# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/2209a5b5-7571-4eb6-8b9e-55fd8a681eee/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for LiGaI4 / P2_1/c (14) / materials id 567967](https://mdr.nims.go.jp/datasets/db60cba8-802c-474d-92e9-84359bf45bb6) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 17:52:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P2_1/c (14)Number of symmetry operations in supercell: 16------------------------------ primitive cell ------------------------------Lattice vectors: a 7.972575780052563 0.000000000000000 0.000000000000000 b 0.000000000000000 7.371477920000000 0.000000000000000 c -0.717015214534694 0.000000000000000 14.591733163720303Atomic positions (fractional): *1 Li 0.85476735330977 0.50710431316346 0.62067292340458 6.941 2 Li 0.14523264669024 0.00710431316346 0.87932707659542 6.941 3 Li 0.85476735330977 0.99289568683654 0.12067292340457 6.941 4 Li 0.14523264669024 0.49289568683654 0.37932707659542 6.941 *5 Ga 0.70239213345261 0.67294557447828 0.40019014952367 69.723 6 Ga 0.29760786654739 0.17294557447828 0.09980985047633 69.723 7 Ga 0.70239213345261 0.82705442552172 0.90019014952367 69.723 8 Ga 0.29760786654739 0.32705442552172 0.59980985047633 69.723 *9 I 0.06054641886285 0.17791680535633 0.68863646616240 126.904 *10 I 0.31216241737308 0.32745574047781 0.94443343405129 126.904 *11 I 0.81260852008048 0.34768817738954 0.43250124882064 126.904 12 I 0.31216241737308 0.17254425952219 0.44443343405129 126.904 13 I 0.68783758262692 0.82745574047781 0.55556656594871 126.904 *14 I 0.57195648305825 0.18361098560966 0.19590169675774 126.904 15 I 0.42804351694175 0.68361098560966 0.30409830324226 126.904 16 I 0.42804351694175 0.81638901439034 0.80409830324226 126.904 17 I 0.18739147991952 0.65231182261046 0.56749875117936 126.904 18 I 0.81260852008048 0.15231182261046 0.93250124882064 126.904 19 I 0.57195648305825 0.31638901439034 0.69590169675774 126.904 20 I 0.06054641886285 0.32208319464367 0.18863646616240 126.904 21 I 0.93945358113715 0.82208319464367 0.31136353383760 126.904 22 I 0.18739147991952 0.84768817738954 0.06749875117936 126.904 23 I 0.68783758262692 0.67254425952219 0.05556656594871 126.904 24 I 0.93945358113715 0.67791680535633 0.81136353383760 126.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.972575780052563 0.000000000000000 0.000000000000000 b 0.000000000000000 7.371477920000000 0.000000000000000 c -0.717015214534694 0.000000000000000 14.591733163720303Atomic positions (fractional): *1 Li 0.85476735330977 0.50710431316346 0.62067292340458 6.941 > 1 2 Li 0.14523264669024 0.00710431316346 0.87932707659542 6.941 > 2 3 Li 0.85476735330977 0.99289568683654 0.12067292340457 6.941 > 3 4 Li 0.14523264669024 0.49289568683654 0.37932707659542 6.941 > 4 *5 Ga 0.70239213345261 0.67294557447828 0.40019014952367 69.723 > 5 6 Ga 0.29760786654739 0.17294557447828 0.09980985047633 69.723 > 6 7 Ga 0.70239213345261 0.82705442552172 0.90019014952367 69.723 > 7 8 Ga 0.29760786654739 0.32705442552172 0.59980985047633 69.723 > 8 *9 I 0.06054641886285 0.17791680535633 0.68863646616240 126.904 > 9 *10 I 0.31216241737308 0.32745574047781 0.94443343405129 126.904 > 10 *11 I 0.81260852008048 0.34768817738954 0.43250124882064 126.904 > 11 12 I 0.31216241737308 0.17254425952219 0.44443343405129 126.904 > 12 13 I 0.68783758262692 0.82745574047781 0.55556656594871 126.904 > 13 *14 I 0.57195648305825 0.18361098560966 0.19590169675774 126.904 > 14 15 I 0.42804351694175 0.68361098560966 0.30409830324226 126.904 > 15 16 I 0.42804351694175 0.81638901439034 0.80409830324226 126.904 > 16 17 I 0.18739147991952 0.65231182261046 0.56749875117936 126.904 > 17 18 I 0.81260852008048 0.15231182261046 0.93250124882064 126.904 > 18 19 I 0.57195648305825 0.31638901439034 0.69590169675774 126.904 > 19 20 I 0.06054641886285 0.32208319464367 0.18863646616240 126.904 > 20 21 I 0.93945358113715 0.82208319464367 0.31136353383760 126.904 > 21 22 I 0.18739147991952 0.84768817738954 0.06749875117936 126.904 > 22 23 I 0.68783758262692 0.67254425952219 0.05556656594871 126.904 > 23 24 I 0.93945358113715 0.67791680535633 0.81136353383760 126.904 > 24-------------------------------- super cell --------------------------------Lattice vectors: a 15.945151560105126 0.000000000000000 0.000000000000000 b 0.000000000000000 14.742955840000000 0.000000000000000 c -0.717015214534694 0.000000000000000 14.591733163720303Atomic positions (fractional): *1 Li 0.42738367665488 0.25355215658173 0.62067292340458 6.941 > 1 2 Li 0.92738367665488 0.25355215658173 0.62067292340458 6.941 > 1 3 Li 0.42738367665488 0.75355215658173 0.62067292340458 6.941 > 1 4 Li 0.92738367665488 0.75355215658173 0.62067292340458 6.941 > 1 5 Li 0.07261632334512 0.00355215658173 0.87932707659542 6.941 > 2 6 Li 0.57261632334512 0.00355215658173 0.87932707659542 6.941 > 2 7 Li 0.07261632334512 0.50355215658173 0.87932707659542 6.941 > 2 8 Li 0.57261632334512 0.50355215658173 0.87932707659542 6.941 > 2 9 Li 0.42738367665488 0.49644784341827 0.12067292340457 6.941 > 3 10 Li 0.92738367665488 0.49644784341827 0.12067292340457 6.941 > 3 11 Li 0.42738367665488 0.99644784341827 0.12067292340457 6.941 > 3 12 Li 0.92738367665488 0.99644784341827 0.12067292340457 6.941 > 3 13 Li 0.07261632334512 0.24644784341827 0.37932707659542 6.941 > 4 14 Li 0.57261632334512 0.24644784341827 0.37932707659542 6.941 > 4 15 Li 0.07261632334512 0.74644784341827 0.37932707659542 6.941 > 4 16 Li 0.57261632334512 0.74644784341827 0.37932707659542 6.941 > 4 *17 Ga 0.35119606672631 0.33647278723914 0.40019014952367 69.723 > 5 18 Ga 0.85119606672631 0.33647278723914 0.40019014952367 69.723 > 5 19 Ga 0.35119606672631 0.83647278723914 0.40019014952367 69.723 > 5 20 Ga 0.85119606672631 0.83647278723914 0.40019014952367 69.723 > 5 21 Ga 0.14880393327369 0.08647278723914 0.09980985047633 69.723 > 6 22 Ga 0.64880393327369 0.08647278723914 0.09980985047633 69.723 > 6 23 Ga 0.14880393327369 0.58647278723914 0.09980985047633 69.723 > 6 24 Ga 0.64880393327369 0.58647278723914 0.09980985047633 69.723 > 6 25 Ga 0.35119606672631 0.41352721276086 0.90019014952367 69.723 > 7 26 Ga 0.85119606672631 0.41352721276086 0.90019014952367 69.723 > 7 27 Ga 0.35119606672631 0.91352721276086 0.90019014952367 69.723 > 7 28 Ga 0.85119606672631 0.91352721276086 0.90019014952367 69.723 > 7 29 Ga 0.14880393327369 0.16352721276086 0.59980985047633 69.723 > 8 30 Ga 0.64880393327369 0.16352721276086 0.59980985047633 69.723 > 8 31 Ga 0.14880393327369 0.66352721276086 0.59980985047633 69.723 > 8 32 Ga 0.64880393327369 0.66352721276086 0.59980985047633 69.723 > 8 *33 I 0.03027320943142 0.08895840267817 0.68863646616240 126.904 > 9 34 I 0.53027320943142 0.08895840267817 0.68863646616240 126.904 > 9 35 I 0.03027320943142 0.58895840267817 0.68863646616240 126.904 > 9 36 I 0.53027320943142 0.58895840267817 0.68863646616240 126.904 > 9 *37 I 0.15608120868654 0.16372787023891 0.94443343405129 126.904 > 10 38 I 0.65608120868654 0.16372787023891 0.94443343405129 126.904 > 10 39 I 0.15608120868654 0.66372787023891 0.94443343405129 126.904 > 10 40 I 0.65608120868654 0.66372787023891 0.94443343405129 126.904 > 10 *41 I 0.40630426004024 0.17384408869477 0.43250124882064 126.904 > 11 42 I 0.90630426004024 0.17384408869477 0.43250124882064 126.904 > 11 43 I 0.40630426004024 0.67384408869477 0.43250124882064 126.904 > 11 44 I 0.90630426004024 0.67384408869477 0.43250124882064 126.904 > 11 45 I 0.15608120868654 0.08627212976109 0.44443343405129 126.904 > 12 46 I 0.65608120868654 0.08627212976109 0.44443343405129 126.904 > 12 47 I 0.15608120868654 0.58627212976109 0.44443343405129 126.904 > 12 48 I 0.65608120868654 0.58627212976109 0.44443343405129 126.904 > 12 49 I 0.34391879131346 0.41372787023891 0.55556656594871 126.904 > 13 50 I 0.84391879131346 0.41372787023891 0.55556656594871 126.904 > 13 51 I 0.34391879131346 0.91372787023891 0.55556656594871 126.904 > 13 52 I 0.84391879131346 0.91372787023891 0.55556656594871 126.904 > 13 *53 I 0.28597824152913 0.09180549280483 0.19590169675774 126.904 > 14 54 I 0.78597824152913 0.09180549280483 0.19590169675774 126.904 > 14 55 I 0.28597824152913 0.59180549280483 0.19590169675774 126.904 > 14 56 I 0.78597824152913 0.59180549280483 0.19590169675774 126.904 > 14 57 I 0.21402175847087 0.34180549280483 0.30409830324226 126.904 > 15 58 I 0.71402175847087 0.34180549280483 0.30409830324226 126.904 > 15 59 I 0.21402175847087 0.84180549280483 0.30409830324226 126.904 > 15 60 I 0.71402175847087 0.84180549280483 0.30409830324226 126.904 > 15 61 I 0.21402175847087 0.40819450719517 0.80409830324226 126.904 > 16 62 I 0.71402175847087 0.40819450719517 0.80409830324226 126.904 > 16 63 I 0.21402175847087 0.90819450719517 0.80409830324226 126.904 > 16 64 I 0.71402175847087 0.90819450719517 0.80409830324226 126.904 > 16 65 I 0.09369573995976 0.32615591130523 0.56749875117936 126.904 > 17 66 I 0.59369573995976 0.32615591130523 0.56749875117936 126.904 > 17 67 I 0.09369573995976 0.82615591130523 0.56749875117936 126.904 > 17 68 I 0.59369573995976 0.82615591130523 0.56749875117936 126.904 > 17 69 I 0.40630426004024 0.07615591130523 0.93250124882064 126.904 > 18 70 I 0.90630426004024 0.07615591130523 0.93250124882064 126.904 > 18 71 I 0.40630426004024 0.57615591130523 0.93250124882064 126.904 > 18 72 I 0.90630426004024 0.57615591130523 0.93250124882064 126.904 > 18 73 I 0.28597824152913 0.15819450719517 0.69590169675774 126.904 > 19 74 I 0.78597824152913 0.15819450719517 0.69590169675774 126.904 > 19 75 I 0.28597824152913 0.65819450719517 0.69590169675774 126.904 > 19 76 I 0.78597824152913 0.65819450719517 0.69590169675774 126.904 > 19 77 I 0.03027320943142 0.16104159732183 0.18863646616240 126.904 > 20 78 I 0.53027320943142 0.16104159732183 0.18863646616240 126.904 > 20 79 I 0.03027320943142 0.66104159732183 0.18863646616240 126.904 > 20 80 I 0.53027320943142 0.66104159732183 0.18863646616240 126.904 > 20 81 I 0.46972679056858 0.41104159732183 0.31136353383760 126.904 > 21 82 I 0.96972679056858 0.41104159732183 0.31136353383760 126.904 > 21 83 I 0.46972679056858 0.91104159732183 0.31136353383760 126.904 > 21 84 I 0.96972679056858 0.91104159732183 0.31136353383760 126.904 > 21 85 I 0.09369573995976 0.42384408869477 0.06749875117936 126.904 > 22 86 I 0.59369573995976 0.42384408869477 0.06749875117936 126.904 > 22 87 I 0.09369573995976 0.92384408869477 0.06749875117936 126.904 > 22 88 I 0.59369573995976 0.92384408869477 0.06749875117936 126.904 > 22 89 I 0.34391879131346 0.33627212976109 0.05556656594871 126.904 > 23 90 I 0.84391879131346 0.33627212976109 0.05556656594871 126.904 > 23 91 I 0.34391879131346 0.83627212976109 0.05556656594871 126.904 > 23 92 I 0.84391879131346 0.83627212976109 0.05556656594871 126.904 > 23 93 I 0.46972679056858 0.33895840267817 0.81136353383760 126.904 > 24 94 I 0.96972679056858 0.33895840267817 0.81136353383760 126.904 > 24 95 I 0.46972679056858 0.83895840267817 0.81136353383760 126.904 > 24 96 I 0.96972679056858 0.83895840267817 0.81136353383760 126.904 > 24----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.6316662 0.0000000 0.0538296 0.0000000 4.1890289 0.0000000 0.0538291 0.0000000 4.5544412-------------------------- Born effective charges -------------------------- 1 Li 1.3794243 0.0169882 -0.0967186 -0.0626312 1.0558560 -0.0079688 0.1701296 -0.0198536 1.3903618 2 Li 1.3794243 -0.0169882 -0.0967186 0.0626312 1.0558560 0.0079688 0.1701296 0.0198536 1.3903618 3 Li 1.3794243 -0.0169882 -0.0967186 0.0626312 1.0558560 0.0079688 0.1701296 0.0198536 1.3903618 4 Li 1.3794243 0.0169882 -0.0967186 -0.0626312 1.0558560 -0.0079688 0.1701296 -0.0198536 1.3903618 5 Ga 2.6194060 -0.0227450 0.1530660 -0.0517523 2.1100613 -0.0671115 -0.1000538 -0.0239981 2.4207857 6 Ga 2.6194060 0.0227450 0.1530660 0.0517523 2.1100613 0.0671115 -0.1000538 0.0239981 2.4207857 7 Ga 2.6194060 0.0227450 0.1530660 0.0517523 2.1100613 0.0671115 -0.1000538 0.0239981 2.4207857 8 Ga 2.6194060 -0.0227450 0.1530660 -0.0517523 2.1100613 -0.0671115 -0.1000538 -0.0239981 2.4207857 9 I -1.2518596 -0.1298024 0.3290025 -0.1433156 -0.8834093 0.4503428 0.3262129 0.4402116 -1.0140480 10 I -0.4918733 -0.1178903 0.0477071 -0.1438743 -0.6909082 0.2428119 -0.0558465 0.2791831 -1.2387816 11 I -0.7437296 0.2022604 -0.0513411 0.3443018 -1.1502088 0.1080028 -0.0420796 0.0428100 -0.8729260 12 I -0.4918733 0.1178903 0.0477071 0.1438743 -0.6909082 -0.2428119 -0.0558465 -0.2791831 -1.2387816 13 I -0.4918733 0.1178903 0.0477071 0.1438743 -0.6909082 -0.2428119 -0.0558465 -0.2791831 -1.2387816 14 I -1.5113677 0.1556485 -0.3817159 0.1152423 -0.4413910 -0.0081979 -0.2983628 -0.0155518 -0.6853918 15 I -1.5113677 -0.1556485 -0.3817159 -0.1152423 -0.4413910 0.0081979 -0.2983628 0.0155518 -0.6853918 16 I -1.5113677 0.1556485 -0.3817159 0.1152423 -0.4413910 -0.0081979 -0.2983628 -0.0155518 -0.6853918 17 I -0.7437296 0.2022604 -0.0513411 0.3443018 -1.1502088 0.1080028 -0.0420796 0.0428100 -0.8729260 18 I -0.7437296 -0.2022604 -0.0513411 -0.3443018 -1.1502088 -0.1080028 -0.0420796 -0.0428100 -0.8729260 19 I -1.5113677 -0.1556485 -0.3817159 -0.1152423 -0.4413910 0.0081979 -0.2983628 0.0155518 -0.6853918 20 I -1.2518596 0.1298024 0.3290025 0.1433156 -0.8834093 -0.4503428 0.3262129 -0.4402116 -1.0140480 21 I -1.2518596 -0.1298024 0.3290025 -0.1433156 -0.8834093 0.4503428 0.3262129 0.4402116 -1.0140480 22 I -0.7437296 -0.2022604 -0.0513411 -0.3443018 -1.1502088 -0.1080028 -0.0420796 -0.0428100 -0.8729260 23 I -0.4918733 -0.1178903 0.0477071 -0.1438743 -0.6909082 0.2428119 -0.0558465 0.2791831 -1.2387816 24 I -1.2518596 0.1298024 0.3290025 0.1433156 -0.8834093 -0.4503428 0.3262129 -0.4402116 -1.0140480----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 288/288Permutation basis: 10656/10656Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 2700Number of blocks in projector: 2700Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 576Use submatrix version of eigh solver.(1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found.(1) 564 eigenvectors found.(1) Complementary block size: 12(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 2 / 6 ---Block_size: 576Use submatrix version of eigh solver.(1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found.(1) 564 eigenvectors found.(1) Complementary block size: 12(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 3 / 6 ---Block_size: 576Use submatrix version of eigh solver.(1) Block: 576 / 576 (2) Block: 250 / 576 (2) 239 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 71 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found.(1) 565 eigenvectors found.(1) Complementary block size: 10(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 4 / 6 ---Block_size: 324Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 324Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 324Use standard eigh solver.Tree of FC basis block matrices:- (2700, 2647), data: False|-- (324, 318), data: True|-- (324, 318), data: True|-- (324, 318), data: True|-- (576, 565), data: False |-- (576, 565), data: False |-- (576, 14), data: (576, 25) @ (25, 14) |-- (76, 71), data: True |-- (250, 241), data: True |-- (250, 239), data: True|-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 67), data: True |-- (250, 239), data: True |-- (250, 238), data: True|-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 67), data: True |-- (250, 239), data: True |-- (250, 238), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.002Solver_block: 100 / 720 - Time: 0.762Solver_block: 200 / 720 - Time: 0.622Solver_block: 300 / 720 - Time: 0.625Solver_block: 400 / 720 - Time: 0.665Solver_block: 500 / 720 - Time: 0.644Solver_block: 600 / 720 - Time: 0.618Solver_block: 700 / 720 - Time: 0.644Solver_block: 720 / 720 - Time: 0.241Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.000--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288Permutation basis: 10656/10656Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 2700Number of blocks in projector: 2700Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 576Use submatrix version of eigh solver.(1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found.(1) 564 eigenvectors found.(1) Complementary block size: 12(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 2 / 6 ---Block_size: 576Use submatrix version of eigh solver.(1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found.(1) 564 eigenvectors found.(1) Complementary block size: 12(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 3 / 6 ---Block_size: 576Use submatrix version of eigh solver.(1) Block: 576 / 576 (2) Block: 250 / 576 (2) 239 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 71 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found.(1) 565 eigenvectors found.(1) Complementary block size: 10(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 4 / 6 ---Block_size: 324Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 324Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 324Use standard eigh solver.Tree of FC basis block matrices:- (2700, 2647), data: False|-- (324, 318), data: True|-- (324, 318), data: True|-- (324, 318), data: True|-- (576, 565), data: False |-- (576, 565), data: False |-- (576, 14), data: (576, 25) @ (25, 14) |-- (76, 71), data: True |-- (250, 241), data: True |-- (250, 239), data: True|-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 67), data: True |-- (250, 239), data: True |-- (250, 238), data: True|-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 67), data: True |-- (250, 239), data: True |-- (250, 238), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 17:53:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 17:53:22]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P2_1/c (14)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.972575780052563 0.000000000000000 0.000000000000000 b 0.000000000000000 7.371477920000000 0.000000000000000 c -0.717015214534694 0.000000000000000 14.591733163720303Atomic positions (fractional): 1 Li 0.85476735330977 0.50710431316346 0.62067292340458 6.941 2 Li 0.14523264669024 0.00710431316346 0.87932707659542 6.941 3 Li 0.85476735330977 0.99289568683654 0.12067292340457 6.941 4 Li 0.14523264669024 0.49289568683654 0.37932707659542 6.941 5 Ga 0.70239213345261 0.67294557447828 0.40019014952367 69.723 6 Ga 0.29760786654739 0.17294557447828 0.09980985047633 69.723 7 Ga 0.70239213345261 0.82705442552172 0.90019014952367 69.723 8 Ga 0.29760786654739 0.32705442552172 0.59980985047633 69.723 9 I 0.06054641886285 0.17791680535633 0.68863646616240 126.904 10 I 0.31216241737308 0.32745574047781 0.94443343405129 126.904 11 I 0.81260852008048 0.34768817738954 0.43250124882064 126.904 12 I 0.31216241737308 0.17254425952219 0.44443343405129 126.904 13 I 0.68783758262692 0.82745574047781 0.55556656594871 126.904 14 I 0.57195648305825 0.18361098560966 0.19590169675774 126.904 15 I 0.42804351694175 0.68361098560966 0.30409830324226 126.904 16 I 0.42804351694175 0.81638901439034 0.80409830324226 126.904 17 I 0.18739147991952 0.65231182261046 0.56749875117936 126.904 18 I 0.81260852008048 0.15231182261046 0.93250124882064 126.904 19 I 0.57195648305825 0.31638901439034 0.69590169675774 126.904 20 I 0.06054641886285 0.32208319464367 0.18863646616240 126.904 21 I 0.93945358113715 0.82208319464367 0.31136353383760 126.904 22 I 0.18739147991952 0.84768817738954 0.06749875117936 126.904 23 I 0.68783758262692 0.67254425952219 0.05556656594871 126.904 24 I 0.93945358113715 0.67791680535633 0.81136353383760 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 15.945151560105126 0.000000000000000 0.000000000000000 b 0.000000000000000 14.742955840000000 0.000000000000000 c -0.717015214534694 0.000000000000000 14.591733163720303Atomic positions (fractional): 1 Li 0.42738367665488 0.25355215658173 0.62067292340458 6.941 > 1 2 Li 0.92738367665488 0.25355215658173 0.62067292340458 6.941 > 1 3 Li 0.42738367665488 0.75355215658173 0.62067292340458 6.941 > 1 4 Li 0.92738367665488 0.75355215658173 0.62067292340458 6.941 > 1 5 Li 0.07261632334512 0.00355215658173 0.87932707659542 6.941 > 5 6 Li 0.57261632334512 0.00355215658173 0.87932707659542 6.941 > 5 7 Li 0.07261632334512 0.50355215658173 0.87932707659542 6.941 > 5 8 Li 0.57261632334512 0.50355215658173 0.87932707659542 6.941 > 5 9 Li 0.42738367665488 0.49644784341827 0.12067292340457 6.941 > 9 10 Li 0.92738367665488 0.49644784341827 0.12067292340457 6.941 > 9 11 Li 0.42738367665488 0.99644784341827 0.12067292340457 6.941 > 9 12 Li 0.92738367665488 0.99644784341827 0.12067292340457 6.941 > 9 13 Li 0.07261632334512 0.24644784341827 0.37932707659542 6.941 > 13 14 Li 0.57261632334512 0.24644784341827 0.37932707659542 6.941 > 13 15 Li 0.07261632334512 0.74644784341827 0.37932707659542 6.941 > 13 16 Li 0.57261632334512 0.74644784341827 0.37932707659542 6.941 > 13 17 Ga 0.35119606672631 0.33647278723914 0.40019014952367 69.723 > 17 18 Ga 0.85119606672631 0.33647278723914 0.40019014952367 69.723 > 17 19 Ga 0.35119606672631 0.83647278723914 0.40019014952367 69.723 > 17 20 Ga 0.85119606672631 0.83647278723914 0.40019014952367 69.723 > 17 21 Ga 0.14880393327369 0.08647278723914 0.09980985047633 69.723 > 21 22 Ga 0.64880393327369 0.08647278723914 0.09980985047633 69.723 > 21 23 Ga 0.14880393327369 0.58647278723914 0.09980985047633 69.723 > 21 24 Ga 0.64880393327369 0.58647278723914 0.09980985047633 69.723 > 21 25 Ga 0.35119606672631 0.41352721276086 0.90019014952367 69.723 > 25 26 Ga 0.85119606672631 0.41352721276086 0.90019014952367 69.723 > 25 27 Ga 0.35119606672631 0.91352721276086 0.90019014952367 69.723 > 25 28 Ga 0.85119606672631 0.91352721276086 0.90019014952367 69.723 > 25 29 Ga 0.14880393327369 0.16352721276086 0.59980985047633 69.723 > 29 30 Ga 0.64880393327369 0.16352721276086 0.59980985047633 69.723 > 29 31 Ga 0.14880393327369 0.66352721276086 0.59980985047633 69.723 > 29 32 Ga 0.64880393327369 0.66352721276086 0.59980985047633 69.723 > 29 33 I 0.03027320943142 0.08895840267817 0.68863646616240 126.904 > 33 34 I 0.53027320943142 0.08895840267817 0.68863646616240 126.904 > 33 35 I 0.03027320943142 0.58895840267817 0.68863646616240 126.904 > 33 36 I 0.53027320943142 0.58895840267817 0.68863646616240 126.904 > 33 37 I 0.15608120868654 0.16372787023891 0.94443343405129 126.904 > 37 38 I 0.65608120868654 0.16372787023891 0.94443343405129 126.904 > 37 39 I 0.15608120868654 0.66372787023891 0.94443343405129 126.904 > 37 40 I 0.65608120868654 0.66372787023891 0.94443343405129 126.904 > 37 41 I 0.40630426004024 0.17384408869477 0.43250124882064 126.904 > 41 42 I 0.90630426004024 0.17384408869477 0.43250124882064 126.904 > 41 43 I 0.40630426004024 0.67384408869477 0.43250124882064 126.904 > 41 44 I 0.90630426004024 0.67384408869477 0.43250124882064 126.904 > 41 45 I 0.15608120868654 0.08627212976109 0.44443343405129 126.904 > 45 46 I 0.65608120868654 0.08627212976109 0.44443343405129 126.904 > 45 47 I 0.15608120868654 0.58627212976109 0.44443343405129 126.904 > 45 48 I 0.65608120868654 0.58627212976109 0.44443343405129 126.904 > 45 49 I 0.34391879131346 0.41372787023891 0.55556656594871 126.904 > 49 50 I 0.84391879131346 0.41372787023891 0.55556656594871 126.904 > 49 51 I 0.34391879131346 0.91372787023891 0.55556656594871 126.904 > 49 52 I 0.84391879131346 0.91372787023891 0.55556656594871 126.904 > 49 53 I 0.28597824152913 0.09180549280483 0.19590169675774 126.904 > 53 54 I 0.78597824152913 0.09180549280483 0.19590169675774 126.904 > 53 55 I 0.28597824152913 0.59180549280483 0.19590169675774 126.904 > 53 56 I 0.78597824152913 0.59180549280483 0.19590169675774 126.904 > 53 57 I 0.21402175847087 0.34180549280483 0.30409830324226 126.904 > 57 58 I 0.71402175847087 0.34180549280483 0.30409830324226 126.904 > 57 59 I 0.21402175847087 0.84180549280483 0.30409830324226 126.904 > 57 60 I 0.71402175847087 0.84180549280483 0.30409830324226 126.904 > 57 61 I 0.21402175847087 0.40819450719517 0.80409830324226 126.904 > 61 62 I 0.71402175847087 0.40819450719517 0.80409830324226 126.904 > 61 63 I 0.21402175847087 0.90819450719517 0.80409830324226 126.904 > 61 64 I 0.71402175847087 0.90819450719517 0.80409830324226 126.904 > 61 65 I 0.09369573995976 0.32615591130523 0.56749875117936 126.904 > 65 66 I 0.59369573995976 0.32615591130523 0.56749875117936 126.904 > 65 67 I 0.09369573995976 0.82615591130523 0.56749875117936 126.904 > 65 68 I 0.59369573995976 0.82615591130523 0.56749875117936 126.904 > 65 69 I 0.40630426004024 0.07615591130523 0.93250124882064 126.904 > 69 70 I 0.90630426004024 0.07615591130523 0.93250124882064 126.904 > 69 71 I 0.40630426004024 0.57615591130523 0.93250124882064 126.904 > 69 72 I 0.90630426004024 0.57615591130523 0.93250124882064 126.904 > 69 73 I 0.28597824152913 0.15819450719517 0.69590169675774 126.904 > 73 74 I 0.78597824152913 0.15819450719517 0.69590169675774 126.904 > 73 75 I 0.28597824152913 0.65819450719517 0.69590169675774 126.904 > 73 76 I 0.78597824152913 0.65819450719517 0.69590169675774 126.904 > 73 77 I 0.03027320943142 0.16104159732183 0.18863646616240 126.904 > 77 78 I 0.53027320943142 0.16104159732183 0.18863646616240 126.904 > 77 79 I 0.03027320943142 0.66104159732183 0.18863646616240 126.904 > 77 80 I 0.53027320943142 0.66104159732183 0.18863646616240 126.904 > 77 81 I 0.46972679056858 0.41104159732183 0.31136353383760 126.904 > 81 82 I 0.96972679056858 0.41104159732183 0.31136353383760 126.904 > 81 83 I 0.46972679056858 0.91104159732183 0.31136353383760 126.904 > 81 84 I 0.96972679056858 0.91104159732183 0.31136353383760 126.904 > 81 85 I 0.09369573995976 0.42384408869477 0.06749875117936 126.904 > 85 86 I 0.59369573995976 0.42384408869477 0.06749875117936 126.904 > 85 87 I 0.09369573995976 0.92384408869477 0.06749875117936 126.904 > 85 88 I 0.59369573995976 0.92384408869477 0.06749875117936 126.904 > 85 89 I 0.34391879131346 0.33627212976109 0.05556656594871 126.904 > 89 90 I 0.84391879131346 0.33627212976109 0.05556656594871 126.904 > 89 91 I 0.34391879131346 0.83627212976109 0.05556656594871 126.904 > 89 92 I 0.84391879131346 0.83627212976109 0.05556656594871 126.904 > 89 93 I 0.46972679056858 0.33895840267817 0.81136353383760 126.904 > 93 94 I 0.96972679056858 0.33895840267817 0.81136353383760 126.904 > 93 95 I 0.46972679056858 0.83895840267817 0.81136353383760 126.904 > 93 96 I 0.96972679056858 0.83895840267817 0.81136353383760 126.904 > 93----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.6316662 0.0000000 0.0538296 0.0000000 4.1890289 0.0000000 0.0538291 0.0000000 4.5544412-------------------------- Born effective charges -------------------------- 1 Li 1.3794243 0.0169882 -0.0967186 -0.0626312 1.0558560 -0.0079688 0.1701296 -0.0198536 1.3903618 2 Li 1.3794243 -0.0169882 -0.0967186 0.0626312 1.0558560 0.0079688 0.1701296 0.0198536 1.3903618 3 Li 1.3794243 -0.0169882 -0.0967186 0.0626312 1.0558560 0.0079688 0.1701296 0.0198536 1.3903618 4 Li 1.3794243 0.0169882 -0.0967186 -0.0626312 1.0558560 -0.0079688 0.1701296 -0.0198536 1.3903618 5 Ga 2.6194060 -0.0227450 0.1530660 -0.0517523 2.1100613 -0.0671115 -0.1000538 -0.0239981 2.4207857 6 Ga 2.6194060 0.0227450 0.1530660 0.0517523 2.1100613 0.0671115 -0.1000538 0.0239981 2.4207857 7 Ga 2.6194060 0.0227450 0.1530660 0.0517523 2.1100613 0.0671115 -0.1000538 0.0239981 2.4207857 8 Ga 2.6194060 -0.0227450 0.1530660 -0.0517523 2.1100613 -0.0671115 -0.1000538 -0.0239981 2.4207857 9 I -1.2518596 -0.1298024 0.3290025 -0.1433156 -0.8834093 0.4503428 0.3262129 0.4402116 -1.0140480 10 I -0.4918733 -0.1178903 0.0477071 -0.1438743 -0.6909082 0.2428119 -0.0558465 0.2791831 -1.2387816 11 I -0.7437296 0.2022604 -0.0513411 0.3443018 -1.1502088 0.1080028 -0.0420796 0.0428100 -0.8729260 12 I -0.4918733 0.1178903 0.0477071 0.1438743 -0.6909082 -0.2428119 -0.0558465 -0.2791831 -1.2387816 13 I -0.4918733 0.1178903 0.0477071 0.1438743 -0.6909082 -0.2428119 -0.0558465 -0.2791831 -1.2387816 14 I -1.5113677 0.1556485 -0.3817159 0.1152423 -0.4413910 -0.0081979 -0.2983628 -0.0155518 -0.6853918 15 I -1.5113677 -0.1556485 -0.3817159 -0.1152423 -0.4413910 0.0081979 -0.2983628 0.0155518 -0.6853918 16 I -1.5113677 0.1556485 -0.3817159 0.1152423 -0.4413910 -0.0081979 -0.2983628 -0.0155518 -0.6853918 17 I -0.7437296 0.2022604 -0.0513411 0.3443018 -1.1502088 0.1080028 -0.0420796 0.0428100 -0.8729260 18 I -0.7437296 -0.2022604 -0.0513411 -0.3443018 -1.1502088 -0.1080028 -0.0420796 -0.0428100 -0.8729260 19 I -1.5113677 -0.1556485 -0.3817159 -0.1152423 -0.4413910 0.0081979 -0.2983628 0.0155518 -0.6853918 20 I -1.2518596 0.1298024 0.3290025 0.1433156 -0.8834093 -0.4503428 0.3262129 -0.4402116 -1.0140480 21 I -1.2518596 -0.1298024 0.3290025 -0.1433156 -0.8834093 0.4503428 0.3262129 0.4402116 -1.0140480 22 I -0.7437296 -0.2022604 -0.0513411 -0.3443018 -1.1502088 -0.1080028 -0.0420796 -0.0428100 -0.8729260 23 I -0.4918733 -0.1178903 0.0477071 -0.1438743 -0.6909082 0.2428119 -0.0558465 0.2791831 -1.2387816 24 I -1.2518596 0.1298024 0.3290025 0.1433156 -0.8834093 -0.4503428 0.3262129 -0.4402116 -1.0140480----------------------------------------------------------------------------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] [-0.0005 0.0000 0.0100] [ 0.0005 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100]Computing fc3[ 41, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100]Computing fc3[ 53, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 17:53:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 17:53:45]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P2_1/c (14)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.972575780052563 0.000000000000000 0.000000000000000 b 0.000000000000000 7.371477920000000 0.000000000000000 c -0.717015214534694 0.000000000000000 14.591733163720303Atomic positions (fractional): 1 Li 0.85476735330977 0.50710431316346 0.62067292340458 6.941 2 Li 0.14523264669024 0.00710431316346 0.87932707659542 6.941 3 Li 0.85476735330977 0.99289568683654 0.12067292340457 6.941 4 Li 0.14523264669024 0.49289568683654 0.37932707659542 6.941 5 Ga 0.70239213345261 0.67294557447828 0.40019014952367 69.723 6 Ga 0.29760786654739 0.17294557447828 0.09980985047633 69.723 7 Ga 0.70239213345261 0.82705442552172 0.90019014952367 69.723 8 Ga 0.29760786654739 0.32705442552172 0.59980985047633 69.723 9 I 0.06054641886285 0.17791680535633 0.68863646616240 126.904 10 I 0.31216241737308 0.32745574047781 0.94443343405129 126.904 11 I 0.81260852008048 0.34768817738954 0.43250124882064 126.904 12 I 0.31216241737308 0.17254425952219 0.44443343405129 126.904 13 I 0.68783758262692 0.82745574047781 0.55556656594871 126.904 14 I 0.57195648305825 0.18361098560966 0.19590169675774 126.904 15 I 0.42804351694175 0.68361098560966 0.30409830324226 126.904 16 I 0.42804351694175 0.81638901439034 0.80409830324226 126.904 17 I 0.18739147991952 0.65231182261046 0.56749875117936 126.904 18 I 0.81260852008048 0.15231182261046 0.93250124882064 126.904 19 I 0.57195648305825 0.31638901439034 0.69590169675774 126.904 20 I 0.06054641886285 0.32208319464367 0.18863646616240 126.904 21 I 0.93945358113715 0.82208319464367 0.31136353383760 126.904 22 I 0.18739147991952 0.84768817738954 0.06749875117936 126.904 23 I 0.68783758262692 0.67254425952219 0.05556656594871 126.904 24 I 0.93945358113715 0.67791680535633 0.81136353383760 126.904-------------------------------- supercell ---------------------------------Lattice vectors: a 15.945151560105126 0.000000000000000 0.000000000000000 b 0.000000000000000 14.742955840000000 0.000000000000000 c -0.717015214534694 0.000000000000000 14.591733163720303Atomic positions (fractional): 1 Li 0.42738367665488 0.25355215658173 0.62067292340458 6.941 > 1 2 Li 0.92738367665488 0.25355215658173 0.62067292340458 6.941 > 1 3 Li 0.42738367665488 0.75355215658173 0.62067292340458 6.941 > 1 4 Li 0.92738367665488 0.75355215658173 0.62067292340458 6.941 > 1 5 Li 0.07261632334512 0.00355215658173 0.87932707659542 6.941 > 5 6 Li 0.57261632334512 0.00355215658173 0.87932707659542 6.941 > 5 7 Li 0.07261632334512 0.50355215658173 0.87932707659542 6.941 > 5 8 Li 0.57261632334512 0.50355215658173 0.87932707659542 6.941 > 5 9 Li 0.42738367665488 0.49644784341827 0.12067292340457 6.941 > 9 10 Li 0.92738367665488 0.49644784341827 0.12067292340457 6.941 > 9 11 Li 0.42738367665488 0.99644784341827 0.12067292340457 6.941 > 9 12 Li 0.92738367665488 0.99644784341827 0.12067292340457 6.941 > 9 13 Li 0.07261632334512 0.24644784341827 0.37932707659542 6.941 > 13 14 Li 0.57261632334512 0.24644784341827 0.37932707659542 6.941 > 13 15 Li 0.07261632334512 0.74644784341827 0.37932707659542 6.941 > 13 16 Li 0.57261632334512 0.74644784341827 0.37932707659542 6.941 > 13 17 Ga 0.35119606672631 0.33647278723914 0.40019014952367 69.723 > 17 18 Ga 0.85119606672631 0.33647278723914 0.40019014952367 69.723 > 17 19 Ga 0.35119606672631 0.83647278723914 0.40019014952367 69.723 > 17 20 Ga 0.85119606672631 0.83647278723914 0.40019014952367 69.723 > 17 21 Ga 0.14880393327369 0.08647278723914 0.09980985047633 69.723 > 21 22 Ga 0.64880393327369 0.08647278723914 0.09980985047633 69.723 > 21 23 Ga 0.14880393327369 0.58647278723914 0.09980985047633 69.723 > 21 24 Ga 0.64880393327369 0.58647278723914 0.09980985047633 69.723 > 21 25 Ga 0.35119606672631 0.41352721276086 0.90019014952367 69.723 > 25 26 Ga 0.85119606672631 0.41352721276086 0.90019014952367 69.723 > 25 27 Ga 0.35119606672631 0.91352721276086 0.90019014952367 69.723 > 25 28 Ga 0.85119606672631 0.91352721276086 0.90019014952367 69.723 > 25 29 Ga 0.14880393327369 0.16352721276086 0.59980985047633 69.723 > 29 30 Ga 0.64880393327369 0.16352721276086 0.59980985047633 69.723 > 29 31 Ga 0.14880393327369 0.66352721276086 0.59980985047633 69.723 > 29 32 Ga 0.64880393327369 0.66352721276086 0.59980985047633 69.723 > 29 33 I 0.03027320943142 0.08895840267817 0.68863646616240 126.904 > 33 34 I 0.53027320943142 0.08895840267817 0.68863646616240 126.904 > 33 35 I 0.03027320943142 0.58895840267817 0.68863646616240 126.904 > 33 36 I 0.53027320943142 0.58895840267817 0.68863646616240 126.904 > 33 37 I 0.15608120868654 0.16372787023891 0.94443343405129 126.904 > 37 38 I 0.65608120868654 0.16372787023891 0.94443343405129 126.904 > 37 39 I 0.15608120868654 0.66372787023891 0.94443343405129 126.904 > 37 40 I 0.65608120868654 0.66372787023891 0.94443343405129 126.904 > 37 41 I 0.40630426004024 0.17384408869477 0.43250124882064 126.904 > 41 42 I 0.90630426004024 0.17384408869477 0.43250124882064 126.904 > 41 43 I 0.40630426004024 0.67384408869477 0.43250124882064 126.904 > 41 44 I 0.90630426004024 0.67384408869477 0.43250124882064 126.904 > 41 45 I 0.15608120868654 0.08627212976109 0.44443343405129 126.904 > 45 46 I 0.65608120868654 0.08627212976109 0.44443343405129 126.904 > 45 47 I 0.15608120868654 0.58627212976109 0.44443343405129 126.904 > 45 48 I 0.65608120868654 0.58627212976109 0.44443343405129 126.904 > 45 49 I 0.34391879131346 0.41372787023891 0.55556656594871 126.904 > 49 50 I 0.84391879131346 0.41372787023891 0.55556656594871 126.904 > 49 51 I 0.34391879131346 0.91372787023891 0.55556656594871 126.904 > 49 52 I 0.84391879131346 0.91372787023891 0.55556656594871 126.904 > 49 53 I 0.28597824152913 0.09180549280483 0.19590169675774 126.904 > 53 54 I 0.78597824152913 0.09180549280483 0.19590169675774 126.904 > 53 55 I 0.28597824152913 0.59180549280483 0.19590169675774 126.904 > 53 56 I 0.78597824152913 0.59180549280483 0.19590169675774 126.904 > 53 57 I 0.21402175847087 0.34180549280483 0.30409830324226 126.904 > 57 58 I 0.71402175847087 0.34180549280483 0.30409830324226 126.904 > 57 59 I 0.21402175847087 0.84180549280483 0.30409830324226 126.904 > 57 60 I 0.71402175847087 0.84180549280483 0.30409830324226 126.904 > 57 61 I 0.21402175847087 0.40819450719517 0.80409830324226 126.904 > 61 62 I 0.71402175847087 0.40819450719517 0.80409830324226 126.904 > 61 63 I 0.21402175847087 0.90819450719517 0.80409830324226 126.904 > 61 64 I 0.71402175847087 0.90819450719517 0.80409830324226 126.904 > 61 65 I 0.09369573995976 0.32615591130523 0.56749875117936 126.904 > 65 66 I 0.59369573995976 0.32615591130523 0.56749875117936 126.904 > 65 67 I 0.09369573995976 0.82615591130523 0.56749875117936 126.904 > 65 68 I 0.59369573995976 0.82615591130523 0.56749875117936 126.904 > 65 69 I 0.40630426004024 0.07615591130523 0.93250124882064 126.904 > 69 70 I 0.90630426004024 0.07615591130523 0.93250124882064 126.904 > 69 71 I 0.40630426004024 0.57615591130523 0.93250124882064 126.904 > 69 72 I 0.90630426004024 0.57615591130523 0.93250124882064 126.904 > 69 73 I 0.28597824152913 0.15819450719517 0.69590169675774 126.904 > 73 74 I 0.78597824152913 0.15819450719517 0.69590169675774 126.904 > 73 75 I 0.28597824152913 0.65819450719517 0.69590169675774 126.904 > 73 76 I 0.78597824152913 0.65819450719517 0.69590169675774 126.904 > 73 77 I 0.03027320943142 0.16104159732183 0.18863646616240 126.904 > 77 78 I 0.53027320943142 0.16104159732183 0.18863646616240 126.904 > 77 79 I 0.03027320943142 0.66104159732183 0.18863646616240 126.904 > 77 80 I 0.53027320943142 0.66104159732183 0.18863646616240 126.904 > 77 81 I 0.46972679056858 0.41104159732183 0.31136353383760 126.904 > 81 82 I 0.96972679056858 0.41104159732183 0.31136353383760 126.904 > 81 83 I 0.46972679056858 0.91104159732183 0.31136353383760 126.904 > 81 84 I 0.96972679056858 0.91104159732183 0.31136353383760 126.904 > 81 85 I 0.09369573995976 0.42384408869477 0.06749875117936 126.904 > 85 86 I 0.59369573995976 0.42384408869477 0.06749875117936 126.904 > 85 87 I 0.09369573995976 0.92384408869477 0.06749875117936 126.904 > 85 88 I 0.59369573995976 0.92384408869477 0.06749875117936 126.904 > 85 89 I 0.34391879131346 0.33627212976109 0.05556656594871 126.904 > 89 90 I 0.84391879131346 0.33627212976109 0.05556656594871 126.904 > 89 91 I 0.34391879131346 0.83627212976109 0.05556656594871 126.904 > 89 92 I 0.84391879131346 0.83627212976109 0.05556656594871 126.904 > 89 93 I 0.46972679056858 0.33895840267817 0.81136353383760 126.904 > 93 94 I 0.96972679056858 0.33895840267817 0.81136353383760 126.904 > 93 95 I 0.46972679056858 0.83895840267817 0.81136353383760 126.904 > 93 96 I 0.96972679056858 0.83895840267817 0.81136353383760 126.904 > 93----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.6316662 0.0000000 0.0538296 0.0000000 4.1890289 0.0000000 0.0538291 0.0000000 4.5544412-------------------------- Born effective charges -------------------------- 1 Li 1.3794243 0.0169882 -0.0967186 -0.0626312 1.0558560 -0.0079688 0.1701296 -0.0198536 1.3903618 2 Li 1.3794243 -0.0169882 -0.0967186 0.0626312 1.0558560 0.0079688 0.1701296 0.0198536 1.3903618 3 Li 1.3794243 -0.0169882 -0.0967186 0.0626312 1.0558560 0.0079688 0.1701296 0.0198536 1.3903618 4 Li 1.3794243 0.0169882 -0.0967186 -0.0626312 1.0558560 -0.0079688 0.1701296 -0.0198536 1.3903618 5 Ga 2.6194060 -0.0227450 0.1530660 -0.0517523 2.1100613 -0.0671115 -0.1000538 -0.0239981 2.4207857 6 Ga 2.6194060 0.0227450 0.1530660 0.0517523 2.1100613 0.0671115 -0.1000538 0.0239981 2.4207857 7 Ga 2.6194060 0.0227450 0.1530660 0.0517523 2.1100613 0.0671115 -0.1000538 0.0239981 2.4207857 8 Ga 2.6194060 -0.0227450 0.1530660 -0.0517523 2.1100613 -0.0671115 -0.1000538 -0.0239981 2.4207857 9 I -1.2518596 -0.1298024 0.3290025 -0.1433156 -0.8834093 0.4503428 0.3262129 0.4402116 -1.0140480 10 I -0.4918733 -0.1178903 0.0477071 -0.1438743 -0.6909082 0.2428119 -0.0558465 0.2791831 -1.2387816 11 I -0.7437296 0.2022604 -0.0513411 0.3443018 -1.1502088 0.1080028 -0.0420796 0.0428100 -0.8729260 12 I -0.4918733 0.1178903 0.0477071 0.1438743 -0.6909082 -0.2428119 -0.0558465 -0.2791831 -1.2387816 13 I -0.4918733 0.1178903 0.0477071 0.1438743 -0.6909082 -0.2428119 -0.0558465 -0.2791831 -1.2387816 14 I -1.5113677 0.1556485 -0.3817159 0.1152423 -0.4413910 -0.0081979 -0.2983628 -0.0155518 -0.6853918 15 I -1.5113677 -0.1556485 -0.3817159 -0.1152423 -0.4413910 0.0081979 -0.2983628 0.0155518 -0.6853918 16 I -1.5113677 0.1556485 -0.3817159 0.1152423 -0.4413910 -0.0081979 -0.2983628 -0.0155518 -0.6853918 17 I -0.7437296 0.2022604 -0.0513411 0.3443018 -1.1502088 0.1080028 -0.0420796 0.0428100 -0.8729260 18 I -0.7437296 -0.2022604 -0.0513411 -0.3443018 -1.1502088 -0.1080028 -0.0420796 -0.0428100 -0.8729260 19 I -1.5113677 -0.1556485 -0.3817159 -0.1152423 -0.4413910 0.0081979 -0.2983628 0.0155518 -0.6853918 20 I -1.2518596 0.1298024 0.3290025 0.1433156 -0.8834093 -0.4503428 0.3262129 -0.4402116 -1.0140480 21 I -1.2518596 -0.1298024 0.3290025 -0.1433156 -0.8834093 0.4503428 0.3262129 0.4402116 -1.0140480 22 I -0.7437296 -0.2022604 -0.0513411 -0.3443018 -1.1502088 -0.1080028 -0.0420796 -0.0428100 -0.8729260 23 I -0.4918733 -0.1178903 0.0477071 -0.1438743 -0.6909082 0.2428119 -0.0558465 0.2791831 -1.2387816 24 I -1.2518596 0.1298024 0.3290025 0.1433156 -0.8834093 -0.4503428 0.3262129 -0.4402116 -1.0140480----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 6 7 3 ]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: 0.44, Number of G-points: 311, Lambda: 0.10Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/40) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.508 ( 0.000 0.000 0.000) 0.000 0.696 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.805 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.788 ( 0.000 0.000 0.000) 0.000 5.439 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.909 ( 0.000 0.000 0.000) 0.000 6.123 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.366 ( 0.000 0.000 0.000) 0.000 6.482 ( 0.000 0.000 0.000) 0.000 6.888 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.153 ( 0.000 0.000 0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.231 ( 0.000 0.000 0.000) 0.000 7.404 ( 0.000 0.000 0.000) 0.000 7.511 ( 0.000 0.000 0.000) 0.000 7.632 ( 0.000 0.000 0.000) 0.000 7.638 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/40) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.194 ( 9.468 0.000 4.742) 10.589 0.250 ( 11.774 0.000 3.380) 12.249 0.497 ( 21.999 0.000 2.625) 22.155 0.535 ( 2.763 0.000 -2.848) 3.968 0.728 ( 2.103 0.000 2.712) 3.432 0.750 ( 2.009 0.000 -0.441) 2.057 0.780 ( 5.829 0.000 -3.186) 6.643 0.815 ( 0.701 0.000 0.949) 1.179 0.868 ( -0.869 0.000 2.425) 2.576 0.945 ( 0.145 0.000 -0.452) 0.475 0.958 ( -2.596 0.000 -1.643) 3.072 1.023 ( -3.763 0.000 -1.189) 3.946 1.065 ( 1.743 0.000 -2.251) 2.847 1.084 ( -1.135 0.000 -2.979) 3.188 1.089 ( 0.767 0.000 -0.541) 0.939 1.137 ( -1.913 0.000 -0.345) 1.943 1.151 ( 0.206 0.000 0.457) 0.502 1.196 ( 4.152 0.000 4.298) 5.976 1.237 ( 3.511 0.000 0.323) 3.525 1.281 ( -2.216 0.000 1.186) 2.513 1.345 ( 1.424 0.000 -1.933) 2.401 1.383 ( -2.098 0.000 0.516) 2.161 1.432 ( -0.795 0.000 2.620) 2.737 1.469 ( -2.154 0.000 -3.439) 4.057 1.604 ( -1.570 0.000 -0.004) 1.570 1.647 ( 0.053 0.000 2.913) 2.913 1.660 ( -0.471 0.000 -0.081) 0.478 1.712 ( 2.020 0.000 -0.377) 2.055 1.732 ( 0.827 0.000 -0.836) 1.176 1.817 ( 1.097 0.000 -0.256) 1.126 1.939 ( -1.073 0.000 -1.091) 1.531 1.957 ( -1.970 0.000 1.003) 2.210 1.994 ( -0.366 0.000 -1.782) 1.819 2.003 ( 0.265 0.000 1.164) 1.194 2.036 ( 1.278 0.000 0.016) 1.278 2.052 ( 1.203 0.000 0.642) 1.363 2.083 ( 1.161 0.000 -1.277) 1.726 2.173 ( -1.683 0.000 1.728) 2.412 2.249 ( 0.276 0.000 0.917) 0.957 2.273 ( 0.286 0.000 -2.325) 2.342 2.314 ( 0.809 0.000 0.295) 0.861 2.328 ( 0.240 0.000 -0.792) 0.827 2.432 ( 1.004 0.000 1.964) 2.206 2.465 ( -2.118 0.000 -0.854) 2.284 4.107 ( -0.651 0.000 0.267) 0.703 4.112 ( 0.405 0.000 -1.131) 1.201 4.124 ( -0.019 0.000 -0.275) 0.276 4.129 ( -0.296 0.000 0.063) 0.302 4.130 ( -0.053 0.000 -0.356) 0.360 4.446 ( -2.581 0.000 1.392) 2.932 4.474 ( -0.990 0.000 1.240) 1.587 4.689 ( -6.618 0.000 0.841) 6.671 5.482 ( 4.124 0.000 -0.899) 4.221 5.508 ( 4.589 0.000 0.789) 4.656 5.628 ( 5.765 0.000 4.715) 7.448 5.713 ( -0.029 0.000 -0.167) 0.169 5.719 ( 0.619 0.000 0.123) 0.631 5.945 ( 2.599 0.000 -13.953) 14.193 6.035 ( 12.027 0.000 -4.327) 12.781 6.340 ( -1.864 0.000 0.068) 1.865 6.362 ( 2.629 0.000 0.329) 2.649 6.493 ( 0.703 0.000 3.319) 3.393 6.877 ( -0.851 0.000 0.151) 0.864 6.985 ( -5.718 0.000 3.782) 6.855 7.139 ( -3.495 0.000 -1.685) 3.880 7.156 ( -0.114 0.000 16.263) 16.263 7.195 ( 1.848 0.000 -4.012) 4.417 7.259 ( 0.419 0.000 -3.547) 3.571 7.308 ( -7.738 0.000 -2.007) 7.994 7.464 ( -3.401 0.000 0.423) 3.427 7.568 ( -5.482 0.000 -1.866) 5.791 7.657 ( 0.806 0.000 1.848) 2.016======================= Grid point 2 (3/40) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.402 ( 9.779 0.000 2.970) 10.220 0.490 ( 10.456 0.000 2.297) 10.705 0.607 ( 4.034 0.000 -3.153) 5.120 0.752 ( -3.511 0.000 -1.283) 3.738 0.781 ( 3.218 0.000 3.450) 4.718 0.818 ( 0.663 0.000 2.995) 3.067 0.828 ( 0.515 0.000 -1.208) 1.313 0.872 ( -0.957 0.000 2.665) 2.832 0.899 ( 10.128 0.000 -0.089) 10.128 0.926 ( 0.605 0.000 -3.672) 3.722 0.937 ( -3.766 0.000 -2.566) 4.557 0.982 ( 4.668 0.000 -0.883) 4.751 1.012 ( -1.437 0.000 -3.260) 3.563 1.040 ( -2.339 0.000 1.824) 2.966 1.097 ( -2.104 0.000 1.520) 2.596 1.172 ( 2.298 0.000 0.117) 2.301 1.175 ( 1.901 0.000 0.321) 1.928 1.226 ( 0.177 0.000 0.887) 0.905 1.243 ( -0.613 0.000 -0.936) 1.119 1.323 ( -1.976 0.000 0.918) 2.179 1.325 ( 2.386 0.000 0.253) 2.399 1.369 ( -1.111 0.000 -1.756) 2.077 1.414 ( -0.799 0.000 2.544) 2.667 1.481 ( 4.246 0.000 -1.681) 4.567 1.559 ( -2.940 0.000 -0.825) 3.053 1.626 ( -0.558 0.000 0.808) 0.982 1.693 ( 2.450 0.000 0.977) 2.638 1.742 ( 0.359 0.000 -1.288) 1.337 1.757 ( 1.966 0.000 -0.110) 1.969 1.846 ( 0.879 0.000 -0.082) 0.883 1.880 ( -4.900 0.000 1.514) 5.128 1.924 ( 0.245 0.000 -1.334) 1.356 1.985 ( -0.106 0.000 -1.491) 1.494 2.010 ( 0.321 0.000 0.909) 0.964 2.058 ( 0.315 0.000 -0.044) 0.318 2.065 ( -0.415 0.000 0.757) 0.863 2.126 ( 2.627 0.000 -0.745) 2.731 2.157 ( 0.084 0.000 1.262) 1.265 2.232 ( -2.188 0.000 -1.709) 2.776 2.269 ( 1.336 0.000 1.664) 2.134 2.326 ( 0.150 0.000 -0.226) 0.272 2.371 ( 2.217 0.000 -0.080) 2.219 2.405 ( -3.100 0.000 -1.206) 3.327 2.443 ( -0.027 0.000 1.141) 1.141 4.097 ( -0.164 0.000 0.291) 0.334 4.107 ( -0.355 0.000 0.036) 0.357 4.115 ( -0.535 0.000 -0.161) 0.559 4.121 ( -0.521 0.000 0.029) 0.521 4.152 ( 1.538 0.000 -2.085) 2.591 4.408 ( -1.048 0.000 1.539) 1.862 4.450 ( -1.183 0.000 0.321) 1.225 4.585 ( -3.129 0.000 0.562) 3.179 5.597 ( 6.047 0.000 -0.422) 6.062 5.606 ( 4.218 0.000 -0.462) 4.243 5.717 ( 2.522 0.000 3.647) 4.434 5.724 ( 1.646 0.000 -0.523) 1.727 5.737 ( 0.801 0.000 2.302) 2.437 5.946 ( -2.485 0.000 -7.953) 8.332 6.307 ( -1.233 0.000 0.840) 1.491 6.314 ( 10.668 0.000 -3.858) 11.345 6.407 ( 2.803 0.000 -0.130) 2.806 6.531 ( 3.462 0.000 2.663) 4.368 6.858 ( -6.503 0.000 2.607) 7.006 6.869 ( 0.382 0.000 2.303) 2.334 7.012 ( -7.389 0.000 -4.366) 8.582 7.152 ( -6.229 0.000 -0.836) 6.285 7.163 ( -0.296 0.000 7.146) 7.153 7.222 ( 0.426 0.000 -3.625) 3.650 7.263 ( 0.369 0.000 0.913) 0.984 7.402 ( -1.927 0.000 0.699) 2.050 7.441 ( -5.088 0.000 -2.690) 5.755 7.664 ( -0.175 0.000 1.305) 1.316======================= Grid point 3 (4/40) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.568 ( 0.000 0.000 0.000) 0.000 0.633 ( 0.000 0.000 -0.000) 0.000 0.646 ( 0.000 0.000 -0.000) 0.000 0.661 ( -0.000 0.000 -0.000) 0.000 0.821 ( -0.000 0.000 -0.000) 0.000 0.834 ( 0.000 0.000 -0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 -0.000) 0.000 0.906 ( 0.000 0.000 -0.000) 0.000 0.950 ( 0.000 0.000 -0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 -0.000) 0.000 1.133 ( 0.000 0.000 -0.000) 0.000 1.203 ( 0.000 0.000 -0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 -0.000) 0.000 1.288 ( 0.000 0.000 -0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 -0.000) 0.000 1.417 ( 0.000 0.000 -0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 -0.000) 0.000 1.747 ( 0.000 0.000 -0.000) 0.000 1.752 ( 0.000 0.000 -0.000) 0.000 1.766 ( -0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 -0.000) 0.000 1.848 ( 0.000 0.000 -0.000) 0.000 1.938 ( 0.000 0.000 -0.000) 0.000 1.984 ( 0.000 0.000 -0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 -0.000) 0.000 2.058 ( 0.000 0.000 -0.000) 0.000 2.160 ( 0.000 0.000 -0.000) 0.000 2.163 ( 0.000 0.000 -0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 -0.000) 0.000 2.366 ( -0.000 0.000 -0.000) 0.000 2.397 ( 0.000 0.000 -0.000) 0.000 2.441 ( 0.000 0.000 -0.000) 0.000 4.098 ( 0.000 0.000 -0.000) 0.000 4.104 ( 0.000 0.000 -0.000) 0.000 4.109 ( 0.000 0.000 -0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 -0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.436 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 0.000 -0.000) 0.000 5.658 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 0.000 -0.000) 0.000 5.739 ( 0.000 0.000 -0.000) 0.000 5.754 ( 0.000 0.000 -0.000) 0.000 5.812 ( 0.000 0.000 -0.000) 0.000 5.840 ( 0.000 0.000 -0.000) 0.000 6.292 ( 0.000 0.000 0.000) 0.000 6.356 ( 0.000 0.000 0.000) 0.000 6.519 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 -0.000) 0.000 6.754 ( 0.000 0.000 -0.000) 0.000 6.891 ( 0.000 0.000 0.000) 0.000 6.902 ( 0.000 0.000 -0.000) 0.000 7.071 ( 0.000 0.000 -0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.215 ( 0.000 0.000 -0.000) 0.000 7.273 ( 0.000 0.000 -0.000) 0.000 7.386 ( 0.000 0.000 0.000) 0.000 7.386 ( 0.000 0.000 0.000) 0.000 7.661 ( 0.000 0.000 0.000) 0.000======================= Grid point 7 (5/40) =======================q-point: ( 0.00 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.194 ( 0.000 9.812 0.000) 9.812 0.212 ( 0.000 10.769 0.000) 10.769 0.276 ( 0.000 13.656 0.000) 13.656 0.538 ( 0.000 2.961 0.000) 2.961 0.709 ( 0.000 0.484 0.000) 0.484 0.710 ( 0.000 0.790 0.000) 0.790 0.746 ( 0.000 1.627 0.000) 1.627 0.786 ( 0.000 -1.393 0.000) 1.393 0.895 ( 0.000 0.568 0.000) 0.568 0.910 ( 0.000 -0.795 0.000) 0.795 1.017 ( 0.000 0.714 0.000) 0.714 1.057 ( 0.000 -1.396 0.000) 1.396 1.062 ( 0.000 -2.493 0.000) 2.493 1.067 ( 0.000 -2.045 0.000) 2.045 1.071 ( 0.000 -2.113 0.000) 2.113 1.104 ( 0.000 1.210 0.000) 1.210 1.165 ( 0.000 1.906 0.000) 1.906 1.186 ( 0.000 1.467 0.000) 1.467 1.224 ( 0.000 1.118 0.000) 1.118 1.311 ( 0.000 -0.549 0.000) 0.549 1.335 ( 0.000 0.578 0.000) 0.578 1.405 ( 0.000 0.114 0.000) 0.114 1.431 ( 0.000 -0.504 0.000) 0.504 1.493 ( 0.000 -1.461 0.000) 1.461 1.602 ( 0.000 -1.909 0.000) 1.909 1.636 ( 0.000 0.569 0.000) 0.569 1.646 ( 0.000 -2.599 0.000) 2.599 1.693 ( 0.000 0.238 0.000) 0.238 1.732 ( 0.000 0.944 0.000) 0.944 1.804 ( 0.000 -0.339 0.000) 0.339 1.947 ( 0.000 -1.038 0.000) 1.038 1.954 ( 0.000 -0.770 0.000) 0.770 1.994 ( 0.000 0.382 0.000) 0.382 2.014 ( 0.000 0.621 0.000) 0.621 2.015 ( 0.000 -0.869 0.000) 0.869 2.046 ( 0.000 0.482 0.000) 0.482 2.095 ( 0.000 0.940 0.000) 0.940 2.191 ( 0.000 -0.952 0.000) 0.952 2.239 ( 0.000 0.768 0.000) 0.768 2.258 ( 0.000 0.184 0.000) 0.184 2.304 ( 0.000 0.149 0.000) 0.149 2.327 ( 0.000 -0.240 0.000) 0.240 2.416 ( 0.000 0.618 0.000) 0.618 2.486 ( 0.000 -0.295 0.000) 0.295 4.109 ( 0.000 0.589 0.000) 0.589 4.116 ( 0.000 0.015 0.000) 0.015 4.122 ( 0.000 0.076 0.000) 0.076 4.132 ( 0.000 -0.038 0.000) 0.038 4.139 ( 0.000 0.357 0.000) 0.357 4.479 ( 0.000 -0.789 0.000) 0.789 4.667 ( 0.000 0.399 0.000) 0.399 4.745 ( 0.000 -3.711 0.000) 3.711 5.436 ( 0.000 -0.141 0.000) 0.141 5.446 ( 0.000 -0.295 0.000) 0.295 5.544 ( 0.000 0.142 0.000) 0.142 5.559 ( 0.000 -0.090 0.000) 0.090 5.718 ( 0.000 0.212 0.000) 0.212 5.718 ( 0.000 0.440 0.000) 0.440 5.969 ( 0.000 0.895 0.000) 0.895 6.114 ( 0.000 -0.883 0.000) 0.883 6.335 ( 0.000 0.911 0.000) 0.911 6.381 ( 0.000 1.501 0.000) 1.501 6.490 ( 0.000 0.725 0.000) 0.725 6.976 ( 0.000 -7.468 0.000) 7.468 7.129 ( 0.000 0.577 0.000) 0.577 7.164 ( 0.000 0.260 0.000) 0.260 7.171 ( 0.000 0.144 0.000) 0.144 7.259 ( 0.000 3.313 0.000) 3.313 7.425 ( 0.000 -5.057 0.000) 5.057 7.664 ( 0.000 2.327 0.000) 2.327 7.681 ( 0.000 3.361 0.000) 3.361 7.818 ( 0.000 -2.918 0.000) 2.918======================= Grid point 8 (6/40) =======================q-point: ( 0.17 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.292 ( 5.752 8.032 4.945) 11.047 0.329 ( 8.700 7.008 0.791) 11.200 0.538 ( 17.395 3.761 1.855) 17.893 0.564 ( 3.668 2.963 -2.091) 5.158 0.723 ( 1.388 -0.180 2.712) 3.051 0.758 ( 2.169 0.288 -0.273) 2.205 0.794 ( 4.725 0.859 -1.364) 4.993 0.797 ( 1.534 -0.395 -1.386) 2.104 0.871 ( -0.889 -0.034 0.957) 1.307 0.955 ( 0.018 0.400 -0.507) 0.646 0.983 ( -1.974 2.192 -1.040) 3.128 1.024 ( -2.127 -0.159 -1.531) 2.625 1.035 ( 0.516 -1.980 -1.060) 2.305 1.068 ( 0.346 -1.659 -0.551) 1.782 1.091 ( 0.198 -0.028 -1.127) 1.144 1.134 ( 2.091 -0.751 0.552) 2.289 1.155 ( -2.174 1.267 -1.019) 2.715 1.213 ( 1.264 0.785 2.606) 3.001 1.237 ( 3.503 -0.064 0.889) 3.615 1.280 ( -1.853 -0.004 0.778) 2.010 1.349 ( 0.899 0.313 -1.593) 1.856 1.375 ( -2.145 -0.552 0.178) 2.222 1.431 ( -0.562 -0.188 2.348) 2.422 1.461 ( -1.913 -0.686 -2.544) 3.257 1.595 ( -0.810 -0.887 -0.097) 1.205 1.636 ( -0.803 -1.927 0.172) 2.094 1.646 ( 0.634 -0.145 2.326) 2.415 1.712 ( 1.557 -0.089 -0.225) 1.576 1.740 ( 0.838 0.559 -0.642) 1.194 1.809 ( 0.667 -0.663 -0.197) 0.961 1.931 ( -0.844 -0.613 -0.642) 1.225 1.964 ( -1.144 0.139 0.522) 1.265 1.978 ( -0.516 -0.513 -1.050) 1.278 2.016 ( 0.210 0.303 0.676) 0.770 2.035 ( 1.451 -0.120 0.151) 1.463 2.053 ( 0.721 0.190 0.411) 0.851 2.093 ( 0.650 0.938 -1.176) 1.639 2.167 ( -1.140 -0.464 1.404) 1.868 2.252 ( 0.211 0.150 0.785) 0.826 2.270 ( -0.060 0.085 -1.678) 1.681 2.317 ( 0.292 0.160 -0.249) 0.416 2.322 ( 1.330 -0.268 -0.511) 1.450 2.432 ( 0.738 0.027 1.774) 1.922 2.463 ( -2.079 -0.258 -0.801) 2.243 4.107 ( -0.670 0.010 0.183) 0.695 4.117 ( 0.082 0.413 -0.325) 0.532 4.118 ( 0.123 -0.238 -0.444) 0.518 4.127 ( -0.419 -0.010 -0.058) 0.423 4.140 ( 0.347 0.702 -0.802) 1.121 4.468 ( -1.050 -0.814 -0.058) 1.330 4.506 ( -6.088 4.158 1.195) 7.469 4.662 ( -5.784 -2.406 1.194) 6.377 5.480 ( 4.189 -0.108 -0.691) 4.247 5.506 ( 4.637 -0.307 0.869) 4.727 5.632 ( 5.890 0.438 3.725) 6.982 5.714 ( 0.036 0.070 -0.097) 0.125 5.723 ( 0.684 0.418 0.028) 0.802 5.854 ( 8.222 -6.741 -9.471) 14.239 6.065 ( 10.092 1.522 -4.669) 11.223 6.337 ( -1.337 0.223 -0.072) 1.358 6.380 ( 2.403 0.793 -0.214) 2.539 6.486 ( 13.795 -12.295 11.886) 21.972 6.516 ( 7.575 -5.019 -0.442) 9.098 6.947 ( -2.265 -6.376 2.200) 7.115 7.030 ( -6.197 0.019 -5.039) 7.987 7.167 ( -0.867 -1.594 -0.072) 1.816 7.190 ( 0.471 -0.884 -1.686) 1.961 7.278 ( 0.855 2.930 3.821) 4.890 7.381 ( -5.615 -2.421 1.884) 6.398 7.496 ( -9.869 4.051 -3.076) 11.103 7.616 ( -6.130 3.275 -1.644) 7.141 7.737 ( -3.902 2.546 2.946) 5.512======================= Grid point 9 (7/40) =======================q-point: ( 0.33 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.447 ( 8.129 4.258 3.474) 9.812 0.528 ( 9.250 3.599 1.741) 10.077 0.622 ( 3.424 1.585 -3.032) 4.841 0.764 ( 2.811 -1.360 3.717) 4.854 0.772 ( -2.220 1.886 -1.275) 3.180 0.801 ( 0.106 -1.337 0.648) 1.489 0.832 ( 0.657 0.274 -1.162) 1.363 0.879 ( 4.020 0.219 -0.252) 4.034 0.894 ( 3.673 0.312 1.023) 3.826 0.918 ( -2.080 0.153 -1.011) 2.318 0.969 ( -1.562 1.776 -2.637) 3.542 1.001 ( 3.524 1.112 -0.915) 3.807 1.017 ( 0.697 0.164 -1.019) 1.245 1.050 ( -2.657 1.549 -0.371) 3.098 1.084 ( -1.102 -1.286 1.170) 2.058 1.164 ( 2.277 -1.149 1.296) 2.861 1.184 ( 2.712 0.374 0.533) 2.789 1.214 ( -1.101 -0.445 -0.656) 1.356 1.239 ( -0.290 0.089 0.461) 0.552 1.310 ( -0.468 -1.167 -1.312) 1.818 1.321 ( -2.466 -0.174 1.209) 2.753 1.378 ( 2.850 0.231 -0.713) 2.946 1.421 ( -0.486 0.727 2.519) 2.666 1.474 ( 3.371 -0.485 -1.601) 3.763 1.561 ( -2.456 0.159 -0.861) 2.608 1.618 ( -0.566 -0.686 0.848) 1.228 1.678 ( 2.284 -1.033 0.954) 2.682 1.747 ( 1.528 -0.291 0.105) 1.559 1.762 ( 1.291 0.663 -1.094) 1.817 1.817 ( -0.976 -1.859 0.019) 2.100 1.902 ( -2.464 1.315 0.700) 2.879 1.924 ( -0.398 0.083 -1.085) 1.158 1.976 ( 0.291 -0.416 -0.754) 0.909 2.016 ( -0.108 0.294 0.474) 0.569 2.055 ( 0.172 -0.339 0.041) 0.382 2.063 ( -0.075 -0.211 0.672) 0.709 2.132 ( 2.612 0.469 -0.829) 2.780 2.159 ( 0.216 0.275 1.212) 1.261 2.232 ( -2.039 0.101 -1.825) 2.738 2.272 ( 1.240 0.294 1.556) 2.011 2.324 ( 0.016 -0.124 -0.098) 0.159 2.364 ( 1.842 -0.606 -0.185) 1.947 2.405 ( -2.834 -0.057 -1.048) 3.022 2.440 ( -0.114 -0.335 1.082) 1.138 4.096 ( -0.324 -0.133 0.217) 0.412 4.106 ( -0.496 -0.170 -0.017) 0.525 4.117 ( -0.409 0.084 0.013) 0.417 4.120 ( -0.294 0.036 -0.047) 0.300 4.161 ( 1.467 0.996 -1.843) 2.558 4.428 ( -1.861 1.827 1.254) 2.894 4.444 ( -1.258 -0.822 0.101) 1.506 4.568 ( -2.939 -1.538 0.687) 3.387 5.591 ( 5.453 -0.185 -0.222) 5.461 5.613 ( 5.415 0.227 -0.209) 5.424 5.700 ( 0.910 -0.489 1.616) 1.918 5.735 ( 1.150 0.457 0.537) 1.349 5.755 ( 2.504 1.356 2.319) 3.672 5.920 ( -0.533 -2.199 -6.617) 6.993 6.305 ( -0.537 0.135 -0.614) 0.827 6.321 ( 10.653 0.110 -2.173) 10.873 6.416 ( 1.120 1.088 -0.216) 1.576 6.542 ( 2.761 0.966 3.287) 4.399 6.750 ( 4.391 -8.849 2.667) 10.232 6.891 ( -5.509 1.119 0.599) 5.654 6.917 ( -1.054 -7.356 -1.917) 7.674 7.117 ( -3.816 -2.461 -0.991) 4.648 7.175 ( -2.140 -3.960 -4.871) 6.632 7.188 ( -5.980 1.076 5.040) 7.894 7.315 ( 0.632 4.454 3.043) 5.431 7.414 ( -0.576 0.764 0.329) 1.012 7.469 ( -6.124 2.597 -3.098) 7.338 7.666 ( -3.049 -0.569 1.237) 3.339======================= Grid point 10 (8/40) =======================q-point: (-0.50 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.590 ( 0.000 2.117 0.000) 2.117 0.645 ( 0.000 0.620 0.000) 0.620 0.660 ( 0.000 2.682 0.000) 2.682 0.698 ( -0.000 2.879 0.000) 2.879 0.796 ( 0.000 -1.896 0.000) 1.896 0.823 ( -0.000 -0.741 -0.000) 0.741 0.835 ( -0.000 1.112 -0.000) 1.112 0.862 ( 0.000 -0.175 0.000) 0.175 0.869 ( 0.000 1.539 -0.000) 1.539 0.924 ( 0.000 0.184 0.000) 0.184 0.958 ( 0.000 1.168 0.000) 1.168 1.000 ( 0.000 0.172 -0.000) 0.172 1.057 ( 0.000 -0.939 -0.000) 0.939 1.059 ( -0.000 -0.712 0.000) 0.712 1.090 ( 0.000 -0.309 -0.000) 0.309 1.179 ( -0.000 2.835 0.000) 2.835 1.197 ( 0.000 -2.138 0.000) 2.138 1.217 ( 0.000 0.552 -0.000) 0.552 1.268 ( -0.000 -3.495 -0.000) 3.495 1.273 ( 0.000 -1.158 -0.000) 1.158 1.315 ( 0.000 1.951 0.000) 1.951 1.411 ( -0.000 2.163 0.000) 2.163 1.424 ( 0.000 0.712 -0.000) 0.712 1.498 ( 0.000 0.050 -0.000) 0.050 1.534 ( 0.000 -0.644 -0.000) 0.644 1.613 ( 0.000 -0.934 0.000) 0.934 1.736 ( -0.000 -1.015 -0.000) 1.015 1.755 ( 0.000 -0.057 -0.000) 0.057 1.774 ( -0.000 0.553 -0.000) 0.553 1.782 ( -0.000 -1.338 0.000) 1.338 1.874 ( -0.000 1.812 -0.000) 1.812 1.931 ( -0.000 -0.655 0.000) 0.655 1.982 ( 0.000 -0.154 0.000) 0.154 2.013 ( 0.000 -0.138 -0.000) 0.138 2.054 ( 0.000 -0.411 0.000) 0.411 2.060 ( 0.000 0.394 -0.000) 0.394 2.164 ( 0.000 0.211 0.000) 0.211 2.168 ( 0.000 0.722 -0.000) 0.722 2.204 ( 0.000 0.070 -0.000) 0.070 2.289 ( 0.000 -0.425 0.000) 0.425 2.322 ( 0.000 0.486 -0.000) 0.486 2.360 ( -0.000 -0.504 0.000) 0.504 2.392 ( -0.000 -0.415 -0.000) 0.415 2.437 ( 0.000 -0.450 -0.000) 0.450 4.093 ( 0.000 -0.323 -0.000) 0.323 4.100 ( 0.000 -0.277 0.000) 0.277 4.113 ( -0.000 0.231 0.000) 0.231 4.115 ( 0.000 0.178 -0.000) 0.178 4.179 ( 0.000 0.947 -0.000) 0.947 4.412 ( 0.000 1.184 0.000) 1.184 4.428 ( 0.000 -0.900 -0.000) 0.900 4.538 ( 0.000 -1.467 -0.000) 1.467 5.655 ( 0.000 0.038 0.000) 0.038 5.680 ( 0.000 1.261 -0.000) 1.261 5.726 ( -0.000 -1.850 -0.000) 1.850 5.747 ( 0.000 0.372 0.000) 0.372 5.814 ( 0.000 0.281 -0.000) 0.281 5.857 ( 0.000 1.191 -0.000) 1.191 6.294 ( 0.000 0.340 0.000) 0.340 6.377 ( 0.000 1.755 -0.000) 1.755 6.499 ( 0.000 -1.820 0.000) 1.820 6.594 ( -0.000 -1.453 0.000) 1.453 6.764 ( 0.000 -0.568 -0.000) 0.568 6.835 ( 0.000 -2.595 0.000) 2.595 6.899 ( 0.000 -2.508 -0.000) 2.508 7.063 ( 0.000 0.160 -0.000) 0.160 7.129 ( 0.000 -6.489 -0.000) 6.489 7.146 ( 0.000 -1.714 0.000) 1.714 7.341 ( -0.000 5.448 -0.000) 5.448 7.364 ( 0.000 0.269 0.000) 0.269 7.437 ( 0.000 1.927 0.000) 1.927 7.628 ( 0.000 -3.081 -0.000) 3.081======================= Grid point 14 (9/40) =======================q-point: ( 0.00 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.375 ( 0.000 8.612 0.000) 8.612 0.414 ( 0.000 9.968 0.000) 9.968 0.510 ( 0.000 9.607 0.000) 9.607 0.620 ( 0.000 5.710 0.000) 5.710 0.693 ( 0.000 -1.920 0.000) 1.920 0.723 ( 0.000 0.435 0.000) 0.435 0.780 ( 0.000 0.593 0.000) 0.593 0.789 ( 0.000 2.693 0.000) 2.693 0.886 ( 0.000 -1.941 0.000) 1.941 0.910 ( 0.000 0.668 0.000) 0.668 0.977 ( 0.000 -3.611 0.000) 3.611 0.996 ( 0.000 -3.864 0.000) 3.864 1.026 ( 0.000 -2.695 0.000) 2.695 1.037 ( 0.000 -1.615 0.000) 1.615 1.069 ( 0.000 2.457 0.000) 2.457 1.140 ( 0.000 2.383 0.000) 2.383 1.203 ( 0.000 1.811 0.000) 1.811 1.203 ( 0.000 0.131 0.000) 0.131 1.237 ( 0.000 0.126 0.000) 0.126 1.288 ( 0.000 -1.836 0.000) 1.836 1.348 ( 0.000 0.609 0.000) 0.609 1.414 ( 0.000 -1.367 0.000) 1.367 1.416 ( 0.000 1.149 0.000) 1.149 1.472 ( 0.000 -0.378 0.000) 0.378 1.559 ( 0.000 -2.195 0.000) 2.195 1.589 ( 0.000 -3.104 0.000) 3.104 1.653 ( 0.000 1.170 0.000) 1.170 1.699 ( 0.000 0.234 0.000) 0.234 1.748 ( 0.000 0.785 0.000) 0.785 1.796 ( 0.000 -0.578 0.000) 0.578 1.925 ( 0.000 -1.088 0.000) 1.088 1.936 ( 0.000 -1.058 0.000) 1.058 1.998 ( 0.000 -0.742 0.000) 0.742 2.001 ( 0.000 0.048 0.000) 0.048 2.025 ( 0.000 0.667 0.000) 0.667 2.051 ( 0.000 0.054 0.000) 0.054 2.117 ( 0.000 1.241 0.000) 1.241 2.172 ( 0.000 -0.866 0.000) 0.866 2.253 ( 0.000 0.827 0.000) 0.827 2.270 ( 0.000 0.855 0.000) 0.855 2.303 ( 0.000 -0.315 0.000) 0.315 2.319 ( 0.000 -0.657 0.000) 0.657 2.431 ( 0.000 0.839 0.000) 0.839 2.477 ( 0.000 -0.574 0.000) 0.574 4.116 ( 0.000 0.041 0.000) 0.041 4.119 ( 0.000 0.166 0.000) 0.166 4.124 ( 0.000 0.120 0.000) 0.120 4.132 ( 0.000 0.010 0.000) 0.010 4.160 ( 0.000 2.377 0.000) 2.377 4.434 ( 0.000 -4.127 0.000) 4.127 4.676 ( 0.000 0.423 0.000) 0.423 4.685 ( 0.000 -1.701 0.000) 1.701 5.436 ( 0.000 0.153 0.000) 0.153 5.442 ( 0.000 -0.058 0.000) 0.058 5.546 ( 0.000 -0.050 0.000) 0.050 5.555 ( 0.000 -0.318 0.000) 0.318 5.723 ( 0.000 0.350 0.000) 0.350 5.727 ( 0.000 0.428 0.000) 0.428 5.993 ( 0.000 1.456 0.000) 1.456 6.090 ( 0.000 -1.533 0.000) 1.533 6.370 ( 0.000 2.906 0.000) 2.906 6.421 ( 0.000 2.460 0.000) 2.460 6.502 ( 0.000 0.241 0.000) 0.241 6.801 ( 0.000 -9.911 0.000) 9.911 7.138 ( 0.000 0.493 0.000) 0.493 7.155 ( 0.000 -0.546 0.000) 0.546 7.180 ( 0.000 0.433 0.000) 0.433 7.322 ( 0.000 -5.212 0.000) 5.212 7.359 ( 0.000 6.595 0.000) 6.595 7.712 ( 0.000 2.281 0.000) 2.281 7.730 ( 0.000 0.448 0.000) 0.448 7.744 ( 0.000 -3.561 0.000) 3.561======================= Grid point 15 (10/40) =======================q-point: ( 0.17 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.453 ( 3.590 7.889 3.913) 9.510 0.480 ( 5.512 7.912 -0.700) 9.668 0.612 ( 5.758 3.749 0.528) 6.892 0.650 ( 6.039 4.722 -1.041) 7.736 0.718 ( 1.780 -0.053 3.012) 3.500 0.755 ( 2.097 0.174 -1.565) 2.622 0.811 ( 3.127 1.222 -1.679) 3.754 0.820 ( 3.453 1.491 -0.718) 3.829 0.860 ( -0.549 -1.034 -0.484) 1.267 0.953 ( 0.229 -0.974 -0.737) 1.243 0.989 ( 1.382 -2.324 -0.409) 2.734 1.000 ( -1.005 -2.411 1.005) 2.799 1.021 ( 1.109 0.438 -0.077) 1.195 1.049 ( -0.745 0.496 0.614) 1.085 1.092 ( 3.539 0.625 -1.221) 3.796 1.135 ( -0.723 0.737 -1.402) 1.741 1.173 ( -2.401 0.338 -0.654) 2.511 1.220 ( 0.515 -0.413 1.230) 1.396 1.227 ( 1.162 -0.275 1.625) 2.016 1.283 ( -0.345 0.064 0.200) 0.404 1.354 ( 0.504 0.238 -0.807) 0.981 1.369 ( -2.527 0.013 -0.986) 2.713 1.421 ( -0.474 -0.610 0.646) 1.006 1.454 ( -1.117 -0.063 -0.071) 1.121 1.572 ( 0.844 -1.393 -0.207) 1.642 1.595 ( 0.719 -2.065 0.057) 2.187 1.650 ( -0.414 0.525 1.814) 1.933 1.705 ( 0.435 -0.616 0.031) 0.755 1.750 ( 0.524 0.531 -0.389) 0.841 1.795 ( 0.140 -0.717 -0.056) 0.733 1.918 ( -0.181 -0.543 -0.440) 0.722 1.956 ( 0.428 -0.921 0.420) 1.099 1.976 ( -0.681 0.157 -0.992) 1.213 2.013 ( 0.112 -0.557 1.308) 1.426 2.037 ( 0.958 0.430 0.070) 1.052 2.058 ( 0.220 0.185 0.198) 0.349 2.114 ( 0.264 1.088 -1.158) 1.611 2.156 ( -0.534 -0.597 0.001) 0.801 2.258 ( 0.338 0.703 0.510) 0.932 2.279 ( -0.360 0.677 -0.543) 0.940 2.315 ( 1.137 -0.380 -0.951) 1.531 2.319 ( 0.508 -0.275 0.540) 0.791 2.434 ( 0.017 0.125 1.210) 1.216 2.456 ( -1.938 -0.460 -0.630) 2.089 4.108 ( -0.692 0.069 0.124) 0.706 4.114 ( -0.489 -0.139 -0.064) 0.513 4.122 ( -0.167 0.036 0.232) 0.288 4.128 ( -0.342 0.019 -0.256) 0.428 4.169 ( 0.913 2.518 -1.057) 2.879 4.424 ( -0.864 -3.841 0.076) 3.938 4.572 ( -6.437 2.477 -0.739) 6.937 4.623 ( -4.655 -1.061 1.799) 5.102 5.481 ( 4.245 0.208 -0.329) 4.263 5.498 ( 4.521 -0.352 0.741) 4.595 5.642 ( 6.754 0.506 2.046) 7.075 5.717 ( -0.010 0.323 -0.055) 0.328 5.729 ( 2.664 -0.549 -1.484) 3.098 5.744 ( 8.495 -3.535 -2.575) 9.555 6.089 ( 9.127 1.192 -2.275) 9.481 6.256 ( 13.484 -6.461 3.527) 15.362 6.360 ( -1.403 2.156 0.143) 2.576 6.426 ( 1.822 1.745 -0.508) 2.574 6.532 ( 1.923 1.097 2.410) 3.273 6.792 ( -0.617 -8.733 -1.057) 8.818 7.053 ( -6.139 1.641 -1.211) 6.468 7.135 ( -3.008 -1.719 -1.400) 3.736 7.162 ( -1.461 -1.328 -2.185) 2.945 7.289 ( -3.165 -3.415 1.094) 4.783 7.382 ( 0.961 4.607 4.957) 6.835 7.568 ( -8.760 2.994 -2.550) 9.603 7.660 ( -6.027 0.957 -1.341) 6.249 7.730 ( -3.512 -1.835 2.270) 4.567======================= Grid point 16 (11/40) =======================q-point: ( 0.33 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.546 ( 5.138 5.382 3.480) 8.214 0.612 ( 6.222 4.495 1.318) 7.788 0.668 ( 2.648 2.975 -2.748) 4.839 0.742 ( 2.566 -0.747 2.633) 3.752 0.776 ( 1.323 -0.946 -1.647) 2.315 0.818 ( -1.024 2.416 -0.678) 2.710 0.833 ( 1.274 -0.347 -1.325) 1.871 0.886 ( 2.022 0.438 -0.236) 2.082 0.900 ( 1.381 0.422 -0.696) 1.603 0.940 ( -2.157 1.588 0.844) 2.808 0.965 ( -0.271 -1.715 -0.064) 1.737 1.010 ( -0.233 -0.236 -0.561) 0.652 1.042 ( 4.563 1.620 -0.733) 4.897 1.054 ( -0.884 -0.728 0.515) 1.256 1.086 ( -2.475 1.518 -1.336) 3.196 1.128 ( -0.690 -2.331 2.540) 3.516 1.176 ( 2.560 -0.446 -1.921) 3.232 1.232 ( 0.198 1.103 1.149) 1.605 1.243 ( 1.487 0.090 -0.666) 1.632 1.297 ( -2.830 0.590 -0.361) 2.913 1.319 ( -1.256 -0.143 0.863) 1.531 1.369 ( 4.472 -0.927 -0.915) 4.658 1.436 ( 0.577 0.693 1.846) 2.055 1.468 ( 2.551 -0.230 -0.683) 2.651 1.565 ( -1.595 0.258 -0.738) 1.776 1.605 ( -0.332 -0.566 0.810) 1.043 1.662 ( 2.009 -0.559 1.400) 2.512 1.725 ( 1.617 -1.859 0.154) 2.468 1.771 ( 1.186 0.206 -0.786) 1.437 1.791 ( -1.027 -0.785 -0.384) 1.348 1.913 ( -0.183 0.123 -0.831) 0.860 1.934 ( -1.740 0.655 0.151) 1.865 1.975 ( 0.389 0.249 -0.092) 0.470 2.016 ( -0.124 -0.369 0.619) 0.731 2.045 ( -0.129 -0.555 0.000) 0.570 2.055 ( -0.145 -0.527 0.601) 0.813 2.143 ( 2.242 0.714 -0.888) 2.515 2.165 ( 1.048 0.210 0.148) 1.079 2.241 ( -1.985 0.891 -1.391) 2.583 2.279 ( 0.677 0.321 1.166) 1.386 2.321 ( -0.029 -0.140 0.195) 0.241 2.350 ( 1.494 -0.796 -0.190) 1.703 2.404 ( -2.489 -0.048 -0.725) 2.593 2.430 ( -0.457 -0.669 0.875) 1.192 4.094 ( -0.496 0.001 0.113) 0.509 4.102 ( -0.565 -0.227 -0.054) 0.611 4.117 ( -0.247 -0.042 0.158) 0.296 4.121 ( -0.294 -0.048 -0.106) 0.316 4.193 ( 1.262 2.320 -1.250) 2.922 4.405 ( -0.870 -3.145 0.239) 3.272 4.470 ( -3.057 2.118 0.224) 3.726 4.540 ( -2.968 -1.017 0.810) 3.241 5.592 ( 5.430 0.182 0.082) 5.434 5.609 ( 5.708 -0.459 0.441) 5.743 5.706 ( 0.291 0.939 0.172) 0.998 5.743 ( 1.067 0.275 0.774) 1.347 5.780 ( 3.508 1.192 1.210) 3.898 5.875 ( 2.582 -2.282 -4.056) 5.322 6.314 ( 7.762 -0.201 1.522) 7.913 6.319 ( 1.451 1.168 -2.925) 3.468 6.442 ( 0.653 1.015 -0.430) 1.281 6.543 ( 5.721 -4.363 7.122) 10.124 6.593 ( 6.302 -2.753 -1.260) 6.992 6.770 ( -1.301 -6.807 -5.512) 8.855 6.930 ( -4.774 2.183 2.930) 6.012 7.059 ( -2.513 -3.468 -1.832) 4.658 7.102 ( -3.886 -2.756 -2.468) 5.365 7.192 ( -5.371 -1.155 2.800) 6.167 7.397 ( -0.197 3.869 4.016) 5.580 7.444 ( -2.198 2.687 -0.865) 3.578 7.518 ( -5.932 1.901 -2.295) 6.638 7.631 ( -5.196 -2.798 0.536) 5.926======================= Grid point 17 (12/40) =======================q-point: (-0.50 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.640 ( 0.000 2.759 0.000) 2.759 0.668 ( 0.000 1.516 0.000) 1.516 0.720 ( 0.000 2.851 0.000) 2.851 0.756 ( -0.000 2.720 0.000) 2.720 0.784 ( 0.000 0.760 0.000) 0.760 0.805 ( -0.000 -1.001 -0.000) 1.001 0.858 ( -0.000 0.161 -0.000) 0.161 0.866 ( 0.000 1.898 0.000) 1.898 0.898 ( -0.000 1.155 -0.000) 1.155 0.909 ( 0.000 -1.014 0.000) 1.014 0.982 ( 0.000 0.983 -0.000) 0.983 1.003 ( -0.000 0.248 0.000) 0.248 1.037 ( 0.000 -1.613 -0.000) 1.613 1.041 ( 0.000 -0.672 0.000) 0.672 1.107 ( -0.000 1.365 -0.000) 1.365 1.136 ( 0.000 -3.540 0.000) 3.540 1.205 ( -0.000 -1.408 -0.000) 1.408 1.237 ( -0.000 0.476 0.000) 0.476 1.240 ( 0.000 2.027 -0.000) 2.027 1.255 ( 0.000 -0.054 0.000) 0.054 1.350 ( 0.000 1.607 -0.000) 1.607 1.426 ( -0.000 -0.563 0.000) 0.563 1.442 ( 0.000 1.063 -0.000) 1.063 1.499 ( 0.000 -0.213 -0.000) 0.213 1.532 ( 0.000 0.854 -0.000) 0.854 1.598 ( 0.000 -0.548 0.000) 0.548 1.711 ( -0.000 -1.409 -0.000) 1.409 1.734 ( 0.000 -1.683 -0.000) 1.683 1.774 ( 0.000 0.183 0.000) 0.183 1.782 ( 0.000 0.218 -0.000) 0.218 1.905 ( -0.000 1.234 -0.000) 1.234 1.919 ( -0.000 -0.430 0.000) 0.430 1.983 ( 0.000 0.310 0.000) 0.310 2.011 ( 0.000 -0.131 -0.000) 0.131 2.042 ( 0.000 -0.781 0.000) 0.781 2.057 ( 0.000 -0.692 -0.000) 0.692 2.174 ( -0.000 0.776 0.000) 0.776 2.181 ( 0.000 0.564 -0.000) 0.564 2.212 ( -0.000 0.752 0.000) 0.752 2.276 ( 0.000 -0.899 -0.000) 0.899 2.336 ( 0.000 0.907 -0.000) 0.907 2.351 ( -0.000 -0.399 0.000) 0.399 2.382 ( -0.000 -0.573 -0.000) 0.573 2.423 ( 0.000 -1.006 -0.000) 1.006 4.089 ( 0.000 -0.095 -0.000) 0.095 4.095 ( 0.000 -0.234 0.000) 0.234 4.115 ( 0.000 -0.003 0.000) 0.003 4.117 ( 0.000 -0.019 -0.000) 0.019 4.208 ( 0.000 2.082 -0.000) 2.082 4.394 ( 0.000 -2.720 -0.000) 2.720 4.440 ( 0.000 1.563 0.000) 1.563 4.509 ( 0.000 -1.308 -0.000) 1.308 5.659 ( 0.000 0.341 0.000) 0.341 5.692 ( 0.000 -1.425 -0.000) 1.425 5.707 ( -0.000 1.509 -0.000) 1.509 5.755 ( 0.000 0.245 0.000) 0.245 5.826 ( 0.000 0.939 -0.000) 0.939 5.872 ( 0.000 0.285 -0.000) 0.285 6.312 ( 0.000 1.607 0.000) 1.607 6.400 ( 0.000 0.012 -0.000) 0.012 6.475 ( 0.000 0.115 0.000) 0.115 6.569 ( 0.000 -1.095 0.000) 1.095 6.688 ( 0.000 -4.923 -0.000) 4.923 6.766 ( 0.000 -9.317 -0.000) 9.317 6.872 ( 0.000 4.251 0.000) 4.251 7.033 ( 0.000 -3.215 -0.000) 3.215 7.085 ( -0.000 0.671 0.000) 0.671 7.095 ( 0.000 -3.327 -0.000) 3.327 7.385 ( -0.000 1.885 -0.000) 1.885 7.435 ( -0.000 3.541 -0.000) 3.541 7.462 ( 0.000 0.957 0.000) 0.957 7.560 ( -0.000 -3.487 -0.000) 3.487======================= Grid point 21 (13/40) =======================q-point: ( 0.00 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.519 ( 0.000 6.036 0.000) 6.036 0.592 ( 0.000 8.017 0.000) 8.017 0.597 ( 0.000 -1.146 0.000) 1.146 0.672 ( 0.000 0.152 0.000) 0.152 0.725 ( 0.000 -0.161 0.000) 0.161 0.738 ( 0.000 1.592 0.000) 1.592 0.782 ( 0.000 1.942 0.000) 1.942 0.841 ( 0.000 2.088 0.000) 2.088 0.856 ( 0.000 0.483 0.000) 0.483 0.877 ( 0.000 -4.215 0.000) 4.215 0.923 ( 0.000 -1.604 0.000) 1.604 0.948 ( 0.000 -2.281 0.000) 2.281 0.976 ( 0.000 -0.496 0.000) 0.496 1.002 ( 0.000 -1.870 0.000) 1.870 1.128 ( 0.000 3.284 0.000) 3.284 1.181 ( 0.000 -0.850 0.000) 0.850 1.192 ( 0.000 1.088 0.000) 1.088 1.221 ( 0.000 -0.530 0.000) 0.530 1.237 ( 0.000 0.429 0.000) 0.429 1.253 ( 0.000 -1.325 0.000) 1.325 1.358 ( 0.000 0.713 0.000) 0.713 1.382 ( 0.000 -1.673 0.000) 1.673 1.449 ( 0.000 2.065 0.000) 2.065 1.473 ( 0.000 -0.018 0.000) 0.018 1.526 ( 0.000 -1.027 0.000) 1.027 1.535 ( 0.000 -2.147 0.000) 2.147 1.678 ( 0.000 1.253 0.000) 1.253 1.697 ( 0.000 -0.539 0.000) 0.539 1.764 ( 0.000 0.910 0.000) 0.910 1.782 ( 0.000 -0.842 0.000) 0.842 1.911 ( 0.000 -0.235 0.000) 0.235 1.917 ( 0.000 -0.764 0.000) 0.764 1.990 ( 0.000 -0.039 0.000) 0.039 1.995 ( 0.000 -0.462 0.000) 0.462 2.039 ( 0.000 0.664 0.000) 0.664 2.049 ( 0.000 -0.304 0.000) 0.304 2.139 ( 0.000 1.029 0.000) 1.029 2.157 ( 0.000 -0.793 0.000) 0.793 2.275 ( 0.000 1.325 0.000) 1.325 2.284 ( 0.000 0.604 0.000) 0.604 2.294 ( 0.000 -0.497 0.000) 0.497 2.301 ( 0.000 -1.209 0.000) 1.209 2.448 ( 0.000 0.871 0.000) 0.871 2.464 ( 0.000 -0.784 0.000) 0.784 4.117 ( 0.000 0.065 0.000) 0.065 4.119 ( 0.000 -0.088 0.000) 0.088 4.127 ( 0.000 0.176 0.000) 0.176 4.130 ( 0.000 -0.171 0.000) 0.171 4.230 ( 0.000 4.653 0.000) 4.653 4.333 ( 0.000 -5.692 0.000) 5.692 4.676 ( 0.000 0.256 0.000) 0.256 4.680 ( 0.000 -0.039 0.000) 0.039 5.441 ( 0.000 0.237 0.000) 0.237 5.443 ( 0.000 0.044 0.000) 0.044 5.544 ( 0.000 0.007 0.000) 0.007 5.548 ( 0.000 -0.359 0.000) 0.359 5.730 ( 0.000 0.278 0.000) 0.278 5.732 ( 0.000 0.045 0.000) 0.045 6.024 ( 0.000 1.701 0.000) 1.701 6.057 ( 0.000 -1.749 0.000) 1.749 6.445 ( 0.000 3.942 0.000) 3.942 6.480 ( 0.000 4.427 0.000) 4.427 6.492 ( 0.000 -1.304 0.000) 1.304 6.615 ( 0.000 -8.789 0.000) 8.789 7.147 ( 0.000 0.338 0.000) 0.338 7.150 ( 0.000 -0.050 0.000) 0.050 7.192 ( 0.000 1.103 0.000) 1.103 7.235 ( 0.000 -3.502 0.000) 3.502 7.497 ( 0.000 7.275 0.000) 7.275 7.631 ( 0.000 -6.373 0.000) 6.373 7.745 ( 0.000 1.036 0.000) 1.036 7.752 ( 0.000 0.260 0.000) 0.260======================= Grid point 22 (14/40) =======================q-point: ( 0.17 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.581 ( 2.860 5.024 1.877) 6.078 0.616 ( 2.974 4.662 0.736) 5.579 0.660 ( 3.926 0.441 -0.633) 4.001 0.692 ( 1.198 1.409 1.594) 2.442 0.740 ( 1.781 0.182 -3.170) 3.640 0.761 ( 2.366 -0.918 -1.423) 2.909 0.823 ( 4.033 1.949 -0.503) 4.508 0.843 ( 1.779 0.540 -0.259) 1.877 0.863 ( 1.062 1.063 0.184) 1.514 0.907 ( 0.877 -3.890 2.572) 4.745 0.936 ( 2.271 -0.639 -0.228) 2.370 0.961 ( 0.849 -2.010 -0.369) 2.213 1.037 ( 3.183 1.012 0.634) 3.399 1.052 ( 2.070 -0.393 0.788) 2.250 1.121 ( 1.152 1.860 -0.750) 2.312 1.146 ( -2.222 -0.255 -0.478) 2.287 1.173 ( -1.956 0.465 -1.348) 2.421 1.196 ( -0.222 -1.396 -1.508) 2.067 1.242 ( 0.411 1.305 1.744) 2.216 1.270 ( 0.107 -1.340 1.043) 1.702 1.358 ( 0.404 0.321 -0.515) 0.729 1.368 ( -1.949 -0.441 -0.724) 2.125 1.424 ( -0.677 1.105 -0.292) 1.329 1.448 ( -1.147 -0.850 -0.220) 1.445 1.552 ( 2.041 -0.320 0.108) 2.069 1.562 ( 1.670 -1.228 0.304) 2.095 1.666 ( -0.928 1.131 1.008) 1.777 1.689 ( -0.681 -1.068 0.474) 1.352 1.763 ( 0.120 0.822 -0.288) 0.879 1.780 ( -0.010 -0.872 -0.125) 0.881 1.916 ( 0.458 0.413 -0.014) 0.617 1.933 ( 0.882 -1.222 0.369) 1.552 1.983 ( -0.275 0.581 -0.270) 0.698 1.998 ( 0.125 -0.886 0.683) 1.125 2.049 ( 0.346 0.656 0.235) 0.778 2.058 ( 0.210 -0.226 0.229) 0.384 2.132 ( 0.032 0.780 -1.188) 1.421 2.145 ( -0.221 -0.596 -0.946) 1.140 2.278 ( 0.268 1.213 0.268) 1.271 2.291 ( -0.381 0.387 -0.360) 0.652 2.304 ( 1.187 -0.573 -0.104) 1.322 2.309 ( 0.693 -0.675 0.579) 1.127 2.438 ( -0.888 0.328 0.437) 1.042 2.446 ( -1.584 -0.495 -0.233) 1.676 4.109 ( -0.650 0.114 0.076) 0.664 4.112 ( -0.600 -0.121 0.061) 0.615 4.123 ( -0.319 0.104 0.016) 0.336 4.126 ( -0.366 -0.181 -0.123) 0.426 4.237 ( 0.600 4.344 -0.489) 4.412 4.332 ( -0.119 -5.202 -0.088) 5.205 4.605 ( -5.413 1.031 -0.595) 5.543 4.615 ( -4.724 -0.181 1.135) 4.862 5.487 ( 4.228 0.352 0.004) 4.243 5.493 ( 4.317 -0.262 0.372) 4.341 5.653 ( 7.982 0.819 0.607) 8.047 5.680 ( 9.252 -2.054 -1.129) 9.544 5.726 ( 0.085 0.516 -0.089) 0.531 5.734 ( 0.482 -0.222 -0.016) 0.531 6.118 ( 8.569 1.971 -0.298) 8.798 6.168 ( 9.657 -3.266 1.248) 10.270 6.418 ( -2.336 3.337 -1.582) 4.370 6.451 ( -0.358 0.288 -1.400) 1.474 6.553 ( 3.110 1.689 2.609) 4.397 6.634 ( 1.836 -6.842 0.994) 7.153 7.081 ( -5.564 1.089 -1.903) 5.981 7.103 ( -4.426 -1.428 -2.493) 5.277 7.162 ( -2.589 1.588 -0.350) 3.058 7.216 ( -2.293 -3.602 0.496) 4.299 7.487 ( -0.958 5.566 3.786) 6.799 7.577 ( -4.129 -2.895 1.576) 5.284 7.670 ( -6.059 1.282 -1.817) 6.454 7.700 ( -5.078 -1.392 -0.466) 5.286======================= Grid point 23 (15/40) =======================q-point: ( 0.33 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.637 ( 2.743 3.711 2.469) 5.233 0.674 ( 1.836 0.686 1.949) 2.764 0.717 ( 3.076 1.920 -1.245) 3.833 0.742 ( 2.567 0.121 -0.157) 2.574 0.773 ( 1.728 1.535 -2.240) 3.219 0.815 ( 2.448 -1.632 -1.955) 3.532 0.855 ( 0.025 1.275 0.083) 1.278 0.889 ( 0.945 -1.912 -0.600) 2.215 0.899 ( 0.246 1.281 0.627) 1.447 0.929 ( 0.110 -1.361 0.752) 1.559 0.976 ( 1.827 1.519 -0.246) 2.388 1.001 ( -0.162 -0.739 0.489) 0.902 1.037 ( -0.331 0.658 1.122) 1.342 1.072 ( -0.373 -1.937 1.798) 2.669 1.092 ( -2.146 0.938 -0.672) 2.436 1.104 ( -0.784 0.141 -0.661) 1.035 1.181 ( 0.854 0.929 -2.359) 2.675 1.209 ( 0.302 -1.802 -1.221) 2.198 1.274 ( 1.467 1.841 0.813) 2.491 1.306 ( 1.576 -1.288 1.067) 2.298 1.327 ( -0.203 1.766 -0.365) 1.815 1.352 ( 1.909 -0.849 -0.970) 2.303 1.448 ( 1.627 0.609 0.785) 1.907 1.460 ( 1.907 -0.560 0.145) 1.993 1.574 ( -0.254 0.764 -0.145) 0.818 1.592 ( 0.370 -0.896 0.473) 1.079 1.662 ( 1.079 0.699 1.357) 1.869 1.687 ( 0.904 -1.770 0.643) 2.089 1.774 ( 0.788 0.171 -0.685) 1.058 1.780 ( -0.083 -0.466 -0.657) 0.810 1.921 ( -0.091 0.714 -0.574) 0.920 1.936 ( -0.782 -0.539 -0.064) 0.952 1.985 ( 0.462 0.768 0.407) 0.984 2.003 ( 0.237 -0.937 0.813) 1.262 2.040 ( -0.809 0.095 0.064) 0.817 2.046 ( -0.835 -0.437 0.283) 0.984 2.157 ( 2.012 0.593 -1.031) 2.337 2.165 ( 1.747 -0.227 -0.787) 1.929 2.262 ( -1.888 1.119 -0.588) 2.272 2.279 ( -0.985 -0.460 0.287) 1.125 2.323 ( 0.983 0.381 0.414) 1.133 2.335 ( 1.463 -0.766 0.144) 1.658 2.406 ( -1.971 0.310 -0.199) 2.005 2.416 ( -1.147 -0.718 0.428) 1.419 4.096 ( -0.564 0.128 0.038) 0.579 4.098 ( -0.578 -0.146 -0.009) 0.596 4.116 ( -0.244 0.007 0.067) 0.253 4.118 ( -0.289 -0.159 -0.035) 0.332 4.251 ( 0.704 3.622 -0.555) 3.731 4.329 ( -0.072 -4.259 -0.045) 4.260 4.506 ( -3.505 1.428 0.085) 3.786 4.526 ( -3.372 -0.716 0.489) 3.482 5.596 ( 5.405 0.253 0.315) 5.420 5.602 ( 5.420 -0.316 0.483) 5.450 5.727 ( 0.526 1.053 -0.067) 1.179 5.742 ( 0.840 -0.413 0.458) 1.042 5.803 ( 4.438 1.371 -0.163) 4.648 5.835 ( 4.365 -1.861 -1.779) 5.068 6.322 ( 8.118 1.328 0.877) 8.273 6.346 ( 1.813 0.358 0.019) 1.848 6.434 ( 6.683 -1.738 1.268) 7.020 6.448 ( 2.104 -1.938 0.502) 2.904 6.608 ( 1.080 1.826 -0.254) 2.137 6.662 ( -0.442 -4.101 -2.695) 4.927 6.963 ( -3.783 1.228 0.815) 4.060 6.996 ( -3.042 -2.552 -1.638) 4.295 7.092 ( -3.946 1.772 -0.512) 4.356 7.146 ( -4.124 -3.158 1.369) 5.372 7.467 ( -1.534 3.379 3.562) 5.144 7.504 ( -2.717 2.107 -0.430) 3.465 7.528 ( -5.827 -0.213 -0.622) 5.864 7.573 ( -5.766 -2.930 -1.446) 6.628======================= Grid point 24 (16/40) =======================q-point: (-0.50 0.43 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.685 ( 0.000 1.516 0.000) 1.516 0.692 ( -0.000 0.649 -0.000) 0.649 0.758 ( 0.000 1.346 0.000) 1.346 0.780 ( -0.000 -0.791 0.000) 0.791 0.800 ( -0.000 0.831 0.000) 0.831 0.804 ( 0.000 0.510 -0.000) 0.510 0.888 ( 0.000 2.063 -0.000) 2.063 0.896 ( 0.000 0.430 0.000) 0.430 0.900 ( -0.000 0.762 0.000) 0.762 0.913 ( 0.000 0.870 -0.000) 0.870 0.987 ( 0.000 -0.821 -0.000) 0.821 1.006 ( 0.000 -1.841 -0.000) 1.841 1.012 ( -0.000 -0.195 0.000) 0.195 1.012 ( 0.000 -0.842 -0.000) 0.842 1.096 ( 0.000 0.100 0.000) 0.100 1.113 ( -0.000 -0.836 -0.000) 0.836 1.197 ( 0.000 0.771 -0.000) 0.771 1.221 ( 0.000 -1.327 0.000) 1.327 1.274 ( -0.000 0.996 -0.000) 0.996 1.275 ( 0.000 1.057 0.000) 1.057 1.377 ( 0.000 1.192 -0.000) 1.192 1.402 ( 0.000 -1.479 0.000) 1.479 1.465 ( 0.000 1.268 -0.000) 1.268 1.487 ( 0.000 -0.952 -0.000) 0.952 1.560 ( 0.000 1.748 -0.000) 1.748 1.587 ( 0.000 -0.845 0.000) 0.845 1.692 ( -0.000 -0.303 0.000) 0.303 1.703 ( 0.000 -1.311 -0.000) 1.311 1.778 ( 0.000 0.166 0.000) 0.166 1.782 ( 0.000 -0.178 -0.000) 0.178 1.917 ( -0.000 0.199 0.000) 0.199 1.919 ( 0.000 0.224 -0.000) 0.224 1.994 ( 0.000 0.732 0.000) 0.732 2.006 ( 0.000 -0.447 -0.000) 0.447 2.031 ( 0.000 -0.172 0.000) 0.172 2.039 ( 0.000 -0.943 -0.000) 0.943 2.187 ( -0.000 0.414 0.000) 0.414 2.189 ( 0.000 0.196 -0.000) 0.196 2.231 ( 0.000 1.169 0.000) 1.169 2.255 ( 0.000 -1.212 -0.000) 1.212 2.348 ( 0.000 0.148 -0.000) 0.148 2.351 ( -0.000 0.235 0.000) 0.235 2.378 ( -0.000 0.493 -0.000) 0.493 2.399 ( 0.000 -1.349 0.000) 1.349 4.089 ( 0.000 0.096 -0.000) 0.096 4.092 ( 0.000 -0.138 -0.000) 0.138 4.114 ( 0.000 -0.019 0.000) 0.019 4.115 ( 0.000 -0.125 -0.000) 0.125 4.259 ( 0.000 3.201 -0.000) 3.201 4.329 ( 0.000 -3.753 0.000) 3.753 4.468 ( 0.000 1.270 0.000) 1.270 4.489 ( 0.000 -0.913 -0.000) 0.913 5.666 ( 0.000 0.321 0.000) 0.321 5.673 ( 0.000 -0.565 -0.000) 0.565 5.734 ( 0.000 1.219 -0.000) 1.219 5.752 ( 0.000 -0.562 0.000) 0.562 5.848 ( 0.000 1.213 -0.000) 1.213 5.868 ( -0.000 -0.716 -0.000) 0.716 6.353 ( 0.000 2.281 0.000) 2.281 6.386 ( 0.000 -1.110 -0.000) 1.110 6.501 ( 0.000 2.216 0.000) 2.216 6.548 ( 0.000 -1.556 0.000) 1.556 6.609 ( -0.000 -2.731 -0.000) 2.731 6.614 ( 0.000 -4.675 0.000) 4.675 6.958 ( 0.000 3.850 -0.000) 3.850 6.994 ( -0.000 -1.016 -0.000) 1.016 7.040 ( -0.000 -1.462 0.000) 1.462 7.064 ( 0.000 -2.502 0.000) 2.502 7.431 ( -0.000 2.454 -0.000) 2.454 7.465 ( 0.000 -0.532 0.000) 0.532 7.482 ( 0.000 1.184 0.000) 1.184 7.508 ( -0.000 -1.708 -0.000) 1.708======================= Grid point 49 (17/40) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.246 ( 3.585 0.000 10.052) 10.672 0.308 ( 3.066 0.000 12.768) 13.131 0.384 ( 0.117 0.000 10.917) 10.917 0.463 ( -0.503 0.000 -0.119) 0.517 0.566 ( -1.691 0.000 -9.344) 9.496 0.723 ( 1.501 0.000 2.060) 2.548 0.724 ( -1.550 0.000 -4.310) 4.581 0.773 ( -0.117 0.000 -7.668) 7.669 0.843 ( 0.625 0.000 2.814) 2.882 0.926 ( -1.406 0.000 -3.081) 3.386 0.970 ( 0.441 0.000 2.902) 2.936 1.026 ( -1.690 0.000 -0.401) 1.737 1.038 ( -0.315 0.000 -2.458) 2.478 1.047 ( -0.967 0.000 -1.771) 2.018 1.107 ( 2.038 0.000 0.597) 2.123 1.118 ( -2.640 0.000 -0.671) 2.724 1.181 ( 2.890 0.000 1.584) 3.295 1.182 ( 0.088 0.000 0.811) 0.816 1.247 ( 0.278 0.000 1.553) 1.577 1.264 ( 0.145 0.000 -1.174) 1.183 1.370 ( -1.350 0.000 1.082) 1.730 1.381 ( 0.635 0.000 -0.632) 0.896 1.473 ( 3.430 0.000 0.921) 3.552 1.491 ( -4.025 0.000 -1.039) 4.157 1.618 ( -0.519 0.000 -0.004) 0.519 1.624 ( 1.881 0.000 -0.247) 1.897 1.696 ( 1.323 0.000 1.348) 1.889 1.718 ( -0.917 0.000 -0.268) 0.955 1.726 ( -0.470 0.000 2.405) 2.451 1.781 ( -0.257 0.000 -2.133) 2.148 1.956 ( -1.187 0.000 -0.075) 1.190 1.958 ( 0.816 0.000 -0.176) 0.835 1.976 ( -1.560 0.000 -0.537) 1.650 1.985 ( 1.408 0.000 -1.164) 1.827 2.035 ( -0.204 0.000 0.739) 0.766 2.045 ( 0.518 0.000 0.067) 0.522 2.103 ( -1.517 0.000 2.089) 2.582 2.158 ( 2.228 0.000 -2.640) 3.454 2.258 ( 1.321 0.000 0.825) 1.557 2.272 ( -2.031 0.000 1.342) 2.434 2.297 ( -1.359 0.000 -1.887) 2.325 2.298 ( 0.401 0.000 -0.391) 0.560 2.444 ( 1.681 0.000 1.896) 2.534 2.478 ( -0.923 0.000 -0.963) 1.334 4.117 ( 0.266 0.000 0.124) 0.293 4.121 ( -0.134 0.000 -0.221) 0.259 4.134 ( 0.064 0.000 0.131) 0.145 4.135 ( -0.235 0.000 0.192) 0.303 4.159 ( -2.179 0.000 4.695) 5.176 4.324 ( 2.287 0.000 -9.103) 9.386 4.912 ( 0.004 0.000 6.626) 6.626 5.024 ( 3.244 0.000 -3.102) 4.488 5.442 ( -1.057 0.000 0.275) 1.092 5.448 ( 1.259 0.000 -0.163) 1.270 5.548 ( 5.651 0.000 1.533) 5.855 5.584 ( -16.566 0.000 -1.361) 16.622 5.707 ( -0.203 0.000 -0.188) 0.277 5.710 ( 0.128 0.000 -0.347) 0.370 6.004 ( -5.295 0.000 7.124) 8.876 6.161 ( 8.823 0.000 -5.239) 10.261 6.352 ( 0.616 0.000 2.193) 2.278 6.428 ( -0.727 0.000 -3.952) 4.018 6.856 ( 6.359 0.000 0.283) 6.365 6.879 ( -1.117 0.000 -0.897) 1.433 7.147 ( -1.323 0.000 1.939) 2.348 7.159 ( -0.852 0.000 -0.639) 1.065 7.257 ( 3.097 0.000 5.872) 6.639 7.398 ( -4.054 0.000 -2.346) 4.684 7.437 ( 0.425 0.000 -0.280) 0.509 7.448 ( 1.919 0.000 -3.276) 3.796 7.635 ( -1.777 0.000 0.261) 1.796 7.640 ( 2.400 0.000 -0.044) 2.401======================= Grid point 50 (18/40) =======================q-point: ( 0.17 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.363 ( 6.162 0.000 8.210) 10.265 0.388 ( 3.313 0.000 -1.209) 3.526 0.493 ( 5.872 0.000 5.482) 8.033 0.609 ( 4.006 0.000 -9.913) 10.691 0.643 ( 15.109 0.000 8.314) 17.246 0.734 ( 3.505 0.000 -2.395) 4.245 0.778 ( 3.551 0.000 1.996) 4.074 0.808 ( 4.689 0.000 -7.413) 8.771 0.864 ( 1.160 0.000 2.771) 3.004 0.897 ( -1.461 0.000 -3.408) 3.708 0.969 ( -2.063 0.000 1.548) 2.579 1.000 ( -4.050 0.000 0.321) 4.063 1.021 ( -2.587 0.000 -1.824) 3.166 1.041 ( 3.737 0.000 2.705) 4.613 1.103 ( 2.707 0.000 -1.843) 3.275 1.114 ( -1.397 0.000 1.327) 1.927 1.163 ( -1.659 0.000 -0.469) 1.724 1.245 ( 1.749 0.000 -0.525) 1.826 1.265 ( 1.758 0.000 1.433) 2.268 1.280 ( 2.196 0.000 -2.249) 3.143 1.327 ( -2.306 0.000 1.614) 2.815 1.383 ( -0.676 0.000 -0.159) 0.694 1.398 ( -3.789 0.000 -2.010) 4.289 1.505 ( -0.590 0.000 2.835) 2.896 1.589 ( -2.038 0.000 -1.047) 2.291 1.631 ( -1.220 0.000 -1.638) 2.042 1.706 ( -0.072 0.000 -1.709) 1.710 1.714 ( 1.026 0.000 2.472) 2.677 1.750 ( 1.870 0.000 2.632) 3.228 1.795 ( 1.627 0.000 -1.443) 2.175 1.926 ( -1.282 0.000 0.244) 1.305 1.956 ( -0.766 0.000 -1.017) 1.273 1.968 ( -0.670 0.000 -0.084) 0.675 2.018 ( 0.977 0.000 0.315) 1.026 2.035 ( 0.988 0.000 -0.138) 0.997 2.052 ( 0.765 0.000 -0.465) 0.896 2.083 ( -0.037 0.000 1.121) 1.121 2.184 ( 0.252 0.000 -1.677) 1.696 2.249 ( -2.164 0.000 0.641) 2.257 2.283 ( 0.951 0.000 1.997) 2.212 2.296 ( 2.758 0.000 -1.267) 3.035 2.319 ( 1.231 0.000 0.186) 1.245 2.438 ( -2.614 0.000 -1.534) 3.030 2.466 ( 0.115 0.000 0.952) 0.959 4.113 ( -0.286 0.000 -0.384) 0.479 4.114 ( -0.431 0.000 0.311) 0.531 4.121 ( -0.530 0.000 1.441) 1.535 4.132 ( -0.342 0.000 0.067) 0.348 4.137 ( -0.711 0.000 2.041) 2.161 4.347 ( 0.694 0.000 -6.770) 6.806 4.689 ( -14.145 0.000 7.633) 16.073 4.750 ( -10.114 0.000 1.136) 10.178 5.472 ( 3.965 0.000 0.057) 3.965 5.522 ( 4.982 0.000 0.195) 4.985 5.661 ( 4.982 0.000 -5.399) 7.347 5.703 ( 0.074 0.000 -0.443) 0.449 5.722 ( 2.134 0.000 -1.875) 2.841 5.804 ( 10.337 0.000 9.575) 14.090 6.040 ( 9.132 0.000 4.044) 9.988 6.321 ( 3.078 0.000 -0.901) 3.207 6.391 ( 2.336 0.000 2.423) 3.366 6.479 ( 6.102 0.000 -5.508) 8.220 6.839 ( -2.159 0.000 -3.898) 4.456 6.932 ( -0.781 0.000 -5.912) 5.963 7.117 ( -3.979 0.000 0.608) 4.026 7.140 ( 0.634 0.000 2.327) 2.412 7.247 ( -7.754 0.000 -3.857) 8.661 7.276 ( -0.845 0.000 4.762) 4.836 7.374 ( -4.186 0.000 1.875) 4.587 7.449 ( -1.560 0.000 -1.520) 2.179 7.543 ( -6.164 0.000 0.244) 6.168 7.660 ( -0.357 0.000 -1.346) 1.393======================= Grid point 51 (19/40) =======================q-point: ( 0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.502 ( 7.507 0.000 -4.255) 8.630 0.506 ( 6.651 0.000 5.473) 8.613 0.625 ( 5.703 0.000 6.303) 8.500 0.677 ( 3.635 0.000 -6.840) 7.746 0.771 ( -2.095 0.000 -0.941) 2.297 0.819 ( 1.483 0.000 0.625) 1.609 0.854 ( -2.637 0.000 -2.222) 3.448 0.863 ( -0.292 0.000 -3.350) 3.362 0.902 ( 0.338 0.000 1.018) 1.073 0.902 ( -3.598 0.000 1.361) 3.847 0.925 ( 2.937 0.000 2.324) 3.745 0.985 ( 5.964 0.000 -0.185) 5.967 1.005 ( 5.891 0.000 2.948) 6.587 1.060 ( -2.607 0.000 0.080) 2.608 1.121 ( -2.005 0.000 -0.149) 2.010 1.148 ( 5.731 0.000 -0.829) 5.790 1.182 ( 3.304 0.000 0.446) 3.334 1.206 ( -2.825 0.000 -1.728) 3.312 1.266 ( -3.904 0.000 1.172) 4.076 1.313 ( 1.392 0.000 -0.481) 1.473 1.331 ( 0.364 0.000 -0.959) 1.026 1.356 ( -0.726 0.000 1.360) 1.542 1.408 ( 4.719 0.000 -3.375) 5.801 1.469 ( -2.882 0.000 1.147) 3.102 1.538 ( -2.347 0.000 0.030) 2.347 1.601 ( -0.963 0.000 -1.844) 2.081 1.715 ( 1.084 0.000 -0.848) 1.377 1.738 ( 0.816 0.000 2.035) 2.193 1.794 ( 1.687 0.000 2.289) 2.844 1.828 ( 1.017 0.000 -1.364) 1.702 1.901 ( 0.130 0.000 -1.077) 1.085 1.920 ( -3.496 0.000 1.811) 3.937 1.963 ( 1.194 0.000 0.025) 1.195 2.022 ( -0.185 0.000 0.006) 0.185 2.052 ( 0.134 0.000 -0.369) 0.393 2.067 ( 0.072 0.000 -0.536) 0.541 2.119 ( 2.664 0.000 0.018) 2.664 2.178 ( -0.771 0.000 0.416) 0.876 2.208 ( -0.920 0.000 -0.233) 0.950 2.312 ( -0.271 0.000 0.392) 0.476 2.319 ( 0.038 0.000 1.048) 1.048 2.357 ( 2.524 0.000 -1.002) 2.716 2.387 ( -1.356 0.000 -0.172) 1.367 2.452 ( -1.309 0.000 -0.317) 1.347 4.106 ( -0.259 0.000 0.393) 0.471 4.107 ( -0.231 0.000 -0.376) 0.441 4.119 ( -0.516 0.000 0.181) 0.547 4.121 ( -0.595 0.000 -0.041) 0.596 4.144 ( 1.925 0.000 2.691) 3.309 4.341 ( -0.655 0.000 -5.247) 5.288 4.528 ( -3.868 0.000 4.395) 5.854 4.599 ( -4.282 0.000 -0.986) 4.394 5.599 ( 7.466 0.000 0.515) 7.484 5.621 ( 3.953 0.000 1.194) 4.129 5.698 ( 1.442 0.000 -1.236) 1.900 5.713 ( 0.741 0.000 -1.091) 1.318 5.778 ( 1.801 0.000 -5.478) 5.767 5.893 ( -1.095 0.000 7.753) 7.830 6.302 ( 10.409 0.000 2.555) 10.718 6.358 ( 1.531 0.000 2.714) 3.116 6.442 ( 3.513 0.000 2.676) 4.417 6.578 ( 2.629 0.000 0.838) 2.759 6.778 ( -3.496 0.000 -6.292) 7.198 6.837 ( -5.961 0.000 -5.441) 8.070 7.015 ( -2.717 0.000 0.860) 2.850 7.123 ( -3.212 0.000 -1.515) 3.551 7.138 ( -3.527 0.000 0.583) 3.575 7.259 ( -1.428 0.000 0.222) 1.445 7.305 ( -2.064 0.000 1.353) 2.468 7.399 ( -2.446 0.000 -1.086) 2.676 7.450 ( -1.596 0.000 4.240) 4.530 7.635 ( -1.499 0.000 -3.539) 3.843======================= Grid point 52 (20/40) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.594 ( -6.141 0.000 2.425) 6.602 0.657 ( 5.415 0.000 -0.633) 5.452 0.673 ( 3.985 0.000 2.051) 4.481 0.699 ( -1.354 0.000 3.090) 3.374 0.722 ( -6.063 0.000 -2.949) 6.742 0.783 ( -1.633 0.000 -0.956) 1.892 0.784 ( 3.990 0.000 -3.854) 5.548 0.828 ( -2.178 0.000 -2.558) 3.360 0.918 ( 2.807 0.000 2.024) 3.461 0.936 ( 1.785 0.000 0.049) 1.785 0.977 ( 2.361 0.000 2.663) 3.559 0.999 ( -2.316 0.000 -0.594) 2.391 1.061 ( -1.229 0.000 0.599) 1.367 1.094 ( 1.981 0.000 0.289) 2.002 1.137 ( 0.637 0.000 1.648) 1.767 1.155 ( -0.673 0.000 1.624) 1.758 1.179 ( -3.002 0.000 -2.671) 4.018 1.195 ( 0.025 0.000 -1.150) 1.150 1.274 ( -4.120 0.000 -0.548) 4.157 1.275 ( 3.870 0.000 -0.597) 3.916 1.348 ( 1.776 0.000 0.777) 1.939 1.358 ( -1.553 0.000 -0.360) 1.594 1.414 ( -1.589 0.000 0.935) 1.844 1.477 ( 1.482 0.000 -4.060) 4.322 1.530 ( 1.905 0.000 2.003) 2.764 1.582 ( -0.831 0.000 -2.593) 2.723 1.746 ( 1.498 0.000 -0.101) 1.501 1.746 ( -0.472 0.000 -0.217) 0.519 1.802 ( -1.019 0.000 2.083) 2.319 1.838 ( 0.454 0.000 -0.956) 1.059 1.862 ( -1.616 0.000 3.681) 4.020 1.928 ( 1.474 0.000 -1.482) 2.090 1.992 ( 1.339 0.000 0.636) 1.483 2.009 ( -1.027 0.000 -0.619) 1.199 2.052 ( -0.919 0.000 -0.125) 0.928 2.054 ( 0.274 0.000 -0.256) 0.375 2.152 ( -1.227 0.000 0.256) 1.254 2.163 ( 1.205 0.000 -0.031) 1.205 2.223 ( 1.843 0.000 0.840) 2.025 2.250 ( -2.625 0.000 -1.854) 3.213 2.367 ( 0.001 0.000 2.172) 2.172 2.373 ( 1.808 0.000 0.946) 2.041 2.387 ( 0.119 0.000 -0.719) 0.729 2.420 ( -1.230 0.000 -1.740) 2.131 4.102 ( -0.365 0.000 0.298) 0.472 4.107 ( 0.215 0.000 0.153) 0.264 4.110 ( -0.186 0.000 0.096) 0.210 4.113 ( 0.094 0.000 0.010) 0.095 4.197 ( 2.238 0.000 2.960) 3.711 4.309 ( -1.696 0.000 -5.970) 6.206 4.493 ( -0.251 0.000 3.705) 3.713 4.554 ( -0.238 0.000 -1.101) 1.127 5.674 ( -0.298 0.000 0.963) 1.008 5.678 ( 0.997 0.000 1.443) 1.754 5.721 ( 0.114 0.000 -0.990) 0.996 5.754 ( -1.552 0.000 -3.186) 3.544 5.795 ( -7.865 0.000 2.754) 8.333 5.843 ( 9.654 0.000 -0.991) 9.705 6.388 ( 0.465 0.000 6.223) 6.240 6.394 ( 1.262 0.000 2.992) 3.247 6.552 ( -5.372 0.000 -2.828) 6.071 6.592 ( 5.962 0.000 3.736) 7.036 6.689 ( -2.898 0.000 -6.647) 7.252 6.757 ( 0.030 0.000 -2.505) 2.505 7.035 ( -3.445 0.000 -3.841) 5.159 7.038 ( 3.632 0.000 -1.390) 3.889 7.090 ( -0.195 0.000 6.580) 6.583 7.219 ( -1.386 0.000 -3.973) 4.207 7.306 ( 1.111 0.000 3.209) 3.396 7.364 ( -0.666 0.000 -1.811) 1.930 7.466 ( 1.874 0.000 5.817) 6.112 7.600 ( -1.246 0.000 -4.984) 5.138======================= Grid point 53 (21/40) =======================q-point: (-0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.402 ( -9.815 0.000 3.060) 10.281 0.522 ( -9.051 0.000 4.969) 10.325 0.628 ( -4.624 0.000 -3.944) 6.078 0.742 ( -1.098 0.000 2.649) 2.868 0.765 ( -0.961 0.000 -4.397) 4.501 0.788 ( 1.652 0.000 0.662) 1.779 0.800 ( 2.051 0.000 1.369) 2.466 0.829 ( 0.608 0.000 -0.614) 0.864 0.912 ( -12.443 0.000 0.663) 12.461 0.957 ( -1.378 0.000 -1.072) 1.746 0.973 ( 0.415 0.000 0.286) 0.504 0.977 ( 2.485 0.000 -3.124) 3.992 1.047 ( -4.331 0.000 2.449) 4.975 1.053 ( 4.460 0.000 0.230) 4.466 1.124 ( -0.302 0.000 -3.203) 3.217 1.125 ( 1.852 0.000 3.841) 4.265 1.165 ( -1.749 0.000 -0.712) 1.888 1.196 ( -0.868 0.000 -0.360) 0.940 1.292 ( -0.760 0.000 1.551) 1.728 1.296 ( 4.159 0.000 -0.848) 4.245 1.317 ( -2.456 0.000 -0.236) 2.468 1.377 ( -1.783 0.000 -0.651) 1.899 1.384 ( -0.580 0.000 -0.581) 0.821 1.474 ( 1.417 0.000 -0.774) 1.615 1.571 ( 1.539 0.000 0.671) 1.679 1.576 ( 0.497 0.000 -2.471) 2.521 1.702 ( -2.855 0.000 0.734) 2.948 1.761 ( -0.112 0.000 0.081) 0.138 1.790 ( -1.424 0.000 1.854) 2.338 1.834 ( -1.057 0.000 -1.112) 1.534 1.870 ( 2.786 0.000 0.994) 2.958 1.950 ( 0.836 0.000 -0.019) 0.836 1.983 ( -1.124 0.000 -1.330) 1.741 2.012 ( 0.568 0.000 0.717) 0.914 2.047 ( 0.155 0.000 -0.268) 0.310 2.057 ( -0.334 0.000 0.120) 0.355 2.127 ( -1.091 0.000 -0.894) 1.411 2.155 ( -1.534 0.000 1.632) 2.239 2.234 ( 0.771 0.000 -1.609) 1.784 2.279 ( 3.031 0.000 2.061) 3.665 2.335 ( -2.042 0.000 0.732) 2.169 2.360 ( -1.856 0.000 -1.098) 2.156 2.406 ( -0.414 0.000 -1.738) 1.786 2.434 ( 2.672 0.000 1.156) 2.911 4.097 ( 0.003 0.000 0.268) 0.268 4.111 ( 0.281 0.000 0.179) 0.333 4.118 ( 0.591 0.000 0.093) 0.598 4.121 ( 0.412 0.000 0.004) 0.412 4.226 ( -0.077 0.000 4.303) 4.304 4.275 ( -0.470 0.000 -7.588) 7.603 4.524 ( 3.076 0.000 4.883) 5.771 4.588 ( 3.966 0.000 -0.603) 4.012 5.620 ( -7.734 0.000 -1.028) 7.802 5.620 ( -5.004 0.000 1.243) 5.156 5.663 ( -2.544 0.000 1.591) 3.001 5.714 ( -0.997 0.000 -1.066) 1.460 5.719 ( -0.299 0.000 -0.154) 0.336 6.023 ( 5.563 0.000 -2.390) 6.054 6.356 ( -5.553 0.000 2.393) 6.047 6.393 ( -1.995 0.000 0.219) 2.007 6.457 ( -0.281 0.000 -1.914) 1.935 6.491 ( -10.383 0.000 7.750) 12.956 6.776 ( 0.420 0.000 -5.367) 5.383 6.782 ( 6.284 0.000 -2.673) 6.829 7.004 ( 1.404 0.000 -1.652) 2.168 7.105 ( 3.273 0.000 1.594) 3.640 7.191 ( 7.607 0.000 3.514) 8.379 7.192 ( -0.946 0.000 -2.925) 3.074 7.348 ( 2.169 0.000 3.548) 4.159 7.367 ( 1.348 0.000 -2.441) 2.789 7.531 ( 3.747 0.000 4.829) 6.112 7.578 ( -0.201 0.000 -5.685) 5.688======================= Grid point 54 (22/40) =======================q-point: (-0.17 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.240 ( -4.800 0.000 7.209) 8.661 0.365 ( -6.114 0.000 10.259) 11.943 0.527 ( -4.792 0.000 -4.548) 6.607 0.563 ( -16.101 0.000 7.336) 17.693 0.684 ( -5.817 0.000 -7.478) 9.474 0.713 ( -0.861 0.000 3.024) 3.145 0.771 ( -2.447 0.000 -0.399) 2.479 0.824 ( -3.690 0.000 -3.541) 5.114 0.827 ( 0.690 0.000 1.715) 1.849 0.936 ( 0.840 0.000 -2.355) 2.500 0.995 ( -1.097 0.000 1.389) 1.770 1.013 ( 2.278 0.000 -1.912) 2.974 1.045 ( 3.398 0.000 -2.117) 4.003 1.092 ( -5.577 0.000 -2.811) 6.246 1.104 ( -2.783 0.000 -1.388) 3.109 1.132 ( 2.275 0.000 -0.460) 2.321 1.134 ( 0.964 0.000 1.582) 1.852 1.189 ( 0.194 0.000 3.297) 3.303 1.242 ( -2.051 0.000 0.763) 2.188 1.273 ( -0.880 0.000 0.422) 0.976 1.365 ( 1.052 0.000 -0.779) 1.309 1.378 ( 0.288 0.000 0.715) 0.771 1.389 ( 3.890 0.000 -1.478) 4.161 1.526 ( 1.481 0.000 1.266) 1.948 1.590 ( 0.885 0.000 -1.655) 1.877 1.605 ( 1.499 0.000 0.503) 1.581 1.667 ( 0.168 0.000 1.150) 1.162 1.744 ( -1.333 0.000 -0.130) 1.339 1.752 ( -1.932 0.000 2.223) 2.946 1.802 ( -1.399 0.000 -1.575) 2.107 1.936 ( 2.297 0.000 -0.553) 2.363 1.960 ( 0.214 0.000 0.611) 0.648 1.967 ( 0.031 0.000 -1.696) 1.696 2.025 ( -1.317 0.000 0.666) 1.476 2.030 ( -0.028 0.000 -0.655) 0.656 2.040 ( -0.753 0.000 0.416) 0.861 2.123 ( 1.023 0.000 -2.300) 2.518 2.130 ( -1.193 0.000 2.529) 2.797 2.245 ( 0.118 0.000 0.496) 0.510 2.301 ( -0.779 0.000 -0.881) 1.176 2.312 ( -1.057 0.000 0.697) 1.266 2.331 ( -0.928 0.000 -1.086) 1.428 2.405 ( 1.185 0.000 0.602) 1.329 2.476 ( 1.127 0.000 0.041) 1.127 4.105 ( 0.679 0.000 0.142) 0.694 4.118 ( 0.343 0.000 0.025) 0.344 4.129 ( 0.391 0.000 -0.020) 0.392 4.130 ( 0.505 0.000 0.187) 0.538 4.205 ( -2.164 0.000 5.203) 5.635 4.283 ( 1.987 0.000 -9.029) 9.245 4.673 ( 12.556 0.000 8.668) 15.257 4.737 ( 10.262 0.000 1.985) 10.452 5.485 ( -4.529 0.000 -1.039) 4.647 5.509 ( -4.933 0.000 1.196) 5.076 5.589 ( -4.544 0.000 0.936) 4.639 5.705 ( 0.099 0.000 -0.581) 0.590 5.711 ( -0.299 0.000 -0.197) 0.358 6.043 ( -4.139 0.000 -7.884) 8.905 6.171 ( -12.122 0.000 -8.327) 14.707 6.213 ( -13.454 0.000 9.406) 16.416 6.368 ( -2.204 0.000 1.219) 2.519 6.464 ( -1.060 0.000 -2.352) 2.580 6.765 ( 1.065 0.000 -1.700) 2.006 6.871 ( 2.201 0.000 0.353) 2.229 7.112 ( 7.883 0.000 5.279) 9.487 7.159 ( 1.193 0.000 0.068) 1.195 7.172 ( -0.701 0.000 -1.660) 1.801 7.350 ( 6.323 0.000 1.245) 6.444 7.392 ( 1.897 0.000 3.854) 4.295 7.418 ( 2.869 0.000 -3.782) 4.748 7.587 ( 1.801 0.000 -3.371) 3.822 7.615 ( 3.145 0.000 2.216) 3.847======================= Grid point 55 (23/40) =======================q-point: ( 0.00 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.291 ( 3.177 5.140 7.777) 9.848 0.358 ( 1.460 4.454 10.122) 11.155 0.450 ( -0.498 4.838 0.377) 4.879 0.519 ( 0.789 6.059 6.436) 8.875 0.586 ( -1.095 1.812 -8.307) 8.573 0.717 ( -0.505 0.589 -1.033) 1.292 0.749 ( -0.085 1.529 0.175) 1.541 0.803 ( 0.131 2.706 -6.284) 6.843 0.827 ( 0.188 -1.384 2.298) 2.689 0.908 ( -1.186 -1.806 -3.069) 3.753 0.981 ( 0.817 0.722 1.652) 1.979 1.021 ( -1.846 -0.599 -0.310) 1.965 1.036 ( -0.316 -0.455 -1.729) 1.815 1.044 ( -0.871 -0.283 -1.505) 1.761 1.087 ( -0.282 -1.797 0.911) 2.035 1.116 ( 1.053 0.274 -1.081) 1.534 1.175 ( -0.395 -0.320 0.977) 1.102 1.202 ( 1.153 1.261 -0.026) 1.709 1.246 ( 0.888 -0.042 1.436) 1.689 1.273 ( -0.124 0.771 -0.905) 1.196 1.369 ( -1.195 -0.159 0.997) 1.564 1.379 ( 0.484 -0.159 -0.468) 0.692 1.468 ( 2.931 -0.563 1.029) 3.157 1.483 ( -3.175 -0.749 -0.703) 3.338 1.595 ( -0.308 -1.986 -0.124) 2.014 1.606 ( 0.798 -1.879 -0.947) 2.251 1.690 ( 1.795 -0.226 2.163) 2.820 1.725 ( -0.779 0.073 1.541) 1.728 1.727 ( -0.426 0.424 0.014) 0.602 1.779 ( -0.109 -0.206 -2.022) 2.036 1.945 ( -1.218 -1.013 -0.049) 1.585 1.949 ( 0.955 -0.871 -0.298) 1.326 1.973 ( -1.456 -0.100 -0.067) 1.461 1.990 ( 1.519 0.429 -1.289) 2.038 2.036 ( 0.182 0.052 0.527) 0.560 2.045 ( 0.036 0.021 -0.183) 0.188 2.116 ( -1.397 1.116 1.866) 2.584 2.163 ( 1.924 0.470 -1.982) 2.802 2.260 ( 1.409 0.173 0.620) 1.549 2.271 ( -1.709 -0.119 1.450) 2.245 2.293 ( -1.634 -0.117 -1.762) 2.406 2.299 ( 0.435 -0.020 -0.631) 0.766 2.445 ( 1.531 0.095 1.678) 2.274 2.475 ( -0.857 -0.223 -0.903) 1.264 4.115 ( 0.117 -0.098 0.227) 0.274 4.121 ( -0.095 -0.022 -0.177) 0.202 4.132 ( 0.081 -0.161 0.286) 0.338 4.134 ( -0.102 -0.123 0.019) 0.161 4.177 ( -1.908 1.803 5.208) 5.832 4.362 ( 1.747 3.480 -10.386) 11.092 4.798 ( 0.015 -11.278 8.753) 14.276 4.888 ( 0.613 -8.268 1.342) 8.399 5.438 ( -0.786 -0.229 0.253) 0.856 5.444 ( 1.060 -0.281 -0.188) 1.112 5.549 ( 3.905 -0.022 0.861) 3.999 5.568 ( -8.412 -0.952 -0.431) 8.476 5.712 ( -0.142 0.503 0.019) 0.523 5.718 ( 0.138 0.684 -0.327) 0.770 6.003 ( -3.969 -0.054 5.012) 6.394 6.122 ( 6.379 -2.987 -3.528) 7.878 6.366 ( 0.399 1.333 1.636) 2.148 6.421 ( -1.262 -0.311 -2.413) 2.741 6.659 ( 4.627 -7.537 12.471) 15.289 6.869 ( -2.448 -4.733 -6.939) 8.749 7.115 ( 1.171 -0.840 1.219) 1.888 7.156 ( -1.337 -0.431 -1.791) 2.277 7.252 ( -2.970 -3.380 4.667) 6.483 7.335 ( 2.740 1.181 1.483) 3.332 7.403 ( 3.297 -1.691 1.668) 4.064 7.551 ( -5.026 3.375 -7.808) 9.880 7.704 ( -1.711 4.126 1.069) 4.593 7.739 ( 4.290 4.676 -2.491) 6.817======================= Grid point 56 (24/40) =======================q-point: ( 0.17 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.398 ( 5.514 3.748 4.686) 8.149 0.431 ( 3.199 3.687 -1.502) 5.108 0.533 ( 5.859 3.831 5.611) 8.972 0.634 ( 3.842 2.490 -7.695) 8.954 0.666 ( 11.259 2.136 5.629) 12.768 0.741 ( 5.142 1.191 -0.894) 5.353 0.781 ( 2.296 0.758 1.526) 2.859 0.833 ( 2.824 0.031 -2.453) 3.741 0.840 ( 1.400 -0.688 0.035) 1.561 0.899 ( -0.156 0.068 -3.561) 3.565 0.969 ( -1.942 0.026 1.446) 2.421 1.011 ( -2.472 0.594 -0.117) 2.545 1.028 ( -1.932 0.807 -0.878) 2.271 1.044 ( 3.251 0.220 1.871) 3.757 1.087 ( 1.446 -1.314 -0.419) 1.999 1.120 ( -0.121 0.495 -1.123) 1.233 1.151 ( -1.510 -0.808 0.730) 1.861 1.242 ( 0.782 -0.112 -0.620) 1.004 1.256 ( 2.601 -0.820 -0.352) 2.750 1.286 ( 0.161 0.142 -0.773) 0.802 1.327 ( -1.193 0.208 1.137) 1.661 1.375 ( -1.859 -0.555 -0.108) 1.943 1.403 ( -2.679 0.295 -1.277) 2.982 1.500 ( -0.409 -0.591 2.337) 2.445 1.580 ( -1.172 -0.896 -0.864) 1.710 1.614 ( -0.270 -1.607 -1.317) 2.095 1.699 ( -0.621 -0.190 -0.180) 0.674 1.720 ( 1.282 0.073 0.752) 1.488 1.748 ( 1.495 -0.217 2.104) 2.590 1.790 ( 1.180 -0.405 -1.249) 1.765 1.920 ( -1.104 -0.489 0.081) 1.210 1.950 ( -0.816 -0.213 -0.531) 0.997 1.974 ( 0.139 0.238 0.089) 0.290 2.023 ( 1.692 0.173 -0.306) 1.729 2.035 ( -0.183 -0.054 0.054) 0.198 2.047 ( 0.788 -0.253 -0.690) 1.078 2.093 ( -0.418 0.921 0.973) 1.404 2.176 ( -0.162 -0.718 -0.982) 1.227 2.252 ( -2.021 0.347 0.213) 2.061 2.283 ( 1.020 -0.017 1.514) 1.826 2.292 ( 2.661 -0.195 -0.684) 2.754 2.321 ( 1.174 0.124 -0.044) 1.182 2.437 ( -2.494 -0.023 -1.382) 2.851 2.464 ( 0.024 -0.222 0.885) 0.913 4.110 ( -0.468 -0.109 0.256) 0.545 4.114 ( -0.447 -0.123 -0.281) 0.542 4.128 ( -0.458 -0.048 -0.120) 0.476 4.130 ( -0.165 0.099 0.503) 0.539 4.152 ( -0.754 1.952 3.799) 4.337 4.369 ( -0.058 2.086 -7.599) 7.881 4.633 ( -9.491 -4.815 7.381) 12.951 4.725 ( -9.094 -2.632 0.210) 9.469 5.473 ( 4.097 0.116 0.063) 4.099 5.519 ( 5.012 -0.343 0.115) 5.025 5.653 ( 6.029 -0.624 -4.804) 7.734 5.706 ( -0.140 0.439 -0.017) 0.461 5.727 ( 1.898 0.308 -0.613) 2.018 5.772 ( 10.237 -2.693 6.952) 12.664 6.047 ( 8.494 0.673 3.035) 9.045 6.309 ( 5.924 -1.666 -1.535) 6.342 6.402 ( 2.336 1.110 2.090) 3.325 6.452 ( 6.239 -2.651 -4.899) 8.364 6.764 ( 3.426 -9.186 7.921) 12.604 6.781 ( -4.017 -5.516 -8.258) 10.713 7.107 ( -2.652 -1.982 0.680) 3.379 7.140 ( -1.157 -0.246 -0.662) 1.355 7.176 ( -3.569 -2.885 4.013) 6.097 7.344 ( -3.020 -2.376 -1.520) 4.132 7.378 ( -6.435 5.383 -3.193) 8.977 7.453 ( 0.094 1.683 3.315) 3.719 7.584 ( -7.925 3.422 -1.031) 8.694 7.735 ( -3.513 3.313 -2.126) 5.276======================= Grid point 57 (25/40) =======================q-point: ( 0.33 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.521 ( 6.932 2.138 -4.108) 8.337 0.542 ( 6.235 3.167 3.903) 8.009 0.654 ( 4.915 2.752 6.426) 8.545 0.695 ( 3.286 1.702 -5.796) 6.876 0.777 ( -2.969 0.719 -0.519) 3.099 0.801 ( 2.241 -1.060 -0.617) 2.554 0.854 ( 0.326 -1.599 0.872) 1.851 0.869 ( -1.948 0.916 -0.587) 2.232 0.903 ( -0.171 2.169 -0.709) 2.288 0.908 ( 0.964 -0.660 1.580) 1.965 0.936 ( 1.308 1.054 -0.550) 1.768 0.986 ( 1.942 0.321 1.301) 2.360 1.028 ( 5.526 1.394 0.885) 5.768 1.053 ( -2.853 -0.272 -0.161) 2.870 1.100 ( -0.295 -1.727 0.422) 1.802 1.152 ( 4.086 0.199 -0.505) 4.122 1.174 ( 1.075 -1.461 -1.192) 2.171 1.206 ( -0.765 0.919 -0.859) 1.472 1.274 ( -2.912 0.721 1.704) 3.450 1.289 ( -0.468 -1.622 0.303) 1.715 1.333 ( 0.217 -0.078 -1.510) 1.527 1.360 ( 2.321 -0.158 0.093) 2.328 1.414 ( 3.621 0.655 -2.194) 4.284 1.466 ( -2.674 -0.259 0.495) 2.732 1.545 ( -1.784 0.568 0.292) 1.895 1.600 ( -0.670 -0.201 -1.571) 1.719 1.703 ( 1.023 -0.645 0.142) 1.218 1.754 ( 1.157 0.964 0.803) 1.707 1.786 ( 1.684 -0.846 2.204) 2.900 1.809 ( 0.351 -1.654 -0.765) 1.856 1.897 ( -0.151 -0.314 -0.920) 0.983 1.923 ( -2.365 0.343 0.755) 2.506 1.970 ( 0.575 0.628 0.461) 0.968 2.023 ( -0.425 0.037 -0.109) 0.440 2.049 ( 0.167 -0.370 -0.427) 0.590 2.064 ( 0.083 -0.405 -0.611) 0.738 2.121 ( 2.590 0.269 -0.064) 2.605 2.176 ( 0.195 -0.398 -0.010) 0.444 2.211 ( -1.430 0.561 0.317) 1.568 2.313 ( 0.421 0.094 0.661) 0.789 2.317 ( -0.686 -0.247 0.476) 0.871 2.350 ( 2.318 -0.558 -0.811) 2.518 2.389 ( -1.331 0.156 -0.210) 1.356 2.449 ( -1.305 -0.332 -0.270) 1.373 4.101 ( -0.346 -0.321 0.058) 0.476 4.104 ( -0.420 -0.338 -0.009) 0.539 4.118 ( -0.392 0.010 -0.012) 0.392 4.125 ( -0.450 0.115 0.155) 0.490 4.164 ( 1.589 1.901 2.912) 3.823 4.351 ( -0.953 0.928 -5.508) 5.666 4.514 ( -3.198 -1.407 4.151) 5.426 4.587 ( -4.034 -1.196 -0.906) 4.304 5.601 ( 7.496 0.166 0.387) 7.508 5.621 ( 4.174 0.012 1.067) 4.308 5.705 ( 0.989 0.641 -0.247) 1.204 5.719 ( 1.463 0.580 -1.796) 2.388 5.775 ( 1.641 -0.209 -4.225) 4.537 5.878 ( -0.112 -1.373 6.245) 6.395 6.290 ( 8.680 -0.830 1.973) 8.940 6.375 ( 3.671 1.201 3.149) 4.984 6.448 ( 2.759 0.673 2.704) 3.922 6.580 ( 3.239 0.002 -0.382) 3.262 6.688 ( -2.487 -6.408 -9.020) 11.340 6.803 ( -1.214 -4.162 0.684) 4.389 7.041 ( -4.299 -1.467 -3.503) 5.737 7.066 ( -1.260 -2.368 6.032) 6.602 7.117 ( -4.558 -1.475 -0.511) 4.818 7.230 ( -3.301 -1.708 -1.821) 4.139 7.348 ( 0.220 1.977 -0.307) 2.013 7.396 ( -5.729 1.742 -1.066) 6.082 7.478 ( -0.755 2.255 3.787) 4.472 7.644 ( -4.082 -0.009 -2.837) 4.971======================= Grid point 58 (26/40) =======================q-point: (-0.50 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.609 ( -6.236 1.583 2.005) 6.739 0.671 ( 6.356 1.081 -1.316) 6.580 0.684 ( -0.564 1.211 1.709) 2.169 0.721 ( -1.491 1.070 -0.066) 1.837 0.726 ( 0.560 2.070 1.353) 2.536 0.789 ( -1.796 1.325 -1.153) 2.512 0.818 ( 0.080 1.768 -2.711) 3.238 0.844 ( -0.333 1.542 -2.276) 2.769 0.902 ( 2.861 -0.961 2.282) 3.784 0.943 ( 0.416 0.120 -0.465) 0.635 0.975 ( 1.161 0.056 2.247) 2.530 1.001 ( -0.235 0.059 0.202) 0.316 1.045 ( -1.212 -1.406 -0.071) 1.858 1.076 ( 2.516 -1.375 -0.370) 2.891 1.107 ( -0.762 -1.314 1.327) 2.017 1.152 ( -2.103 -2.220 -2.503) 3.952 1.195 ( -0.652 2.334 0.985) 2.616 1.210 ( 0.610 1.199 -0.353) 1.390 1.274 ( 3.156 -0.192 0.263) 3.173 1.292 ( -3.779 1.187 -1.166) 4.129 1.305 ( 0.755 -1.989 2.430) 3.230 1.374 ( -1.565 0.093 -2.851) 3.253 1.431 ( -0.510 1.212 1.026) 1.668 1.475 ( 1.328 -0.056 -2.853) 3.147 1.537 ( 1.575 0.622 1.799) 2.470 1.582 ( -0.813 -0.082 -2.090) 2.244 1.738 ( 1.167 -0.520 0.145) 1.285 1.747 ( -0.888 -0.018 -0.511) 1.025 1.798 ( -0.464 -0.536 2.102) 2.218 1.822 ( 0.374 -1.077 1.004) 1.519 1.877 ( -1.304 1.004 1.032) 1.942 1.920 ( 1.580 -0.682 -1.409) 2.225 1.991 ( 0.976 -0.104 0.742) 1.230 2.008 ( -0.911 -0.057 -0.542) 1.062 2.048 ( -0.226 -0.400 -0.252) 0.524 2.053 ( -0.315 -0.244 -0.501) 0.640 2.156 ( -0.879 0.494 0.317) 1.057 2.170 ( 0.788 0.535 -0.264) 0.988 2.222 ( 1.951 -0.047 1.035) 2.209 2.253 ( -2.427 0.317 -1.758) 3.014 2.361 ( -0.087 -0.447 1.643) 1.705 2.367 ( 1.386 -0.516 0.680) 1.628 2.387 ( 0.487 -0.081 -0.104) 0.504 2.418 ( -1.185 -0.318 -1.587) 2.006 4.096 ( -0.262 -0.418 0.213) 0.538 4.100 ( 0.183 -0.462 -0.081) 0.504 4.114 ( -0.173 0.199 0.289) 0.391 4.118 ( 0.086 0.222 -0.004) 0.238 4.208 ( 1.877 1.134 3.023) 3.734 4.319 ( -1.364 0.934 -5.906) 6.133 4.485 ( -0.170 -0.851 3.606) 3.709 4.543 ( -0.326 -1.072 -0.921) 1.451 5.671 ( -0.134 0.108 1.424) 1.434 5.694 ( 0.873 1.133 0.738) 1.609 5.724 ( 0.173 0.284 -0.623) 0.706 5.756 ( -2.921 -0.126 -1.631) 3.348 5.789 ( -3.579 -0.125 1.806) 4.011 5.844 ( 6.469 -0.000 -1.717) 6.693 6.353 ( 0.692 -1.734 4.256) 4.647 6.422 ( 0.611 0.572 1.367) 1.603 6.533 ( -4.500 -1.327 0.165) 4.694 6.589 ( 3.461 -0.201 4.161) 5.416 6.682 ( -0.052 -0.314 -5.975) 5.984 6.760 ( 0.112 -0.530 -3.430) 3.473 7.001 ( -1.961 -3.318 -1.688) 4.208 7.029 ( -0.114 -2.112 -2.048) 2.944 7.065 ( 1.387 -0.617 6.450) 6.626 7.200 ( 0.186 -3.083 -3.077) 4.359 7.310 ( -1.973 1.410 1.745) 2.988 7.370 ( 1.199 0.785 -1.997) 2.458 7.486 ( 0.998 1.627 4.288) 4.694 7.584 ( -0.815 -1.404 -3.595) 3.945======================= Grid point 59 (27/40) =======================q-point: (-0.33 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.427 ( -8.969 2.916 2.295) 9.706 0.563 ( -7.353 3.708 4.434) 9.353 0.639 ( -4.616 1.216 -3.527) 5.935 0.735 ( -1.669 -0.213 2.829) 3.291 0.781 ( -0.283 0.325 -1.809) 1.859 0.800 ( 1.140 2.285 -1.800) 3.124 0.814 ( 1.039 0.939 1.220) 1.857 0.852 ( 0.038 2.047 0.073) 2.049 0.912 ( -9.410 -0.147 1.321) 9.503 0.932 ( 0.367 -0.743 -0.795) 1.149 0.975 ( 2.209 -0.226 -3.246) 3.933 1.009 ( -0.366 1.921 0.135) 1.960 1.038 ( 1.683 -0.765 0.611) 1.947 1.066 ( -4.117 -0.058 -0.870) 4.208 1.099 ( 1.852 -0.721 0.982) 2.217 1.122 ( 1.961 -0.947 1.130) 2.453 1.164 ( -2.557 0.003 -0.819) 2.685 1.197 ( -0.790 0.445 -0.470) 1.021 1.281 ( -0.601 -0.593 1.877) 2.058 1.299 ( 2.177 -0.145 -0.591) 2.260 1.326 ( -1.410 0.639 -0.519) 1.633 1.353 ( 0.089 -1.201 -1.077) 1.615 1.401 ( -1.723 0.727 0.016) 1.870 1.471 ( 0.725 -0.341 -0.809) 1.139 1.573 ( 1.346 0.066 0.512) 1.441 1.575 ( 0.301 -0.050 -1.854) 1.879 1.690 ( -2.803 -0.965 1.148) 3.179 1.761 ( -0.441 -0.161 0.487) 0.677 1.789 ( -1.516 -0.204 0.904) 1.777 1.817 ( -0.294 -1.346 -0.109) 1.382 1.883 ( 2.021 1.045 -0.396) 2.310 1.944 ( 0.750 -0.523 -0.297) 0.962 1.983 ( -0.791 0.073 -0.163) 0.810 2.016 ( 0.936 0.153 0.283) 0.990 2.042 ( -0.337 -0.445 -0.278) 0.623 2.054 ( -0.137 -0.419 -0.021) 0.441 2.129 ( -1.186 0.383 -0.831) 1.498 2.159 ( -1.536 0.358 1.136) 1.944 2.237 ( 0.590 0.408 -1.501) 1.663 2.279 ( 2.916 0.061 1.968) 3.518 2.331 ( -1.899 -0.361 0.657) 2.042 2.356 ( -1.784 -0.477 -1.035) 2.117 2.405 ( -0.073 -0.133 -1.497) 1.504 2.432 ( 2.459 -0.180 1.046) 2.678 4.095 ( 0.239 -0.132 0.207) 0.343 4.110 ( 0.619 -0.480 0.032) 0.784 4.113 ( 0.152 0.141 0.054) 0.214 4.125 ( 0.379 0.158 0.141) 0.434 4.230 ( -0.271 0.675 3.899) 3.966 4.298 ( 0.400 2.086 -7.219) 7.525 4.513 ( 2.697 -1.097 4.702) 5.531 4.572 ( 3.551 -1.424 -0.612) 3.875 5.607 ( -6.018 -0.609 -0.142) 6.050 5.625 ( -6.712 -0.097 1.355) 6.848 5.677 ( -2.524 1.295 0.293) 2.852 5.715 ( -0.647 0.299 -0.310) 0.777 5.733 ( -0.887 1.256 -0.488) 1.613 5.987 ( 3.493 -3.366 -1.902) 5.210 6.336 ( -4.382 -1.310 1.493) 4.812 6.426 ( -3.391 2.077 0.122) 3.978 6.446 ( 1.360 -1.371 0.363) 1.965 6.481 ( -10.561 -0.839 5.777) 12.067 6.652 ( -4.706 -6.387 -6.002) 9.948 6.813 ( 3.417 -0.672 -0.203) 3.489 7.018 ( 4.687 0.005 -2.704) 5.412 7.084 ( 4.171 -2.311 3.541) 5.939 7.163 ( 6.477 -1.598 1.945) 6.949 7.202 ( 0.246 0.008 -5.121) 5.127 7.298 ( 0.255 -2.175 3.672) 4.275 7.402 ( 2.892 2.183 -0.864) 3.725 7.543 ( 3.793 1.801 2.076) 4.684 7.601 ( 2.546 0.806 -2.839) 3.898======================= Grid point 60 (28/40) =======================q-point: (-0.17 0.14 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.285 ( -3.936 5.123 5.180) 8.281 0.436 ( -5.387 5.973 7.886) 11.265 0.541 ( -4.866 1.483 -3.932) 6.429 0.607 ( -12.677 4.170 5.751) 14.532 0.677 ( -4.141 -0.157 -2.739) 4.967 0.741 ( -2.626 2.369 -0.124) 3.539 0.785 ( -2.626 1.369 -0.272) 2.974 0.820 ( -0.216 -0.307 1.564) 1.608 0.845 ( -2.513 1.365 -2.948) 4.107 0.934 ( 0.099 -0.452 -3.899) 3.926 0.993 ( -1.138 0.035 1.660) 2.013 1.020 ( 1.290 0.358 -2.106) 2.496 1.045 ( 2.926 -0.138 -1.455) 3.271 1.066 ( -0.146 -3.098 0.687) 3.176 1.088 ( -4.790 -0.362 -1.400) 5.004 1.120 ( -0.588 0.583 -1.419) 1.644 1.166 ( 2.438 0.760 0.057) 2.555 1.192 ( -0.387 0.649 2.201) 2.327 1.234 ( -1.527 -0.805 0.680) 1.855 1.278 ( -0.623 0.385 0.319) 0.798 1.351 ( 1.355 -0.676 -0.437) 1.577 1.387 ( -0.120 0.389 -0.154) 0.435 1.390 ( 3.668 0.142 -0.641) 3.726 1.512 ( 1.146 -1.363 1.334) 2.225 1.587 ( 0.798 -0.485 -1.505) 1.771 1.595 ( 0.682 -0.992 -0.013) 1.204 1.657 ( 0.092 -0.618 1.773) 1.879 1.744 ( -1.021 -0.507 0.933) 1.473 1.749 ( -1.756 -0.010 0.672) 1.880 1.796 ( -1.201 -0.576 -1.275) 1.844 1.929 ( 1.398 -0.500 -0.562) 1.587 1.959 ( 0.962 -0.196 -0.477) 1.092 1.974 ( -0.423 0.392 -0.363) 0.681 2.014 ( -1.958 -0.779 0.292) 2.127 2.034 ( -0.038 -0.139 0.212) 0.256 2.041 ( -0.184 0.312 -0.383) 0.527 2.123 ( 0.790 0.546 -0.869) 1.295 2.140 ( -0.407 0.659 1.194) 1.424 2.244 ( 0.092 0.045 0.293) 0.311 2.300 ( -0.800 -0.151 -0.664) 1.051 2.308 ( -1.012 -0.254 0.513) 1.163 2.328 ( -0.817 -0.344 -0.944) 1.295 2.409 ( 1.176 0.394 0.510) 1.341 2.473 ( 1.125 -0.304 0.046) 1.167 4.106 ( 0.646 0.029 0.158) 0.666 4.118 ( 0.291 -0.044 -0.142) 0.327 4.124 ( 0.614 -0.303 0.223) 0.720 4.132 ( 0.268 0.054 0.090) 0.288 4.212 ( -1.721 1.011 5.112) 5.488 4.323 ( 2.512 3.433 -9.599) 10.499 4.629 ( 8.498 -4.021 8.282) 12.529 4.706 ( 9.297 -2.910 0.832) 9.777 5.483 ( -4.433 -0.151 -0.838) 4.514 5.504 ( -4.982 -0.367 1.201) 5.138 5.598 ( -4.822 0.772 0.404) 4.901 5.709 ( 0.081 0.466 -0.099) 0.484 5.719 ( -0.385 0.765 -0.264) 0.896 5.940 ( -10.307 -8.908 -4.985) 14.507 6.152 ( -10.848 -1.716 -5.038) 12.083 6.200 ( -12.991 -1.461 5.531) 14.195 6.387 ( -2.038 1.753 0.200) 2.695 6.471 ( -2.146 0.490 -2.879) 3.624 6.569 ( 1.211 -8.764 9.386) 12.898 6.874 ( 2.120 -2.692 -2.093) 4.015 7.098 ( 1.469 -1.827 -1.331) 2.695 7.163 ( 1.272 -1.224 -0.382) 1.806 7.229 ( 5.177 3.685 2.745) 6.922 7.277 ( 1.184 -2.326 1.934) 3.249 7.328 ( 3.330 -3.752 -1.076) 5.131 7.537 ( 9.805 5.614 -0.015) 11.299 7.598 ( 1.410 2.272 -4.288) 5.053 7.683 ( 4.087 3.135 1.555) 5.381======================= Grid point 61 (29/40) =======================q-point: ( 0.00 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.426 ( 1.942 7.930 2.927) 8.673 0.457 ( 0.027 5.334 5.048) 7.344 0.548 ( -0.158 5.211 -2.619) 5.835 0.624 ( 0.275 2.103 -5.052) 5.479 0.664 ( 0.527 7.420 6.579) 9.930 0.742 ( -0.191 1.197 1.784) 2.157 0.779 ( -1.052 1.221 0.287) 1.637 0.807 ( -0.171 0.532 1.089) 1.224 0.850 ( -2.531 -0.873 -3.378) 4.311 0.867 ( 1.884 0.022 -3.859) 4.294 0.978 ( 1.597 -0.969 1.428) 2.351 1.001 ( -1.344 -1.764 0.397) 2.253 1.014 ( -0.454 -1.870 -1.049) 2.192 1.025 ( -0.333 -2.138 -0.798) 2.306 1.068 ( -0.644 0.712 0.612) 1.139 1.129 ( 1.086 0.873 -3.202) 3.493 1.174 ( -1.132 0.190 0.949) 1.490 1.210 ( 0.998 -0.640 -1.140) 1.645 1.255 ( 1.021 1.097 2.161) 2.629 1.287 ( -0.641 0.440 -0.485) 0.916 1.364 ( -0.758 -0.202 0.715) 1.061 1.376 ( 0.011 -0.036 -0.778) 0.779 1.450 ( 1.047 -1.206 1.124) 1.953 1.471 ( -0.879 -0.520 -0.599) 1.184 1.552 ( -0.238 -2.031 0.033) 2.045 1.567 ( 0.123 -1.756 -1.148) 2.102 1.690 ( 1.343 0.213 2.249) 2.628 1.724 ( -0.148 -0.241 1.661) 1.685 1.735 ( -0.391 0.403 -1.009) 1.155 1.773 ( 0.082 -0.468 -1.832) 1.893 1.922 ( -0.802 -1.189 -0.036) 1.434 1.928 ( 0.879 -1.166 -0.451) 1.528 1.975 ( -0.960 0.403 0.260) 1.073 2.000 ( 1.014 0.455 -1.245) 1.669 2.034 ( 0.280 -0.122 0.525) 0.608 2.046 ( -0.152 0.054 -0.478) 0.505 2.139 ( -1.189 1.117 1.638) 2.311 2.171 ( 0.819 0.188 -0.712) 1.101 2.265 ( 0.789 0.414 0.908) 1.272 2.272 ( -0.720 0.233 0.565) 0.944 2.293 ( -0.977 -0.109 -1.079) 1.460 2.296 ( 0.398 -0.217 -1.205) 1.287 2.448 ( 1.030 0.210 1.103) 1.524 2.469 ( -0.658 -0.387 -0.672) 1.017 4.115 ( 0.118 0.048 0.197) 0.235 4.121 ( -0.114 0.004 -0.213) 0.242 4.128 ( 0.204 -0.230 0.209) 0.372 4.131 ( -0.184 -0.207 -0.108) 0.297 4.230 ( -1.339 3.667 6.401) 7.497 4.440 ( 1.133 4.029 -11.183) 11.940 4.594 ( -0.625 -8.523 9.711) 12.936 4.746 ( 0.657 -6.507 -2.396) 6.965 5.437 ( -0.413 0.146 0.135) 0.458 5.441 ( 0.666 -0.001 -0.124) 0.677 5.547 ( 1.888 -0.177 0.251) 1.913 5.554 ( -2.863 -0.543 -0.246) 2.924 5.724 ( -0.124 0.740 0.346) 0.826 5.732 ( 0.131 0.664 -0.054) 0.679 6.004 ( -1.902 0.195 2.146) 2.874 6.071 ( 2.743 -2.224 -2.460) 4.303 6.400 ( -0.035 2.037 0.865) 2.214 6.427 ( -1.569 0.896 -0.842) 1.994 6.586 ( 3.650 -1.447 8.118) 9.018 6.753 ( -2.042 -6.440 -4.904) 8.349 7.110 ( 1.069 0.173 0.017) 1.083 7.145 ( -1.822 -0.679 -2.083) 2.850 7.203 ( -2.084 -1.673 3.051) 4.056 7.283 ( 0.929 -4.159 -3.123) 5.284 7.461 ( 4.217 5.276 6.767) 9.561 7.615 ( -4.201 3.340 -6.174) 8.181 7.747 ( -1.363 -0.489 1.073) 1.802 7.763 ( 3.279 -0.526 0.010) 3.321======================= Grid point 62 (30/40) =======================q-point: ( 0.17 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.500 ( 4.031 6.359 1.332) 7.646 0.513 ( 3.157 4.522 -1.801) 5.802 0.622 ( 6.028 4.712 3.578) 8.446 0.694 ( 2.062 3.045 -1.464) 3.959 0.712 ( 5.446 2.611 -0.939) 6.112 0.774 ( 2.801 -0.077 2.496) 3.753 0.793 ( 3.013 0.624 4.025) 5.066 0.822 ( 2.512 2.126 -0.051) 3.292 0.834 ( 1.071 -1.329 -1.578) 2.325 0.905 ( 1.712 0.356 -4.086) 4.445 0.970 ( -1.337 -0.162 1.199) 1.803 1.001 ( -0.834 -1.717 -0.797) 2.069 1.032 ( 1.733 -1.365 -0.629) 2.294 1.046 ( 0.271 0.330 -0.448) 0.619 1.074 ( 2.581 0.764 0.785) 2.804 1.133 ( -0.065 0.588 -1.723) 1.821 1.146 ( -1.777 0.414 1.392) 2.295 1.224 ( 1.857 -2.012 -1.234) 3.003 1.253 ( -0.369 0.680 0.327) 0.840 1.284 ( -1.022 0.031 -0.290) 1.063 1.337 ( 0.268 0.663 0.229) 0.751 1.366 ( -2.251 -0.361 0.427) 2.320 1.408 ( -2.099 0.190 -0.571) 2.184 1.480 ( 0.009 -1.535 0.969) 1.816 1.560 ( 0.483 -0.975 -0.470) 1.186 1.580 ( 0.991 -1.670 -0.837) 2.115 1.700 ( -0.815 0.143 0.992) 1.292 1.714 ( 0.678 -0.472 -0.045) 0.827 1.744 ( 0.891 -0.090 0.742) 1.163 1.779 ( 0.527 -0.747 -1.066) 1.405 1.911 ( -0.428 -0.247 0.038) 0.496 1.954 ( -0.496 0.241 -0.151) 0.572 1.968 ( 1.395 -0.552 0.096) 1.503 2.021 ( 0.714 -0.513 -0.788) 1.180 2.035 ( -0.033 0.277 0.170) 0.327 2.047 ( 0.386 0.140 -0.933) 1.019 2.114 ( -0.862 1.047 1.012) 1.692 2.160 ( -0.834 -0.814 0.259) 1.194 2.263 ( -1.344 0.815 -0.429) 1.630 2.283 ( 0.735 0.036 1.082) 1.309 2.292 ( 2.262 0.119 -0.592) 2.341 2.321 ( 1.069 -0.182 -0.275) 1.118 2.437 ( -2.176 0.024 -0.941) 2.371 2.457 ( -0.308 -0.437 0.696) 0.877 4.109 ( -0.618 -0.038 0.133) 0.633 4.112 ( -0.627 -0.117 -0.192) 0.666 4.125 ( -0.345 -0.135 -0.152) 0.400 4.129 ( -0.124 -0.198 0.219) 0.320 4.211 ( -0.808 3.913 5.134) 6.506 4.417 ( -1.836 2.304 -8.077) 8.597 4.535 ( -3.924 -4.572 6.629) 8.958 4.659 ( -6.046 -3.772 -2.012) 7.405 5.478 ( 4.304 0.414 0.027) 4.324 5.510 ( 5.027 -0.534 0.063) 5.056 5.644 ( 6.681 -0.186 -2.975) 7.316 5.705 ( 7.604 -2.227 2.944) 8.453 5.721 ( 0.935 0.742 0.670) 1.369 5.746 ( 2.369 0.166 0.335) 2.398 6.064 ( 7.687 1.072 1.025) 7.829 6.239 ( 11.409 -5.035 -2.934) 12.811 6.415 ( 1.434 0.058 0.800) 1.643 6.433 ( 2.184 1.382 1.308) 2.897 6.656 ( 1.327 -2.766 5.548) 6.340 6.682 ( -2.695 -4.450 -5.150) 7.320 7.074 ( -4.060 -1.260 -2.086) 4.735 7.126 ( -0.741 -1.829 1.604) 2.543 7.134 ( -4.549 -0.548 3.510) 5.772 7.279 ( -1.283 -3.910 -1.990) 4.571 7.472 ( -7.465 4.710 -5.437) 10.366 7.516 ( 0.477 3.955 5.936) 7.149 7.639 ( -7.660 1.744 -0.854) 7.902 7.742 ( -4.678 -1.960 -1.038) 5.177======================= Grid point 63 (31/40) =======================q-point: ( 0.33 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.583 ( 5.139 3.991 -4.034) 7.655 0.616 ( 5.416 4.227 2.538) 7.324 0.716 ( 2.602 3.025 5.169) 6.530 0.731 ( 2.027 1.744 -2.389) 3.586 0.786 ( 1.634 -0.550 -0.775) 1.890 0.802 ( -2.391 1.578 0.219) 2.873 0.817 ( 1.758 -1.336 1.646) 2.754 0.888 ( 1.758 0.305 0.571) 1.874 0.901 ( -0.228 -0.197 0.996) 1.041 0.946 ( 1.394 1.728 -1.087) 2.472 0.950 ( 0.824 0.649 -1.297) 1.668 0.983 ( -0.682 -0.631 -0.116) 0.937 1.038 ( -0.510 -0.170 -1.235) 1.347 1.068 ( 4.084 0.671 1.351) 4.353 1.072 ( -2.792 -0.111 0.386) 2.821 1.139 ( -1.301 -1.681 -1.347) 2.516 1.157 ( 3.507 0.204 0.154) 3.516 1.227 ( -0.795 0.240 -0.254) 0.868 1.260 ( 1.080 -0.428 0.737) 1.376 1.296 ( -2.689 1.282 0.878) 3.106 1.328 ( 2.075 -0.384 -1.146) 2.401 1.352 ( 2.309 -0.437 -0.080) 2.351 1.426 ( 2.956 0.509 -1.353) 3.291 1.458 ( -1.775 -0.537 -0.514) 1.924 1.556 ( -0.682 0.521 0.307) 0.912 1.593 ( -0.054 -0.469 -1.225) 1.313 1.699 ( 1.266 0.237 0.445) 1.363 1.757 ( 2.770 -1.397 1.214) 3.331 1.766 ( 0.762 -0.371 0.857) 1.206 1.781 ( -0.495 -1.057 -0.087) 1.170 1.895 ( -0.638 0.238 -0.549) 0.874 1.932 ( -1.809 0.386 -0.121) 1.854 1.981 ( 0.297 0.389 0.501) 0.700 2.020 ( -0.491 -0.441 -0.347) 0.746 2.038 ( -0.029 -0.517 -0.513) 0.729 2.052 ( -0.105 -0.702 -0.737) 1.023 2.130 ( 2.234 0.627 0.042) 2.321 2.164 ( 1.074 -0.629 0.105) 1.249 2.231 ( -1.487 1.430 0.414) 2.104 2.307 ( 0.034 -0.736 0.863) 1.135 2.317 ( -0.101 0.329 -0.313) 0.465 2.340 ( 1.967 -0.432 -0.522) 2.080 2.392 ( -1.585 0.245 -0.168) 1.613 2.438 ( -1.399 -0.791 -0.178) 1.617 4.096 ( -0.509 -0.205 0.036) 0.550 4.098 ( -0.571 -0.268 -0.148) 0.648 4.118 ( -0.237 -0.010 -0.006) 0.237 4.124 ( -0.309 -0.157 0.136) 0.372 4.214 ( 0.702 3.205 3.391) 4.718 4.370 ( -1.706 0.649 -5.061) 5.380 4.479 ( -1.899 -1.727 3.494) 4.336 4.555 ( -3.385 -1.997 -1.316) 4.145 5.606 ( 7.329 0.311 0.079) 7.336 5.622 ( 4.880 -0.007 1.147) 5.013 5.720 ( 0.563 0.798 0.725) 1.216 5.729 ( 2.290 0.340 -2.510) 3.414 5.777 ( 1.522 0.542 -1.584) 2.263 5.846 ( 1.700 -1.747 3.132) 3.968 6.280 ( 8.275 -0.072 0.675) 8.303 6.382 ( 3.306 -0.747 1.899) 3.885 6.466 ( 1.278 0.876 2.308) 2.780 6.549 ( 9.145 -4.372 -3.790) 10.822 6.600 ( -1.835 -1.009 -4.459) 4.926 6.709 ( 1.039 -4.276 4.918) 6.600 6.982 ( -3.710 -1.844 -1.264) 4.332 7.047 ( -3.233 -0.619 0.878) 3.407 7.071 ( -4.190 -3.270 2.403) 5.833 7.206 ( -5.376 -2.209 -2.033) 6.158 7.370 ( -1.491 2.581 -3.162) 4.345 7.472 ( -5.350 3.974 -0.844) 6.718 7.521 ( -1.423 2.006 3.808) 4.533 7.617 ( -5.855 -2.592 -1.587) 6.597======================= Grid point 64 (32/40) =======================q-point: (-0.50 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.652 ( -5.208 2.608 1.582) 6.035 0.695 ( 2.394 1.430 0.526) 2.838 0.713 ( 0.059 1.481 -0.844) 1.706 0.751 ( -0.250 1.753 -1.546) 2.351 0.781 ( 3.667 2.843 2.275) 5.168 0.817 ( -1.896 1.234 1.081) 2.507 0.840 ( -2.055 0.495 -1.542) 2.616 0.864 ( 2.004 0.171 -0.995) 2.244 0.900 ( 2.121 1.175 1.731) 2.979 0.947 ( -1.569 0.491 -0.964) 1.906 0.977 ( -0.114 0.174 0.971) 0.993 1.001 ( 2.019 -0.328 1.734) 2.682 1.016 ( -0.170 -1.243 -1.077) 1.654 1.046 ( -0.155 -1.871 -1.283) 2.274 1.096 ( -0.735 -0.212 -0.386) 0.857 1.114 ( -0.887 -1.020 -1.065) 1.722 1.227 ( -2.086 0.708 0.262) 2.218 1.234 ( 2.674 0.640 -0.254) 2.761 1.256 ( 3.357 -0.601 2.576) 4.274 1.290 ( 0.306 0.283 2.659) 2.692 1.320 ( -3.873 1.306 -2.435) 4.758 1.371 ( -0.676 -0.219 -4.055) 4.117 1.445 ( -0.318 0.311 0.881) 0.987 1.475 ( 0.888 -0.096 -1.632) 1.860 1.550 ( 0.740 0.700 1.304) 1.655 1.580 ( -0.628 -0.119 -1.265) 1.417 1.728 ( -1.959 -0.382 1.094) 2.276 1.752 ( 1.837 0.418 -0.431) 1.933 1.779 ( -0.805 -1.180 2.033) 2.485 1.804 ( 0.777 -0.817 0.768) 1.364 1.893 ( -0.857 0.604 -0.568) 1.193 1.907 ( 1.495 -0.559 -1.158) 1.972 1.990 ( 0.218 -0.010 0.679) 0.714 2.006 ( -0.546 -0.162 -0.522) 0.772 2.037 ( 0.064 -0.730 -0.274) 0.782 2.042 ( -0.536 -0.821 -0.791) 1.260 2.169 ( -0.173 0.644 0.031) 0.668 2.179 ( 0.477 0.297 -0.526) 0.769 2.228 ( 1.679 0.760 1.396) 2.312 2.261 ( -1.823 0.442 -1.237) 2.247 2.354 ( -0.696 -0.266 0.872) 1.147 2.357 ( 1.348 -0.416 0.512) 1.501 2.382 ( 0.618 -0.412 0.272) 0.791 2.407 ( -1.008 -0.821 -1.286) 1.828 4.089 ( -0.133 -0.246 0.072) 0.288 4.093 ( 0.120 -0.324 -0.180) 0.390 4.116 ( -0.104 0.016 0.233) 0.255 4.120 ( 0.049 -0.071 -0.019) 0.088 4.240 ( 1.136 2.102 2.976) 3.816 4.339 ( -0.689 0.805 -4.992) 5.103 4.462 ( -0.103 -1.315 3.122) 3.390 4.515 ( -0.356 -1.658 -0.907) 1.923 5.678 ( -0.423 0.604 1.733) 1.883 5.712 ( 1.046 0.280 0.133) 1.091 5.731 ( -0.226 0.543 1.356) 1.478 5.748 ( -3.047 -0.253 -0.103) 3.060 5.801 ( -0.067 1.022 -0.579) 1.177 5.841 ( 3.393 -0.303 -2.539) 4.248 6.328 ( 0.130 -0.806 2.003) 2.163 6.396 ( -0.797 -2.683 -2.752) 3.925 6.530 ( -0.831 0.890 4.397) 4.563 6.589 ( -1.117 0.211 3.559) 3.736 6.674 ( 1.521 -0.852 -3.375) 3.799 6.726 ( 2.129 -2.672 -1.335) 3.668 6.939 ( -0.620 -1.930 1.657) 2.619 6.975 ( -0.733 -2.438 -1.378) 2.894 7.056 ( 1.280 -1.495 0.152) 1.973 7.110 ( -1.173 -5.217 -1.681) 5.605 7.363 ( -0.824 3.502 0.217) 3.604 7.402 ( -0.290 2.679 -2.246) 3.508 7.511 ( 0.338 0.547 2.440) 2.523 7.551 ( 0.321 -2.027 -0.982) 2.275======================= Grid point 65 (33/40) =======================q-point: (-0.33 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.513 ( -6.371 5.464 1.157) 8.472 0.643 ( -3.846 3.879 3.482) 6.478 0.676 ( -4.324 2.532 -2.518) 5.608 0.740 ( -2.927 0.837 2.759) 4.108 0.790 ( 0.771 0.680 -0.747) 1.270 0.827 ( -0.086 0.529 -0.252) 0.592 0.844 ( 0.222 1.307 -0.480) 1.410 0.890 ( -1.525 1.296 0.095) 2.003 0.911 ( -2.917 0.509 1.021) 3.132 0.929 ( 0.495 -0.035 -0.372) 0.620 0.967 ( 0.117 -0.467 -1.884) 1.944 1.000 ( -0.014 -2.725 -1.287) 3.013 1.030 ( -1.255 0.162 0.075) 1.267 1.052 ( -0.799 -0.740 -0.158) 1.101 1.101 ( 1.785 -0.647 0.001) 1.899 1.107 ( 2.072 0.484 0.949) 2.330 1.172 ( -2.571 0.974 -1.330) 3.053 1.228 ( -2.474 2.492 -0.238) 3.519 1.277 ( -1.344 0.153 2.417) 2.770 1.283 ( 0.562 -1.439 -1.093) 1.892 1.330 ( 0.997 -0.067 1.166) 1.536 1.347 ( 0.499 0.301 -2.516) 2.583 1.411 ( -1.681 0.463 0.240) 1.760 1.460 ( -0.632 -0.739 -0.822) 1.273 1.570 ( 0.442 -0.249 -0.428) 0.664 1.576 ( 0.122 -0.041 -0.391) 0.412 1.675 ( -2.269 -0.411 1.783) 2.915 1.746 ( -1.734 -1.546 1.311) 2.668 1.782 ( -1.031 -0.338 -0.296) 1.125 1.795 ( -0.215 -0.738 -0.012) 0.769 1.904 ( 1.572 1.037 -1.324) 2.302 1.935 ( 0.915 -0.309 -0.088) 0.969 1.983 ( -0.535 -0.151 0.463) 0.724 2.010 ( 0.387 -0.885 0.295) 1.010 2.035 ( 0.186 -0.146 -0.583) 0.629 2.043 ( 0.145 -0.595 -0.097) 0.620 2.144 ( -1.144 0.970 -0.846) 1.722 2.166 ( -1.368 0.300 0.220) 1.418 2.250 ( 0.270 0.930 -1.070) 1.443 2.282 ( 2.562 0.241 1.600) 3.030 2.324 ( -1.637 -0.312 0.634) 1.782 2.343 ( -1.702 -0.819 -0.924) 2.102 2.402 ( 0.649 -0.092 -0.982) 1.180 2.426 ( 2.189 -0.524 0.789) 2.385 4.093 ( 0.466 -0.086 0.072) 0.479 4.101 ( 0.631 -0.374 -0.140) 0.747 4.115 ( 0.122 0.091 0.107) 0.187 4.125 ( 0.327 -0.159 0.096) 0.376 4.255 ( -0.105 1.878 3.916) 4.344 4.341 ( 1.669 1.907 -6.344) 6.831 4.482 ( 1.693 -1.851 4.048) 4.762 4.540 ( 2.985 -1.770 -1.096) 3.639 5.600 ( -6.155 -0.053 0.175) 6.158 5.620 ( -6.483 -0.342 1.684) 6.707 5.704 ( -2.286 1.319 -1.097) 2.858 5.725 ( -0.433 0.618 0.493) 0.901 5.764 ( -1.799 1.792 -0.280) 2.555 5.912 ( -0.357 -3.897 -1.383) 4.151 6.310 ( -5.199 -1.357 0.923) 5.452 6.384 ( -2.711 -4.177 -1.689) 5.258 6.458 ( -6.958 -0.283 4.040) 8.050 6.469 ( -2.814 1.086 1.344) 3.303 6.592 ( -6.531 -0.037 -2.278) 6.917 6.766 ( 0.605 -4.081 -1.145) 4.282 6.997 ( 4.748 -1.042 0.684) 4.909 7.039 ( 5.239 -1.535 0.291) 5.467 7.123 ( 6.614 -2.639 -1.048) 7.198 7.161 ( 3.484 -3.804 0.308) 5.167 7.322 ( -1.030 4.025 -0.337) 4.168 7.461 ( 4.389 3.480 0.299) 5.609 7.571 ( 5.326 0.031 1.986) 5.684 7.596 ( 3.340 -0.578 -2.268) 4.078======================= Grid point 66 (34/40) =======================q-point: (-0.17 0.29 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.419 ( -2.222 7.800 1.927) 8.336 0.561 ( -5.614 6.344 5.332) 10.010 0.589 ( -3.515 3.625 -2.893) 5.819 0.676 ( -3.377 0.629 0.131) 3.438 0.712 ( -6.654 5.373 2.968) 9.053 0.784 ( -3.053 1.192 0.189) 3.283 0.818 ( -2.519 1.626 -0.225) 3.006 0.823 ( -1.751 1.104 1.108) 2.348 0.852 ( -0.516 -0.996 -2.184) 2.456 0.916 ( -2.379 -1.585 -3.916) 4.849 0.981 ( -0.681 -1.484 1.047) 1.939 1.007 ( 0.971 -2.381 0.562) 2.632 1.015 ( -0.128 -1.158 -1.312) 1.754 1.042 ( 0.417 -0.360 -0.293) 0.624 1.094 ( -3.003 1.396 -0.561) 3.359 1.139 ( -0.862 1.080 -1.881) 2.334 1.165 ( 2.631 -0.512 -0.316) 2.699 1.207 ( -3.069 -0.178 -0.202) 3.080 1.225 ( 1.354 0.810 2.025) 2.567 1.282 ( 0.798 -0.107 0.079) 0.809 1.350 ( 1.004 0.533 -0.629) 1.299 1.387 ( 1.600 -0.285 -1.214) 2.029 1.396 ( 0.949 0.455 0.624) 1.223 1.480 ( 0.925 -1.720 1.008) 2.198 1.568 ( -0.305 -1.387 -1.332) 1.947 1.571 ( -0.683 -1.259 -0.046) 1.433 1.657 ( 0.668 0.658 2.146) 2.342 1.726 ( -0.338 -1.212 1.132) 1.692 1.750 ( -1.160 0.147 -0.366) 1.226 1.783 ( -0.834 -0.795 -0.974) 1.509 1.919 ( -0.011 -0.439 -0.411) 0.601 1.953 ( -0.232 -0.779 0.183) 0.833 1.972 ( 0.000 -0.145 -0.642) 0.658 2.005 ( -0.577 -0.295 0.451) 0.790 2.031 ( -0.460 0.228 -0.025) 0.513 2.048 ( 0.230 0.198 -0.590) 0.664 2.141 ( 0.989 1.004 -0.556) 1.515 2.152 ( -0.036 0.519 0.710) 0.880 2.251 ( 0.051 0.757 0.130) 0.770 2.295 ( -1.018 -0.259 -0.189) 1.067 2.304 ( -0.908 -0.230 0.027) 0.937 2.318 ( -0.596 -0.676 -0.649) 1.111 2.420 ( 1.299 0.646 0.283) 1.478 2.464 ( 1.166 -0.600 0.066) 1.313 4.106 ( 0.647 0.005 0.118) 0.658 4.115 ( 0.617 -0.263 -0.163) 0.690 4.121 ( 0.351 0.020 0.146) 0.380 4.131 ( 0.200 -0.173 -0.001) 0.264 4.248 ( -0.938 2.699 5.659) 6.339 4.393 ( 3.646 3.229 -9.447) 10.628 4.540 ( 3.187 -4.460 7.140) 9.002 4.642 ( 6.584 -3.426 -1.657) 7.605 5.482 ( -4.310 0.100 -0.373) 4.327 5.498 ( -4.846 -0.237 0.871) 4.929 5.615 ( -5.687 0.991 -0.237) 5.778 5.722 ( 0.116 0.637 0.313) 0.719 5.736 ( -0.681 0.779 0.089) 1.039 5.781 ( -12.289 -6.276 -1.308) 13.861 6.119 ( -8.913 -1.398 -1.714) 9.183 6.160 ( -10.686 -2.366 0.881) 10.980 6.427 ( -1.591 2.188 -0.557) 2.762 6.478 ( -3.387 0.797 0.721) 3.554 6.500 ( 3.224 -0.395 5.263) 6.185 6.770 ( 0.224 -7.247 -1.793) 7.468 7.078 ( 2.517 0.309 -2.164) 3.334 7.139 ( 3.035 -1.054 -0.094) 3.215 7.212 ( 1.136 -2.528 2.614) 3.810 7.246 ( 3.449 -3.497 -3.193) 5.858 7.353 ( 4.120 5.692 3.519) 7.859 7.606 ( 9.078 1.274 0.955) 9.216 7.646 ( 1.557 2.220 -4.213) 5.010 7.703 ( 5.252 -0.401 1.940) 5.613======================= Grid point 67 (35/40) =======================q-point: ( 0.00 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.550 ( 0.249 3.822 1.637) 4.165 0.561 ( 0.949 4.355 -0.180) 4.461 0.626 ( -0.585 2.860 0.279) 2.933 0.678 ( -0.144 3.388 -3.292) 4.726 0.698 ( 0.126 -2.285 2.778) 3.599 0.773 ( -1.006 -4.526 -2.784) 5.408 0.808 ( -0.118 3.676 4.358) 5.702 0.816 ( -1.265 1.955 1.447) 2.742 0.846 ( 1.121 2.867 -0.353) 3.098 0.887 ( 1.073 -0.009 -0.958) 1.438 0.949 ( 0.659 -2.234 1.615) 2.835 0.955 ( -0.023 -2.779 0.731) 2.873 0.974 ( -0.174 -0.261 -0.157) 0.351 0.990 ( -0.729 -1.503 -0.946) 1.920 1.099 ( -0.498 2.099 -1.839) 2.835 1.133 ( 0.355 -0.891 -4.323) 4.428 1.181 ( -0.565 0.518 0.794) 1.104 1.193 ( 0.222 -0.738 0.153) 0.785 1.274 ( 0.903 0.703 1.435) 1.836 1.285 ( -0.269 -0.497 0.590) 0.817 1.367 ( 0.205 0.573 0.554) 0.823 1.378 ( -0.489 -0.119 -0.428) 0.660 1.434 ( 0.004 0.106 -0.054) 0.119 1.454 ( -1.065 -1.315 -1.463) 2.237 1.531 ( 0.195 -0.126 0.606) 0.649 1.541 ( 0.246 -0.996 -0.127) 1.033 1.699 ( 0.546 0.706 1.609) 1.840 1.714 ( 0.162 -0.710 1.292) 1.483 1.746 ( -0.098 0.683 -1.379) 1.542 1.760 ( 0.110 -0.766 -1.669) 1.840 1.906 ( -0.155 -0.394 -0.191) 0.464 1.909 ( 0.555 -0.670 -0.425) 0.968 1.988 ( -0.236 0.776 0.452) 0.928 2.001 ( 0.248 -0.446 -0.234) 0.562 2.037 ( 0.091 0.369 -0.010) 0.380 2.044 ( 0.025 -0.289 -0.439) 0.526 2.158 ( -0.895 0.769 1.181) 1.670 2.169 ( -0.280 -0.371 0.447) 0.645 2.275 ( 0.125 0.471 -0.061) 0.491 2.281 ( -0.171 0.614 0.230) 0.678 2.285 ( 0.529 -0.478 -0.760) 1.042 2.292 ( -0.092 -0.362 -0.600) 0.707 2.453 ( 0.354 0.338 0.392) 0.627 2.461 ( -0.260 -0.449 -0.245) 0.574 4.117 ( 0.116 0.146 0.091) 0.207 4.120 ( 0.006 -0.116 -0.060) 0.131 4.125 ( 0.037 -0.011 -0.031) 0.049 4.127 ( -0.143 -0.193 -0.178) 0.299 4.317 ( -0.805 5.213 6.953) 8.727 4.428 ( -0.324 -5.907 4.898) 7.680 4.547 ( 0.462 3.922 -5.849) 7.057 4.636 ( 0.620 -5.038 -5.717) 7.645 5.442 ( -0.134 0.211 0.057) 0.257 5.443 ( 0.274 0.088 -0.020) 0.289 5.543 ( 0.608 -0.075 -0.002) 0.613 5.546 ( -0.716 -0.320 -0.164) 0.801 5.737 ( -0.115 0.470 0.513) 0.705 5.740 ( 0.000 0.131 0.337) 0.362 6.013 ( -0.374 0.779 -0.072) 0.868 6.035 ( 0.857 -1.489 -1.586) 2.338 6.438 ( -0.691 1.595 -0.255) 1.757 6.447 ( -1.475 0.721 -0.965) 1.904 6.580 ( 2.484 1.053 4.691) 5.412 6.639 ( 0.116 -4.865 0.200) 4.871 7.118 ( -0.675 0.584 -0.997) 1.339 7.131 ( -1.913 -0.706 -1.525) 2.546 7.188 ( -0.456 0.170 0.432) 0.650 7.215 ( 0.555 -2.610 -1.491) 3.057 7.570 ( 3.043 5.668 4.955) 8.120 7.657 ( -0.526 -1.390 -0.402) 1.540 7.710 ( -0.055 -0.083 -0.456) 0.467 7.744 ( -0.780 -1.803 -1.383) 2.403======================= Grid point 68 (36/40) =======================q-point: ( 0.17 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.599 ( 2.933 4.006 -1.175) 5.102 0.619 ( 2.851 4.634 -0.511) 5.465 0.676 ( 4.344 0.232 0.698) 4.406 0.716 ( 2.662 -0.893 2.920) 4.051 0.758 ( 3.182 1.382 0.374) 3.489 0.775 ( 1.731 -0.748 3.560) 4.029 0.790 ( 1.016 1.765 -1.455) 2.502 0.821 ( 2.005 -0.437 0.488) 2.109 0.879 ( 1.849 2.487 -0.507) 3.140 0.908 ( 1.513 0.014 -2.665) 3.065 0.948 ( -0.112 -2.097 1.161) 2.400 0.957 ( -0.008 -1.607 0.531) 1.692 1.023 ( 2.440 0.388 -1.780) 3.045 1.038 ( 2.161 -0.927 -1.273) 2.674 1.106 ( 2.354 2.139 0.388) 3.205 1.136 ( 0.944 -0.465 -0.860) 1.359 1.158 ( -1.884 0.532 0.133) 1.962 1.179 ( -0.884 -2.142 0.079) 2.319 1.273 ( 0.056 1.139 0.565) 1.273 1.287 ( -0.684 -0.135 -0.026) 0.697 1.351 ( -0.905 0.751 0.170) 1.188 1.362 ( -1.538 -0.247 0.386) 1.605 1.415 ( -0.894 0.774 -0.238) 1.206 1.443 ( 0.248 -1.998 -0.029) 2.014 1.548 ( 1.293 -0.154 -0.330) 1.343 1.555 ( 1.258 -0.843 -0.542) 1.608 1.702 ( -0.241 0.156 1.432) 1.460 1.707 ( -0.335 -0.295 0.197) 0.488 1.748 ( 0.377 0.501 -0.596) 0.865 1.762 ( 0.205 -0.924 -1.040) 1.406 1.916 ( 0.551 0.726 0.017) 0.911 1.937 ( 1.185 -1.337 -0.104) 1.790 1.979 ( -0.091 1.148 -0.066) 1.154 2.003 ( 0.019 -1.211 -0.294) 1.246 2.044 ( 0.309 0.482 -0.368) 0.681 2.049 ( 0.187 -0.017 -0.784) 0.806 2.131 ( -1.038 0.778 1.082) 1.689 2.145 ( -1.059 -0.729 0.972) 1.612 2.278 ( -0.321 0.488 -0.639) 0.866 2.283 ( 0.401 -0.117 0.168) 0.450 2.299 ( 1.416 0.682 -0.175) 1.581 2.313 ( 1.041 -0.628 -0.256) 1.242 2.440 ( -1.630 0.264 -0.320) 1.682 2.448 ( -0.911 -0.507 0.300) 1.085 4.109 ( -0.726 0.035 -0.046) 0.729 4.110 ( -0.738 -0.068 -0.154) 0.757 4.123 ( -0.221 -0.025 -0.079) 0.236 4.125 ( -0.151 -0.170 0.106) 0.251 4.298 ( -1.303 4.937 5.395) 7.428 4.395 ( -2.510 -4.551 2.826) 5.916 4.519 ( -2.110 2.809 -3.550) 4.994 4.586 ( -3.717 -3.736 -4.189) 6.732 5.488 ( 4.488 0.596 0.020) 4.527 5.500 ( 4.766 -0.549 0.053) 4.798 5.648 ( 7.210 0.580 -1.179) 7.329 5.668 ( 8.032 -1.485 0.697) 8.198 5.737 ( 0.635 0.778 0.826) 1.301 5.747 ( 1.113 -0.227 0.645) 1.306 6.093 ( 7.945 2.067 -0.873) 8.256 6.149 ( 9.701 -3.814 -2.158) 10.645 6.434 ( 0.302 1.485 1.682) 2.264 6.452 ( 1.238 0.090 1.360) 1.841 6.620 ( -0.050 -1.219 0.026) 1.220 6.621 ( -0.212 -1.578 -0.266) 1.614 7.063 ( -4.104 0.274 -0.058) 4.113 7.085 ( -2.784 -1.867 2.018) 3.912 7.151 ( -3.062 1.986 0.144) 3.652 7.206 ( -1.493 -3.479 -1.175) 3.963 7.560 ( -6.509 3.966 -3.738) 8.489 7.585 ( -2.009 2.393 3.243) 4.503 7.648 ( -5.629 -0.242 -0.457) 5.653 7.684 ( -4.581 -3.408 0.375) 5.722======================= Grid point 69 (37/40) =======================q-point: ( 0.33 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.660 ( 3.472 3.551 -1.986) 5.349 0.689 ( 3.256 2.139 0.312) 3.908 0.740 ( 1.897 0.276 -0.338) 1.946 0.761 ( -0.574 -0.102 2.014) 2.097 0.777 ( 0.639 0.721 2.989) 3.140 0.794 ( 3.984 -1.242 1.822) 4.554 0.841 ( -0.521 1.770 -0.836) 2.026 0.878 ( 0.071 -1.907 -0.393) 1.948 0.907 ( 1.232 2.057 0.135) 2.402 0.948 ( 0.417 -1.268 0.305) 1.369 0.967 ( 1.673 0.444 -0.414) 1.780 0.974 ( 1.904 -0.339 -2.020) 2.796 1.041 ( 0.377 1.150 -1.411) 1.859 1.068 ( 1.581 -1.167 -1.343) 2.380 1.081 ( -3.209 1.278 0.877) 3.563 1.111 ( -2.632 -1.486 0.334) 3.041 1.170 ( 2.190 1.356 1.054) 2.783 1.202 ( 1.297 -1.791 1.003) 2.428 1.283 ( 0.324 1.735 -0.119) 1.769 1.311 ( -0.695 -0.880 0.081) 1.125 1.326 ( 1.936 1.066 -0.155) 2.215 1.344 ( 1.138 -0.576 0.020) 1.276 1.435 ( 2.079 0.492 -1.177) 2.439 1.446 ( 0.120 -0.669 -0.990) 1.201 1.566 ( 0.220 0.625 -0.224) 0.699 1.581 ( 0.513 -0.792 -0.903) 1.306 1.709 ( 1.583 0.794 0.925) 1.998 1.728 ( 1.949 -1.210 1.531) 2.758 1.760 ( 0.855 -0.134 0.001) 0.865 1.765 ( 0.070 -0.589 -0.120) 0.605 1.909 ( -1.081 1.105 -0.201) 1.559 1.930 ( -1.611 -0.750 -0.251) 1.795 1.988 ( 0.544 0.580 -0.123) 0.805 2.005 ( 0.087 -0.964 -0.601) 1.139 2.035 ( -0.835 0.099 -0.456) 0.956 2.040 ( -0.734 -0.455 -0.618) 1.062 2.143 ( 1.868 0.616 0.250) 1.982 2.154 ( 1.511 -0.506 0.332) 1.628 2.261 ( -1.134 1.510 0.327) 1.917 2.288 ( -0.633 -1.247 0.404) 1.456 2.326 ( 0.996 0.455 -0.203) 1.114 2.333 ( 1.479 -0.346 -0.314) 1.552 2.401 ( -1.812 0.726 -0.138) 1.957 2.420 ( -1.649 -1.078 -0.130) 1.974 4.094 ( -0.597 -0.030 -0.088) 0.604 4.094 ( -0.612 -0.100 -0.187) 0.647 4.118 ( -0.216 0.035 0.033) 0.222 4.120 ( -0.233 -0.192 0.080) 0.312 4.283 ( -0.416 3.793 3.101) 4.917 4.351 ( -1.569 -2.764 0.293) 3.192 4.473 ( -1.728 1.309 -0.830) 2.321 4.512 ( -2.589 -2.326 -2.111) 4.071 5.613 ( 6.697 0.394 0.293) 6.714 5.619 ( 5.883 -0.257 0.860) 5.951 5.732 ( 0.867 0.379 0.182) 0.964 5.734 ( 1.776 0.162 -1.412) 2.275 5.793 ( 2.233 0.965 -0.043) 2.433 5.815 ( 2.621 -1.389 0.947) 3.114 6.295 ( 7.660 1.779 -1.185) 7.953 6.345 ( 4.639 -2.870 -1.858) 5.763 6.472 ( 2.225 -0.140 2.029) 3.014 6.481 ( 5.589 -1.656 0.954) 5.907 6.610 ( 1.304 1.461 -0.644) 2.061 6.648 ( 1.594 -2.361 2.422) 3.739 6.971 ( -3.995 0.610 0.357) 4.057 7.006 ( -4.577 -2.824 1.667) 5.631 7.069 ( -4.370 2.653 -0.632) 5.151 7.138 ( -4.903 -4.061 -2.123) 6.711 7.445 ( -3.046 4.346 -2.700) 5.954 7.511 ( -3.393 -1.065 -1.625) 3.910 7.551 ( -3.434 0.955 2.720) 4.483 7.565 ( -6.040 -1.591 0.569) 6.272======================= Grid point 70 (38/40) =======================q-point: (-0.50 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.698 ( -3.190 1.741 1.543) 3.949 0.713 ( -1.265 0.126 1.870) 2.262 0.744 ( 2.244 1.724 -1.789) 3.348 0.767 ( 0.944 -0.344 -2.012) 2.249 0.819 ( 1.166 1.092 1.184) 1.988 0.831 ( -1.152 -0.087 1.318) 1.753 0.855 ( 1.654 1.273 -0.256) 2.103 0.867 ( 0.537 0.078 0.105) 0.552 0.929 ( 1.299 1.522 0.944) 2.213 0.953 ( -0.889 0.126 -1.919) 2.119 0.975 ( 0.306 -1.204 1.978) 2.335 0.989 ( -3.375 -1.254 -1.056) 3.753 0.999 ( 0.587 0.727 -0.268) 0.973 1.019 ( -0.296 -0.765 -0.053) 0.822 1.094 ( 0.904 0.394 0.072) 0.989 1.107 ( 0.009 -0.567 -0.661) 0.870 1.225 ( 1.602 0.065 1.097) 1.943 1.233 ( -0.151 -0.480 0.169) 0.531 1.270 ( 0.987 1.278 1.590) 2.266 1.290 ( 0.357 -0.566 1.715) 1.841 1.346 ( -1.792 1.310 -2.843) 3.607 1.364 ( -0.257 -0.567 -3.308) 3.366 1.453 ( -0.246 0.611 0.109) 0.668 1.467 ( 0.305 -0.724 -1.031) 1.297 1.564 ( 0.065 0.700 0.298) 0.764 1.575 ( -0.333 -0.415 -0.708) 0.886 1.729 ( -2.136 0.567 2.399) 3.262 1.747 ( -0.475 -1.041 2.678) 2.912 1.772 ( 0.985 0.584 -0.654) 1.319 1.787 ( 1.137 -0.915 -0.085) 1.462 1.899 ( 0.447 0.135 -1.129) 1.222 1.902 ( 0.345 -0.080 -1.149) 1.203 1.992 ( -0.320 0.307 0.113) 0.458 2.000 ( -0.446 -0.445 -0.449) 0.774 2.025 ( 0.099 -0.338 -0.308) 0.468 2.027 ( -0.306 -0.523 -0.574) 0.834 2.178 ( 0.439 0.280 -0.273) 0.588 2.181 ( 0.557 -0.048 -0.495) 0.747 2.249 ( 0.659 1.176 1.156) 1.776 2.264 ( -0.617 -0.301 0.061) 0.689 2.352 ( -0.757 0.061 0.290) 0.813 2.354 ( 0.546 -0.044 0.169) 0.573 2.376 ( 0.337 0.027 0.016) 0.338 2.388 ( -0.482 -1.010 -0.832) 1.394 4.087 ( -0.031 -0.008 -0.099) 0.104 4.088 ( 0.049 -0.146 -0.197) 0.250 4.115 ( -0.048 0.010 0.130) 0.139 4.117 ( -0.003 -0.151 0.030) 0.154 4.287 ( 0.426 2.654 2.220) 3.487 4.333 ( -0.098 -1.629 -0.805) 1.820 4.452 ( -0.137 0.706 0.235) 0.757 4.481 ( -0.195 -1.843 -1.218) 2.218 5.692 ( -0.467 0.700 2.024) 2.193 5.705 ( -0.182 -0.663 1.884) 2.006 5.743 ( -0.382 0.520 0.338) 0.729 5.748 ( -1.220 0.003 -0.600) 1.360 5.820 ( 0.936 0.885 -1.349) 1.865 5.833 ( 1.949 -0.495 -2.226) 3.000 6.324 ( -0.583 0.443 -0.813) 1.094 6.347 ( -0.903 -1.992 -2.528) 3.343 6.553 ( 0.525 1.482 3.464) 3.805 6.584 ( -2.133 -1.230 1.812) 3.057 6.656 ( 2.505 0.027 3.033) 3.934 6.680 ( 0.926 -1.900 2.749) 3.468 6.934 ( 0.869 0.704 -1.599) 1.951 6.945 ( 0.214 -0.692 -2.531) 2.633 7.013 ( 1.173 -1.636 -1.490) 2.505 7.029 ( -3.291 -2.851 -2.295) 4.922 7.434 ( 0.091 3.591 0.865) 3.695 7.462 ( -0.584 3.068 -1.117) 3.317 7.495 ( -0.881 -2.384 1.203) 2.812 7.511 ( 1.383 -1.959 -0.114) 2.400======================= Grid point 71 (39/40) =======================q-point: (-0.33 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.617 ( -3.761 4.669 0.925) 6.066 0.676 ( -1.961 -1.035 1.532) 2.695 0.735 ( -2.482 3.335 -0.441) 4.181 0.769 ( -1.891 1.025 1.975) 2.920 0.805 ( -0.579 1.086 -0.169) 1.242 0.832 ( -0.004 -0.353 -0.921) 0.986 0.843 ( -2.110 -0.303 -0.046) 2.132 0.874 ( 0.147 -2.347 -0.331) 2.375 0.928 ( -2.378 0.604 0.488) 2.501 0.937 ( -1.899 -0.076 1.370) 2.343 0.960 ( 0.996 0.032 -1.441) 1.752 0.965 ( -0.876 -0.150 -1.517) 1.758 1.025 ( -1.010 -0.212 -0.210) 1.053 1.035 ( 0.035 -0.936 0.486) 1.056 1.100 ( 1.357 0.541 -0.332) 1.498 1.111 ( 1.558 -0.295 0.125) 1.591 1.203 ( -0.860 2.117 -1.258) 2.608 1.246 ( 0.016 -2.166 -0.932) 2.358 1.270 ( -2.979 1.435 0.858) 3.416 1.284 ( -2.238 0.030 1.447) 2.665 1.335 ( 1.396 0.717 0.125) 1.574 1.348 ( 0.967 -0.307 -1.444) 1.765 1.423 ( -1.390 0.872 -0.354) 1.679 1.443 ( -1.310 -1.021 -0.759) 1.827 1.567 ( -0.241 0.051 -0.275) 0.369 1.572 ( -0.448 -0.316 -0.468) 0.721 1.680 ( -1.835 0.950 2.087) 2.937 1.709 ( -1.884 -1.945 1.870) 3.291 1.780 ( -0.966 0.089 -0.570) 1.125 1.785 ( -0.591 -0.409 -0.454) 0.851 1.921 ( 1.145 0.708 -0.912) 1.626 1.931 ( 1.255 -0.260 -0.214) 1.300 1.980 ( -0.699 0.021 0.289) 0.757 1.989 ( -0.270 -0.936 0.201) 0.994 2.034 ( 0.883 0.004 -0.428) 0.982 2.035 ( 0.739 -0.170 -0.236) 0.794 2.161 ( -1.100 0.661 -0.803) 1.514 2.168 ( -1.154 -0.124 -0.447) 1.244 2.271 ( 0.505 1.079 -0.400) 1.257 2.285 ( 1.672 -0.184 0.812) 1.868 2.321 ( -1.500 0.005 0.485) 1.577 2.327 ( -1.648 -0.676 -0.433) 1.833 2.403 ( 1.454 0.288 -0.352) 1.523 2.413 ( 1.963 -0.678 0.313) 2.100 4.093 ( 0.566 0.081 -0.088) 0.579 4.095 ( 0.617 -0.208 -0.163) 0.671 4.117 ( 0.198 0.114 0.085) 0.244 4.120 ( 0.276 -0.248 0.064) 0.377 4.301 ( 0.512 2.680 3.223) 4.223 4.348 ( 1.582 -1.586 -0.528) 2.302 4.469 ( 1.670 0.982 -0.297) 1.959 4.503 ( 2.512 -2.049 -1.972) 3.794 5.604 ( -6.252 0.393 0.676) 6.301 5.612 ( -6.314 -0.426 1.256) 6.452 5.725 ( -1.407 0.783 -0.836) 1.815 5.733 ( -0.556 0.028 0.161) 0.579 5.801 ( -2.866 2.047 -0.286) 3.534 5.847 ( -2.824 -2.800 -0.898) 4.076 6.293 ( -6.061 -0.044 -0.253) 6.066 6.315 ( -5.501 -2.425 -1.486) 6.193 6.463 ( -3.920 0.933 2.791) 4.901 6.480 ( -2.123 -0.324 1.591) 2.673 6.616 ( -4.878 2.121 -0.471) 5.340 6.677 ( -2.725 -4.268 -0.730) 5.116 7.002 ( 5.912 1.274 2.132) 6.413 7.027 ( 5.640 -0.345 -0.826) 5.711 7.071 ( 6.147 -1.627 0.004) 6.359 7.093 ( 4.674 -2.850 -2.021) 5.835 7.413 ( 0.409 4.863 -0.427) 4.899 7.490 ( 1.584 -2.088 -0.088) 2.623 7.561 ( 6.612 1.120 0.938) 6.771 7.588 ( 4.955 -0.929 -0.389) 5.056======================= Grid point 72 (40/40) =======================q-point: (-0.17 0.43 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.558 ( -1.689 5.859 0.629) 6.129 0.626 ( -3.360 -0.391 0.317) 3.398 0.692 ( -1.391 3.701 0.274) 3.963 0.700 ( -5.272 4.875 2.754) 7.691 0.771 ( -4.532 -2.468 -0.529) 5.188 0.804 ( -1.334 2.342 1.535) 3.101 0.815 ( -2.853 -2.672 -3.669) 5.361 0.831 ( -1.029 -0.620 1.197) 1.696 0.847 ( -1.906 1.482 0.430) 2.452 0.885 ( -1.014 -0.537 0.107) 1.152 0.946 ( -0.685 -1.134 0.516) 1.422 0.966 ( -0.486 -2.055 0.349) 2.140 1.009 ( -0.917 0.771 -1.121) 1.641 1.029 ( -0.984 -0.982 -0.682) 1.548 1.126 ( -1.933 1.418 -0.492) 2.447 1.148 ( -0.279 -0.920 -0.812) 1.258 1.163 ( 0.363 1.307 -1.318) 1.892 1.190 ( -1.509 -1.250 -1.295) 2.349 1.253 ( 0.606 1.611 1.951) 2.602 1.276 ( 1.295 -0.593 1.031) 1.759 1.360 ( 0.276 0.424 -0.369) 0.627 1.374 ( 1.078 -0.956 -0.337) 1.480 1.417 ( 0.953 1.709 -0.491) 2.018 1.450 ( 1.372 -1.504 -0.286) 2.056 1.547 ( -1.343 -0.600 -0.459) 1.541 1.549 ( -1.227 -0.781 0.007) 1.454 1.676 ( 1.006 1.198 1.690) 2.302 1.701 ( 0.639 -1.328 1.228) 1.918 1.756 ( -0.843 0.459 -0.864) 1.292 1.767 ( -0.755 -0.724 -0.997) 1.445 1.916 ( -0.974 0.251 -0.001) 1.006 1.931 ( -1.394 -1.160 0.277) 1.835 1.979 ( 0.684 0.691 -0.265) 1.008 1.994 ( 0.473 -0.804 0.288) 0.976 2.041 ( -0.224 0.566 -0.202) 0.641 2.048 ( 0.029 -0.154 -0.490) 0.514 2.155 ( 0.732 0.445 -0.300) 0.908 2.158 ( 0.306 0.115 0.248) 0.410 2.271 ( -0.118 1.172 -0.188) 1.193 2.289 ( -0.857 -0.512 -0.505) 1.119 2.300 ( -0.966 -0.094 0.206) 0.992 2.304 ( -0.540 -0.597 -0.038) 0.806 2.434 ( 1.368 0.807 0.113) 1.592 2.450 ( 1.281 -0.833 0.070) 1.530 4.107 ( 0.700 0.125 -0.005) 0.711 4.110 ( 0.714 -0.211 -0.070) 0.748 4.123 ( 0.257 0.146 -0.014) 0.296 4.126 ( 0.226 -0.253 -0.053) 0.343 4.314 ( 0.285 4.019 5.598) 6.897 4.395 ( 2.492 -3.562 1.960) 4.769 4.514 ( 2.497 2.381 -2.988) 4.564 4.576 ( 4.320 -3.400 -4.125) 6.872 5.487 ( -4.312 0.363 0.025) 4.328 5.494 ( -4.527 -0.261 0.423) 4.554 5.639 ( -6.966 1.600 -0.394) 7.159 5.684 ( -8.266 -3.165 -0.580) 8.870 5.742 ( -1.532 0.541 0.873) 1.845 5.747 ( -1.225 0.129 0.464) 1.316 6.105 ( -8.032 0.006 -1.118) 8.110 6.120 ( -8.527 -1.547 -0.988) 8.723 6.466 ( -0.662 1.778 -0.656) 2.007 6.492 ( -0.287 -0.711 -0.772) 1.088 6.526 ( -0.742 3.924 3.890) 5.575 6.629 ( -0.421 -6.630 0.970) 6.714 7.103 ( 2.682 1.772 -2.242) 3.919 7.124 ( 2.972 -0.487 -0.457) 3.046 7.170 ( 2.385 -1.285 1.037) 2.901 7.184 ( 3.115 -2.570 -1.669) 4.370 7.470 ( 4.781 6.050 2.665) 8.158 7.573 ( 5.876 -4.155 1.655) 7.384 7.682 ( 3.460 1.322 -1.858) 4.144 7.696 ( 5.093 -0.303 0.063) 5.103=================== 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 3/9072 10.0 11.998 6.174 6.981 0.000 1.348 0.000 3/9072 20.0 3.906 1.955 2.238 0.000 0.360 0.000 3/9072 30.0 2.258 1.133 1.299 0.000 0.200 0.000 3/9072 40.0 1.589 0.799 0.917 0.000 0.138 0.000 3/9072 50.0 1.224 0.617 0.709 0.000 0.106 0.000 3/9072 60.0 0.992 0.501 0.577 0.000 0.085 0.000 3/9072 70.0 0.833 0.422 0.486 0.000 0.072 0.000 3/9072 80.0 0.717 0.365 0.419 0.000 0.062 0.000 3/9072 90.0 0.629 0.321 0.369 0.000 0.054 0.000 3/9072 100.0 0.561 0.287 0.330 0.000 0.049 0.000 3/9072 110.0 0.506 0.259 0.298 0.000 0.044 0.000 3/9072 120.0 0.461 0.237 0.272 0.000 0.040 0.000 3/9072 130.0 0.423 0.218 0.250 0.000 0.037 0.000 3/9072 140.0 0.391 0.201 0.231 0.000 0.034 0.000 3/9072 150.0 0.364 0.188 0.215 0.000 0.032 0.000 3/9072 160.0 0.340 0.175 0.202 0.000 0.030 0.000 3/9072 170.0 0.319 0.165 0.189 0.000 0.028 0.000 3/9072 180.0 0.301 0.156 0.179 0.000 0.026 0.000 3/9072 190.0 0.285 0.147 0.169 0.000 0.025 0.000 3/9072 200.0 0.270 0.140 0.160 0.000 0.024 0.000 3/9072 210.0 0.257 0.133 0.153 0.000 0.023 0.000 3/9072 220.0 0.245 0.127 0.146 0.000 0.022 0.000 3/9072 230.0 0.234 0.121 0.139 0.000 0.021 0.000 3/9072 240.0 0.224 0.116 0.133 0.000 0.020 0.000 3/9072 250.0 0.215 0.111 0.128 0.000 0.019 0.000 3/9072 260.0 0.206 0.107 0.123 0.000 0.018 0.000 3/9072 270.0 0.199 0.103 0.118 0.000 0.018 0.000 3/9072 280.0 0.191 0.099 0.114 0.000 0.017 0.000 3/9072 290.0 0.185 0.096 0.110 0.000 0.016 0.000 3/9072 300.0 0.179 0.093 0.106 0.000 0.016 0.000 3/9072 310.0 0.173 0.090 0.103 0.000 0.015 0.000 3/9072 320.0 0.167 0.087 0.100 0.000 0.015 0.000 3/9072 330.0 0.162 0.084 0.097 0.000 0.014 0.000 3/9072 340.0 0.157 0.082 0.094 0.000 0.014 0.000 3/9072 350.0 0.153 0.079 0.091 0.000 0.014 0.000 3/9072 360.0 0.149 0.077 0.089 0.000 0.013 0.000 3/9072 370.0 0.144 0.075 0.086 0.000 0.013 0.000 3/9072 380.0 0.141 0.073 0.084 0.000 0.012 0.000 3/9072 390.0 0.137 0.071 0.082 0.000 0.012 0.000 3/9072 400.0 0.134 0.069 0.080 0.000 0.012 0.000 3/9072 410.0 0.130 0.068 0.078 0.000 0.012 0.000 3/9072 420.0 0.127 0.066 0.076 0.000 0.011 0.000 3/9072 430.0 0.124 0.065 0.074 0.000 0.011 0.000 3/9072 440.0 0.121 0.063 0.072 0.000 0.011 0.000 3/9072 450.0 0.119 0.062 0.071 0.000 0.010 0.000 3/9072 460.0 0.116 0.060 0.069 0.000 0.010 0.000 3/9072 470.0 0.114 0.059 0.068 0.000 0.010 0.000 3/9072 480.0 0.111 0.058 0.066 0.000 0.010 0.000 3/9072 490.0 0.109 0.057 0.065 0.000 0.010 0.000 3/9072 500.0 0.107 0.055 0.064 0.000 0.009 0.000 3/9072 510.0 0.105 0.054 0.062 0.000 0.009 0.000 3/9072 520.0 0.103 0.053 0.061 0.000 0.009 0.000 3/9072 530.0 0.101 0.052 0.060 0.000 0.009 0.000 3/9072 540.0 0.099 0.051 0.059 0.000 0.009 0.000 3/9072 550.0 0.097 0.050 0.058 0.000 0.009 0.000 3/9072 560.0 0.095 0.050 0.057 0.000 0.008 0.000 3/9072 570.0 0.094 0.049 0.056 0.000 0.008 0.000 3/9072 580.0 0.092 0.048 0.055 0.000 0.008 0.000 3/9072 590.0 0.090 0.047 0.054 0.000 0.008 0.000 3/9072 600.0 0.089 0.046 0.053 0.000 0.008 0.000 3/9072 610.0 0.087 0.045 0.052 0.000 0.008 0.000 3/9072 620.0 0.086 0.045 0.051 0.000 0.008 0.000 3/9072 630.0 0.085 0.044 0.050 0.000 0.007 0.000 3/9072 640.0 0.083 0.043 0.050 0.000 0.007 0.000 3/9072 650.0 0.082 0.043 0.049 0.000 0.007 0.000 3/9072 660.0 0.081 0.042 0.048 0.000 0.007 0.000 3/9072 670.0 0.080 0.041 0.047 0.000 0.007 0.000 3/9072 680.0 0.078 0.041 0.047 0.000 0.007 0.000 3/9072 690.0 0.077 0.040 0.046 0.000 0.007 0.000 3/9072 700.0 0.076 0.040 0.045 0.000 0.007 0.000 3/9072 710.0 0.075 0.039 0.045 0.000 0.007 0.000 3/9072 720.0 0.074 0.038 0.044 0.000 0.007 0.000 3/9072 730.0 0.073 0.038 0.044 0.000 0.006 0.000 3/9072 740.0 0.072 0.037 0.043 0.000 0.006 0.000 3/9072 750.0 0.071 0.037 0.042 0.000 0.006 0.000 3/9072 760.0 0.070 0.036 0.042 0.000 0.006 0.000 3/9072 770.0 0.069 0.036 0.041 0.000 0.006 0.000 3/9072 780.0 0.068 0.036 0.041 0.000 0.006 0.000 3/9072 790.0 0.067 0.035 0.040 0.000 0.006 0.000 3/9072 800.0 0.067 0.035 0.040 0.000 0.006 0.000 3/9072 810.0 0.066 0.034 0.039 0.000 0.006 0.000 3/9072 820.0 0.065 0.034 0.039 0.000 0.006 0.000 3/9072 830.0 0.064 0.033 0.038 0.000 0.006 0.000 3/9072 840.0 0.063 0.033 0.038 0.000 0.006 0.000 3/9072 850.0 0.063 0.033 0.037 0.000 0.006 0.000 3/9072 860.0 0.062 0.032 0.037 0.000 0.005 0.000 3/9072 870.0 0.061 0.032 0.037 0.000 0.005 0.000 3/9072 880.0 0.061 0.031 0.036 0.000 0.005 0.000 3/9072 890.0 0.060 0.031 0.036 0.000 0.005 0.000 3/9072 900.0 0.059 0.031 0.035 0.000 0.005 0.000 3/9072 910.0 0.059 0.030 0.035 0.000 0.005 0.000 3/9072 920.0 0.058 0.030 0.035 0.000 0.005 0.000 3/9072 930.0 0.057 0.030 0.034 0.000 0.005 0.000 3/9072 940.0 0.057 0.029 0.034 0.000 0.005 0.000 3/9072 950.0 0.056 0.029 0.033 0.000 0.005 0.000 3/9072 960.0 0.056 0.029 0.033 0.000 0.005 0.000 3/9072 970.0 0.055 0.029 0.033 0.000 0.005 0.000 3/9072 980.0 0.054 0.028 0.032 0.000 0.005 0.000 3/9072 990.0 0.054 0.028 0.032 0.000 0.005 0.000 3/9072 1000.0 0.053 0.028 0.032 0.000 0.005 0.000 3/9072Thermal conductivity related properties were written into "kappa-m673.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 17:56:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|