----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:55:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.045963199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.728010600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.278474640000001 Atomic positions (fractional): *1 S 0.30768991765412 0.25000000000000 0.89996400147562 32.065 2 S 0.69231008234588 0.75000000000000 0.10003599852438 32.065 3 S 0.80768991765412 0.25000000000000 0.60003599852438 32.065 4 S 0.19231008234588 0.75000000000000 0.39996400147562 32.065 *5 S 0.83447563908373 0.51170061687219 0.34970200073050 32.065 6 S 0.16552436091627 0.01170061687219 0.65029799926950 32.065 7 S 0.33447563908373 0.98829938312781 0.15029799926950 32.065 8 S 0.66552436091627 0.48829938312781 0.84970200073050 32.065 9 S 0.16552436091627 0.48829938312781 0.65029799926950 32.065 10 S 0.83447563908373 0.98829938312781 0.34970200073050 32.065 11 S 0.66552436091627 0.01170061687219 0.84970200073050 32.065 12 S 0.33447563908373 0.51170061687219 0.15029799926950 32.065 *13 S 0.01827756455545 0.75000000000000 0.90600256596433 32.065 14 S 0.98172243544455 0.25000000000000 0.09399743403567 32.065 15 S 0.51827756455545 0.75000000000000 0.59399743403567 32.065 16 S 0.48172243544455 0.25000000000000 0.40600256596433 32.065 *17 Ti 0.22871945494031 0.25000000000000 0.07333264312259 47.867 18 Ti 0.77128054505969 0.75000000000000 0.92666735687741 47.867 19 Ti 0.72871945494031 0.25000000000000 0.42666735687741 47.867 20 Ti 0.27128054505969 0.75000000000000 0.57333264312259 47.867 *21 Ba 0.13256327993913 0.25000000000000 0.41840536215332 137.327 22 Ba 0.86743672006087 0.75000000000000 0.58159463784668 137.327 23 Ba 0.63256327993913 0.25000000000000 0.08159463784668 137.327 24 Ba 0.36743672006087 0.75000000000000 0.91840536215332 137.327 *25 Ba 0.47487968461111 0.25000000000000 0.67192415180181 137.327 26 Ba 0.52512031538889 0.75000000000000 0.32807584819819 137.327 27 Ba 0.97487968461111 0.25000000000000 0.82807584819819 137.327 28 Ba 0.02512031538889 0.75000000000000 0.17192415180181 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.045963199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.728010600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.278474640000001 Atomic positions (fractional): *1 S 0.30768991765412 0.25000000000000 0.89996400147562 32.065 > 1 2 S 0.69231008234588 0.75000000000000 0.10003599852438 32.065 > 2 3 S 0.80768991765412 0.25000000000000 0.60003599852438 32.065 > 3 4 S 0.19231008234588 0.75000000000000 0.39996400147562 32.065 > 4 *5 S 0.83447563908373 0.51170061687219 0.34970200073050 32.065 > 5 6 S 0.16552436091627 0.01170061687219 0.65029799926950 32.065 > 6 7 S 0.33447563908373 0.98829938312781 0.15029799926950 32.065 > 7 8 S 0.66552436091627 0.48829938312781 0.84970200073050 32.065 > 8 9 S 0.16552436091627 0.48829938312781 0.65029799926950 32.065 > 9 10 S 0.83447563908373 0.98829938312781 0.34970200073050 32.065 > 10 11 S 0.66552436091627 0.01170061687219 0.84970200073050 32.065 > 11 12 S 0.33447563908373 0.51170061687219 0.15029799926950 32.065 > 12 *13 S 0.01827756455545 0.75000000000000 0.90600256596433 32.065 > 13 14 S 0.98172243544455 0.25000000000000 0.09399743403567 32.065 > 14 15 S 0.51827756455545 0.75000000000000 0.59399743403567 32.065 > 15 16 S 0.48172243544455 0.25000000000000 0.40600256596433 32.065 > 16 *17 Ti 0.22871945494031 0.25000000000000 0.07333264312259 47.867 > 17 18 Ti 0.77128054505969 0.75000000000000 0.92666735687741 47.867 > 18 19 Ti 0.72871945494031 0.25000000000000 0.42666735687741 47.867 > 19 20 Ti 0.27128054505969 0.75000000000000 0.57333264312259 47.867 > 20 *21 Ba 0.13256327993913 0.25000000000000 0.41840536215332 137.327 > 21 22 Ba 0.86743672006087 0.75000000000000 0.58159463784668 137.327 > 22 23 Ba 0.63256327993913 0.25000000000000 0.08159463784668 137.327 > 23 24 Ba 0.36743672006087 0.75000000000000 0.91840536215332 137.327 > 24 *25 Ba 0.47487968461111 0.25000000000000 0.67192415180181 137.327 > 25 26 Ba 0.52512031538889 0.75000000000000 0.32807584819819 137.327 > 26 27 Ba 0.97487968461111 0.25000000000000 0.82807584819819 137.327 > 27 28 Ba 0.02512031538889 0.75000000000000 0.17192415180181 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.091926399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.456021200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.278474640000001 Atomic positions (fractional): *1 S 0.15384495882706 0.12500000000000 0.89996400147562 32.065 > 1 2 S 0.65384495882706 0.12500000000000 0.89996400147562 32.065 > 1 3 S 0.15384495882706 0.62500000000000 0.89996400147562 32.065 > 1 4 S 0.65384495882706 0.62500000000000 0.89996400147562 32.065 > 1 5 S 0.34615504117294 0.37500000000000 0.10003599852438 32.065 > 2 6 S 0.84615504117294 0.37500000000000 0.10003599852438 32.065 > 2 7 S 0.34615504117294 0.87500000000000 0.10003599852438 32.065 > 2 8 S 0.84615504117294 0.87500000000000 0.10003599852438 32.065 > 2 9 S 0.40384495882706 0.12500000000000 0.60003599852438 32.065 > 3 10 S 0.90384495882706 0.12500000000000 0.60003599852438 32.065 > 3 11 S 0.40384495882706 0.62500000000000 0.60003599852438 32.065 > 3 12 S 0.90384495882706 0.62500000000000 0.60003599852438 32.065 > 3 13 S 0.09615504117294 0.37500000000000 0.39996400147562 32.065 > 4 14 S 0.59615504117294 0.37500000000000 0.39996400147562 32.065 > 4 15 S 0.09615504117294 0.87500000000000 0.39996400147562 32.065 > 4 16 S 0.59615504117294 0.87500000000000 0.39996400147562 32.065 > 4 *17 S 0.41723781954187 0.25585030843610 0.34970200073050 32.065 > 5 18 S 0.91723781954187 0.25585030843610 0.34970200073050 32.065 > 5 19 S 0.41723781954187 0.75585030843610 0.34970200073050 32.065 > 5 20 S 0.91723781954187 0.75585030843610 0.34970200073050 32.065 > 5 21 S 0.08276218045813 0.00585030843609 0.65029799926950 32.065 > 6 22 S 0.58276218045813 0.00585030843609 0.65029799926950 32.065 > 6 23 S 0.08276218045813 0.50585030843610 0.65029799926950 32.065 > 6 24 S 0.58276218045813 0.50585030843610 0.65029799926950 32.065 > 6 25 S 0.16723781954187 0.49414969156390 0.15029799926950 32.065 > 7 26 S 0.66723781954187 0.49414969156390 0.15029799926950 32.065 > 7 27 S 0.16723781954187 0.99414969156390 0.15029799926950 32.065 > 7 28 S 0.66723781954187 0.99414969156390 0.15029799926950 32.065 > 7 29 S 0.33276218045813 0.24414969156391 0.84970200073050 32.065 > 8 30 S 0.83276218045813 0.24414969156391 0.84970200073050 32.065 > 8 31 S 0.33276218045813 0.74414969156390 0.84970200073050 32.065 > 8 32 S 0.83276218045813 0.74414969156390 0.84970200073050 32.065 > 8 33 S 0.08276218045813 0.24414969156391 0.65029799926950 32.065 > 9 34 S 0.58276218045813 0.24414969156391 0.65029799926950 32.065 > 9 35 S 0.08276218045813 0.74414969156390 0.65029799926950 32.065 > 9 36 S 0.58276218045813 0.74414969156390 0.65029799926950 32.065 > 9 37 S 0.41723781954187 0.49414969156390 0.34970200073050 32.065 > 10 38 S 0.91723781954187 0.49414969156390 0.34970200073050 32.065 > 10 39 S 0.41723781954187 0.99414969156390 0.34970200073050 32.065 > 10 40 S 0.91723781954187 0.99414969156390 0.34970200073050 32.065 > 10 41 S 0.33276218045813 0.00585030843609 0.84970200073050 32.065 > 11 42 S 0.83276218045813 0.00585030843609 0.84970200073050 32.065 > 11 43 S 0.33276218045813 0.50585030843610 0.84970200073050 32.065 > 11 44 S 0.83276218045813 0.50585030843610 0.84970200073050 32.065 > 11 45 S 0.16723781954187 0.25585030843610 0.15029799926950 32.065 > 12 46 S 0.66723781954187 0.25585030843610 0.15029799926950 32.065 > 12 47 S 0.16723781954187 0.75585030843610 0.15029799926950 32.065 > 12 48 S 0.66723781954187 0.75585030843610 0.15029799926950 32.065 > 12 *49 S 0.00913878227773 0.37500000000000 0.90600256596433 32.065 > 13 50 S 0.50913878227773 0.37500000000000 0.90600256596433 32.065 > 13 51 S 0.00913878227773 0.87500000000000 0.90600256596433 32.065 > 13 52 S 0.50913878227773 0.87500000000000 0.90600256596433 32.065 > 13 53 S 0.49086121772227 0.12500000000000 0.09399743403567 32.065 > 14 54 S 0.99086121772227 0.12500000000000 0.09399743403567 32.065 > 14 55 S 0.49086121772227 0.62500000000000 0.09399743403567 32.065 > 14 56 S 0.99086121772227 0.62500000000000 0.09399743403567 32.065 > 14 57 S 0.25913878227773 0.37500000000000 0.59399743403567 32.065 > 15 58 S 0.75913878227773 0.37500000000000 0.59399743403567 32.065 > 15 59 S 0.25913878227773 0.87500000000000 0.59399743403567 32.065 > 15 60 S 0.75913878227773 0.87500000000000 0.59399743403567 32.065 > 15 61 S 0.24086121772227 0.12500000000000 0.40600256596433 32.065 > 16 62 S 0.74086121772227 0.12500000000000 0.40600256596433 32.065 > 16 63 S 0.24086121772227 0.62500000000000 0.40600256596433 32.065 > 16 64 S 0.74086121772227 0.62500000000000 0.40600256596433 32.065 > 16 *65 Ti 0.11435972747015 0.12500000000000 0.07333264312259 47.867 > 17 66 Ti 0.61435972747015 0.12500000000000 0.07333264312259 47.867 > 17 67 Ti 0.11435972747015 0.62500000000000 0.07333264312259 47.867 > 17 68 Ti 0.61435972747015 0.62500000000000 0.07333264312259 47.867 > 17 69 Ti 0.38564027252985 0.37500000000000 0.92666735687741 47.867 > 18 70 Ti 0.88564027252985 0.37500000000000 0.92666735687741 47.867 > 18 71 Ti 0.38564027252985 0.87500000000000 0.92666735687741 47.867 > 18 72 Ti 0.88564027252985 0.87500000000000 0.92666735687741 47.867 > 18 73 Ti 0.36435972747015 0.12500000000000 0.42666735687741 47.867 > 19 74 Ti 0.86435972747015 0.12500000000000 0.42666735687741 47.867 > 19 75 Ti 0.36435972747015 0.62500000000000 0.42666735687741 47.867 > 19 76 Ti 0.86435972747015 0.62500000000000 0.42666735687741 47.867 > 19 77 Ti 0.13564027252985 0.37500000000000 0.57333264312259 47.867 > 20 78 Ti 0.63564027252985 0.37500000000000 0.57333264312259 47.867 > 20 79 Ti 0.13564027252985 0.87500000000000 0.57333264312259 47.867 > 20 80 Ti 0.63564027252985 0.87500000000000 0.57333264312259 47.867 > 20 *81 Ba 0.06628163996957 0.12500000000000 0.41840536215332 137.327 > 21 82 Ba 0.56628163996957 0.12500000000000 0.41840536215332 137.327 > 21 83 Ba 0.06628163996957 0.62500000000000 0.41840536215332 137.327 > 21 84 Ba 0.56628163996957 0.62500000000000 0.41840536215332 137.327 > 21 85 Ba 0.43371836003043 0.37500000000000 0.58159463784668 137.327 > 22 86 Ba 0.93371836003043 0.37500000000000 0.58159463784668 137.327 > 22 87 Ba 0.43371836003043 0.87500000000000 0.58159463784668 137.327 > 22 88 Ba 0.93371836003043 0.87500000000000 0.58159463784668 137.327 > 22 89 Ba 0.31628163996957 0.12500000000000 0.08159463784668 137.327 > 23 90 Ba 0.81628163996957 0.12500000000000 0.08159463784668 137.327 > 23 91 Ba 0.31628163996957 0.62500000000000 0.08159463784668 137.327 > 23 92 Ba 0.81628163996957 0.62500000000000 0.08159463784668 137.327 > 23 93 Ba 0.18371836003043 0.37500000000000 0.91840536215332 137.327 > 24 94 Ba 0.68371836003043 0.37500000000000 0.91840536215332 137.327 > 24 95 Ba 0.18371836003043 0.87500000000000 0.91840536215332 137.327 > 24 96 Ba 0.68371836003043 0.87500000000000 0.91840536215332 137.327 > 24 *97 Ba 0.23743984230555 0.12500000000000 0.67192415180181 137.327 > 25 98 Ba 0.73743984230555 0.12500000000000 0.67192415180181 137.327 > 25 99 Ba 0.23743984230555 0.62500000000000 0.67192415180181 137.327 > 25 100 Ba 0.73743984230555 0.62500000000000 0.67192415180181 137.327 > 25 101 Ba 0.26256015769445 0.37500000000000 0.32807584819819 137.327 > 26 102 Ba 0.76256015769445 0.37500000000000 0.32807584819819 137.327 > 26 103 Ba 0.26256015769445 0.87500000000000 0.32807584819819 137.327 > 26 104 Ba 0.76256015769445 0.87500000000000 0.32807584819819 137.327 > 26 105 Ba 0.48743984230555 0.12500000000000 0.82807584819819 137.327 > 27 106 Ba 0.98743984230555 0.12500000000000 0.82807584819819 137.327 > 27 107 Ba 0.48743984230555 0.62500000000000 0.82807584819819 137.327 > 27 108 Ba 0.98743984230555 0.62500000000000 0.82807584819819 137.327 > 27 109 Ba 0.01256015769445 0.37500000000000 0.17192415180181 137.327 > 28 110 Ba 0.51256015769445 0.37500000000000 0.17192415180181 137.327 > 28 111 Ba 0.01256015769445 0.87500000000000 0.17192415180181 137.327 > 28 112 Ba 0.51256015769445 0.87500000000000 0.17192415180181 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1235795 0.0000000 0.0000000 0.0000000 6.4710614 0.0000000 0.0000000 0.0000000 5.6719497 -------------------------- Born effective charges -------------------------- 1 S -1.7077674 0.0000000 0.6421277 0.0000000 -1.5942456 0.0000000 0.3289702 0.0000000 -2.9595953 2 S -1.7077674 0.0000000 0.6421277 0.0000000 -1.5942456 0.0000000 0.3289702 0.0000000 -2.9595953 3 S -1.7077674 0.0000000 -0.6421277 0.0000000 -1.5942456 0.0000000 -0.3289702 0.0000000 -2.9595953 4 S -1.7077674 0.0000000 -0.6421277 0.0000000 -1.5942456 0.0000000 -0.3289702 0.0000000 -2.9595953 5 S -1.8258912 -0.4431093 0.3639091 -0.5967975 -2.7846794 0.6572182 0.2140110 0.6728131 -1.5324070 6 S -1.8258912 0.4431093 0.3639091 0.5967975 -2.7846794 -0.6572182 0.2140110 -0.6728131 -1.5324070 7 S -1.8258912 0.4431093 -0.3639091 0.5967975 -2.7846794 0.6572182 -0.2140110 0.6728131 -1.5324070 8 S -1.8258912 -0.4431093 -0.3639091 -0.5967975 -2.7846794 -0.6572182 -0.2140110 -0.6728131 -1.5324070 9 S -1.8258912 -0.4431093 0.3639091 -0.5967975 -2.7846794 0.6572182 0.2140110 0.6728131 -1.5324070 10 S -1.8258912 0.4431093 0.3639091 0.5967975 -2.7846794 -0.6572182 0.2140110 -0.6728131 -1.5324070 11 S -1.8258912 0.4431093 -0.3639091 0.5967975 -2.7846794 0.6572182 -0.2140110 0.6728131 -1.5324070 12 S -1.8258912 -0.4431093 -0.3639091 -0.5967975 -2.7846794 -0.6572182 -0.2140110 -0.6728131 -1.5324070 13 S -3.5863633 0.0000000 -0.0632468 0.0000000 -1.3795646 0.0000000 0.1469484 0.0000000 -1.3168263 14 S -3.5863633 0.0000000 -0.0632468 0.0000000 -1.3795646 0.0000000 0.1469484 0.0000000 -1.3168263 15 S -3.5863633 0.0000000 0.0632468 0.0000000 -1.3795646 0.0000000 -0.1469484 0.0000000 -1.3168263 16 S -3.5863633 0.0000000 0.0632468 0.0000000 -1.3795646 0.0000000 -0.1469484 0.0000000 -1.3168263 17 Ti 2.9022880 0.0000000 -0.0334569 0.0000000 3.0021037 0.0000000 0.0092209 0.0000000 2.0523500 18 Ti 2.9022880 0.0000000 -0.0334569 0.0000000 3.0021037 0.0000000 0.0092209 0.0000000 2.0523500 19 Ti 2.9022880 0.0000000 0.0334569 0.0000000 3.0021037 0.0000000 -0.0092209 0.0000000 2.0523500 20 Ti 2.9022880 0.0000000 0.0334569 0.0000000 3.0021037 0.0000000 -0.0092209 0.0000000 2.0523500 21 Ba 3.3869780 0.0000000 0.1509165 0.0000000 2.8007428 0.0000000 0.0442518 0.0000000 2.2837147 22 Ba 3.3869780 0.0000000 0.1509165 0.0000000 2.8007428 0.0000000 0.0442518 0.0000000 2.2837147 23 Ba 3.3869780 0.0000000 -0.1509165 0.0000000 2.8007428 0.0000000 -0.0442518 0.0000000 2.2837147 24 Ba 3.3869780 0.0000000 -0.1509165 0.0000000 2.8007428 0.0000000 -0.0442518 0.0000000 2.2837147 25 Ba 2.6566470 0.0000000 -0.0559537 0.0000000 2.7403224 0.0000000 0.0411420 0.0000000 3.0051709 26 Ba 2.6566470 0.0000000 -0.0559537 0.0000000 2.7403224 0.0000000 0.0411420 0.0000000 3.0051709 27 Ba 2.6566470 0.0000000 0.0559537 0.0000000 2.7403224 0.0000000 -0.0411420 0.0000000 3.0051709 28 Ba 2.6566470 0.0000000 0.0559537 0.0000000 2.7403224 0.0000000 -0.0411420 0.0000000 3.0051709 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.123 Solver_block: 200 / 480 - Time: 3.089 Solver_block: 300 / 480 - Time: 3.082 Solver_block: 400 / 480 - Time: 3.048 Solver_block: 480 / 480 - Time: 2.476 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.919 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 03:55:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:55:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.045963199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.728010600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.278474640000001 Atomic positions (fractional): 1 S 0.30768991765412 0.25000000000000 0.89996400147562 32.065 2 S 0.69231008234588 0.75000000000000 0.10003599852438 32.065 3 S 0.80768991765412 0.25000000000000 0.60003599852438 32.065 4 S 0.19231008234588 0.75000000000000 0.39996400147562 32.065 5 S 0.83447563908373 0.51170061687219 0.34970200073050 32.065 6 S 0.16552436091627 0.01170061687219 0.65029799926950 32.065 7 S 0.33447563908373 0.98829938312781 0.15029799926950 32.065 8 S 0.66552436091627 0.48829938312781 0.84970200073050 32.065 9 S 0.16552436091627 0.48829938312781 0.65029799926950 32.065 10 S 0.83447563908373 0.98829938312781 0.34970200073050 32.065 11 S 0.66552436091627 0.01170061687219 0.84970200073050 32.065 12 S 0.33447563908373 0.51170061687219 0.15029799926950 32.065 13 S 0.01827756455545 0.75000000000000 0.90600256596433 32.065 14 S 0.98172243544455 0.25000000000000 0.09399743403567 32.065 15 S 0.51827756455545 0.75000000000000 0.59399743403567 32.065 16 S 0.48172243544455 0.25000000000000 0.40600256596433 32.065 17 Ti 0.22871945494031 0.25000000000000 0.07333264312259 47.867 18 Ti 0.77128054505969 0.75000000000000 0.92666735687741 47.867 19 Ti 0.72871945494031 0.25000000000000 0.42666735687741 47.867 20 Ti 0.27128054505969 0.75000000000000 0.57333264312259 47.867 21 Ba 0.13256327993913 0.25000000000000 0.41840536215332 137.327 22 Ba 0.86743672006087 0.75000000000000 0.58159463784668 137.327 23 Ba 0.63256327993913 0.25000000000000 0.08159463784668 137.327 24 Ba 0.36743672006087 0.75000000000000 0.91840536215332 137.327 25 Ba 0.47487968461111 0.25000000000000 0.67192415180181 137.327 26 Ba 0.52512031538889 0.75000000000000 0.32807584819819 137.327 27 Ba 0.97487968461111 0.25000000000000 0.82807584819819 137.327 28 Ba 0.02512031538889 0.75000000000000 0.17192415180181 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.091926399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.456021200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.278474640000001 Atomic positions (fractional): 1 S 0.15384495882706 0.12500000000000 0.89996400147562 32.065 > 1 2 S 0.65384495882706 0.12500000000000 0.89996400147562 32.065 > 1 3 S 0.15384495882706 0.62500000000000 0.89996400147562 32.065 > 1 4 S 0.65384495882706 0.62500000000000 0.89996400147562 32.065 > 1 5 S 0.34615504117294 0.37500000000000 0.10003599852438 32.065 > 5 6 S 0.84615504117294 0.37500000000000 0.10003599852438 32.065 > 5 7 S 0.34615504117294 0.87500000000000 0.10003599852438 32.065 > 5 8 S 0.84615504117294 0.87500000000000 0.10003599852438 32.065 > 5 9 S 0.40384495882706 0.12500000000000 0.60003599852438 32.065 > 9 10 S 0.90384495882706 0.12500000000000 0.60003599852438 32.065 > 9 11 S 0.40384495882706 0.62500000000000 0.60003599852438 32.065 > 9 12 S 0.90384495882706 0.62500000000000 0.60003599852438 32.065 > 9 13 S 0.09615504117294 0.37500000000000 0.39996400147562 32.065 > 13 14 S 0.59615504117294 0.37500000000000 0.39996400147562 32.065 > 13 15 S 0.09615504117294 0.87500000000000 0.39996400147562 32.065 > 13 16 S 0.59615504117294 0.87500000000000 0.39996400147562 32.065 > 13 17 S 0.41723781954187 0.25585030843610 0.34970200073050 32.065 > 17 18 S 0.91723781954187 0.25585030843610 0.34970200073050 32.065 > 17 19 S 0.41723781954187 0.75585030843610 0.34970200073050 32.065 > 17 20 S 0.91723781954187 0.75585030843610 0.34970200073050 32.065 > 17 21 S 0.08276218045813 0.00585030843609 0.65029799926950 32.065 > 21 22 S 0.58276218045813 0.00585030843609 0.65029799926950 32.065 > 21 23 S 0.08276218045813 0.50585030843610 0.65029799926950 32.065 > 21 24 S 0.58276218045813 0.50585030843610 0.65029799926950 32.065 > 21 25 S 0.16723781954187 0.49414969156390 0.15029799926950 32.065 > 25 26 S 0.66723781954187 0.49414969156390 0.15029799926950 32.065 > 25 27 S 0.16723781954187 0.99414969156390 0.15029799926950 32.065 > 25 28 S 0.66723781954187 0.99414969156390 0.15029799926950 32.065 > 25 29 S 0.33276218045813 0.24414969156391 0.84970200073050 32.065 > 29 30 S 0.83276218045813 0.24414969156391 0.84970200073050 32.065 > 29 31 S 0.33276218045813 0.74414969156390 0.84970200073050 32.065 > 29 32 S 0.83276218045813 0.74414969156390 0.84970200073050 32.065 > 29 33 S 0.08276218045813 0.24414969156391 0.65029799926950 32.065 > 33 34 S 0.58276218045813 0.24414969156391 0.65029799926950 32.065 > 33 35 S 0.08276218045813 0.74414969156390 0.65029799926950 32.065 > 33 36 S 0.58276218045813 0.74414969156390 0.65029799926950 32.065 > 33 37 S 0.41723781954187 0.49414969156390 0.34970200073050 32.065 > 37 38 S 0.91723781954187 0.49414969156390 0.34970200073050 32.065 > 37 39 S 0.41723781954187 0.99414969156390 0.34970200073050 32.065 > 37 40 S 0.91723781954187 0.99414969156390 0.34970200073050 32.065 > 37 41 S 0.33276218045813 0.00585030843609 0.84970200073050 32.065 > 41 42 S 0.83276218045813 0.00585030843609 0.84970200073050 32.065 > 41 43 S 0.33276218045813 0.50585030843610 0.84970200073050 32.065 > 41 44 S 0.83276218045813 0.50585030843610 0.84970200073050 32.065 > 41 45 S 0.16723781954187 0.25585030843610 0.15029799926950 32.065 > 45 46 S 0.66723781954187 0.25585030843610 0.15029799926950 32.065 > 45 47 S 0.16723781954187 0.75585030843610 0.15029799926950 32.065 > 45 48 S 0.66723781954187 0.75585030843610 0.15029799926950 32.065 > 45 49 S 0.00913878227773 0.37500000000000 0.90600256596433 32.065 > 49 50 S 0.50913878227773 0.37500000000000 0.90600256596433 32.065 > 49 51 S 0.00913878227773 0.87500000000000 0.90600256596433 32.065 > 49 52 S 0.50913878227773 0.87500000000000 0.90600256596433 32.065 > 49 53 S 0.49086121772227 0.12500000000000 0.09399743403567 32.065 > 53 54 S 0.99086121772227 0.12500000000000 0.09399743403567 32.065 > 53 55 S 0.49086121772227 0.62500000000000 0.09399743403567 32.065 > 53 56 S 0.99086121772227 0.62500000000000 0.09399743403567 32.065 > 53 57 S 0.25913878227773 0.37500000000000 0.59399743403567 32.065 > 57 58 S 0.75913878227773 0.37500000000000 0.59399743403567 32.065 > 57 59 S 0.25913878227773 0.87500000000000 0.59399743403567 32.065 > 57 60 S 0.75913878227773 0.87500000000000 0.59399743403567 32.065 > 57 61 S 0.24086121772227 0.12500000000000 0.40600256596433 32.065 > 61 62 S 0.74086121772227 0.12500000000000 0.40600256596433 32.065 > 61 63 S 0.24086121772227 0.62500000000000 0.40600256596433 32.065 > 61 64 S 0.74086121772227 0.62500000000000 0.40600256596433 32.065 > 61 65 Ti 0.11435972747015 0.12500000000000 0.07333264312259 47.867 > 65 66 Ti 0.61435972747015 0.12500000000000 0.07333264312259 47.867 > 65 67 Ti 0.11435972747015 0.62500000000000 0.07333264312259 47.867 > 65 68 Ti 0.61435972747015 0.62500000000000 0.07333264312259 47.867 > 65 69 Ti 0.38564027252985 0.37500000000000 0.92666735687741 47.867 > 69 70 Ti 0.88564027252985 0.37500000000000 0.92666735687741 47.867 > 69 71 Ti 0.38564027252985 0.87500000000000 0.92666735687741 47.867 > 69 72 Ti 0.88564027252985 0.87500000000000 0.92666735687741 47.867 > 69 73 Ti 0.36435972747015 0.12500000000000 0.42666735687741 47.867 > 73 74 Ti 0.86435972747015 0.12500000000000 0.42666735687741 47.867 > 73 75 Ti 0.36435972747015 0.62500000000000 0.42666735687741 47.867 > 73 76 Ti 0.86435972747015 0.62500000000000 0.42666735687741 47.867 > 73 77 Ti 0.13564027252985 0.37500000000000 0.57333264312259 47.867 > 77 78 Ti 0.63564027252985 0.37500000000000 0.57333264312259 47.867 > 77 79 Ti 0.13564027252985 0.87500000000000 0.57333264312259 47.867 > 77 80 Ti 0.63564027252985 0.87500000000000 0.57333264312259 47.867 > 77 81 Ba 0.06628163996957 0.12500000000000 0.41840536215332 137.327 > 81 82 Ba 0.56628163996957 0.12500000000000 0.41840536215332 137.327 > 81 83 Ba 0.06628163996957 0.62500000000000 0.41840536215332 137.327 > 81 84 Ba 0.56628163996957 0.62500000000000 0.41840536215332 137.327 > 81 85 Ba 0.43371836003043 0.37500000000000 0.58159463784668 137.327 > 85 86 Ba 0.93371836003043 0.37500000000000 0.58159463784668 137.327 > 85 87 Ba 0.43371836003043 0.87500000000000 0.58159463784668 137.327 > 85 88 Ba 0.93371836003043 0.87500000000000 0.58159463784668 137.327 > 85 89 Ba 0.31628163996957 0.12500000000000 0.08159463784668 137.327 > 89 90 Ba 0.81628163996957 0.12500000000000 0.08159463784668 137.327 > 89 91 Ba 0.31628163996957 0.62500000000000 0.08159463784668 137.327 > 89 92 Ba 0.81628163996957 0.62500000000000 0.08159463784668 137.327 > 89 93 Ba 0.18371836003043 0.37500000000000 0.91840536215332 137.327 > 93 94 Ba 0.68371836003043 0.37500000000000 0.91840536215332 137.327 > 93 95 Ba 0.18371836003043 0.87500000000000 0.91840536215332 137.327 > 93 96 Ba 0.68371836003043 0.87500000000000 0.91840536215332 137.327 > 93 97 Ba 0.23743984230555 0.12500000000000 0.67192415180181 137.327 > 97 98 Ba 0.73743984230555 0.12500000000000 0.67192415180181 137.327 > 97 99 Ba 0.23743984230555 0.62500000000000 0.67192415180181 137.327 > 97 100 Ba 0.73743984230555 0.62500000000000 0.67192415180181 137.327 > 97 101 Ba 0.26256015769445 0.37500000000000 0.32807584819819 137.327 > 101 102 Ba 0.76256015769445 0.37500000000000 0.32807584819819 137.327 > 101 103 Ba 0.26256015769445 0.87500000000000 0.32807584819819 137.327 > 101 104 Ba 0.76256015769445 0.87500000000000 0.32807584819819 137.327 > 101 105 Ba 0.48743984230555 0.12500000000000 0.82807584819819 137.327 > 105 106 Ba 0.98743984230555 0.12500000000000 0.82807584819819 137.327 > 105 107 Ba 0.48743984230555 0.62500000000000 0.82807584819819 137.327 > 105 108 Ba 0.98743984230555 0.62500000000000 0.82807584819819 137.327 > 105 109 Ba 0.01256015769445 0.37500000000000 0.17192415180181 137.327 > 109 110 Ba 0.51256015769445 0.37500000000000 0.17192415180181 137.327 > 109 111 Ba 0.01256015769445 0.87500000000000 0.17192415180181 137.327 > 109 112 Ba 0.51256015769445 0.87500000000000 0.17192415180181 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1235795 0.0000000 0.0000000 0.0000000 6.4710614 0.0000000 0.0000000 0.0000000 5.6719497 -------------------------- Born effective charges -------------------------- 1 S -1.7077674 0.0000000 0.6421277 0.0000000 -1.5942456 0.0000000 0.3289702 0.0000000 -2.9595953 2 S -1.7077674 0.0000000 0.6421277 0.0000000 -1.5942456 0.0000000 0.3289702 0.0000000 -2.9595953 3 S -1.7077674 0.0000000 -0.6421277 0.0000000 -1.5942456 0.0000000 -0.3289702 0.0000000 -2.9595953 4 S -1.7077674 0.0000000 -0.6421277 0.0000000 -1.5942456 0.0000000 -0.3289702 0.0000000 -2.9595953 5 S -1.8258912 -0.4431093 0.3639091 -0.5967975 -2.7846794 0.6572182 0.2140110 0.6728131 -1.5324070 6 S -1.8258912 0.4431093 0.3639091 0.5967975 -2.7846794 -0.6572182 0.2140110 -0.6728131 -1.5324070 7 S -1.8258912 0.4431093 -0.3639091 0.5967975 -2.7846794 0.6572182 -0.2140110 0.6728131 -1.5324070 8 S -1.8258912 -0.4431093 -0.3639091 -0.5967975 -2.7846794 -0.6572182 -0.2140110 -0.6728131 -1.5324070 9 S -1.8258912 -0.4431093 0.3639091 -0.5967975 -2.7846794 0.6572182 0.2140110 0.6728131 -1.5324070 10 S -1.8258912 0.4431093 0.3639091 0.5967975 -2.7846794 -0.6572182 0.2140110 -0.6728131 -1.5324070 11 S -1.8258912 0.4431093 -0.3639091 0.5967975 -2.7846794 0.6572182 -0.2140110 0.6728131 -1.5324070 12 S -1.8258912 -0.4431093 -0.3639091 -0.5967975 -2.7846794 -0.6572182 -0.2140110 -0.6728131 -1.5324070 13 S -3.5863633 0.0000000 -0.0632468 0.0000000 -1.3795646 0.0000000 0.1469484 0.0000000 -1.3168263 14 S -3.5863633 0.0000000 -0.0632468 0.0000000 -1.3795646 0.0000000 0.1469484 0.0000000 -1.3168263 15 S -3.5863633 0.0000000 0.0632468 0.0000000 -1.3795646 0.0000000 -0.1469484 0.0000000 -1.3168263 16 S -3.5863633 0.0000000 0.0632468 0.0000000 -1.3795646 0.0000000 -0.1469484 0.0000000 -1.3168263 17 Ti 2.9022880 0.0000000 -0.0334569 0.0000000 3.0021037 0.0000000 0.0092209 0.0000000 2.0523500 18 Ti 2.9022880 0.0000000 -0.0334569 0.0000000 3.0021037 0.0000000 0.0092209 0.0000000 2.0523500 19 Ti 2.9022880 0.0000000 0.0334569 0.0000000 3.0021037 0.0000000 -0.0092209 0.0000000 2.0523500 20 Ti 2.9022880 0.0000000 0.0334569 0.0000000 3.0021037 0.0000000 -0.0092209 0.0000000 2.0523500 21 Ba 3.3869780 0.0000000 0.1509165 0.0000000 2.8007428 0.0000000 0.0442518 0.0000000 2.2837147 22 Ba 3.3869780 0.0000000 0.1509165 0.0000000 2.8007428 0.0000000 0.0442518 0.0000000 2.2837147 23 Ba 3.3869780 0.0000000 -0.1509165 0.0000000 2.8007428 0.0000000 -0.0442518 0.0000000 2.2837147 24 Ba 3.3869780 0.0000000 -0.1509165 0.0000000 2.8007428 0.0000000 -0.0442518 0.0000000 2.2837147 25 Ba 2.6566470 0.0000000 -0.0559537 0.0000000 2.7403224 0.0000000 0.0411420 0.0000000 3.0051709 26 Ba 2.6566470 0.0000000 -0.0559537 0.0000000 2.7403224 0.0000000 0.0411420 0.0000000 3.0051709 27 Ba 2.6566470 0.0000000 0.0559537 0.0000000 2.7403224 0.0000000 -0.0411420 0.0000000 3.0051709 28 Ba 2.6566470 0.0000000 0.0559537 0.0000000 2.7403224 0.0000000 -0.0411420 0.0000000 3.0051709 ---------------------------------------------------------------------------- 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[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 03:56:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:56:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.045963199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.728010600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.278474640000001 Atomic positions (fractional): 1 S 0.30768991765412 0.25000000000000 0.89996400147562 32.065 2 S 0.69231008234588 0.75000000000000 0.10003599852438 32.065 3 S 0.80768991765412 0.25000000000000 0.60003599852438 32.065 4 S 0.19231008234588 0.75000000000000 0.39996400147562 32.065 5 S 0.83447563908373 0.51170061687219 0.34970200073050 32.065 6 S 0.16552436091627 0.01170061687219 0.65029799926950 32.065 7 S 0.33447563908373 0.98829938312781 0.15029799926950 32.065 8 S 0.66552436091627 0.48829938312781 0.84970200073050 32.065 9 S 0.16552436091627 0.48829938312781 0.65029799926950 32.065 10 S 0.83447563908373 0.98829938312781 0.34970200073050 32.065 11 S 0.66552436091627 0.01170061687219 0.84970200073050 32.065 12 S 0.33447563908373 0.51170061687219 0.15029799926950 32.065 13 S 0.01827756455545 0.75000000000000 0.90600256596433 32.065 14 S 0.98172243544455 0.25000000000000 0.09399743403567 32.065 15 S 0.51827756455545 0.75000000000000 0.59399743403567 32.065 16 S 0.48172243544455 0.25000000000000 0.40600256596433 32.065 17 Ti 0.22871945494031 0.25000000000000 0.07333264312259 47.867 18 Ti 0.77128054505969 0.75000000000000 0.92666735687741 47.867 19 Ti 0.72871945494031 0.25000000000000 0.42666735687741 47.867 20 Ti 0.27128054505969 0.75000000000000 0.57333264312259 47.867 21 Ba 0.13256327993913 0.25000000000000 0.41840536215332 137.327 22 Ba 0.86743672006087 0.75000000000000 0.58159463784668 137.327 23 Ba 0.63256327993913 0.25000000000000 0.08159463784668 137.327 24 Ba 0.36743672006087 0.75000000000000 0.91840536215332 137.327 25 Ba 0.47487968461111 0.25000000000000 0.67192415180181 137.327 26 Ba 0.52512031538889 0.75000000000000 0.32807584819819 137.327 27 Ba 0.97487968461111 0.25000000000000 0.82807584819819 137.327 28 Ba 0.02512031538889 0.75000000000000 0.17192415180181 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.091926399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.456021200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.278474640000001 Atomic positions (fractional): 1 S 0.15384495882706 0.12500000000000 0.89996400147562 32.065 > 1 2 S 0.65384495882706 0.12500000000000 0.89996400147562 32.065 > 1 3 S 0.15384495882706 0.62500000000000 0.89996400147562 32.065 > 1 4 S 0.65384495882706 0.62500000000000 0.89996400147562 32.065 > 1 5 S 0.34615504117294 0.37500000000000 0.10003599852438 32.065 > 5 6 S 0.84615504117294 0.37500000000000 0.10003599852438 32.065 > 5 7 S 0.34615504117294 0.87500000000000 0.10003599852438 32.065 > 5 8 S 0.84615504117294 0.87500000000000 0.10003599852438 32.065 > 5 9 S 0.40384495882706 0.12500000000000 0.60003599852438 32.065 > 9 10 S 0.90384495882706 0.12500000000000 0.60003599852438 32.065 > 9 11 S 0.40384495882706 0.62500000000000 0.60003599852438 32.065 > 9 12 S 0.90384495882706 0.62500000000000 0.60003599852438 32.065 > 9 13 S 0.09615504117294 0.37500000000000 0.39996400147562 32.065 > 13 14 S 0.59615504117294 0.37500000000000 0.39996400147562 32.065 > 13 15 S 0.09615504117294 0.87500000000000 0.39996400147562 32.065 > 13 16 S 0.59615504117294 0.87500000000000 0.39996400147562 32.065 > 13 17 S 0.41723781954187 0.25585030843610 0.34970200073050 32.065 > 17 18 S 0.91723781954187 0.25585030843610 0.34970200073050 32.065 > 17 19 S 0.41723781954187 0.75585030843610 0.34970200073050 32.065 > 17 20 S 0.91723781954187 0.75585030843610 0.34970200073050 32.065 > 17 21 S 0.08276218045813 0.00585030843609 0.65029799926950 32.065 > 21 22 S 0.58276218045813 0.00585030843609 0.65029799926950 32.065 > 21 23 S 0.08276218045813 0.50585030843610 0.65029799926950 32.065 > 21 24 S 0.58276218045813 0.50585030843610 0.65029799926950 32.065 > 21 25 S 0.16723781954187 0.49414969156390 0.15029799926950 32.065 > 25 26 S 0.66723781954187 0.49414969156390 0.15029799926950 32.065 > 25 27 S 0.16723781954187 0.99414969156390 0.15029799926950 32.065 > 25 28 S 0.66723781954187 0.99414969156390 0.15029799926950 32.065 > 25 29 S 0.33276218045813 0.24414969156391 0.84970200073050 32.065 > 29 30 S 0.83276218045813 0.24414969156391 0.84970200073050 32.065 > 29 31 S 0.33276218045813 0.74414969156390 0.84970200073050 32.065 > 29 32 S 0.83276218045813 0.74414969156390 0.84970200073050 32.065 > 29 33 S 0.08276218045813 0.24414969156391 0.65029799926950 32.065 > 33 34 S 0.58276218045813 0.24414969156391 0.65029799926950 32.065 > 33 35 S 0.08276218045813 0.74414969156390 0.65029799926950 32.065 > 33 36 S 0.58276218045813 0.74414969156390 0.65029799926950 32.065 > 33 37 S 0.41723781954187 0.49414969156390 0.34970200073050 32.065 > 37 38 S 0.91723781954187 0.49414969156390 0.34970200073050 32.065 > 37 39 S 0.41723781954187 0.99414969156390 0.34970200073050 32.065 > 37 40 S 0.91723781954187 0.99414969156390 0.34970200073050 32.065 > 37 41 S 0.33276218045813 0.00585030843609 0.84970200073050 32.065 > 41 42 S 0.83276218045813 0.00585030843609 0.84970200073050 32.065 > 41 43 S 0.33276218045813 0.50585030843610 0.84970200073050 32.065 > 41 44 S 0.83276218045813 0.50585030843610 0.84970200073050 32.065 > 41 45 S 0.16723781954187 0.25585030843610 0.15029799926950 32.065 > 45 46 S 0.66723781954187 0.25585030843610 0.15029799926950 32.065 > 45 47 S 0.16723781954187 0.75585030843610 0.15029799926950 32.065 > 45 48 S 0.66723781954187 0.75585030843610 0.15029799926950 32.065 > 45 49 S 0.00913878227773 0.37500000000000 0.90600256596433 32.065 > 49 50 S 0.50913878227773 0.37500000000000 0.90600256596433 32.065 > 49 51 S 0.00913878227773 0.87500000000000 0.90600256596433 32.065 > 49 52 S 0.50913878227773 0.87500000000000 0.90600256596433 32.065 > 49 53 S 0.49086121772227 0.12500000000000 0.09399743403567 32.065 > 53 54 S 0.99086121772227 0.12500000000000 0.09399743403567 32.065 > 53 55 S 0.49086121772227 0.62500000000000 0.09399743403567 32.065 > 53 56 S 0.99086121772227 0.62500000000000 0.09399743403567 32.065 > 53 57 S 0.25913878227773 0.37500000000000 0.59399743403567 32.065 > 57 58 S 0.75913878227773 0.37500000000000 0.59399743403567 32.065 > 57 59 S 0.25913878227773 0.87500000000000 0.59399743403567 32.065 > 57 60 S 0.75913878227773 0.87500000000000 0.59399743403567 32.065 > 57 61 S 0.24086121772227 0.12500000000000 0.40600256596433 32.065 > 61 62 S 0.74086121772227 0.12500000000000 0.40600256596433 32.065 > 61 63 S 0.24086121772227 0.62500000000000 0.40600256596433 32.065 > 61 64 S 0.74086121772227 0.62500000000000 0.40600256596433 32.065 > 61 65 Ti 0.11435972747015 0.12500000000000 0.07333264312259 47.867 > 65 66 Ti 0.61435972747015 0.12500000000000 0.07333264312259 47.867 > 65 67 Ti 0.11435972747015 0.62500000000000 0.07333264312259 47.867 > 65 68 Ti 0.61435972747015 0.62500000000000 0.07333264312259 47.867 > 65 69 Ti 0.38564027252985 0.37500000000000 0.92666735687741 47.867 > 69 70 Ti 0.88564027252985 0.37500000000000 0.92666735687741 47.867 > 69 71 Ti 0.38564027252985 0.87500000000000 0.92666735687741 47.867 > 69 72 Ti 0.88564027252985 0.87500000000000 0.92666735687741 47.867 > 69 73 Ti 0.36435972747015 0.12500000000000 0.42666735687741 47.867 > 73 74 Ti 0.86435972747015 0.12500000000000 0.42666735687741 47.867 > 73 75 Ti 0.36435972747015 0.62500000000000 0.42666735687741 47.867 > 73 76 Ti 0.86435972747015 0.62500000000000 0.42666735687741 47.867 > 73 77 Ti 0.13564027252985 0.37500000000000 0.57333264312259 47.867 > 77 78 Ti 0.63564027252985 0.37500000000000 0.57333264312259 47.867 > 77 79 Ti 0.13564027252985 0.87500000000000 0.57333264312259 47.867 > 77 80 Ti 0.63564027252985 0.87500000000000 0.57333264312259 47.867 > 77 81 Ba 0.06628163996957 0.12500000000000 0.41840536215332 137.327 > 81 82 Ba 0.56628163996957 0.12500000000000 0.41840536215332 137.327 > 81 83 Ba 0.06628163996957 0.62500000000000 0.41840536215332 137.327 > 81 84 Ba 0.56628163996957 0.62500000000000 0.41840536215332 137.327 > 81 85 Ba 0.43371836003043 0.37500000000000 0.58159463784668 137.327 > 85 86 Ba 0.93371836003043 0.37500000000000 0.58159463784668 137.327 > 85 87 Ba 0.43371836003043 0.87500000000000 0.58159463784668 137.327 > 85 88 Ba 0.93371836003043 0.87500000000000 0.58159463784668 137.327 > 85 89 Ba 0.31628163996957 0.12500000000000 0.08159463784668 137.327 > 89 90 Ba 0.81628163996957 0.12500000000000 0.08159463784668 137.327 > 89 91 Ba 0.31628163996957 0.62500000000000 0.08159463784668 137.327 > 89 92 Ba 0.81628163996957 0.62500000000000 0.08159463784668 137.327 > 89 93 Ba 0.18371836003043 0.37500000000000 0.91840536215332 137.327 > 93 94 Ba 0.68371836003043 0.37500000000000 0.91840536215332 137.327 > 93 95 Ba 0.18371836003043 0.87500000000000 0.91840536215332 137.327 > 93 96 Ba 0.68371836003043 0.87500000000000 0.91840536215332 137.327 > 93 97 Ba 0.23743984230555 0.12500000000000 0.67192415180181 137.327 > 97 98 Ba 0.73743984230555 0.12500000000000 0.67192415180181 137.327 > 97 99 Ba 0.23743984230555 0.62500000000000 0.67192415180181 137.327 > 97 100 Ba 0.73743984230555 0.62500000000000 0.67192415180181 137.327 > 97 101 Ba 0.26256015769445 0.37500000000000 0.32807584819819 137.327 > 101 102 Ba 0.76256015769445 0.37500000000000 0.32807584819819 137.327 > 101 103 Ba 0.26256015769445 0.87500000000000 0.32807584819819 137.327 > 101 104 Ba 0.76256015769445 0.87500000000000 0.32807584819819 137.327 > 101 105 Ba 0.48743984230555 0.12500000000000 0.82807584819819 137.327 > 105 106 Ba 0.98743984230555 0.12500000000000 0.82807584819819 137.327 > 105 107 Ba 0.48743984230555 0.62500000000000 0.82807584819819 137.327 > 105 108 Ba 0.98743984230555 0.62500000000000 0.82807584819819 137.327 > 105 109 Ba 0.01256015769445 0.37500000000000 0.17192415180181 137.327 > 109 110 Ba 0.51256015769445 0.37500000000000 0.17192415180181 137.327 > 109 111 Ba 0.01256015769445 0.87500000000000 0.17192415180181 137.327 > 109 112 Ba 0.51256015769445 0.87500000000000 0.17192415180181 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1235795 0.0000000 0.0000000 0.0000000 6.4710614 0.0000000 0.0000000 0.0000000 5.6719497 -------------------------- Born effective charges -------------------------- 1 S -1.7077674 0.0000000 0.6421277 0.0000000 -1.5942456 0.0000000 0.3289702 0.0000000 -2.9595953 2 S -1.7077674 0.0000000 0.6421277 0.0000000 -1.5942456 0.0000000 0.3289702 0.0000000 -2.9595953 3 S -1.7077674 0.0000000 -0.6421277 0.0000000 -1.5942456 0.0000000 -0.3289702 0.0000000 -2.9595953 4 S -1.7077674 0.0000000 -0.6421277 0.0000000 -1.5942456 0.0000000 -0.3289702 0.0000000 -2.9595953 5 S -1.8258912 -0.4431093 0.3639091 -0.5967975 -2.7846794 0.6572182 0.2140110 0.6728131 -1.5324070 6 S -1.8258912 0.4431093 0.3639091 0.5967975 -2.7846794 -0.6572182 0.2140110 -0.6728131 -1.5324070 7 S -1.8258912 0.4431093 -0.3639091 0.5967975 -2.7846794 0.6572182 -0.2140110 0.6728131 -1.5324070 8 S -1.8258912 -0.4431093 -0.3639091 -0.5967975 -2.7846794 -0.6572182 -0.2140110 -0.6728131 -1.5324070 9 S -1.8258912 -0.4431093 0.3639091 -0.5967975 -2.7846794 0.6572182 0.2140110 0.6728131 -1.5324070 10 S -1.8258912 0.4431093 0.3639091 0.5967975 -2.7846794 -0.6572182 0.2140110 -0.6728131 -1.5324070 11 S -1.8258912 0.4431093 -0.3639091 0.5967975 -2.7846794 0.6572182 -0.2140110 0.6728131 -1.5324070 12 S -1.8258912 -0.4431093 -0.3639091 -0.5967975 -2.7846794 -0.6572182 -0.2140110 -0.6728131 -1.5324070 13 S -3.5863633 0.0000000 -0.0632468 0.0000000 -1.3795646 0.0000000 0.1469484 0.0000000 -1.3168263 14 S -3.5863633 0.0000000 -0.0632468 0.0000000 -1.3795646 0.0000000 0.1469484 0.0000000 -1.3168263 15 S -3.5863633 0.0000000 0.0632468 0.0000000 -1.3795646 0.0000000 -0.1469484 0.0000000 -1.3168263 16 S -3.5863633 0.0000000 0.0632468 0.0000000 -1.3795646 0.0000000 -0.1469484 0.0000000 -1.3168263 17 Ti 2.9022880 0.0000000 -0.0334569 0.0000000 3.0021037 0.0000000 0.0092209 0.0000000 2.0523500 18 Ti 2.9022880 0.0000000 -0.0334569 0.0000000 3.0021037 0.0000000 0.0092209 0.0000000 2.0523500 19 Ti 2.9022880 0.0000000 0.0334569 0.0000000 3.0021037 0.0000000 -0.0092209 0.0000000 2.0523500 20 Ti 2.9022880 0.0000000 0.0334569 0.0000000 3.0021037 0.0000000 -0.0092209 0.0000000 2.0523500 21 Ba 3.3869780 0.0000000 0.1509165 0.0000000 2.8007428 0.0000000 0.0442518 0.0000000 2.2837147 22 Ba 3.3869780 0.0000000 0.1509165 0.0000000 2.8007428 0.0000000 0.0442518 0.0000000 2.2837147 23 Ba 3.3869780 0.0000000 -0.1509165 0.0000000 2.8007428 0.0000000 -0.0442518 0.0000000 2.2837147 24 Ba 3.3869780 0.0000000 -0.1509165 0.0000000 2.8007428 0.0000000 -0.0442518 0.0000000 2.2837147 25 Ba 2.6566470 0.0000000 -0.0559537 0.0000000 2.7403224 0.0000000 0.0411420 0.0000000 3.0051709 26 Ba 2.6566470 0.0000000 -0.0559537 0.0000000 2.7403224 0.0000000 0.0411420 0.0000000 3.0051709 27 Ba 2.6566470 0.0000000 0.0559537 0.0000000 2.7403224 0.0000000 -0.0411420 0.0000000 3.0051709 28 Ba 2.6566470 0.0000000 0.0559537 0.0000000 2.7403224 0.0000000 -0.0411420 0.0000000 3.0051709 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 7 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: 0.46, Number of G-points: 301, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 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 1.004 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.386 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.680 ( 0.000 0.000 0.000) 0.000 5.834 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 6.336 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 6.454 ( 0.000 0.000 0.000) 0.000 11.845 ( 0.000 0.000 0.000) 0.000 11.882 ( 0.000 0.000 0.000) 0.000 11.899 ( 0.000 0.000 0.000) 0.000 11.974 ( 0.000 0.000 0.000) 0.000 13.257 ( 0.000 0.000 0.000) 0.000 13.436 ( 0.000 0.000 0.000) 0.000 13.611 ( 0.000 0.000 0.000) 0.000 13.677 ( 0.000 0.000 0.000) 0.000 13.683 ( 0.000 0.000 0.000) 0.000 13.693 ( 0.000 0.000 0.000) 0.000 13.717 ( 0.000 0.000 0.000) 0.000 13.738 ( 0.000 0.000 0.000) 0.000 14.245 ( 0.000 0.000 0.000) 0.000 14.338 ( 0.000 0.000 0.000) 0.000 14.520 ( 0.000 0.000 0.000) 0.000 14.595 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 20.730 0.000 0.000) 20.730 0.416 ( 21.771 0.000 0.000) 21.771 0.839 ( 38.765 0.000 0.000) 38.765 1.092 ( 0.713 0.000 0.000) 0.713 1.093 ( 9.904 0.000 0.000) 9.904 1.101 ( 4.213 0.000 0.000) 4.213 1.332 ( -1.573 0.000 0.000) 1.573 1.346 ( 6.209 0.000 0.000) 6.209 1.411 ( -0.987 0.000 0.000) 0.987 1.412 ( 20.687 0.000 0.000) 20.687 1.560 ( -3.190 0.000 0.000) 3.190 1.579 ( 1.929 0.000 0.000) 1.929 1.682 ( 10.250 0.000 0.000) 10.250 1.748 ( 0.499 0.000 0.000) 0.499 1.865 ( 3.187 0.000 0.000) 3.187 1.887 ( -6.815 0.000 0.000) 6.815 1.990 ( 5.807 0.000 0.000) 5.807 2.033 ( 4.738 0.000 0.000) 4.738 2.098 ( 4.615 0.000 0.000) 4.615 2.292 ( -7.142 0.000 0.000) 7.142 2.317 ( 9.465 0.000 0.000) 9.465 2.342 ( -4.172 0.000 0.000) 4.172 2.405 ( -0.192 0.000 0.000) 0.192 2.536 ( -0.180 0.000 0.000) 0.180 2.546 ( 2.495 0.000 0.000) 2.495 2.557 ( 3.401 0.000 0.000) 3.401 2.785 ( 6.406 0.000 0.000) 6.406 2.785 ( -5.729 0.000 0.000) 5.729 2.911 ( 1.020 0.000 0.000) 1.020 2.940 ( -6.760 0.000 0.000) 6.760 2.943 ( -2.428 0.000 0.000) 2.428 2.975 ( -4.462 0.000 0.000) 4.462 3.224 ( -1.856 0.000 0.000) 1.856 3.243 ( 2.179 0.000 0.000) 2.179 3.309 ( -1.981 0.000 0.000) 1.981 3.339 ( 3.502 0.000 0.000) 3.502 3.450 ( -0.802 0.000 0.000) 0.802 3.471 ( 1.778 0.000 0.000) 1.778 3.583 ( 1.158 0.000 0.000) 1.158 3.653 ( -4.476 0.000 0.000) 4.476 3.744 ( -4.776 0.000 0.000) 4.776 3.758 ( -2.496 0.000 0.000) 2.496 3.899 ( -0.188 0.000 0.000) 0.188 3.959 ( -2.622 0.000 0.000) 2.622 4.251 ( 1.608 0.000 0.000) 1.608 4.322 ( 2.085 0.000 0.000) 2.085 4.502 ( 3.245 0.000 0.000) 3.245 4.511 ( 0.365 0.000 0.000) 0.365 4.515 ( 1.400 0.000 0.000) 1.400 4.703 ( -0.044 0.000 0.000) 0.044 4.849 ( -1.976 0.000 0.000) 1.976 5.022 ( -6.580 0.000 0.000) 6.580 5.158 ( 0.341 0.000 0.000) 0.341 5.169 ( -0.488 0.000 0.000) 0.488 5.224 ( 4.889 0.000 0.000) 4.889 5.270 ( -2.739 0.000 0.000) 2.739 5.380 ( 2.113 0.000 0.000) 2.113 5.395 ( 0.845 0.000 0.000) 0.845 5.438 ( -0.175 0.000 0.000) 0.175 5.571 ( -3.703 0.000 0.000) 3.703 5.605 ( -1.917 0.000 0.000) 1.917 5.675 ( 0.118 0.000 0.000) 0.118 5.832 ( -0.313 0.000 0.000) 0.313 5.893 ( -4.277 0.000 0.000) 4.277 6.313 ( -1.870 0.000 0.000) 1.870 6.405 ( -2.536 0.000 0.000) 2.536 6.411 ( -4.197 0.000 0.000) 4.197 6.542 ( -2.958 0.000 0.000) 2.958 11.853 ( 0.875 0.000 0.000) 0.875 11.884 ( 0.298 0.000 0.000) 0.298 11.961 ( 2.330 0.000 0.000) 2.330 11.998 ( 2.154 0.000 0.000) 2.154 13.282 ( 2.628 0.000 0.000) 2.628 13.458 ( 2.257 0.000 0.000) 2.257 13.613 ( 0.224 0.000 0.000) 0.224 13.669 ( -1.474 0.000 0.000) 1.474 13.669 ( -0.742 0.000 0.000) 0.742 13.696 ( 0.321 0.000 0.000) 0.321 13.735 ( -0.280 0.000 0.000) 0.280 14.117 ( -9.689 0.000 0.000) 9.689 14.363 ( 2.711 0.000 0.000) 2.711 14.420 ( 4.588 0.000 0.000) 4.588 14.547 ( 2.751 0.000 0.000) 2.751 14.892 ( -2.759 0.000 0.000) 2.759 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 17.557 0.000 0.000) 17.557 0.784 ( 17.523 0.000 0.000) 17.523 1.068 ( -0.086 0.000 0.000) 0.086 1.100 ( -0.494 0.000 0.000) 0.494 1.191 ( 4.934 0.000 0.000) 4.934 1.326 ( 0.661 0.000 0.000) 0.661 1.369 ( 0.797 0.000 0.000) 0.797 1.380 ( -2.105 0.000 0.000) 2.105 1.527 ( -0.373 0.000 0.000) 0.373 1.598 ( -0.388 0.000 0.000) 0.388 1.702 ( 34.381 0.000 0.000) 34.381 1.732 ( -1.655 0.000 0.000) 1.655 1.741 ( -5.416 0.000 0.000) 5.416 1.791 ( 17.785 0.000 0.000) 17.785 1.918 ( 11.536 0.000 0.000) 11.536 1.942 ( 5.049 0.000 0.000) 5.049 2.086 ( -2.603 0.000 0.000) 2.603 2.113 ( 6.031 0.000 0.000) 6.031 2.178 ( 3.952 0.000 0.000) 3.952 2.195 ( -1.054 0.000 0.000) 1.054 2.256 ( -4.842 0.000 0.000) 4.842 2.382 ( 0.214 0.000 0.000) 0.214 2.487 ( 0.194 0.000 0.000) 0.194 2.558 ( 8.348 0.000 0.000) 8.348 2.603 ( 0.874 0.000 0.000) 0.874 2.651 ( 6.478 0.000 0.000) 6.478 2.674 ( -5.711 0.000 0.000) 5.711 2.740 ( -14.510 0.000 0.000) 14.510 2.896 ( -1.795 0.000 0.000) 1.795 2.914 ( -0.603 0.000 0.000) 0.603 2.933 ( 9.105 0.000 0.000) 9.105 2.942 ( 1.795 0.000 0.000) 1.795 3.204 ( -0.197 0.000 0.000) 0.197 3.263 ( -2.728 0.000 0.000) 2.728 3.267 ( 0.153 0.000 0.000) 0.153 3.395 ( 2.324 0.000 0.000) 2.324 3.437 ( -0.640 0.000 0.000) 0.640 3.501 ( -3.856 0.000 0.000) 3.856 3.527 ( -2.437 0.000 0.000) 2.437 3.588 ( -2.407 0.000 0.000) 2.407 3.666 ( -2.076 0.000 0.000) 2.076 3.688 ( -3.155 0.000 0.000) 3.155 3.910 ( -0.035 0.000 0.000) 0.035 3.925 ( -2.325 0.000 0.000) 2.325 4.271 ( 0.768 0.000 0.000) 0.768 4.323 ( -1.331 0.000 0.000) 1.331 4.522 ( 0.825 0.000 0.000) 0.825 4.539 ( 0.780 0.000 0.000) 0.780 4.579 ( 4.822 0.000 0.000) 4.822 4.710 ( 1.084 0.000 0.000) 1.084 4.801 ( -2.996 0.000 0.000) 2.996 4.863 ( -10.083 0.000 0.000) 10.083 5.169 ( 0.796 0.000 0.000) 0.796 5.184 ( 2.730 0.000 0.000) 2.730 5.223 ( -2.236 0.000 0.000) 2.236 5.335 ( 6.726 0.000 0.000) 6.726 5.394 ( -5.476 0.000 0.000) 5.476 5.411 ( 1.137 0.000 0.000) 1.137 5.412 ( 0.833 0.000 0.000) 0.833 5.541 ( 1.855 0.000 0.000) 1.855 5.543 ( -4.282 0.000 0.000) 4.282 5.683 ( -0.535 0.000 0.000) 0.535 5.800 ( -4.330 0.000 0.000) 4.330 5.818 ( -1.292 0.000 0.000) 1.292 6.282 ( -1.526 0.000 0.000) 1.526 6.323 ( -4.523 0.000 0.000) 4.523 6.366 ( -0.573 0.000 0.000) 0.573 6.471 ( -4.400 0.000 0.000) 4.400 11.873 ( 1.206 0.000 0.000) 1.206 11.891 ( 0.320 0.000 0.000) 0.320 12.009 ( 2.450 0.000 0.000) 2.450 12.035 ( 1.368 0.000 0.000) 1.368 13.350 ( 4.618 0.000 0.000) 4.618 13.495 ( 0.182 0.000 0.000) 0.182 13.620 ( 0.550 0.000 0.000) 0.550 13.652 ( -1.044 0.000 0.000) 1.044 13.653 ( 1.413 0.000 0.000) 1.413 13.704 ( 0.570 0.000 0.000) 0.570 13.727 ( -0.553 0.000 0.000) 0.553 13.928 ( -10.354 0.000 0.000) 10.354 14.427 ( 3.702 0.000 0.000) 3.702 14.478 ( 1.626 0.000 0.000) 1.626 14.617 ( 4.780 0.000 0.000) 4.780 14.820 ( -4.959 0.000 0.000) 4.959 ======================= Grid point 3 (4/48) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -8.433 0.000 0.000) 8.433 0.996 ( 8.433 0.000 0.000) 8.433 1.030 ( -8.382 0.000 0.000) 8.382 1.030 ( 8.382 0.000 0.000) 8.382 1.293 ( -6.288 0.000 0.000) 6.288 1.293 ( 6.288 0.000 0.000) 6.288 1.346 ( -1.433 0.000 0.000) 1.433 1.346 ( 1.433 0.000 0.000) 1.433 1.550 ( -3.038 0.000 0.000) 3.038 1.550 ( 3.038 0.000 0.000) 3.038 1.704 ( -0.825 0.000 0.000) 0.825 1.704 ( 0.825 0.000 0.000) 0.825 1.975 ( -3.839 0.000 0.000) 3.839 1.975 ( 3.839 0.000 0.000) 3.839 2.094 ( -9.375 0.000 0.000) 9.375 2.094 ( 9.375 0.000 0.000) 9.375 2.102 ( -7.441 0.000 0.000) 7.441 2.102 ( 7.441 0.000 0.000) 7.441 2.222 ( -0.081 0.000 0.000) 0.081 2.222 ( 0.081 0.000 0.000) 0.081 2.295 ( -22.171 0.000 0.000) 22.171 2.295 ( 22.171 0.000 0.000) 22.171 2.478 ( -8.930 0.000 0.000) 8.930 2.478 ( 8.930 0.000 0.000) 8.930 2.605 ( -1.139 0.000 0.000) 1.139 2.605 ( 1.139 0.000 0.000) 1.139 2.700 ( -2.360 0.000 0.000) 2.360 2.700 ( 2.360 0.000 0.000) 2.360 2.894 ( -1.180 0.000 0.000) 1.180 2.894 ( 1.180 0.000 0.000) 1.180 3.012 ( -2.780 0.000 0.000) 2.780 3.012 ( 2.780 0.000 0.000) 2.780 3.219 ( -1.802 0.000 0.000) 1.802 3.219 ( 1.802 0.000 0.000) 1.802 3.329 ( -8.606 0.000 0.000) 8.606 3.329 ( 8.606 0.000 0.000) 8.606 3.424 ( -0.940 0.000 0.000) 0.940 3.424 ( 0.940 0.000 0.000) 0.940 3.556 ( -1.498 0.000 0.000) 1.498 3.556 ( 1.498 0.000 0.000) 1.498 3.657 ( -0.768 0.000 0.000) 0.768 3.657 ( 0.768 0.000 0.000) 0.768 3.893 ( -0.213 0.000 0.000) 0.213 3.893 ( 0.213 0.000 0.000) 0.213 4.294 ( -1.635 0.000 0.000) 1.635 4.294 ( 1.635 0.000 0.000) 1.635 4.538 ( -0.688 0.000 0.000) 0.688 4.538 ( 0.688 0.000 0.000) 0.688 4.690 ( -7.807 0.000 0.000) 7.807 4.690 ( 7.807 0.000 0.000) 7.807 4.746 ( -2.710 0.000 0.000) 2.710 4.746 ( 2.710 0.000 0.000) 2.710 5.189 ( -1.441 0.000 0.000) 1.441 5.189 ( 1.441 0.000 0.000) 1.441 5.272 ( -6.395 0.000 0.000) 6.395 5.272 ( 6.395 0.000 0.000) 6.395 5.421 ( -0.021 0.000 0.000) 0.021 5.421 ( 0.021 0.000 0.000) 0.021 5.454 ( -5.572 0.000 0.000) 5.572 5.454 ( 5.572 0.000 0.000) 5.572 5.615 ( -5.296 0.000 0.000) 5.296 5.615 ( 5.296 0.000 0.000) 5.296 5.787 ( -1.703 0.000 0.000) 1.703 5.787 ( 1.703 0.000 0.000) 1.703 6.270 ( -0.911 0.000 0.000) 0.911 6.270 ( 0.911 0.000 0.000) 0.911 6.395 ( -3.309 0.000 0.000) 3.309 6.395 ( 3.309 0.000 0.000) 3.309 11.890 ( -0.495 0.000 0.000) 0.495 11.890 ( 0.495 0.000 0.000) 0.495 12.040 ( -0.803 0.000 0.000) 0.803 12.040 ( 0.803 0.000 0.000) 0.803 13.441 ( -4.813 0.000 0.000) 4.813 13.441 ( 4.813 0.000 0.000) 4.813 13.634 ( -0.903 0.000 0.000) 0.903 13.634 ( 0.903 0.000 0.000) 0.903 13.716 ( -0.667 0.000 0.000) 0.667 13.716 ( 0.667 0.000 0.000) 0.667 13.751 ( -8.296 0.000 0.000) 8.296 13.751 ( 8.296 0.000 0.000) 8.296 14.479 ( -1.521 0.000 0.000) 1.521 14.479 ( 1.521 0.000 0.000) 1.521 14.718 ( -5.846 0.000 0.000) 5.846 14.718 ( 5.846 0.000 0.000) 5.846 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 0.000 14.741 0.000) 14.741 0.470 ( 0.000 22.299 0.000) 22.299 0.801 ( 0.000 30.826 0.000) 30.826 0.986 ( 0.000 -6.185 0.000) 6.185 1.018 ( 0.000 5.115 0.000) 5.115 1.091 ( 0.000 -7.866 0.000) 7.866 1.159 ( 0.000 2.822 0.000) 2.822 1.254 ( 0.000 13.101 0.000) 13.101 1.535 ( 0.000 10.371 0.000) 10.371 1.561 ( 0.000 7.151 0.000) 7.151 1.671 ( 0.000 6.848 0.000) 6.848 1.701 ( 0.000 11.758 0.000) 11.758 1.733 ( 0.000 -2.749 0.000) 2.749 1.815 ( 0.000 -0.309 0.000) 0.309 1.853 ( 0.000 18.459 0.000) 18.459 2.053 ( 0.000 4.220 0.000) 4.220 2.060 ( 0.000 6.191 0.000) 6.191 2.067 ( 0.000 4.310 0.000) 4.310 2.193 ( 0.000 -2.552 0.000) 2.552 2.208 ( 0.000 -4.044 0.000) 4.044 2.395 ( 0.000 2.922 0.000) 2.922 2.439 ( 0.000 -3.707 0.000) 3.707 2.457 ( 0.000 5.409 0.000) 5.409 2.497 ( 0.000 -3.518 0.000) 3.518 2.596 ( 0.000 2.692 0.000) 2.692 2.645 ( 0.000 0.477 0.000) 0.477 2.759 ( 0.000 -12.051 0.000) 12.051 2.839 ( 0.000 13.100 0.000) 13.100 2.854 ( 0.000 -2.665 0.000) 2.665 3.042 ( 0.000 6.324 0.000) 6.324 3.106 ( 0.000 12.307 0.000) 12.307 3.108 ( 0.000 5.039 0.000) 5.039 3.196 ( 0.000 -1.780 0.000) 1.780 3.300 ( 0.000 7.412 0.000) 7.412 3.371 ( 0.000 4.632 0.000) 4.632 3.492 ( 0.000 3.257 0.000) 3.257 3.527 ( 0.000 6.084 0.000) 6.084 3.570 ( 0.000 1.651 0.000) 1.651 3.678 ( 0.000 -0.797 0.000) 0.797 3.710 ( 0.000 -2.095 0.000) 2.095 3.789 ( 0.000 0.179 0.000) 0.179 3.848 ( 0.000 -4.031 0.000) 4.031 3.862 ( 0.000 -6.517 0.000) 6.517 4.204 ( 0.000 -0.681 0.000) 0.681 4.220 ( 0.000 -0.596 0.000) 0.596 4.254 ( 0.000 -0.191 0.000) 0.191 4.285 ( 0.000 -2.839 0.000) 2.839 4.394 ( 0.000 -4.934 0.000) 4.934 4.588 ( 0.000 5.073 0.000) 5.073 4.654 ( 0.000 3.865 0.000) 3.865 4.724 ( 0.000 1.016 0.000) 1.016 4.867 ( 0.000 -0.321 0.000) 0.321 5.104 ( 0.000 0.895 0.000) 0.895 5.111 ( 0.000 -0.646 0.000) 0.646 5.349 ( 0.000 11.089 0.000) 11.089 5.367 ( 0.000 1.224 0.000) 1.224 5.367 ( 0.000 2.621 0.000) 2.621 5.375 ( 0.000 -0.101 0.000) 0.101 5.430 ( 0.000 1.751 0.000) 1.751 5.553 ( 0.000 1.780 0.000) 1.780 5.595 ( 0.000 -3.610 0.000) 3.610 5.728 ( 0.000 4.620 0.000) 4.620 5.762 ( 0.000 -6.896 0.000) 6.896 5.869 ( 0.000 -6.054 0.000) 6.054 6.283 ( 0.000 -4.437 0.000) 4.437 6.326 ( 0.000 -8.628 0.000) 8.628 6.356 ( 0.000 -6.511 0.000) 6.511 6.404 ( 0.000 -4.308 0.000) 4.308 11.825 ( 0.000 -1.637 0.000) 1.637 11.858 ( 0.000 -1.990 0.000) 1.990 11.879 ( 0.000 -1.745 0.000) 1.745 11.946 ( 0.000 -2.529 0.000) 2.529 13.265 ( 0.000 0.727 0.000) 0.727 13.424 ( 0.000 -0.729 0.000) 0.729 13.589 ( 0.000 -2.200 0.000) 2.200 13.639 ( 0.000 -2.607 0.000) 2.607 13.727 ( 0.000 0.912 0.000) 0.912 13.742 ( 0.000 4.361 0.000) 4.361 13.834 ( 0.000 8.130 0.000) 8.130 14.185 ( 0.000 -5.129 0.000) 5.129 14.326 ( 0.000 -0.927 0.000) 0.927 14.455 ( 0.000 -5.828 0.000) 5.828 14.598 ( 0.000 0.500 0.000) 0.500 14.602 ( 0.000 2.488 0.000) 2.488 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.17 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 15.000 9.007 0.000) 17.496 0.621 ( 15.193 14.716 0.000) 21.152 1.013 ( 4.407 -4.620 0.000) 6.384 1.027 ( 0.716 0.742 0.000) 1.031 1.166 ( 11.727 -5.038 0.000) 12.763 1.190 ( 26.392 19.449 0.000) 32.784 1.259 ( 0.442 12.752 0.000) 12.759 1.366 ( 13.692 0.728 0.000) 13.712 1.529 ( 2.941 9.236 0.000) 9.693 1.559 ( 0.102 7.043 0.000) 7.044 1.688 ( 3.224 7.999 0.000) 8.625 1.729 ( -0.481 2.660 0.000) 2.703 1.803 ( 7.573 9.234 0.000) 11.942 1.823 ( -2.743 11.980 0.000) 12.290 1.842 ( 3.003 -0.837 0.000) 3.117 1.947 ( -5.487 6.065 0.000) 8.179 2.042 ( -0.112 3.560 0.000) 3.562 2.163 ( 4.542 5.585 0.000) 7.199 2.211 ( 1.249 4.915 0.000) 5.072 2.278 ( 8.663 -2.733 0.000) 9.084 2.342 ( -7.869 3.046 0.000) 8.438 2.375 ( -0.520 0.650 0.000) 0.832 2.499 ( 0.031 -3.134 0.000) 3.134 2.513 ( -9.611 9.685 0.000) 13.645 2.528 ( 5.100 0.605 0.000) 5.136 2.640 ( 3.277 4.255 0.000) 5.371 2.756 ( 0.225 -10.318 0.000) 10.320 2.806 ( 1.382 4.774 0.000) 4.970 2.821 ( -3.262 -1.818 0.000) 3.734 3.003 ( -7.306 7.074 0.000) 10.169 3.010 ( -3.976 4.257 0.000) 5.825 3.117 ( -1.888 10.468 0.000) 10.637 3.231 ( 3.186 0.687 0.000) 3.259 3.313 ( 0.981 7.311 0.000) 7.376 3.380 ( 0.833 4.191 0.000) 4.273 3.502 ( 0.921 2.694 0.000) 2.847 3.509 ( -1.861 6.131 0.000) 6.408 3.541 ( -6.717 6.796 0.000) 9.556 3.597 ( 1.600 1.857 0.000) 2.451 3.710 ( -8.117 1.475 0.000) 8.249 3.725 ( -4.918 -0.917 0.000) 5.003 3.760 ( -1.801 3.901 0.000) 4.296 3.861 ( 0.083 -2.472 0.000) 2.474 3.913 ( -4.365 -0.439 0.000) 4.387 4.215 ( -0.533 -2.251 0.000) 2.314 4.245 ( 0.354 -5.035 0.000) 5.048 4.413 ( 1.903 -5.107 0.000) 5.450 4.586 ( 6.829 1.467 0.000) 6.984 4.617 ( 2.981 6.028 0.000) 6.725 4.646 ( -2.270 -4.077 0.000) 4.666 4.861 ( -0.503 0.897 0.000) 1.028 4.883 ( 6.024 -4.995 0.000) 7.826 5.113 ( 0.473 -0.581 0.000) 0.749 5.159 ( 5.943 -1.032 0.000) 6.031 5.334 ( -1.143 9.381 0.000) 9.451 5.358 ( -1.031 3.851 0.000) 3.986 5.388 ( 1.010 1.292 0.000) 1.640 5.409 ( -0.411 1.907 0.000) 1.951 5.418 ( 1.863 -0.699 0.000) 1.990 5.551 ( -0.537 0.806 0.000) 0.969 5.606 ( 1.029 -3.164 0.000) 3.327 5.697 ( -3.127 3.869 0.000) 4.974 5.759 ( -0.351 -6.947 0.000) 6.956 5.836 ( -3.642 -5.320 0.000) 6.447 6.249 ( -2.822 -5.529 0.000) 6.207 6.319 ( -1.325 -11.566 0.000) 11.642 6.325 ( -3.209 -6.898 0.000) 7.608 6.360 ( -4.090 -6.127 0.000) 7.366 11.832 ( 0.917 -1.628 0.000) 1.868 11.861 ( 0.351 -1.921 0.000) 1.952 11.926 ( 3.487 -2.474 0.000) 4.275 11.969 ( 2.083 -2.627 0.000) 3.352 13.281 ( 2.028 0.268 0.000) 2.046 13.439 ( 1.511 -1.285 0.000) 1.984 13.586 ( -0.394 -2.596 0.000) 2.626 13.609 ( -2.995 -2.894 0.000) 4.165 13.746 ( 1.272 2.431 0.000) 2.743 13.747 ( 0.581 4.642 0.000) 4.678 13.842 ( 0.502 8.524 0.000) 8.539 14.134 ( -5.662 -1.047 0.000) 5.758 14.350 ( 2.512 -1.064 0.000) 2.728 14.477 ( -2.414 4.312 0.000) 4.941 14.479 ( 2.541 -5.997 0.000) 6.513 14.733 ( 2.845 -7.258 0.000) 7.796 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 14.341 3.525 0.000) 14.768 0.930 ( 16.478 10.175 0.000) 19.366 1.031 ( -0.678 -1.058 0.000) 1.257 1.106 ( 4.574 -3.978 0.000) 6.061 1.219 ( -0.723 -6.210 0.000) 6.252 1.260 ( -0.792 11.754 0.000) 11.781 1.465 ( 2.126 7.239 0.000) 7.544 1.560 ( -0.619 7.832 0.000) 7.856 1.632 ( 2.294 2.450 0.000) 3.356 1.660 ( 4.149 7.666 0.000) 8.717 1.726 ( 1.059 4.621 0.000) 4.740 1.776 ( -5.532 4.014 0.000) 6.834 1.858 ( 11.443 4.724 0.000) 12.380 1.892 ( 20.602 12.298 0.000) 23.993 1.930 ( 6.623 -0.340 0.000) 6.632 2.034 ( 11.025 10.011 0.000) 14.892 2.063 ( 1.640 0.749 0.000) 1.803 2.178 ( -7.505 0.962 0.000) 7.567 2.237 ( 4.145 5.316 0.000) 6.741 2.272 ( 3.314 8.800 0.000) 9.403 2.362 ( -5.191 8.008 0.000) 9.543 2.393 ( 1.278 1.519 0.000) 1.985 2.452 ( 5.745 -2.627 0.000) 6.317 2.482 ( -0.416 -2.748 0.000) 2.779 2.648 ( 2.827 0.994 0.000) 2.996 2.685 ( 3.433 6.123 0.000) 7.020 2.740 ( -6.965 -0.187 0.000) 6.967 2.790 ( 3.219 -5.535 0.000) 6.403 2.844 ( 0.662 -2.788 0.000) 2.865 2.853 ( -7.137 8.438 0.000) 11.051 2.981 ( 3.903 1.705 0.000) 4.260 3.083 ( -0.649 8.722 0.000) 8.746 3.263 ( -0.635 2.010 0.000) 2.108 3.315 ( -2.332 2.222 0.000) 3.221 3.377 ( -0.776 6.777 0.000) 6.821 3.444 ( -3.748 12.503 0.000) 13.052 3.506 ( 1.068 4.158 0.000) 4.293 3.521 ( 1.088 1.822 0.000) 2.123 3.595 ( -3.911 0.081 0.000) 3.911 3.597 ( -0.857 6.774 0.000) 6.828 3.660 ( -1.733 -0.014 0.000) 1.733 3.712 ( -2.596 4.928 0.000) 5.570 3.846 ( -1.506 -5.093 0.000) 5.311 3.869 ( -2.522 -4.076 0.000) 4.793 4.200 ( -0.881 -4.372 0.000) 4.460 4.229 ( -1.734 -5.912 0.000) 6.161 4.454 ( 2.256 -5.584 0.000) 6.023 4.572 ( -4.483 -2.788 0.000) 5.279 4.689 ( 4.623 7.830 0.000) 9.093 4.698 ( 5.243 2.730 0.000) 5.911 4.846 ( -1.412 3.652 0.000) 3.916 4.889 ( -3.382 3.068 0.000) 4.566 5.140 ( 2.766 -0.479 0.000) 2.807 5.247 ( 1.188 0.224 0.000) 1.209 5.317 ( -0.556 8.004 0.000) 8.023 5.345 ( 0.307 0.260 0.000) 0.402 5.392 ( -0.254 2.221 0.000) 2.235 5.404 ( 0.559 0.994 0.000) 1.141 5.440 ( 0.967 1.974 0.000) 2.198 5.547 ( 0.991 0.868 0.000) 1.317 5.597 ( -3.658 3.459 0.000) 5.034 5.651 ( -0.389 -2.793 0.000) 2.820 5.744 ( -5.216 -4.859 0.000) 7.129 5.746 ( -1.088 -6.883 0.000) 6.968 6.208 ( -1.370 -6.817 0.000) 6.954 6.256 ( -4.494 -6.008 0.000) 7.503 6.262 ( -2.570 -8.789 0.000) 9.157 6.298 ( -2.641 -13.598 0.000) 13.852 11.854 ( 1.190 -1.615 0.000) 2.006 11.869 ( 0.379 -1.811 0.000) 1.850 11.983 ( 2.497 -2.307 0.000) 3.400 12.005 ( 1.431 -2.660 0.000) 3.021 13.339 ( 4.099 -0.704 0.000) 4.160 13.469 ( 0.806 -2.021 0.000) 2.176 13.546 ( -2.875 -3.859 0.000) 4.812 13.573 ( -1.016 -3.699 0.000) 3.836 13.765 ( 1.198 4.939 0.000) 5.082 13.765 ( 0.837 4.305 0.000) 4.385 13.850 ( 0.665 9.511 0.000) 9.534 14.006 ( -7.211 5.290 0.000) 8.943 14.407 ( 3.155 -1.780 0.000) 3.623 14.465 ( -0.123 -0.744 0.000) 0.754 14.546 ( 4.658 -6.041 0.000) 7.628 14.723 ( -3.096 -6.964 0.000) 7.621 ======================= Grid point 10 (8/48) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -6.531 -0.056 0.000) 6.531 0.974 ( 6.531 -0.056 0.000) 6.531 1.164 ( -2.299 1.689 0.000) 2.853 1.164 ( 2.299 1.689 0.000) 2.853 1.192 ( -3.795 3.999 0.000) 5.513 1.192 ( 3.795 3.999 0.000) 5.513 1.515 ( -3.394 7.971 0.000) 8.663 1.515 ( 3.394 7.971 0.000) 8.663 1.644 ( -0.760 4.905 0.000) 4.963 1.644 ( 0.760 4.905 0.000) 4.963 1.722 ( -0.132 4.275 0.000) 4.277 1.722 ( 0.132 4.275 0.000) 4.277 1.998 ( -4.985 1.535 0.000) 5.216 1.998 ( 4.985 1.535 0.000) 5.216 2.064 ( -5.924 -0.836 0.000) 5.982 2.064 ( 5.924 -0.836 0.000) 5.982 2.201 ( -6.394 8.503 0.000) 10.639 2.201 ( 6.394 8.503 0.000) 10.639 2.325 ( -1.636 7.196 0.000) 7.380 2.325 ( 1.636 7.196 0.000) 7.380 2.334 ( -8.482 2.688 0.000) 8.898 2.334 ( 8.482 2.688 0.000) 8.898 2.510 ( -12.370 3.948 0.000) 12.985 2.510 ( 12.370 3.948 0.000) 12.985 2.582 ( -4.580 -0.681 0.000) 4.630 2.582 ( 4.580 -0.681 0.000) 4.630 2.781 ( -3.724 6.041 0.000) 7.097 2.781 ( 3.724 6.041 0.000) 7.097 2.840 ( -1.303 -3.554 0.000) 3.786 2.840 ( 1.303 -3.554 0.000) 3.786 3.085 ( -2.609 3.297 0.000) 4.204 3.085 ( 2.609 3.297 0.000) 4.204 3.237 ( -1.390 -2.190 0.000) 2.594 3.237 ( 1.390 -2.190 0.000) 2.594 3.392 ( -1.879 13.441 0.000) 13.571 3.392 ( 1.879 13.441 0.000) 13.571 3.534 ( -0.369 4.076 0.000) 4.092 3.534 ( 0.369 4.076 0.000) 4.092 3.571 ( -1.408 2.888 0.000) 3.213 3.571 ( 1.408 2.888 0.000) 3.213 3.670 ( -2.252 3.578 0.000) 4.227 3.670 ( 2.252 3.578 0.000) 4.227 3.827 ( -0.601 -5.648 0.000) 5.680 3.827 ( 0.601 -5.648 0.000) 5.680 4.199 ( -1.023 -5.772 0.000) 5.862 4.199 ( 1.023 -5.772 0.000) 5.862 4.500 ( -3.081 -5.313 0.000) 6.142 4.500 ( 3.081 -5.313 0.000) 6.142 4.767 ( -0.737 7.116 0.000) 7.154 4.767 ( 0.737 7.116 0.000) 7.154 4.815 ( -1.009 5.667 0.000) 5.757 4.815 ( 1.009 5.667 0.000) 5.757 5.209 ( -3.935 0.197 0.000) 3.939 5.209 ( 3.935 0.197 0.000) 3.939 5.322 ( -1.314 4.098 0.000) 4.304 5.322 ( 1.314 4.098 0.000) 4.304 5.407 ( -0.335 0.912 0.000) 0.971 5.407 ( 0.335 0.912 0.000) 0.971 5.508 ( -5.411 3.740 0.000) 6.578 5.508 ( 5.411 3.740 0.000) 6.578 5.598 ( -4.414 -1.329 0.000) 4.609 5.598 ( 4.414 -1.329 0.000) 4.609 5.719 ( -1.553 -6.551 0.000) 6.733 5.719 ( 1.553 -6.551 0.000) 6.733 6.201 ( -1.075 -6.080 0.000) 6.174 6.201 ( 1.075 -6.080 0.000) 6.174 6.256 ( -1.556 -12.127 0.000) 12.226 6.256 ( 1.556 -12.127 0.000) 12.226 11.870 ( -0.425 -1.695 0.000) 1.747 11.870 ( 0.425 -1.695 0.000) 1.747 12.013 ( -0.641 -2.476 0.000) 2.558 12.013 ( 0.641 -2.476 0.000) 2.558 13.423 ( -4.574 -1.461 0.000) 4.802 13.423 ( 4.574 -1.461 0.000) 4.802 13.547 ( -1.665 -4.746 0.000) 5.030 13.547 ( 1.665 -4.746 0.000) 5.030 13.776 ( -0.173 4.762 0.000) 4.765 13.776 ( 0.173 4.762 0.000) 4.765 13.893 ( -4.523 9.118 0.000) 10.178 13.893 ( 4.523 9.118 0.000) 10.178 14.451 ( -1.535 -2.327 0.000) 2.788 14.451 ( 1.535 -2.327 0.000) 2.788 14.641 ( -5.252 -6.120 0.000) 8.064 14.641 ( 5.252 -6.120 0.000) 8.064 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 0.000 10.803 0.000) 10.803 0.884 ( 0.000 -3.224 0.000) 3.224 0.929 ( 0.000 15.872 0.000) 15.872 0.985 ( 0.000 1.697 0.000) 1.697 0.995 ( 0.000 3.685 0.000) 3.685 1.314 ( 0.000 11.572 0.000) 11.572 1.506 ( 0.000 24.358 0.000) 24.358 1.537 ( 0.000 12.146 0.000) 12.146 1.635 ( 0.000 0.643 0.000) 0.643 1.675 ( 0.000 -2.405 0.000) 2.405 1.686 ( 0.000 3.967 0.000) 3.967 1.848 ( 0.000 7.189 0.000) 7.189 1.850 ( 0.000 1.518 0.000) 1.518 1.895 ( 0.000 6.736 0.000) 6.736 2.067 ( 0.000 -9.047 0.000) 9.047 2.106 ( 0.000 -3.455 0.000) 3.455 2.155 ( 0.000 6.029 0.000) 6.029 2.160 ( 0.000 4.931 0.000) 4.931 2.169 ( 0.000 4.696 0.000) 4.696 2.268 ( 0.000 3.997 0.000) 3.997 2.406 ( 0.000 3.790 0.000) 3.790 2.424 ( 0.000 1.372 0.000) 1.372 2.478 ( 0.000 -11.380 0.000) 11.380 2.486 ( 0.000 4.698 0.000) 4.698 2.567 ( 0.000 -3.077 0.000) 3.077 2.631 ( 0.000 9.579 0.000) 9.579 2.735 ( 0.000 5.263 0.000) 5.263 2.794 ( 0.000 -1.273 0.000) 1.273 3.095 ( 0.000 -4.081 0.000) 4.081 3.137 ( 0.000 13.075 0.000) 13.075 3.162 ( 0.000 -0.698 0.000) 0.698 3.190 ( 0.000 6.749 0.000) 6.749 3.279 ( 0.000 -2.548 0.000) 2.548 3.510 ( 0.000 9.002 0.000) 9.002 3.545 ( 0.000 2.367 0.000) 2.367 3.547 ( 0.000 -6.898 0.000) 6.898 3.558 ( 0.000 5.790 0.000) 5.790 3.660 ( 0.000 -2.297 0.000) 2.297 3.700 ( 0.000 -1.632 0.000) 1.632 3.711 ( 0.000 16.813 0.000) 16.813 3.777 ( 0.000 -0.857 0.000) 0.857 3.839 ( 0.000 11.146 0.000) 11.146 3.910 ( 0.000 12.708 0.000) 12.708 4.145 ( 0.000 -3.396 0.000) 3.396 4.224 ( 0.000 1.774 0.000) 1.774 4.233 ( 0.000 -0.884 0.000) 0.884 4.296 ( 0.000 -3.762 0.000) 3.762 4.315 ( 0.000 4.877 0.000) 4.877 4.686 ( 0.000 3.903 0.000) 3.903 4.731 ( 0.000 -0.106 0.000) 0.106 4.748 ( 0.000 4.884 0.000) 4.884 4.851 ( 0.000 -0.951 0.000) 0.951 5.109 ( 0.000 -0.486 0.000) 0.486 5.141 ( 0.000 2.610 0.000) 2.610 5.362 ( 0.000 -1.965 0.000) 1.965 5.393 ( 0.000 -0.370 0.000) 0.370 5.432 ( 0.000 2.365 0.000) 2.365 5.451 ( 0.000 -0.654 0.000) 0.654 5.452 ( 0.000 -8.414 0.000) 8.414 5.547 ( 0.000 -11.971 0.000) 11.971 5.574 ( 0.000 6.348 0.000) 6.348 5.612 ( 0.000 2.269 0.000) 2.269 5.707 ( 0.000 -5.494 0.000) 5.494 5.830 ( 0.000 4.024 0.000) 4.024 6.110 ( 0.000 -9.313 0.000) 9.313 6.180 ( 0.000 -4.576 0.000) 4.576 6.197 ( 0.000 -7.163 0.000) 7.163 6.290 ( 0.000 -6.054 0.000) 6.054 11.787 ( 0.000 -1.618 0.000) 1.618 11.812 ( 0.000 -1.972 0.000) 1.972 11.833 ( 0.000 -2.412 0.000) 2.412 11.879 ( 0.000 -3.431 0.000) 3.431 13.290 ( 0.000 1.746 0.000) 1.746 13.416 ( 0.000 0.140 0.000) 0.140 13.518 ( 0.000 -4.261 0.000) 4.261 13.569 ( 0.000 -3.805 0.000) 3.805 13.755 ( 0.000 1.756 0.000) 1.756 13.850 ( 0.000 5.363 0.000) 5.363 14.031 ( 0.000 9.112 0.000) 9.112 14.051 ( 0.000 -6.954 0.000) 6.954 14.297 ( 0.000 -8.272 0.000) 8.272 14.308 ( 0.000 -0.685 0.000) 0.685 14.624 ( 0.000 1.888 0.000) 1.888 14.656 ( 0.000 2.205 0.000) 2.205 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.17 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 9.850 9.586 0.000) 13.745 0.937 ( 4.251 9.852 0.000) 10.730 0.943 ( 5.567 -2.199 0.000) 5.986 1.018 ( 3.355 1.157 0.000) 3.549 1.098 ( 5.661 4.236 0.000) 7.070 1.427 ( 8.088 6.251 0.000) 10.222 1.530 ( -0.052 10.241 0.000) 10.241 1.653 ( 7.965 12.006 0.000) 14.408 1.654 ( 2.719 3.171 0.000) 4.177 1.670 ( 1.438 2.123 0.000) 2.564 1.759 ( 10.904 8.265 0.000) 13.682 1.838 ( 2.171 3.690 0.000) 4.282 1.876 ( 3.088 5.860 0.000) 6.624 1.942 ( -0.256 3.287 0.000) 3.297 1.982 ( -3.943 -1.992 0.000) 4.417 2.135 ( -1.297 5.936 0.000) 6.076 2.145 ( 2.187 9.243 0.000) 9.498 2.215 ( 10.004 -2.462 0.000) 10.303 2.295 ( 1.392 0.793 0.000) 1.602 2.309 ( 10.113 1.782 0.000) 10.269 2.359 ( -5.333 3.359 0.000) 6.302 2.450 ( -1.446 4.733 0.000) 4.949 2.452 ( 2.851 1.611 0.000) 3.275 2.515 ( 4.204 -8.525 0.000) 9.506 2.611 ( 1.883 0.664 0.000) 1.997 2.625 ( -1.360 6.257 0.000) 6.403 2.720 ( 0.571 5.602 0.000) 5.631 2.774 ( -1.802 -1.096 0.000) 2.109 2.999 ( -8.493 9.063 0.000) 12.420 3.058 ( -3.928 -2.442 0.000) 4.625 3.075 ( -6.400 3.531 0.000) 7.310 3.240 ( -3.955 -2.979 0.000) 4.951 3.288 ( 4.306 3.743 0.000) 5.705 3.445 ( -4.671 6.449 0.000) 7.963 3.522 ( -1.371 -3.701 0.000) 3.947 3.533 ( 0.015 4.325 0.000) 4.325 3.619 ( 3.176 3.409 0.000) 4.660 3.647 ( -3.317 -2.698 0.000) 4.276 3.690 ( -0.198 -2.553 0.000) 2.560 3.733 ( 0.025 6.419 0.000) 6.419 3.744 ( -0.912 10.718 0.000) 10.756 3.815 ( -1.561 12.804 0.000) 12.899 3.921 ( 0.194 13.606 0.000) 13.607 4.078 ( -5.771 5.679 0.000) 8.097 4.173 ( -0.640 1.488 0.000) 1.620 4.193 ( -2.814 0.987 0.000) 2.982 4.306 ( 0.855 -4.555 0.000) 4.634 4.452 ( 5.533 -3.925 0.000) 6.784 4.732 ( 4.702 4.464 0.000) 6.484 4.746 ( 2.998 6.462 0.000) 7.123 4.840 ( 6.777 -0.855 0.000) 6.831 4.875 ( 2.476 0.292 0.000) 2.493 5.110 ( 0.348 -0.548 0.000) 0.649 5.162 ( 2.695 1.022 0.000) 2.883 5.384 ( 0.130 -2.251 0.000) 2.255 5.397 ( 0.124 1.080 0.000) 1.087 5.423 ( -0.002 -0.951 0.000) 0.951 5.447 ( 0.562 2.212 0.000) 2.282 5.456 ( 0.546 -10.388 0.000) 10.402 5.544 ( -0.390 -11.496 0.000) 11.503 5.570 ( -0.401 7.076 0.000) 7.088 5.606 ( -0.600 2.416 0.000) 2.489 5.686 ( -2.433 -5.588 0.000) 6.094 5.797 ( -3.462 3.985 0.000) 5.279 6.059 ( -4.883 -10.694 0.000) 11.756 6.112 ( -6.018 -6.326 0.000) 8.731 6.162 ( -4.014 -7.086 0.000) 8.144 6.232 ( -5.582 -6.274 0.000) 8.398 11.797 ( 1.042 -1.430 0.000) 1.770 11.818 ( 0.576 -1.795 0.000) 1.886 11.867 ( 2.985 -2.948 0.000) 4.196 11.899 ( 1.852 -3.619 0.000) 4.065 13.297 ( 0.966 1.316 0.000) 1.633 13.419 ( 0.303 -0.415 0.000) 0.514 13.509 ( -0.976 -4.360 0.000) 4.468 13.540 ( -2.860 -3.495 0.000) 4.516 13.788 ( 3.038 1.879 0.000) 3.573 13.857 ( 0.751 5.339 0.000) 5.392 14.039 ( 0.632 8.756 0.000) 8.779 14.057 ( 0.505 -5.431 0.000) 5.455 14.309 ( 1.297 -6.184 0.000) 6.319 14.339 ( 3.357 -2.665 0.000) 4.287 14.565 ( -4.745 3.617 0.000) 5.966 14.657 ( -1.137 -0.758 0.000) 1.367 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 8.968 6.138 0.000) 10.867 1.009 ( 2.102 0.701 0.000) 2.215 1.045 ( 4.563 -1.991 0.000) 4.979 1.103 ( 2.491 -2.154 0.000) 3.293 1.203 ( 9.095 11.107 0.000) 14.355 1.473 ( -0.932 6.740 0.000) 6.804 1.573 ( 2.416 5.203 0.000) 5.737 1.672 ( -1.000 2.109 0.000) 2.334 1.703 ( 1.020 2.384 0.000) 2.594 1.704 ( -0.166 1.117 0.000) 1.129 1.879 ( -3.050 2.244 0.000) 3.787 1.898 ( -1.047 3.896 0.000) 4.035 1.915 ( 5.528 4.760 0.000) 7.295 1.991 ( 7.082 5.165 0.000) 8.765 2.049 ( 4.548 1.968 0.000) 4.956 2.192 ( 10.872 9.040 0.000) 14.139 2.226 ( -8.746 4.959 0.000) 10.054 2.253 ( 7.592 7.375 0.000) 10.585 2.314 ( 1.281 -2.172 0.000) 2.521 2.421 ( 10.485 1.595 0.000) 10.606 2.434 ( 5.332 5.368 0.000) 7.566 2.466 ( 2.279 3.866 0.000) 4.488 2.518 ( 2.509 7.863 0.000) 8.254 2.538 ( -5.705 8.943 0.000) 10.607 2.623 ( 7.429 -6.788 0.000) 10.063 2.674 ( 5.009 1.002 0.000) 5.109 2.754 ( 0.011 -0.124 0.000) 0.125 2.794 ( 1.687 -0.349 0.000) 1.723 2.860 ( -3.833 8.040 0.000) 8.908 2.960 ( -6.036 0.210 0.000) 6.040 3.003 ( -0.211 1.538 0.000) 1.553 3.156 ( -4.360 -3.769 0.000) 5.764 3.322 ( -0.758 2.902 0.000) 2.999 3.349 ( -5.605 6.523 0.000) 8.600 3.530 ( 2.383 -1.500 0.000) 2.815 3.546 ( 1.005 2.290 0.000) 2.501 3.560 ( -3.959 -1.897 0.000) 4.390 3.638 ( -1.494 -0.663 0.000) 1.635 3.690 ( -0.852 -4.851 0.000) 4.925 3.697 ( -2.005 -3.054 0.000) 3.653 3.766 ( 1.114 19.919 0.000) 19.950 3.790 ( -0.964 16.595 0.000) 16.623 3.910 ( -0.536 16.936 0.000) 16.944 3.994 ( -3.662 9.964 0.000) 10.615 4.147 ( -1.685 0.816 0.000) 1.872 4.159 ( -1.086 2.527 0.000) 2.751 4.323 ( 1.274 -5.879 0.000) 6.015 4.456 ( -4.088 -3.792 0.000) 5.576 4.832 ( 5.622 7.542 0.000) 9.407 4.842 ( 6.610 5.862 0.000) 8.835 4.924 ( 2.011 3.098 0.000) 3.694 4.943 ( 3.491 1.338 0.000) 3.738 5.131 ( 2.208 -0.939 0.000) 2.400 5.227 ( 2.580 -1.334 0.000) 2.904 5.331 ( -3.071 -1.762 0.000) 3.541 5.384 ( -1.660 1.209 0.000) 2.054 5.461 ( 2.411 -0.026 0.000) 2.412 5.476 ( 1.546 -12.451 0.000) 12.547 5.479 ( 2.951 1.130 0.000) 3.160 5.533 ( -0.651 -9.994 0.000) 10.015 5.557 ( -1.335 9.048 0.000) 9.146 5.593 ( -0.679 2.592 0.000) 2.680 5.620 ( -4.061 -5.474 0.000) 6.816 5.709 ( -5.859 3.839 0.000) 7.004 5.971 ( -3.570 -14.241 0.000) 14.682 6.001 ( -5.053 -10.433 0.000) 11.592 6.077 ( -4.126 -7.933 0.000) 8.942 6.118 ( -5.864 -7.021 0.000) 9.148 11.819 ( 1.198 -1.258 0.000) 1.737 11.830 ( 0.600 -1.502 0.000) 1.617 11.919 ( 2.312 -3.408 0.000) 4.118 11.933 ( 1.483 -3.794 0.000) 4.074 13.331 ( 2.705 0.104 0.000) 2.707 13.427 ( 0.403 -1.610 0.000) 1.660 13.476 ( -3.548 -2.856 0.000) 4.554 13.485 ( -1.468 -4.266 0.000) 4.512 13.844 ( 2.570 2.929 0.000) 3.897 13.873 ( 0.760 4.890 0.000) 4.949 14.047 ( 0.333 7.571 0.000) 7.578 14.062 ( -0.089 -1.069 0.000) 1.073 14.343 ( 2.352 -4.625 0.000) 5.189 14.424 ( 5.450 -3.365 0.000) 6.405 14.474 ( -4.741 2.000 0.000) 5.145 14.610 ( -3.744 -2.857 0.000) 4.710 ======================= Grid point 17 (12/48) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -3.029 2.354 0.000) 3.836 1.005 ( 3.029 2.354 0.000) 3.836 1.101 ( -1.678 -2.467 0.000) 2.984 1.101 ( 1.678 -2.467 0.000) 2.984 1.392 ( -8.730 9.218 0.000) 12.696 1.392 ( 8.730 9.218 0.000) 12.696 1.620 ( -3.531 2.724 0.000) 4.460 1.620 ( 3.531 2.724 0.000) 4.460 1.699 ( -0.160 2.207 0.000) 2.213 1.699 ( 0.160 2.207 0.000) 2.213 1.870 ( -1.391 3.307 0.000) 3.587 1.870 ( 1.391 3.307 0.000) 3.587 2.042 ( -6.288 3.638 0.000) 7.265 2.042 ( 6.288 3.638 0.000) 7.265 2.079 ( -4.059 3.675 0.000) 5.476 2.079 ( 4.059 3.675 0.000) 5.476 2.304 ( -1.395 -1.621 0.000) 2.139 2.304 ( 1.395 -1.621 0.000) 2.139 2.402 ( -6.483 4.152 0.000) 7.699 2.402 ( 6.483 4.152 0.000) 7.699 2.509 ( -1.066 9.198 0.000) 9.260 2.509 ( 1.066 9.198 0.000) 9.260 2.613 ( -5.905 4.664 0.000) 7.524 2.613 ( 5.905 4.664 0.000) 7.524 2.640 ( -6.425 5.220 0.000) 8.278 2.640 ( 6.425 5.220 0.000) 8.278 2.771 ( -1.408 -2.304 0.000) 2.700 2.771 ( 1.408 -2.304 0.000) 2.700 2.888 ( -1.614 2.721 0.000) 3.164 2.888 ( 1.614 2.721 0.000) 3.164 3.070 ( -5.797 -1.970 0.000) 6.123 3.070 ( 5.797 -1.970 0.000) 6.123 3.289 ( -0.705 5.060 0.000) 5.108 3.289 ( 0.705 5.060 0.000) 5.108 3.543 ( -1.395 -0.162 0.000) 1.404 3.543 ( 1.395 -0.162 0.000) 1.404 3.590 ( -3.272 -0.787 0.000) 3.366 3.590 ( 3.272 -0.787 0.000) 3.366 3.667 ( -0.191 -6.690 0.000) 6.692 3.667 ( 0.191 -6.690 0.000) 6.692 3.781 ( -0.427 20.072 0.000) 20.076 3.781 ( 0.427 20.072 0.000) 20.076 3.933 ( -2.837 13.991 0.000) 14.276 3.933 ( 2.837 13.991 0.000) 14.276 4.139 ( -0.714 3.012 0.000) 3.096 4.139 ( 0.714 3.012 0.000) 3.096 4.368 ( -3.989 -5.332 0.000) 6.659 4.368 ( 3.989 -5.332 0.000) 6.659 4.918 ( -2.885 6.228 0.000) 6.864 4.918 ( 2.885 6.228 0.000) 6.864 4.944 ( -3.407 5.464 0.000) 6.439 4.944 ( 3.407 5.464 0.000) 6.439 5.193 ( -4.098 -1.511 0.000) 4.368 5.193 ( 4.098 -1.511 0.000) 4.368 5.343 ( -2.562 -1.088 0.000) 2.783 5.343 ( 2.562 -1.088 0.000) 2.783 5.502 ( -0.451 -9.807 0.000) 9.817 5.502 ( 0.451 -9.807 0.000) 9.817 5.507 ( -2.518 0.630 0.000) 2.596 5.507 ( 2.518 0.630 0.000) 2.596 5.574 ( -2.928 1.217 0.000) 3.171 5.574 ( 2.928 1.217 0.000) 3.171 5.598 ( -3.776 3.262 0.000) 4.990 5.598 ( 3.776 3.262 0.000) 4.990 5.946 ( -0.850 -14.682 0.000) 14.706 5.946 ( 0.850 -14.682 0.000) 14.706 6.046 ( -1.314 -7.805 0.000) 7.915 6.046 ( 1.314 -7.805 0.000) 7.915 11.834 ( -0.270 -1.290 0.000) 1.318 11.834 ( 0.270 -1.290 0.000) 1.318 11.944 ( -0.349 -3.677 0.000) 3.694 11.944 ( 0.349 -3.677 0.000) 3.694 13.392 ( -3.621 -1.220 0.000) 3.821 13.392 ( 3.621 -1.220 0.000) 3.821 13.459 ( -1.172 -3.510 0.000) 3.700 13.459 ( 1.172 -3.510 0.000) 3.700 13.875 ( -0.748 4.060 0.000) 4.128 13.875 ( 0.748 4.060 0.000) 4.128 14.055 ( -0.533 4.290 0.000) 4.323 14.055 ( 0.533 4.290 0.000) 4.323 14.397 ( -3.537 -1.766 0.000) 3.954 14.397 ( 3.537 -1.766 0.000) 3.954 14.526 ( -5.277 -3.536 0.000) 6.352 14.526 ( 5.277 -3.536 0.000) 6.352 ======================= Grid point 21 (13/48) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 5.190 0.000) 5.190 0.835 ( 0.000 -2.069 0.000) 2.069 0.972 ( 0.000 1.493 0.000) 1.493 1.002 ( 0.000 -0.523 0.000) 0.523 1.387 ( 0.000 18.423 0.000) 18.423 1.619 ( 0.000 14.943 0.000) 14.943 1.628 ( 0.000 -2.844 0.000) 2.844 1.663 ( 0.000 4.158 0.000) 4.158 1.703 ( 0.000 0.964 0.000) 0.964 1.725 ( 0.000 0.492 0.000) 0.492 1.827 ( 0.000 -10.429 0.000) 10.429 1.862 ( 0.000 3.210 0.000) 3.210 1.899 ( 0.000 11.379 0.000) 11.379 1.942 ( 0.000 -0.695 0.000) 0.695 1.977 ( 0.000 -13.201 0.000) 13.201 1.998 ( 0.000 4.536 0.000) 4.536 2.095 ( 0.000 -6.769 0.000) 6.769 2.095 ( 0.000 -6.751 0.000) 6.751 2.243 ( 0.000 2.556 0.000) 2.556 2.316 ( 0.000 -4.853 0.000) 4.853 2.319 ( 0.000 8.475 0.000) 8.475 2.468 ( 0.000 -4.849 0.000) 4.849 2.546 ( 0.000 3.692 0.000) 3.692 2.563 ( 0.000 1.989 0.000) 1.989 2.670 ( 0.000 12.557 0.000) 12.557 2.796 ( 0.000 4.667 0.000) 4.667 2.819 ( 0.000 2.009 0.000) 2.009 2.823 ( 0.000 0.869 0.000) 0.869 3.001 ( 0.000 -1.875 0.000) 1.875 3.121 ( 0.000 -9.311 0.000) 9.311 3.201 ( 0.000 4.975 0.000) 4.975 3.307 ( 0.000 3.681 0.000) 3.681 3.323 ( 0.000 3.601 0.000) 3.601 3.362 ( 0.000 -8.913 0.000) 8.913 3.601 ( 0.000 2.980 0.000) 2.980 3.615 ( 0.000 1.278 0.000) 1.278 3.629 ( 0.000 -0.246 0.000) 0.246 3.632 ( 0.000 2.805 0.000) 2.805 3.651 ( 0.000 -2.039 0.000) 2.039 3.707 ( 0.000 -3.943 0.000) 3.943 4.038 ( 0.000 3.597 0.000) 3.597 4.058 ( 0.000 9.334 0.000) 9.334 4.084 ( 0.000 -2.206 0.000) 2.206 4.155 ( 0.000 -0.107 0.000) 0.107 4.340 ( 0.000 9.873 0.000) 9.873 4.343 ( 0.000 11.096 0.000) 11.096 4.345 ( 0.000 9.046 0.000) 9.046 4.418 ( 0.000 2.876 0.000) 2.876 4.752 ( 0.000 3.595 0.000) 3.595 4.774 ( 0.000 5.994 0.000) 5.994 4.842 ( 0.000 1.253 0.000) 1.253 4.845 ( 0.000 0.883 0.000) 0.883 5.033 ( 0.000 -6.436 0.000) 6.436 5.129 ( 0.000 -16.138 0.000) 16.138 5.181 ( 0.000 -0.779 0.000) 0.779 5.278 ( 0.000 -6.595 0.000) 6.595 5.290 ( 0.000 -2.762 0.000) 2.762 5.365 ( 0.000 -6.452 0.000) 6.452 5.451 ( 0.000 1.536 0.000) 1.536 5.496 ( 0.000 -4.048 0.000) 4.048 5.525 ( 0.000 3.244 0.000) 3.244 5.591 ( 0.000 -3.014 0.000) 3.014 5.802 ( 0.000 5.891 0.000) 5.891 5.871 ( 0.000 -0.519 0.000) 0.519 6.046 ( 0.000 3.108 0.000) 3.108 6.097 ( 0.000 -1.906 0.000) 1.906 6.105 ( 0.000 -2.247 0.000) 2.247 6.158 ( 0.000 -6.214 0.000) 6.214 11.768 ( 0.000 -0.038 0.000) 0.038 11.787 ( 0.000 -1.704 0.000) 1.704 11.789 ( 0.000 -0.003 0.000) 0.003 11.815 ( 0.000 -2.332 0.000) 2.332 13.341 ( 0.000 3.119 0.000) 3.119 13.422 ( 0.000 -4.410 0.000) 4.410 13.435 ( 0.000 1.725 0.000) 1.725 13.490 ( 0.000 -3.333 0.000) 3.333 13.809 ( 0.000 3.567 0.000) 3.567 13.911 ( 0.000 -5.914 0.000) 5.914 13.966 ( 0.000 5.784 0.000) 5.784 14.102 ( 0.000 -6.278 0.000) 6.278 14.215 ( 0.000 4.406 0.000) 4.406 14.287 ( 0.000 -1.818 0.000) 1.818 14.666 ( 0.000 1.710 0.000) 1.710 14.683 ( 0.000 0.243 0.000) 0.243 ======================= Grid point 22 (14/48) ======================= q-point: ( 0.17 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 7.787 4.223 0.000) 8.858 0.907 ( 6.368 -1.500 0.000) 6.542 0.990 ( 1.831 1.444 0.000) 2.332 1.024 ( 2.089 -1.143 0.000) 2.381 1.396 ( 1.895 16.287 0.000) 16.396 1.598 ( -1.661 7.174 0.000) 7.364 1.638 ( 0.950 -4.251 0.000) 4.355 1.646 ( 0.657 1.728 0.000) 1.849 1.731 ( 0.839 5.063 0.000) 5.132 1.738 ( 0.734 1.176 0.000) 1.386 1.819 ( -0.444 -8.651 0.000) 8.662 1.889 ( -1.580 -3.910 0.000) 4.217 1.982 ( 7.373 5.385 0.000) 9.131 2.008 ( 4.027 5.499 0.000) 6.816 2.024 ( 11.034 10.009 0.000) 14.897 2.128 ( 4.855 -5.782 0.000) 7.550 2.171 ( 14.295 -7.521 0.000) 16.153 2.188 ( 6.533 -5.204 0.000) 8.353 2.256 ( 1.909 2.668 0.000) 3.280 2.331 ( 2.031 -4.972 0.000) 5.371 2.342 ( 3.837 6.651 0.000) 7.678 2.432 ( -3.049 -0.420 0.000) 3.078 2.552 ( 0.087 3.258 0.000) 3.259 2.582 ( 2.745 -0.892 0.000) 2.886 2.687 ( 1.818 11.348 0.000) 11.493 2.768 ( -2.809 4.728 0.000) 5.500 2.806 ( -1.378 1.301 0.000) 1.894 2.818 ( -0.193 2.536 0.000) 2.543 2.972 ( -3.055 -2.693 0.000) 4.073 3.086 ( -3.504 -8.968 0.000) 9.628 3.119 ( -7.002 5.567 0.000) 8.946 3.188 ( -9.121 2.177 0.000) 9.378 3.346 ( 2.345 1.463 0.000) 2.764 3.400 ( 2.079 -5.386 0.000) 5.774 3.565 ( -3.161 4.251 0.000) 5.298 3.609 ( -1.689 2.959 0.000) 3.407 3.612 ( -2.308 -0.106 0.000) 2.311 3.624 ( -0.353 -1.027 0.000) 1.086 3.634 ( -2.169 -2.014 0.000) 2.960 3.683 ( -2.206 -3.404 0.000) 4.056 4.036 ( 0.292 3.679 0.000) 3.690 4.070 ( -1.125 -1.382 0.000) 1.783 4.075 ( 0.923 7.915 0.000) 7.969 4.168 ( 0.346 -1.390 0.000) 1.433 4.329 ( -0.980 11.203 0.000) 11.246 4.346 ( 0.640 12.327 0.000) 12.344 4.358 ( 1.678 12.172 0.000) 12.287 4.476 ( 4.382 2.044 0.000) 4.836 4.823 ( 4.961 5.560 0.000) 7.452 4.831 ( 7.406 2.701 0.000) 7.883 4.885 ( 4.017 1.210 0.000) 4.196 4.896 ( 5.463 3.667 0.000) 6.580 5.033 ( 0.200 -6.646 0.000) 6.649 5.134 ( 0.499 -16.487 0.000) 16.495 5.152 ( -2.526 -3.112 0.000) 4.008 5.278 ( -1.012 -4.929 0.000) 5.031 5.301 ( 1.839 -5.835 0.000) 6.118 5.347 ( -1.521 -5.953 0.000) 6.144 5.446 ( -0.728 1.663 0.000) 1.815 5.495 ( -0.151 -4.218 0.000) 4.220 5.529 ( 0.629 3.112 0.000) 3.175 5.590 ( -0.014 -2.771 0.000) 2.771 5.779 ( -2.447 5.643 0.000) 6.151 5.842 ( -3.072 -0.244 0.000) 3.082 5.983 ( -6.264 3.282 0.000) 7.072 6.026 ( -6.998 -1.318 0.000) 7.121 6.050 ( -5.686 -3.335 0.000) 6.592 6.098 ( -5.929 -6.290 0.000) 8.644 11.783 ( 1.476 0.297 0.000) 1.506 11.799 ( 0.990 0.241 0.000) 1.019 11.810 ( 2.178 -2.160 0.000) 3.067 11.830 ( 1.462 -2.574 0.000) 2.960 13.340 ( 0.006 2.757 0.000) 2.758 13.415 ( -0.721 -4.198 0.000) 4.259 13.426 ( -0.865 1.201 0.000) 1.480 13.470 ( -1.969 -2.853 0.000) 3.467 13.841 ( 3.030 3.327 0.000) 4.500 13.935 ( 2.415 -5.472 0.000) 5.981 13.970 ( 0.333 5.567 0.000) 5.577 14.097 ( -0.572 -5.464 0.000) 5.494 14.245 ( 3.061 3.650 0.000) 4.763 14.311 ( 2.643 -1.823 0.000) 3.211 14.628 ( -3.917 2.234 0.000) 4.510 14.655 ( -3.071 -0.316 0.000) 3.087 ======================= Grid point 23 (15/48) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 5.566 2.473 0.000) 6.090 1.016 ( 4.538 -0.943 0.000) 4.635 1.029 ( 1.980 1.223 0.000) 2.327 1.061 ( 1.463 -1.642 0.000) 2.199 1.471 ( 6.008 12.721 0.000) 14.068 1.589 ( 0.636 5.259 0.000) 5.297 1.662 ( 1.429 -3.027 0.000) 3.347 1.678 ( 2.343 -1.240 0.000) 2.651 1.724 ( -1.719 5.272 0.000) 5.545 1.739 ( -0.595 1.223 0.000) 1.360 1.810 ( -0.712 -7.221 0.000) 7.256 1.848 ( -2.882 -4.058 0.000) 4.978 2.049 ( 3.643 4.880 0.000) 6.090 2.117 ( 4.614 2.848 0.000) 5.422 2.151 ( 0.836 5.856 0.000) 5.916 2.227 ( 3.470 0.516 0.000) 3.508 2.250 ( 0.424 -2.497 0.000) 2.533 2.317 ( 4.557 -0.589 0.000) 4.595 2.358 ( -3.469 6.098 0.000) 7.016 2.448 ( 13.332 -0.824 0.000) 13.358 2.456 ( 1.736 -2.686 0.000) 3.198 2.482 ( 14.583 -5.949 0.000) 15.750 2.591 ( 6.399 5.957 0.000) 8.743 2.659 ( 3.909 -0.176 0.000) 3.913 2.711 ( -1.207 4.633 0.000) 4.787 2.722 ( 0.916 9.435 0.000) 9.479 2.782 ( -2.304 -1.528 0.000) 2.765 2.837 ( 2.323 7.416 0.000) 7.772 2.893 ( -4.763 -5.251 0.000) 7.089 3.010 ( -3.025 5.018 0.000) 5.859 3.022 ( -2.029 -7.906 0.000) 8.162 3.049 ( -5.199 1.368 0.000) 5.376 3.377 ( 1.104 2.465 0.000) 2.701 3.449 ( 2.628 -4.481 0.000) 5.195 3.489 ( -4.899 5.465 0.000) 7.339 3.553 ( -2.126 0.518 0.000) 2.189 3.574 ( -2.288 -1.813 0.000) 2.919 3.586 ( -2.604 -3.091 0.000) 4.042 3.598 ( -2.428 0.242 0.000) 2.440 3.637 ( -2.895 -2.117 0.000) 3.587 4.049 ( -0.448 2.048 0.000) 2.097 4.055 ( 1.026 1.762 0.000) 2.039 4.065 ( -1.857 4.794 0.000) 5.141 4.142 ( -2.809 -1.236 0.000) 3.069 4.338 ( 2.106 13.724 0.000) 13.885 4.379 ( 2.781 13.920 0.000) 14.195 4.385 ( 0.827 14.406 0.000) 14.430 4.513 ( -1.222 4.992 0.000) 5.140 4.934 ( 6.034 3.743 0.000) 7.101 4.957 ( 4.822 2.141 0.000) 5.276 4.971 ( 4.319 1.804 0.000) 4.681 5.012 ( 4.919 9.331 0.000) 10.548 5.053 ( 2.636 -6.611 0.000) 7.117 5.123 ( 0.927 -12.067 0.000) 12.103 5.149 ( 1.292 -16.052 0.000) 16.103 5.230 ( -4.038 -5.148 0.000) 6.542 5.328 ( -0.356 -3.056 0.000) 3.077 5.356 ( 3.994 -8.742 0.000) 9.611 5.416 ( -2.820 1.906 0.000) 3.404 5.484 ( -1.419 -5.143 0.000) 5.336 5.560 ( 3.088 2.411 0.000) 3.918 5.596 ( 1.039 -1.457 0.000) 1.790 5.718 ( -3.917 4.996 0.000) 6.348 5.763 ( -5.369 0.618 0.000) 5.404 5.854 ( -6.445 3.367 0.000) 7.271 5.875 ( -8.006 -0.861 0.000) 8.052 5.932 ( -5.627 -5.329 0.000) 7.750 5.973 ( -6.557 -6.574 0.000) 9.285 11.812 ( 1.421 0.736 0.000) 1.600 11.819 ( 0.971 0.647 0.000) 1.167 11.851 ( 1.861 -2.749 0.000) 3.320 11.858 ( 1.326 -2.922 0.000) 3.209 13.349 ( 1.057 1.635 0.000) 1.947 13.402 ( -0.476 -3.362 0.000) 3.396 13.409 ( -0.993 -0.057 0.000) 0.995 13.426 ( -2.495 -1.707 0.000) 3.024 13.904 ( 3.360 3.177 0.000) 4.625 13.972 ( -0.322 4.741 0.000) 4.752 13.988 ( 3.054 -4.566 0.000) 5.493 14.078 ( -1.556 -4.354 0.000) 4.624 14.320 ( 4.949 3.102 0.000) 5.841 14.381 ( 4.802 -1.992 0.000) 5.199 14.534 ( -5.886 2.887 0.000) 6.555 14.578 ( -5.019 -1.234 0.000) 5.169 ======================= Grid point 24 (16/48) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -0.805 1.229 0.000) 1.469 1.045 ( 0.805 1.229 0.000) 1.469 1.066 ( -1.075 -1.008 0.000) 1.474 1.066 ( 1.075 -1.008 0.000) 1.474 1.579 ( -3.793 8.266 0.000) 9.094 1.579 ( 3.793 8.266 0.000) 9.094 1.680 ( -1.338 1.718 0.000) 2.177 1.680 ( 1.338 1.718 0.000) 2.177 1.719 ( -1.713 0.266 0.000) 1.733 1.719 ( 1.713 0.266 0.000) 1.733 1.807 ( -1.003 -6.101 0.000) 6.183 1.807 ( 1.003 -6.101 0.000) 6.183 2.115 ( -3.312 4.075 0.000) 5.251 2.115 ( 3.312 4.075 0.000) 5.251 2.208 ( -4.587 -2.410 0.000) 5.181 2.208 ( 4.587 -2.410 0.000) 5.181 2.279 ( -3.622 7.063 0.000) 7.938 2.279 ( 3.622 7.063 0.000) 7.938 2.412 ( -4.996 -3.105 0.000) 5.882 2.412 ( 4.996 -3.105 0.000) 5.882 2.654 ( -4.419 2.379 0.000) 5.019 2.654 ( 4.419 2.379 0.000) 5.019 2.673 ( -7.584 0.210 0.000) 7.587 2.673 ( 7.584 0.210 0.000) 7.587 2.710 ( -2.236 3.407 0.000) 4.076 2.710 ( 2.236 3.407 0.000) 4.076 2.762 ( -5.337 -0.147 0.000) 5.339 2.762 ( 5.337 -0.147 0.000) 5.339 2.941 ( -5.158 3.790 0.000) 6.400 2.941 ( 5.158 3.790 0.000) 6.400 3.025 ( -0.624 -3.104 0.000) 3.166 3.025 ( 0.624 -3.104 0.000) 3.166 3.403 ( -3.226 5.288 0.000) 6.194 3.403 ( 3.226 5.288 0.000) 6.194 3.507 ( -4.332 -4.252 0.000) 6.070 3.507 ( 4.332 -4.252 0.000) 6.070 3.563 ( -0.847 -0.496 0.000) 0.982 3.563 ( 0.847 -0.496 0.000) 0.982 3.576 ( -3.067 -1.360 0.000) 3.355 3.576 ( 3.067 -1.360 0.000) 3.355 4.040 ( -0.247 3.160 0.000) 3.169 4.040 ( 0.247 3.160 0.000) 3.169 4.090 ( -2.416 0.701 0.000) 2.516 4.090 ( 2.416 0.701 0.000) 2.516 4.380 ( -1.493 14.330 0.000) 14.408 4.380 ( 1.493 14.330 0.000) 14.408 4.447 ( -4.593 11.527 0.000) 12.408 4.447 ( 4.593 11.527 0.000) 12.408 4.997 ( -0.398 0.626 0.000) 0.741 4.997 ( 0.398 0.626 0.000) 0.741 5.026 ( -1.813 1.481 0.000) 2.341 5.026 ( 1.813 1.481 0.000) 2.341 5.137 ( -5.191 -3.763 0.000) 6.411 5.137 ( 5.191 -3.763 0.000) 6.411 5.170 ( -0.157 -12.076 0.000) 12.077 5.170 ( 0.157 -12.076 0.000) 12.077 5.349 ( -3.303 0.425 0.000) 3.330 5.349 ( 3.303 0.425 0.000) 3.330 5.434 ( -3.881 -7.467 0.000) 8.415 5.434 ( 3.881 -7.467 0.000) 8.415 5.641 ( -4.064 2.130 0.000) 4.589 5.641 ( 4.064 2.130 0.000) 4.589 5.650 ( -6.163 1.131 0.000) 6.266 5.650 ( 6.163 1.131 0.000) 6.266 5.789 ( -0.334 1.538 0.000) 1.574 5.789 ( 0.334 1.538 0.000) 1.574 5.891 ( -1.554 -6.528 0.000) 6.710 5.891 ( 1.554 -6.528 0.000) 6.710 11.828 ( -0.151 0.860 0.000) 0.873 11.828 ( 0.151 0.860 0.000) 0.873 11.870 ( -0.163 -3.001 0.000) 3.005 11.870 ( 0.163 -3.001 0.000) 3.005 13.378 ( -2.074 0.114 0.000) 2.077 13.378 ( 2.074 0.114 0.000) 2.077 13.400 ( -0.340 -1.958 0.000) 1.987 13.400 ( 0.340 -1.958 0.000) 1.987 13.953 ( -1.856 3.707 0.000) 4.146 13.953 ( 1.856 3.707 0.000) 4.146 14.040 ( -2.499 -4.026 0.000) 4.738 14.040 ( 2.499 -4.026 0.000) 4.738 14.422 ( -5.999 3.137 0.000) 6.770 14.422 ( 5.999 3.137 0.000) 6.770 14.479 ( -5.521 -1.915 0.000) 5.843 14.479 ( 5.521 -1.915 0.000) 5.843 ======================= Grid point 49 (17/48) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 0.000 0.000 15.390) 15.390 0.431 ( 0.000 0.000 19.997) 19.997 0.620 ( 0.000 0.000 24.329) 24.329 0.915 ( 0.000 0.000 -13.434) 13.434 1.022 ( 0.000 0.000 -0.593) 0.593 1.046 ( 0.000 0.000 -3.077) 3.077 1.147 ( 0.000 0.000 -1.301) 1.301 1.273 ( 0.000 0.000 0.964) 0.964 1.448 ( 0.000 0.000 5.116) 5.116 1.487 ( 0.000 0.000 3.895) 3.895 1.527 ( 0.000 0.000 0.337) 0.337 1.600 ( 0.000 0.000 0.047) 0.047 1.679 ( 0.000 0.000 5.956) 5.956 1.763 ( 0.000 0.000 3.700) 3.700 1.941 ( 0.000 0.000 1.171) 1.171 1.948 ( 0.000 0.000 0.944) 0.944 1.993 ( 0.000 0.000 -0.195) 0.195 2.057 ( 0.000 0.000 2.446) 2.446 2.059 ( 0.000 0.000 4.358) 4.358 2.178 ( 0.000 0.000 -3.688) 3.688 2.371 ( 0.000 0.000 2.967) 2.967 2.394 ( 0.000 0.000 1.572) 1.572 2.428 ( 0.000 0.000 -8.171) 8.171 2.442 ( 0.000 0.000 0.850) 0.850 2.460 ( 0.000 0.000 -9.124) 9.124 2.491 ( 0.000 0.000 -8.965) 8.965 2.560 ( 0.000 0.000 -1.032) 1.032 2.737 ( 0.000 0.000 -10.780) 10.780 2.898 ( 0.000 0.000 2.673) 2.673 2.987 ( 0.000 0.000 -0.064) 0.064 2.996 ( 0.000 0.000 -1.076) 1.076 3.042 ( 0.000 0.000 -1.865) 1.865 3.247 ( 0.000 0.000 -0.732) 0.732 3.267 ( 0.000 0.000 -1.393) 1.393 3.345 ( 0.000 0.000 10.267) 10.267 3.363 ( 0.000 0.000 2.625) 2.625 3.434 ( 0.000 0.000 1.984) 1.984 3.450 ( 0.000 0.000 -1.029) 1.029 3.631 ( 0.000 0.000 -2.165) 2.165 3.673 ( 0.000 0.000 -2.291) 2.291 3.683 ( 0.000 0.000 -3.072) 3.072 3.833 ( 0.000 0.000 -7.008) 7.008 4.083 ( 0.000 0.000 8.114) 8.114 4.123 ( 0.000 0.000 2.548) 2.548 4.290 ( 0.000 0.000 1.049) 1.049 4.310 ( 0.000 0.000 -0.761) 0.761 4.499 ( 0.000 0.000 -0.051) 0.051 4.504 ( 0.000 0.000 -0.304) 0.304 4.509 ( 0.000 0.000 4.296) 4.296 4.740 ( 0.000 0.000 3.056) 3.056 4.801 ( 0.000 0.000 -5.679) 5.679 4.853 ( 0.000 0.000 -1.503) 1.503 5.107 ( 0.000 0.000 0.915) 0.915 5.161 ( 0.000 0.000 -1.397) 1.397 5.176 ( 0.000 0.000 1.935) 1.935 5.282 ( 0.000 0.000 -2.332) 2.332 5.356 ( 0.000 0.000 0.817) 0.817 5.386 ( 0.000 0.000 -0.192) 0.192 5.440 ( 0.000 0.000 3.178) 3.178 5.565 ( 0.000 0.000 2.265) 2.265 5.603 ( 0.000 0.000 -2.492) 2.492 5.662 ( 0.000 0.000 -2.648) 2.648 5.863 ( 0.000 0.000 2.149) 2.149 5.927 ( 0.000 0.000 -0.699) 0.699 6.350 ( 0.000 0.000 1.362) 1.362 6.418 ( 0.000 0.000 -1.235) 1.235 6.425 ( 0.000 0.000 0.145) 0.145 6.446 ( 0.000 0.000 -0.695) 0.695 11.848 ( 0.000 0.000 0.321) 0.321 11.873 ( 0.000 0.000 -0.701) 0.701 11.915 ( 0.000 0.000 1.352) 1.352 11.979 ( 0.000 0.000 -1.173) 1.173 13.284 ( 0.000 0.000 2.490) 2.490 13.409 ( 0.000 0.000 -2.437) 2.437 13.617 ( 0.000 0.000 0.596) 0.596 13.658 ( 0.000 0.000 -1.201) 1.201 13.709 ( 0.000 0.000 0.919) 0.919 13.735 ( 0.000 0.000 -0.321) 0.321 13.764 ( 0.000 0.000 4.241) 4.241 13.992 ( 0.000 0.000 -5.238) 5.238 14.294 ( 0.000 0.000 3.879) 3.879 14.470 ( 0.000 0.000 -3.926) 3.926 14.615 ( 0.000 0.000 1.117) 1.117 14.629 ( 0.000 0.000 0.136) 0.136 ======================= Grid point 50 (18/48) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 12.550 0.000 11.651) 17.124 0.497 ( 18.107 0.000 8.162) 19.861 0.961 ( 4.602 0.000 -10.643) 11.596 0.973 ( 1.611 0.000 -6.661) 6.853 1.090 ( 30.708 0.000 15.308) 34.312 1.156 ( 7.137 0.000 2.783) 7.660 1.337 ( 6.642 0.000 -2.138) 6.977 1.393 ( 21.045 0.000 -1.521) 21.099 1.399 ( -2.311 0.000 4.681) 5.220 1.480 ( -2.905 0.000 3.344) 4.430 1.550 ( 2.295 0.000 1.190) 2.585 1.618 ( -0.194 0.000 1.933) 1.943 1.709 ( 2.692 0.000 1.243) 2.965 1.785 ( 2.248 0.000 3.225) 3.932 1.905 ( -4.304 0.000 2.895) 5.187 1.935 ( 0.621 0.000 5.014) 5.052 2.003 ( 5.564 0.000 1.290) 5.711 2.062 ( 3.029 0.000 2.698) 4.057 2.126 ( 4.264 0.000 2.706) 5.051 2.241 ( 4.040 0.000 -3.758) 5.518 2.330 ( -3.131 0.000 1.315) 3.396 2.340 ( -3.617 0.000 -0.022) 3.617 2.422 ( 1.753 0.000 0.643) 1.867 2.476 ( 1.007 0.000 -2.809) 2.984 2.481 ( 3.231 0.000 -6.168) 6.963 2.531 ( 2.197 0.000 -6.786) 7.132 2.617 ( 5.979 0.000 -8.705) 10.560 2.709 ( -3.166 0.000 -9.023) 9.563 2.876 ( -1.928 0.000 0.990) 2.167 2.960 ( -2.547 0.000 -0.613) 2.620 2.964 ( -3.240 0.000 1.884) 3.748 3.020 ( -1.819 0.000 1.123) 2.137 3.230 ( -0.892 0.000 0.626) 1.090 3.285 ( 0.387 0.000 -1.805) 1.846 3.332 ( -1.244 0.000 8.245) 8.339 3.366 ( 0.711 0.000 2.124) 2.239 3.442 ( -0.738 0.000 -0.918) 1.178 3.444 ( 1.477 0.000 0.762) 1.662 3.589 ( -1.612 0.000 -1.996) 2.566 3.660 ( -2.076 0.000 -2.886) 3.555 3.732 ( 0.360 0.000 -0.244) 0.435 3.818 ( -1.323 0.000 -0.192) 1.337 3.901 ( -8.625 0.000 3.827) 9.436 3.995 ( -6.122 0.000 0.816) 6.177 4.302 ( -2.314 0.000 3.828) 4.473 4.370 ( 4.240 0.000 3.652) 5.596 4.493 ( 0.013 0.000 1.362) 1.362 4.510 ( 0.712 0.000 -0.037) 0.713 4.515 ( 1.423 0.000 -0.108) 1.427 4.734 ( -0.526 0.000 2.718) 2.768 4.835 ( -1.812 0.000 -1.339) 2.253 4.874 ( -2.830 0.000 -11.551) 11.892 5.152 ( 4.693 0.000 1.157) 4.833 5.177 ( 0.079 0.000 1.672) 1.674 5.245 ( 5.566 0.000 -0.777) 5.620 5.257 ( -2.032 0.000 -1.312) 2.419 5.377 ( 1.654 0.000 0.051) 1.655 5.395 ( 0.855 0.000 -0.195) 0.877 5.433 ( -0.474 0.000 1.047) 1.149 5.569 ( -0.280 0.000 -0.081) 0.291 5.584 ( -2.538 0.000 -1.158) 2.790 5.659 ( 0.525 0.000 -1.405) 1.500 5.852 ( -1.263 0.000 1.557) 2.005 5.894 ( -3.567 0.000 -0.160) 3.571 6.328 ( -2.260 0.000 1.191) 2.555 6.389 ( -2.718 0.000 -1.721) 3.217 6.400 ( -3.463 0.000 -0.651) 3.523 6.444 ( -0.440 0.000 -3.843) 3.868 11.856 ( 0.947 0.000 0.391) 1.025 11.880 ( 0.700 0.000 -0.434) 0.824 11.960 ( 3.305 0.000 0.458) 3.336 11.998 ( 1.899 0.000 -0.532) 1.972 13.309 ( 2.668 0.000 2.516) 3.667 13.432 ( 2.501 0.000 -2.328) 3.417 13.619 ( 0.162 0.000 0.542) 0.566 13.655 ( -0.320 0.000 -1.032) 1.080 13.708 ( -0.047 0.000 0.800) 0.801 13.732 ( -0.271 0.000 -0.318) 0.418 13.735 ( -2.450 0.000 5.317) 5.855 14.008 ( -3.289 0.000 -7.586) 8.268 14.350 ( 5.069 0.000 1.398) 5.258 14.447 ( 0.504 0.000 -0.757) 0.909 14.577 ( 0.594 0.000 2.695) 2.759 14.744 ( 3.457 0.000 -7.423) 8.188 ======================= Grid point 51 (19/48) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 14.332 0.000 2.511) 14.551 0.829 ( 16.522 0.000 4.306) 17.074 1.013 ( 1.100 0.000 -5.394) 5.505 1.055 ( 4.359 0.000 -4.446) 6.227 1.199 ( 1.832 0.000 0.904) 2.043 1.336 ( -1.581 0.000 -3.454) 3.799 1.375 ( -0.565 0.000 3.852) 3.893 1.420 ( -3.278 0.000 2.624) 4.199 1.565 ( -0.531 0.000 3.576) 3.616 1.610 ( -0.763 0.000 1.285) 1.495 1.706 ( -1.866 0.000 -1.720) 2.538 1.726 ( 22.975 0.000 1.304) 23.012 1.740 ( -4.603 0.000 -1.056) 4.723 1.806 ( 21.841 0.000 -1.008) 21.864 1.987 ( 10.010 0.000 6.466) 11.917 2.010 ( 7.014 0.000 8.031) 10.663 2.098 ( 0.272 0.000 1.357) 1.384 2.129 ( 6.928 0.000 1.101) 7.015 2.194 ( 2.826 0.000 1.554) 3.225 2.214 ( -3.035 0.000 1.968) 3.618 2.269 ( -4.125 0.000 1.977) 4.575 2.359 ( 4.041 0.000 0.050) 4.041 2.485 ( -1.730 0.000 -1.740) 2.454 2.521 ( 0.819 0.000 -6.879) 6.927 2.544 ( 10.423 0.000 -0.239) 10.425 2.597 ( 3.832 0.000 -4.858) 6.188 2.624 ( -5.529 0.000 -6.321) 8.398 2.756 ( 6.011 0.000 -6.587) 8.918 2.849 ( -0.473 0.000 -1.362) 1.442 2.858 ( -5.438 0.000 4.300) 6.933 2.909 ( -2.695 0.000 -1.714) 3.194 3.007 ( 0.640 0.000 1.354) 1.497 3.221 ( 0.059 0.000 1.527) 1.528 3.268 ( -1.785 0.000 0.113) 1.789 3.304 ( -1.333 0.000 3.779) 4.008 3.390 ( 1.474 0.000 -0.086) 1.477 3.427 ( -0.818 0.000 -0.937) 1.244 3.477 ( -1.560 0.000 -2.832) 3.234 3.541 ( -2.614 0.000 2.054) 3.325 3.624 ( 1.076 0.000 1.441) 1.798 3.705 ( -2.172 0.000 2.887) 3.613 3.722 ( -5.548 0.000 4.182) 6.948 3.870 ( 0.505 0.000 -3.819) 3.852 3.930 ( -2.377 0.000 -1.107) 2.622 4.261 ( -1.068 0.000 1.207) 1.612 4.372 ( -4.061 0.000 5.036) 6.469 4.508 ( 2.421 0.000 -6.240) 6.693 4.528 ( 1.233 0.000 0.538) 1.346 4.543 ( 1.225 0.000 0.173) 1.237 4.727 ( 0.018 0.000 1.543) 1.543 4.747 ( -9.099 0.000 -9.560) 13.198 4.792 ( -2.723 0.000 -0.939) 2.880 5.181 ( 0.471 0.000 1.125) 1.219 5.221 ( -1.735 0.000 -0.295) 1.760 5.239 ( 4.390 0.000 4.172) 6.056 5.340 ( 5.692 0.000 0.438) 5.709 5.404 ( 1.141 0.000 -0.300) 1.179 5.409 ( -3.075 0.000 1.054) 3.251 5.411 ( 0.698 0.000 -0.277) 0.751 5.515 ( -3.493 0.000 -2.232) 4.145 5.580 ( 1.636 0.000 2.858) 3.293 5.676 ( 0.468 0.000 -0.839) 0.961 5.805 ( -3.947 0.000 0.613) 3.994 5.826 ( -2.567 0.000 0.307) 2.585 6.288 ( -1.869 0.000 0.578) 1.957 6.316 ( -4.011 0.000 -0.609) 4.057 6.352 ( -1.135 0.000 -1.079) 1.566 6.412 ( -2.648 0.000 -4.170) 4.940 11.878 ( 1.223 0.000 0.434) 1.298 11.893 ( 0.525 0.000 0.026) 0.525 12.014 ( 2.361 0.000 0.472) 2.407 12.034 ( 1.459 0.000 -0.194) 1.472 13.379 ( 4.687 0.000 2.588) 5.354 13.487 ( 2.398 0.000 -1.214) 2.688 13.624 ( 0.406 0.000 0.361) 0.543 13.646 ( -0.631 0.000 -0.528) 0.822 13.686 ( -1.703 0.000 3.428) 3.828 13.709 ( 0.226 0.000 0.405) 0.464 13.725 ( -0.478 0.000 -0.246) 0.537 13.883 ( -8.618 0.000 -4.091) 9.539 14.438 ( 4.257 0.000 1.229) 4.431 14.491 ( 2.404 0.000 0.630) 2.485 14.606 ( 2.676 0.000 -0.385) 2.703 14.746 ( -2.483 0.000 -5.744) 6.258 ======================= Grid point 52 (20/48) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -7.214 0.000 -2.152) 7.528 0.964 ( 7.214 0.000 -2.152) 7.528 1.055 ( -6.330 0.000 1.632) 6.537 1.055 ( 6.330 0.000 1.632) 6.537 1.258 ( -4.978 0.000 -2.879) 5.751 1.258 ( 4.978 0.000 -2.879) 5.751 1.374 ( -1.041 0.000 2.189) 2.424 1.374 ( 1.041 0.000 2.189) 2.424 1.570 ( -1.971 0.000 2.015) 2.818 1.570 ( 1.971 0.000 2.015) 2.818 1.695 ( -1.081 0.000 -1.015) 1.482 1.695 ( 1.081 0.000 -1.015) 1.482 1.965 ( -5.056 0.000 -0.594) 5.091 1.965 ( 5.056 0.000 -0.594) 5.091 2.081 ( -6.998 0.000 -1.815) 7.229 2.081 ( 6.998 0.000 -1.815) 7.229 2.153 ( -6.858 0.000 4.685) 8.305 2.153 ( 6.858 0.000 4.685) 8.305 2.224 ( -1.726 0.000 0.617) 1.833 2.224 ( 1.726 0.000 0.617) 1.833 2.371 ( -12.565 0.000 5.690) 13.794 2.371 ( 12.565 0.000 5.690) 13.794 2.505 ( -11.692 0.000 2.590) 11.976 2.505 ( 11.692 0.000 2.590) 11.976 2.539 ( -2.608 0.000 -6.392) 6.904 2.539 ( 2.608 0.000 -6.392) 6.904 2.686 ( -3.772 0.000 0.410) 3.794 2.686 ( 3.772 0.000 0.410) 3.794 2.865 ( -1.925 0.000 -2.132) 2.872 2.865 ( 1.925 0.000 -2.132) 2.872 2.976 ( -6.443 0.000 -4.112) 7.643 2.976 ( 6.443 0.000 -4.112) 7.643 3.235 ( -1.432 0.000 1.317) 1.945 3.235 ( 1.432 0.000 1.317) 1.945 3.341 ( -6.747 0.000 0.184) 6.749 3.341 ( 6.747 0.000 0.184) 6.749 3.412 ( -0.908 0.000 -0.966) 1.326 3.412 ( 0.908 0.000 -0.966) 1.326 3.598 ( -4.256 0.000 4.642) 6.298 3.598 ( 4.256 0.000 4.642) 6.298 3.684 ( -0.279 0.000 1.813) 1.834 3.684 ( 0.279 0.000 1.813) 1.834 3.884 ( -2.071 0.000 -1.786) 2.735 3.884 ( 2.071 0.000 -1.786) 2.735 4.285 ( -3.702 0.000 0.965) 3.826 4.285 ( 3.702 0.000 0.965) 3.826 4.548 ( -0.647 0.000 0.768) 1.004 4.548 ( 0.647 0.000 0.768) 1.004 4.591 ( -6.802 0.000 -8.539) 10.917 4.591 ( 6.802 0.000 -8.539) 10.917 4.745 ( -1.991 0.000 -0.088) 1.993 4.745 ( 1.991 0.000 -0.088) 1.993 5.195 ( -1.055 0.000 0.491) 1.164 5.195 ( 1.055 0.000 0.491) 1.164 5.325 ( -5.091 0.000 4.128) 6.554 5.325 ( 5.091 0.000 4.128) 6.554 5.416 ( -0.203 0.000 -0.342) 0.397 5.416 ( 0.203 0.000 -0.342) 0.397 5.443 ( -4.772 0.000 -0.953) 4.867 5.443 ( 4.772 0.000 -0.953) 4.867 5.638 ( -3.934 0.000 1.650) 4.265 5.638 ( 3.934 0.000 1.650) 4.265 5.784 ( -1.622 0.000 -0.330) 1.655 5.784 ( 1.622 0.000 -0.330) 1.655 6.271 ( -0.576 0.000 0.158) 0.597 6.271 ( 0.576 0.000 0.158) 0.597 6.364 ( -2.101 0.000 -2.478) 3.248 6.364 ( 2.101 0.000 -2.478) 3.248 11.895 ( -0.431 0.000 0.324) 0.539 11.895 ( 0.431 0.000 0.324) 0.539 12.042 ( -0.601 0.000 0.128) 0.615 12.042 ( 0.601 0.000 0.128) 0.615 13.468 ( -4.199 0.000 2.144) 4.715 13.468 ( 4.199 0.000 2.144) 4.715 13.634 ( -0.640 0.000 0.008) 0.640 13.634 ( 0.640 0.000 0.008) 0.640 13.716 ( -0.473 0.000 -0.011) 0.473 13.716 ( 0.473 0.000 -0.011) 0.473 13.733 ( -6.607 0.000 -1.536) 6.784 13.733 ( 6.607 0.000 -1.536) 6.784 14.497 ( -1.740 0.000 1.714) 2.442 14.497 ( 1.740 0.000 1.714) 2.442 14.677 ( -4.449 0.000 -3.426) 5.615 14.677 ( 4.449 0.000 -3.426) 5.615 ======================= Grid point 56 (21/48) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 0.000 6.594 14.152) 15.613 0.630 ( 0.000 15.894 12.903) 20.472 0.858 ( 0.000 23.800 5.703) 24.474 0.925 ( 0.000 -4.648 -5.453) 7.166 1.024 ( 0.000 -2.754 3.153) 4.186 1.072 ( 0.000 -0.260 -2.216) 2.231 1.148 ( 0.000 8.769 -4.487) 9.851 1.230 ( 0.000 7.183 -1.675) 7.376 1.613 ( 0.000 7.768 3.770) 8.634 1.624 ( 0.000 5.511 4.115) 6.878 1.684 ( 0.000 10.995 -1.089) 11.049 1.693 ( 0.000 9.133 0.826) 9.170 1.759 ( 0.000 2.811 8.559) 9.009 1.878 ( 0.000 14.472 1.856) 14.590 1.903 ( 0.000 -0.002 4.999) 4.999 2.050 ( 0.000 1.757 0.686) 1.887 2.081 ( 0.000 7.568 2.202) 7.882 2.097 ( 0.000 3.414 3.475) 4.872 2.149 ( 0.000 -1.841 -3.301) 3.780 2.201 ( 0.000 2.548 -0.364) 2.574 2.416 ( 0.000 -0.765 -3.045) 3.139 2.428 ( 0.000 2.632 -1.379) 2.972 2.429 ( 0.000 -3.871 -15.396) 15.876 2.439 ( 0.000 6.749 3.690) 7.691 2.478 ( 0.000 -1.728 -2.585) 3.109 2.564 ( 0.000 2.248 -3.256) 3.956 2.624 ( 0.000 16.264 -10.941) 19.601 2.766 ( 0.000 -0.795 -4.044) 4.121 2.876 ( 0.000 -3.893 1.557) 4.193 2.999 ( 0.000 4.311 -5.685) 7.134 3.080 ( 0.000 6.022 -0.077) 6.022 3.093 ( 0.000 3.300 -0.860) 3.410 3.299 ( 0.000 5.724 0.183) 5.726 3.332 ( 0.000 7.298 -1.861) 7.532 3.337 ( 0.000 1.184 9.716) 9.787 3.440 ( 0.000 0.155 -0.677) 0.695 3.528 ( 0.000 9.024 -1.719) 9.186 3.546 ( 0.000 7.326 0.466) 7.341 3.629 ( 0.000 -0.426 -5.063) 5.081 3.655 ( 0.000 -1.447 -2.774) 3.129 3.714 ( 0.000 3.606 -2.438) 4.353 3.798 ( 0.000 -1.516 -4.373) 4.628 3.996 ( 0.000 -6.614 8.605) 10.853 4.106 ( 0.000 -0.793 -0.401) 0.888 4.254 ( 0.000 -2.398 1.254) 2.706 4.267 ( 0.000 -3.460 -1.275) 3.688 4.400 ( 0.000 -4.689 0.773) 4.752 4.418 ( 0.000 -8.188 3.144) 8.771 4.598 ( 0.000 4.737 0.995) 4.840 4.660 ( 0.000 0.109 -0.575) 0.586 4.756 ( 0.000 0.175 2.624) 2.630 4.850 ( 0.000 -0.533 -1.570) 1.658 5.108 ( 0.000 0.759 0.358) 0.839 5.110 ( 0.000 -0.678 0.046) 0.680 5.336 ( 0.000 7.022 -0.455) 7.037 5.351 ( 0.000 3.045 -0.778) 3.143 5.399 ( 0.000 4.569 2.200) 5.071 5.437 ( 0.000 0.126 2.374) 2.377 5.462 ( 0.000 2.343 3.057) 3.852 5.567 ( 0.000 0.693 1.274) 1.450 5.588 ( 0.000 -2.572 -0.779) 2.687 5.660 ( 0.000 2.476 -4.191) 4.867 5.802 ( 0.000 -4.409 1.958) 4.824 5.860 ( 0.000 -6.055 -0.821) 6.110 6.297 ( 0.000 -4.868 1.163) 5.005 6.333 ( 0.000 -7.698 0.819) 7.741 6.343 ( 0.000 -6.720 -1.097) 6.809 6.394 ( 0.000 -4.300 -1.088) 4.436 11.827 ( 0.000 -1.736 0.236) 1.752 11.849 ( 0.000 -2.044 -0.678) 2.153 11.895 ( 0.000 -1.727 1.284) 2.152 11.945 ( 0.000 -2.651 -0.476) 2.694 13.286 ( 0.000 0.350 2.117) 2.145 13.399 ( 0.000 -0.675 -2.270) 2.368 13.605 ( 0.000 -1.562 1.321) 2.046 13.648 ( 0.000 -1.820 0.040) 1.820 13.745 ( 0.000 0.813 1.189) 1.440 13.750 ( 0.000 3.419 0.588) 3.470 13.856 ( 0.000 7.923 2.495) 8.307 14.099 ( 0.000 2.496 -7.922) 8.306 14.296 ( 0.000 -0.040 0.893) 0.894 14.420 ( 0.000 -4.829 -3.068) 5.721 14.598 ( 0.000 -0.474 0.083) 0.482 14.603 ( 0.000 -0.450 0.262) 0.521 ======================= Grid point 57 (22/48) ======================= q-point: ( 0.17 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 7.326 8.990 9.799) 15.183 0.757 ( 11.374 13.900 8.860) 20.027 0.949 ( 3.387 -1.773 -5.812) 6.956 1.043 ( 2.013 -4.724 3.012) 5.953 1.112 ( 5.018 5.324 -4.670) 8.679 1.226 ( 25.546 11.872 2.902) 28.319 1.260 ( 6.141 1.682 -1.822) 6.623 1.398 ( 17.746 4.742 -0.660) 18.381 1.576 ( -3.216 8.764 5.343) 10.756 1.608 ( -0.226 7.878 3.495) 8.622 1.676 ( 1.319 7.268 -0.794) 7.429 1.720 ( 2.023 4.837 0.057) 5.244 1.836 ( 2.351 7.890 3.915) 9.116 1.851 ( -1.302 9.551 1.976) 9.840 1.919 ( 1.969 0.519 4.947) 5.349 1.995 ( -1.455 7.944 5.481) 9.760 2.056 ( 0.954 2.564 2.312) 3.581 2.176 ( 4.015 4.265 1.741) 6.111 2.208 ( 4.164 3.367 -1.395) 5.534 2.228 ( 2.638 3.697 -3.432) 5.693 2.342 ( -4.491 1.828 -0.266) 4.856 2.396 ( 0.976 -0.478 -1.177) 1.602 2.432 ( -2.527 4.492 -2.335) 5.658 2.466 ( 1.305 0.043 -2.677) 2.978 2.510 ( 4.113 0.889 -2.971) 5.151 2.593 ( 2.330 2.801 -4.233) 5.585 2.617 ( 1.404 6.854 -8.990) 11.392 2.761 ( -0.770 0.851 -4.820) 4.955 2.851 ( -2.230 -3.517 1.979) 4.610 2.964 ( -3.341 3.954 -3.433) 6.211 3.039 ( -3.301 3.484 1.200) 4.947 3.087 ( -1.778 5.472 -2.495) 6.272 3.304 ( 0.301 3.856 1.203) 4.051 3.314 ( -1.166 3.717 4.404) 5.880 3.367 ( 2.050 7.287 0.789) 7.611 3.447 ( 1.011 0.606 -0.994) 1.542 3.507 ( -1.520 9.676 -0.301) 9.800 3.527 ( -1.769 5.656 0.325) 5.935 3.584 ( -1.035 0.351 -1.898) 2.190 3.665 ( -2.173 1.318 -3.938) 4.687 3.737 ( 1.426 0.281 -0.843) 1.680 3.798 ( -1.348 -1.059 -0.668) 1.840 3.888 ( -6.596 -0.944 4.925) 8.286 3.959 ( -7.402 -0.652 1.637) 7.609 4.259 ( -0.900 -4.617 1.130) 4.838 4.281 ( -0.250 -4.332 5.636) 7.113 4.366 ( 0.182 -6.195 -2.545) 6.700 4.575 ( 7.009 -2.005 -2.043) 7.571 4.620 ( 2.213 5.857 0.319) 6.270 4.653 ( -2.906 -2.549 -0.533) 3.902 4.812 ( 3.199 -0.669 -2.512) 4.122 4.848 ( 0.190 0.807 -1.780) 1.963 5.147 ( 3.627 -0.273 1.817) 4.066 5.164 ( 5.335 -1.177 0.243) 5.469 5.323 ( -2.028 8.279 -0.458) 8.536 5.349 ( 0.036 3.769 -0.669) 3.828 5.385 ( -0.121 0.409 0.974) 1.064 5.442 ( -1.294 -0.307 1.621) 2.096 5.453 ( 0.124 4.873 2.374) 5.422 5.570 ( -0.065 -0.029 1.545) 1.547 5.598 ( 0.713 -1.201 -1.164) 1.818 5.646 ( -1.272 1.929 -3.339) 4.060 5.788 ( -1.352 -5.243 1.743) 5.688 5.832 ( -3.070 -5.590 -0.393) 6.390 6.264 ( -3.078 -5.734 1.058) 6.593 6.299 ( -2.678 -9.340 -1.220) 9.792 6.314 ( -3.278 -7.002 -0.577) 7.753 6.351 ( -4.043 -5.478 -0.902) 6.868 11.836 ( 0.983 -1.701 0.341) 1.994 11.856 ( 0.743 -2.003 -0.431) 2.179 11.934 ( 3.206 -2.186 0.753) 3.953 11.967 ( 2.061 -2.638 -0.337) 3.365 13.305 ( 2.177 -0.074 2.266) 3.143 13.416 ( 1.800 -1.164 -2.082) 2.988 13.599 ( -0.701 -2.139 1.077) 2.495 13.622 ( -2.681 -2.712 0.627) 3.865 13.750 ( 0.293 3.900 0.328) 3.924 13.752 ( 0.604 2.487 0.398) 2.590 13.863 ( 0.321 8.344 2.352) 8.675 14.069 ( -3.625 2.923 -5.740) 7.391 14.338 ( 3.868 -1.131 0.380) 4.048 14.431 ( 1.749 -2.753 -2.478) 4.096 14.538 ( -1.687 -1.603 2.974) 3.776 14.672 ( 2.081 -4.281 -4.169) 6.328 ======================= Grid point 58 (23/48) ======================= q-point: ( 0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 11.130 3.160 2.077) 11.755 0.987 ( 2.678 -0.973 -2.471) 3.771 1.003 ( 10.683 10.458 3.685) 15.397 1.099 ( 3.821 -4.223 0.583) 5.724 1.193 ( 3.359 4.662 -0.980) 5.829 1.308 ( -0.610 4.106 -0.855) 4.238 1.480 ( 1.239 5.699 2.458) 6.329 1.558 ( -0.984 8.697 0.430) 8.763 1.638 ( 4.032 1.621 -2.131) 4.840 1.660 ( 1.339 4.382 2.204) 5.085 1.695 ( 1.177 4.569 -1.791) 5.047 1.782 ( -4.578 4.746 -0.888) 6.653 1.854 ( 10.180 6.221 0.505) 11.941 1.903 ( 9.659 7.265 0.335) 12.091 1.999 ( 8.110 1.302 5.571) 9.924 2.086 ( 2.758 1.055 1.627) 3.372 2.100 ( 6.404 7.954 4.188) 11.037 2.186 ( -0.881 3.686 3.212) 4.968 2.254 ( 4.748 4.874 2.265) 7.171 2.285 ( 5.267 5.870 -0.044) 7.886 2.334 ( -1.570 4.827 -0.613) 5.112 2.405 ( 1.330 5.344 3.286) 6.413 2.459 ( -0.904 -1.176 -1.858) 2.377 2.491 ( 5.726 -1.053 1.681) 6.060 2.597 ( 0.593 2.082 -4.742) 5.213 2.616 ( 3.008 5.714 -5.599) 8.547 2.693 ( 4.264 -1.455 -6.814) 8.169 2.728 ( -1.969 2.496 -3.615) 4.814 2.839 ( 1.415 -2.123 0.036) 2.552 2.883 ( -5.051 3.089 2.315) 6.358 2.995 ( -0.132 3.353 -0.371) 3.377 3.045 ( -1.282 4.702 -2.495) 5.475 3.264 ( -3.105 -1.755 1.937) 4.059 3.325 ( -0.078 6.794 0.395) 6.806 3.378 ( -0.985 8.262 0.027) 8.321 3.434 ( -3.600 7.260 -1.421) 8.227 3.515 ( 3.098 0.836 1.236) 3.439 3.522 ( 1.717 8.242 1.244) 8.510 3.559 ( -1.532 3.242 -1.185) 3.776 3.650 ( 1.601 2.758 0.070) 3.190 3.701 ( -4.845 -1.413 2.870) 5.805 3.740 ( -2.833 3.462 4.019) 6.013 3.834 ( -1.461 -2.235 -2.079) 3.384 3.873 ( -3.140 -3.243 -0.183) 4.518 4.210 ( -2.441 -3.728 1.290) 4.639 4.259 ( -2.886 -7.009 4.100) 8.617 4.384 ( 1.710 -6.454 -5.583) 8.704 4.552 ( -6.565 -6.086 -3.410) 9.579 4.673 ( 3.665 7.541 -1.402) 8.501 4.683 ( 4.129 5.159 -1.197) 6.716 4.823 ( -0.757 3.454 -1.587) 3.876 4.847 ( -1.394 4.059 -1.982) 4.727 5.212 ( 2.514 0.099 4.581) 5.226 5.252 ( 2.452 0.429 0.853) 2.631 5.273 ( -1.334 4.809 -2.022) 5.385 5.377 ( 3.585 3.176 -0.166) 4.793 5.400 ( -3.338 -0.615 1.713) 3.802 5.403 ( 1.773 1.263 -0.003) 2.177 5.449 ( -0.394 3.892 1.139) 4.074 5.570 ( -0.713 2.251 0.520) 2.418 5.582 ( -1.378 2.278 -0.416) 2.694 5.644 ( 1.075 -3.160 -0.557) 3.384 5.749 ( -3.872 -5.028 0.698) 6.384 5.761 ( -2.866 -5.984 0.708) 6.673 6.215 ( -1.761 -7.024 0.466) 7.256 6.241 ( -3.585 -7.522 -0.885) 8.379 6.250 ( -2.688 -8.883 -1.411) 9.387 6.275 ( -3.436 -9.793 -1.434) 10.477 11.858 ( 1.225 -1.650 0.397) 2.093 11.871 ( 0.637 -1.855 0.027) 1.961 11.988 ( 2.309 -2.324 0.435) 3.305 12.004 ( 1.512 -2.632 -0.141) 3.038 13.364 ( 4.065 -0.988 2.271) 4.760 13.458 ( 2.299 -2.128 -1.249) 3.373 13.559 ( -3.612 -3.786 1.148) 5.357 13.578 ( -1.596 -3.588 0.330) 3.941 13.763 ( 0.992 4.501 -0.076) 4.610 13.764 ( 0.739 4.256 -0.069) 4.321 13.862 ( -0.094 9.540 1.351) 9.635 13.975 ( -5.733 6.471 -2.831) 9.097 14.413 ( 3.814 -2.229 0.911) 4.510 14.477 ( 1.797 -0.939 0.314) 2.052 14.535 ( 1.869 -5.990 -0.154) 6.276 14.669 ( -2.162 -5.661 -4.415) 7.497 ======================= Grid point 59 (24/48) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -5.714 -0.885 -1.816) 6.061 0.941 ( 5.714 -0.885 -1.816) 6.061 1.155 ( -0.480 0.752 -1.170) 1.472 1.155 ( 0.480 0.752 -1.170) 1.472 1.245 ( -4.938 7.038 4.027) 9.494 1.245 ( 4.938 7.038 4.027) 9.494 1.515 ( -2.998 8.512 -0.435) 9.035 1.515 ( 2.998 8.512 -0.435) 9.035 1.647 ( -0.304 4.188 0.785) 4.272 1.647 ( 0.304 4.188 0.785) 4.272 1.719 ( -1.774 3.411 -0.650) 3.899 1.719 ( 1.774 3.411 -0.650) 3.899 1.993 ( -2.482 2.599 -0.234) 3.602 1.993 ( 2.482 2.599 -0.234) 3.602 2.046 ( -3.898 -0.808 -1.480) 4.247 2.046 ( 3.898 -0.808 -1.480) 4.247 2.230 ( -5.762 5.652 2.339) 8.403 2.230 ( 5.762 5.652 2.339) 8.403 2.332 ( -1.174 7.591 1.132) 7.765 2.332 ( 1.174 7.591 1.132) 7.765 2.387 ( -4.524 2.220 4.269) 6.605 2.387 ( 4.524 2.220 4.269) 6.605 2.501 ( -8.723 0.907 -0.996) 8.827 2.501 ( 8.723 0.907 -0.996) 8.827 2.605 ( -7.481 3.769 0.763) 8.411 2.605 ( 7.481 3.769 0.763) 8.411 2.711 ( -1.671 3.580 -4.102) 5.695 2.711 ( 1.671 3.580 -4.102) 5.695 2.846 ( -0.867 -0.889 0.623) 1.389 2.846 ( 0.867 -0.889 0.623) 1.389 3.042 ( -1.454 3.330 -3.787) 5.248 3.042 ( 1.454 3.330 -3.787) 5.248 3.251 ( -3.999 -2.305 0.684) 4.666 3.251 ( 3.999 -2.305 0.684) 4.666 3.387 ( -1.691 12.408 -0.340) 12.528 3.387 ( 1.691 12.408 -0.340) 12.528 3.539 ( -0.942 6.056 -0.631) 6.162 3.539 ( 0.942 6.056 -0.631) 6.162 3.608 ( -5.144 1.565 3.725) 6.541 3.608 ( 5.144 1.565 3.725) 6.541 3.697 ( -2.112 2.706 2.492) 4.242 3.697 ( 2.112 2.706 2.492) 4.242 3.824 ( -1.399 -4.268 -0.892) 4.579 3.824 ( 1.399 -4.268 -0.892) 4.579 4.203 ( -1.943 -5.535 1.465) 6.047 4.203 ( 1.943 -5.535 1.465) 6.047 4.441 ( -4.750 -6.646 -5.599) 9.904 4.441 ( 4.750 -6.646 -5.599) 9.904 4.726 ( -0.829 8.151 -2.848) 8.674 4.726 ( 0.829 8.151 -2.848) 8.674 4.811 ( -0.930 5.294 -0.207) 5.379 4.811 ( 0.930 5.294 -0.207) 5.379 5.237 ( -0.896 2.163 1.020) 2.554 5.237 ( 0.896 2.163 1.020) 2.554 5.327 ( -4.118 0.200 1.710) 4.463 5.327 ( 4.118 0.200 1.710) 4.463 5.423 ( -1.055 2.140 1.199) 2.670 5.423 ( 1.055 2.140 1.199) 2.670 5.493 ( -5.375 3.609 -1.500) 6.646 5.493 ( 5.375 3.609 -1.500) 6.646 5.623 ( -3.420 -1.213 1.892) 4.093 5.623 ( 3.420 -1.213 1.892) 4.093 5.720 ( -1.621 -6.051 0.038) 6.265 5.720 ( 1.621 -6.051 0.038) 6.265 6.200 ( -0.520 -6.424 -0.034) 6.445 6.200 ( 0.520 -6.424 -0.034) 6.445 6.234 ( -1.008 -11.177 -1.740) 11.356 6.234 ( 1.008 -11.177 -1.740) 11.356 11.874 ( -0.361 -1.701 0.326) 1.769 11.874 ( 0.361 -1.701 0.326) 1.769 12.014 ( -0.474 -2.505 0.105) 2.551 12.014 ( 0.474 -2.505 0.105) 2.551 13.445 ( -4.040 -1.745 1.819) 4.762 13.445 ( 4.040 -1.745 1.819) 4.762 13.542 ( -1.937 -4.676 -0.503) 5.086 13.542 ( 1.937 -4.676 -0.503) 5.086 13.774 ( -0.119 4.583 -0.125) 4.586 13.774 ( 0.119 4.583 -0.125) 4.586 13.886 ( -3.288 9.580 -0.572) 10.144 13.886 ( 3.288 9.580 -0.572) 10.144 14.469 ( -2.036 -2.487 1.714) 3.643 14.469 ( 2.036 -2.487 1.714) 3.643 14.605 ( -4.378 -5.742 -3.183) 7.891 14.605 ( 4.378 -5.742 -3.183) 7.891 ======================= Grid point 63 (25/48) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 0.000 5.729 7.656) 9.562 0.840 ( 0.000 -2.350 -2.963) 3.782 0.934 ( 0.000 -1.563 -2.726) 3.142 0.979 ( 0.000 0.045 1.633) 1.634 1.026 ( 0.000 15.531 4.475) 16.163 1.268 ( 0.000 13.690 -3.288) 14.079 1.488 ( 0.000 14.215 -3.687) 14.685 1.503 ( 0.000 12.921 -2.262) 13.118 1.687 ( 0.000 6.364 7.620) 9.928 1.753 ( 0.000 4.503 4.859) 6.625 1.799 ( 0.000 2.202 5.583) 6.002 1.819 ( 0.000 1.565 -2.223) 2.719 1.899 ( 0.000 1.160 4.081) 4.243 1.931 ( 0.000 6.491 4.309) 7.791 2.081 ( 0.000 -3.616 -2.279) 4.275 2.082 ( 0.000 -4.341 1.646) 4.643 2.118 ( 0.000 1.879 -3.302) 3.799 2.161 ( 0.000 2.627 2.275) 3.475 2.220 ( 0.000 6.094 4.992) 7.878 2.254 ( 0.000 5.488 -4.111) 6.857 2.382 ( 0.000 -0.117 -4.364) 4.365 2.393 ( 0.000 -4.389 -1.328) 4.585 2.469 ( 0.000 7.733 4.576) 8.985 2.498 ( 0.000 4.034 0.005) 4.034 2.594 ( 0.000 -1.236 -1.357) 1.835 2.652 ( 0.000 10.101 3.231) 10.605 2.742 ( 0.000 2.365 0.281) 2.381 2.777 ( 0.000 -2.106 -2.105) 2.978 2.941 ( 0.000 9.350 -9.508) 13.335 3.092 ( 0.000 0.189 -2.232) 2.240 3.127 ( 0.000 3.720 -4.673) 5.972 3.172 ( 0.000 3.457 -10.325) 10.889 3.300 ( 0.000 -1.170 8.219) 8.302 3.384 ( 0.000 -4.546 -4.181) 6.177 3.525 ( 0.000 2.008 -4.215) 4.669 3.538 ( 0.000 -4.161 -0.832) 4.244 3.587 ( 0.000 9.300 2.383) 9.601 3.638 ( 0.000 2.158 -0.334) 2.183 3.723 ( 0.000 14.697 0.490) 14.705 3.769 ( 0.000 8.069 -0.418) 8.080 3.795 ( 0.000 3.578 1.689) 3.957 3.857 ( 0.000 4.295 0.869) 4.382 3.949 ( 0.000 10.261 5.966) 11.869 4.107 ( 0.000 -0.465 -2.024) 2.077 4.196 ( 0.000 -1.951 -1.934) 2.747 4.252 ( 0.000 4.490 -0.494) 4.517 4.312 ( 0.000 -1.039 1.024) 1.458 4.331 ( 0.000 -1.563 1.812) 2.393 4.690 ( 0.000 3.711 0.338) 3.727 4.725 ( 0.000 4.292 -1.547) 4.563 4.743 ( 0.000 -0.845 1.244) 1.504 4.832 ( 0.000 -0.960 -2.103) 2.311 5.108 ( 0.000 -0.494 0.202) 0.534 5.142 ( 0.000 2.112 -0.250) 2.127 5.365 ( 0.000 -2.899 0.216) 2.907 5.370 ( 0.000 -5.194 -0.806) 5.256 5.423 ( 0.000 -1.076 -0.182) 1.091 5.450 ( 0.000 -0.805 -0.252) 0.843 5.474 ( 0.000 -5.667 1.671) 5.908 5.560 ( 0.000 2.510 -1.852) 3.119 5.603 ( 0.000 -6.280 3.112) 7.009 5.617 ( 0.000 0.007 0.995) 0.995 5.725 ( 0.000 -1.012 1.764) 2.034 5.816 ( 0.000 4.256 -1.372) 4.472 6.117 ( 0.000 -8.978 0.687) 9.004 6.175 ( 0.000 -7.632 -1.769) 7.834 6.208 ( 0.000 -4.421 2.340) 5.002 6.286 ( 0.000 -5.410 -0.661) 5.450 11.786 ( 0.000 -1.840 -0.050) 1.840 11.799 ( 0.000 -2.253 -0.734) 2.370 11.850 ( 0.000 -2.240 1.171) 2.527 11.880 ( 0.000 -3.201 -0.068) 3.202 13.303 ( 0.000 1.287 1.309) 1.836 13.389 ( 0.000 -0.238 -2.169) 2.182 13.548 ( 0.000 -3.466 2.173) 4.091 13.584 ( 0.000 -3.735 0.896) 3.841 13.770 ( 0.000 1.583 1.340) 2.074 13.835 ( 0.000 3.879 -1.350) 4.107 14.043 ( 0.000 8.259 1.154) 8.340 14.063 ( 0.000 -4.154 0.869) 4.244 14.281 ( 0.000 -7.233 -1.311) 7.351 14.288 ( 0.000 -0.290 -1.708) 1.732 14.616 ( 0.000 1.550 -0.672) 1.689 14.627 ( 0.000 2.251 -1.927) 2.963 ======================= Grid point 64 (26/48) ======================= q-point: ( 0.17 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 4.854 6.003 3.563) 8.502 0.900 ( 5.413 -1.361 -2.911) 6.295 0.947 ( 2.984 0.298 0.760) 3.094 1.036 ( 4.251 -1.597 0.143) 4.543 1.116 ( 8.087 11.215 4.393) 14.508 1.422 ( 10.598 9.202 -5.030) 14.910 1.517 ( 4.276 10.747 1.678) 11.687 1.580 ( 5.201 7.129 -2.301) 9.120 1.718 ( 1.812 7.128 2.395) 7.735 1.735 ( -0.992 3.494 4.823) 6.037 1.801 ( 0.263 3.573 -2.402) 4.314 1.831 ( 5.335 6.376 2.482) 8.676 1.933 ( 2.812 1.514 5.396) 6.270 1.947 ( 0.931 2.828 2.497) 3.886 2.005 ( -3.180 0.646 1.589) 3.613 2.123 ( 0.592 4.103 -0.694) 4.203 2.181 ( 3.097 3.294 -0.397) 4.539 2.211 ( 4.382 -2.929 -4.843) 7.158 2.243 ( 7.855 4.732 6.441) 11.206 2.349 ( 5.877 7.039 1.401) 9.276 2.384 ( -1.329 0.733 -0.674) 1.661 2.408 ( 0.375 -1.358 -1.000) 1.728 2.437 ( 2.904 2.575 -1.956) 4.346 2.536 ( 2.479 6.010 3.335) 7.307 2.605 ( 0.892 2.170 -0.521) 2.403 2.668 ( 1.764 6.143 -1.978) 6.691 2.696 ( -3.391 1.460 1.384) 3.943 2.764 ( -1.275 -2.090 -0.845) 2.590 2.879 ( -4.929 9.220 -7.079) 12.626 3.059 ( -3.306 -0.553 -0.614) 3.408 3.081 ( -4.755 4.172 -3.246) 7.109 3.148 ( -2.359 0.083 -7.231) 7.606 3.300 ( 0.165 0.910 2.221) 2.406 3.405 ( 1.942 -2.230 -1.360) 3.255 3.481 ( -3.833 -0.190 -0.922) 3.947 3.536 ( 0.226 -1.928 -2.822) 3.425 3.602 ( 1.650 8.674 1.811) 9.013 3.661 ( 1.398 1.707 -0.416) 2.245 3.734 ( -1.131 6.157 0.270) 6.266 3.762 ( -2.642 2.409 1.835) 4.019 3.770 ( -0.390 11.145 1.924) 11.316 3.814 ( -2.144 10.111 -0.009) 10.336 3.949 ( -0.506 11.729 3.613) 12.284 4.062 ( -3.458 5.412 -1.218) 6.537 4.173 ( -0.825 0.304 0.688) 1.117 4.234 ( -2.618 0.316 1.408) 2.990 4.268 ( -1.766 -2.135 -1.056) 2.965 4.428 ( 3.623 -4.550 -3.085) 6.584 4.732 ( 4.076 4.171 0.106) 5.833 4.750 ( 3.018 5.999 0.115) 6.716 4.810 ( 5.684 0.335 -1.063) 5.793 4.857 ( 2.640 0.023 -2.046) 3.340 5.136 ( 2.768 -1.197 1.588) 3.408 5.165 ( 2.985 0.829 0.174) 3.103 5.356 ( -0.483 -3.789 -0.707) 3.885 5.392 ( 0.280 -3.931 -0.858) 4.033 5.415 ( 0.026 -0.929 -0.329) 0.986 5.434 ( -1.011 0.525 -0.791) 1.387 5.482 ( 0.865 -6.219 1.826) 6.540 5.562 ( 0.289 1.775 -1.365) 2.258 5.593 ( -1.090 -6.110 3.001) 6.894 5.616 ( -0.172 0.177 1.196) 1.222 5.698 ( -2.940 -1.434 1.378) 3.550 5.785 ( -3.339 4.321 -1.290) 5.611 6.063 ( -5.140 -10.128 0.448) 11.367 6.110 ( -6.034 -7.807 -1.078) 9.926 6.167 ( -4.283 -5.768 1.435) 7.327 6.231 ( -5.300 -5.670 -0.425) 7.773 11.797 ( 1.172 -1.644 0.078) 2.020 11.810 ( 1.008 -2.007 -0.527) 2.307 11.878 ( 2.550 -2.797 0.870) 3.884 11.899 ( 1.840 -3.418 -0.031) 3.882 13.313 ( 1.203 0.859 1.510) 2.113 13.396 ( 0.768 -0.657 -1.863) 2.120 13.533 ( -1.542 -3.681 1.721) 4.346 13.554 ( -2.941 -3.505 0.896) 4.662 13.798 ( 2.515 1.957 0.846) 3.297 13.844 ( 0.963 4.232 -1.120) 4.482 14.048 ( 0.328 7.379 0.863) 7.436 14.066 ( 0.226 -2.598 0.583) 2.672 14.299 ( 1.872 -5.191 -0.817) 5.578 14.322 ( 3.401 -2.540 -1.535) 4.514 14.563 ( -4.084 2.683 0.124) 4.888 14.626 ( -1.350 -0.120 -2.462) 2.811 ======================= Grid point 65 (27/48) ======================= q-point: ( 0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 5.790 3.600 -1.298) 6.941 0.964 ( 1.004 -0.051 -3.511) 3.652 1.031 ( 5.034 -2.466 0.204) 5.609 1.113 ( 2.394 -3.071 -0.895) 3.996 1.277 ( 9.682 10.676 6.499) 15.809 1.520 ( 1.163 9.113 -0.062) 9.188 1.589 ( 3.127 4.302 3.592) 6.418 1.645 ( 1.097 1.967 -1.009) 2.468 1.712 ( -1.464 3.812 1.611) 4.390 1.734 ( -1.624 3.537 0.848) 3.984 1.830 ( 2.091 5.191 -5.640) 7.945 1.866 ( -2.306 1.476 -1.717) 3.232 1.965 ( 3.232 4.459 3.732) 6.652 1.996 ( 2.986 2.318 1.699) 4.145 2.070 ( 3.716 3.402 1.421) 5.234 2.174 ( 2.186 6.038 -2.540) 6.905 2.229 ( 2.223 5.286 0.567) 5.762 2.266 ( 2.255 -1.637 -2.008) 3.435 2.327 ( 5.333 3.919 4.862) 8.212 2.412 ( 3.940 3.118 1.304) 5.191 2.439 ( 4.172 3.901 -1.143) 5.825 2.487 ( 5.176 5.197 2.183) 7.653 2.539 ( 6.744 4.530 0.043) 8.124 2.566 ( 0.172 7.621 3.424) 8.357 2.641 ( 1.455 0.951 0.528) 1.816 2.666 ( 4.252 2.343 -0.499) 4.880 2.725 ( -2.623 0.691 -3.184) 4.182 2.757 ( 4.544 -1.581 -0.220) 4.816 2.818 ( 0.379 6.087 -5.549) 8.245 2.957 ( -6.504 1.739 0.329) 6.740 3.019 ( -1.594 0.405 0.493) 1.717 3.101 ( -2.166 -0.782 -4.476) 5.034 3.289 ( -1.740 4.340 -0.512) 4.703 3.376 ( -5.651 0.947 0.448) 5.748 3.476 ( 4.068 -1.650 -1.167) 4.542 3.560 ( 2.178 -1.717 -0.446) 2.809 3.618 ( -0.659 1.947 0.370) 2.088 3.650 ( -3.480 0.763 3.089) 4.715 3.678 ( -1.865 1.551 0.099) 2.428 3.709 ( -2.158 0.965 0.430) 2.403 3.789 ( 1.255 16.961 1.369) 17.063 3.802 ( 0.087 13.636 1.107) 13.681 3.930 ( -0.732 13.034 1.739) 13.170 4.007 ( -2.907 10.660 0.817) 11.080 4.155 ( -1.358 0.869 0.816) 1.807 4.164 ( -3.568 0.938 1.576) 4.012 4.256 ( 0.427 -4.639 -5.199) 6.980 4.408 ( -5.016 -4.418 -4.929) 8.305 4.820 ( 5.012 6.255 -1.087) 8.089 4.831 ( 5.198 6.506 -0.814) 8.367 4.899 ( 2.987 3.467 -1.392) 4.783 4.916 ( 2.963 2.353 -1.640) 4.123 5.193 ( 2.974 -2.132 3.909) 5.355 5.240 ( 3.602 -1.128 0.918) 3.885 5.318 ( -3.000 -1.493 -0.681) 3.420 5.369 ( -1.991 -2.455 -1.219) 3.388 5.443 ( 2.974 0.899 -1.193) 3.329 5.448 ( 2.412 -1.364 -1.357) 3.085 5.507 ( 1.855 -6.937 1.822) 7.408 5.564 ( -1.853 -5.997 2.046) 6.601 5.574 ( 0.802 1.171 0.377) 1.469 5.599 ( -2.784 3.576 1.747) 4.857 5.627 ( -3.243 -5.859 0.309) 6.704 5.697 ( -6.018 4.413 -1.418) 7.596 5.971 ( -3.706 -12.765 0.089) 13.292 5.998 ( -5.044 -10.257 -0.616) 11.447 6.078 ( -4.266 -7.348 0.722) 8.527 6.121 ( -5.851 -6.627 -0.174) 8.842 11.822 ( 1.316 -1.379 0.248) 1.922 11.830 ( 0.940 -1.606 -0.028) 1.861 11.924 ( 2.000 -3.391 0.380) 3.955 11.933 ( 1.465 -3.704 -0.006) 3.983 13.349 ( 2.725 -0.256 1.633) 3.187 13.416 ( 1.387 -1.643 -1.031) 2.385 13.488 ( -3.754 -2.968 1.023) 4.894 13.497 ( -2.196 -3.729 0.769) 4.395 13.844 ( 2.165 3.084 0.068) 3.769 13.864 ( 0.963 4.368 -0.756) 4.536 14.051 ( 0.130 6.385 0.411) 6.400 14.066 ( -0.349 0.841 0.135) 0.921 14.344 ( 2.844 -4.314 0.219) 5.172 14.401 ( 4.448 -3.466 -1.950) 5.966 14.486 ( -3.709 1.260 1.160) 4.086 14.580 ( -3.438 -1.987 -2.613) 4.754 ======================= Grid point 66 (28/48) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -3.015 1.118 -3.033) 4.421 0.945 ( 3.015 1.118 -3.033) 4.421 1.105 ( -2.704 -3.099 -1.030) 4.240 1.105 ( 2.704 -3.099 -1.030) 4.240 1.452 ( -7.987 9.406 5.458) 13.493 1.452 ( 7.987 9.406 5.458) 13.493 1.660 ( -3.827 4.111 1.254) 5.755 1.660 ( 3.827 4.111 1.254) 5.755 1.679 ( -2.877 1.637 -0.369) 3.330 1.679 ( 2.877 1.637 -0.369) 3.330 1.839 ( -0.441 3.982 -3.014) 5.014 1.839 ( 0.441 3.982 -3.014) 5.014 2.055 ( -3.142 2.118 0.483) 3.820 2.055 ( 3.142 2.118 0.483) 3.820 2.076 ( -6.878 5.236 0.679) 8.671 2.076 ( 6.878 5.236 0.679) 8.671 2.290 ( -0.673 -0.722 -1.213) 1.564 2.290 ( 0.673 -0.722 -1.213) 1.564 2.440 ( -3.655 1.352 2.208) 4.479 2.440 ( 3.655 1.352 2.208) 4.479 2.504 ( -2.799 7.428 0.832) 7.981 2.504 ( 2.799 7.428 0.832) 7.981 2.588 ( -6.102 6.462 0.124) 8.888 2.588 ( 6.102 6.462 0.124) 8.888 2.675 ( -1.674 3.175 -0.255) 3.598 2.675 ( 1.674 3.175 -0.255) 3.598 2.772 ( -5.301 0.480 -0.968) 5.410 2.772 ( 5.301 0.480 -0.968) 5.410 2.868 ( -3.635 2.864 0.208) 4.632 2.868 ( 3.635 2.864 0.208) 4.632 3.047 ( -4.140 -1.471 -1.738) 4.725 3.047 ( 4.140 -1.471 -1.738) 4.725 3.282 ( -2.985 4.244 -0.701) 5.235 3.282 ( 2.985 4.244 -0.701) 5.235 3.560 ( -4.459 -1.573 0.825) 4.800 3.560 ( 4.459 -1.573 0.825) 4.800 3.606 ( -2.395 -1.426 1.284) 3.069 3.606 ( 2.395 -1.426 1.284) 3.069 3.668 ( -1.485 2.071 0.044) 2.549 3.668 ( 1.485 2.071 0.044) 2.549 3.805 ( -0.373 15.522 2.016) 15.657 3.805 ( 0.373 15.522 2.016) 15.657 3.950 ( -2.771 12.421 1.791) 12.852 3.950 ( 2.771 12.421 1.791) 12.852 4.134 ( -0.334 2.640 -0.007) 2.661 4.134 ( 0.334 2.640 -0.007) 2.661 4.302 ( -4.837 -5.004 -5.809) 9.065 4.302 ( 4.837 -5.004 -5.809) 9.065 4.890 ( -1.267 6.816 -2.390) 7.333 4.890 ( 1.267 6.816 -2.390) 7.333 4.927 ( -1.582 4.790 -0.760) 5.101 4.927 ( 1.582 4.790 -0.760) 5.101 5.237 ( -2.062 -2.190 3.145) 4.352 5.237 ( 2.062 -2.190 3.145) 4.352 5.325 ( -2.521 -0.720 -1.493) 3.017 5.325 ( 2.521 -0.720 -1.493) 3.017 5.502 ( -3.672 -0.562 0.557) 3.756 5.502 ( 3.672 -0.562 0.557) 3.756 5.525 ( -3.764 -6.632 1.062) 7.699 5.525 ( 3.764 -6.632 1.062) 7.699 5.573 ( -4.489 1.059 -0.291) 4.622 5.573 ( 4.489 1.059 -0.291) 4.622 5.601 ( -2.106 -0.054 0.195) 2.116 5.601 ( 2.106 -0.054 0.195) 2.116 5.944 ( -0.776 -12.818 -0.094) 12.841 5.944 ( 0.776 -12.818 -0.094) 12.841 6.047 ( -1.420 -7.712 0.004) 7.841 6.047 ( 1.420 -7.712 0.004) 7.841 11.838 ( -0.212 -1.341 0.287) 1.388 11.838 ( 0.212 -1.341 0.287) 1.388 11.945 ( -0.244 -3.695 0.060) 3.704 11.945 ( 0.244 -3.695 0.060) 3.704 13.408 ( -3.299 -1.455 1.366) 3.855 13.408 ( 3.299 -1.455 1.366) 3.855 13.459 ( -1.664 -3.222 -0.138) 3.629 13.459 ( 1.664 -3.222 -0.138) 3.629 13.870 ( -0.521 3.950 -0.409) 4.005 13.870 ( 0.521 3.950 -0.409) 4.005 14.057 ( -0.478 4.514 0.085) 4.540 14.057 ( 0.478 4.514 0.085) 4.540 14.400 ( -3.200 -2.695 0.369) 4.200 14.400 ( 3.200 -2.695 0.369) 4.200 14.506 ( -4.384 -2.520 -1.655) 5.321 14.506 ( 4.384 -2.520 -1.655) 5.321 ======================= Grid point 70 (29/48) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 2.141 2.215) 3.080 0.815 ( 0.000 -0.696 -1.199) 1.387 0.932 ( 0.000 0.559 -5.302) 5.331 0.941 ( 0.000 -0.719 -2.844) 2.933 1.408 ( 0.000 15.853 1.807) 15.956 1.523 ( 0.000 7.513 -4.071) 8.545 1.653 ( 0.000 8.041 1.825) 8.245 1.713 ( 0.000 5.882 0.952) 5.958 1.767 ( 0.000 -2.664 2.585) 3.712 1.772 ( 0.000 -1.145 4.012) 4.172 1.845 ( 0.000 2.680 -0.015) 2.680 1.854 ( 0.000 -9.086 1.984) 9.300 1.903 ( 0.000 1.406 -0.305) 1.439 1.915 ( 0.000 -10.704 -3.914) 11.397 1.974 ( 0.000 6.886 3.594) 7.768 2.079 ( 0.000 5.186 7.572) 9.178 2.083 ( 0.000 -2.686 1.334) 2.999 2.216 ( 0.000 -6.587 5.321) 8.467 2.232 ( 0.000 2.440 -1.277) 2.754 2.290 ( 0.000 -3.772 -3.543) 5.175 2.335 ( 0.000 4.742 2.014) 5.152 2.427 ( 0.000 -2.664 -3.335) 4.268 2.527 ( 0.000 3.163 0.615) 3.222 2.559 ( 0.000 0.935 -0.640) 1.133 2.742 ( 0.000 10.039 4.562) 11.027 2.787 ( 0.000 3.982 -0.402) 4.002 2.811 ( 0.000 2.182 -0.739) 2.304 2.856 ( 0.000 4.913 2.156) 5.365 2.944 ( 0.000 -2.197 -1.530) 2.678 3.071 ( 0.000 -7.604 -3.086) 8.206 3.205 ( 0.000 5.162 -8.937) 10.321 3.237 ( 0.000 1.539 -7.208) 7.370 3.288 ( 0.000 0.458 5.214) 5.234 3.320 ( 0.000 -1.624 -3.491) 3.851 3.456 ( 0.000 -1.426 -4.956) 5.157 3.486 ( 0.000 -2.934 -7.909) 8.436 3.681 ( 0.000 1.375 2.564) 2.910 3.684 ( 0.000 1.379 3.289) 3.566 3.781 ( 0.000 -0.472 4.116) 4.143 3.786 ( 0.000 -1.006 5.210) 5.306 4.000 ( 0.000 2.467 -2.458) 3.482 4.002 ( 0.000 1.901 -2.230) 2.930 4.147 ( 0.000 4.826 3.088) 5.729 4.180 ( 0.000 2.572 1.494) 2.975 4.315 ( 0.000 11.895 -0.319) 11.899 4.365 ( 0.000 6.756 0.799) 6.803 4.397 ( 0.000 7.988 2.723) 8.439 4.408 ( 0.000 5.561 -0.315) 5.570 4.754 ( 0.000 3.489 0.420) 3.515 4.780 ( 0.000 6.147 0.596) 6.176 4.814 ( 0.000 2.492 -1.696) 3.014 4.843 ( 0.000 2.042 -1.361) 2.454 5.027 ( 0.000 -6.982 -0.145) 6.983 5.123 ( 0.000 -5.137 -4.163) 6.612 5.130 ( 0.000 -14.708 -0.091) 14.709 5.232 ( 0.000 -9.425 -3.610) 10.092 5.291 ( 0.000 -0.203 1.695) 1.707 5.365 ( 0.000 -5.601 -0.382) 5.614 5.492 ( 0.000 1.394 1.699) 2.198 5.522 ( 0.000 -2.955 1.747) 3.432 5.545 ( 0.000 0.198 1.733) 1.744 5.566 ( 0.000 -0.963 -1.825) 2.063 5.824 ( 0.000 4.388 1.799) 4.742 5.870 ( 0.000 0.212 -0.162) 0.267 6.031 ( 0.000 0.581 -0.576) 0.818 6.066 ( 0.000 -2.614 -2.013) 3.299 6.143 ( 0.000 -1.132 2.538) 2.779 6.180 ( 0.000 -4.131 1.076) 4.268 11.760 ( 0.000 -0.518 -0.543) 0.750 11.764 ( 0.000 -0.947 -0.888) 1.298 11.814 ( 0.000 -0.880 1.081) 1.394 11.823 ( 0.000 -1.785 0.548) 1.867 13.341 ( 0.000 2.197 0.161) 2.203 13.381 ( 0.000 -1.010 -1.817) 2.079 13.487 ( 0.000 -1.279 2.557) 2.858 13.509 ( 0.000 -2.826 1.330) 3.123 13.817 ( 0.000 2.888 0.692) 2.969 13.877 ( 0.000 -1.301 -2.184) 2.542 14.004 ( 0.000 0.967 2.587) 2.762 14.090 ( 0.000 -5.067 -1.170) 5.200 14.227 ( 0.000 3.518 1.132) 3.696 14.280 ( 0.000 -1.049 -0.698) 1.260 14.652 ( 0.000 1.409 -1.110) 1.794 14.662 ( 0.000 0.654 -1.696) 1.818 ======================= Grid point 71 (30/48) ======================= q-point: ( 0.17 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 4.500 2.566 -1.001) 5.276 0.877 ( 5.588 -0.969 -1.620) 5.898 0.954 ( 2.004 0.659 -3.466) 4.058 0.979 ( 3.652 -1.919 -2.829) 5.002 1.432 ( 3.273 14.166 3.364) 14.924 1.572 ( 2.803 2.383 -2.661) 4.541 1.666 ( 0.212 7.053 5.030) 8.666 1.727 ( 0.854 2.672 3.436) 4.436 1.744 ( 0.170 0.172 2.152) 2.165 1.793 ( 0.062 -1.285 2.043) 2.414 1.824 ( -0.232 -3.555 1.014) 3.704 1.873 ( 0.253 -0.531 -1.650) 1.751 1.949 ( 8.486 0.981 -1.200) 8.626 2.008 ( 3.374 4.474 0.666) 5.643 2.041 ( 6.705 0.813 -0.396) 6.765 2.092 ( 5.013 -4.779 -2.371) 7.320 2.177 ( 7.147 2.733 2.664) 8.102 2.243 ( 2.973 1.688 -0.133) 3.422 2.290 ( 4.212 -3.236 4.757) 7.130 2.317 ( 2.631 -3.163 -0.885) 4.209 2.374 ( 5.186 2.080 2.780) 6.241 2.448 ( 1.632 -3.084 0.125) 3.491 2.512 ( 1.033 4.880 -2.033) 5.386 2.559 ( 0.377 -0.535 -1.513) 1.648 2.747 ( 0.077 8.417 3.895) 9.275 2.766 ( -2.202 4.227 -0.096) 4.767 2.784 ( -2.112 2.056 -2.008) 3.566 2.841 ( -0.858 6.403 2.084) 6.788 2.928 ( -1.932 -2.270 -0.802) 3.086 3.035 ( -3.640 -6.037 -2.146) 7.369 3.134 ( -5.674 2.563 -4.594) 7.738 3.147 ( -6.379 1.830 -2.997) 7.282 3.335 ( 2.527 1.114 -0.808) 2.878 3.357 ( 3.317 -1.861 -1.545) 4.105 3.450 ( -1.081 -0.276 -5.328) 5.443 3.483 ( 0.265 -2.640 -6.667) 7.176 3.665 ( -1.599 1.143 3.749) 4.233 3.680 ( -0.925 0.162 3.680) 3.798 3.751 ( -3.671 -0.356 4.612) 5.905 3.751 ( -2.702 -0.240 3.561) 4.477 4.003 ( 0.098 1.732 -2.448) 3.000 4.010 ( 0.655 1.306 -2.197) 2.638 4.129 ( -1.708 4.917 1.883) 5.536 4.169 ( -1.282 0.904 -0.124) 1.573 4.334 ( 1.576 12.791 0.129) 12.888 4.346 ( -1.335 10.165 1.146) 10.316 4.388 ( -0.200 10.588 1.633) 10.715 4.456 ( 3.274 3.933 -1.838) 5.437 4.808 ( 4.789 4.200 -0.460) 6.386 4.847 ( 6.417 4.762 0.774) 8.028 4.867 ( 3.920 1.840 -1.687) 4.647 4.887 ( 5.841 5.057 -0.768) 7.764 5.036 ( 1.056 -8.387 0.419) 8.463 5.115 ( -0.504 -6.365 -2.801) 6.973 5.141 ( 1.237 -15.000 0.445) 15.058 5.248 ( 1.947 -9.210 -3.569) 10.067 5.285 ( -0.674 -1.562 1.380) 2.191 5.344 ( -2.178 -5.109 -0.219) 5.558 5.490 ( -0.414 0.753 1.900) 2.085 5.515 ( -0.736 -2.442 1.537) 2.978 5.541 ( -0.234 0.192 0.850) 0.902 5.563 ( -0.247 -0.879 -1.860) 2.072 5.802 ( -2.381 4.378 1.848) 5.315 5.844 ( -2.779 0.519 0.072) 2.828 5.962 ( -6.760 0.358 -0.851) 6.823 5.997 ( -6.731 -2.740 -2.238) 7.604 6.085 ( -5.849 -1.367 2.654) 6.567 6.122 ( -5.747 -4.210 1.185) 7.221 11.776 ( 1.650 -0.259 -0.443) 1.728 11.781 ( 1.635 -0.676 -0.813) 1.947 11.830 ( 1.560 -1.325 1.007) 2.281 11.838 ( 1.365 -1.988 0.530) 2.469 13.343 ( 0.355 1.929 0.428) 2.007 13.382 ( 0.123 -1.142 -1.447) 1.847 13.469 ( -1.710 -1.408 2.141) 3.081 13.486 ( -2.230 -2.474 1.125) 3.516 13.846 ( 2.866 2.822 0.584) 4.064 13.900 ( 2.240 -0.444 -2.051) 3.070 14.007 ( 0.342 0.302 2.348) 2.392 14.086 ( -0.516 -4.616 -1.132) 4.780 14.255 ( 2.908 2.978 1.002) 4.281 14.304 ( 2.583 -1.075 -0.707) 2.885 14.616 ( -3.654 1.876 -0.883) 4.201 14.634 ( -2.934 0.129 -1.629) 3.359 ======================= Grid point 72 (31/48) ======================= q-point: ( 0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 4.029 2.639 -3.779) 6.122 0.971 ( 3.612 -0.966 -4.167) 5.599 0.995 ( 2.150 0.287 -1.687) 2.748 1.038 ( 1.960 -3.084 -2.316) 4.327 1.521 ( 5.915 10.540 4.064) 12.751 1.618 ( 2.579 1.517 0.469) 3.029 1.665 ( 0.369 2.184 2.775) 3.550 1.727 ( -0.981 -1.679 3.779) 4.250 1.747 ( -0.457 6.017 2.745) 6.630 1.778 ( -1.669 -0.102 0.535) 1.756 1.821 ( -0.296 -3.424 1.625) 3.802 1.861 ( -1.714 -2.564 -0.188) 3.090 2.061 ( 3.247 4.223 0.752) 5.380 2.093 ( 5.438 6.536 -1.391) 8.616 2.151 ( 4.012 -0.376 -0.058) 4.030 2.187 ( 2.041 -0.044 -2.674) 3.364 2.254 ( 0.973 0.462 -1.008) 1.475 2.314 ( 1.776 2.772 -1.430) 3.589 2.365 ( -0.133 -0.978 1.805) 2.057 2.419 ( 7.469 -2.487 -1.325) 7.983 2.457 ( 6.670 0.482 1.380) 6.828 2.502 ( 6.961 -3.695 0.328) 7.888 2.610 ( 8.058 2.895 1.065) 8.628 2.642 ( 7.140 -0.878 -1.522) 7.353 2.710 ( -1.899 3.400 -0.234) 3.901 2.730 ( -2.342 4.030 0.220) 4.666 2.776 ( 0.157 5.288 0.990) 5.382 2.849 ( 1.297 6.687 1.489) 6.973 2.887 ( -1.573 -1.588 -0.617) 2.319 2.955 ( -2.956 -2.332 -1.715) 4.137 3.034 ( -5.587 1.331 -1.028) 5.834 3.060 ( -2.300 -1.793 -1.262) 3.178 3.368 ( 0.745 2.089 0.177) 2.225 3.417 ( 1.091 -1.322 -1.419) 2.225 3.421 ( 0.239 1.877 -3.726) 4.178 3.494 ( 0.493 -3.373 -3.334) 4.768 3.627 ( -2.015 0.953 4.281) 4.826 3.654 ( -1.403 -1.150 4.598) 4.943 3.671 ( -4.175 0.946 3.977) 5.843 3.697 ( -2.953 -1.204 3.175) 4.500 3.998 ( -0.312 1.560 -2.489) 2.954 4.027 ( 1.238 -0.007 -2.274) 2.589 4.080 ( -3.699 3.139 -0.291) 4.860 4.125 ( -3.386 -0.966 -1.765) 3.939 4.332 ( 0.772 15.077 0.011) 15.097 4.372 ( 1.284 14.100 -0.418) 14.165 4.393 ( 1.163 13.130 0.651) 13.198 4.483 ( -0.854 7.103 -2.669) 7.636 4.914 ( 6.014 3.663 -1.211) 7.145 4.934 ( 4.084 2.530 -1.676) 5.088 4.966 ( 4.429 3.525 -0.413) 5.676 4.992 ( 3.201 5.723 -1.632) 6.757 5.066 ( 2.207 -9.591 1.204) 9.915 5.126 ( 2.011 -10.310 -0.365) 10.510 5.178 ( 2.537 -13.031 2.663) 13.541 5.255 ( -2.838 -5.206 2.013) 6.262 5.299 ( 0.890 -4.308 -2.175) 4.907 5.322 ( 4.012 -7.124 -1.695) 8.350 5.458 ( -3.415 -0.085 2.458) 4.208 5.498 ( -1.867 -3.830 0.787) 4.333 5.549 ( 1.981 1.533 -0.838) 2.641 5.566 ( 0.992 -0.132 -2.141) 2.363 5.730 ( -5.927 4.259 0.640) 7.327 5.762 ( -6.492 1.125 -0.438) 6.604 5.839 ( -4.409 -0.094 0.110) 4.411 5.873 ( -4.672 -2.255 -0.894) 5.264 5.958 ( -6.734 -2.584 2.503) 7.635 5.996 ( -6.991 -4.739 1.136) 8.522 11.811 ( 1.767 0.318 -0.115) 1.799 11.814 ( 1.617 0.129 -0.311) 1.652 11.859 ( 1.244 -2.286 0.544) 2.659 11.863 ( 1.042 -2.514 0.316) 2.739 13.358 ( 1.286 1.061 0.811) 1.854 13.388 ( 0.573 -1.354 -0.578) 1.580 13.434 ( -1.988 -1.513 1.336) 2.833 13.439 ( -2.581 -1.630 0.936) 3.193 13.905 ( 3.079 3.026 0.199) 4.322 13.942 ( 1.748 2.257 -1.647) 3.295 14.016 ( 0.679 -2.364 1.536) 2.900 14.068 ( -1.344 -4.140 -0.876) 4.440 14.326 ( 4.647 2.671 0.653) 5.399 14.371 ( 4.489 -1.049 -0.943) 4.706 14.529 ( -5.364 2.222 -0.247) 5.812 14.561 ( -4.738 -0.714 -1.393) 4.989 ======================= Grid point 73 (32/48) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -1.817 2.252 -3.889) 4.847 0.982 ( 1.817 2.252 -3.889) 4.847 1.039 ( -1.761 -3.045 -2.743) 4.460 1.039 ( 1.761 -3.045 -2.743) 4.460 1.625 ( -3.870 6.242 3.600) 8.179 1.625 ( 3.870 6.242 3.600) 8.179 1.690 ( -2.404 -0.109 0.473) 2.452 1.690 ( 2.404 -0.109 0.473) 2.452 1.741 ( -1.005 3.273 2.413) 4.189 1.741 ( 1.005 3.273 2.413) 4.189 1.829 ( -1.320 -3.734 1.018) 4.089 1.829 ( 1.320 -3.734 1.018) 4.089 2.121 ( -2.717 4.060 0.314) 4.896 2.121 ( 2.717 4.060 0.314) 4.896 2.198 ( -1.937 -0.050 -1.054) 2.206 2.198 ( 1.937 -0.050 -1.054) 2.206 2.271 ( -2.742 4.317 -0.802) 5.176 2.271 ( 2.742 4.317 -0.802) 5.176 2.402 ( -3.756 -4.716 -1.153) 6.138 2.402 ( 3.756 -4.716 -1.153) 6.138 2.620 ( -4.967 3.303 -0.167) 5.967 2.620 ( 4.967 3.303 -0.167) 5.967 2.666 ( -2.757 -0.081 -0.576) 2.818 2.666 ( 2.757 -0.081 -0.576) 2.818 2.742 ( -4.880 3.053 2.046) 6.110 2.742 ( 4.880 3.053 2.046) 6.110 2.782 ( -5.885 0.149 1.069) 5.983 2.782 ( 5.885 0.149 1.069) 5.983 2.930 ( -4.276 3.585 -1.675) 5.826 2.930 ( 4.276 3.585 -1.675) 5.826 3.006 ( -4.267 -2.843 -1.799) 5.434 3.006 ( 4.267 -2.843 -1.799) 5.434 3.384 ( -1.687 4.731 -0.580) 5.056 3.384 ( 1.687 4.731 -0.580) 5.056 3.478 ( -2.656 -4.416 -0.686) 5.199 3.478 ( 2.656 -4.416 -0.686) 5.199 3.613 ( -1.081 1.676 3.869) 4.353 3.613 ( 1.081 1.676 3.869) 4.353 3.654 ( -1.326 -1.660 4.251) 4.752 3.654 ( 1.326 -1.660 4.251) 4.752 4.013 ( -2.407 2.132 -1.880) 3.724 4.013 ( 2.407 2.132 -1.880) 3.724 4.064 ( -2.703 -1.170 -2.539) 3.889 4.064 ( 2.703 -1.170 -2.539) 3.889 4.362 ( -1.737 15.392 -1.418) 15.555 4.362 ( 1.737 15.392 -1.418) 15.555 4.439 ( -3.055 12.346 -0.561) 12.730 4.439 ( 3.055 12.346 -0.561) 12.730 4.989 ( -0.754 0.987 -0.736) 1.444 4.989 ( 0.754 0.987 -0.736) 1.444 5.000 ( -1.304 2.331 -1.909) 3.283 5.000 ( 1.304 2.331 -1.909) 3.283 5.124 ( -3.459 -6.634 -0.029) 7.482 5.124 ( 3.459 -6.634 -0.029) 7.482 5.208 ( -1.924 -10.663 1.951) 11.010 5.208 ( 1.924 -10.663 1.951) 11.010 5.364 ( -5.611 -0.257 1.418) 5.793 5.364 ( 5.611 -0.257 1.418) 5.793 5.428 ( -5.234 -6.643 -0.730) 8.489 5.428 ( 5.234 -6.643 -0.730) 8.489 5.616 ( -4.483 2.157 -1.483) 5.191 5.616 ( 4.483 2.157 -1.483) 5.191 5.631 ( -6.013 0.957 -1.430) 6.254 5.631 ( 6.013 0.957 -1.430) 6.254 5.824 ( -1.880 1.067 2.353) 3.195 5.824 ( 1.880 1.067 2.353) 3.195 5.902 ( -2.028 -5.579 0.714) 5.979 5.902 ( 2.028 -5.579 0.714) 5.979 11.830 ( -0.109 0.783 0.177) 0.810 11.830 ( 0.109 0.783 0.177) 0.810 11.871 ( -0.111 -2.962 0.074) 2.965 11.871 ( 0.111 -2.962 0.074) 2.965 13.390 ( -2.030 -0.133 0.925) 2.235 13.390 ( 2.030 -0.133 0.925) 2.235 13.406 ( -1.099 -1.662 0.414) 2.035 13.406 ( 1.099 -1.662 0.414) 2.035 13.947 ( -1.239 3.796 -0.426) 4.015 13.947 ( 1.239 3.796 -0.426) 4.015 14.039 ( -1.699 -4.309 -0.125) 4.634 14.039 ( 1.699 -4.309 -0.125) 4.634 14.418 ( -4.444 3.098 -0.338) 5.428 14.418 ( 4.444 3.098 -0.338) 5.428 14.471 ( -4.086 -1.642 -0.551) 4.438 14.471 ( 4.086 -1.642 -0.551) 4.438 ======================= Grid point 98 (33/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 0.000 -16.336) 16.336 0.605 ( 0.000 0.000 16.336) 16.336 0.776 ( 0.000 0.000 -11.530) 11.530 0.776 ( 0.000 0.000 11.530) 11.530 0.978 ( 0.000 0.000 -3.117) 3.117 0.978 ( 0.000 0.000 3.117) 3.117 1.242 ( 0.000 0.000 -5.256) 5.256 1.242 ( 0.000 0.000 5.256) 5.256 1.508 ( 0.000 0.000 -1.135) 1.135 1.508 ( 0.000 0.000 1.135) 1.135 1.571 ( 0.000 0.000 -2.813) 2.813 1.571 ( 0.000 0.000 2.813) 2.813 1.786 ( 0.000 0.000 -2.928) 2.928 1.786 ( 0.000 0.000 2.928) 2.928 1.983 ( 0.000 0.000 -1.286) 1.286 1.983 ( 0.000 0.000 1.286) 1.286 2.102 ( 0.000 0.000 -6.773) 6.773 2.102 ( 0.000 0.000 6.773) 6.773 2.117 ( 0.000 0.000 -11.876) 11.876 2.117 ( 0.000 0.000 11.876) 11.876 2.213 ( 0.000 0.000 -11.128) 11.128 2.213 ( 0.000 0.000 11.128) 11.128 2.430 ( 0.000 0.000 -2.438) 2.438 2.430 ( 0.000 0.000 2.438) 2.438 2.495 ( 0.000 0.000 -4.125) 4.125 2.495 ( 0.000 0.000 4.125) 4.125 2.510 ( 0.000 0.000 -9.802) 9.802 2.510 ( 0.000 0.000 9.802) 9.802 2.956 ( 0.000 0.000 -2.593) 2.593 2.956 ( 0.000 0.000 2.593) 2.593 3.005 ( 0.000 0.000 -1.687) 1.687 3.005 ( 0.000 0.000 1.687) 1.687 3.244 ( 0.000 0.000 -0.572) 0.572 3.244 ( 0.000 0.000 0.572) 0.572 3.416 ( 0.000 0.000 -2.283) 2.283 3.416 ( 0.000 0.000 2.283) 2.283 3.523 ( 0.000 0.000 -3.502) 3.502 3.523 ( 0.000 0.000 3.502) 3.502 3.576 ( 0.000 0.000 -6.872) 6.872 3.576 ( 0.000 0.000 6.872) 6.872 3.691 ( 0.000 0.000 -4.035) 4.035 3.691 ( 0.000 0.000 4.035) 4.035 4.159 ( 0.000 0.000 -0.248) 0.248 4.159 ( 0.000 0.000 0.248) 0.248 4.306 ( 0.000 0.000 -0.192) 0.192 4.306 ( 0.000 0.000 0.192) 0.192 4.499 ( 0.000 0.000 -0.092) 0.092 4.499 ( 0.000 0.000 0.092) 0.092 4.649 ( 0.000 0.000 -8.434) 8.434 4.649 ( 0.000 0.000 8.434) 8.434 4.806 ( 0.000 0.000 -3.012) 3.012 4.806 ( 0.000 0.000 3.012) 3.012 5.131 ( 0.000 0.000 -1.392) 1.392 5.131 ( 0.000 0.000 1.392) 1.392 5.227 ( 0.000 0.000 -2.809) 2.809 5.227 ( 0.000 0.000 2.809) 2.809 5.375 ( 0.000 0.000 -0.889) 0.889 5.375 ( 0.000 0.000 0.889) 0.889 5.524 ( 0.000 0.000 -4.634) 4.634 5.524 ( 0.000 0.000 4.634) 4.634 5.614 ( 0.000 0.000 -2.303) 2.303 5.614 ( 0.000 0.000 2.303) 2.303 5.904 ( 0.000 0.000 -1.631) 1.631 5.904 ( 0.000 0.000 1.631) 1.631 6.385 ( 0.000 0.000 -1.843) 1.843 6.385 ( 0.000 0.000 1.843) 1.843 6.431 ( 0.000 0.000 -0.559) 0.559 6.431 ( 0.000 0.000 0.559) 0.559 11.858 ( 0.000 0.000 -0.664) 0.664 11.858 ( 0.000 0.000 0.664) 0.664 11.948 ( 0.000 0.000 -1.736) 1.736 11.948 ( 0.000 0.000 1.736) 1.736 13.347 ( 0.000 0.000 -3.349) 3.349 13.347 ( 0.000 0.000 3.349) 3.349 13.634 ( 0.000 0.000 -1.039) 1.039 13.634 ( 0.000 0.000 1.039) 1.039 13.725 ( 0.000 0.000 -0.645) 0.645 13.725 ( 0.000 0.000 0.645) 0.645 13.873 ( 0.000 0.000 -6.026) 6.026 13.873 ( 0.000 0.000 6.026) 6.026 14.382 ( 0.000 0.000 -4.523) 4.523 14.382 ( 0.000 0.000 4.523) 4.523 14.629 ( 0.000 0.000 -0.238) 0.238 14.629 ( 0.000 0.000 0.238) 0.238 ======================= Grid point 100 (34/48) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 10.841 0.000 -12.359) 16.440 0.718 ( 10.841 0.000 12.359) 16.440 0.764 ( 3.618 0.000 -13.072) 13.563 0.764 ( 3.618 0.000 13.072) 13.563 1.229 ( 6.747 0.000 -4.023) 7.855 1.229 ( 6.747 0.000 4.023) 7.855 1.344 ( 20.618 0.000 -5.010) 21.218 1.344 ( 20.618 0.000 5.010) 21.218 1.474 ( -2.227 0.000 -2.469) 3.325 1.474 ( -2.227 0.000 2.469) 3.325 1.608 ( 2.308 0.000 -2.610) 3.484 1.608 ( 2.308 0.000 2.610) 3.484 1.768 ( -2.643 0.000 -3.656) 4.511 1.768 ( -2.643 0.000 3.656) 4.511 2.005 ( 3.484 0.000 -2.760) 4.444 2.005 ( 3.484 0.000 2.760) 4.444 2.085 ( 1.302 0.000 -4.201) 4.398 2.085 ( 1.302 0.000 4.201) 4.398 2.225 ( 8.246 0.000 -8.037) 11.515 2.225 ( 8.246 0.000 8.037) 11.515 2.235 ( 1.961 0.000 -8.870) 9.084 2.235 ( 1.961 0.000 8.870) 9.084 2.403 ( -1.886 0.000 -2.918) 3.474 2.403 ( -1.886 0.000 2.918) 3.474 2.501 ( -1.075 0.000 -8.792) 8.857 2.501 ( -1.075 0.000 8.792) 8.857 2.513 ( 2.180 0.000 -3.821) 4.400 2.513 ( 2.180 0.000 3.821) 4.400 2.922 ( -3.199 0.000 -2.614) 4.131 2.922 ( -3.199 0.000 2.614) 4.131 3.009 ( -0.087 0.000 -1.919) 1.921 3.009 ( -0.087 0.000 1.919) 1.921 3.250 ( 0.446 0.000 -1.396) 1.466 3.250 ( 0.446 0.000 1.396) 1.466 3.411 ( -0.429 0.000 -2.048) 2.093 3.411 ( -0.429 0.000 2.048) 2.093 3.501 ( -3.345 0.000 -2.096) 3.948 3.501 ( -3.345 0.000 2.096) 3.948 3.545 ( -0.346 0.000 -5.935) 5.945 3.545 ( -0.346 0.000 5.935) 5.945 3.750 ( 3.913 0.000 -2.489) 4.638 3.750 ( 3.913 0.000 2.489) 4.638 3.983 ( -10.839 0.000 -2.082) 11.037 3.983 ( -10.839 0.000 2.082) 11.037 4.368 ( 1.017 0.000 -2.547) 2.742 4.368 ( 1.017 0.000 2.547) 2.742 4.511 ( 1.224 0.000 -0.169) 1.235 4.511 ( 1.224 0.000 0.169) 1.235 4.643 ( -2.421 0.000 -10.725) 10.995 4.643 ( -2.421 0.000 10.725) 10.995 4.794 ( -1.303 0.000 -2.699) 2.997 4.794 ( -1.303 0.000 2.699) 2.997 5.197 ( 6.389 0.000 -2.925) 7.027 5.197 ( 6.389 0.000 2.925) 7.027 5.219 ( -0.714 0.000 -2.225) 2.337 5.219 ( -0.714 0.000 2.225) 2.337 5.386 ( 0.993 0.000 -0.647) 1.185 5.386 ( 0.993 0.000 0.647) 1.185 5.497 ( -2.452 0.000 -4.366) 5.008 5.497 ( -2.452 0.000 4.366) 5.008 5.622 ( 0.773 0.000 -2.258) 2.386 5.622 ( 0.773 0.000 2.258) 2.386 5.881 ( -2.438 0.000 -1.134) 2.689 5.881 ( -2.438 0.000 1.134) 2.689 6.354 ( -2.779 0.000 -1.417) 3.120 6.354 ( -2.779 0.000 1.417) 3.120 6.402 ( -2.809 0.000 -1.013) 2.986 6.402 ( -2.809 0.000 1.013) 2.986 11.868 ( 0.994 0.000 -0.680) 1.204 11.868 ( 0.994 0.000 0.680) 1.204 11.979 ( 2.716 0.000 -1.160) 2.954 11.979 ( 2.716 0.000 1.160) 2.954 13.372 ( 2.687 0.000 -3.332) 4.280 13.372 ( 2.687 0.000 3.332) 4.280 13.634 ( -0.017 0.000 -0.938) 0.938 13.634 ( -0.017 0.000 0.938) 0.938 13.722 ( -0.221 0.000 -0.615) 0.654 13.722 ( -0.221 0.000 0.615) 0.654 13.861 ( -2.246 0.000 -6.805) 7.166 13.861 ( -2.246 0.000 6.805) 7.166 14.401 ( 2.674 0.000 -2.993) 4.014 14.401 ( 2.674 0.000 2.993) 4.014 14.640 ( 0.724 0.000 -3.620) 3.692 14.640 ( 0.724 0.000 3.620) 3.692 ======================= Grid point 102 (35/48) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 6.186 0.000 -7.632) 9.825 0.870 ( 6.186 0.000 7.632) 9.825 0.941 ( 11.705 0.000 -6.123) 13.210 0.941 ( 11.705 0.000 6.123) 13.210 1.248 ( -1.685 0.000 -4.083) 4.417 1.248 ( -1.685 0.000 4.083) 4.417 1.435 ( -2.241 0.000 -1.446) 2.666 1.435 ( -2.241 0.000 1.446) 2.666 1.630 ( -0.370 0.000 -1.350) 1.400 1.630 ( -0.370 0.000 1.350) 1.400 1.696 ( -3.627 0.000 -2.232) 4.259 1.696 ( -3.627 0.000 2.232) 4.259 1.760 ( 18.394 0.000 -2.309) 18.539 1.760 ( 18.394 0.000 2.309) 18.539 2.106 ( -1.158 0.000 -1.812) 2.150 2.106 ( -1.158 0.000 1.812) 2.150 2.114 ( 7.184 0.000 -3.601) 8.036 2.114 ( 7.184 0.000 3.601) 8.036 2.270 ( 1.667 0.000 -5.643) 5.884 2.270 ( 1.667 0.000 5.643) 5.884 2.389 ( 8.745 0.000 -11.754) 14.651 2.389 ( 8.745 0.000 11.754) 14.651 2.417 ( 3.822 0.000 -3.602) 5.251 2.417 ( 3.822 0.000 3.602) 5.251 2.461 ( -3.402 0.000 -6.088) 6.974 2.461 ( -3.402 0.000 6.088) 6.974 2.604 ( 8.569 0.000 -4.913) 9.877 2.604 ( 8.569 0.000 4.913) 9.877 2.863 ( -2.569 0.000 -2.092) 3.313 2.863 ( -2.569 0.000 2.092) 3.313 2.979 ( -3.997 0.000 -4.420) 5.959 2.979 ( -3.997 0.000 4.420) 5.959 3.254 ( -0.015 0.000 -1.408) 1.408 3.254 ( -0.015 0.000 1.408) 1.408 3.401 ( -5.974 0.000 -4.809) 7.670 3.401 ( -5.974 0.000 4.809) 7.670 3.403 ( -0.421 0.000 -1.209) 1.281 3.403 ( -0.421 0.000 1.209) 1.281 3.600 ( 5.295 0.000 -3.519) 6.357 3.600 ( 5.295 0.000 3.519) 6.357 3.768 ( -2.826 0.000 -3.786) 4.725 3.768 ( -2.826 0.000 3.786) 4.725 3.853 ( -2.870 0.000 -5.338) 6.060 3.853 ( -2.870 0.000 5.338) 6.060 4.356 ( -0.752 0.000 -7.155) 7.195 4.356 ( -0.752 0.000 7.155) 7.195 4.537 ( -8.122 0.000 -10.061) 12.930 4.537 ( -8.122 0.000 10.061) 12.930 4.540 ( 1.629 0.000 -0.459) 1.693 4.540 ( 1.629 0.000 0.459) 1.693 4.763 ( -1.728 0.000 -1.765) 2.470 4.763 ( -1.728 0.000 1.765) 2.470 5.206 ( -0.511 0.000 -1.119) 1.230 5.206 ( -0.511 0.000 1.119) 1.230 5.317 ( 5.747 0.000 -3.046) 6.505 5.317 ( 5.747 0.000 3.046) 6.505 5.404 ( 0.822 0.000 -0.306) 0.877 5.404 ( 0.822 0.000 0.306) 0.877 5.454 ( -2.061 0.000 -3.331) 3.917 5.454 ( -2.061 0.000 3.331) 3.917 5.641 ( 1.295 0.000 -2.599) 2.904 5.641 ( 1.295 0.000 2.599) 2.904 5.821 ( -3.627 0.000 -0.721) 3.698 5.821 ( -3.627 0.000 0.721) 3.698 6.302 ( -2.531 0.000 -0.736) 2.636 6.302 ( -2.531 0.000 0.736) 2.636 6.350 ( -2.221 0.000 -1.512) 2.687 6.350 ( -2.221 0.000 1.512) 2.687 11.888 ( 1.017 0.000 -0.459) 1.115 11.888 ( 1.017 0.000 0.459) 1.115 12.025 ( 1.942 0.000 -0.580) 2.027 12.025 ( 1.942 0.000 0.580) 2.027 13.441 ( 4.397 0.000 -3.068) 5.361 13.441 ( 4.397 0.000 3.068) 5.361 13.634 ( -0.012 0.000 -0.590) 0.590 13.634 ( -0.012 0.000 0.590) 0.590 13.718 ( -0.226 0.000 -0.422) 0.479 13.718 ( -0.226 0.000 0.422) 0.479 13.781 ( -5.572 0.000 -5.359) 7.731 13.781 ( -5.572 0.000 5.359) 7.731 14.475 ( 4.503 0.000 -1.975) 4.917 14.475 ( 4.503 0.000 1.975) 4.917 14.640 ( -0.833 0.000 -3.902) 3.990 14.640 ( -0.833 0.000 3.902) 3.990 ======================= Grid point 104 (36/48) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 -0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 -0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 -0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.958 ( -0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 -0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.406 ( -0.000 0.000 -0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.768 ( -0.000 0.000 -0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 -0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 -0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.714 ( -0.000 0.000 -0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 -0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 -0.000) 0.000 4.372 ( -0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 -0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 -0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.744 ( 0.000 0.000 -0.000) 0.000 4.744 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.390 ( -0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 -0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.419 ( -0.000 0.000 -0.000) 0.000 5.419 ( 0.000 0.000 -0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 6.276 ( -0.000 0.000 0.000) 0.000 6.276 ( 0.000 0.000 0.000) 0.000 6.330 ( 0.000 0.000 0.000) 0.000 6.330 ( 0.000 0.000 0.000) 0.000 11.899 ( 0.000 0.000 0.000) 0.000 11.899 ( 0.000 0.000 0.000) 0.000 12.044 ( 0.000 0.000 0.000) 0.000 12.044 ( 0.000 0.000 0.000) 0.000 13.498 ( 0.000 0.000 0.000) 0.000 13.498 ( 0.000 0.000 0.000) 0.000 13.634 ( 0.000 0.000 0.000) 0.000 13.634 ( 0.000 0.000 0.000) 0.000 13.711 ( 0.000 0.000 0.000) 0.000 13.711 ( 0.000 0.000 0.000) 0.000 13.716 ( 0.000 0.000 0.000) 0.000 13.716 ( 0.000 0.000 0.000) 0.000 14.529 ( 0.000 0.000 -0.000) 0.000 14.529 ( 0.000 0.000 0.000) 0.000 14.623 ( 0.000 0.000 -0.000) 0.000 14.623 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 112 (37/48) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.000 3.572 -7.914) 8.683 0.783 ( 0.000 3.572 7.914) 8.683 0.885 ( 0.000 11.047 -8.392) 13.874 0.885 ( 0.000 11.047 8.392) 13.874 1.027 ( 0.000 4.372 -0.152) 4.375 1.027 ( 0.000 4.372 0.152) 4.375 1.166 ( 0.000 2.065 -5.560) 5.931 1.166 ( 0.000 2.065 5.560) 5.931 1.651 ( 0.000 7.019 -0.209) 7.022 1.651 ( 0.000 7.019 0.209) 7.022 1.690 ( 0.000 9.899 -1.200) 9.971 1.690 ( 0.000 9.899 1.200) 9.971 1.901 ( 0.000 8.753 -0.548) 8.770 1.901 ( 0.000 8.753 0.548) 8.770 2.078 ( 0.000 -0.906 -2.799) 2.942 2.078 ( 0.000 -0.906 2.799) 2.942 2.091 ( 0.000 -0.923 -15.500) 15.527 2.091 ( 0.000 -0.923 15.500) 15.527 2.157 ( 0.000 9.988 -3.791) 10.683 2.157 ( 0.000 9.988 3.791) 10.683 2.270 ( 0.000 5.078 -10.980) 12.097 2.270 ( 0.000 5.078 10.980) 12.097 2.423 ( 0.000 0.473 -1.700) 1.765 2.423 ( 0.000 0.473 1.700) 1.765 2.498 ( 0.000 1.832 -1.691) 2.493 2.498 ( 0.000 1.832 1.691) 2.493 2.611 ( 0.000 7.515 -8.310) 11.204 2.611 ( 0.000 7.515 8.310) 11.204 2.913 ( 0.000 -2.997 -2.198) 3.716 2.913 ( 0.000 -2.997 2.198) 3.716 3.085 ( 0.000 3.582 -0.090) 3.583 3.085 ( 0.000 3.582 0.090) 3.583 3.303 ( 0.000 7.711 -0.850) 7.758 3.303 ( 0.000 7.711 0.850) 7.758 3.494 ( 0.000 2.258 -4.085) 4.667 3.494 ( 0.000 2.258 4.085) 4.667 3.523 ( 0.000 0.695 -5.174) 5.220 3.523 ( 0.000 0.695 5.174) 5.220 3.568 ( 0.000 2.926 -2.832) 4.071 3.568 ( 0.000 2.926 2.832) 4.071 3.713 ( 0.000 2.770 -2.442) 3.692 3.713 ( 0.000 2.770 2.442) 3.692 4.101 ( 0.000 -4.570 -1.380) 4.773 4.101 ( 0.000 -4.570 1.380) 4.773 4.263 ( 0.000 -3.487 -0.553) 3.531 4.263 ( 0.000 -3.487 0.553) 3.531 4.423 ( 0.000 -6.388 -1.215) 6.503 4.423 ( 0.000 -6.388 1.215) 6.503 4.628 ( 0.000 2.477 -1.916) 3.132 4.628 ( 0.000 2.477 1.916) 3.132 4.809 ( 0.000 -0.805 -2.360) 2.494 4.809 ( 0.000 -0.805 2.360) 2.494 5.112 ( 0.000 -0.037 -0.038) 0.053 5.112 ( 0.000 -0.037 0.038) 0.053 5.336 ( 0.000 4.832 -0.483) 4.856 5.336 ( 0.000 4.832 0.483) 4.856 5.441 ( 0.000 3.369 -1.517) 3.695 5.441 ( 0.000 3.369 1.517) 3.695 5.541 ( 0.000 2.502 -4.045) 4.756 5.541 ( 0.000 2.502 4.045) 4.756 5.597 ( 0.000 -0.573 -1.689) 1.784 5.597 ( 0.000 -0.573 1.689) 1.784 5.836 ( 0.000 -5.528 -1.470) 5.721 5.836 ( 0.000 -5.528 1.470) 5.721 6.320 ( 0.000 -6.562 -1.090) 6.652 6.320 ( 0.000 -6.562 1.090) 6.652 6.362 ( 0.000 -5.096 -1.788) 5.400 6.362 ( 0.000 -5.096 1.788) 5.400 11.836 ( 0.000 -1.926 -0.569) 2.009 11.836 ( 0.000 -1.926 0.569) 2.009 11.924 ( 0.000 -2.066 -1.398) 2.494 11.924 ( 0.000 -2.066 1.398) 2.494 13.342 ( 0.000 -0.298 -3.069) 3.084 13.342 ( 0.000 -0.298 3.069) 3.084 13.633 ( 0.000 -0.896 -1.276) 1.560 13.633 ( 0.000 -0.896 1.276) 1.560 13.757 ( 0.000 2.112 -0.008) 2.112 13.757 ( 0.000 2.112 0.008) 2.112 13.947 ( 0.000 6.262 -6.278) 8.867 13.947 ( 0.000 6.262 6.278) 8.867 14.349 ( 0.000 -3.196 -3.492) 4.734 14.349 ( 0.000 -3.196 3.492) 4.734 14.603 ( 0.000 -1.336 -0.253) 1.360 14.603 ( 0.000 -1.336 0.253) 1.360 ======================= Grid point 114 (38/48) ======================= q-point: ( 0.17 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 2.918 2.206 -9.069) 9.779 0.796 ( 2.918 2.206 9.069) 9.779 0.948 ( 7.453 14.260 -9.784) 18.831 0.948 ( 7.453 14.260 9.784) 18.831 1.149 ( 4.825 -4.716 -5.411) 8.649 1.149 ( 4.825 -4.716 5.411) 8.649 1.340 ( 18.477 4.348 -4.392) 19.483 1.340 ( 18.477 4.348 4.392) 19.483 1.633 ( -2.392 9.003 -1.010) 9.370 1.633 ( -2.392 9.003 1.010) 9.370 1.703 ( 2.197 6.699 -2.365) 7.436 1.703 ( 2.197 6.699 2.365) 7.436 1.880 ( -2.367 8.316 -0.789) 8.682 1.880 ( -2.367 8.316 0.789) 8.682 2.056 ( 1.414 1.025 -5.114) 5.404 2.056 ( 1.414 1.025 5.114) 5.404 2.130 ( 1.018 3.095 -3.425) 4.727 2.130 ( 1.018 3.095 3.425) 4.727 2.234 ( 8.109 5.168 -7.817) 12.392 2.234 ( 8.109 5.168 7.817) 12.392 2.297 ( 2.010 4.440 -7.822) 9.216 2.297 ( 2.010 4.440 7.822) 9.216 2.413 ( 0.276 1.515 -1.650) 2.256 2.413 ( 0.276 1.515 1.650) 2.256 2.511 ( 1.501 1.226 -2.378) 3.068 2.511 ( 1.501 1.226 2.378) 3.068 2.606 ( -0.460 7.652 -7.614) 10.804 2.606 ( -0.460 7.652 7.614) 10.804 2.899 ( -1.714 -2.730 -2.641) 4.168 2.899 ( -1.714 -2.730 2.641) 4.168 3.054 ( -2.613 2.863 -0.795) 3.957 3.054 ( -2.613 2.863 0.795) 3.957 3.322 ( 1.422 7.543 -1.269) 7.780 3.322 ( 1.422 7.543 1.269) 7.780 3.461 ( -3.433 2.093 -1.010) 4.146 3.461 ( -3.433 2.093 1.010) 4.146 3.522 ( 0.941 -0.753 -0.312) 1.245 3.522 ( 0.941 -0.753 0.312) 1.245 3.564 ( -0.469 7.164 -4.130) 8.282 3.564 ( -0.469 7.164 4.130) 8.282 3.747 ( 2.472 -0.003 -2.051) 3.212 3.747 ( 2.472 -0.003 2.051) 3.212 3.962 ( -9.124 -0.831 -1.417) 9.271 3.962 ( -9.124 -0.831 1.417) 9.271 4.287 ( -0.386 -5.435 -1.849) 5.753 4.287 ( -0.386 -5.435 1.849) 5.753 4.464 ( 1.273 -7.539 -7.876) 10.976 4.464 ( 1.273 -7.539 7.876) 10.976 4.634 ( 0.807 4.673 -0.920) 4.830 4.634 ( 0.807 4.673 0.920) 4.830 4.812 ( 0.436 0.476 -1.500) 1.633 4.812 ( 0.436 0.476 1.500) 1.633 5.165 ( 5.123 -0.710 -0.314) 5.182 5.165 ( 5.123 -0.710 0.314) 5.182 5.330 ( -0.677 5.483 -0.992) 5.613 5.330 ( -0.677 5.483 0.992) 5.613 5.424 ( -1.467 1.157 -2.207) 2.892 5.424 ( -1.467 1.157 2.207) 2.892 5.534 ( -0.735 4.685 -4.438) 6.495 5.534 ( -0.735 4.685 4.438) 6.495 5.602 ( 0.596 -1.470 -1.452) 2.151 5.602 ( 0.596 -1.470 1.452) 2.151 5.817 ( -2.088 -5.517 -1.091) 5.999 5.817 ( -2.088 -5.517 1.091) 5.999 6.279 ( -3.594 -7.400 -0.728) 8.259 6.279 ( -3.594 -7.400 0.728) 8.259 6.325 ( -3.669 -5.662 -1.438) 6.898 6.325 ( -3.669 -5.662 1.438) 6.898 11.846 ( 1.027 -1.887 -0.561) 2.220 11.846 ( 1.027 -1.887 0.561) 2.220 11.953 ( 2.571 -2.267 -0.955) 3.558 11.953 ( 2.571 -2.267 0.955) 3.558 13.362 ( 2.153 -0.687 -2.989) 3.747 13.362 ( 2.153 -0.687 2.989) 3.747 13.620 ( -1.497 -1.872 -0.777) 2.519 13.620 ( -1.497 -1.872 0.777) 2.519 13.756 ( 0.035 2.895 -0.087) 2.896 13.756 ( 0.035 2.895 0.087) 2.896 13.945 ( -0.839 6.565 -5.533) 8.626 13.945 ( -0.839 6.565 5.533) 8.626 14.375 ( 2.938 -2.718 -2.711) 4.834 14.375 ( 2.938 -2.718 2.711) 4.834 14.598 ( -0.556 -2.626 -3.091) 4.094 14.598 ( -0.556 -2.626 3.091) 4.094 ======================= Grid point 116 (39/48) ======================= q-point: ( 0.33 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 4.618 0.574 -6.354) 7.876 0.875 ( 4.618 0.574 6.354) 7.876 1.096 ( 5.955 6.400 -2.930) 9.220 1.096 ( 5.955 6.400 2.930) 9.220 1.219 ( 4.362 3.455 -4.744) 7.313 1.219 ( 4.362 3.455 4.744) 7.313 1.549 ( -1.493 5.086 -2.712) 5.954 1.549 ( -1.493 5.086 2.712) 5.954 1.629 ( 4.667 2.915 -2.422) 6.011 1.629 ( 4.667 2.915 2.422) 6.011 1.735 ( -1.650 4.615 -3.122) 5.811 1.735 ( -1.650 4.615 3.122) 5.811 1.886 ( 6.119 7.412 -1.822) 9.782 1.886 ( 6.119 7.412 1.822) 9.782 2.075 ( -1.193 -0.354 -2.054) 2.401 2.075 ( -1.193 -0.354 2.054) 2.401 2.189 ( 5.439 4.610 -4.859) 8.628 2.189 ( 5.439 4.610 4.859) 8.628 2.320 ( 2.900 2.599 -2.722) 4.751 2.320 ( 2.900 2.599 2.722) 4.751 2.416 ( 8.359 5.089 -8.327) 12.850 2.416 ( 8.359 5.089 8.327) 12.850 2.447 ( 2.433 3.617 -0.610) 4.402 2.447 ( 2.433 3.617 0.610) 4.402 2.539 ( -0.244 2.885 -3.618) 4.634 2.539 ( -0.244 2.885 3.618) 4.634 2.626 ( 4.591 4.633 -4.145) 7.728 2.626 ( 4.591 4.633 4.145) 7.728 2.864 ( -0.822 -1.334 -2.555) 2.998 2.864 ( -0.822 -1.334 2.555) 2.998 3.008 ( -2.461 2.296 -2.017) 3.924 3.008 ( -2.461 2.296 2.017) 3.924 3.324 ( -3.226 1.566 -1.738) 3.985 3.324 ( -3.226 1.566 1.738) 3.985 3.388 ( -2.187 8.154 -2.002) 8.677 3.388 ( -2.187 8.154 2.002) 8.677 3.531 ( -0.657 6.128 -0.759) 6.210 3.531 ( -0.657 6.128 0.759) 6.210 3.600 ( 4.791 1.351 -4.436) 6.668 3.600 ( 4.791 1.351 4.436) 6.668 3.764 ( -0.975 -1.211 -3.489) 3.819 3.764 ( -0.975 -1.211 3.489) 3.819 3.833 ( -4.645 0.971 -3.320) 5.791 3.833 ( -4.645 0.971 3.320) 5.791 4.267 ( -0.728 -6.031 -4.510) 7.566 4.267 ( -0.728 -6.031 4.510) 7.566 4.411 ( -6.182 -7.468 -8.852) 13.128 4.411 ( -6.182 -7.468 8.852) 13.128 4.664 ( 2.291 7.320 -0.566) 7.691 4.664 ( 2.291 7.320 0.566) 7.691 4.818 ( -0.245 3.642 -0.895) 3.758 4.818 ( -0.245 3.642 0.895) 3.758 5.242 ( 1.143 1.386 -0.623) 1.901 5.242 ( 1.143 1.386 0.623) 1.901 5.333 ( 2.248 2.063 -3.953) 4.994 5.333 ( 2.248 2.063 3.953) 4.994 5.409 ( 0.418 0.085 -0.722) 0.838 5.409 ( 0.418 0.085 0.722) 0.838 5.510 ( -2.141 5.362 -3.945) 6.993 5.510 ( -2.141 5.362 3.945) 6.993 5.622 ( 1.633 -1.924 -1.813) 3.107 5.622 ( 1.633 -1.924 1.813) 3.107 5.764 ( -3.401 -5.213 -0.472) 6.242 5.764 ( -3.401 -5.213 0.472) 6.242 6.221 ( -2.241 -8.839 -0.610) 9.139 6.221 ( -2.241 -8.839 0.610) 9.139 6.249 ( -3.847 -6.978 -1.080) 8.041 6.249 ( -3.847 -6.978 1.080) 8.041 11.867 ( 1.082 -1.771 -0.376) 2.109 11.867 ( 1.082 -1.771 0.376) 2.109 11.998 ( 1.881 -2.465 -0.461) 3.135 11.998 ( 1.881 -2.465 0.461) 3.135 13.418 ( 3.646 -1.661 -2.590) 4.771 13.418 ( 3.646 -1.661 2.590) 4.771 13.578 ( -2.908 -3.628 -0.471) 4.674 13.578 ( -2.908 -3.628 0.471) 4.674 13.763 ( 0.705 4.107 -0.051) 4.167 13.763 ( 0.705 4.107 0.051) 4.167 13.909 ( -2.597 8.566 -3.164) 9.494 13.909 ( -2.597 8.566 3.164) 9.494 14.448 ( 4.426 -2.686 -2.270) 5.653 14.448 ( 4.426 -2.686 2.270) 5.653 14.579 ( -1.664 -4.505 -3.863) 6.163 14.579 ( -1.664 -4.505 3.863) 6.163 ======================= Grid point 118 (40/48) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 -0.765 0.000) 0.765 0.927 ( 0.000 -0.765 0.000) 0.765 1.132 ( -0.000 -0.268 -0.000) 0.268 1.132 ( -0.000 -0.268 0.000) 0.268 1.298 ( -0.000 10.951 -0.000) 10.951 1.298 ( -0.000 10.951 0.000) 10.951 1.506 ( 0.000 6.458 -0.000) 6.458 1.506 ( 0.000 6.458 0.000) 6.458 1.668 ( 0.000 5.618 -0.000) 5.618 1.668 ( 0.000 5.618 0.000) 5.618 1.700 ( 0.000 1.023 -0.000) 1.023 1.700 ( 0.000 1.023 0.000) 1.023 1.992 ( -0.000 3.472 0.000) 3.472 1.992 ( 0.000 3.472 0.000) 3.472 2.026 ( -0.000 -0.113 0.000) 0.113 2.026 ( 0.000 -0.113 0.000) 0.113 2.258 ( 0.000 2.441 0.000) 2.441 2.258 ( 0.000 2.441 0.000) 2.441 2.369 ( 0.000 6.711 -0.000) 6.711 2.369 ( 0.000 6.711 0.000) 6.711 2.448 ( -0.000 1.937 0.000) 1.937 2.448 ( 0.000 1.937 0.000) 1.937 2.490 ( -0.000 5.293 -0.000) 5.293 2.490 ( 0.000 5.293 0.000) 5.293 2.550 ( 0.000 3.237 0.000) 3.237 2.550 ( -0.000 3.237 0.000) 3.237 2.698 ( -0.000 -1.532 -0.000) 1.532 2.698 ( 0.000 -1.532 0.000) 1.532 2.890 ( 0.000 1.521 -0.000) 1.521 2.890 ( 0.000 1.521 0.000) 1.521 2.961 ( 0.000 5.852 -0.000) 5.852 2.961 ( 0.000 5.852 0.000) 5.852 3.257 ( 0.000 -3.035 0.000) 3.035 3.257 ( 0.000 -3.035 0.000) 3.035 3.383 ( 0.000 11.955 -0.000) 11.955 3.383 ( 0.000 11.955 0.000) 11.955 3.524 ( 0.000 7.000 0.000) 7.000 3.524 ( 0.000 7.000 0.000) 7.000 3.666 ( 0.000 -2.334 0.000) 2.334 3.666 ( 0.000 -2.334 0.000) 2.334 3.752 ( -0.000 5.030 -0.000) 5.030 3.752 ( -0.000 5.030 0.000) 5.030 3.778 ( 0.000 -2.596 -0.000) 2.596 3.778 ( 0.000 -2.596 0.000) 2.596 4.292 ( -0.000 -7.471 -0.000) 7.471 4.292 ( 0.000 -7.471 0.000) 7.471 4.302 ( 0.000 -5.592 -0.000) 5.592 4.302 ( -0.000 -5.592 0.000) 5.592 4.694 ( 0.000 8.363 0.000) 8.363 4.694 ( 0.000 8.363 0.000) 8.363 4.809 ( 0.000 5.091 -0.000) 5.091 4.809 ( 0.000 5.091 0.000) 5.091 5.239 ( 0.000 2.651 0.000) 2.651 5.239 ( 0.000 2.651 0.000) 2.651 5.364 ( 0.000 -2.030 0.000) 2.030 5.364 ( 0.000 -2.030 0.000) 2.030 5.451 ( -0.000 3.069 -0.000) 3.069 5.451 ( -0.000 3.069 0.000) 3.069 5.455 ( 0.000 3.417 -0.000) 3.417 5.455 ( 0.000 3.417 0.000) 3.417 5.648 ( 0.000 -1.033 0.000) 1.033 5.648 ( 0.000 -1.033 0.000) 1.033 5.719 ( -0.000 -5.460 -0.000) 5.460 5.719 ( 0.000 -5.460 0.000) 5.460 6.205 ( 0.000 -6.220 -0.000) 6.220 6.205 ( -0.000 -6.220 0.000) 6.220 6.206 ( -0.000 -10.853 -0.000) 10.853 6.206 ( 0.000 -10.853 0.000) 10.853 11.878 ( 0.000 -1.702 0.000) 1.702 11.878 ( 0.000 -1.702 0.000) 1.702 12.016 ( 0.000 -2.530 0.000) 2.530 12.016 ( 0.000 -2.530 0.000) 2.530 13.471 ( 0.000 -1.994 0.000) 1.994 13.471 ( 0.000 -1.994 0.000) 1.994 13.533 ( -0.000 -4.669 0.000) 4.669 13.533 ( 0.000 -4.669 0.000) 4.669 13.773 ( 0.000 4.400 0.000) 4.400 13.773 ( 0.000 4.400 0.000) 4.400 13.878 ( 0.000 10.079 0.000) 10.079 13.878 ( 0.000 10.079 0.000) 10.079 14.508 ( -0.000 -1.540 -0.000) 1.540 14.508 ( -0.000 -1.540 0.000) 1.540 14.547 ( 0.000 -6.498 -0.000) 6.498 14.547 ( 0.000 -6.498 0.000) 6.498 ======================= Grid point 126 (41/48) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 0.000 0.531 -1.701) 1.781 0.794 ( 0.000 0.531 1.701) 1.781 0.951 ( 0.000 -4.889 -3.156) 5.819 0.951 ( 0.000 -4.889 3.156) 5.819 1.161 ( 0.000 14.355 -6.927) 15.939 1.161 ( 0.000 14.355 6.927) 15.939 1.465 ( 0.000 14.992 -1.074) 15.030 1.465 ( 0.000 14.992 1.074) 15.030 1.773 ( 0.000 4.156 -1.996) 4.610 1.773 ( 0.000 4.156 1.996) 4.610 1.836 ( 0.000 4.016 -1.738) 4.376 1.836 ( 0.000 4.016 1.738) 4.376 1.993 ( 0.000 -4.662 -4.828) 6.711 1.993 ( 0.000 -4.662 4.828) 6.711 2.083 ( 0.000 3.798 -5.239) 6.471 2.083 ( 0.000 3.798 5.239) 6.471 2.096 ( 0.000 1.945 -4.810) 5.188 2.096 ( 0.000 1.945 4.810) 5.188 2.273 ( 0.000 0.646 -6.260) 6.293 2.273 ( 0.000 0.646 6.260) 6.293 2.365 ( 0.000 3.004 -5.603) 6.358 2.365 ( 0.000 3.004 5.603) 6.358 2.507 ( 0.000 4.661 -3.380) 5.758 2.507 ( 0.000 4.661 3.380) 5.758 2.622 ( 0.000 8.392 -10.313) 13.296 2.622 ( 0.000 8.392 10.313) 13.296 2.728 ( 0.000 4.119 -2.127) 4.635 2.728 ( 0.000 4.119 2.127) 4.635 2.927 ( 0.000 5.604 -8.554) 10.226 2.927 ( 0.000 5.604 8.554) 10.226 3.084 ( 0.000 -1.945 -1.232) 2.302 3.084 ( 0.000 -1.945 1.232) 2.302 3.405 ( 0.000 -2.956 -3.957) 4.939 3.405 ( 0.000 -2.956 3.957) 4.939 3.458 ( 0.000 -3.494 -5.077) 6.163 3.458 ( 0.000 -3.494 5.077) 6.163 3.637 ( 0.000 8.654 -1.061) 8.719 3.637 ( 0.000 8.654 1.061) 8.719 3.736 ( 0.000 11.476 -1.391) 11.560 3.736 ( 0.000 11.476 1.391) 11.560 3.836 ( 0.000 6.529 -1.999) 6.828 3.836 ( 0.000 6.529 1.999) 6.828 4.067 ( 0.000 4.179 -3.121) 5.216 4.067 ( 0.000 4.179 3.121) 5.216 4.197 ( 0.000 -0.204 -2.722) 2.730 4.197 ( 0.000 -0.204 2.722) 2.730 4.343 ( 0.000 -0.951 -0.768) 1.222 4.343 ( 0.000 -0.951 0.768) 1.222 4.701 ( 0.000 3.681 -0.799) 3.767 4.701 ( 0.000 3.681 0.799) 3.767 4.781 ( 0.000 -1.434 -2.384) 2.782 4.781 ( 0.000 -1.434 2.384) 2.782 5.124 ( 0.000 0.372 -1.219) 1.274 5.124 ( 0.000 0.372 1.219) 1.274 5.367 ( 0.000 -4.903 -0.061) 4.903 5.367 ( 0.000 -4.903 0.061) 4.903 5.435 ( 0.000 -1.606 -1.090) 1.941 5.435 ( 0.000 -1.606 1.090) 1.941 5.514 ( 0.000 -2.749 -2.266) 3.562 5.514 ( 0.000 -2.749 2.266) 3.562 5.633 ( 0.000 -3.119 -0.060) 3.120 5.633 ( 0.000 -3.119 0.060) 3.120 5.774 ( 0.000 3.777 -2.615) 4.594 5.774 ( 0.000 3.777 2.615) 4.594 6.140 ( 0.000 -8.328 -1.531) 8.468 6.140 ( 0.000 -8.328 1.531) 8.468 6.257 ( 0.000 -4.581 -2.129) 5.051 6.257 ( 0.000 -4.581 2.129) 5.051 11.788 ( 0.000 -2.189 -0.327) 2.213 11.788 ( 0.000 -2.189 0.327) 2.213 11.871 ( 0.000 -2.605 -0.778) 2.719 11.871 ( 0.000 -2.605 0.778) 2.719 13.341 ( 0.000 0.304 -2.294) 2.314 13.341 ( 0.000 0.304 2.294) 2.314 13.584 ( 0.000 -3.289 -1.030) 3.447 13.584 ( 0.000 -3.289 1.030) 3.447 13.802 ( 0.000 1.981 -1.697) 2.609 13.802 ( 0.000 1.981 1.697) 2.609 14.068 ( 0.000 3.326 -0.768) 3.413 14.068 ( 0.000 3.326 0.768) 3.413 14.263 ( 0.000 -3.370 -0.104) 3.372 14.263 ( 0.000 -3.370 0.104) 3.372 14.606 ( 0.000 1.452 -0.043) 1.453 14.606 ( 0.000 1.452 0.043) 1.453 ======================= Grid point 128 (42/48) ======================= q-point: ( 0.17 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 2.945 0.816 -3.747) 4.836 0.826 ( 2.945 0.816 3.747) 4.836 1.000 ( 4.330 -4.289 -3.222) 6.894 1.000 ( 4.330 -4.289 3.222) 6.894 1.267 ( 8.808 12.122 -8.734) 17.343 1.267 ( 8.808 12.122 8.734) 17.343 1.551 ( 8.306 11.991 -1.134) 14.631 1.551 ( 8.306 11.991 1.134) 14.631 1.752 ( -2.247 3.195 -1.525) 4.193 1.752 ( -2.247 3.195 1.525) 4.193 1.819 ( -0.927 2.889 -2.666) 4.039 1.819 ( -0.927 2.889 2.666) 4.039 2.012 ( -0.192 1.587 -1.034) 1.904 2.012 ( -0.192 1.587 1.034) 1.904 2.070 ( 2.575 0.834 -6.070) 6.646 2.070 ( 2.575 0.834 6.070) 6.646 2.156 ( 4.276 1.682 -2.436) 5.201 2.156 ( 4.276 1.682 2.436) 5.201 2.360 ( 5.273 2.585 -1.482) 6.057 2.360 ( 5.273 2.585 1.482) 6.057 2.380 ( 3.500 2.317 -2.069) 4.680 2.380 ( 3.500 2.317 2.069) 4.680 2.488 ( -0.137 4.749 -8.612) 9.836 2.488 ( -0.137 4.749 8.612) 9.836 2.627 ( 0.796 8.603 -5.418) 10.198 2.627 ( 0.796 8.603 5.418) 10.198 2.714 ( -1.371 2.207 -2.017) 3.289 2.714 ( -1.371 2.207 2.017) 3.289 2.906 ( -2.322 5.062 -9.150) 10.711 2.906 ( -2.322 5.062 9.150) 10.711 3.064 ( -1.788 -1.003 -1.288) 2.421 3.064 ( -1.788 -1.003 1.288) 2.421 3.391 ( -1.454 -2.437 -5.922) 6.567 3.391 ( -1.454 -2.437 5.922) 6.567 3.461 ( 0.716 -2.682 -4.212) 5.045 3.461 ( 0.716 -2.682 4.212) 5.045 3.650 ( 1.241 8.769 -1.748) 9.027 3.650 ( 1.241 8.769 1.748) 9.027 3.749 ( -0.570 5.474 -1.510) 5.707 3.749 ( -0.570 5.474 1.510) 5.707 3.801 ( -1.760 10.094 -1.245) 10.322 3.801 ( -1.760 10.094 1.245) 10.322 4.028 ( -3.008 7.492 -2.737) 8.524 4.028 ( -3.008 7.492 2.737) 8.524 4.200 ( -0.667 -0.072 -2.077) 2.183 4.200 ( -0.667 -0.072 2.077) 2.183 4.336 ( -1.425 -3.320 -4.965) 6.140 4.336 ( -1.425 -3.320 4.965) 6.140 4.743 ( 3.607 4.675 -0.771) 5.954 4.743 ( 3.607 4.675 0.771) 5.954 4.816 ( 3.767 0.226 -1.387) 4.021 4.816 ( 3.767 0.226 1.387) 4.021 5.159 ( 3.746 -0.481 -0.801) 3.860 5.159 ( 3.746 -0.481 0.801) 3.860 5.369 ( -0.159 -5.464 -1.313) 5.622 5.369 ( -0.159 -5.464 1.313) 5.622 5.418 ( -1.286 0.397 -0.633) 1.487 5.418 ( -1.286 0.397 0.633) 1.487 5.523 ( 0.927 -3.593 -2.133) 4.280 5.523 ( 0.927 -3.593 2.133) 4.280 5.629 ( -0.436 -3.718 -0.351) 3.760 5.629 ( -0.436 -3.718 0.351) 3.760 5.743 ( -3.400 4.018 -2.608) 5.874 5.743 ( -3.400 4.018 2.608) 5.874 6.080 ( -5.602 -9.136 -1.333) 10.799 6.080 ( -5.602 -9.136 1.333) 10.799 6.207 ( -4.912 -5.094 -1.891) 7.324 6.207 ( -4.912 -5.094 1.891) 7.324 11.801 ( 1.270 -1.982 -0.321) 2.376 11.801 ( 1.270 -1.982 0.321) 2.376 11.894 ( 2.072 -2.970 -0.546) 3.662 11.894 ( 2.072 -2.970 0.546) 3.662 13.353 ( 1.256 -0.080 -2.201) 2.535 13.353 ( 1.256 -0.080 2.201) 2.535 13.559 ( -2.461 -3.400 -0.580) 4.237 13.559 ( -2.461 -3.400 0.580) 4.237 13.819 ( 1.575 2.652 -1.193) 3.307 13.819 ( 1.575 2.652 1.193) 3.307 14.067 ( -0.121 3.243 -0.667) 3.313 14.067 ( -0.121 3.243 0.667) 3.313 14.294 ( 3.076 -3.455 -0.697) 4.678 14.294 ( 3.076 -3.455 0.697) 4.678 14.580 ( -2.567 0.949 -1.655) 3.199 14.580 ( -2.567 0.949 1.655) 3.199 ======================= Grid point 130 (43/48) ======================= q-point: ( 0.33 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 3.055 0.363 -3.461) 4.631 0.885 ( 3.055 0.363 3.461) 4.631 1.067 ( 2.196 -3.805 -2.827) 5.224 1.067 ( 2.196 -3.805 2.827) 5.224 1.428 ( 8.588 10.096 -7.237) 15.102 1.428 ( 8.588 10.096 7.237) 15.102 1.662 ( 0.715 6.962 -1.804) 7.227 1.662 ( 0.715 6.962 1.804) 7.227 1.711 ( -0.823 3.084 -3.553) 4.776 1.711 ( -0.823 3.084 3.553) 4.776 1.808 ( -1.075 1.474 -3.472) 3.923 1.808 ( -1.075 1.474 3.472) 3.923 2.016 ( 2.081 4.228 -1.261) 4.878 2.016 ( 2.081 4.228 1.261) 4.878 2.117 ( -0.130 3.535 -3.206) 4.773 2.117 ( -0.130 3.535 3.206) 4.773 2.238 ( 3.820 0.124 -0.692) 3.884 2.238 ( 3.820 0.124 0.692) 3.884 2.401 ( 4.098 4.394 -2.220) 6.406 2.401 ( 4.098 4.394 2.220) 6.406 2.484 ( 4.404 0.180 -4.237) 6.114 2.484 ( 4.404 0.180 4.237) 6.114 2.568 ( 5.566 5.044 -5.635) 9.390 2.568 ( 5.566 5.044 5.635) 9.390 2.650 ( 0.355 9.162 -3.360) 9.766 2.650 ( 0.355 9.162 3.360) 9.766 2.707 ( 2.099 0.066 -2.649) 3.381 2.707 ( 2.099 0.066 2.649) 3.381 2.863 ( -0.470 2.816 -8.379) 8.852 2.863 ( -0.470 2.816 8.379) 8.852 3.034 ( -1.180 0.359 -1.485) 1.930 3.034 ( -1.180 0.359 1.485) 1.930 3.335 ( -4.630 0.759 -3.842) 6.064 3.335 ( -4.630 0.759 3.842) 6.064 3.506 ( 3.959 -2.612 -3.234) 5.741 3.506 ( 3.959 -2.612 3.234) 5.741 3.657 ( -1.216 4.345 -2.108) 4.980 3.657 ( -1.216 4.345 2.108) 4.980 3.698 ( -2.949 3.633 -1.448) 4.898 3.698 ( -2.949 3.633 1.448) 4.898 3.812 ( 1.569 13.149 -0.491) 13.251 3.812 ( 1.569 13.149 0.491) 13.251 3.985 ( -1.140 10.612 -3.093) 11.112 3.985 ( -1.140 10.612 3.093) 11.112 4.170 ( -1.891 -0.181 -2.121) 2.848 4.170 ( -1.891 -0.181 2.121) 2.848 4.274 ( -5.209 -3.865 -7.179) 9.675 4.274 ( -5.209 -3.865 7.179) 9.675 4.813 ( 3.874 6.011 -0.558) 7.172 4.813 ( 3.874 6.011 0.558) 7.172 4.892 ( 3.358 3.295 -0.594) 4.742 4.892 ( 3.358 3.295 0.594) 4.742 5.241 ( 4.029 -1.337 -1.036) 4.369 5.241 ( 4.029 -1.337 1.036) 4.369 5.335 ( -2.923 -3.431 -1.988) 4.926 5.335 ( -2.923 -3.431 1.988) 4.926 5.431 ( 3.073 0.535 -0.231) 3.128 5.431 ( 3.073 0.535 0.231) 3.128 5.547 ( 1.592 -4.670 -1.814) 5.257 5.547 ( 1.592 -4.670 1.814) 5.257 5.616 ( -1.152 -5.827 -1.229) 6.066 5.616 ( -1.152 -5.827 1.229) 6.066 5.651 ( -6.225 4.755 -2.670) 8.276 5.651 ( -6.225 4.755 2.670) 8.276 5.980 ( -4.149 -10.664 -0.826) 11.472 5.980 ( -4.149 -10.664 0.826) 11.472 6.104 ( -5.374 -6.517 -1.372) 8.558 6.104 ( -5.374 -6.517 1.372) 8.558 11.828 ( 1.340 -1.595 -0.210) 2.093 11.828 ( 1.340 -1.595 0.210) 2.093 11.931 ( 1.589 -3.494 -0.240) 3.846 11.931 ( 1.589 -3.494 0.240) 3.846 13.387 ( 2.389 -1.046 -1.794) 3.166 13.387 ( 2.389 -1.046 1.794) 3.166 13.504 ( -3.261 -3.231 -0.251) 4.597 13.504 ( -3.261 -3.231 0.251) 4.597 13.850 ( 1.463 3.567 -0.531) 3.892 13.850 ( 1.463 3.567 0.531) 3.892 14.062 ( -0.379 4.002 -0.488) 4.050 14.062 ( -0.379 4.002 0.488) 4.050 14.361 ( 3.753 -3.864 -1.570) 5.611 14.361 ( 3.753 -3.864 1.570) 5.611 14.523 ( -3.259 -0.304 -2.523) 4.133 14.523 ( -3.259 -0.304 2.523) 4.133 ======================= Grid point 132 (44/48) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 0.000 0.061 0.000) 0.061 0.918 ( 0.000 0.061 0.000) 0.061 1.083 ( 0.000 -3.498 0.000) 3.498 1.083 ( 0.000 -3.498 0.000) 3.498 1.552 ( -0.000 10.331 -0.000) 10.331 1.552 ( -0.000 10.331 0.000) 10.331 1.615 ( 0.000 4.484 -0.000) 4.484 1.615 ( 0.000 4.484 0.000) 4.484 1.715 ( -0.000 1.538 -0.000) 1.538 1.715 ( 0.000 1.538 0.000) 1.538 1.786 ( 0.000 3.567 0.000) 3.567 1.786 ( 0.000 3.567 0.000) 3.567 2.070 ( -0.000 3.009 0.000) 3.009 2.070 ( 0.000 3.009 0.000) 3.009 2.079 ( 0.000 5.020 0.000) 5.020 2.079 ( 0.000 5.020 -0.000) 5.020 2.273 ( 0.000 -0.928 0.000) 0.928 2.273 ( 0.000 -0.928 0.000) 0.928 2.458 ( 0.000 -0.973 -0.000) 0.973 2.458 ( 0.000 -0.973 0.000) 0.973 2.536 ( 0.000 7.902 -0.000) 7.902 2.536 ( 0.000 7.902 0.000) 7.902 2.611 ( 0.000 1.364 -0.000) 1.364 2.611 ( 0.000 1.364 0.000) 1.364 2.644 ( -0.000 8.155 -0.000) 8.155 2.644 ( -0.000 8.155 0.000) 8.155 2.734 ( 0.000 3.579 -0.000) 3.579 2.734 ( 0.000 3.579 0.000) 3.579 2.902 ( 0.000 -0.787 -0.000) 0.787 2.902 ( 0.000 -0.787 0.000) 0.787 3.021 ( 0.000 -0.157 0.000) 0.157 3.021 ( 0.000 -0.157 0.000) 0.157 3.269 ( 0.000 4.319 0.000) 4.319 3.269 ( 0.000 4.319 0.000) 4.319 3.569 ( 0.000 -4.408 0.000) 4.408 3.569 ( 0.000 -4.408 0.000) 4.408 3.616 ( -0.000 2.247 0.000) 2.247 3.616 ( 0.000 2.247 0.000) 2.247 3.671 ( 0.000 6.270 0.000) 6.270 3.671 ( 0.000 6.270 0.000) 6.270 3.832 ( 0.000 12.788 0.000) 12.788 3.832 ( 0.000 12.788 0.000) 12.788 3.982 ( 0.000 12.689 0.000) 12.689 3.982 ( 0.000 12.689 0.000) 12.689 4.172 ( 0.000 -0.575 -0.000) 0.575 4.172 ( 0.000 -0.575 0.000) 0.575 4.183 ( -0.000 -3.962 -0.000) 3.962 4.183 ( -0.000 -3.962 0.000) 3.962 4.860 ( 0.000 6.930 0.000) 6.930 4.860 ( 0.000 6.930 0.000) 6.930 4.919 ( 0.000 4.584 -0.000) 4.584 4.919 ( 0.000 4.584 0.000) 4.584 5.283 ( 0.000 1.201 -0.000) 1.201 5.283 ( -0.000 1.201 0.000) 1.201 5.296 ( 0.000 -5.042 -0.000) 5.042 5.296 ( 0.000 -5.042 0.000) 5.042 5.520 ( -0.000 -1.942 -0.000) 1.942 5.520 ( -0.000 -1.942 0.000) 1.942 5.527 ( 0.000 2.380 -0.000) 2.380 5.527 ( 0.000 2.380 0.000) 2.380 5.576 ( -0.000 -3.074 -0.000) 3.074 5.576 ( -0.000 -3.074 0.000) 3.074 5.598 ( 0.000 -4.590 -0.000) 4.590 5.598 ( 0.000 -4.590 0.000) 4.590 5.943 ( 0.000 -10.699 0.000) 10.699 5.943 ( 0.000 -10.699 0.000) 10.699 6.046 ( -0.000 -7.709 0.000) 7.709 6.046 ( 0.000 -7.709 0.000) 7.709 11.841 ( 0.000 -1.387 0.000) 1.387 11.841 ( 0.000 -1.387 0.000) 1.387 11.946 ( 0.000 -3.714 0.000) 3.714 11.946 ( 0.000 -3.714 0.000) 3.714 13.429 ( -0.000 -1.770 0.000) 1.770 13.429 ( 0.000 -1.770 0.000) 1.770 13.454 ( -0.000 -2.851 0.000) 2.851 13.454 ( 0.000 -2.851 0.000) 2.851 13.865 ( 0.000 3.840 0.000) 3.840 13.865 ( 0.000 3.840 0.000) 3.840 14.057 ( 0.000 4.755 0.000) 4.755 14.057 ( 0.000 4.755 0.000) 4.755 14.408 ( -0.000 -4.377 -0.000) 4.377 14.408 ( -0.000 -4.377 0.000) 4.377 14.482 ( 0.000 -0.777 -0.000) 0.777 14.482 ( 0.000 -0.777 0.000) 0.777 ======================= Grid point 140 (45/48) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 1.166 -1.177) 1.657 0.818 ( 0.000 1.166 1.177) 1.657 0.877 ( 0.000 -2.050 -2.239) 3.036 0.877 ( 0.000 -2.050 2.239) 3.036 1.455 ( 0.000 11.516 -2.805) 11.852 1.455 ( 0.000 11.516 2.805) 11.852 1.703 ( 0.000 7.055 -2.203) 7.391 1.703 ( 0.000 7.055 2.203) 7.391 1.793 ( 0.000 -3.793 -0.046) 3.793 1.793 ( 0.000 -3.793 0.046) 3.793 1.865 ( 0.000 -0.836 -0.871) 1.208 1.865 ( 0.000 -0.836 0.871) 1.208 1.888 ( 0.000 -2.494 -1.247) 2.788 1.888 ( 0.000 -2.494 1.247) 2.788 2.100 ( 0.000 -0.837 -4.201) 4.283 2.100 ( 0.000 -0.837 4.201) 4.283 2.164 ( 0.000 3.647 -2.563) 4.458 2.164 ( 0.000 3.647 2.563) 4.458 2.250 ( 0.000 -2.038 -2.935) 3.573 2.250 ( 0.000 -2.038 2.935) 3.573 2.389 ( 0.000 -0.868 -1.995) 2.176 2.389 ( 0.000 -0.868 1.995) 2.176 2.542 ( 0.000 0.889 -0.688) 1.124 2.542 ( 0.000 0.889 0.688) 1.124 2.776 ( 0.000 5.027 -0.072) 5.028 2.776 ( 0.000 5.027 0.072) 5.028 2.856 ( 0.000 4.869 -3.810) 6.183 2.856 ( 0.000 4.869 3.810) 6.183 3.018 ( 0.000 -0.257 -6.706) 6.711 3.018 ( 0.000 -0.257 6.706) 6.711 3.072 ( 0.000 2.434 -0.195) 2.442 3.072 ( 0.000 2.434 0.195) 2.442 3.336 ( 0.000 -1.935 -5.307) 5.649 3.336 ( 0.000 -1.935 5.307) 5.649 3.382 ( 0.000 -3.058 -3.686) 4.789 3.382 ( 0.000 -3.058 3.686) 4.789 3.717 ( 0.000 1.472 -0.345) 1.512 3.717 ( 0.000 1.472 0.345) 1.512 3.831 ( 0.000 -0.021 -0.501) 0.502 3.831 ( 0.000 -0.021 0.501) 0.502 3.976 ( 0.000 1.619 -0.119) 1.623 3.976 ( 0.000 1.619 0.119) 1.623 4.191 ( 0.000 4.529 -0.882) 4.614 4.191 ( 0.000 4.529 0.882) 4.614 4.336 ( 0.000 8.350 -2.244) 8.646 4.336 ( 0.000 8.350 2.244) 8.646 4.424 ( 0.000 7.580 -0.376) 7.589 4.424 ( 0.000 7.580 0.376) 7.589 4.778 ( 0.000 2.581 -1.779) 3.134 4.778 ( 0.000 2.581 1.779) 3.134 4.802 ( 0.000 5.968 -1.759) 6.221 4.802 ( 0.000 5.968 1.759) 6.221 5.046 ( 0.000 -7.447 -2.351) 7.809 5.046 ( 0.000 -7.447 2.351) 7.809 5.162 ( 0.000 -12.906 -2.746) 13.195 5.162 ( 0.000 -12.906 2.746) 13.195 5.337 ( 0.000 -2.771 -2.223) 3.553 5.337 ( 0.000 -2.771 2.223) 3.553 5.523 ( 0.000 1.262 -1.598) 2.037 5.523 ( 0.000 1.262 1.598) 2.037 5.557 ( 0.000 -2.264 -0.660) 2.358 5.557 ( 0.000 -2.264 0.660) 2.358 5.858 ( 0.000 2.073 -1.187) 2.389 5.858 ( 0.000 2.073 1.187) 2.389 6.034 ( 0.000 -1.507 -0.938) 1.775 6.034 ( 0.000 -1.507 0.938) 1.775 6.182 ( 0.000 -2.113 -0.973) 2.326 6.182 ( 0.000 -2.113 0.973) 2.326 11.754 ( 0.000 -0.873 -0.094) 0.878 11.754 ( 0.000 -0.873 0.094) 0.878 11.828 ( 0.000 -1.216 -0.229) 1.238 11.828 ( 0.000 -1.216 0.229) 1.238 13.353 ( 0.000 0.539 -0.998) 1.134 13.353 ( 0.000 0.539 0.998) 1.134 13.521 ( 0.000 -2.000 -0.533) 2.070 13.521 ( 0.000 -2.000 0.533) 2.070 13.838 ( 0.000 1.231 -1.487) 1.930 13.838 ( 0.000 1.231 1.487) 1.930 14.055 ( 0.000 -2.316 -2.215) 3.205 14.055 ( 0.000 -2.316 2.215) 3.205 14.257 ( 0.000 1.204 -1.538) 1.953 14.257 ( 0.000 1.204 1.538) 1.953 14.638 ( 0.000 1.036 -0.181) 1.052 14.638 ( 0.000 1.036 0.181) 1.052 ======================= Grid point 142 (46/48) ======================= q-point: ( 0.17 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 2.430 0.706 -1.544) 2.964 0.843 ( 2.430 0.706 1.544) 2.964 0.929 ( 4.423 -1.986 -1.529) 5.084 0.929 ( 4.423 -1.986 1.529) 5.084 1.510 ( 4.538 8.912 -3.676) 10.655 1.510 ( 4.538 8.912 3.676) 10.655 1.754 ( 3.678 3.473 -2.806) 5.785 1.754 ( 3.678 3.473 2.806) 5.785 1.782 ( -0.170 1.845 -2.304) 2.957 1.782 ( -0.170 1.845 2.304) 2.957 1.844 ( -1.934 1.227 -1.547) 2.764 1.844 ( -1.934 1.227 1.547) 2.764 1.971 ( 7.962 -3.934 -2.931) 9.352 1.971 ( 7.962 -3.934 2.931) 9.352 2.067 ( 0.088 -0.935 -2.274) 2.460 2.067 ( 0.088 -0.935 2.274) 2.460 2.210 ( 3.928 2.648 -2.092) 5.179 2.210 ( 3.928 2.648 2.092) 5.179 2.337 ( 3.844 -2.191 -1.022) 4.541 2.337 ( 3.844 -2.191 1.022) 4.541 2.428 ( 6.991 -0.054 -1.961) 7.261 2.428 ( 6.991 -0.054 1.961) 7.261 2.515 ( -2.111 0.740 -1.941) 2.961 2.515 ( -2.111 0.740 1.941) 2.961 2.750 ( -2.781 2.871 -0.379) 4.016 2.750 ( -2.781 2.871 0.379) 4.016 2.845 ( -0.385 6.540 -3.638) 7.493 2.845 ( -0.385 6.540 3.638) 7.493 3.003 ( -3.533 2.581 -7.440) 8.631 3.003 ( -3.533 2.581 7.440) 8.631 3.042 ( -1.323 -1.195 -2.699) 3.235 3.042 ( -1.323 -1.195 2.699) 3.235 3.338 ( 0.985 -1.149 -4.024) 4.299 3.338 ( 0.985 -1.149 4.024) 4.299 3.401 ( 1.688 -2.451 -2.639) 3.978 3.401 ( 1.688 -2.451 2.639) 3.978 3.719 ( -0.360 1.081 -0.638) 1.306 3.719 ( -0.360 1.081 0.638) 1.306 3.792 ( -3.624 0.425 -0.282) 3.659 3.792 ( -3.624 0.425 0.282) 3.659 3.980 ( 0.268 0.869 -0.407) 0.997 3.980 ( 0.268 0.869 0.407) 0.997 4.158 ( -3.209 3.301 -1.062) 4.724 4.158 ( -3.209 3.301 1.062) 4.724 4.351 ( 0.922 9.702 -0.954) 9.792 4.351 ( 0.922 9.702 0.954) 9.792 4.417 ( -0.272 9.076 -1.503) 9.203 4.417 ( -0.272 9.076 1.503) 9.203 4.821 ( 3.743 3.304 -1.752) 5.291 4.821 ( 3.743 3.304 1.752) 5.291 4.869 ( 6.434 5.773 -0.945) 8.696 4.869 ( 6.434 5.773 0.945) 8.696 5.058 ( 1.456 -8.855 -2.005) 9.196 5.058 ( 1.456 -8.855 2.005) 9.196 5.179 ( 2.049 -12.755 -2.904) 13.241 5.179 ( 2.049 -12.755 2.904) 13.241 5.324 ( -1.487 -2.877 -1.786) 3.698 5.324 ( -1.487 -2.877 1.786) 3.698 5.519 ( -0.312 1.032 -1.543) 1.882 5.519 ( -0.312 1.032 1.543) 1.882 5.547 ( -1.050 -2.092 -0.949) 2.526 5.547 ( -1.050 -2.092 0.949) 2.526 5.835 ( -2.505 2.392 -1.092) 3.632 5.835 ( -2.505 2.392 1.092) 3.632 5.963 ( -6.918 -1.843 -0.963) 7.223 5.963 ( -6.918 -1.843 0.963) 7.223 6.126 ( -5.705 -2.240 -0.996) 6.210 6.126 ( -5.705 -2.240 0.996) 6.210 11.772 ( 1.775 -0.672 -0.101) 1.900 11.772 ( 1.775 -0.672 0.101) 1.900 11.843 ( 1.382 -1.476 -0.168) 2.029 11.843 ( 1.382 -1.476 0.168) 2.029 13.358 ( 0.586 0.365 -0.960) 1.183 13.358 ( 0.586 0.365 0.960) 1.183 13.497 ( -2.269 -1.913 -0.387) 2.993 13.497 ( -2.269 -1.913 0.387) 2.993 13.865 ( 2.545 1.583 -1.319) 3.275 13.865 ( 2.545 1.583 1.319) 3.275 14.053 ( -0.220 -2.482 -2.008) 3.200 14.053 ( -0.220 -2.482 2.008) 3.200 14.282 ( 2.626 1.013 -1.413) 3.149 14.282 ( 2.626 1.013 1.413) 3.149 14.608 ( -3.083 1.002 -0.497) 3.279 14.608 ( -3.083 1.002 0.497) 3.279 ======================= Grid point 144 (47/48) ======================= q-point: ( 0.33 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 3.237 0.852 -1.649) 3.732 0.898 ( 3.237 0.852 1.649) 3.732 0.992 ( 1.792 -2.607 -1.446) 3.478 0.992 ( 1.792 -2.607 1.446) 3.478 1.595 ( 4.844 4.799 -2.497) 7.262 1.595 ( 4.844 4.799 2.497) 7.262 1.745 ( -2.176 1.014 -2.749) 3.650 1.745 ( -2.176 1.014 2.749) 3.650 1.801 ( -1.179 3.158 -3.050) 4.546 1.801 ( -1.179 3.158 3.050) 4.546 1.823 ( 0.430 1.078 -1.754) 2.104 1.823 ( 0.430 1.078 1.754) 2.104 2.081 ( 3.803 2.785 -1.088) 4.837 2.081 ( 3.803 2.785 1.088) 4.837 2.143 ( 4.833 -2.235 -0.385) 5.339 2.143 ( 4.833 -2.235 0.385) 5.339 2.267 ( -0.125 4.085 -2.343) 4.711 2.267 ( -0.125 4.085 2.343) 4.711 2.395 ( 2.263 -5.626 -1.269) 6.196 2.395 ( 2.263 -5.626 1.269) 6.196 2.498 ( 5.734 2.091 -1.252) 6.231 2.498 ( 5.734 2.091 1.252) 6.231 2.620 ( 8.734 0.135 -0.623) 8.757 2.620 ( 8.734 0.135 0.623) 8.757 2.713 ( 0.539 1.499 -1.028) 1.896 2.713 ( 0.539 1.499 1.028) 1.896 2.840 ( -1.520 6.023 -3.809) 7.287 2.840 ( -1.520 6.023 3.809) 7.287 2.914 ( -3.930 2.172 -4.055) 6.050 2.914 ( -3.930 2.172 4.055) 6.050 3.018 ( -1.996 -2.476 -1.409) 3.478 3.018 ( -1.996 -2.476 1.409) 3.478 3.370 ( 1.526 2.516 -0.683) 3.020 3.370 ( 1.526 2.516 0.683) 3.020 3.441 ( 2.815 -2.972 -2.362) 4.726 3.441 ( 2.815 -2.972 2.362) 4.726 3.692 ( -2.327 1.350 -1.077) 2.897 3.692 ( -2.327 1.350 1.077) 2.897 3.727 ( -2.713 -0.136 -0.703) 2.806 3.727 ( -2.713 -0.136 0.703) 2.806 3.983 ( 0.239 -0.536 -1.320) 1.444 3.983 ( 0.239 -0.536 1.320) 1.444 4.083 ( -4.607 0.545 -1.516) 4.881 4.083 ( -4.607 0.545 1.516) 4.881 4.351 ( -0.591 14.439 -1.494) 14.528 4.351 ( -0.591 14.439 1.494) 14.528 4.425 ( 0.706 11.063 -2.483) 11.360 4.425 ( 0.706 11.063 2.483) 11.360 4.907 ( 5.119 3.426 -0.639) 6.193 4.907 ( 5.119 3.426 0.639) 6.193 4.965 ( 2.942 3.625 -0.665) 4.715 4.965 ( 2.942 3.625 0.665) 4.715 5.100 ( 2.506 -9.892 -1.860) 10.372 5.100 ( 2.506 -9.892 1.860) 10.372 5.242 ( 2.634 -11.258 -3.148) 11.983 5.242 ( 2.634 -11.258 3.148) 11.983 5.295 ( 0.843 -3.023 -1.442) 3.454 5.295 ( 0.843 -3.023 1.442) 3.454 5.498 ( -3.311 -2.128 -1.185) 4.110 5.498 ( -3.311 -2.128 1.185) 4.110 5.537 ( 1.414 0.861 -0.315) 1.685 5.537 ( 1.414 0.861 0.315) 1.685 5.745 ( -7.743 2.382 -0.937) 8.155 5.745 ( -7.743 2.382 0.937) 8.155 5.855 ( -2.531 -1.673 -0.972) 3.186 5.855 ( -2.531 -1.673 0.972) 3.186 5.999 ( -7.137 -2.865 -1.040) 7.760 5.999 ( -7.137 -2.865 1.040) 7.760 11.810 ( 2.030 -0.058 -0.079) 2.032 11.810 ( 2.030 -0.058 0.079) 2.032 11.866 ( 0.851 -2.149 -0.082) 2.313 11.866 ( 0.851 -2.149 0.082) 2.313 13.375 ( 1.316 -0.136 -0.759) 1.525 13.375 ( 1.316 -0.136 0.759) 1.525 13.450 ( -2.558 -1.553 -0.099) 2.994 13.450 ( -2.558 -1.553 0.099) 2.994 13.915 ( 2.481 2.652 -0.902) 3.742 13.915 ( 2.481 2.652 0.902) 3.742 14.045 ( -0.602 -3.369 -1.334) 3.673 14.045 ( -0.602 -3.369 1.334) 3.673 14.347 ( 4.228 1.112 -1.283) 4.556 14.347 ( 4.228 1.112 1.283) 4.556 14.535 ( -4.615 0.629 -0.891) 4.742 14.535 ( -4.615 0.629 0.891) 4.742 ======================= Grid point 146 (48/48) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -0.000 1.943 0.000) 1.943 0.938 ( 0.000 1.943 0.000) 1.943 1.001 ( 0.000 -3.788 0.000) 3.788 1.001 ( 0.000 -3.788 0.000) 3.788 1.680 ( -0.000 2.331 -0.000) 2.331 1.680 ( -0.000 2.331 0.000) 2.331 1.688 ( 0.000 1.686 -0.000) 1.686 1.688 ( 0.000 1.686 0.000) 1.686 1.789 ( -0.000 3.950 -0.000) 3.950 1.789 ( -0.000 3.950 0.000) 3.950 1.822 ( 0.000 0.457 -0.000) 0.457 1.822 ( 0.000 0.457 0.000) 0.457 2.127 ( 0.000 2.864 -0.000) 2.864 2.127 ( 0.000 2.864 0.000) 2.864 2.181 ( 0.000 0.488 0.000) 0.488 2.181 ( 0.000 0.488 0.000) 0.488 2.256 ( 0.000 3.055 0.000) 3.055 2.256 ( 0.000 3.055 0.000) 3.055 2.381 ( 0.000 -5.909 0.000) 5.909 2.381 ( 0.000 -5.909 0.000) 5.909 2.648 ( -0.000 1.973 -0.000) 1.973 2.648 ( 0.000 1.973 0.000) 1.973 2.653 ( 0.000 2.481 -0.000) 2.481 2.653 ( 0.000 2.481 -0.000) 2.481 2.784 ( 0.000 2.870 -0.000) 2.870 2.784 ( 0.000 2.870 0.000) 2.870 2.785 ( -0.000 1.163 -0.000) 1.163 2.785 ( -0.000 1.163 0.000) 1.163 2.891 ( 0.000 2.237 -0.000) 2.237 2.891 ( 0.000 2.237 0.000) 2.237 2.979 ( 0.000 -3.708 -0.000) 3.708 2.979 ( 0.000 -3.708 0.000) 3.708 3.384 ( 0.000 5.247 -0.000) 5.247 3.384 ( 0.000 5.247 0.000) 5.247 3.478 ( 0.000 -3.972 0.000) 3.972 3.478 ( 0.000 -3.972 0.000) 3.972 3.662 ( 0.000 2.374 -0.000) 2.374 3.662 ( 0.000 2.374 0.000) 2.374 3.702 ( 0.000 -0.768 -0.000) 0.768 3.702 ( 0.000 -0.768 0.000) 0.768 4.002 ( 0.000 -0.435 -0.000) 0.435 4.002 ( 0.000 -0.435 0.000) 0.435 4.014 ( -0.000 -2.157 -0.000) 2.157 4.014 ( -0.000 -2.157 0.000) 2.157 4.344 ( 0.000 16.811 0.000) 16.811 4.344 ( 0.000 16.811 0.000) 16.811 4.432 ( -0.000 12.587 0.000) 12.587 4.432 ( -0.000 12.587 0.000) 12.587 4.973 ( 0.000 3.056 0.000) 3.056 4.973 ( 0.000 3.056 0.000) 3.056 4.982 ( 0.000 1.087 0.000) 1.087 4.982 ( 0.000 1.087 0.000) 1.087 5.127 ( 0.000 -7.355 -0.000) 7.355 5.127 ( 0.000 -7.355 0.000) 7.355 5.229 ( 0.000 -10.084 0.000) 10.084 5.229 ( -0.000 -10.084 0.000) 10.084 5.397 ( 0.000 -4.377 -0.000) 4.377 5.397 ( 0.000 -4.377 0.000) 4.377 5.404 ( -0.000 -3.231 -0.000) 3.231 5.404 ( -0.000 -3.231 0.000) 3.231 5.601 ( -0.000 1.866 0.000) 1.866 5.601 ( 0.000 1.866 0.000) 1.866 5.613 ( -0.000 1.213 -0.000) 1.213 5.613 ( 0.000 1.213 0.000) 1.213 5.852 ( 0.000 0.572 0.000) 0.572 5.852 ( 0.000 0.572 0.000) 0.572 5.910 ( -0.000 -4.707 0.000) 4.707 5.910 ( 0.000 -4.707 0.000) 4.707 11.832 ( 0.000 0.707 0.000) 0.707 11.832 ( 0.000 0.707 0.000) 0.707 11.872 ( 0.000 -2.922 0.000) 2.922 11.872 ( 0.000 -2.922 0.000) 2.922 13.403 ( -0.000 -0.520 0.000) 0.520 13.403 ( 0.000 -0.520 0.000) 0.520 13.410 ( 0.000 -1.225 0.000) 1.225 13.410 ( 0.000 -1.225 0.000) 1.225 13.942 ( 0.000 3.877 0.000) 3.877 13.942 ( 0.000 3.877 0.000) 3.877 14.037 ( 0.000 -4.592 0.000) 4.592 14.037 ( 0.000 -4.592 0.000) 4.592 14.413 ( 0.000 3.045 -0.000) 3.045 14.413 ( 0.000 3.045 0.000) 3.045 14.464 ( -0.000 -1.353 0.000) 1.353 14.464 ( -0.000 -1.353 0.000) 1.353 =================== 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 3/14112 10.0 49.588 21.999 28.202 0.000 0.000 0.000 3/14112 20.0 10.811 5.507 4.940 0.000 0.000 0.000 3/14112 30.0 5.069 2.847 2.172 0.000 0.000 0.000 3/14112 40.0 3.201 1.937 1.352 0.000 0.000 0.000 3/14112 50.0 2.334 1.506 0.985 0.000 0.000 0.000 3/14112 60.0 1.844 1.257 0.781 0.000 0.000 0.000 3/14112 70.0 1.532 1.093 0.650 0.000 0.000 0.000 3/14112 80.0 1.315 0.974 0.559 0.000 0.000 0.000 3/14112 90.0 1.155 0.883 0.492 0.000 0.000 0.000 3/14112 100.0 1.033 0.809 0.440 0.000 0.000 0.000 3/14112 110.0 0.935 0.748 0.398 0.000 0.000 0.000 3/14112 120.0 0.855 0.697 0.364 0.000 0.000 0.000 3/14112 130.0 0.789 0.653 0.336 0.000 0.000 0.000 3/14112 140.0 0.733 0.614 0.312 0.000 0.000 0.000 3/14112 150.0 0.685 0.581 0.292 0.000 0.000 0.000 3/14112 160.0 0.643 0.551 0.274 0.000 0.000 0.000 3/14112 170.0 0.606 0.524 0.258 0.000 0.000 0.000 3/14112 180.0 0.573 0.500 0.244 0.000 0.000 0.000 3/14112 190.0 0.544 0.478 0.232 0.000 0.000 0.000 3/14112 200.0 0.518 0.459 0.221 0.000 0.000 0.000 3/14112 210.0 0.495 0.440 0.211 0.000 0.000 0.000 3/14112 220.0 0.473 0.424 0.202 0.000 0.000 0.000 3/14112 230.0 0.453 0.408 0.194 0.000 0.000 0.000 3/14112 240.0 0.435 0.394 0.186 0.000 0.000 0.000 3/14112 250.0 0.419 0.381 0.179 0.000 0.000 0.000 3/14112 260.0 0.403 0.368 0.172 0.000 0.000 0.000 3/14112 270.0 0.389 0.357 0.166 0.000 0.000 0.000 3/14112 280.0 0.376 0.346 0.161 0.000 0.000 0.000 3/14112 290.0 0.364 0.336 0.155 0.000 0.000 0.000 3/14112 300.0 0.352 0.326 0.151 0.000 0.000 0.000 3/14112 310.0 0.341 0.317 0.146 0.000 0.000 0.000 3/14112 320.0 0.331 0.308 0.142 0.000 0.000 0.000 3/14112 330.0 0.321 0.300 0.138 0.000 0.000 0.000 3/14112 340.0 0.312 0.292 0.134 0.000 0.000 0.000 3/14112 350.0 0.304 0.285 0.130 0.000 0.000 0.000 3/14112 360.0 0.296 0.278 0.127 0.000 0.000 0.000 3/14112 370.0 0.288 0.272 0.123 0.000 0.000 0.000 3/14112 380.0 0.281 0.265 0.120 0.000 0.000 0.000 3/14112 390.0 0.274 0.259 0.117 0.000 0.000 0.000 3/14112 400.0 0.267 0.253 0.115 0.000 0.000 0.000 3/14112 410.0 0.261 0.248 0.112 0.000 0.000 0.000 3/14112 420.0 0.255 0.243 0.109 0.000 0.000 0.000 3/14112 430.0 0.249 0.238 0.107 0.000 0.000 0.000 3/14112 440.0 0.244 0.233 0.105 0.000 0.000 0.000 3/14112 450.0 0.239 0.228 0.102 0.000 0.000 0.000 3/14112 460.0 0.234 0.224 0.100 0.000 0.000 0.000 3/14112 470.0 0.229 0.219 0.098 0.000 0.000 0.000 3/14112 480.0 0.224 0.215 0.096 0.000 0.000 0.000 3/14112 490.0 0.220 0.211 0.094 0.000 0.000 0.000 3/14112 500.0 0.216 0.207 0.093 0.000 0.000 0.000 3/14112 510.0 0.212 0.204 0.091 0.000 0.000 0.000 3/14112 520.0 0.208 0.200 0.089 0.000 0.000 0.000 3/14112 530.0 0.204 0.197 0.088 0.000 0.000 0.000 3/14112 540.0 0.200 0.193 0.086 0.000 0.000 0.000 3/14112 550.0 0.197 0.190 0.084 0.000 0.000 0.000 3/14112 560.0 0.193 0.187 0.083 0.000 0.000 0.000 3/14112 570.0 0.190 0.184 0.082 0.000 0.000 0.000 3/14112 580.0 0.187 0.181 0.080 0.000 0.000 0.000 3/14112 590.0 0.184 0.178 0.079 0.000 0.000 0.000 3/14112 600.0 0.181 0.175 0.078 0.000 0.000 0.000 3/14112 610.0 0.178 0.173 0.076 0.000 0.000 0.000 3/14112 620.0 0.175 0.170 0.075 0.000 0.000 0.000 3/14112 630.0 0.172 0.168 0.074 0.000 0.000 0.000 3/14112 640.0 0.170 0.165 0.073 0.000 0.000 0.000 3/14112 650.0 0.167 0.163 0.072 0.000 0.000 0.000 3/14112 660.0 0.165 0.160 0.071 0.000 0.000 0.000 3/14112 670.0 0.162 0.158 0.070 0.000 0.000 0.000 3/14112 680.0 0.160 0.156 0.069 0.000 0.000 0.000 3/14112 690.0 0.158 0.154 0.068 0.000 0.000 0.000 3/14112 700.0 0.156 0.152 0.067 0.000 0.000 0.000 3/14112 710.0 0.153 0.150 0.066 0.000 0.000 0.000 3/14112 720.0 0.151 0.148 0.065 0.000 0.000 0.000 3/14112 730.0 0.149 0.146 0.064 0.000 0.000 0.000 3/14112 740.0 0.147 0.144 0.063 0.000 0.000 0.000 3/14112 750.0 0.145 0.142 0.063 0.000 0.000 0.000 3/14112 760.0 0.144 0.141 0.062 0.000 0.000 0.000 3/14112 770.0 0.142 0.139 0.061 0.000 0.000 0.000 3/14112 780.0 0.140 0.137 0.060 0.000 0.000 0.000 3/14112 790.0 0.138 0.136 0.059 0.000 0.000 0.000 3/14112 800.0 0.137 0.134 0.059 0.000 0.000 0.000 3/14112 810.0 0.135 0.132 0.058 0.000 0.000 0.000 3/14112 820.0 0.133 0.131 0.057 0.000 0.000 0.000 3/14112 830.0 0.132 0.129 0.057 0.000 0.000 0.000 3/14112 840.0 0.130 0.128 0.056 0.000 0.000 0.000 3/14112 850.0 0.129 0.126 0.055 0.000 0.000 0.000 3/14112 860.0 0.127 0.125 0.055 0.000 0.000 0.000 3/14112 870.0 0.126 0.124 0.054 0.000 0.000 0.000 3/14112 880.0 0.124 0.122 0.054 0.000 0.000 0.000 3/14112 890.0 0.123 0.121 0.053 0.000 0.000 0.000 3/14112 900.0 0.122 0.120 0.052 0.000 0.000 0.000 3/14112 910.0 0.120 0.119 0.052 0.000 0.000 0.000 3/14112 920.0 0.119 0.117 0.051 0.000 0.000 0.000 3/14112 930.0 0.118 0.116 0.051 0.000 0.000 0.000 3/14112 940.0 0.117 0.115 0.050 0.000 0.000 0.000 3/14112 950.0 0.115 0.114 0.050 0.000 0.000 0.000 3/14112 960.0 0.114 0.113 0.049 0.000 0.000 0.000 3/14112 970.0 0.113 0.112 0.049 0.000 0.000 0.000 3/14112 980.0 0.112 0.110 0.048 0.000 0.000 0.000 3/14112 990.0 0.111 0.109 0.048 0.000 0.000 0.000 3/14112 1000.0 0.110 0.108 0.047 0.000 0.000 0.000 3/14112 Thermal conductivity related properties were written into "kappa-m674.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:00:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|