 ( 0.414 1.296 -1.248) 1.847 2.709 ( -1.162 1.610 -0.300) 2.008 2.753 ( 0.282 0.003 2.308) 2.325 2.772 ( -1.374 1.927 0.380) 2.397 2.859 ( 2.551 -2.150 -0.525) 3.377 2.879 ( 1.489 -2.665 0.241) 3.063 2.925 ( 0.093 3.397 1.417) 3.682 2.929 ( -0.593 4.078 0.109) 4.122 2.991 ( -0.665 -1.344 -2.169) 2.637 3.015 ( -2.335 1.275 0.043) 2.661 3.076 ( 1.073 0.324 -2.307) 2.565 3.092 ( -0.735 -1.244 2.108) 2.556 3.146 ( 0.495 -1.237 3.555) 3.796 3.151 ( -0.281 -1.020 -3.487) 3.644 3.177 ( 0.323 0.474 -0.779) 0.968 3.203 ( -1.515 -0.057 0.498) 1.596 3.244 ( 0.624 -0.249 1.882) 1.998 3.262 ( -1.061 -0.663 -1.616) 2.044 3.286 ( 0.154 1.544 0.335) 1.587 3.297 ( -0.698 1.103 -1.532) 2.013 3.330 ( 0.011 -1.452 4.544) 4.770 3.360 ( -2.681 -1.330 -3.286) 4.445 3.380 ( 0.736 -1.452 0.010) 1.628 3.398 ( -1.107 -2.261 0.185) 2.524 3.443 ( -0.147 1.247 -0.556) 1.373 3.454 ( -1.030 0.962 0.241) 1.430 3.513 ( 1.207 2.485 -2.958) 4.047 3.530 ( -0.599 1.788 2.673) 3.272 3.574 ( 1.356 0.984 2.532) 3.036 3.591 ( 0.455 -1.501 -0.243) 1.587 3.642 ( 0.569 4.460 -1.223) 4.660 3.698 ( -3.264 4.502 -1.117) 5.672 3.761 ( 0.641 1.583 1.243) 2.112 3.780 ( -0.692 1.748 -0.701) 2.006 4.105 ( 5.883 -3.161 4.881) 8.272 4.141 ( 5.418 -3.800 -5.647) 8.700 4.194 ( -2.525 -3.771 -1.743) 4.861 4.228 ( -2.999 -3.070 2.438) 4.935 ======================= Grid point 86 (39/44) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -1.006 6.688 -4.047) 7.881 0.652 ( 1.006 6.688 4.047) 7.881 0.749 ( 1.717 9.130 -6.428) 11.297 0.749 ( -1.717 9.130 6.428) 11.297 0.846 ( -0.434 -1.181 -0.464) 1.341 0.846 ( 0.434 -1.181 0.464) 1.341 0.934 ( 0.417 3.249 -1.682) 3.683 0.934 ( -0.417 3.249 1.682) 3.683 1.033 ( -0.987 -2.688 -2.204) 3.613 1.033 ( 0.987 -2.688 2.204) 3.613 1.067 ( 1.717 1.882 -2.576) 3.623 1.067 ( -1.717 1.882 2.576) 3.623 1.187 ( -0.470 -2.586 -2.199) 3.427 1.187 ( 0.470 -2.586 2.199) 3.427 1.261 ( -0.893 -3.997 -2.529) 4.813 1.261 ( 0.893 -3.997 2.529) 4.813 1.352 ( 0.408 -4.446 -4.352) 6.235 1.352 ( -0.408 -4.446 4.352) 6.235 1.381 ( -1.035 2.771 -2.037) 3.591 1.381 ( 1.035 2.771 2.037) 3.591 1.459 ( -0.062 -2.405 -2.330) 3.350 1.459 ( 0.062 -2.405 2.330) 3.350 1.496 ( 1.349 -2.220 -0.926) 2.758 1.496 ( -1.349 -2.220 0.926) 2.758 1.573 ( 1.002 0.276 -1.940) 2.201 1.573 ( -1.002 0.276 1.940) 2.201 1.632 ( 1.580 1.821 -3.172) 3.984 1.632 ( -1.580 1.821 3.172) 3.984 1.713 ( -1.866 -1.741 -0.754) 2.662 1.713 ( 1.866 -1.741 0.754) 2.662 1.731 ( 0.661 -2.298 -1.135) 2.647 1.731 ( -0.661 -2.298 1.135) 2.647 1.855 ( -0.980 1.587 -1.396) 2.330 1.855 ( 0.980 1.587 1.396) 2.330 1.887 ( -0.446 0.438 -2.289) 2.373 1.887 ( 0.446 0.438 2.289) 2.373 2.007 ( 1.908 -5.279 -1.598) 5.836 2.007 ( -1.908 -5.279 1.598) 5.836 2.072 ( -1.018 -0.290 -1.717) 2.017 2.072 ( 1.018 -0.290 1.717) 2.017 2.147 ( -0.647 -0.681 -0.010) 0.940 2.147 ( 0.647 -0.681 0.010) 0.940 2.178 ( 0.410 -1.593 -2.125) 2.688 2.178 ( -0.410 -1.593 2.125) 2.688 2.249 ( -0.927 1.291 -1.346) 2.083 2.249 ( 0.927 1.291 1.346) 2.083 2.338 ( 0.143 -2.627 -2.544) 3.660 2.338 ( -0.143 -2.627 2.544) 3.660 2.434 ( -0.136 1.417 -1.351) 1.963 2.434 ( 0.136 1.417 1.351) 1.963 2.493 ( 0.160 0.770 -2.071) 2.215 2.493 ( -0.160 0.770 2.071) 2.215 2.530 ( 0.570 -1.165 -1.277) 1.820 2.530 ( -0.570 -1.165 1.277) 1.820 2.606 ( -0.563 1.150 -0.078) 1.283 2.606 ( 0.563 1.150 0.078) 1.283 2.628 ( -1.200 1.685 -1.546) 2.583 2.628 ( 1.200 1.685 1.546) 2.583 2.714 ( -0.429 0.469 -1.215) 1.371 2.714 ( 0.429 0.469 1.215) 1.371 2.768 ( -0.594 0.348 -3.276) 3.348 2.768 ( 0.594 0.348 3.276) 3.348 2.891 ( 0.612 1.665 -1.031) 2.052 2.891 ( -0.612 1.665 1.031) 2.052 3.001 ( -0.777 -0.916 -4.173) 4.342 3.001 ( 0.777 -0.916 4.173) 4.342 3.068 ( 0.125 3.056 -2.277) 3.813 3.068 ( -0.125 3.056 2.277) 3.813 3.128 ( -1.495 -1.189 -3.014) 3.569 3.128 ( 1.495 -1.189 3.014) 3.569 3.160 ( -0.489 1.824 -3.037) 3.576 3.160 ( 0.489 1.824 3.037) 3.576 3.223 ( -0.673 0.521 -4.519) 4.599 3.223 ( 0.673 0.521 4.519) 4.599 3.263 ( -0.539 1.057 -1.549) 1.952 3.263 ( 0.539 1.057 1.549) 1.952 3.310 ( -0.866 1.210 -3.104) 3.442 3.310 ( 0.866 1.210 3.104) 3.442 3.361 ( -1.302 0.421 -1.403) 1.960 3.361 ( 1.302 0.421 1.403) 1.960 3.420 ( -2.044 -0.576 -0.201) 2.133 3.420 ( 2.044 -0.576 0.201) 2.133 3.489 ( -0.236 -0.290 -1.138) 1.198 3.489 ( 0.236 -0.290 1.138) 1.198 3.539 ( 0.547 -2.756 -4.688) 5.466 3.539 ( -0.547 -2.756 4.688) 5.466 3.573 ( 1.294 -1.658 -4.053) 4.566 3.573 ( -1.294 -1.658 4.053) 4.566 3.647 ( -2.504 -0.306 0.134) 2.527 3.647 ( 2.504 -0.306 -0.134) 2.527 3.829 ( -0.778 3.670 -2.482) 4.499 3.829 ( 0.778 3.670 2.482) 4.499 3.875 ( 1.320 0.718 -2.410) 2.840 3.875 ( -1.320 0.718 2.410) 2.840 4.225 ( -0.180 -3.039 -4.892) 5.762 4.225 ( 0.180 -3.039 4.892) 5.762 ======================= Grid point 88 (40/44) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -0.756 5.615 -0.263) 5.672 0.678 ( -0.034 4.143 1.975) 4.590 0.704 ( -0.819 9.089 2.831) 9.555 0.776 ( 2.445 5.941 -3.278) 7.212 0.855 ( 0.410 2.794 1.697) 3.294 0.875 ( 2.099 2.569 -2.946) 4.436 0.908 ( -2.256 -0.752 -0.494) 2.429 0.947 ( 1.023 3.103 -0.935) 3.399 1.050 ( 1.284 -2.070 -0.674) 2.528 1.065 ( -0.251 -1.042 1.392) 1.757 1.082 ( 2.202 -2.678 0.220) 3.474 1.121 ( 2.613 1.865 -0.393) 3.234 1.164 ( 1.197 0.247 -1.554) 1.977 1.205 ( 2.589 -4.258 -1.371) 5.168 1.266 ( -3.960 -2.448 1.256) 4.822 1.296 ( 1.871 -5.352 1.859) 5.966 1.313 ( 0.171 -2.813 3.372) 4.394 1.349 ( 2.138 -7.553 -2.059) 8.115 1.390 ( -0.584 -0.027 -0.692) 0.906 1.413 ( -0.832 2.106 -0.985) 2.469 1.458 ( 1.865 0.384 -2.302) 2.988 1.466 ( -0.227 -2.843 1.331) 3.147 1.485 ( 0.986 -2.176 2.094) 3.176 1.519 ( 0.876 -0.260 2.010) 2.208 1.527 ( -0.230 -0.782 0.247) 0.852 1.582 ( 0.520 -1.470 -0.528) 1.646 1.649 ( 1.002 1.443 2.651) 3.180 1.669 ( 2.518 -0.088 -2.361) 3.453 1.688 ( 1.069 1.625 -1.965) 2.765 1.725 ( 0.628 -1.672 -0.371) 1.824 1.726 ( 0.113 -2.836 -0.087) 2.840 1.766 ( 0.793 -0.110 -0.059) 0.803 1.836 ( 0.323 1.800 1.324) 2.258 1.863 ( -0.960 1.031 -2.617) 2.972 1.898 ( 2.592 2.851 1.505) 4.137 1.943 ( 1.565 -1.933 -0.710) 2.587 1.970 ( -0.307 -1.945 0.828) 2.136 2.002 ( -3.216 -2.755 -0.737) 4.299 2.046 ( -0.241 -3.465 -1.544) 3.801 2.088 ( 0.157 -0.674 0.694) 0.980 2.129 ( -1.781 0.478 -0.201) 1.855 2.143 ( 0.056 -0.210 0.335) 0.399 2.184 ( 0.466 -0.604 1.559) 1.735 2.193 ( 0.289 -1.363 -1.018) 1.725 2.225 ( -1.367 0.602 -0.476) 1.568 2.269 ( 1.319 -0.703 1.436) 2.073 2.309 ( -2.703 -1.109 0.458) 2.958 2.334 ( -0.384 -1.560 0.556) 1.700 2.417 ( -1.733 1.810 0.292) 2.522 2.434 ( -0.136 0.532 -1.289) 1.401 2.491 ( 0.222 0.532 0.442) 0.726 2.499 ( -0.279 1.969 0.275) 2.007 2.519 ( 0.249 0.461 1.184) 1.295 2.572 ( 1.367 -0.744 -0.648) 1.686 2.583 ( 0.407 0.974 -0.422) 1.137 2.618 ( 0.727 1.225 -0.642) 1.562 2.645 ( 0.261 0.579 1.085) 1.257 2.654 ( 1.837 0.141 -1.220) 2.209 2.697 ( -0.544 -0.558 -0.815) 1.128 2.719 ( 0.327 -0.116 -2.089) 2.117 2.754 ( -0.332 1.826 0.374) 1.893 2.796 ( 2.069 0.830 1.160) 2.513 2.859 ( -2.193 1.520 2.291) 3.517 2.879 ( -1.505 2.530 0.009) 2.943 2.971 ( -1.875 -2.557 -4.537) 5.536 2.999 ( -0.882 0.226 3.910) 4.014 3.036 ( -3.202 3.003 0.568) 4.426 3.058 ( -1.466 -1.149 0.090) 1.865 3.095 ( -0.301 1.696 -0.547) 1.807 3.119 ( -2.417 1.993 0.297) 3.147 3.144 ( -0.395 0.066 -1.558) 1.609 3.156 ( -0.400 0.818 2.805) 2.950 3.193 ( -2.130 -0.822 0.323) 2.306 3.224 ( -1.274 -0.888 0.520) 1.638 3.254 ( -0.698 0.987 -0.695) 1.395 3.261 ( -0.491 0.758 -0.074) 0.906 3.277 ( -0.066 -0.202 -0.235) 0.317 3.337 ( -0.888 0.702 -1.961) 2.264 3.362 ( 1.288 0.906 -0.020) 1.575 3.366 ( -2.071 0.998 -1.123) 2.559 3.378 ( -0.362 -1.603 0.990) 1.919 3.422 ( -2.768 1.138 0.890) 3.122 3.460 ( -1.921 -1.807 -0.154) 2.642 3.476 ( -0.419 -0.073 0.636) 0.765 3.510 ( 1.635 -0.304 1.050) 1.967 3.529 ( 0.716 0.730 -0.527) 1.151 3.549 ( -1.776 -3.449 -1.817) 4.284 3.574 ( -0.039 0.018 0.740) 0.741 3.689 ( 3.029 1.486 -1.739) 3.795 3.729 ( 3.493 -0.305 1.347) 3.756 3.839 ( 0.867 4.781 -1.526) 5.093 3.867 ( 1.190 6.234 2.560) 6.843 3.928 ( 6.113 -0.857 2.079) 6.514 3.944 ( 4.962 -3.367 -2.890) 6.657 4.165 ( -3.976 -3.740 0.011) 5.459 4.205 ( -2.600 -4.563 -0.251) 5.258 ======================= Grid point 90 (41/44) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -0.150 4.158 1.818) 4.540 0.638 ( -1.546 4.992 -1.143) 5.349 0.752 ( 3.166 2.220 1.445) 4.127 0.813 ( -1.887 0.653 0.260) 2.014 0.865 ( 1.350 3.504 -0.855) 3.851 0.871 ( 1.032 4.684 -0.951) 4.890 0.914 ( 1.281 5.883 -3.300) 6.866 0.974 ( -1.851 4.311 3.305) 5.739 1.031 ( 2.423 -0.496 0.464) 2.517 1.080 ( 0.792 -1.719 -4.628) 5.000 1.098 ( -0.104 -2.358 2.906) 3.744 1.142 ( -4.759 0.034 0.737) 4.816 1.176 ( 2.092 -0.662 -2.624) 3.421 1.216 ( -0.363 -1.962 3.156) 3.734 1.276 ( 2.047 -6.945 -2.777) 7.755 1.290 ( -1.069 -6.727 -1.112) 6.902 1.320 ( 1.066 -6.603 0.911) 6.750 1.356 ( -0.732 -4.158 0.838) 4.304 1.370 ( -0.560 -2.584 1.506) 3.042 1.392 ( -1.945 0.448 0.541) 2.068 1.450 ( 0.339 -5.102 2.234) 5.580 1.469 ( -1.281 -3.025 -1.399) 3.571 1.540 ( 3.714 -1.238 -1.517) 4.198 1.560 ( 1.750 -2.138 1.348) 3.074 1.602 ( 3.556 1.399 -1.182) 4.000 1.616 ( 3.491 -0.374 1.106) 3.681 1.672 ( 0.601 -0.530 0.579) 0.989 1.693 ( -2.662 -0.684 0.724) 2.842 1.717 ( 1.971 -0.102 -1.822) 2.687 1.748 ( 2.472 3.291 1.070) 4.253 1.771 ( 2.881 -1.721 -0.653) 3.419 1.794 ( 3.642 1.484 -2.303) 4.557 1.826 ( -0.774 2.692 -3.526) 4.503 1.861 ( -2.883 2.082 2.335) 4.254 1.884 ( 0.148 1.401 2.265) 2.668 1.957 ( 0.657 0.612 2.606) 2.756 1.967 ( -0.032 -1.186 -0.359) 1.240 1.996 ( -2.022 1.586 -1.340) 2.898 2.016 ( -0.390 -0.085 -1.843) 1.886 2.063 ( -1.965 0.130 1.030) 2.222 2.108 ( 0.838 -0.990 -0.530) 1.401 2.153 ( 1.152 0.124 0.056) 1.160 2.160 ( -3.531 -0.038 0.434) 3.558 2.188 ( -0.646 0.455 0.396) 0.884 2.211 ( 0.125 -0.993 -1.018) 1.427 2.236 ( -2.846 -1.378 -0.017) 3.162 2.310 ( 1.797 -0.608 0.805) 2.061 2.328 ( -0.232 -0.532 0.991) 1.149 2.387 ( -0.276 0.254 -0.368) 0.526 2.415 ( -1.941 -0.170 -0.643) 2.052 2.485 ( -0.188 1.523 -0.584) 1.642 2.490 ( -0.462 1.328 1.140) 1.810 2.545 ( 1.994 1.219 0.326) 2.360 2.575 ( -0.456 1.582 -0.714) 1.795 2.599 ( 0.844 1.177 -0.373) 1.496 2.623 ( -1.328 0.506 1.479) 2.052 2.644 ( 0.515 -0.840 -0.530) 1.119 2.654 ( -0.995 0.167 -0.842) 1.314 2.717 ( 0.830 -0.995 0.210) 1.312 2.734 ( -0.637 -0.036 -1.475) 1.607 2.761 ( 3.192 2.380 -0.808) 4.063 2.813 ( -1.844 1.797 1.205) 2.843 2.857 ( 2.186 1.089 0.587) 2.512 2.863 ( 0.256 2.373 2.276) 3.298 2.944 ( 0.028 -2.649 -4.211) 4.975 2.973 ( -1.249 1.388 0.648) 1.976 2.977 ( -1.676 -0.558 1.983) 2.655 3.014 ( -3.316 -1.559 1.002) 3.799 3.075 ( -0.477 0.383 -0.162) 0.632 3.088 ( -0.983 0.470 -0.581) 1.235 3.142 ( 0.078 0.577 0.183) 0.610 3.146 ( -0.451 -0.089 1.490) 1.559 3.169 ( -0.301 -1.454 -0.084) 1.487 3.181 ( -1.680 -2.160 -0.751) 2.838 3.242 ( 0.077 1.762 -1.054) 2.054 3.252 ( -0.618 1.310 0.023) 1.449 3.296 ( 1.284 -0.275 2.457) 2.785 3.320 ( -0.504 0.749 -1.919) 2.121 3.333 ( -0.756 0.187 -2.644) 2.756 3.359 ( -2.299 1.268 1.467) 3.008 3.374 ( 0.232 0.126 0.471) 0.539 3.378 ( -0.353 0.323 0.259) 0.544 3.445 ( 0.492 -1.207 -0.688) 1.474 3.466 ( -1.109 0.285 0.828) 1.414 3.512 ( -0.194 -1.715 0.003) 1.726 3.517 ( -0.839 -2.849 -0.637) 3.037 3.580 ( 2.298 1.444 1.769) 3.239 3.600 ( 0.747 1.141 -2.197) 2.586 3.746 ( 4.031 5.264 1.223) 6.742 3.784 ( 2.695 2.175 1.232) 3.676 3.832 ( -2.125 4.428 -2.902) 5.705 3.849 ( -3.566 7.348 1.473) 8.300 4.030 ( 3.388 -4.055 -1.262) 5.433 4.040 ( 3.253 -5.372 0.087) 6.281 4.111 ( -0.625 -4.892 2.028) 5.333 4.145 ( -2.878 -5.311 -1.245) 6.167 ======================= Grid point 94 (42/44) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.000 0.000 0.000) 0.000 0.728 ( -0.000 0.000 0.000) 0.000 0.823 ( -0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 -0.000 0.000) 0.000 0.910 ( 0.000 0.000 -0.000) 0.000 0.931 ( -0.000 -0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.065 ( -0.000 -0.000 -0.000) 0.000 1.065 ( 0.000 -0.000 0.000) 0.000 1.185 ( -0.000 -0.000 0.000) 0.000 1.185 ( -0.000 0.000 0.000) 0.000 1.198 ( 0.000 -0.000 -0.000) 0.000 1.198 ( 0.000 0.000 -0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.288 ( -0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 -0.000) 0.000 1.413 ( -0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 -0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.483 ( -0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.634 ( -0.000 -0.000 0.000) 0.000 1.634 ( -0.000 0.000 0.000) 0.000 1.700 ( -0.000 -0.000 -0.000) 0.000 1.700 ( 0.000 -0.000 0.000) 0.000 1.706 ( -0.000 0.000 -0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.873 ( -0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 -0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.879 ( -0.000 -0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.940 ( -0.000 -0.000 0.000) 0.000 2.067 ( -0.000 0.000 0.000) 0.000 2.067 ( -0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 -0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.153 ( -0.000 -0.000 -0.000) 0.000 2.153 ( -0.000 -0.000 0.000) 0.000 2.276 ( -0.000 0.000 0.000) 0.000 2.276 ( 0.000 -0.000 0.000) 0.000 2.299 ( -0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( -0.000 0.000 0.000) 0.000 2.477 ( -0.000 0.000 -0.000) 0.000 2.477 ( -0.000 0.000 0.000) 0.000 2.520 ( -0.000 0.000 0.000) 0.000 2.520 ( -0.000 0.000 0.000) 0.000 2.632 ( -0.000 0.000 -0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.645 ( -0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 -0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.927 ( -0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.964 ( -0.000 -0.000 -0.000) 0.000 2.964 ( 0.000 -0.000 0.000) 0.000 3.087 ( -0.000 0.000 0.000) 0.000 3.087 ( -0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.131 ( -0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.165 ( -0.000 0.000 0.000) 0.000 3.243 ( 0.000 -0.000 0.000) 0.000 3.243 ( -0.000 0.000 0.000) 0.000 3.271 ( -0.000 0.000 -0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 -0.000 -0.000) 0.000 3.348 ( -0.000 -0.000 0.000) 0.000 3.350 ( 0.000 0.000 -0.000) 0.000 3.350 ( -0.000 0.000 0.000) 0.000 3.413 ( -0.000 0.000 -0.000) 0.000 3.413 ( -0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 -0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 -0.000) 0.000 3.559 ( -0.000 0.000 0.000) 0.000 3.643 ( -0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.840 ( -0.000 0.000 0.000) 0.000 3.921 ( -0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 4.181 ( -0.000 0.000 0.000) 0.000 4.181 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 98 (43/44) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -1.440 -1.385 1.753) 2.658 0.706 ( -1.440 1.385 1.753) 2.658 0.827 ( -0.741 -1.642 -2.152) 2.806 0.827 ( -0.741 1.642 -2.152) 2.806 0.891 ( -0.152 -3.489 1.110) 3.664 0.891 ( -0.152 3.489 1.110) 3.664 0.970 ( 3.412 -4.460 -1.017) 5.707 0.970 ( 3.412 4.460 -1.017) 5.707 1.028 ( 3.309 -2.335 -2.035) 4.532 1.028 ( 3.309 2.335 -2.035) 4.532 1.078 ( -1.330 -1.990 2.194) 3.247 1.078 ( -1.330 1.990 2.194) 3.247 1.188 ( -0.309 -1.705 0.931) 1.967 1.188 ( -0.309 1.705 0.931) 1.967 1.215 ( 2.240 -2.131 -1.765) 3.560 1.215 ( 2.240 2.131 -1.765) 3.560 1.262 ( -1.075 -0.668 -0.120) 1.272 1.262 ( -1.075 0.668 -0.120) 1.272 1.394 ( -2.799 -1.670 0.948) 3.395 1.394 ( -2.799 1.670 0.948) 3.395 1.471 ( 1.690 -2.013 0.513) 2.678 1.471 ( 1.690 2.013 0.513) 2.678 1.495 ( -0.691 -1.088 -0.385) 1.345 1.495 ( -0.691 1.088 -0.385) 1.345 1.554 ( 0.167 -1.871 2.040) 2.773 1.554 ( 0.167 1.871 2.040) 2.773 1.665 ( 1.208 -2.232 0.041) 2.539 1.665 ( 1.208 2.232 0.041) 2.539 1.698 ( 1.168 -1.137 -2.466) 2.956 1.698 ( 1.168 1.137 -2.466) 2.956 1.748 ( 2.936 -3.124 0.637) 4.335 1.748 ( 2.936 3.124 0.637) 4.335 1.879 ( 0.251 -2.661 0.231) 2.683 1.879 ( 0.251 2.661 0.231) 2.683 1.914 ( 1.715 -2.580 -0.690) 3.174 1.914 ( 1.715 2.580 -0.690) 3.174 1.937 ( 1.189 -1.669 -1.440) 2.505 1.937 ( 1.189 1.669 -1.440) 2.505 2.049 ( -1.177 -2.570 0.734) 2.920 2.049 ( -1.177 2.570 0.734) 2.920 2.153 ( -0.231 -1.312 0.757) 1.532 2.153 ( -0.231 1.312 0.757) 1.532 2.159 ( 0.508 -1.568 0.038) 1.649 2.159 ( 0.508 1.568 0.038) 1.649 2.248 ( -2.090 -1.723 0.341) 2.730 2.248 ( -2.090 1.723 0.341) 2.730 2.308 ( 0.534 -0.999 0.580) 1.273 2.308 ( 0.534 0.999 0.580) 1.273 2.445 ( -1.354 -0.689 -0.722) 1.682 2.445 ( -1.354 0.689 -0.722) 1.682 2.493 ( 0.878 -0.657 0.446) 1.183 2.493 ( 0.878 0.657 0.446) 1.183 2.537 ( 1.532 -0.882 -0.342) 1.800 2.537 ( 1.532 0.882 -0.342) 1.800 2.635 ( -0.075 -1.462 1.708) 2.250 2.635 ( -0.075 1.462 1.708) 2.250 2.647 ( 0.413 -0.909 -2.275) 2.484 2.647 ( 0.413 0.909 -2.275) 2.484 2.705 ( -0.784 -1.594 -0.245) 1.793 2.705 ( -0.784 1.594 -0.245) 1.793 2.794 ( 1.378 -1.466 0.121) 2.016 2.794 ( 1.378 1.466 0.121) 2.016 2.899 ( -1.910 -2.799 -1.306) 3.632 2.899 ( -1.910 2.799 -1.306) 3.632 2.953 ( -1.214 -3.167 1.544) 3.727 2.953 ( -1.214 3.167 1.544) 3.727 3.063 ( -2.376 -0.734 2.034) 3.213 3.063 ( -2.376 0.734 2.034) 3.213 3.120 ( -1.346 -0.365 -0.071) 1.396 3.120 ( -1.346 0.365 -0.071) 1.396 3.146 ( -1.656 -1.090 0.145) 1.988 3.146 ( -1.656 1.090 0.145) 1.988 3.204 ( -2.400 -1.092 -1.040) 2.835 3.204 ( -2.400 1.092 -1.040) 2.835 3.275 ( 0.042 -0.263 -1.279) 1.307 3.275 ( 0.042 0.263 -1.279) 1.307 3.314 ( -0.820 -2.788 1.254) 3.165 3.314 ( -0.820 2.788 1.254) 3.165 3.369 ( 0.237 -0.882 0.001) 0.913 3.369 ( 0.237 0.882 0.001) 0.913 3.396 ( -1.730 -2.574 -0.050) 3.102 3.396 ( -1.730 2.574 -0.050) 3.102 3.471 ( -1.253 -1.864 0.363) 2.275 3.471 ( -1.253 1.864 0.363) 2.275 3.493 ( -0.288 -1.020 0.234) 1.085 3.493 ( -0.288 1.020 0.234) 1.085 3.561 ( 1.657 -1.224 -1.755) 2.706 3.561 ( 1.657 1.224 -1.755) 2.706 3.717 ( 4.523 -1.033 0.196) 4.644 3.717 ( 4.523 1.033 0.196) 4.644 3.887 ( 3.023 -1.807 0.247) 3.530 3.887 ( 3.023 1.807 0.247) 3.530 3.954 ( 3.515 -0.847 0.479) 3.647 3.954 ( 3.515 0.847 0.479) 3.647 4.124 ( -5.095 -1.716 -0.384) 5.390 4.124 ( -5.095 1.716 -0.384) 5.390 ======================= Grid point 102 (44/44) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -0.276 -1.053 0.913) 1.421 0.688 ( -0.276 1.053 0.913) 1.421 0.793 ( -1.471 -2.111 -0.442) 2.611 0.793 ( -1.471 2.111 -0.442) 2.611 0.924 ( 2.531 -1.809 -0.528) 3.156 0.924 ( 2.531 1.809 -0.528) 3.156 1.008 ( -2.973 -1.139 0.923) 3.315 1.008 ( -2.973 1.139 0.923) 3.315 1.055 ( 3.522 -0.672 -0.929) 3.704 1.055 ( 3.522 0.672 -0.929) 3.704 1.109 ( 2.487 -4.534 -2.012) 5.549 1.109 ( 2.487 4.534 -2.012) 5.549 1.153 ( -1.177 -3.935 2.288) 4.701 1.153 ( -1.177 3.935 2.288) 4.701 1.219 ( -2.015 -0.778 -1.823) 2.827 1.219 ( -2.015 0.778 -1.823) 2.827 1.283 ( 1.375 -4.575 0.729) 4.832 1.283 ( 1.375 4.575 0.729) 4.832 1.326 ( -2.977 -3.903 1.218) 5.057 1.326 ( -2.977 3.903 1.218) 5.057 1.450 ( -0.853 -1.704 -0.264) 1.924 1.450 ( -0.853 1.704 -0.264) 1.924 1.516 ( 0.939 -1.335 0.178) 1.642 1.516 ( 0.939 1.335 0.178) 1.642 1.614 ( 3.484 -1.014 1.474) 3.916 1.614 ( 3.484 1.014 1.474) 3.916 1.678 ( -1.575 -1.230 -0.150) 2.003 1.678 ( -1.575 1.230 -0.150) 2.003 1.728 ( 3.080 -1.581 -0.983) 3.599 1.728 ( 3.080 1.581 -0.983) 3.599 1.820 ( 2.897 -2.101 -0.935) 3.699 1.820 ( 2.897 2.101 -0.935) 3.699 1.869 ( -0.689 -2.015 -3.506) 4.103 1.869 ( -0.689 2.015 -3.506) 4.103 1.913 ( -1.041 -2.918 3.593) 4.744 1.913 ( -1.041 2.918 3.593) 4.744 1.996 ( 3.377 -2.279 1.196) 4.246 1.996 ( 3.377 2.279 1.196) 4.246 2.050 ( 0.446 -3.758 -1.630) 4.120 2.050 ( 0.446 3.758 -1.630) 4.120 2.113 ( -2.643 -3.646 -1.051) 4.624 2.113 ( -2.643 3.646 -1.051) 4.624 2.168 ( 0.602 -1.214 2.627) 2.956 2.168 ( 0.602 1.214 2.627) 2.956 2.216 ( -1.413 -1.189 -0.873) 2.042 2.216 ( -1.413 1.189 -0.873) 2.042 2.317 ( 0.444 -0.660 0.662) 1.035 2.317 ( 0.444 0.660 0.662) 1.035 2.402 ( -2.271 -1.126 -0.487) 2.581 2.402 ( -2.271 1.126 -0.487) 2.581 2.499 ( -0.128 -0.279 0.428) 0.527 2.499 ( -0.128 0.279 0.428) 0.527 2.569 ( 1.315 -1.165 -0.809) 1.934 2.569 ( 1.315 1.165 -0.809) 1.934 2.619 ( -0.984 -0.267 0.064) 1.022 2.619 ( -0.984 0.267 0.064) 1.022 2.659 ( 0.403 -1.341 0.570) 1.512 2.659 ( 0.403 1.341 0.570) 1.512 2.711 ( 0.640 -1.319 -1.099) 1.833 2.711 ( 0.640 1.319 -1.099) 1.833 2.815 ( 0.601 -2.364 -1.147) 2.695 2.815 ( 0.601 2.364 -1.147) 2.695 2.887 ( 0.914 -1.630 1.306) 2.280 2.887 ( 0.914 1.630 1.306) 2.280 2.926 ( -0.981 -2.165 1.386) 2.751 2.926 ( -0.981 2.165 1.386) 2.751 3.000 ( -3.062 -0.754 0.011) 3.154 3.000 ( -3.062 0.754 0.011) 3.154 3.083 ( -1.275 -0.619 -0.032) 1.418 3.083 ( -1.275 0.619 -0.032) 1.418 3.133 ( -0.172 -0.640 0.152) 0.680 3.133 ( -0.172 0.640 0.152) 0.680 3.169 ( -0.866 -0.357 -0.326) 0.992 3.169 ( -0.866 0.357 -0.326) 0.992 3.274 ( -0.139 -0.362 -0.508) 0.639 3.274 ( -0.139 0.362 -0.508) 0.639 3.311 ( 0.405 -1.649 0.150) 1.705 3.311 ( 0.405 1.649 0.150) 1.705 3.350 ( -1.778 -1.874 -0.514) 2.634 3.350 ( -1.778 1.874 -0.514) 2.634 3.379 ( 0.106 -0.075 0.344) 0.368 3.379 ( 0.106 0.075 0.344) 0.368 3.448 ( -0.289 -1.903 0.016) 1.925 3.448 ( -0.289 1.903 0.016) 1.925 3.487 ( -0.437 -0.962 0.260) 1.088 3.487 ( -0.437 0.962 0.260) 1.088 3.605 ( 1.419 -0.660 -0.881) 1.796 3.605 ( 1.419 0.660 -0.881) 1.796 3.809 ( 5.428 -0.712 1.527) 5.683 3.809 ( 5.428 0.712 1.527) 5.683 3.914 ( -2.383 -3.836 -2.193) 5.020 3.914 ( -2.383 3.836 -2.193) 5.020 4.005 ( -1.279 -4.929 3.490) 6.173 4.005 ( -1.279 4.929 3.490) 6.173 4.038 ( 0.454 -4.091 -2.300) 4.715 4.038 ( 0.454 4.091 -2.300) 4.715 =================== 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 3/11520 10.0 3.642 4.281 2.814 0.000 -0.229 0.000 3/11520 20.0 0.892 1.059 0.734 0.000 -0.073 0.000 3/11520 30.0 0.511 0.619 0.448 0.000 -0.042 0.000 3/11520 40.0 0.373 0.459 0.344 0.000 -0.030 0.000 3/11520 50.0 0.302 0.374 0.287 0.000 -0.023 0.000 3/11520 60.0 0.256 0.319 0.248 0.000 -0.019 0.000 3/11520 70.0 0.223 0.279 0.220 0.000 -0.016 0.000 3/11520 80.0 0.198 0.249 0.197 0.000 -0.014 0.000 3/11520 90.0 0.178 0.224 0.178 0.000 -0.012 0.000 3/11520 100.0 0.162 0.204 0.163 0.000 -0.011 0.000 3/11520 110.0 0.149 0.187 0.150 0.000 -0.010 0.000 3/11520 120.0 0.137 0.173 0.138 0.000 -0.009 0.000 3/11520 130.0 0.127 0.160 0.129 0.000 -0.008 0.000 3/11520 140.0 0.119 0.149 0.120 0.000 -0.007 0.000 3/11520 150.0 0.111 0.140 0.113 0.000 -0.007 0.000 3/11520 160.0 0.104 0.132 0.106 0.000 -0.007 0.000 3/11520 170.0 0.099 0.124 0.100 0.000 -0.006 0.000 3/11520 180.0 0.093 0.118 0.095 0.000 -0.006 0.000 3/11520 190.0 0.089 0.112 0.090 0.000 -0.005 0.000 3/11520 200.0 0.084 0.106 0.086 0.000 -0.005 0.000 3/11520 210.0 0.080 0.101 0.082 0.000 -0.005 0.000 3/11520 220.0 0.077 0.097 0.078 0.000 -0.005 0.000 3/11520 230.0 0.074 0.093 0.075 0.000 -0.005 0.000 3/11520 240.0 0.071 0.089 0.072 0.000 -0.004 0.000 3/11520 250.0 0.068 0.086 0.069 0.000 -0.004 0.000 3/11520 260.0 0.065 0.082 0.067 0.000 -0.004 0.000 3/11520 270.0 0.063 0.079 0.064 0.000 -0.004 0.000 3/11520 280.0 0.061 0.077 0.062 0.000 -0.004 0.000 3/11520 290.0 0.059 0.074 0.060 0.000 -0.004 0.000 3/11520 300.0 0.057 0.072 0.058 0.000 -0.003 0.000 3/11520 310.0 0.055 0.069 0.056 0.000 -0.003 0.000 3/11520 320.0 0.053 0.067 0.054 0.000 -0.003 0.000 3/11520 330.0 0.052 0.065 0.053 0.000 -0.003 0.000 3/11520 340.0 0.050 0.063 0.051 0.000 -0.003 0.000 3/11520 350.0 0.049 0.061 0.050 0.000 -0.003 0.000 3/11520 360.0 0.047 0.060 0.049 0.000 -0.003 0.000 3/11520 370.0 0.046 0.058 0.047 0.000 -0.003 0.000 3/11520 380.0 0.045 0.057 0.046 0.000 -0.003 0.000 3/11520 390.0 0.044 0.055 0.045 0.000 -0.003 0.000 3/11520 400.0 0.043 0.054 0.044 0.000 -0.003 0.000 3/11520 410.0 0.042 0.053 0.043 0.000 -0.003 0.000 3/11520 420.0 0.041 0.051 0.042 0.000 -0.002 0.000 3/11520 430.0 0.040 0.050 0.041 0.000 -0.002 0.000 3/11520 440.0 0.039 0.049 0.040 0.000 -0.002 0.000 3/11520 450.0 0.038 0.048 0.039 0.000 -0.002 0.000 3/11520 460.0 0.037 0.047 0.038 0.000 -0.002 0.000 3/11520 470.0 0.036 0.046 0.037 0.000 -0.002 0.000 3/11520 480.0 0.036 0.045 0.036 0.000 -0.002 0.000 3/11520 490.0 0.035 0.044 0.036 0.000 -0.002 0.000 3/11520 500.0 0.034 0.043 0.035 0.000 -0.002 0.000 3/11520 510.0 0.034 0.042 0.034 0.000 -0.002 0.000 3/11520 520.0 0.033 0.042 0.034 0.000 -0.002 0.000 3/11520 530.0 0.032 0.041 0.033 0.000 -0.002 0.000 3/11520 540.0 0.032 0.040 0.032 0.000 -0.002 0.000 3/11520 550.0 0.031 0.039 0.032 0.000 -0.002 0.000 3/11520 560.0 0.031 0.039 0.031 0.000 -0.002 0.000 3/11520 570.0 0.030 0.038 0.031 0.000 -0.002 0.000 3/11520 580.0 0.030 0.037 0.030 0.000 -0.002 0.000 3/11520 590.0 0.029 0.037 0.030 0.000 -0.002 0.000 3/11520 600.0 0.029 0.036 0.029 0.000 -0.002 0.000 3/11520 610.0 0.028 0.035 0.029 0.000 -0.002 0.000 3/11520 620.0 0.028 0.035 0.028 0.000 -0.002 0.000 3/11520 630.0 0.027 0.034 0.028 0.000 -0.002 0.000 3/11520 640.0 0.027 0.034 0.027 0.000 -0.002 0.000 3/11520 650.0 0.026 0.033 0.027 0.000 -0.002 0.000 3/11520 660.0 0.026 0.033 0.027 0.000 -0.002 0.000 3/11520 670.0 0.026 0.032 0.026 0.000 -0.002 0.000 3/11520 680.0 0.025 0.032 0.026 0.000 -0.002 0.000 3/11520 690.0 0.025 0.031 0.025 0.000 -0.001 0.000 3/11520 700.0 0.024 0.031 0.025 0.000 -0.001 0.000 3/11520 710.0 0.024 0.030 0.025 0.000 -0.001 0.000 3/11520 720.0 0.024 0.030 0.024 0.000 -0.001 0.000 3/11520 730.0 0.023 0.030 0.024 0.000 -0.001 0.000 3/11520 740.0 0.023 0.029 0.024 0.000 -0.001 0.000 3/11520 750.0 0.023 0.029 0.023 0.000 -0.001 0.000 3/11520 760.0 0.023 0.028 0.023 0.000 -0.001 0.000 3/11520 770.0 0.022 0.028 0.023 0.000 -0.001 0.000 3/11520 780.0 0.022 0.028 0.023 0.000 -0.001 0.000 3/11520 790.0 0.022 0.027 0.022 0.000 -0.001 0.000 3/11520 800.0 0.021 0.027 0.022 0.000 -0.001 0.000 3/11520 810.0 0.021 0.027 0.022 0.000 -0.001 0.000 3/11520 820.0 0.021 0.026 0.021 0.000 -0.001 0.000 3/11520 830.0 0.021 0.026 0.021 0.000 -0.001 0.000 3/11520 840.0 0.020 0.026 0.021 0.000 -0.001 0.000 3/11520 850.0 0.020 0.025 0.021 0.000 -0.001 0.000 3/11520 860.0 0.020 0.025 0.020 0.000 -0.001 0.000 3/11520 870.0 0.020 0.025 0.020 0.000 -0.001 0.000 3/11520 880.0 0.019 0.025 0.020 0.000 -0.001 0.000 3/11520 890.0 0.019 0.024 0.020 0.000 -0.001 0.000 3/11520 900.0 0.019 0.024 0.020 0.000 -0.001 0.000 3/11520 910.0 0.019 0.024 0.019 0.000 -0.001 0.000 3/11520 920.0 0.019 0.024 0.019 0.000 -0.001 0.000 3/11520 930.0 0.018 0.023 0.019 0.000 -0.001 0.000 3/11520 940.0 0.018 0.023 0.019 0.000 -0.001 0.000 3/11520 950.0 0.018 0.023 0.019 0.000 -0.001 0.000 3/11520 960.0 0.018 0.023 0.018 0.000 -0.001 0.000 3/11520 970.0 0.018 0.022 0.018 0.000 -0.001 0.000 3/11520 980.0 0.017 0.022 0.018 0.000 -0.001 0.000 3/11520 990.0 0.017 0.022 0.018 0.000 -0.001 0.000 3/11520 1000.0 0.017 0.022 0.018 0.000 -0.001 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m564.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:27:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|