----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:52:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.458444859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.123699470000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.722104090000004 Atomic positions (fractional): *1 Cl 0.81961170610306 0.09651913650955 0.22185158896039 35.453 2 Cl 0.31961170610306 0.40348086349045 0.77814841103961 35.453 3 Cl 0.18038829389694 0.59651913650955 0.27814841103961 35.453 4 Cl 0.68038829389694 0.90348086349045 0.72185158896039 35.453 5 Cl 0.18038829389694 0.90348086349045 0.77814841103961 35.453 6 Cl 0.68038829389694 0.59651913650955 0.22185158896039 35.453 7 Cl 0.81961170610306 0.40348086349045 0.72185158896039 35.453 8 Cl 0.31961170610306 0.09651913650955 0.27814841103961 35.453 *9 Cl 0.53524437899236 0.08512959177913 0.10339848001880 35.453 10 Cl 0.03524437899236 0.41487040822087 0.89660151998120 35.453 11 Cl 0.46475562100764 0.58512959177913 0.39660151998120 35.453 12 Cl 0.96475562100764 0.91487040822087 0.60339848001880 35.453 13 Cl 0.46475562100764 0.91487040822087 0.89660151998120 35.453 14 Cl 0.96475562100764 0.58512959177913 0.10339848001880 35.453 15 Cl 0.53524437899236 0.41487040822087 0.60339848001880 35.453 *16 Cl 0.08059399750515 0.20892012615182 0.67579164519437 35.453 *17 Cl 0.24670490237878 0.15934857700845 0.95098716483635 35.453 18 Cl 0.74670490237878 0.34065142299155 0.04901283516365 35.453 19 Cl 0.75329509762122 0.65934857700845 0.54901283516365 35.453 20 Cl 0.25329509762122 0.84065142299155 0.45098716483635 35.453 21 Cl 0.75329509762122 0.84065142299155 0.04901283516365 35.453 22 Cl 0.25329509762122 0.65934857700845 0.95098716483635 35.453 23 Cl 0.24670490237878 0.34065142299155 0.45098716483635 35.453 24 Cl 0.74670490237878 0.15934857700845 0.54901283516365 35.453 25 Cl 0.58059399750515 0.20892012615182 0.82420835480563 35.453 26 Cl 0.08059399750515 0.29107987384818 0.17579164519437 35.453 27 Cl 0.41940600249485 0.70892012615182 0.67579164519437 35.453 28 Cl 0.91940600249485 0.79107987384818 0.32420835480563 35.453 29 Cl 0.41940600249485 0.79107987384818 0.17579164519437 35.453 30 Cl 0.91940600249485 0.70892012615182 0.82420835480563 35.453 31 Cl 0.58059399750515 0.29107987384818 0.32420835480563 35.453 32 Cl 0.03524437899236 0.08512959177913 0.39660151998120 35.453 *33 Te 0.91339005818475 0.10923084385764 0.90308811072878 127.600 34 Te 0.41339005818475 0.39076915614236 0.09691188927122 127.600 35 Te 0.08660994181525 0.60923084385764 0.59691188927122 127.600 36 Te 0.58660994181525 0.89076915614236 0.40308811072878 127.600 37 Te 0.08660994181525 0.89076915614236 0.09691188927122 127.600 38 Te 0.58660994181525 0.60923084385764 0.90308811072878 127.600 39 Te 0.91339005818475 0.39076915614236 0.40308811072878 127.600 40 Te 0.41339005818475 0.10923084385764 0.59691188927122 127.600 *41 Hg 0.07952893282703 0.09062768195208 0.18363094987243 200.590 *42 Hg 0.81080262911819 0.31758378057330 0.22838190733771 200.590 43 Hg 0.68919737088181 0.68241621942670 0.72838190733771 200.590 44 Hg 0.18919737088181 0.81758378057330 0.27161809266229 200.590 45 Hg 0.68919737088181 0.81758378057330 0.22838190733771 200.590 46 Hg 0.18919737088181 0.68241621942670 0.77161809266229 200.590 47 Hg 0.31080262911819 0.31758378057330 0.27161809266229 200.590 48 Hg 0.81080262911819 0.18241621942670 0.72838190733771 200.590 49 Hg 0.31080262911819 0.18241621942670 0.77161809266229 200.590 50 Hg 0.57952893282703 0.40937231804792 0.81636905012757 200.590 51 Hg 0.92047106717297 0.59062768195208 0.31636905012757 200.590 52 Hg 0.42047106717297 0.90937231804792 0.68363094987243 200.590 53 Hg 0.92047106717297 0.90937231804792 0.81636905012757 200.590 54 Hg 0.42047106717297 0.59062768195208 0.18363094987243 200.590 55 Hg 0.07952893282703 0.40937231804792 0.68363094987243 200.590 56 Hg 0.57952893282703 0.09062768195208 0.31636905012757 200.590 *57 Hg 0.71926707739547 0.08153779115159 0.01492739822846 200.590 58 Hg 0.21926707739547 0.41846220884841 0.98507260177154 200.590 59 Hg 0.28073292260453 0.58153779115159 0.48507260177154 200.590 60 Hg 0.78073292260453 0.91846220884841 0.51492739822846 200.590 61 Hg 0.28073292260453 0.91846220884841 0.98507260177154 200.590 62 Hg 0.78073292260453 0.58153779115159 0.01492739822846 200.590 63 Hg 0.71926707739547 0.41846220884841 0.51492739822846 200.590 64 Hg 0.21926707739547 0.08153779115159 0.48507260177154 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.458444859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.123699470000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.722104090000004 Atomic positions (fractional): *1 Cl 0.81961170610306 0.09651913650955 0.22185158896039 35.453 > 1 2 Cl 0.31961170610306 0.40348086349045 0.77814841103961 35.453 > 2 3 Cl 0.18038829389694 0.59651913650955 0.27814841103961 35.453 > 3 4 Cl 0.68038829389694 0.90348086349045 0.72185158896039 35.453 > 4 5 Cl 0.18038829389694 0.90348086349045 0.77814841103961 35.453 > 5 6 Cl 0.68038829389694 0.59651913650955 0.22185158896039 35.453 > 6 7 Cl 0.81961170610306 0.40348086349045 0.72185158896039 35.453 > 7 8 Cl 0.31961170610306 0.09651913650955 0.27814841103961 35.453 > 8 *9 Cl 0.53524437899236 0.08512959177913 0.10339848001880 35.453 > 9 10 Cl 0.03524437899236 0.41487040822087 0.89660151998120 35.453 > 10 11 Cl 0.46475562100764 0.58512959177913 0.39660151998120 35.453 > 11 12 Cl 0.96475562100764 0.91487040822087 0.60339848001880 35.453 > 12 13 Cl 0.46475562100764 0.91487040822087 0.89660151998120 35.453 > 13 14 Cl 0.96475562100764 0.58512959177913 0.10339848001880 35.453 > 14 15 Cl 0.53524437899236 0.41487040822087 0.60339848001880 35.453 > 15 *16 Cl 0.08059399750515 0.20892012615182 0.67579164519437 35.453 > 16 *17 Cl 0.24670490237878 0.15934857700845 0.95098716483635 35.453 > 17 18 Cl 0.74670490237878 0.34065142299155 0.04901283516365 35.453 > 18 19 Cl 0.75329509762122 0.65934857700845 0.54901283516365 35.453 > 19 20 Cl 0.25329509762122 0.84065142299155 0.45098716483635 35.453 > 20 21 Cl 0.75329509762122 0.84065142299155 0.04901283516365 35.453 > 21 22 Cl 0.25329509762122 0.65934857700845 0.95098716483635 35.453 > 22 23 Cl 0.24670490237878 0.34065142299155 0.45098716483635 35.453 > 23 24 Cl 0.74670490237878 0.15934857700845 0.54901283516365 35.453 > 24 25 Cl 0.58059399750515 0.20892012615182 0.82420835480563 35.453 > 25 26 Cl 0.08059399750515 0.29107987384818 0.17579164519437 35.453 > 26 27 Cl 0.41940600249485 0.70892012615182 0.67579164519437 35.453 > 27 28 Cl 0.91940600249485 0.79107987384818 0.32420835480563 35.453 > 28 29 Cl 0.41940600249485 0.79107987384818 0.17579164519437 35.453 > 29 30 Cl 0.91940600249485 0.70892012615182 0.82420835480563 35.453 > 30 31 Cl 0.58059399750515 0.29107987384818 0.32420835480563 35.453 > 31 32 Cl 0.03524437899236 0.08512959177913 0.39660151998120 35.453 > 32 *33 Te 0.91339005818475 0.10923084385764 0.90308811072878 127.600 > 33 34 Te 0.41339005818475 0.39076915614236 0.09691188927122 127.600 > 34 35 Te 0.08660994181525 0.60923084385764 0.59691188927122 127.600 > 35 36 Te 0.58660994181525 0.89076915614236 0.40308811072878 127.600 > 36 37 Te 0.08660994181525 0.89076915614236 0.09691188927122 127.600 > 37 38 Te 0.58660994181525 0.60923084385764 0.90308811072878 127.600 > 38 39 Te 0.91339005818475 0.39076915614236 0.40308811072878 127.600 > 39 40 Te 0.41339005818475 0.10923084385764 0.59691188927122 127.600 > 40 *41 Hg 0.07952893282703 0.09062768195208 0.18363094987243 200.590 > 41 *42 Hg 0.81080262911819 0.31758378057330 0.22838190733771 200.590 > 42 43 Hg 0.68919737088181 0.68241621942670 0.72838190733771 200.590 > 43 44 Hg 0.18919737088181 0.81758378057330 0.27161809266229 200.590 > 44 45 Hg 0.68919737088181 0.81758378057330 0.22838190733771 200.590 > 45 46 Hg 0.18919737088181 0.68241621942670 0.77161809266229 200.590 > 46 47 Hg 0.31080262911819 0.31758378057330 0.27161809266229 200.590 > 47 48 Hg 0.81080262911819 0.18241621942670 0.72838190733771 200.590 > 48 49 Hg 0.31080262911819 0.18241621942670 0.77161809266229 200.590 > 49 50 Hg 0.57952893282703 0.40937231804792 0.81636905012757 200.590 > 50 51 Hg 0.92047106717297 0.59062768195208 0.31636905012757 200.590 > 51 52 Hg 0.42047106717297 0.90937231804792 0.68363094987243 200.590 > 52 53 Hg 0.92047106717297 0.90937231804792 0.81636905012757 200.590 > 53 54 Hg 0.42047106717297 0.59062768195208 0.18363094987243 200.590 > 54 55 Hg 0.07952893282703 0.40937231804792 0.68363094987243 200.590 > 55 56 Hg 0.57952893282703 0.09062768195208 0.31636905012757 200.590 > 56 *57 Hg 0.71926707739547 0.08153779115159 0.01492739822846 200.590 > 57 58 Hg 0.21926707739547 0.41846220884841 0.98507260177154 200.590 > 58 59 Hg 0.28073292260453 0.58153779115159 0.48507260177154 200.590 > 59 60 Hg 0.78073292260453 0.91846220884841 0.51492739822846 200.590 > 60 61 Hg 0.28073292260453 0.91846220884841 0.98507260177154 200.590 > 61 62 Hg 0.78073292260453 0.58153779115159 0.01492739822846 200.590 > 62 63 Hg 0.71926707739547 0.41846220884841 0.51492739822846 200.590 > 63 64 Hg 0.21926707739547 0.08153779115159 0.48507260177154 200.590 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 22.916889719999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.123699470000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.722104090000004 Atomic positions (fractional): *1 Cl 0.40980585305153 0.09651913650955 0.22185158896039 35.453 > 1 2 Cl 0.90980585305153 0.09651913650955 0.22185158896039 35.453 > 1 3 Cl 0.15980585305153 0.40348086349045 0.77814841103961 35.453 > 2 4 Cl 0.65980585305153 0.40348086349045 0.77814841103961 35.453 > 2 5 Cl 0.09019414694847 0.59651913650955 0.27814841103961 35.453 > 3 6 Cl 0.59019414694847 0.59651913650955 0.27814841103961 35.453 > 3 7 Cl 0.34019414694847 0.90348086349045 0.72185158896039 35.453 > 4 8 Cl 0.84019414694847 0.90348086349045 0.72185158896039 35.453 > 4 9 Cl 0.09019414694847 0.90348086349045 0.77814841103961 35.453 > 5 10 Cl 0.59019414694847 0.90348086349045 0.77814841103961 35.453 > 5 11 Cl 0.34019414694847 0.59651913650955 0.22185158896039 35.453 > 6 12 Cl 0.84019414694847 0.59651913650955 0.22185158896039 35.453 > 6 13 Cl 0.40980585305153 0.40348086349045 0.72185158896039 35.453 > 7 14 Cl 0.90980585305153 0.40348086349045 0.72185158896039 35.453 > 7 15 Cl 0.15980585305153 0.09651913650955 0.27814841103961 35.453 > 8 16 Cl 0.65980585305153 0.09651913650955 0.27814841103961 35.453 > 8 *17 Cl 0.26762218949618 0.08512959177913 0.10339848001880 35.453 > 9 18 Cl 0.76762218949618 0.08512959177913 0.10339848001880 35.453 > 9 19 Cl 0.01762218949618 0.41487040822087 0.89660151998120 35.453 > 10 20 Cl 0.51762218949618 0.41487040822087 0.89660151998120 35.453 > 10 21 Cl 0.23237781050382 0.58512959177913 0.39660151998120 35.453 > 11 22 Cl 0.73237781050382 0.58512959177913 0.39660151998120 35.453 > 11 23 Cl 0.48237781050382 0.91487040822087 0.60339848001880 35.453 > 12 24 Cl 0.98237781050382 0.91487040822087 0.60339848001880 35.453 > 12 25 Cl 0.23237781050382 0.91487040822087 0.89660151998120 35.453 > 13 26 Cl 0.73237781050382 0.91487040822087 0.89660151998120 35.453 > 13 27 Cl 0.48237781050382 0.58512959177913 0.10339848001880 35.453 > 14 28 Cl 0.98237781050382 0.58512959177913 0.10339848001880 35.453 > 14 29 Cl 0.26762218949618 0.41487040822087 0.60339848001880 35.453 > 15 30 Cl 0.76762218949618 0.41487040822087 0.60339848001880 35.453 > 15 *31 Cl 0.04029699875257 0.20892012615182 0.67579164519437 35.453 > 16 32 Cl 0.54029699875257 0.20892012615182 0.67579164519437 35.453 > 16 *33 Cl 0.12335245118939 0.15934857700845 0.95098716483635 35.453 > 17 34 Cl 0.62335245118939 0.15934857700845 0.95098716483635 35.453 > 17 35 Cl 0.37335245118939 0.34065142299155 0.04901283516365 35.453 > 18 36 Cl 0.87335245118939 0.34065142299155 0.04901283516365 35.453 > 18 37 Cl 0.37664754881061 0.65934857700845 0.54901283516365 35.453 > 19 38 Cl 0.87664754881061 0.65934857700845 0.54901283516365 35.453 > 19 39 Cl 0.12664754881061 0.84065142299155 0.45098716483635 35.453 > 20 40 Cl 0.62664754881061 0.84065142299155 0.45098716483635 35.453 > 20 41 Cl 0.37664754881061 0.84065142299155 0.04901283516365 35.453 > 21 42 Cl 0.87664754881061 0.84065142299155 0.04901283516365 35.453 > 21 43 Cl 0.12664754881061 0.65934857700845 0.95098716483635 35.453 > 22 44 Cl 0.62664754881061 0.65934857700845 0.95098716483635 35.453 > 22 45 Cl 0.12335245118939 0.34065142299155 0.45098716483635 35.453 > 23 46 Cl 0.62335245118939 0.34065142299155 0.45098716483635 35.453 > 23 47 Cl 0.37335245118939 0.15934857700845 0.54901283516365 35.453 > 24 48 Cl 0.87335245118939 0.15934857700845 0.54901283516365 35.453 > 24 49 Cl 0.29029699875257 0.20892012615182 0.82420835480563 35.453 > 25 50 Cl 0.79029699875257 0.20892012615182 0.82420835480563 35.453 > 25 51 Cl 0.04029699875257 0.29107987384818 0.17579164519437 35.453 > 26 52 Cl 0.54029699875257 0.29107987384818 0.17579164519437 35.453 > 26 53 Cl 0.20970300124743 0.70892012615182 0.67579164519437 35.453 > 27 54 Cl 0.70970300124743 0.70892012615182 0.67579164519437 35.453 > 27 55 Cl 0.45970300124743 0.79107987384818 0.32420835480563 35.453 > 28 56 Cl 0.95970300124743 0.79107987384818 0.32420835480563 35.453 > 28 57 Cl 0.20970300124743 0.79107987384818 0.17579164519437 35.453 > 29 58 Cl 0.70970300124743 0.79107987384818 0.17579164519437 35.453 > 29 59 Cl 0.45970300124743 0.70892012615182 0.82420835480563 35.453 > 30 60 Cl 0.95970300124743 0.70892012615182 0.82420835480563 35.453 > 30 61 Cl 0.29029699875257 0.29107987384818 0.32420835480563 35.453 > 31 62 Cl 0.79029699875257 0.29107987384818 0.32420835480563 35.453 > 31 63 Cl 0.01762218949618 0.08512959177913 0.39660151998120 35.453 > 32 64 Cl 0.51762218949618 0.08512959177913 0.39660151998120 35.453 > 32 *65 Te 0.45669502909238 0.10923084385764 0.90308811072878 127.600 > 33 66 Te 0.95669502909238 0.10923084385764 0.90308811072878 127.600 > 33 67 Te 0.20669502909238 0.39076915614236 0.09691188927122 127.600 > 34 68 Te 0.70669502909238 0.39076915614236 0.09691188927122 127.600 > 34 69 Te 0.04330497090762 0.60923084385764 0.59691188927122 127.600 > 35 70 Te 0.54330497090762 0.60923084385764 0.59691188927122 127.600 > 35 71 Te 0.29330497090762 0.89076915614236 0.40308811072878 127.600 > 36 72 Te 0.79330497090762 0.89076915614236 0.40308811072878 127.600 > 36 73 Te 0.04330497090762 0.89076915614236 0.09691188927122 127.600 > 37 74 Te 0.54330497090762 0.89076915614236 0.09691188927122 127.600 > 37 75 Te 0.29330497090762 0.60923084385764 0.90308811072878 127.600 > 38 76 Te 0.79330497090762 0.60923084385764 0.90308811072878 127.600 > 38 77 Te 0.45669502909238 0.39076915614236 0.40308811072878 127.600 > 39 78 Te 0.95669502909238 0.39076915614236 0.40308811072878 127.600 > 39 79 Te 0.20669502909238 0.10923084385764 0.59691188927122 127.600 > 40 80 Te 0.70669502909238 0.10923084385764 0.59691188927122 127.600 > 40 *81 Hg 0.03976446641351 0.09062768195208 0.18363094987243 200.590 > 41 82 Hg 0.53976446641351 0.09062768195208 0.18363094987243 200.590 > 41 *83 Hg 0.40540131455910 0.31758378057330 0.22838190733771 200.590 > 42 84 Hg 0.90540131455910 0.31758378057330 0.22838190733771 200.590 > 42 85 Hg 0.34459868544090 0.68241621942670 0.72838190733771 200.590 > 43 86 Hg 0.84459868544090 0.68241621942670 0.72838190733771 200.590 > 43 87 Hg 0.09459868544090 0.81758378057330 0.27161809266229 200.590 > 44 88 Hg 0.59459868544090 0.81758378057330 0.27161809266229 200.590 > 44 89 Hg 0.34459868544090 0.81758378057330 0.22838190733771 200.590 > 45 90 Hg 0.84459868544090 0.81758378057330 0.22838190733771 200.590 > 45 91 Hg 0.09459868544090 0.68241621942670 0.77161809266229 200.590 > 46 92 Hg 0.59459868544090 0.68241621942670 0.77161809266229 200.590 > 46 93 Hg 0.15540131455910 0.31758378057330 0.27161809266229 200.590 > 47 94 Hg 0.65540131455910 0.31758378057330 0.27161809266229 200.590 > 47 95 Hg 0.40540131455910 0.18241621942670 0.72838190733771 200.590 > 48 96 Hg 0.90540131455910 0.18241621942670 0.72838190733771 200.590 > 48 97 Hg 0.15540131455910 0.18241621942670 0.77161809266229 200.590 > 49 98 Hg 0.65540131455910 0.18241621942670 0.77161809266229 200.590 > 49 99 Hg 0.28976446641351 0.40937231804792 0.81636905012757 200.590 > 50 100 Hg 0.78976446641351 0.40937231804792 0.81636905012757 200.590 > 50 101 Hg 0.46023553358649 0.59062768195208 0.31636905012757 200.590 > 51 102 Hg 0.96023553358649 0.59062768195208 0.31636905012757 200.590 > 51 103 Hg 0.21023553358649 0.90937231804792 0.68363094987243 200.590 > 52 104 Hg 0.71023553358649 0.90937231804792 0.68363094987243 200.590 > 52 105 Hg 0.46023553358649 0.90937231804792 0.81636905012757 200.590 > 53 106 Hg 0.96023553358649 0.90937231804792 0.81636905012757 200.590 > 53 107 Hg 0.21023553358649 0.59062768195208 0.18363094987243 200.590 > 54 108 Hg 0.71023553358649 0.59062768195208 0.18363094987243 200.590 > 54 109 Hg 0.03976446641351 0.40937231804792 0.68363094987243 200.590 > 55 110 Hg 0.53976446641351 0.40937231804792 0.68363094987243 200.590 > 55 111 Hg 0.28976446641351 0.09062768195208 0.31636905012757 200.590 > 56 112 Hg 0.78976446641351 0.09062768195208 0.31636905012757 200.590 > 56 *113 Hg 0.35963353869774 0.08153779115159 0.01492739822846 200.590 > 57 114 Hg 0.85963353869774 0.08153779115159 0.01492739822846 200.590 > 57 115 Hg 0.10963353869773 0.41846220884841 0.98507260177154 200.590 > 58 116 Hg 0.60963353869773 0.41846220884841 0.98507260177154 200.590 > 58 117 Hg 0.14036646130226 0.58153779115159 0.48507260177154 200.590 > 59 118 Hg 0.64036646130226 0.58153779115159 0.48507260177154 200.590 > 59 119 Hg 0.39036646130226 0.91846220884841 0.51492739822846 200.590 > 60 120 Hg 0.89036646130226 0.91846220884841 0.51492739822846 200.590 > 60 121 Hg 0.14036646130226 0.91846220884841 0.98507260177154 200.590 > 61 122 Hg 0.64036646130226 0.91846220884841 0.98507260177154 200.590 > 61 123 Hg 0.39036646130226 0.58153779115159 0.01492739822846 200.590 > 62 124 Hg 0.89036646130226 0.58153779115159 0.01492739822846 200.590 > 62 125 Hg 0.35963353869774 0.41846220884841 0.51492739822846 200.590 > 63 126 Hg 0.85963353869774 0.41846220884841 0.51492739822846 200.590 > 63 127 Hg 0.10963353869773 0.08153779115159 0.48507260177154 200.590 > 64 128 Hg 0.60963353869773 0.08153779115159 0.48507260177154 200.590 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9864110 0.0000000 0.0000000 0.0000000 5.2646783 0.0000000 0.0000000 0.0000000 5.6311037 -------------------------- Born effective charges -------------------------- 1 Cl -1.9813556 -0.0005466 0.0618187 -0.0404656 -1.9437444 -0.1560209 0.0481451 -0.2763484 -1.6416757 2 Cl -1.9813556 0.0005466 -0.0618187 0.0404656 -1.9437444 -0.1560209 -0.0481451 -0.2763484 -1.6416757 3 Cl -1.9813556 0.0005466 0.0618187 0.0404656 -1.9437444 0.1560209 0.0481451 0.2763484 -1.6416757 4 Cl -1.9813556 -0.0005466 -0.0618187 -0.0404656 -1.9437444 0.1560209 -0.0481451 0.2763484 -1.6416757 5 Cl -1.9813556 -0.0005466 0.0618187 -0.0404656 -1.9437444 -0.1560209 0.0481451 -0.2763484 -1.6416757 6 Cl -1.9813556 0.0005466 -0.0618187 0.0404656 -1.9437444 -0.1560209 -0.0481451 -0.2763484 -1.6416757 7 Cl -1.9813556 0.0005466 0.0618187 0.0404656 -1.9437444 0.1560209 0.0481451 0.2763484 -1.6416757 8 Cl -1.9813556 -0.0005466 -0.0618187 -0.0404656 -1.9437444 0.1560209 -0.0481451 0.2763484 -1.6416757 9 Cl -1.3161877 0.0310758 0.3019215 0.0407467 -0.7161115 0.0961783 0.3378147 0.0258280 -1.7709389 10 Cl -1.3161877 -0.0310758 -0.3019215 -0.0407467 -0.7161115 0.0961783 -0.3378147 0.0258280 -1.7709389 11 Cl -1.3161877 -0.0310758 0.3019215 -0.0407467 -0.7161115 -0.0961783 0.3378147 -0.0258280 -1.7709389 12 Cl -1.3161877 0.0310758 -0.3019215 0.0407467 -0.7161115 -0.0961783 -0.3378147 -0.0258280 -1.7709389 13 Cl -1.3161877 0.0310758 0.3019215 0.0407467 -0.7161115 0.0961783 0.3378147 0.0258280 -1.7709389 14 Cl -1.3161877 -0.0310758 -0.3019215 -0.0407467 -0.7161115 0.0961783 -0.3378147 0.0258280 -1.7709389 15 Cl -1.3161877 -0.0310758 0.3019215 -0.0407467 -0.7161115 -0.0961783 0.3378147 -0.0258280 -1.7709389 16 Cl -1.6559438 -0.0271852 0.0650326 0.2396036 -1.9436144 0.1955437 0.3265011 -0.0916555 -0.9431060 17 Cl -0.8062610 -0.2404503 0.3555704 -0.0478452 -1.7584367 0.1333370 0.3612876 0.1231201 -1.8193645 18 Cl -0.8062610 0.2404503 -0.3555704 0.0478452 -1.7584367 0.1333370 -0.3612876 0.1231201 -1.8193645 19 Cl -0.8062610 0.2404503 0.3555704 0.0478452 -1.7584367 -0.1333370 0.3612876 -0.1231201 -1.8193645 20 Cl -0.8062610 -0.2404503 -0.3555704 -0.0478452 -1.7584367 -0.1333370 -0.3612876 -0.1231201 -1.8193645 21 Cl -0.8062610 -0.2404503 0.3555704 -0.0478452 -1.7584367 0.1333370 0.3612876 0.1231201 -1.8193645 22 Cl -0.8062610 0.2404503 -0.3555704 0.0478452 -1.7584367 0.1333370 -0.3612876 0.1231201 -1.8193645 23 Cl -0.8062610 0.2404503 0.3555704 0.0478452 -1.7584367 -0.1333370 0.3612876 -0.1231201 -1.8193645 24 Cl -0.8062610 -0.2404503 -0.3555704 -0.0478452 -1.7584367 -0.1333370 -0.3612876 -0.1231201 -1.8193645 25 Cl -1.6559438 -0.0271852 -0.0650326 0.2396036 -1.9436144 -0.1955437 -0.3265011 0.0916555 -0.9431060 26 Cl -1.6559438 0.0271852 0.0650326 -0.2396036 -1.9436144 -0.1955437 0.3265011 0.0916555 -0.9431060 27 Cl -1.6559438 0.0271852 -0.0650326 -0.2396036 -1.9436144 0.1955437 -0.3265011 -0.0916555 -0.9431060 28 Cl -1.6559438 -0.0271852 0.0650326 0.2396036 -1.9436144 0.1955437 0.3265011 -0.0916555 -0.9431060 29 Cl -1.6559438 -0.0271852 -0.0650326 0.2396036 -1.9436144 -0.1955437 -0.3265011 0.0916555 -0.9431060 30 Cl -1.6559438 0.0271852 0.0650326 -0.2396036 -1.9436144 -0.1955437 0.3265011 0.0916555 -0.9431060 31 Cl -1.6559438 0.0271852 -0.0650326 -0.2396036 -1.9436144 0.1955437 -0.3265011 -0.0916555 -0.9431060 32 Cl -1.3161877 0.0310758 -0.3019215 0.0407467 -0.7161115 -0.0961783 -0.3378147 -0.0258280 -1.7709389 33 Te 0.0936243 0.2632229 -0.1828650 0.2434621 -0.1381059 0.1026769 -0.0588932 -0.0194555 -0.4500450 34 Te 0.0936243 -0.2632229 0.1828650 -0.2434621 -0.1381059 0.1026769 0.0588932 -0.0194555 -0.4500450 35 Te 0.0936243 -0.2632229 -0.1828650 -0.2434621 -0.1381059 -0.1026769 -0.0588932 0.0194555 -0.4500450 36 Te 0.0936243 0.2632229 0.1828650 0.2434621 -0.1381059 -0.1026769 0.0588932 0.0194555 -0.4500450 37 Te 0.0936243 0.2632229 -0.1828650 0.2434621 -0.1381059 0.1026769 -0.0588932 -0.0194555 -0.4500450 38 Te 0.0936243 -0.2632229 0.1828650 -0.2434621 -0.1381059 0.1026769 0.0588932 -0.0194555 -0.4500450 39 Te 0.0936243 -0.2632229 -0.1828650 -0.2434621 -0.1381059 -0.1026769 -0.0588932 0.0194555 -0.4500450 40 Te 0.0936243 0.2632229 0.1828650 0.2434621 -0.1381059 -0.1026769 0.0588932 0.0194555 -0.4500450 41 Hg 1.9868806 -0.1809486 0.1330752 -0.0076601 2.2851775 0.3736331 -0.0210298 0.1105012 2.0935867 42 Hg 1.8203567 -0.1277948 0.0889708 0.2232386 2.3605318 0.1268738 0.3414854 0.3418443 2.2693709 43 Hg 1.8203567 -0.1277948 -0.0889708 0.2232386 2.3605318 -0.1268738 -0.3414854 -0.3418443 2.2693709 44 Hg 1.8203567 0.1277948 0.0889708 -0.2232386 2.3605318 -0.1268738 0.3414854 -0.3418443 2.2693709 45 Hg 1.8203567 0.1277948 -0.0889708 -0.2232386 2.3605318 0.1268738 -0.3414854 0.3418443 2.2693709 46 Hg 1.8203567 -0.1277948 0.0889708 0.2232386 2.3605318 0.1268738 0.3414854 0.3418443 2.2693709 47 Hg 1.8203567 -0.1277948 -0.0889708 0.2232386 2.3605318 -0.1268738 -0.3414854 -0.3418443 2.2693709 48 Hg 1.8203567 0.1277948 0.0889708 -0.2232386 2.3605318 -0.1268738 0.3414854 -0.3418443 2.2693709 49 Hg 1.8203567 0.1277948 -0.0889708 -0.2232386 2.3605318 0.1268738 -0.3414854 0.3418443 2.2693709 50 Hg 1.9868806 0.1809486 -0.1330752 0.0076601 2.2851775 0.3736331 0.0210298 0.1105012 2.0935867 51 Hg 1.9868806 0.1809486 0.1330752 0.0076601 2.2851775 -0.3736331 -0.0210298 -0.1105012 2.0935867 52 Hg 1.9868806 -0.1809486 -0.1330752 -0.0076601 2.2851775 -0.3736331 0.0210298 -0.1105012 2.0935867 53 Hg 1.9868806 -0.1809486 0.1330752 -0.0076601 2.2851775 0.3736331 -0.0210298 0.1105012 2.0935867 54 Hg 1.9868806 0.1809486 -0.1330752 0.0076601 2.2851775 0.3736331 0.0210298 0.1105012 2.0935867 55 Hg 1.9868806 0.1809486 0.1330752 0.0076601 2.2851775 -0.3736331 -0.0210298 -0.1105012 2.0935867 56 Hg 1.9868806 -0.1809486 -0.1330752 -0.0076601 2.2851775 -0.3736331 0.0210298 -0.1105012 2.0935867 57 Hg 1.8588865 0.0807003 -0.0940489 -0.1525747 1.8543036 0.0479377 -0.5413772 -0.2299637 2.2621725 58 Hg 1.8588865 -0.0807003 0.0940489 0.1525747 1.8543036 0.0479377 0.5413772 -0.2299637 2.2621725 59 Hg 1.8588865 -0.0807003 -0.0940489 0.1525747 1.8543036 -0.0479377 -0.5413772 0.2299637 2.2621725 60 Hg 1.8588865 0.0807003 0.0940489 -0.1525747 1.8543036 -0.0479377 0.5413772 0.2299637 2.2621725 61 Hg 1.8588865 0.0807003 -0.0940489 -0.1525747 1.8543036 0.0479377 -0.5413772 -0.2299637 2.2621725 62 Hg 1.8588865 -0.0807003 0.0940489 0.1525747 1.8543036 0.0479377 0.5413772 -0.2299637 2.2621725 63 Hg 1.8588865 -0.0807003 -0.0940489 0.1525747 1.8543036 -0.0479377 -0.5413772 0.2299637 2.2621725 64 Hg 1.8588865 0.0807003 0.0940489 -0.1525747 1.8543036 -0.0479377 0.5413772 0.2299637 2.2621725 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.275 Solver_block: 200 / 960 - Time: 1.126 Solver_block: 300 / 960 - Time: 1.134 Solver_block: 400 / 960 - Time: 1.132 Solver_block: 500 / 960 - Time: 1.139 Solver_block: 600 / 960 - Time: 1.143 Solver_block: 700 / 960 - Time: 1.131 Solver_block: 800 / 960 - Time: 1.134 Solver_block: 900 / 960 - Time: 1.130 Solver_block: 960 / 960 - Time: 0.775 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.469 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:53:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:53:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.458444859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.123699470000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.722104090000004 Atomic positions (fractional): 1 Cl 0.81961170610306 0.09651913650955 0.22185158896039 35.453 2 Cl 0.31961170610306 0.40348086349045 0.77814841103961 35.453 3 Cl 0.18038829389694 0.59651913650955 0.27814841103961 35.453 4 Cl 0.68038829389694 0.90348086349045 0.72185158896039 35.453 5 Cl 0.18038829389694 0.90348086349045 0.77814841103961 35.453 6 Cl 0.68038829389694 0.59651913650955 0.22185158896039 35.453 7 Cl 0.81961170610306 0.40348086349045 0.72185158896039 35.453 8 Cl 0.31961170610306 0.09651913650955 0.27814841103961 35.453 9 Cl 0.53524437899236 0.08512959177913 0.10339848001880 35.453 10 Cl 0.03524437899236 0.41487040822087 0.89660151998120 35.453 11 Cl 0.46475562100764 0.58512959177913 0.39660151998120 35.453 12 Cl 0.96475562100764 0.91487040822087 0.60339848001880 35.453 13 Cl 0.46475562100764 0.91487040822087 0.89660151998120 35.453 14 Cl 0.96475562100764 0.58512959177913 0.10339848001880 35.453 15 Cl 0.53524437899236 0.41487040822087 0.60339848001880 35.453 16 Cl 0.08059399750515 0.20892012615182 0.67579164519437 35.453 17 Cl 0.24670490237878 0.15934857700845 0.95098716483635 35.453 18 Cl 0.74670490237878 0.34065142299155 0.04901283516365 35.453 19 Cl 0.75329509762122 0.65934857700845 0.54901283516365 35.453 20 Cl 0.25329509762122 0.84065142299155 0.45098716483635 35.453 21 Cl 0.75329509762122 0.84065142299155 0.04901283516365 35.453 22 Cl 0.25329509762122 0.65934857700845 0.95098716483635 35.453 23 Cl 0.24670490237878 0.34065142299155 0.45098716483635 35.453 24 Cl 0.74670490237878 0.15934857700845 0.54901283516365 35.453 25 Cl 0.58059399750515 0.20892012615182 0.82420835480563 35.453 26 Cl 0.08059399750515 0.29107987384818 0.17579164519437 35.453 27 Cl 0.41940600249485 0.70892012615182 0.67579164519437 35.453 28 Cl 0.91940600249485 0.79107987384818 0.32420835480563 35.453 29 Cl 0.41940600249485 0.79107987384818 0.17579164519437 35.453 30 Cl 0.91940600249485 0.70892012615182 0.82420835480563 35.453 31 Cl 0.58059399750515 0.29107987384818 0.32420835480563 35.453 32 Cl 0.03524437899236 0.08512959177913 0.39660151998120 35.453 33 Te 0.91339005818475 0.10923084385764 0.90308811072878 127.600 34 Te 0.41339005818475 0.39076915614236 0.09691188927122 127.600 35 Te 0.08660994181525 0.60923084385764 0.59691188927122 127.600 36 Te 0.58660994181525 0.89076915614236 0.40308811072878 127.600 37 Te 0.08660994181525 0.89076915614236 0.09691188927122 127.600 38 Te 0.58660994181525 0.60923084385764 0.90308811072878 127.600 39 Te 0.91339005818475 0.39076915614236 0.40308811072878 127.600 40 Te 0.41339005818475 0.10923084385764 0.59691188927122 127.600 41 Hg 0.07952893282703 0.09062768195208 0.18363094987243 200.590 42 Hg 0.81080262911819 0.31758378057330 0.22838190733771 200.590 43 Hg 0.68919737088181 0.68241621942670 0.72838190733771 200.590 44 Hg 0.18919737088181 0.81758378057330 0.27161809266229 200.590 45 Hg 0.68919737088181 0.81758378057330 0.22838190733771 200.590 46 Hg 0.18919737088181 0.68241621942670 0.77161809266229 200.590 47 Hg 0.31080262911819 0.31758378057330 0.27161809266229 200.590 48 Hg 0.81080262911819 0.18241621942670 0.72838190733771 200.590 49 Hg 0.31080262911819 0.18241621942670 0.77161809266229 200.590 50 Hg 0.57952893282703 0.40937231804792 0.81636905012757 200.590 51 Hg 0.92047106717297 0.59062768195208 0.31636905012757 200.590 52 Hg 0.42047106717297 0.90937231804792 0.68363094987243 200.590 53 Hg 0.92047106717297 0.90937231804792 0.81636905012757 200.590 54 Hg 0.42047106717297 0.59062768195208 0.18363094987243 200.590 55 Hg 0.07952893282703 0.40937231804792 0.68363094987243 200.590 56 Hg 0.57952893282703 0.09062768195208 0.31636905012757 200.590 57 Hg 0.71926707739547 0.08153779115159 0.01492739822846 200.590 58 Hg 0.21926707739547 0.41846220884841 0.98507260177154 200.590 59 Hg 0.28073292260453 0.58153779115159 0.48507260177154 200.590 60 Hg 0.78073292260453 0.91846220884841 0.51492739822846 200.590 61 Hg 0.28073292260453 0.91846220884841 0.98507260177154 200.590 62 Hg 0.78073292260453 0.58153779115159 0.01492739822846 200.590 63 Hg 0.71926707739547 0.41846220884841 0.51492739822846 200.590 64 Hg 0.21926707739547 0.08153779115159 0.48507260177154 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.916889719999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.123699470000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.722104090000004 Atomic positions (fractional): 1 Cl 0.40980585305153 0.09651913650955 0.22185158896039 35.453 > 1 2 Cl 0.90980585305153 0.09651913650955 0.22185158896039 35.453 > 1 3 Cl 0.15980585305153 0.40348086349045 0.77814841103961 35.453 > 3 4 Cl 0.65980585305153 0.40348086349045 0.77814841103961 35.453 > 3 5 Cl 0.09019414694847 0.59651913650955 0.27814841103961 35.453 > 5 6 Cl 0.59019414694847 0.59651913650955 0.27814841103961 35.453 > 5 7 Cl 0.34019414694847 0.90348086349045 0.72185158896039 35.453 > 7 8 Cl 0.84019414694847 0.90348086349045 0.72185158896039 35.453 > 7 9 Cl 0.09019414694847 0.90348086349045 0.77814841103961 35.453 > 9 10 Cl 0.59019414694847 0.90348086349045 0.77814841103961 35.453 > 9 11 Cl 0.34019414694847 0.59651913650955 0.22185158896039 35.453 > 11 12 Cl 0.84019414694847 0.59651913650955 0.22185158896039 35.453 > 11 13 Cl 0.40980585305153 0.40348086349045 0.72185158896039 35.453 > 13 14 Cl 0.90980585305153 0.40348086349045 0.72185158896039 35.453 > 13 15 Cl 0.15980585305153 0.09651913650955 0.27814841103961 35.453 > 15 16 Cl 0.65980585305153 0.09651913650955 0.27814841103961 35.453 > 15 17 Cl 0.26762218949618 0.08512959177913 0.10339848001880 35.453 > 17 18 Cl 0.76762218949618 0.08512959177913 0.10339848001880 35.453 > 17 19 Cl 0.01762218949618 0.41487040822087 0.89660151998120 35.453 > 19 20 Cl 0.51762218949618 0.41487040822087 0.89660151998120 35.453 > 19 21 Cl 0.23237781050382 0.58512959177913 0.39660151998120 35.453 > 21 22 Cl 0.73237781050382 0.58512959177913 0.39660151998120 35.453 > 21 23 Cl 0.48237781050382 0.91487040822087 0.60339848001880 35.453 > 23 24 Cl 0.98237781050382 0.91487040822087 0.60339848001880 35.453 > 23 25 Cl 0.23237781050382 0.91487040822087 0.89660151998120 35.453 > 25 26 Cl 0.73237781050382 0.91487040822087 0.89660151998120 35.453 > 25 27 Cl 0.48237781050382 0.58512959177913 0.10339848001880 35.453 > 27 28 Cl 0.98237781050382 0.58512959177913 0.10339848001880 35.453 > 27 29 Cl 0.26762218949618 0.41487040822087 0.60339848001880 35.453 > 29 30 Cl 0.76762218949618 0.41487040822087 0.60339848001880 35.453 > 29 31 Cl 0.04029699875257 0.20892012615182 0.67579164519437 35.453 > 31 32 Cl 0.54029699875257 0.20892012615182 0.67579164519437 35.453 > 31 33 Cl 0.12335245118939 0.15934857700845 0.95098716483635 35.453 > 33 34 Cl 0.62335245118939 0.15934857700845 0.95098716483635 35.453 > 33 35 Cl 0.37335245118939 0.34065142299155 0.04901283516365 35.453 > 35 36 Cl 0.87335245118939 0.34065142299155 0.04901283516365 35.453 > 35 37 Cl 0.37664754881061 0.65934857700845 0.54901283516365 35.453 > 37 38 Cl 0.87664754881061 0.65934857700845 0.54901283516365 35.453 > 37 39 Cl 0.12664754881061 0.84065142299155 0.45098716483635 35.453 > 39 40 Cl 0.62664754881061 0.84065142299155 0.45098716483635 35.453 > 39 41 Cl 0.37664754881061 0.84065142299155 0.04901283516365 35.453 > 41 42 Cl 0.87664754881061 0.84065142299155 0.04901283516365 35.453 > 41 43 Cl 0.12664754881061 0.65934857700845 0.95098716483635 35.453 > 43 44 Cl 0.62664754881061 0.65934857700845 0.95098716483635 35.453 > 43 45 Cl 0.12335245118939 0.34065142299155 0.45098716483635 35.453 > 45 46 Cl 0.62335245118939 0.34065142299155 0.45098716483635 35.453 > 45 47 Cl 0.37335245118939 0.15934857700845 0.54901283516365 35.453 > 47 48 Cl 0.87335245118939 0.15934857700845 0.54901283516365 35.453 > 47 49 Cl 0.29029699875257 0.20892012615182 0.82420835480563 35.453 > 49 50 Cl 0.79029699875257 0.20892012615182 0.82420835480563 35.453 > 49 51 Cl 0.04029699875257 0.29107987384818 0.17579164519437 35.453 > 51 52 Cl 0.54029699875257 0.29107987384818 0.17579164519437 35.453 > 51 53 Cl 0.20970300124743 0.70892012615182 0.67579164519437 35.453 > 53 54 Cl 0.70970300124743 0.70892012615182 0.67579164519437 35.453 > 53 55 Cl 0.45970300124743 0.79107987384818 0.32420835480563 35.453 > 55 56 Cl 0.95970300124743 0.79107987384818 0.32420835480563 35.453 > 55 57 Cl 0.20970300124743 0.79107987384818 0.17579164519437 35.453 > 57 58 Cl 0.70970300124743 0.79107987384818 0.17579164519437 35.453 > 57 59 Cl 0.45970300124743 0.70892012615182 0.82420835480563 35.453 > 59 60 Cl 0.95970300124743 0.70892012615182 0.82420835480563 35.453 > 59 61 Cl 0.29029699875257 0.29107987384818 0.32420835480563 35.453 > 61 62 Cl 0.79029699875257 0.29107987384818 0.32420835480563 35.453 > 61 63 Cl 0.01762218949618 0.08512959177913 0.39660151998120 35.453 > 63 64 Cl 0.51762218949618 0.08512959177913 0.39660151998120 35.453 > 63 65 Te 0.45669502909238 0.10923084385764 0.90308811072878 127.600 > 65 66 Te 0.95669502909238 0.10923084385764 0.90308811072878 127.600 > 65 67 Te 0.20669502909238 0.39076915614236 0.09691188927122 127.600 > 67 68 Te 0.70669502909238 0.39076915614236 0.09691188927122 127.600 > 67 69 Te 0.04330497090762 0.60923084385764 0.59691188927122 127.600 > 69 70 Te 0.54330497090762 0.60923084385764 0.59691188927122 127.600 > 69 71 Te 0.29330497090762 0.89076915614236 0.40308811072878 127.600 > 71 72 Te 0.79330497090762 0.89076915614236 0.40308811072878 127.600 > 71 73 Te 0.04330497090762 0.89076915614236 0.09691188927122 127.600 > 73 74 Te 0.54330497090762 0.89076915614236 0.09691188927122 127.600 > 73 75 Te 0.29330497090762 0.60923084385764 0.90308811072878 127.600 > 75 76 Te 0.79330497090762 0.60923084385764 0.90308811072878 127.600 > 75 77 Te 0.45669502909238 0.39076915614236 0.40308811072878 127.600 > 77 78 Te 0.95669502909238 0.39076915614236 0.40308811072878 127.600 > 77 79 Te 0.20669502909238 0.10923084385764 0.59691188927122 127.600 > 79 80 Te 0.70669502909238 0.10923084385764 0.59691188927122 127.600 > 79 81 Hg 0.03976446641351 0.09062768195208 0.18363094987243 200.590 > 81 82 Hg 0.53976446641351 0.09062768195208 0.18363094987243 200.590 > 81 83 Hg 0.40540131455910 0.31758378057330 0.22838190733771 200.590 > 83 84 Hg 0.90540131455910 0.31758378057330 0.22838190733771 200.590 > 83 85 Hg 0.34459868544090 0.68241621942670 0.72838190733771 200.590 > 85 86 Hg 0.84459868544090 0.68241621942670 0.72838190733771 200.590 > 85 87 Hg 0.09459868544090 0.81758378057330 0.27161809266229 200.590 > 87 88 Hg 0.59459868544090 0.81758378057330 0.27161809266229 200.590 > 87 89 Hg 0.34459868544090 0.81758378057330 0.22838190733771 200.590 > 89 90 Hg 0.84459868544090 0.81758378057330 0.22838190733771 200.590 > 89 91 Hg 0.09459868544090 0.68241621942670 0.77161809266229 200.590 > 91 92 Hg 0.59459868544090 0.68241621942670 0.77161809266229 200.590 > 91 93 Hg 0.15540131455910 0.31758378057330 0.27161809266229 200.590 > 93 94 Hg 0.65540131455910 0.31758378057330 0.27161809266229 200.590 > 93 95 Hg 0.40540131455910 0.18241621942670 0.72838190733771 200.590 > 95 96 Hg 0.90540131455910 0.18241621942670 0.72838190733771 200.590 > 95 97 Hg 0.15540131455910 0.18241621942670 0.77161809266229 200.590 > 97 98 Hg 0.65540131455910 0.18241621942670 0.77161809266229 200.590 > 97 99 Hg 0.28976446641351 0.40937231804792 0.81636905012757 200.590 > 99 100 Hg 0.78976446641351 0.40937231804792 0.81636905012757 200.590 > 99 101 Hg 0.46023553358649 0.59062768195208 0.31636905012757 200.590 > 101 102 Hg 0.96023553358649 0.59062768195208 0.31636905012757 200.590 > 101 103 Hg 0.21023553358649 0.90937231804792 0.68363094987243 200.590 > 103 104 Hg 0.71023553358649 0.90937231804792 0.68363094987243 200.590 > 103 105 Hg 0.46023553358649 0.90937231804792 0.81636905012757 200.590 > 105 106 Hg 0.96023553358649 0.90937231804792 0.81636905012757 200.590 > 105 107 Hg 0.21023553358649 0.59062768195208 0.18363094987243 200.590 > 107 108 Hg 0.71023553358649 0.59062768195208 0.18363094987243 200.590 > 107 109 Hg 0.03976446641351 0.40937231804792 0.68363094987243 200.590 > 109 110 Hg 0.53976446641351 0.40937231804792 0.68363094987243 200.590 > 109 111 Hg 0.28976446641351 0.09062768195208 0.31636905012757 200.590 > 111 112 Hg 0.78976446641351 0.09062768195208 0.31636905012757 200.590 > 111 113 Hg 0.35963353869774 0.08153779115159 0.01492739822846 200.590 > 113 114 Hg 0.85963353869774 0.08153779115159 0.01492739822846 200.590 > 113 115 Hg 0.10963353869773 0.41846220884841 0.98507260177154 200.590 > 115 116 Hg 0.60963353869773 0.41846220884841 0.98507260177154 200.590 > 115 117 Hg 0.14036646130226 0.58153779115159 0.48507260177154 200.590 > 117 118 Hg 0.64036646130226 0.58153779115159 0.48507260177154 200.590 > 117 119 Hg 0.39036646130226 0.91846220884841 0.51492739822846 200.590 > 119 120 Hg 0.89036646130226 0.91846220884841 0.51492739822846 200.590 > 119 121 Hg 0.14036646130226 0.91846220884841 0.98507260177154 200.590 > 121 122 Hg 0.64036646130226 0.91846220884841 0.98507260177154 200.590 > 121 123 Hg 0.39036646130226 0.58153779115159 0.01492739822846 200.590 > 123 124 Hg 0.89036646130226 0.58153779115159 0.01492739822846 200.590 > 123 125 Hg 0.35963353869774 0.41846220884841 0.51492739822846 200.590 > 125 126 Hg 0.85963353869774 0.41846220884841 0.51492739822846 200.590 > 125 127 Hg 0.10963353869773 0.08153779115159 0.48507260177154 200.590 > 127 128 Hg 0.60963353869773 0.08153779115159 0.48507260177154 200.590 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9864110 0.0000000 0.0000000 0.0000000 5.2646783 0.0000000 0.0000000 0.0000000 5.6311037 -------------------------- Born effective charges -------------------------- 1 Cl -1.9813556 -0.0005466 0.0618187 -0.0404656 -1.9437444 -0.1560209 0.0481451 -0.2763484 -1.6416757 2 Cl -1.9813556 0.0005466 -0.0618187 0.0404656 -1.9437444 -0.1560209 -0.0481451 -0.2763484 -1.6416757 3 Cl -1.9813556 0.0005466 0.0618187 0.0404656 -1.9437444 0.1560209 0.0481451 0.2763484 -1.6416757 4 Cl -1.9813556 -0.0005466 -0.0618187 -0.0404656 -1.9437444 0.1560209 -0.0481451 0.2763484 -1.6416757 5 Cl -1.9813556 -0.0005466 0.0618187 -0.0404656 -1.9437444 -0.1560209 0.0481451 -0.2763484 -1.6416757 6 Cl -1.9813556 0.0005466 -0.0618187 0.0404656 -1.9437444 -0.1560209 -0.0481451 -0.2763484 -1.6416757 7 Cl -1.9813556 0.0005466 0.0618187 0.0404656 -1.9437444 0.1560209 0.0481451 0.2763484 -1.6416757 8 Cl -1.9813556 -0.0005466 -0.0618187 -0.0404656 -1.9437444 0.1560209 -0.0481451 0.2763484 -1.6416757 9 Cl -1.3161877 0.0310758 0.3019215 0.0407467 -0.7161115 0.0961783 0.3378147 0.0258280 -1.7709389 10 Cl -1.3161877 -0.0310758 -0.3019215 -0.0407467 -0.7161115 0.0961783 -0.3378147 0.0258280 -1.7709389 11 Cl -1.3161877 -0.0310758 0.3019215 -0.0407467 -0.7161115 -0.0961783 0.3378147 -0.0258280 -1.7709389 12 Cl -1.3161877 0.0310758 -0.3019215 0.0407467 -0.7161115 -0.0961783 -0.3378147 -0.0258280 -1.7709389 13 Cl -1.3161877 0.0310758 0.3019215 0.0407467 -0.7161115 0.0961783 0.3378147 0.0258280 -1.7709389 14 Cl -1.3161877 -0.0310758 -0.3019215 -0.0407467 -0.7161115 0.0961783 -0.3378147 0.0258280 -1.7709389 15 Cl -1.3161877 -0.0310758 0.3019215 -0.0407467 -0.7161115 -0.0961783 0.3378147 -0.0258280 -1.7709389 16 Cl -1.6559438 -0.0271852 0.0650326 0.2396036 -1.9436144 0.1955437 0.3265011 -0.0916555 -0.9431060 17 Cl -0.8062610 -0.2404503 0.3555704 -0.0478452 -1.7584367 0.1333370 0.3612876 0.1231201 -1.8193645 18 Cl -0.8062610 0.2404503 -0.3555704 0.0478452 -1.7584367 0.1333370 -0.3612876 0.1231201 -1.8193645 19 Cl -0.8062610 0.2404503 0.3555704 0.0478452 -1.7584367 -0.1333370 0.3612876 -0.1231201 -1.8193645 20 Cl -0.8062610 -0.2404503 -0.3555704 -0.0478452 -1.7584367 -0.1333370 -0.3612876 -0.1231201 -1.8193645 21 Cl -0.8062610 -0.2404503 0.3555704 -0.0478452 -1.7584367 0.1333370 0.3612876 0.1231201 -1.8193645 22 Cl -0.8062610 0.2404503 -0.3555704 0.0478452 -1.7584367 0.1333370 -0.3612876 0.1231201 -1.8193645 23 Cl -0.8062610 0.2404503 0.3555704 0.0478452 -1.7584367 -0.1333370 0.3612876 -0.1231201 -1.8193645 24 Cl -0.8062610 -0.2404503 -0.3555704 -0.0478452 -1.7584367 -0.1333370 -0.3612876 -0.1231201 -1.8193645 25 Cl -1.6559438 -0.0271852 -0.0650326 0.2396036 -1.9436144 -0.1955437 -0.3265011 0.0916555 -0.9431060 26 Cl -1.6559438 0.0271852 0.0650326 -0.2396036 -1.9436144 -0.1955437 0.3265011 0.0916555 -0.9431060 27 Cl -1.6559438 0.0271852 -0.0650326 -0.2396036 -1.9436144 0.1955437 -0.3265011 -0.0916555 -0.9431060 28 Cl -1.6559438 -0.0271852 0.0650326 0.2396036 -1.9436144 0.1955437 0.3265011 -0.0916555 -0.9431060 29 Cl -1.6559438 -0.0271852 -0.0650326 0.2396036 -1.9436144 -0.1955437 -0.3265011 0.0916555 -0.9431060 30 Cl -1.6559438 0.0271852 0.0650326 -0.2396036 -1.9436144 -0.1955437 0.3265011 0.0916555 -0.9431060 31 Cl -1.6559438 0.0271852 -0.0650326 -0.2396036 -1.9436144 0.1955437 -0.3265011 -0.0916555 -0.9431060 32 Cl -1.3161877 0.0310758 -0.3019215 0.0407467 -0.7161115 -0.0961783 -0.3378147 -0.0258280 -1.7709389 33 Te 0.0936243 0.2632229 -0.1828650 0.2434621 -0.1381059 0.1026769 -0.0588932 -0.0194555 -0.4500450 34 Te 0.0936243 -0.2632229 0.1828650 -0.2434621 -0.1381059 0.1026769 0.0588932 -0.0194555 -0.4500450 35 Te 0.0936243 -0.2632229 -0.1828650 -0.2434621 -0.1381059 -0.1026769 -0.0588932 0.0194555 -0.4500450 36 Te 0.0936243 0.2632229 0.1828650 0.2434621 -0.1381059 -0.1026769 0.0588932 0.0194555 -0.4500450 37 Te 0.0936243 0.2632229 -0.1828650 0.2434621 -0.1381059 0.1026769 -0.0588932 -0.0194555 -0.4500450 38 Te 0.0936243 -0.2632229 0.1828650 -0.2434621 -0.1381059 0.1026769 0.0588932 -0.0194555 -0.4500450 39 Te 0.0936243 -0.2632229 -0.1828650 -0.2434621 -0.1381059 -0.1026769 -0.0588932 0.0194555 -0.4500450 40 Te 0.0936243 0.2632229 0.1828650 0.2434621 -0.1381059 -0.1026769 0.0588932 0.0194555 -0.4500450 41 Hg 1.9868806 -0.1809486 0.1330752 -0.0076601 2.2851775 0.3736331 -0.0210298 0.1105012 2.0935867 42 Hg 1.8203567 -0.1277948 0.0889708 0.2232386 2.3605318 0.1268738 0.3414854 0.3418443 2.2693709 43 Hg 1.8203567 -0.1277948 -0.0889708 0.2232386 2.3605318 -0.1268738 -0.3414854 -0.3418443 2.2693709 44 Hg 1.8203567 0.1277948 0.0889708 -0.2232386 2.3605318 -0.1268738 0.3414854 -0.3418443 2.2693709 45 Hg 1.8203567 0.1277948 -0.0889708 -0.2232386 2.3605318 0.1268738 -0.3414854 0.3418443 2.2693709 46 Hg 1.8203567 -0.1277948 0.0889708 0.2232386 2.3605318 0.1268738 0.3414854 0.3418443 2.2693709 47 Hg 1.8203567 -0.1277948 -0.0889708 0.2232386 2.3605318 -0.1268738 -0.3414854 -0.3418443 2.2693709 48 Hg 1.8203567 0.1277948 0.0889708 -0.2232386 2.3605318 -0.1268738 0.3414854 -0.3418443 2.2693709 49 Hg 1.8203567 0.1277948 -0.0889708 -0.2232386 2.3605318 0.1268738 -0.3414854 0.3418443 2.2693709 50 Hg 1.9868806 0.1809486 -0.1330752 0.0076601 2.2851775 0.3736331 0.0210298 0.1105012 2.0935867 51 Hg 1.9868806 0.1809486 0.1330752 0.0076601 2.2851775 -0.3736331 -0.0210298 -0.1105012 2.0935867 52 Hg 1.9868806 -0.1809486 -0.1330752 -0.0076601 2.2851775 -0.3736331 0.0210298 -0.1105012 2.0935867 53 Hg 1.9868806 -0.1809486 0.1330752 -0.0076601 2.2851775 0.3736331 -0.0210298 0.1105012 2.0935867 54 Hg 1.9868806 0.1809486 -0.1330752 0.0076601 2.2851775 0.3736331 0.0210298 0.1105012 2.0935867 55 Hg 1.9868806 0.1809486 0.1330752 0.0076601 2.2851775 -0.3736331 -0.0210298 -0.1105012 2.0935867 56 Hg 1.9868806 -0.1809486 -0.1330752 -0.0076601 2.2851775 -0.3736331 0.0210298 -0.1105012 2.0935867 57 Hg 1.8588865 0.0807003 -0.0940489 -0.1525747 1.8543036 0.0479377 -0.5413772 -0.2299637 2.2621725 58 Hg 1.8588865 -0.0807003 0.0940489 0.1525747 1.8543036 0.0479377 0.5413772 -0.2299637 2.2621725 59 Hg 1.8588865 -0.0807003 -0.0940489 0.1525747 1.8543036 -0.0479377 -0.5413772 0.2299637 2.2621725 60 Hg 1.8588865 0.0807003 0.0940489 -0.1525747 1.8543036 -0.0479377 0.5413772 0.2299637 2.2621725 61 Hg 1.8588865 0.0807003 -0.0940489 -0.1525747 1.8543036 0.0479377 -0.5413772 -0.2299637 2.2621725 62 Hg 1.8588865 -0.0807003 0.0940489 0.1525747 1.8543036 0.0479377 0.5413772 -0.2299637 2.2621725 63 Hg 1.8588865 -0.0807003 -0.0940489 0.1525747 1.8543036 -0.0479377 -0.5413772 0.2299637 2.2621725 64 Hg 1.8588865 0.0807003 0.0940489 -0.1525747 1.8543036 -0.0479377 0.5413772 0.2299637 2.2621725 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 83, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:54:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:54:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.458444859999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.123699470000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.722104090000004 Atomic positions (fractional): 1 Cl 0.81961170610306 0.09651913650955 0.22185158896039 35.453 2 Cl 0.31961170610306 0.40348086349045 0.77814841103961 35.453 3 Cl 0.18038829389694 0.59651913650955 0.27814841103961 35.453 4 Cl 0.68038829389694 0.90348086349045 0.72185158896039 35.453 5 Cl 0.18038829389694 0.90348086349045 0.77814841103961 35.453 6 Cl 0.68038829389694 0.59651913650955 0.22185158896039 35.453 7 Cl 0.81961170610306 0.40348086349045 0.72185158896039 35.453 8 Cl 0.31961170610306 0.09651913650955 0.27814841103961 35.453 9 Cl 0.53524437899236 0.08512959177913 0.10339848001880 35.453 10 Cl 0.03524437899236 0.41487040822087 0.89660151998120 35.453 11 Cl 0.46475562100764 0.58512959177913 0.39660151998120 35.453 12 Cl 0.96475562100764 0.91487040822087 0.60339848001880 35.453 13 Cl 0.46475562100764 0.91487040822087 0.89660151998120 35.453 14 Cl 0.96475562100764 0.58512959177913 0.10339848001880 35.453 15 Cl 0.53524437899236 0.41487040822087 0.60339848001880 35.453 16 Cl 0.08059399750515 0.20892012615182 0.67579164519437 35.453 17 Cl 0.24670490237878 0.15934857700845 0.95098716483635 35.453 18 Cl 0.74670490237878 0.34065142299155 0.04901283516365 35.453 19 Cl 0.75329509762122 0.65934857700845 0.54901283516365 35.453 20 Cl 0.25329509762122 0.84065142299155 0.45098716483635 35.453 21 Cl 0.75329509762122 0.84065142299155 0.04901283516365 35.453 22 Cl 0.25329509762122 0.65934857700845 0.95098716483635 35.453 23 Cl 0.24670490237878 0.34065142299155 0.45098716483635 35.453 24 Cl 0.74670490237878 0.15934857700845 0.54901283516365 35.453 25 Cl 0.58059399750515 0.20892012615182 0.82420835480563 35.453 26 Cl 0.08059399750515 0.29107987384818 0.17579164519437 35.453 27 Cl 0.41940600249485 0.70892012615182 0.67579164519437 35.453 28 Cl 0.91940600249485 0.79107987384818 0.32420835480563 35.453 29 Cl 0.41940600249485 0.79107987384818 0.17579164519437 35.453 30 Cl 0.91940600249485 0.70892012615182 0.82420835480563 35.453 31 Cl 0.58059399750515 0.29107987384818 0.32420835480563 35.453 32 Cl 0.03524437899236 0.08512959177913 0.39660151998120 35.453 33 Te 0.91339005818475 0.10923084385764 0.90308811072878 127.600 34 Te 0.41339005818475 0.39076915614236 0.09691188927122 127.600 35 Te 0.08660994181525 0.60923084385764 0.59691188927122 127.600 36 Te 0.58660994181525 0.89076915614236 0.40308811072878 127.600 37 Te 0.08660994181525 0.89076915614236 0.09691188927122 127.600 38 Te 0.58660994181525 0.60923084385764 0.90308811072878 127.600 39 Te 0.91339005818475 0.39076915614236 0.40308811072878 127.600 40 Te 0.41339005818475 0.10923084385764 0.59691188927122 127.600 41 Hg 0.07952893282703 0.09062768195208 0.18363094987243 200.590 42 Hg 0.81080262911819 0.31758378057330 0.22838190733771 200.590 43 Hg 0.68919737088181 0.68241621942670 0.72838190733771 200.590 44 Hg 0.18919737088181 0.81758378057330 0.27161809266229 200.590 45 Hg 0.68919737088181 0.81758378057330 0.22838190733771 200.590 46 Hg 0.18919737088181 0.68241621942670 0.77161809266229 200.590 47 Hg 0.31080262911819 0.31758378057330 0.27161809266229 200.590 48 Hg 0.81080262911819 0.18241621942670 0.72838190733771 200.590 49 Hg 0.31080262911819 0.18241621942670 0.77161809266229 200.590 50 Hg 0.57952893282703 0.40937231804792 0.81636905012757 200.590 51 Hg 0.92047106717297 0.59062768195208 0.31636905012757 200.590 52 Hg 0.42047106717297 0.90937231804792 0.68363094987243 200.590 53 Hg 0.92047106717297 0.90937231804792 0.81636905012757 200.590 54 Hg 0.42047106717297 0.59062768195208 0.18363094987243 200.590 55 Hg 0.07952893282703 0.40937231804792 0.68363094987243 200.590 56 Hg 0.57952893282703 0.09062768195208 0.31636905012757 200.590 57 Hg 0.71926707739547 0.08153779115159 0.01492739822846 200.590 58 Hg 0.21926707739547 0.41846220884841 0.98507260177154 200.590 59 Hg 0.28073292260453 0.58153779115159 0.48507260177154 200.590 60 Hg 0.78073292260453 0.91846220884841 0.51492739822846 200.590 61 Hg 0.28073292260453 0.91846220884841 0.98507260177154 200.590 62 Hg 0.78073292260453 0.58153779115159 0.01492739822846 200.590 63 Hg 0.71926707739547 0.41846220884841 0.51492739822846 200.590 64 Hg 0.21926707739547 0.08153779115159 0.48507260177154 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.916889719999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.123699470000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.722104090000004 Atomic positions (fractional): 1 Cl 0.40980585305153 0.09651913650955 0.22185158896039 35.453 > 1 2 Cl 0.90980585305153 0.09651913650955 0.22185158896039 35.453 > 1 3 Cl 0.15980585305153 0.40348086349045 0.77814841103961 35.453 > 3 4 Cl 0.65980585305153 0.40348086349045 0.77814841103961 35.453 > 3 5 Cl 0.09019414694847 0.59651913650955 0.27814841103961 35.453 > 5 6 Cl 0.59019414694847 0.59651913650955 0.27814841103961 35.453 > 5 7 Cl 0.34019414694847 0.90348086349045 0.72185158896039 35.453 > 7 8 Cl 0.84019414694847 0.90348086349045 0.72185158896039 35.453 > 7 9 Cl 0.09019414694847 0.90348086349045 0.77814841103961 35.453 > 9 10 Cl 0.59019414694847 0.90348086349045 0.77814841103961 35.453 > 9 11 Cl 0.34019414694847 0.59651913650955 0.22185158896039 35.453 > 11 12 Cl 0.84019414694847 0.59651913650955 0.22185158896039 35.453 > 11 13 Cl 0.40980585305153 0.40348086349045 0.72185158896039 35.453 > 13 14 Cl 0.90980585305153 0.40348086349045 0.72185158896039 35.453 > 13 15 Cl 0.15980585305153 0.09651913650955 0.27814841103961 35.453 > 15 16 Cl 0.65980585305153 0.09651913650955 0.27814841103961 35.453 > 15 17 Cl 0.26762218949618 0.08512959177913 0.10339848001880 35.453 > 17 18 Cl 0.76762218949618 0.08512959177913 0.10339848001880 35.453 > 17 19 Cl 0.01762218949618 0.41487040822087 0.89660151998120 35.453 > 19 20 Cl 0.51762218949618 0.41487040822087 0.89660151998120 35.453 > 19 21 Cl 0.23237781050382 0.58512959177913 0.39660151998120 35.453 > 21 22 Cl 0.73237781050382 0.58512959177913 0.39660151998120 35.453 > 21 23 Cl 0.48237781050382 0.91487040822087 0.60339848001880 35.453 > 23 24 Cl 0.98237781050382 0.91487040822087 0.60339848001880 35.453 > 23 25 Cl 0.23237781050382 0.91487040822087 0.89660151998120 35.453 > 25 26 Cl 0.73237781050382 0.91487040822087 0.89660151998120 35.453 > 25 27 Cl 0.48237781050382 0.58512959177913 0.10339848001880 35.453 > 27 28 Cl 0.98237781050382 0.58512959177913 0.10339848001880 35.453 > 27 29 Cl 0.26762218949618 0.41487040822087 0.60339848001880 35.453 > 29 30 Cl 0.76762218949618 0.41487040822087 0.60339848001880 35.453 > 29 31 Cl 0.04029699875257 0.20892012615182 0.67579164519437 35.453 > 31 32 Cl 0.54029699875257 0.20892012615182 0.67579164519437 35.453 > 31 33 Cl 0.12335245118939 0.15934857700845 0.95098716483635 35.453 > 33 34 Cl 0.62335245118939 0.15934857700845 0.95098716483635 35.453 > 33 35 Cl 0.37335245118939 0.34065142299155 0.04901283516365 35.453 > 35 36 Cl 0.87335245118939 0.34065142299155 0.04901283516365 35.453 > 35 37 Cl 0.37664754881061 0.65934857700845 0.54901283516365 35.453 > 37 38 Cl 0.87664754881061 0.65934857700845 0.54901283516365 35.453 > 37 39 Cl 0.12664754881061 0.84065142299155 0.45098716483635 35.453 > 39 40 Cl 0.62664754881061 0.84065142299155 0.45098716483635 35.453 > 39 41 Cl 0.37664754881061 0.84065142299155 0.04901283516365 35.453 > 41 42 Cl 0.87664754881061 0.84065142299155 0.04901283516365 35.453 > 41 43 Cl 0.12664754881061 0.65934857700845 0.95098716483635 35.453 > 43 44 Cl 0.62664754881061 0.65934857700845 0.95098716483635 35.453 > 43 45 Cl 0.12335245118939 0.34065142299155 0.45098716483635 35.453 > 45 46 Cl 0.62335245118939 0.34065142299155 0.45098716483635 35.453 > 45 47 Cl 0.37335245118939 0.15934857700845 0.54901283516365 35.453 > 47 48 Cl 0.87335245118939 0.15934857700845 0.54901283516365 35.453 > 47 49 Cl 0.29029699875257 0.20892012615182 0.82420835480563 35.453 > 49 50 Cl 0.79029699875257 0.20892012615182 0.82420835480563 35.453 > 49 51 Cl 0.04029699875257 0.29107987384818 0.17579164519437 35.453 > 51 52 Cl 0.54029699875257 0.29107987384818 0.17579164519437 35.453 > 51 53 Cl 0.20970300124743 0.70892012615182 0.67579164519437 35.453 > 53 54 Cl 0.70970300124743 0.70892012615182 0.67579164519437 35.453 > 53 55 Cl 0.45970300124743 0.79107987384818 0.32420835480563 35.453 > 55 56 Cl 0.95970300124743 0.79107987384818 0.32420835480563 35.453 > 55 57 Cl 0.20970300124743 0.79107987384818 0.17579164519437 35.453 > 57 58 Cl 0.70970300124743 0.79107987384818 0.17579164519437 35.453 > 57 59 Cl 0.45970300124743 0.70892012615182 0.82420835480563 35.453 > 59 60 Cl 0.95970300124743 0.70892012615182 0.82420835480563 35.453 > 59 61 Cl 0.29029699875257 0.29107987384818 0.32420835480563 35.453 > 61 62 Cl 0.79029699875257 0.29107987384818 0.32420835480563 35.453 > 61 63 Cl 0.01762218949618 0.08512959177913 0.39660151998120 35.453 > 63 64 Cl 0.51762218949618 0.08512959177913 0.39660151998120 35.453 > 63 65 Te 0.45669502909238 0.10923084385764 0.90308811072878 127.600 > 65 66 Te 0.95669502909238 0.10923084385764 0.90308811072878 127.600 > 65 67 Te 0.20669502909238 0.39076915614236 0.09691188927122 127.600 > 67 68 Te 0.70669502909238 0.39076915614236 0.09691188927122 127.600 > 67 69 Te 0.04330497090762 0.60923084385764 0.59691188927122 127.600 > 69 70 Te 0.54330497090762 0.60923084385764 0.59691188927122 127.600 > 69 71 Te 0.29330497090762 0.89076915614236 0.40308811072878 127.600 > 71 72 Te 0.79330497090762 0.89076915614236 0.40308811072878 127.600 > 71 73 Te 0.04330497090762 0.89076915614236 0.09691188927122 127.600 > 73 74 Te 0.54330497090762 0.89076915614236 0.09691188927122 127.600 > 73 75 Te 0.29330497090762 0.60923084385764 0.90308811072878 127.600 > 75 76 Te 0.79330497090762 0.60923084385764 0.90308811072878 127.600 > 75 77 Te 0.45669502909238 0.39076915614236 0.40308811072878 127.600 > 77 78 Te 0.95669502909238 0.39076915614236 0.40308811072878 127.600 > 77 79 Te 0.20669502909238 0.10923084385764 0.59691188927122 127.600 > 79 80 Te 0.70669502909238 0.10923084385764 0.59691188927122 127.600 > 79 81 Hg 0.03976446641351 0.09062768195208 0.18363094987243 200.590 > 81 82 Hg 0.53976446641351 0.09062768195208 0.18363094987243 200.590 > 81 83 Hg 0.40540131455910 0.31758378057330 0.22838190733771 200.590 > 83 84 Hg 0.90540131455910 0.31758378057330 0.22838190733771 200.590 > 83 85 Hg 0.34459868544090 0.68241621942670 0.72838190733771 200.590 > 85 86 Hg 0.84459868544090 0.68241621942670 0.72838190733771 200.590 > 85 87 Hg 0.09459868544090 0.81758378057330 0.27161809266229 200.590 > 87 88 Hg 0.59459868544090 0.81758378057330 0.27161809266229 200.590 > 87 89 Hg 0.34459868544090 0.81758378057330 0.22838190733771 200.590 > 89 90 Hg 0.84459868544090 0.81758378057330 0.22838190733771 200.590 > 89 91 Hg 0.09459868544090 0.68241621942670 0.77161809266229 200.590 > 91 92 Hg 0.59459868544090 0.68241621942670 0.77161809266229 200.590 > 91 93 Hg 0.15540131455910 0.31758378057330 0.27161809266229 200.590 > 93 94 Hg 0.65540131455910 0.31758378057330 0.27161809266229 200.590 > 93 95 Hg 0.40540131455910 0.18241621942670 0.72838190733771 200.590 > 95 96 Hg 0.90540131455910 0.18241621942670 0.72838190733771 200.590 > 95 97 Hg 0.15540131455910 0.18241621942670 0.77161809266229 200.590 > 97 98 Hg 0.65540131455910 0.18241621942670 0.77161809266229 200.590 > 97 99 Hg 0.28976446641351 0.40937231804792 0.81636905012757 200.590 > 99 100 Hg 0.78976446641351 0.40937231804792 0.81636905012757 200.590 > 99 101 Hg 0.46023553358649 0.59062768195208 0.31636905012757 200.590 > 101 102 Hg 0.96023553358649 0.59062768195208 0.31636905012757 200.590 > 101 103 Hg 0.21023553358649 0.90937231804792 0.68363094987243 200.590 > 103 104 Hg 0.71023553358649 0.90937231804792 0.68363094987243 200.590 > 103 105 Hg 0.46023553358649 0.90937231804792 0.81636905012757 200.590 > 105 106 Hg 0.96023553358649 0.90937231804792 0.81636905012757 200.590 > 105 107 Hg 0.21023553358649 0.59062768195208 0.18363094987243 200.590 > 107 108 Hg 0.71023553358649 0.59062768195208 0.18363094987243 200.590 > 107 109 Hg 0.03976446641351 0.40937231804792 0.68363094987243 200.590 > 109 110 Hg 0.53976446641351 0.40937231804792 0.68363094987243 200.590 > 109 111 Hg 0.28976446641351 0.09062768195208 0.31636905012757 200.590 > 111 112 Hg 0.78976446641351 0.09062768195208 0.31636905012757 200.590 > 111 113 Hg 0.35963353869774 0.08153779115159 0.01492739822846 200.590 > 113 114 Hg 0.85963353869774 0.08153779115159 0.01492739822846 200.590 > 113 115 Hg 0.10963353869773 0.41846220884841 0.98507260177154 200.590 > 115 116 Hg 0.60963353869773 0.41846220884841 0.98507260177154 200.590 > 115 117 Hg 0.14036646130226 0.58153779115159 0.48507260177154 200.590 > 117 118 Hg 0.64036646130226 0.58153779115159 0.48507260177154 200.590 > 117 119 Hg 0.39036646130226 0.91846220884841 0.51492739822846 200.590 > 119 120 Hg 0.89036646130226 0.91846220884841 0.51492739822846 200.590 > 119 121 Hg 0.14036646130226 0.91846220884841 0.98507260177154 200.590 > 121 122 Hg 0.64036646130226 0.91846220884841 0.98507260177154 200.590 > 121 123 Hg 0.39036646130226 0.58153779115159 0.01492739822846 200.590 > 123 124 Hg 0.89036646130226 0.58153779115159 0.01492739822846 200.590 > 123 125 Hg 0.35963353869774 0.41846220884841 0.51492739822846 200.590 > 125 126 Hg 0.85963353869774 0.41846220884841 0.51492739822846 200.590 > 125 127 Hg 0.10963353869773 0.08153779115159 0.48507260177154 200.590 > 127 128 Hg 0.60963353869773 0.08153779115159 0.48507260177154 200.590 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9864110 0.0000000 0.0000000 0.0000000 5.2646783 0.0000000 0.0000000 0.0000000 5.6311037 -------------------------- Born effective charges -------------------------- 1 Cl -1.9813556 -0.0005466 0.0618187 -0.0404656 -1.9437444 -0.1560209 0.0481451 -0.2763484 -1.6416757 2 Cl -1.9813556 0.0005466 -0.0618187 0.0404656 -1.9437444 -0.1560209 -0.0481451 -0.2763484 -1.6416757 3 Cl -1.9813556 0.0005466 0.0618187 0.0404656 -1.9437444 0.1560209 0.0481451 0.2763484 -1.6416757 4 Cl -1.9813556 -0.0005466 -0.0618187 -0.0404656 -1.9437444 0.1560209 -0.0481451 0.2763484 -1.6416757 5 Cl -1.9813556 -0.0005466 0.0618187 -0.0404656 -1.9437444 -0.1560209 0.0481451 -0.2763484 -1.6416757 6 Cl -1.9813556 0.0005466 -0.0618187 0.0404656 -1.9437444 -0.1560209 -0.0481451 -0.2763484 -1.6416757 7 Cl -1.9813556 0.0005466 0.0618187 0.0404656 -1.9437444 0.1560209 0.0481451 0.2763484 -1.6416757 8 Cl -1.9813556 -0.0005466 -0.0618187 -0.0404656 -1.9437444 0.1560209 -0.0481451 0.2763484 -1.6416757 9 Cl -1.3161877 0.0310758 0.3019215 0.0407467 -0.7161115 0.0961783 0.3378147 0.0258280 -1.7709389 10 Cl -1.3161877 -0.0310758 -0.3019215 -0.0407467 -0.7161115 0.0961783 -0.3378147 0.0258280 -1.7709389 11 Cl -1.3161877 -0.0310758 0.3019215 -0.0407467 -0.7161115 -0.0961783 0.3378147 -0.0258280 -1.7709389 12 Cl -1.3161877 0.0310758 -0.3019215 0.0407467 -0.7161115 -0.0961783 -0.3378147 -0.0258280 -1.7709389 13 Cl -1.3161877 0.0310758 0.3019215 0.0407467 -0.7161115 0.0961783 0.3378147 0.0258280 -1.7709389 14 Cl -1.3161877 -0.0310758 -0.3019215 -0.0407467 -0.7161115 0.0961783 -0.3378147 0.0258280 -1.7709389 15 Cl -1.3161877 -0.0310758 0.3019215 -0.0407467 -0.7161115 -0.0961783 0.3378147 -0.0258280 -1.7709389 16 Cl -1.6559438 -0.0271852 0.0650326 0.2396036 -1.9436144 0.1955437 0.3265011 -0.0916555 -0.9431060 17 Cl -0.8062610 -0.2404503 0.3555704 -0.0478452 -1.7584367 0.1333370 0.3612876 0.1231201 -1.8193645 18 Cl -0.8062610 0.2404503 -0.3555704 0.0478452 -1.7584367 0.1333370 -0.3612876 0.1231201 -1.8193645 19 Cl -0.8062610 0.2404503 0.3555704 0.0478452 -1.7584367 -0.1333370 0.3612876 -0.1231201 -1.8193645 20 Cl -0.8062610 -0.2404503 -0.3555704 -0.0478452 -1.7584367 -0.1333370 -0.3612876 -0.1231201 -1.8193645 21 Cl -0.8062610 -0.2404503 0.3555704 -0.0478452 -1.7584367 0.1333370 0.3612876 0.1231201 -1.8193645 22 Cl -0.8062610 0.2404503 -0.3555704 0.0478452 -1.7584367 0.1333370 -0.3612876 0.1231201 -1.8193645 23 Cl -0.8062610 0.2404503 0.3555704 0.0478452 -1.7584367 -0.1333370 0.3612876 -0.1231201 -1.8193645 24 Cl -0.8062610 -0.2404503 -0.3555704 -0.0478452 -1.7584367 -0.1333370 -0.3612876 -0.1231201 -1.8193645 25 Cl -1.6559438 -0.0271852 -0.0650326 0.2396036 -1.9436144 -0.1955437 -0.3265011 0.0916555 -0.9431060 26 Cl -1.6559438 0.0271852 0.0650326 -0.2396036 -1.9436144 -0.1955437 0.3265011 0.0916555 -0.9431060 27 Cl -1.6559438 0.0271852 -0.0650326 -0.2396036 -1.9436144 0.1955437 -0.3265011 -0.0916555 -0.9431060 28 Cl -1.6559438 -0.0271852 0.0650326 0.2396036 -1.9436144 0.1955437 0.3265011 -0.0916555 -0.9431060 29 Cl -1.6559438 -0.0271852 -0.0650326 0.2396036 -1.9436144 -0.1955437 -0.3265011 0.0916555 -0.9431060 30 Cl -1.6559438 0.0271852 0.0650326 -0.2396036 -1.9436144 -0.1955437 0.3265011 0.0916555 -0.9431060 31 Cl -1.6559438 0.0271852 -0.0650326 -0.2396036 -1.9436144 0.1955437 -0.3265011 -0.0916555 -0.9431060 32 Cl -1.3161877 0.0310758 -0.3019215 0.0407467 -0.7161115 -0.0961783 -0.3378147 -0.0258280 -1.7709389 33 Te 0.0936243 0.2632229 -0.1828650 0.2434621 -0.1381059 0.1026769 -0.0588932 -0.0194555 -0.4500450 34 Te 0.0936243 -0.2632229 0.1828650 -0.2434621 -0.1381059 0.1026769 0.0588932 -0.0194555 -0.4500450 35 Te 0.0936243 -0.2632229 -0.1828650 -0.2434621 -0.1381059 -0.1026769 -0.0588932 0.0194555 -0.4500450 36 Te 0.0936243 0.2632229 0.1828650 0.2434621 -0.1381059 -0.1026769 0.0588932 0.0194555 -0.4500450 37 Te 0.0936243 0.2632229 -0.1828650 0.2434621 -0.1381059 0.1026769 -0.0588932 -0.0194555 -0.4500450 38 Te 0.0936243 -0.2632229 0.1828650 -0.2434621 -0.1381059 0.1026769 0.0588932 -0.0194555 -0.4500450 39 Te 0.0936243 -0.2632229 -0.1828650 -0.2434621 -0.1381059 -0.1026769 -0.0588932 0.0194555 -0.4500450 40 Te 0.0936243 0.2632229 0.1828650 0.2434621 -0.1381059 -0.1026769 0.0588932 0.0194555 -0.4500450 41 Hg 1.9868806 -0.1809486 0.1330752 -0.0076601 2.2851775 0.3736331 -0.0210298 0.1105012 2.0935867 42 Hg 1.8203567 -0.1277948 0.0889708 0.2232386 2.3605318 0.1268738 0.3414854 0.3418443 2.2693709 43 Hg 1.8203567 -0.1277948 -0.0889708 0.2232386 2.3605318 -0.1268738 -0.3414854 -0.3418443 2.2693709 44 Hg 1.8203567 0.1277948 0.0889708 -0.2232386 2.3605318 -0.1268738 0.3414854 -0.3418443 2.2693709 45 Hg 1.8203567 0.1277948 -0.0889708 -0.2232386 2.3605318 0.1268738 -0.3414854 0.3418443 2.2693709 46 Hg 1.8203567 -0.1277948 0.0889708 0.2232386 2.3605318 0.1268738 0.3414854 0.3418443 2.2693709 47 Hg 1.8203567 -0.1277948 -0.0889708 0.2232386 2.3605318 -0.1268738 -0.3414854 -0.3418443 2.2693709 48 Hg 1.8203567 0.1277948 0.0889708 -0.2232386 2.3605318 -0.1268738 0.3414854 -0.3418443 2.2693709 49 Hg 1.8203567 0.1277948 -0.0889708 -0.2232386 2.3605318 0.1268738 -0.3414854 0.3418443 2.2693709 50 Hg 1.9868806 0.1809486 -0.1330752 0.0076601 2.2851775 0.3736331 0.0210298 0.1105012 2.0935867 51 Hg 1.9868806 0.1809486 0.1330752 0.0076601 2.2851775 -0.3736331 -0.0210298 -0.1105012 2.0935867 52 Hg 1.9868806 -0.1809486 -0.1330752 -0.0076601 2.2851775 -0.3736331 0.0210298 -0.1105012 2.0935867 53 Hg 1.9868806 -0.1809486 0.1330752 -0.0076601 2.2851775 0.3736331 -0.0210298 0.1105012 2.0935867 54 Hg 1.9868806 0.1809486 -0.1330752 0.0076601 2.2851775 0.3736331 0.0210298 0.1105012 2.0935867 55 Hg 1.9868806 0.1809486 0.1330752 0.0076601 2.2851775 -0.3736331 -0.0210298 -0.1105012 2.0935867 56 Hg 1.9868806 -0.1809486 -0.1330752 -0.0076601 2.2851775 -0.3736331 0.0210298 -0.1105012 2.0935867 57 Hg 1.8588865 0.0807003 -0.0940489 -0.1525747 1.8543036 0.0479377 -0.5413772 -0.2299637 2.2621725 58 Hg 1.8588865 -0.0807003 0.0940489 0.1525747 1.8543036 0.0479377 0.5413772 -0.2299637 2.2621725 59 Hg 1.8588865 -0.0807003 -0.0940489 0.1525747 1.8543036 -0.0479377 -0.5413772 0.2299637 2.2621725 60 Hg 1.8588865 0.0807003 0.0940489 -0.1525747 1.8543036 -0.0479377 0.5413772 0.2299637 2.2621725 61 Hg 1.8588865 0.0807003 -0.0940489 -0.1525747 1.8543036 0.0479377 -0.5413772 -0.2299637 2.2621725 62 Hg 1.8588865 -0.0807003 0.0940489 0.1525747 1.8543036 0.0479377 0.5413772 -0.2299637 2.2621725 63 Hg 1.8588865 -0.0807003 -0.0940489 0.1525747 1.8543036 -0.0479377 -0.5413772 0.2299637 2.2621725 64 Hg 1.8588865 0.0807003 0.0940489 -0.1525747 1.8543036 -0.0479377 0.5413772 0.2299637 2.2621725 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.34, Number of G-points: 299, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.400 ( 0.000 0.000 0.000) 0.000 0.470 ( 0.000 0.000 0.000) 0.000 0.470 ( 0.000 0.000 0.000) 0.000 0.487 ( 0.000 0.000 0.000) 0.000 0.493 ( 0.000 0.000 0.000) 0.000 0.559 ( 0.000 0.000 0.000) 0.000 0.565 ( 0.000 0.000 0.000) 0.000 0.579 ( 0.000 0.000 0.000) 0.000 0.587 ( 0.000 0.000 0.000) 0.000 0.627 ( 0.000 0.000 0.000) 0.000 0.633 ( 0.000 0.000 0.000) 0.000 0.655 ( 0.000 0.000 0.000) 0.000 0.660 ( 0.000 0.000 0.000) 0.000 0.668 ( 0.000 0.000 0.000) 0.000 0.715 ( 0.000 0.000 0.000) 0.000 0.717 ( 0.000 0.000 0.000) 0.000 0.735 ( 0.000 0.000 0.000) 0.000 0.745 ( 0.000 0.000 0.000) 0.000 0.745 ( 0.000 0.000 0.000) 0.000 0.767 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 0.824 ( 0.000 0.000 0.000) 0.000 0.837 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.871 ( 0.000 0.000 0.000) 0.000 0.922 ( 0.000 0.000 0.000) 0.000 0.922 ( 0.000 0.000 0.000) 0.000 0.933 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 1.005 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.150 ( 0.000 0.000 0.000) 0.000 1.154 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.439 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.506 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.620 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 4.881 ( 0.000 0.000 0.000) 0.000 4.920 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.931 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 4.981 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.072 ( 0.000 0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.110 ( 0.000 0.000 0.000) 0.000 5.161 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.254 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 7.690 ( 0.000 0.000 0.000) 0.000 7.693 ( 0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 7.714 ( 0.000 0.000 0.000) 0.000 7.728 ( 0.000 0.000 0.000) 0.000 7.729 ( 0.000 0.000 0.000) 0.000 7.757 ( 0.000 0.000 0.000) 0.000 7.910 ( 0.000 0.000 0.000) 0.000 8.018 ( 0.000 0.000 0.000) 0.000 8.022 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.080 ( 0.000 0.000 0.000) 0.000 8.082 ( 0.000 0.000 0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 8.132 ( 0.000 0.000 0.000) 0.000 8.222 ( 0.000 0.000 0.000) 0.000 8.594 ( 0.000 0.000 0.000) 0.000 8.599 ( 0.000 0.000 0.000) 0.000 8.599 ( 0.000 0.000 0.000) 0.000 8.631 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.710 ( 0.000 0.000 0.000) 0.000 8.752 ( 0.000 0.000 0.000) 0.000 8.807 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.172 ( 7.854 0.000 0.000) 7.854 0.245 ( 10.352 0.000 0.000) 10.352 0.363 ( 12.666 0.000 0.000) 12.666 0.440 ( -3.005 0.000 0.000) 3.005 0.451 ( 5.010 0.000 0.000) 5.010 0.485 ( 0.122 0.000 0.000) 0.122 0.499 ( 2.746 0.000 0.000) 2.746 0.550 ( 2.250 0.000 0.000) 2.250 0.552 ( -0.703 0.000 0.000) 0.703 0.559 ( -0.357 0.000 0.000) 0.357 0.578 ( -3.897 0.000 0.000) 3.897 0.606 ( -1.145 0.000 0.000) 1.145 0.614 ( 2.757 0.000 0.000) 2.757 0.627 ( 2.235 0.000 0.000) 2.235 0.664 ( 1.742 0.000 0.000) 1.742 0.682 ( 0.410 0.000 0.000) 0.410 0.706 ( -1.795 0.000 0.000) 1.795 0.710 ( -0.188 0.000 0.000) 0.188 0.724 ( 0.990 0.000 0.000) 0.990 0.755 ( 1.576 0.000 0.000) 1.576 0.759 ( 0.853 0.000 0.000) 0.853 0.761 ( -2.144 0.000 0.000) 2.144 0.775 ( -2.902 0.000 0.000) 2.902 0.797 ( 0.614 0.000 0.000) 0.614 0.819 ( -1.633 0.000 0.000) 1.633 0.824 ( 0.281 0.000 0.000) 0.281 0.835 ( -0.730 0.000 0.000) 0.730 0.840 ( 2.409 0.000 0.000) 2.409 0.858 ( -0.129 0.000 0.000) 0.129 0.908 ( -0.867 0.000 0.000) 0.867 0.908 ( 1.534 0.000 0.000) 1.534 0.926 ( 0.834 0.000 0.000) 0.834 0.928 ( -3.330 0.000 0.000) 3.330 0.975 ( 0.825 0.000 0.000) 0.825 0.997 ( -0.084 0.000 0.000) 0.084 1.009 ( 5.479 0.000 0.000) 5.479 1.018 ( 1.609 0.000 0.000) 1.609 1.027 ( -3.570 0.000 0.000) 3.570 1.062 ( -0.146 0.000 0.000) 0.146 1.085 ( -0.856 0.000 0.000) 0.856 1.095 ( 1.527 0.000 0.000) 1.527 1.122 ( -2.302 0.000 0.000) 2.302 1.143 ( -1.554 0.000 0.000) 1.554 1.169 ( -1.665 0.000 0.000) 1.665 1.170 ( 1.527 0.000 0.000) 1.527 1.203 ( -0.948 0.000 0.000) 0.948 1.227 ( 2.419 0.000 0.000) 2.419 1.228 ( -0.928 0.000 0.000) 0.928 1.234 ( 2.248 0.000 0.000) 2.248 1.266 ( 0.806 0.000 0.000) 0.806 1.279 ( -2.754 0.000 0.000) 2.754 1.363 ( -2.169 0.000 0.000) 2.169 1.368 ( -2.888 0.000 0.000) 2.888 1.391 ( -2.408 0.000 0.000) 2.408 1.429 ( 1.076 0.000 0.000) 1.076 1.455 ( 2.296 0.000 0.000) 2.296 1.460 ( 1.064 0.000 0.000) 1.064 1.484 ( 0.043 0.000 0.000) 0.043 1.488 ( -0.715 0.000 0.000) 0.715 1.513 ( -1.417 0.000 0.000) 1.417 1.556 ( -2.071 0.000 0.000) 2.071 1.574 ( -1.367 0.000 0.000) 1.367 1.595 ( 0.942 0.000 0.000) 0.942 1.604 ( 2.689 0.000 0.000) 2.689 1.634 ( 0.030 0.000 0.000) 0.030 1.666 ( -0.245 0.000 0.000) 0.245 1.694 ( 2.399 0.000 0.000) 2.399 1.703 ( -1.059 0.000 0.000) 1.059 1.720 ( -1.664 0.000 0.000) 1.664 1.754 ( 3.446 0.000 0.000) 3.446 1.764 ( 2.022 0.000 0.000) 2.022 1.796 ( -1.299 0.000 0.000) 1.299 1.855 ( -3.527 0.000 0.000) 3.527 1.875 ( 1.415 0.000 0.000) 1.415 1.876 ( -2.298 0.000 0.000) 2.298 1.929 ( -0.487 0.000 0.000) 0.487 1.929 ( 4.340 0.000 0.000) 4.340 2.020 ( 1.752 0.000 0.000) 1.752 2.052 ( 2.339 0.000 0.000) 2.339 2.067 ( 1.604 0.000 0.000) 1.604 2.108 ( 0.257 0.000 0.000) 0.257 2.178 ( -2.954 0.000 0.000) 2.954 2.236 ( 2.505 0.000 0.000) 2.505 2.259 ( -0.046 0.000 0.000) 0.046 2.270 ( 1.349 0.000 0.000) 1.349 2.331 ( -1.233 0.000 0.000) 1.233 2.355 ( 0.213 0.000 0.000) 0.213 2.413 ( -1.414 0.000 0.000) 1.414 2.607 ( 3.536 0.000 0.000) 3.536 2.618 ( 7.370 0.000 0.000) 7.370 2.658 ( 0.223 0.000 0.000) 0.223 2.671 ( 5.422 0.000 0.000) 5.422 2.688 ( 1.012 0.000 0.000) 1.012 2.743 ( 0.021 0.000 0.000) 0.021 2.827 ( -2.067 0.000 0.000) 2.067 2.834 ( 1.765 0.000 0.000) 1.765 2.920 ( 3.596 0.000 0.000) 3.596 2.947 ( -1.588 0.000 0.000) 1.588 3.075 ( 0.193 0.000 0.000) 0.193 3.142 ( -9.047 0.000 0.000) 9.047 3.155 ( -3.070 0.000 0.000) 3.070 3.205 ( -1.478 0.000 0.000) 1.478 3.231 ( 3.676 0.000 0.000) 3.676 3.256 ( -0.157 0.000 0.000) 0.157 3.258 ( -0.157 0.000 0.000) 0.157 3.306 ( -1.067 0.000 0.000) 1.067 3.310 ( 0.786 0.000 0.000) 0.786 3.377 ( -8.956 0.000 0.000) 8.956 3.463 ( 1.030 0.000 0.000) 1.030 3.536 ( -3.218 0.000 0.000) 3.218 3.560 ( -0.504 0.000 0.000) 0.504 3.579 ( -0.404 0.000 0.000) 0.404 3.621 ( 2.036 0.000 0.000) 2.036 3.716 ( 5.750 0.000 0.000) 5.750 3.722 ( 2.077 0.000 0.000) 2.077 3.761 ( 0.402 0.000 0.000) 0.402 3.806 ( 2.649 0.000 0.000) 2.649 3.807 ( -4.664 0.000 0.000) 4.664 3.827 ( 2.698 0.000 0.000) 2.698 3.859 ( -2.500 0.000 0.000) 2.500 3.965 ( -1.292 0.000 0.000) 1.292 3.979 ( -2.755 0.000 0.000) 2.755 3.997 ( -5.861 0.000 0.000) 5.861 4.015 ( -0.661 0.000 0.000) 0.661 4.235 ( 5.237 0.000 0.000) 5.237 4.249 ( 0.929 0.000 0.000) 0.929 4.270 ( 2.996 0.000 0.000) 2.996 4.294 ( 0.720 0.000 0.000) 0.720 4.496 ( 1.970 0.000 0.000) 1.970 4.506 ( 0.237 0.000 0.000) 0.237 4.525 ( 6.566 0.000 0.000) 6.566 4.528 ( -0.024 0.000 0.000) 0.024 4.578 ( 1.484 0.000 0.000) 1.484 4.593 ( 0.663 0.000 0.000) 0.663 4.623 ( 0.337 0.000 0.000) 0.337 4.627 ( -4.271 0.000 0.000) 4.271 4.632 ( -0.779 0.000 0.000) 0.779 4.644 ( -0.172 0.000 0.000) 0.172 4.652 ( -0.044 0.000 0.000) 0.044 4.701 ( -0.742 0.000 0.000) 0.742 4.714 ( 1.613 0.000 0.000) 1.613 4.725 ( -0.855 0.000 0.000) 0.855 4.731 ( 0.519 0.000 0.000) 0.519 4.753 ( -0.635 0.000 0.000) 0.635 4.755 ( 0.345 0.000 0.000) 0.345 4.778 ( -0.632 0.000 0.000) 0.632 4.861 ( -0.649 0.000 0.000) 0.649 4.880 ( -0.379 0.000 0.000) 0.379 4.901 ( 1.702 0.000 0.000) 1.702 4.916 ( -0.302 0.000 0.000) 0.302 4.917 ( -0.951 0.000 0.000) 0.951 4.948 ( 0.897 0.000 0.000) 0.897 4.962 ( -1.160 0.000 0.000) 1.160 4.962 ( -0.944 0.000 0.000) 0.944 4.997 ( -1.123 0.000 0.000) 1.123 5.009 ( -0.359 0.000 0.000) 0.359 5.017 ( -0.120 0.000 0.000) 0.120 5.027 ( -0.820 0.000 0.000) 0.820 5.033 ( -2.027 0.000 0.000) 2.027 5.039 ( -1.698 0.000 0.000) 1.698 5.069 ( -0.934 0.000 0.000) 0.934 5.085 ( -1.030 0.000 0.000) 1.030 5.099 ( -1.224 0.000 0.000) 1.224 5.117 ( -3.311 0.000 0.000) 3.311 5.287 ( 4.592 0.000 0.000) 4.592 5.301 ( 3.921 0.000 0.000) 3.921 5.388 ( 0.118 0.000 0.000) 0.118 5.443 ( -1.308 0.000 0.000) 1.308 7.692 ( 0.240 0.000 0.000) 0.240 7.697 ( 0.244 0.000 0.000) 0.244 7.704 ( -0.093 0.000 0.000) 0.093 7.710 ( -0.382 0.000 0.000) 0.382 7.729 ( 0.125 0.000 0.000) 0.125 7.748 ( -0.529 0.000 0.000) 0.529 7.774 ( 1.592 0.000 0.000) 1.592 7.884 ( -2.259 0.000 0.000) 2.259 8.019 ( 0.135 0.000 0.000) 0.135 8.023 ( 0.023 0.000 0.000) 0.023 8.048 ( 0.215 0.000 0.000) 0.215 8.066 ( -0.757 0.000 0.000) 0.757 8.094 ( 0.502 0.000 0.000) 0.502 8.125 ( -0.613 0.000 0.000) 0.613 8.139 ( 1.343 0.000 0.000) 1.343 8.205 ( -1.330 0.000 0.000) 1.330 8.586 ( -0.467 0.000 0.000) 0.467 8.591 ( -0.299 0.000 0.000) 0.299 8.600 ( 0.178 0.000 0.000) 0.178 8.620 ( -0.726 0.000 0.000) 0.726 8.691 ( 2.791 0.000 0.000) 2.791 8.740 ( 2.340 0.000 0.000) 2.340 8.793 ( -1.322 0.000 0.000) 1.322 8.849 ( -1.764 0.000 0.000) 1.764 ======================= Grid point 2 (3/27) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( -6.529 0.000 0.000) 6.529 0.333 ( 6.529 0.000 0.000) 6.529 0.412 ( -3.653 0.000 0.000) 3.653 0.412 ( 3.653 0.000 0.000) 3.653 0.509 ( -1.906 0.000 0.000) 1.906 0.509 ( 1.906 0.000 0.000) 1.906 0.540 ( -0.535 0.000 0.000) 0.535 0.540 ( 0.535 0.000 0.000) 0.535 0.574 ( -3.020 0.000 0.000) 3.020 0.574 ( 3.020 0.000 0.000) 3.020 0.578 ( -1.460 0.000 0.000) 1.460 0.578 ( 1.460 0.000 0.000) 1.460 0.666 ( -6.932 0.000 0.000) 6.932 0.666 ( 6.932 0.000 0.000) 6.932 0.668 ( -1.635 0.000 0.000) 1.635 0.668 ( 1.635 0.000 0.000) 1.635 0.724 ( -0.649 0.000 0.000) 0.649 0.724 ( 0.649 0.000 0.000) 0.649 0.741 ( -4.234 0.000 0.000) 4.234 0.741 ( 4.234 0.000 0.000) 4.234 0.760 ( -1.344 0.000 0.000) 1.344 0.760 ( 1.344 0.000 0.000) 1.344 0.778 ( -1.000 0.000 0.000) 1.000 0.778 ( 1.000 0.000 0.000) 1.000 0.808 ( -5.497 0.000 0.000) 5.497 0.808 ( 5.497 0.000 0.000) 5.497 0.831 ( -0.129 0.000 0.000) 0.129 0.831 ( 0.129 0.000 0.000) 0.129 0.877 ( -1.693 0.000 0.000) 1.693 0.877 ( 1.693 0.000 0.000) 1.693 0.925 ( -4.812 0.000 0.000) 4.812 0.925 ( 4.812 0.000 0.000) 4.812 0.937 ( -0.148 0.000 0.000) 0.148 0.937 ( 0.148 0.000 0.000) 0.148 0.983 ( -0.059 0.000 0.000) 0.059 0.983 ( 0.059 0.000 0.000) 0.059 1.057 ( -1.245 0.000 0.000) 1.245 1.057 ( 1.245 0.000 0.000) 1.245 1.082 ( -1.464 0.000 0.000) 1.464 1.082 ( 1.464 0.000 0.000) 1.464 1.087 ( -2.253 0.000 0.000) 2.253 1.087 ( 2.253 0.000 0.000) 2.253 1.166 ( -0.123 0.000 0.000) 0.123 1.166 ( 0.123 0.000 0.000) 0.123 1.190 ( -4.306 0.000 0.000) 4.306 1.190 ( 4.306 0.000 0.000) 4.306 1.200 ( -1.429 0.000 0.000) 1.429 1.200 ( 1.429 0.000 0.000) 1.429 1.300 ( -3.213 0.000 0.000) 3.213 1.300 ( 3.213 0.000 0.000) 3.213 1.301 ( -3.346 0.000 0.000) 3.346 1.301 ( 3.346 0.000 0.000) 3.346 1.317 ( -3.724 0.000 0.000) 3.724 1.317 ( 3.724 0.000 0.000) 3.724 1.461 ( -1.612 0.000 0.000) 1.612 1.461 ( 1.612 0.000 0.000) 1.612 1.482 ( -1.174 0.000 0.000) 1.174 1.482 ( 1.174 0.000 0.000) 1.174 1.506 ( -2.183 0.000 0.000) 2.183 1.506 ( 2.183 0.000 0.000) 2.183 1.523 ( -2.955 0.000 0.000) 2.955 1.523 ( 2.955 0.000 0.000) 2.955 1.626 ( -0.940 0.000 0.000) 0.940 1.626 ( 0.940 0.000 0.000) 0.940 1.661 ( -3.176 0.000 0.000) 3.176 1.661 ( 3.176 0.000 0.000) 3.176 1.676 ( -1.138 0.000 0.000) 1.138 1.676 ( 1.138 0.000 0.000) 1.138 1.752 ( -2.549 0.000 0.000) 2.549 1.752 ( 2.549 0.000 0.000) 2.549 1.806 ( -1.602 0.000 0.000) 1.602 1.806 ( 1.602 0.000 0.000) 1.602 1.817 ( -2.760 0.000 0.000) 2.760 1.817 ( 2.760 0.000 0.000) 2.760 1.907 ( -1.379 0.000 0.000) 1.379 1.907 ( 1.379 0.000 0.000) 1.379 2.015 ( -2.466 0.000 0.000) 2.466 2.015 ( 2.466 0.000 0.000) 2.466 2.101 ( -1.058 0.000 0.000) 1.058 2.101 ( 1.058 0.000 0.000) 1.058 2.109 ( -2.941 0.000 0.000) 2.941 2.109 ( 2.941 0.000 0.000) 2.941 2.261 ( -0.004 0.000 0.000) 0.004 2.261 ( 0.004 0.000 0.000) 0.004 2.301 ( -1.426 0.000 0.000) 1.426 2.301 ( 1.426 0.000 0.000) 1.426 2.377 ( -1.648 0.000 0.000) 1.648 2.377 ( 1.648 0.000 0.000) 1.648 2.658 ( -0.543 0.000 0.000) 0.543 2.658 ( 0.543 0.000 0.000) 0.543 2.729 ( -1.728 0.000 0.000) 1.728 2.729 ( 1.728 0.000 0.000) 1.728 2.762 ( -4.135 0.000 0.000) 4.135 2.762 ( 4.135 0.000 0.000) 4.135 2.842 ( -8.556 0.000 0.000) 8.556 2.842 ( 8.556 0.000 0.000) 8.556 2.937 ( -8.270 0.000 0.000) 8.270 2.937 ( 8.270 0.000 0.000) 8.270 3.058 ( -9.108 0.000 0.000) 9.108 3.058 ( 9.108 0.000 0.000) 9.108 3.094 ( -1.935 0.000 0.000) 1.935 3.094 ( 1.935 0.000 0.000) 1.935 3.254 ( -0.009 0.000 0.000) 0.009 3.254 ( 0.009 0.000 0.000) 0.009 3.286 ( -0.194 0.000 0.000) 0.194 3.286 ( 0.194 0.000 0.000) 0.194 3.306 ( -1.947 0.000 0.000) 1.947 3.306 ( 1.947 0.000 0.000) 1.947 3.480 ( -1.399 0.000 0.000) 1.399 3.480 ( 1.399 0.000 0.000) 1.399 3.563 ( -0.612 0.000 0.000) 0.612 3.563 ( 0.612 0.000 0.000) 0.612 3.705 ( -4.420 0.000 0.000) 4.420 3.705 ( 4.420 0.000 0.000) 4.420 3.781 ( -2.271 0.000 0.000) 2.271 3.781 ( 2.271 0.000 0.000) 2.271 3.794 ( -2.673 0.000 0.000) 2.673 3.794 ( 2.673 0.000 0.000) 2.673 3.869 ( -1.458 0.000 0.000) 1.458 3.869 ( 1.458 0.000 0.000) 1.458 3.928 ( -0.560 0.000 0.000) 0.560 3.928 ( 0.560 0.000 0.000) 0.560 3.946 ( -3.333 0.000 0.000) 3.333 3.946 ( 3.333 0.000 0.000) 3.333 4.286 ( -1.506 0.000 0.000) 1.506 4.286 ( 1.506 0.000 0.000) 1.506 4.304 ( -0.861 0.000 0.000) 0.861 4.304 ( 0.861 0.000 0.000) 0.861 4.525 ( -0.454 0.000 0.000) 0.454 4.525 ( 0.454 0.000 0.000) 0.454 4.534 ( -2.790 0.000 0.000) 2.790 4.534 ( 2.790 0.000 0.000) 2.790 4.612 ( -0.928 0.000 0.000) 0.928 4.612 ( 0.928 0.000 0.000) 0.928 4.635 ( -0.633 0.000 0.000) 0.633 4.635 ( 0.633 0.000 0.000) 0.633 4.639 ( -1.931 0.000 0.000) 1.931 4.639 ( 1.931 0.000 0.000) 1.931 4.655 ( -3.915 0.000 0.000) 3.915 4.655 ( 3.915 0.000 0.000) 3.915 4.731 ( -0.520 0.000 0.000) 0.520 4.731 ( 0.520 0.000 0.000) 0.520 4.743 ( -0.403 0.000 0.000) 0.403 4.743 ( 0.403 0.000 0.000) 0.403 4.786 ( -3.866 0.000 0.000) 3.866 4.786 ( 3.866 0.000 0.000) 3.866 4.815 ( -4.179 0.000 0.000) 4.179 4.815 ( 4.179 0.000 0.000) 4.179 4.928 ( -0.667 0.000 0.000) 0.667 4.928 ( 0.667 0.000 0.000) 0.667 4.930 ( -1.928 0.000 0.000) 1.928 4.930 ( 1.928 0.000 0.000) 1.928 4.949 ( -0.564 0.000 0.000) 0.564 4.949 ( 0.564 0.000 0.000) 0.564 5.000 ( -0.790 0.000 0.000) 0.790 5.000 ( 0.790 0.000 0.000) 0.790 5.005 ( -0.444 0.000 0.000) 0.444 5.005 ( 0.444 0.000 0.000) 0.444 5.017 ( -0.445 0.000 0.000) 0.445 5.017 ( 0.445 0.000 0.000) 0.445 5.069 ( -0.521 0.000 0.000) 0.521 5.069 ( 0.521 0.000 0.000) 0.521 5.074 ( -0.159 0.000 0.000) 0.159 5.074 ( 0.159 0.000 0.000) 0.159 5.366 ( -2.355 0.000 0.000) 2.355 5.366 ( 2.355 0.000 0.000) 2.355 5.390 ( -3.538 0.000 0.000) 3.538 5.390 ( 3.538 0.000 0.000) 3.538 7.700 ( -0.451 0.000 0.000) 0.451 7.700 ( 0.451 0.000 0.000) 0.451 7.701 ( -0.156 0.000 0.000) 0.156 7.701 ( 0.156 0.000 0.000) 0.156 7.735 ( -0.494 0.000 0.000) 0.494 7.735 ( 0.494 0.000 0.000) 0.494 7.824 ( -2.841 0.000 0.000) 2.841 7.824 ( 2.841 0.000 0.000) 2.841 8.022 ( -0.085 0.000 0.000) 0.085 8.022 ( 0.085 0.000 0.000) 0.085 8.054 ( -0.369 0.000 0.000) 0.369 8.054 ( 0.369 0.000 0.000) 0.369 8.109 ( -0.779 0.000 0.000) 0.779 8.109 ( 0.779 0.000 0.000) 0.779 8.172 ( -1.605 0.000 0.000) 1.605 8.172 ( 1.605 0.000 0.000) 1.605 8.584 ( -0.215 0.000 0.000) 0.215 8.584 ( 0.215 0.000 0.000) 0.215 8.607 ( -0.437 0.000 0.000) 0.437 8.607 ( 0.437 0.000 0.000) 0.437 8.751 ( -2.482 0.000 0.000) 2.482 8.751 ( 2.482 0.000 0.000) 2.482 8.798 ( -2.687 0.000 0.000) 2.687 8.798 ( 2.687 0.000 0.000) 2.687 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.151 ( 0.000 6.898 0.000) 6.898 0.206 ( 0.000 9.685 0.000) 9.685 0.288 ( 0.000 4.966 0.000) 4.966 0.433 ( 0.000 0.724 0.000) 0.724 0.481 ( 0.000 -1.193 0.000) 1.193 0.501 ( 0.000 1.722 0.000) 1.722 0.523 ( 0.000 -3.985 0.000) 3.985 0.542 ( 0.000 4.070 0.000) 4.070 0.544 ( 0.000 7.354 0.000) 7.354 0.550 ( 0.000 -1.238 0.000) 1.238 0.579 ( 0.000 0.300 0.000) 0.300 0.593 ( 0.000 2.715 0.000) 2.715 0.624 ( 0.000 -1.034 0.000) 1.034 0.642 ( 0.000 2.168 0.000) 2.168 0.644 ( 0.000 -1.993 0.000) 1.993 0.644 ( 0.000 0.346 0.000) 0.346 0.692 ( 0.000 -1.866 0.000) 1.866 0.695 ( 0.000 0.770 0.000) 0.770 0.707 ( 0.000 2.152 0.000) 2.152 0.757 ( 0.000 -0.384 0.000) 0.384 0.760 ( 0.000 0.505 0.000) 0.505 0.762 ( 0.000 1.495 0.000) 1.495 0.765 ( 0.000 0.159 0.000) 0.159 0.791 ( 0.000 -0.568 0.000) 0.568 0.803 ( 0.000 -2.088 0.000) 2.088 0.814 ( 0.000 0.102 0.000) 0.102 0.832 ( 0.000 0.266 0.000) 0.266 0.843 ( 0.000 -0.066 0.000) 0.066 0.850 ( 0.000 0.563 0.000) 0.563 0.885 ( 0.000 -1.418 0.000) 1.418 0.914 ( 0.000 -3.839 0.000) 3.839 0.928 ( 0.000 1.326 0.000) 1.326 0.937 ( 0.000 1.031 0.000) 1.031 0.947 ( 0.000 0.735 0.000) 0.735 0.954 ( 0.000 -0.495 0.000) 0.495 0.954 ( 0.000 -1.273 0.000) 1.273 0.982 ( 0.000 -2.413 0.000) 2.413 1.011 ( 0.000 1.196 0.000) 1.196 1.062 ( 0.000 -2.561 0.000) 2.561 1.084 ( 0.000 2.552 0.000) 2.552 1.164 ( 0.000 2.623 0.000) 2.623 1.169 ( 0.000 4.514 0.000) 4.514 1.171 ( 0.000 1.535 0.000) 1.535 1.180 ( 0.000 -5.573 0.000) 5.573 1.186 ( 0.000 -1.312 0.000) 1.312 1.190 ( 0.000 3.165 0.000) 3.165 1.211 ( 0.000 2.105 0.000) 2.105 1.266 ( 0.000 3.114 0.000) 3.114 1.272 ( 0.000 2.580 0.000) 2.580 1.305 ( 0.000 3.898 0.000) 3.898 1.316 ( 0.000 0.097 0.000) 0.097 1.363 ( 0.000 -3.150 0.000) 3.150 1.382 ( 0.000 -3.050 0.000) 3.050 1.400 ( 0.000 -0.158 0.000) 0.158 1.415 ( 0.000 -1.803 0.000) 1.803 1.435 ( 0.000 1.067 0.000) 1.067 1.441 ( 0.000 3.071 0.000) 3.071 1.446 ( 0.000 -4.214 0.000) 4.214 1.493 ( 0.000 -2.946 0.000) 2.946 1.503 ( 0.000 -2.541 0.000) 2.541 1.535 ( 0.000 -1.103 0.000) 1.103 1.573 ( 0.000 -1.101 0.000) 1.101 1.597 ( 0.000 0.601 0.000) 0.601 1.617 ( 0.000 -0.755 0.000) 0.755 1.631 ( 0.000 -2.443 0.000) 2.443 1.645 ( 0.000 -2.675 0.000) 2.675 1.698 ( 0.000 2.002 0.000) 2.002 1.731 ( 0.000 1.321 0.000) 1.321 1.738 ( 0.000 1.199 0.000) 1.199 1.758 ( 0.000 1.694 0.000) 1.694 1.776 ( 0.000 1.462 0.000) 1.462 1.790 ( 0.000 -1.843 0.000) 1.843 1.849 ( 0.000 -1.511 0.000) 1.511 1.863 ( 0.000 -3.808 0.000) 3.808 1.877 ( 0.000 1.446 0.000) 1.446 1.894 ( 0.000 0.526 0.000) 0.526 1.900 ( 0.000 0.574 0.000) 0.574 1.976 ( 0.000 -0.865 0.000) 0.865 1.984 ( 0.000 3.620 0.000) 3.620 2.111 ( 0.000 -0.193 0.000) 0.193 2.141 ( 0.000 0.508 0.000) 0.508 2.222 ( 0.000 -1.142 0.000) 1.142 2.228 ( 0.000 -3.346 0.000) 3.346 2.233 ( 0.000 0.726 0.000) 0.726 2.242 ( 0.000 4.000 0.000) 4.000 2.283 ( 0.000 2.288 0.000) 2.288 2.362 ( 0.000 0.181 0.000) 0.181 2.414 ( 0.000 -1.847 0.000) 1.847 2.552 ( 0.000 0.772 0.000) 0.772 2.572 ( 0.000 0.351 0.000) 0.351 2.623 ( 0.000 0.453 0.000) 0.453 2.633 ( 0.000 -0.089 0.000) 0.089 2.672 ( 0.000 1.497 0.000) 1.497 2.732 ( 0.000 -0.916 0.000) 0.916 2.793 ( 0.000 0.348 0.000) 0.348 2.815 ( 0.000 -0.360 0.000) 0.360 2.885 ( 0.000 2.964 0.000) 2.964 2.961 ( 0.000 0.189 0.000) 0.189 3.079 ( 0.000 0.433 0.000) 0.433 3.109 ( 0.000 -0.748 0.000) 0.748 3.200 ( 0.000 0.636 0.000) 0.636 3.210 ( 0.000 0.186 0.000) 0.186 3.265 ( 0.000 -0.771 0.000) 0.771 3.290 ( 0.000 2.400 0.000) 2.400 3.294 ( 0.000 3.151 0.000) 3.151 3.298 ( 0.000 0.406 0.000) 0.406 3.369 ( 0.000 -3.919 0.000) 3.919 3.507 ( 0.000 -5.139 0.000) 5.139 3.528 ( 0.000 1.482 0.000) 1.482 3.554 ( 0.000 0.403 0.000) 0.403 3.564 ( 0.000 -0.295 0.000) 0.295 3.577 ( 0.000 -0.410 0.000) 0.410 3.625 ( 0.000 -1.232 0.000) 1.232 3.667 ( 0.000 -1.756 0.000) 1.756 3.716 ( 0.000 -0.009 0.000) 0.009 3.739 ( 0.000 -0.852 0.000) 0.852 3.800 ( 0.000 1.309 0.000) 1.309 3.829 ( 0.000 3.107 0.000) 3.107 3.867 ( 0.000 -1.127 0.000) 1.127 3.893 ( 0.000 1.174 0.000) 1.174 3.907 ( 0.000 1.613 0.000) 1.613 3.960 ( 0.000 -1.704 0.000) 1.704 3.971 ( 0.000 -2.141 0.000) 2.141 3.991 ( 0.000 -1.978 0.000) 1.978 4.120 ( 0.000 0.875 0.000) 0.875 4.129 ( 0.000 0.222 0.000) 0.222 4.236 ( 0.000 -0.304 0.000) 0.304 4.278 ( 0.000 -1.260 0.000) 1.260 4.443 ( 0.000 0.236 0.000) 0.236 4.461 ( 0.000 -0.503 0.000) 0.503 4.485 ( 0.000 -1.338 0.000) 1.338 4.506 ( 0.000 -1.574 0.000) 1.574 4.508 ( 0.000 -1.790 0.000) 1.790 4.521 ( 0.000 -3.117 0.000) 3.117 4.580 ( 0.000 -0.429 0.000) 0.429 4.613 ( 0.000 -1.604 0.000) 1.604 4.636 ( 0.000 -0.545 0.000) 0.545 4.638 ( 0.000 -0.515 0.000) 0.515 4.649 ( 0.000 0.796 0.000) 0.796 4.680 ( 0.000 -1.152 0.000) 1.152 4.683 ( 0.000 -0.496 0.000) 0.496 4.715 ( 0.000 0.215 0.000) 0.215 4.733 ( 0.000 0.350 0.000) 0.350 4.734 ( 0.000 -2.398 0.000) 2.398 4.746 ( 0.000 -0.211 0.000) 0.211 4.768 ( 0.000 -1.687 0.000) 1.687 4.855 ( 0.000 -0.455 0.000) 0.455 4.875 ( 0.000 -0.710 0.000) 0.710 4.916 ( 0.000 0.246 0.000) 0.246 4.924 ( 0.000 0.213 0.000) 0.213 4.961 ( 0.000 1.466 0.000) 1.466 4.977 ( 0.000 0.326 0.000) 0.326 4.979 ( 0.000 0.349 0.000) 0.349 5.009 ( 0.000 2.348 0.000) 2.348 5.029 ( 0.000 -0.928 0.000) 0.928 5.041 ( 0.000 1.372 0.000) 1.372 5.055 ( 0.000 3.192 0.000) 3.192 5.062 ( 0.000 0.792 0.000) 0.792 5.091 ( 0.000 2.507 0.000) 2.507 5.104 ( 0.000 2.389 0.000) 2.389 5.119 ( 0.000 0.998 0.000) 0.998 5.149 ( 0.000 -1.000 0.000) 1.000 5.168 ( 0.000 2.848 0.000) 2.848 5.210 ( 0.000 0.355 0.000) 0.355 5.239 ( 0.000 -0.512 0.000) 0.512 5.249 ( 0.000 -0.498 0.000) 0.498 5.391 ( 0.000 1.002 0.000) 1.002 5.444 ( 0.000 -0.974 0.000) 0.974 7.697 ( 0.000 0.647 0.000) 0.647 7.698 ( 0.000 0.394 0.000) 0.394 7.712 ( 0.000 -0.227 0.000) 0.227 7.725 ( 0.000 -0.408 0.000) 0.408 7.734 ( 0.000 0.609 0.000) 0.609 7.757 ( 0.000 -0.090 0.000) 0.090 7.926 ( 0.000 1.426 0.000) 1.426 7.997 ( 0.000 -1.479 0.000) 1.479 8.028 ( 0.000 0.506 0.000) 0.506 8.046 ( 0.000 -0.058 0.000) 0.058 8.048 ( 0.000 0.729 0.000) 0.729 8.073 ( 0.000 -0.473 0.000) 0.473 8.088 ( 0.000 0.390 0.000) 0.390 8.119 ( 0.000 -0.841 0.000) 0.841 8.139 ( 0.000 0.800 0.000) 0.800 8.205 ( 0.000 -1.519 0.000) 1.519 8.595 ( 0.000 0.078 0.000) 0.078 8.598 ( 0.000 -0.033 0.000) 0.033 8.600 ( 0.000 0.168 0.000) 0.168 8.619 ( 0.000 -0.748 0.000) 0.748 8.664 ( 0.000 0.965 0.000) 0.965 8.703 ( 0.000 -0.688 0.000) 0.688 8.758 ( 0.000 0.622 0.000) 0.622 8.798 ( 0.000 -0.890 0.000) 0.890 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 5.866 3.685 0.000) 6.928 0.314 ( 7.507 5.728 0.000) 9.443 0.366 ( 7.289 0.398 0.000) 7.299 0.471 ( 2.678 0.728 0.000) 2.775 0.478 ( -2.009 1.377 0.000) 2.436 0.524 ( 1.594 0.940 0.000) 1.851 0.533 ( 0.308 -1.761 0.000) 1.787 0.535 ( -0.259 3.764 0.000) 3.773 0.544 ( -0.775 -1.360 0.000) 1.565 0.552 ( 2.965 3.893 0.000) 4.893 0.598 ( 1.043 0.760 0.000) 1.290 0.618 ( 1.491 1.168 0.000) 1.894 0.625 ( -0.426 1.474 0.000) 1.534 0.641 ( 1.863 1.884 0.000) 2.649 0.648 ( 0.442 -2.202 0.000) 2.246 0.672 ( 0.597 -0.252 0.000) 0.648 0.690 ( 0.643 -0.796 0.000) 1.023 0.699 ( -0.559 1.104 0.000) 1.237 0.710 ( -0.985 -1.304 0.000) 1.634 0.741 ( -1.041 -0.457 0.000) 1.137 0.756 ( -0.303 -2.829 0.000) 2.845 0.762 ( 0.091 0.578 0.000) 0.585 0.782 ( -2.009 -0.334 0.000) 2.037 0.787 ( 2.161 -0.154 0.000) 2.166 0.798 ( 0.691 0.712 0.000) 0.993 0.799 ( -2.320 -1.145 0.000) 2.588 0.830 ( 0.536 0.493 0.000) 0.728 0.833 ( -0.204 0.770 0.000) 0.797 0.874 ( 1.099 0.270 0.000) 1.131 0.888 ( -0.903 -1.985 0.000) 2.181 0.927 ( -1.013 -0.403 0.000) 1.091 0.932 ( -0.486 0.280 0.000) 0.561 0.946 ( 1.587 -4.211 0.000) 4.500 0.956 ( -2.391 -1.316 0.000) 2.730 0.959 ( 1.102 1.185 0.000) 1.618 0.969 ( 0.554 -0.516 0.000) 0.757 0.989 ( 4.753 1.067 0.000) 4.871 1.026 ( 1.833 -0.099 0.000) 1.835 1.079 ( 2.069 -0.010 0.000) 2.069 1.090 ( 0.761 1.135 0.000) 1.366 1.124 ( -2.501 2.375 0.000) 3.449 1.143 ( -3.182 2.203 0.000) 3.870 1.175 ( -0.573 0.787 0.000) 0.974 1.176 ( -0.255 -1.528 0.000) 1.550 1.197 ( 2.166 1.955 0.000) 2.918 1.202 ( -1.614 3.298 0.000) 3.672 1.217 ( 2.100 -2.814 0.000) 3.511 1.254 ( -1.499 2.088 0.000) 2.570 1.271 ( 0.919 3.354 0.000) 3.478 1.273 ( -2.998 -0.139 0.000) 3.001 1.309 ( 1.126 4.155 0.000) 4.305 1.339 ( -2.198 -3.208 0.000) 3.889 1.375 ( -2.218 0.616 0.000) 2.302 1.393 ( 0.777 -3.039 0.000) 3.137 1.412 ( 0.837 -2.485 0.000) 2.623 1.418 ( -2.055 3.197 0.000) 3.801 1.445 ( -0.414 -3.698 0.000) 3.721 1.462 ( 2.014 -0.100 0.000) 2.017 1.472 ( -0.220 -0.590 0.000) 0.629 1.478 ( -1.394 -2.808 0.000) 3.135 1.546 ( -2.299 -1.311 0.000) 2.647 1.582 ( 2.557 -1.650 0.000) 3.043 1.584 ( -1.328 0.811 0.000) 1.556 1.614 ( -0.070 -0.360 0.000) 0.367 1.623 ( 0.138 -0.889 0.000) 0.899 1.669 ( 1.737 -2.228 0.000) 2.825 1.678 ( -1.528 1.038 0.000) 1.848 1.726 ( -0.237 0.952 0.000) 0.981 1.733 ( -1.927 0.503 0.000) 1.991 1.752 ( 1.192 -0.750 0.000) 1.409 1.777 ( -1.222 -1.081 0.000) 1.631 1.806 ( 2.962 3.737 0.000) 4.769 1.820 ( -2.371 -1.556 0.000) 2.836 1.894 ( 1.330 1.277 0.000) 1.844 1.916 ( 0.026 -0.326 0.000) 0.327 1.925 ( 4.790 -0.453 0.000) 4.812 1.932 ( -1.952 2.550 0.000) 3.211 1.972 ( 4.029 -2.853 0.000) 4.937 2.019 ( 1.195 0.100 0.000) 1.200 2.098 ( -1.457 -1.360 0.000) 1.993 2.137 ( 0.818 3.045 0.000) 3.153 2.190 ( -1.576 1.470 0.000) 2.155 2.258 ( 1.042 -0.817 0.000) 1.324 2.271 ( 1.891 3.041 0.000) 3.581 2.286 ( 1.638 -4.046 0.000) 4.365 2.286 ( 0.430 2.291 0.000) 2.331 2.357 ( -0.285 0.262 0.000) 0.387 2.400 ( -1.195 -1.557 0.000) 1.963 2.585 ( 3.432 -0.186 0.000) 3.437 2.614 ( 6.616 -0.652 0.000) 6.648 2.672 ( -0.011 1.314 0.000) 1.314 2.694 ( 2.506 0.606 0.000) 2.578 2.701 ( 4.684 1.238 0.000) 4.845 2.731 ( -0.192 -1.025 0.000) 1.043 2.833 ( 3.233 0.301 0.000) 3.247 2.860 ( -2.109 2.975 0.000) 3.647 2.890 ( 6.598 -1.904 0.000) 6.868 2.952 ( -1.662 0.111 0.000) 1.666 3.077 ( -0.011 0.238 0.000) 0.238 3.124 ( 1.827 -3.060 0.000) 3.564 3.141 ( -6.550 0.216 0.000) 6.554 3.161 ( -4.943 0.525 0.000) 4.971 3.200 ( -2.111 -0.406 0.000) 2.150 3.270 ( -2.916 -1.701 0.000) 3.376 3.291 ( -0.144 3.137 0.000) 3.140 3.304 ( -1.634 1.173 0.000) 2.011 3.356 ( -0.632 -0.035 0.000) 0.633 3.454 ( -4.416 4.352 0.000) 6.200 3.482 ( -1.357 0.966 0.000) 1.666 3.493 ( -1.633 -2.578 0.000) 3.052 3.557 ( -0.864 -2.117 0.000) 2.287 3.564 ( -0.971 -0.125 0.000) 0.979 3.633 ( 2.342 1.159 0.000) 2.613 3.706 ( 2.305 -1.484 0.000) 2.742 3.711 ( 4.006 -0.361 0.000) 4.022 3.736 ( 0.039 -2.366 0.000) 2.367 3.793 ( -1.247 1.984 0.000) 2.343 3.839 ( 1.168 1.199 0.000) 1.674 3.855 ( -0.071 1.436 0.000) 1.438 3.870 ( -2.662 0.919 0.000) 2.816 3.931 ( -2.637 -2.209 0.000) 3.440 3.959 ( -2.177 -1.610 0.000) 2.708 3.977 ( -2.889 -2.976 0.000) 4.148 3.990 ( -1.221 -2.160 0.000) 2.482 4.168 ( 6.905 -2.228 0.000) 7.255 4.224 ( 4.913 -1.608 0.000) 5.170 4.244 ( 0.837 -0.070 0.000) 0.840 4.283 ( 0.717 -1.038 0.000) 1.262 4.487 ( 0.318 -1.405 0.000) 1.440 4.492 ( 1.126 -0.563 0.000) 1.259 4.504 ( -0.302 -1.923 0.000) 1.947 4.513 ( 3.217 -1.175 0.000) 3.425 4.534 ( 5.151 -1.336 0.000) 5.322 4.546 ( 1.913 -3.405 0.000) 3.906 4.589 ( 0.737 -0.458 0.000) 0.868 4.612 ( 0.165 -1.498 0.000) 1.507 4.629 ( -0.605 -0.362 0.000) 0.705 4.641 ( 0.081 -0.771 0.000) 0.775 4.649 ( -0.095 0.439 0.000) 0.449 4.677 ( -0.281 -1.103 0.000) 1.139 4.708 ( 1.290 -0.605 0.000) 1.425 4.711 ( -0.238 -0.044 0.000) 0.242 4.731 ( -0.072 -1.704 0.000) 1.706 4.733 ( 0.001 0.049 0.000) 0.049 4.750 ( 0.410 -0.412 0.000) 0.581 4.759 ( 0.004 -1.212 0.000) 1.212 4.857 ( -0.331 -0.190 0.000) 0.382 4.879 ( 0.141 -0.670 0.000) 0.685 4.917 ( 0.093 0.335 0.000) 0.348 4.927 ( -0.006 0.650 0.000) 0.650 4.937 ( -1.414 1.294 0.000) 1.917 4.966 ( -1.002 0.445 0.000) 1.097 4.974 ( -0.776 0.107 0.000) 0.784 4.975 ( -3.121 1.566 0.000) 3.492 5.008 ( -1.762 -1.906 0.000) 2.596 5.010 ( -3.138 -0.250 0.000) 3.148 5.053 ( 0.325 3.609 0.000) 3.624 5.068 ( 0.276 2.134 0.000) 2.152 5.068 ( -1.246 2.280 0.000) 2.599 5.091 ( -0.605 2.808 0.000) 2.872 5.107 ( -0.729 1.676 0.000) 1.827 5.116 ( -2.037 0.195 0.000) 2.046 5.122 ( -4.781 4.571 0.000) 6.614 5.143 ( -1.895 2.321 0.000) 2.996 5.285 ( 4.296 0.066 0.000) 4.296 5.302 ( 3.919 -0.147 0.000) 3.922 5.395 ( -0.163 0.685 0.000) 0.704 5.435 ( -1.089 -0.725 0.000) 1.308 7.697 ( 0.022 0.543 0.000) 0.544 7.700 ( 0.062 0.254 0.000) 0.262 7.711 ( -0.034 -0.101 0.000) 0.107 7.720 ( -0.358 -0.212 0.000) 0.416 7.739 ( 0.555 1.079 0.000) 1.214 7.775 ( 1.630 -0.084 0.000) 1.632 7.853 ( -6.675 5.494 0.000) 8.645 7.897 ( -2.846 1.029 0.000) 3.026 8.024 ( 0.055 0.599 0.000) 0.601 8.028 ( 0.001 0.493 0.000) 0.493 8.048 ( 0.165 -0.113 0.000) 0.200 8.063 ( -0.735 -0.471 0.000) 0.873 8.098 ( 0.569 0.405 0.000) 0.699 8.131 ( 1.150 -0.754 0.000) 1.375 8.131 ( -0.681 0.720 0.000) 0.990 8.190 ( -1.193 -1.362 0.000) 1.811 8.589 ( -0.419 0.331 0.000) 0.534 8.593 ( -0.244 0.196 0.000) 0.313 8.599 ( 0.118 -0.085 0.000) 0.145 8.613 ( -0.518 -0.609 0.000) 0.799 8.697 ( 2.464 0.591 0.000) 2.534 8.732 ( 2.220 -0.764 0.000) 2.348 8.787 ( -0.954 -0.494 0.000) 1.074 8.806 ( 0.623 -2.238 0.000) 2.323 ======================= Grid point 7 (6/27) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( -2.987 2.309 0.000) 3.776 0.404 ( 2.987 2.309 0.000) 3.776 0.464 ( -2.552 4.427 0.000) 5.110 0.464 ( 2.552 4.427 0.000) 5.110 0.485 ( -2.394 -2.315 0.000) 3.330 0.485 ( 2.394 -2.315 0.000) 3.330 0.537 ( -0.818 -0.613 0.000) 1.022 0.537 ( 0.818 -0.613 0.000) 1.022 0.571 ( -3.189 1.499 0.000) 3.524 0.571 ( 3.189 1.499 0.000) 3.524 0.628 ( -0.278 3.017 0.000) 3.029 0.628 ( 0.278 3.017 0.000) 3.029 0.650 ( -1.557 -1.022 0.000) 1.863 0.650 ( 1.557 -1.022 0.000) 1.863 0.670 ( -2.506 0.064 0.000) 2.507 0.670 ( 2.506 0.064 0.000) 2.507 0.708 ( -2.924 0.881 0.000) 3.054 0.708 ( 2.924 0.881 0.000) 3.054 0.722 ( -2.043 -1.661 0.000) 2.633 0.722 ( 2.043 -1.661 0.000) 2.633 0.735 ( -1.001 -2.642 0.000) 2.825 0.735 ( 1.001 -2.642 0.000) 2.825 0.779 ( -1.326 -1.707 0.000) 2.162 0.779 ( 1.326 -1.707 0.000) 2.162 0.811 ( -3.052 0.908 0.000) 3.184 0.811 ( 3.052 0.908 0.000) 3.184 0.839 ( -0.605 1.496 0.000) 1.613 0.839 ( 0.605 1.496 0.000) 1.613 0.870 ( -4.451 -1.867 0.000) 4.827 0.870 ( 4.451 -1.867 0.000) 4.827 0.898 ( -1.474 1.721 0.000) 2.266 0.898 ( 1.474 1.721 0.000) 2.266 0.950 ( -0.381 -1.546 0.000) 1.592 0.950 ( 0.381 -1.546 0.000) 1.592 0.968 ( -0.275 0.411 0.000) 0.495 0.968 ( 0.275 0.411 0.000) 0.495 1.065 ( -2.311 0.820 0.000) 2.452 1.065 ( 2.311 0.820 0.000) 2.452 1.089 ( -1.968 1.045 0.000) 2.228 1.089 ( 1.968 1.045 0.000) 2.228 1.139 ( -2.722 2.472 0.000) 3.677 1.139 ( 2.722 2.472 0.000) 3.677 1.153 ( -4.288 -0.930 0.000) 4.387 1.153 ( 4.288 -0.930 0.000) 4.387 1.180 ( -1.883 -0.133 0.000) 1.888 1.180 ( 1.883 -0.133 0.000) 1.888 1.241 ( -1.276 3.466 0.000) 3.693 1.241 ( 1.276 3.466 0.000) 3.693 1.275 ( -3.266 -3.513 0.000) 4.797 1.275 ( 3.266 -3.513 0.000) 4.797 1.315 ( -2.856 1.792 0.000) 3.371 1.315 ( 2.856 1.792 0.000) 3.371 1.359 ( -2.992 3.856 0.000) 4.880 1.359 ( 2.992 3.856 0.000) 4.880 1.424 ( -1.573 -3.166 0.000) 3.535 1.424 ( 1.573 -3.166 0.000) 3.535 1.440 ( -1.628 -3.180 0.000) 3.573 1.440 ( 1.628 -3.180 0.000) 3.573 1.492 ( -2.159 -1.576 0.000) 2.673 1.492 ( 2.159 -1.576 0.000) 2.673 1.530 ( -3.325 0.891 0.000) 3.442 1.530 ( 3.325 0.891 0.000) 3.442 1.616 ( -0.763 -1.406 0.000) 1.599 1.616 ( 0.763 -1.406 0.000) 1.599 1.640 ( -1.951 -0.250 0.000) 1.967 1.640 ( 1.951 -0.250 0.000) 1.967 1.697 ( -1.040 -0.534 0.000) 1.170 1.697 ( 1.040 -0.534 0.000) 1.170 1.743 ( -1.653 -0.119 0.000) 1.658 1.743 ( 1.653 -0.119 0.000) 1.658 1.779 ( -1.444 -1.035 0.000) 1.776 1.779 ( 1.444 -1.035 0.000) 1.776 1.871 ( -2.796 2.738 0.000) 3.914 1.871 ( 2.796 2.738 0.000) 3.914 1.918 ( -0.727 1.183 0.000) 1.389 1.918 ( 0.727 1.183 0.000) 1.389 2.016 ( -2.085 -0.022 0.000) 2.085 2.016 ( 2.085 -0.022 0.000) 2.085 2.042 ( -3.161 -2.747 0.000) 4.188 2.042 ( 3.161 -2.747 0.000) 4.188 2.162 ( -1.179 2.858 0.000) 3.092 2.162 ( 1.179 2.858 0.000) 3.092 2.276 ( -0.664 -0.349 0.000) 0.750 2.276 ( 0.664 -0.349 0.000) 0.750 2.299 ( -0.448 0.992 0.000) 1.088 2.299 ( 0.448 0.992 0.000) 1.088 2.369 ( -1.389 -0.804 0.000) 1.605 2.369 ( 1.389 -0.804 0.000) 1.605 2.663 ( -1.579 0.769 0.000) 1.757 2.663 ( 1.579 0.769 0.000) 1.757 2.711 ( -1.761 -0.951 0.000) 2.002 2.711 ( 1.761 -0.951 0.000) 2.002 2.794 ( -3.996 1.834 0.000) 4.397 2.794 ( 3.996 1.834 0.000) 4.397 2.835 ( -9.058 -0.538 0.000) 9.074 2.835 ( 9.058 -0.538 0.000) 9.074 2.965 ( -8.174 2.410 0.000) 8.522 2.965 ( 8.174 2.410 0.000) 8.522 3.050 ( -8.260 -0.788 0.000) 8.298 3.050 ( 8.260 -0.788 0.000) 8.298 3.091 ( -2.067 -0.007 0.000) 2.067 3.091 ( 2.067 -0.007 0.000) 2.067 3.187 ( -3.283 -4.952 0.000) 5.941 3.187 ( 3.283 -4.952 0.000) 5.941 3.290 ( -0.072 3.269 0.000) 3.270 3.290 ( 0.072 3.269 0.000) 3.270 3.385 ( -2.299 3.014 0.000) 3.791 3.385 ( 2.299 3.014 0.000) 3.791 3.472 ( -0.131 -0.583 0.000) 0.598 3.472 ( 0.131 -0.583 0.000) 0.598 3.550 ( -0.259 -1.691 0.000) 1.711 3.550 ( 0.259 -1.691 0.000) 1.711 3.699 ( -2.963 0.149 0.000) 2.967 3.699 ( 2.963 0.149 0.000) 2.967 3.763 ( -1.555 -1.474 0.000) 2.143 3.763 ( 1.555 -1.474 0.000) 2.143 3.810 ( -1.795 1.275 0.000) 2.202 3.810 ( 1.795 1.275 0.000) 2.202 3.867 ( -0.168 -0.139 0.000) 0.218 3.867 ( 0.168 -0.139 0.000) 0.218 3.903 ( -2.259 -1.833 0.000) 2.909 3.903 ( 2.259 -1.833 0.000) 2.909 3.931 ( -1.003 -1.572 0.000) 1.865 3.931 ( 1.003 -1.572 0.000) 1.865 4.254 ( -0.864 -1.399 0.000) 1.644 4.254 ( 0.864 -1.399 0.000) 1.644 4.290 ( -0.997 -1.336 0.000) 1.668 4.290 ( 0.997 -1.336 0.000) 1.668 4.499 ( -0.099 -1.788 0.000) 1.791 4.499 ( 0.099 -1.788 0.000) 1.791 4.509 ( -1.640 -1.908 0.000) 2.516 4.509 ( 1.640 -1.908 0.000) 2.516 4.604 ( -0.331 -0.606 0.000) 0.690 4.604 ( 0.331 -0.606 0.000) 0.690 4.620 ( -0.254 -1.362 0.000) 1.386 4.620 ( 0.254 -1.362 0.000) 1.386 4.635 ( -1.592 -0.119 0.000) 1.596 4.635 ( 1.592 -0.119 0.000) 1.596 4.654 ( -1.931 -0.191 0.000) 1.941 4.654 ( 1.931 -0.191 0.000) 1.941 4.717 ( -0.401 -0.450 0.000) 0.603 4.717 ( 0.401 -0.450 0.000) 0.603 4.734 ( -0.033 -0.677 0.000) 0.678 4.734 ( 0.033 -0.677 0.000) 0.678 4.788 ( -4.172 0.234 0.000) 4.179 4.788 ( 4.172 0.234 0.000) 4.179 4.821 ( -5.637 -0.726 0.000) 5.684 4.821 ( 5.637 -0.726 0.000) 5.684 4.918 ( -0.486 0.389 0.000) 0.623 4.918 ( 0.486 0.389 0.000) 0.623 4.936 ( -1.230 0.496 0.000) 1.326 4.936 ( 1.230 0.496 0.000) 1.326 4.948 ( -1.249 0.272 0.000) 1.279 4.948 ( 1.249 0.272 0.000) 1.279 4.977 ( -0.516 -1.690 0.000) 1.767 4.977 ( 0.516 -1.690 0.000) 1.767 5.056 ( -0.261 3.342 0.000) 3.352 5.056 ( 0.261 3.342 0.000) 3.352 5.074 ( -1.074 3.571 0.000) 3.729 5.074 ( 1.074 3.571 0.000) 3.729 5.093 ( -0.618 1.955 0.000) 2.051 5.093 ( 0.618 1.955 0.000) 2.051 5.104 ( -1.201 1.615 0.000) 2.012 5.104 ( 1.201 1.615 0.000) 2.012 5.366 ( -2.643 0.190 0.000) 2.650 5.366 ( 2.643 0.190 0.000) 2.650 5.388 ( -3.288 -0.319 0.000) 3.303 5.388 ( 3.288 -0.319 0.000) 3.303 7.699 ( -0.119 0.279 0.000) 0.303 7.699 ( 0.119 0.279 0.000) 0.303 7.713 ( -0.235 -0.013 0.000) 0.235 7.713 ( 0.235 -0.013 0.000) 0.235 7.766 ( -2.124 2.788 0.000) 3.505 7.766 ( 2.124 2.788 0.000) 3.505 7.828 ( -3.086 0.095 0.000) 3.088 7.828 ( 3.086 0.095 0.000) 3.088 8.027 ( -0.105 0.477 0.000) 0.489 8.027 ( 0.105 0.477 0.000) 0.489 8.052 ( -0.268 -0.280 0.000) 0.387 8.052 ( 0.268 -0.280 0.000) 0.387 8.113 ( -0.846 0.555 0.000) 1.012 8.113 ( 0.846 0.555 0.000) 1.012 8.160 ( -1.455 -1.069 0.000) 1.806 8.160 ( 1.455 -1.069 0.000) 1.806 8.588 ( -0.182 0.310 0.000) 0.359 8.588 ( 0.182 0.310 0.000) 0.359 8.603 ( -0.286 -0.306 0.000) 0.419 8.603 ( 0.286 -0.306 0.000) 0.419 8.751 ( -2.215 0.125 0.000) 2.218 8.751 ( 2.215 0.125 0.000) 2.218 8.783 ( -2.123 -1.199 0.000) 2.438 8.783 ( 2.123 -1.199 0.000) 2.438 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 0.000 -4.302 0.000) 4.302 0.272 ( 0.000 4.302 0.000) 4.302 0.392 ( 0.000 -8.097 0.000) 8.097 0.392 ( 0.000 8.097 0.000) 8.097 0.450 ( 0.000 -1.388 0.000) 1.388 0.450 ( 0.000 1.388 0.000) 1.388 0.528 ( 0.000 -0.990 0.000) 0.990 0.528 ( 0.000 0.990 0.000) 0.990 0.591 ( 0.000 -1.742 0.000) 1.742 0.591 ( 0.000 1.742 0.000) 1.742 0.600 ( 0.000 -1.479 0.000) 1.479 0.600 ( 0.000 1.479 0.000) 1.479 0.605 ( 0.000 -2.163 0.000) 2.163 0.605 ( 0.000 2.163 0.000) 2.163 0.680 ( 0.000 -0.862 0.000) 0.862 0.680 ( 0.000 0.862 0.000) 0.862 0.699 ( 0.000 -1.831 0.000) 1.831 0.699 ( 0.000 1.831 0.000) 1.831 0.755 ( 0.000 -0.074 0.000) 0.074 0.755 ( 0.000 0.074 0.000) 0.074 0.757 ( 0.000 -1.151 0.000) 1.151 0.757 ( 0.000 1.151 0.000) 1.151 0.813 ( 0.000 -1.660 0.000) 1.660 0.813 ( 0.000 1.660 0.000) 1.660 0.825 ( 0.000 -3.555 0.000) 3.555 0.825 ( 0.000 3.555 0.000) 3.555 0.838 ( 0.000 -2.160 0.000) 2.160 0.838 ( 0.000 2.160 0.000) 2.160 0.842 ( 0.000 -1.595 0.000) 1.595 0.842 ( 0.000 1.595 0.000) 1.595 0.933 ( 0.000 -11.122 0.000) 11.122 0.933 ( 0.000 11.122 0.000) 11.122 0.936 ( 0.000 -0.343 0.000) 0.343 0.936 ( 0.000 0.343 0.000) 0.343 0.960 ( 0.000 -1.429 0.000) 1.429 0.960 ( 0.000 1.429 0.000) 1.429 0.967 ( 0.000 -0.767 0.000) 0.767 0.967 ( 0.000 0.767 0.000) 0.767 1.029 ( 0.000 -1.803 0.000) 1.803 1.029 ( 0.000 1.803 0.000) 1.803 1.157 ( 0.000 -1.787 0.000) 1.787 1.157 ( 0.000 1.787 0.000) 1.787 1.188 ( 0.000 -0.116 0.000) 0.116 1.188 ( 0.000 0.116 0.000) 0.116 1.267 ( 0.000 -2.554 0.000) 2.554 1.267 ( 0.000 2.554 0.000) 2.554 1.284 ( 0.000 -5.611 0.000) 5.611 1.284 ( 0.000 5.611 0.000) 5.611 1.303 ( 0.000 -1.003 0.000) 1.003 1.303 ( 0.000 1.003 0.000) 1.003 1.333 ( 0.000 -4.583 0.000) 4.583 1.333 ( 0.000 4.583 0.000) 4.583 1.336 ( 0.000 -2.056 0.000) 2.056 1.336 ( 0.000 2.056 0.000) 2.056 1.418 ( 0.000 -2.905 0.000) 2.905 1.418 ( 0.000 2.905 0.000) 2.905 1.429 ( 0.000 -2.259 0.000) 2.259 1.429 ( 0.000 2.259 0.000) 2.259 1.500 ( 0.000 -2.380 0.000) 2.380 1.500 ( 0.000 2.380 0.000) 2.380 1.518 ( 0.000 -3.540 0.000) 3.540 1.518 ( 0.000 3.540 0.000) 3.540 1.603 ( 0.000 -0.642 0.000) 0.642 1.603 ( 0.000 0.642 0.000) 0.642 1.610 ( 0.000 -0.399 0.000) 0.399 1.610 ( 0.000 0.399 0.000) 0.399 1.743 ( 0.000 -2.373 0.000) 2.373 1.743 ( 0.000 2.373 0.000) 2.373 1.748 ( 0.000 -0.232 0.000) 0.232 1.748 ( 0.000 0.232 0.000) 0.232 1.799 ( 0.000 -2.409 0.000) 2.409 1.799 ( 0.000 2.409 0.000) 2.409 1.814 ( 0.000 -1.941 0.000) 1.941 1.814 ( 0.000 1.941 0.000) 1.941 1.897 ( 0.000 -0.367 0.000) 0.367 1.897 ( 0.000 0.367 0.000) 0.367 1.935 ( 0.000 -2.422 0.000) 2.422 1.935 ( 0.000 2.422 0.000) 2.422 2.064 ( 0.000 -3.699 0.000) 3.699 2.064 ( 0.000 3.699 0.000) 3.699 2.168 ( 0.000 -2.202 0.000) 2.202 2.168 ( 0.000 2.202 0.000) 2.202 2.229 ( 0.000 -0.974 0.000) 0.974 2.229 ( 0.000 0.974 0.000) 0.974 2.328 ( 0.000 -3.445 0.000) 3.445 2.328 ( 0.000 3.445 0.000) 3.445 2.352 ( 0.000 -3.808 0.000) 3.808 2.352 ( 0.000 3.808 0.000) 3.808 2.569 ( 0.000 -0.655 0.000) 0.655 2.569 ( 0.000 0.655 0.000) 0.655 2.631 ( 0.000 -0.225 0.000) 0.225 2.631 ( 0.000 0.225 0.000) 0.225 2.706 ( 0.000 -1.551 0.000) 1.551 2.706 ( 0.000 1.551 0.000) 1.551 2.804 ( 0.000 -0.664 0.000) 0.664 2.804 ( 0.000 0.664 0.000) 0.664 2.946 ( 0.000 -2.105 0.000) 2.105 2.946 ( 0.000 2.105 0.000) 2.105 3.092 ( 0.000 -0.814 0.000) 0.814 3.092 ( 0.000 0.814 0.000) 0.814 3.214 ( 0.000 -0.344 0.000) 0.344 3.214 ( 0.000 0.344 0.000) 0.344 3.264 ( 0.000 -1.736 0.000) 1.736 3.264 ( 0.000 1.736 0.000) 1.736 3.333 ( 0.000 -1.083 0.000) 1.083 3.333 ( 0.000 1.083 0.000) 1.083 3.388 ( 0.000 -5.686 0.000) 5.686 3.388 ( 0.000 5.686 0.000) 5.686 3.548 ( 0.000 -0.843 0.000) 0.843 3.548 ( 0.000 0.843 0.000) 0.843 3.566 ( 0.000 -0.632 0.000) 0.632 3.566 ( 0.000 0.632 0.000) 0.632 3.628 ( 0.000 -1.498 0.000) 1.498 3.628 ( 0.000 1.498 0.000) 1.498 3.722 ( 0.000 -0.641 0.000) 0.641 3.722 ( 0.000 0.641 0.000) 0.641 3.834 ( 0.000 -1.834 0.000) 1.834 3.834 ( 0.000 1.834 0.000) 1.834 3.906 ( 0.000 -3.925 0.000) 3.925 3.906 ( 0.000 3.925 0.000) 3.925 3.924 ( 0.000 -1.735 0.000) 1.735 3.924 ( 0.000 1.735 0.000) 1.735 3.946 ( 0.000 -2.073 0.000) 2.073 3.946 ( 0.000 2.073 0.000) 2.073 4.131 ( 0.000 -0.115 0.000) 0.115 4.131 ( 0.000 0.115 0.000) 0.115 4.248 ( 0.000 -1.343 0.000) 1.343 4.248 ( 0.000 1.343 0.000) 1.343 4.451 ( 0.000 -0.479 0.000) 0.479 4.451 ( 0.000 0.479 0.000) 0.479 4.476 ( 0.000 -0.738 0.000) 0.738 4.476 ( 0.000 0.738 0.000) 0.738 4.484 ( 0.000 -0.102 0.000) 0.102 4.484 ( 0.000 0.102 0.000) 0.102 4.581 ( 0.000 -0.827 0.000) 0.827 4.581 ( 0.000 0.827 0.000) 0.827 4.630 ( 0.000 -0.119 0.000) 0.119 4.630 ( 0.000 0.119 0.000) 0.119 4.672 ( 0.000 -0.617 0.000) 0.617 4.672 ( 0.000 0.617 0.000) 0.617 4.685 ( 0.000 -1.903 0.000) 1.903 4.685 ( 0.000 1.903 0.000) 1.903 4.734 ( 0.000 -1.348 0.000) 1.348 4.734 ( 0.000 1.348 0.000) 1.348 4.741 ( 0.000 -0.422 0.000) 0.422 4.741 ( 0.000 0.422 0.000) 0.422 4.856 ( 0.000 -0.656 0.000) 0.656 4.856 ( 0.000 0.656 0.000) 0.656 4.926 ( 0.000 -0.325 0.000) 0.325 4.926 ( 0.000 0.325 0.000) 0.325 4.982 ( 0.000 -0.038 0.000) 0.038 4.982 ( 0.000 0.038 0.000) 0.038 4.992 ( 0.000 -1.729 0.000) 1.729 4.992 ( 0.000 1.729 0.000) 1.729 5.048 ( 0.000 -0.931 0.000) 0.931 5.048 ( 0.000 0.931 0.000) 0.931 5.089 ( 0.000 -0.301 0.000) 0.301 5.089 ( 0.000 0.301 0.000) 0.301 5.121 ( 0.000 -0.942 0.000) 0.942 5.121 ( 0.000 0.942 0.000) 0.942 5.140 ( 0.000 -0.146 0.000) 0.146 5.140 ( 0.000 0.146 0.000) 0.146 5.213 ( 0.000 -1.283 0.000) 1.283 5.213 ( 0.000 1.283 0.000) 1.283 5.233 ( 0.000 -0.828 0.000) 0.828 5.233 ( 0.000 0.828 0.000) 0.828 5.418 ( 0.000 -1.449 0.000) 1.449 5.418 ( 0.000 1.449 0.000) 1.449 7.706 ( 0.000 -0.321 0.000) 0.321 7.706 ( 0.000 0.321 0.000) 0.321 7.712 ( 0.000 -0.737 0.000) 0.737 7.712 ( 0.000 0.737 0.000) 0.737 7.749 ( 0.000 -0.676 0.000) 0.676 7.749 ( 0.000 0.676 0.000) 0.676 7.962 ( 0.000 -1.873 0.000) 1.873 7.962 ( 0.000 1.873 0.000) 1.873 8.040 ( 0.000 -0.533 0.000) 0.533 8.040 ( 0.000 0.533 0.000) 0.533 8.061 ( 0.000 -0.624 0.000) 0.624 8.061 ( 0.000 0.624 0.000) 0.624 8.100 ( 0.000 -0.817 0.000) 0.817 8.100 ( 0.000 0.817 0.000) 0.817 8.167 ( 0.000 -1.830 0.000) 1.830 8.167 ( 0.000 1.830 0.000) 1.830 8.597 ( 0.000 -0.075 0.000) 0.075 8.597 ( 0.000 0.075 0.000) 0.075 8.606 ( 0.000 -0.457 0.000) 0.457 8.606 ( 0.000 0.457 0.000) 0.457 8.685 ( 0.000 -1.001 0.000) 1.001 8.685 ( 0.000 1.001 0.000) 1.001 8.776 ( 0.000 -1.065 0.000) 1.065 8.776 ( 0.000 1.065 0.000) 1.065 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 4.400 -1.567 0.000) 4.671 0.350 ( 4.400 1.567 0.000) 4.671 0.443 ( 3.916 -6.138 0.000) 7.281 0.443 ( 3.916 6.138 0.000) 7.281 0.500 ( 3.042 -1.957 0.000) 3.618 0.500 ( 3.042 1.957 0.000) 3.618 0.505 ( -2.012 -1.696 0.000) 2.631 0.505 ( -2.012 1.696 0.000) 2.631 0.596 ( -0.419 -1.928 0.000) 1.973 0.596 ( -0.419 1.928 0.000) 1.973 0.613 ( 0.628 -1.444 0.000) 1.575 0.613 ( 0.628 1.444 0.000) 1.575 0.624 ( 3.268 -2.640 0.000) 4.201 0.624 ( 3.268 2.640 0.000) 4.201 0.683 ( 0.336 -0.695 0.000) 0.772 0.683 ( 0.336 0.695 0.000) 0.772 0.700 ( -0.077 -3.128 0.000) 3.129 0.700 ( -0.077 3.128 0.000) 3.129 0.721 ( -1.710 -1.116 0.000) 2.042 0.721 ( -1.710 1.116 0.000) 2.042 0.740 ( -1.458 -2.079 0.000) 2.539 0.740 ( -1.458 2.079 0.000) 2.539 0.781 ( -2.367 -1.323 0.000) 2.712 0.781 ( -2.367 1.323 0.000) 2.712 0.817 ( 0.088 -0.441 0.000) 0.450 0.817 ( 0.088 0.441 0.000) 0.450 0.855 ( 0.807 -1.528 0.000) 1.727 0.855 ( 0.807 1.528 0.000) 1.727 0.868 ( 1.245 -2.094 0.000) 2.436 0.868 ( 1.245 2.094 0.000) 2.436 0.912 ( -1.595 -0.949 0.000) 1.856 0.912 ( -1.595 0.949 0.000) 1.856 0.945 ( 0.413 -5.249 0.000) 5.265 0.945 ( 0.413 5.249 0.000) 5.265 0.971 ( 0.003 -0.362 0.000) 0.362 0.971 ( 0.003 0.362 0.000) 0.362 1.018 ( 4.740 -1.753 0.000) 5.054 1.018 ( 4.740 1.753 0.000) 5.054 1.055 ( 2.535 -1.116 0.000) 2.770 1.055 ( 2.535 1.116 0.000) 2.770 1.162 ( -2.429 -1.027 0.000) 2.637 1.162 ( -2.429 1.027 0.000) 2.637 1.163 ( 0.719 -1.306 0.000) 1.491 1.163 ( 0.719 1.306 0.000) 1.491 1.230 ( -2.820 -3.250 0.000) 4.303 1.230 ( -2.820 3.250 0.000) 4.303 1.261 ( -3.130 -2.294 0.000) 3.880 1.261 ( -3.130 2.294 0.000) 3.880 1.299 ( 1.311 -5.082 0.000) 5.249 1.299 ( 1.311 5.082 0.000) 5.249 1.338 ( 0.132 -4.692 0.000) 4.694 1.338 ( 0.132 4.692 0.000) 4.694 1.339 ( 0.751 -2.350 0.000) 2.467 1.339 ( 0.751 2.350 0.000) 2.467 1.412 ( 0.237 -3.054 0.000) 3.063 1.412 ( 0.237 3.054 0.000) 3.063 1.417 ( -1.304 -2.391 0.000) 2.723 1.417 ( -1.304 2.391 0.000) 2.723 1.495 ( -2.089 -3.428 0.000) 4.014 1.495 ( -2.089 3.428 0.000) 4.014 1.525 ( 1.595 -3.815 0.000) 4.135 1.525 ( 1.595 3.815 0.000) 4.135 1.604 ( -0.694 -0.995 0.000) 1.213 1.604 ( -0.694 0.995 0.000) 1.213 1.619 ( 1.608 -1.796 0.000) 2.411 1.619 ( 1.608 1.796 0.000) 2.411 1.708 ( -2.578 -1.912 0.000) 3.210 1.708 ( -2.578 1.912 0.000) 3.210 1.739 ( 0.143 -0.543 0.000) 0.562 1.739 ( 0.143 0.543 0.000) 0.562 1.789 ( -1.122 -1.503 0.000) 1.875 1.789 ( -1.122 1.503 0.000) 1.875 1.875 ( 3.053 -2.690 0.000) 4.069 1.875 ( 3.053 2.690 0.000) 4.069 1.933 ( -0.232 -1.556 0.000) 1.573 1.933 ( -0.232 1.556 0.000) 1.573 1.937 ( 3.535 -1.268 0.000) 3.755 1.937 ( 3.535 1.268 0.000) 3.755 2.053 ( -1.023 -2.631 0.000) 2.823 2.053 ( -1.023 2.631 0.000) 2.823 2.204 ( 1.963 -3.632 0.000) 4.128 2.204 ( 1.963 3.632 0.000) 4.128 2.230 ( 0.037 -1.910 0.000) 1.911 2.230 ( 0.037 1.910 0.000) 1.911 2.335 ( 0.447 -2.467 0.000) 2.507 2.335 ( 0.447 2.467 0.000) 2.507 2.347 ( -0.355 -3.236 0.000) 3.255 2.347 ( -0.355 3.236 0.000) 3.255 2.597 ( 4.309 -0.940 0.000) 4.410 2.597 ( 4.309 0.940 0.000) 4.410 2.704 ( -0.192 -1.563 0.000) 1.575 2.704 ( -0.192 1.563 0.000) 1.575 2.707 ( 4.062 -0.436 0.000) 4.085 2.707 ( 4.062 0.436 0.000) 4.085 2.854 ( 5.541 -1.564 0.000) 5.758 2.854 ( 5.541 1.564 0.000) 5.758 2.927 ( -2.168 -2.735 0.000) 3.490 2.927 ( -2.168 2.735 0.000) 3.490 3.088 ( -0.108 -0.921 0.000) 0.928 3.088 ( -0.108 0.921 0.000) 0.928 3.161 ( -4.736 -1.102 0.000) 4.862 3.161 ( -4.736 1.102 0.000) 4.862 3.206 ( -4.803 -1.953 0.000) 5.184 3.206 ( -4.803 1.953 0.000) 5.184 3.352 ( 1.245 -1.450 0.000) 1.911 3.352 ( 1.245 1.450 0.000) 1.911 3.381 ( -0.414 -5.214 0.000) 5.230 3.381 ( -0.414 5.214 0.000) 5.230 3.507 ( -2.016 -2.007 0.000) 2.845 3.507 ( -2.016 2.007 0.000) 2.845 3.542 ( -2.372 -2.233 0.000) 3.258 3.542 ( -2.372 2.233 0.000) 3.258 3.667 ( 2.622 -1.985 0.000) 3.289 3.667 ( 2.622 1.985 0.000) 3.289 3.708 ( 1.490 -0.395 0.000) 1.541 3.708 ( 1.490 0.395 0.000) 1.541 3.844 ( -0.766 -2.483 0.000) 2.598 3.844 ( -0.766 2.483 0.000) 2.598 3.872 ( -1.643 -1.375 0.000) 2.142 3.872 ( -1.643 1.375 0.000) 2.142 3.919 ( -1.615 -1.668 0.000) 2.322 3.919 ( -1.615 1.668 0.000) 2.322 3.947 ( -1.523 -1.284 0.000) 1.992 3.947 ( -1.523 1.284 0.000) 1.992 4.183 ( 4.523 -2.106 0.000) 4.989 4.183 ( 4.523 2.106 0.000) 4.989 4.257 ( 0.810 -1.219 0.000) 1.464 4.257 ( 0.810 1.219 0.000) 1.464 4.474 ( -0.104 -0.509 0.000) 0.519 4.474 ( -0.104 0.509 0.000) 0.519 4.487 ( 0.270 -0.798 0.000) 0.842 4.487 ( 0.270 0.798 0.000) 0.842 4.519 ( 5.466 -0.328 0.000) 5.476 4.519 ( 5.466 0.328 0.000) 5.476 4.586 ( 0.487 -0.521 0.000) 0.713 4.586 ( 0.487 0.521 0.000) 0.713 4.627 ( -0.302 -0.335 0.000) 0.451 4.627 ( -0.302 0.335 0.000) 0.451 4.664 ( -0.541 -0.678 0.000) 0.867 4.664 ( -0.541 0.678 0.000) 0.867 4.703 ( 1.166 -0.574 0.000) 1.299 4.703 ( 1.166 0.574 0.000) 1.299 4.724 ( -0.476 -0.977 0.000) 1.086 4.724 ( -0.476 0.977 0.000) 1.086 4.746 ( 0.426 -0.294 0.000) 0.518 4.746 ( 0.426 0.294 0.000) 0.518 4.861 ( 0.115 -0.680 0.000) 0.690 4.861 ( 0.115 0.680 0.000) 0.690 4.929 ( 0.288 -0.478 0.000) 0.558 4.929 ( 0.288 0.478 0.000) 0.558 4.966 ( -1.520 -1.460 0.000) 2.107 4.966 ( -1.520 1.460 0.000) 2.107 4.975 ( -0.986 -0.454 0.000) 1.085 4.975 ( -0.986 0.454 0.000) 1.085 5.001 ( -4.391 -0.746 0.000) 4.454 5.001 ( -4.391 0.746 0.000) 4.454 5.095 ( 0.485 -0.246 0.000) 0.543 5.095 ( 0.485 0.246 0.000) 0.543 5.101 ( -0.664 -0.855 0.000) 1.082 5.101 ( -0.664 0.855 0.000) 1.082 5.132 ( -0.608 -0.083 0.000) 0.613 5.132 ( -0.608 0.083 0.000) 0.613 5.168 ( -2.907 -0.243 0.000) 2.917 5.168 ( -2.907 0.243 0.000) 2.917 5.293 ( 4.098 -0.615 0.000) 4.144 5.293 ( 4.098 0.615 0.000) 4.144 5.415 ( -0.649 -1.121 0.000) 1.295 5.415 ( -0.649 1.121 0.000) 1.295 7.706 ( -0.002 -0.298 0.000) 0.298 7.706 ( -0.002 0.298 0.000) 0.298 7.710 ( -0.172 -0.631 0.000) 0.654 7.710 ( -0.172 0.631 0.000) 0.654 7.764 ( 1.412 -1.022 0.000) 1.743 7.764 ( 1.412 1.022 0.000) 1.743 7.906 ( -4.419 -0.647 0.000) 4.466 7.906 ( -4.419 0.647 0.000) 4.466 8.040 ( 0.039 -0.593 0.000) 0.594 8.040 ( 0.039 0.593 0.000) 0.594 8.045 ( -0.533 -1.159 0.000) 1.276 8.045 ( -0.533 1.159 0.000) 1.276 8.112 ( 0.819 -0.929 0.000) 1.238 8.112 ( 0.819 0.929 0.000) 1.238 8.157 ( -0.898 -1.655 0.000) 1.883 8.157 ( -0.898 1.655 0.000) 1.883 8.597 ( -0.050 -0.150 0.000) 0.159 8.597 ( -0.050 0.150 0.000) 0.159 8.599 ( -0.371 -0.609 0.000) 0.713 8.599 ( -0.371 0.609 0.000) 0.713 8.713 ( 2.150 -0.927 0.000) 2.342 8.713 ( 2.150 0.927 0.000) 2.342 8.782 ( -0.076 -0.273 0.000) 0.284 8.782 ( -0.076 0.273 0.000) 0.284 ======================= Grid point 14 (9/27) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -3.571 -1.766 0.000) 3.984 0.433 ( -3.571 1.766 0.000) 3.984 0.433 ( 3.571 -1.766 0.000) 3.984 0.433 ( 3.571 1.766 0.000) 3.984 0.524 ( -1.431 -1.225 0.000) 1.884 0.524 ( 1.431 -1.225 0.000) 1.884 0.524 ( -1.431 1.225 0.000) 1.884 0.524 ( 1.431 1.225 0.000) 1.884 0.609 ( -1.559 -1.819 0.000) 2.396 0.609 ( 1.559 -1.819 0.000) 2.396 0.609 ( -1.559 1.819 0.000) 2.396 0.609 ( 1.559 1.819 0.000) 2.396 0.672 ( -1.917 -1.989 0.000) 2.763 0.672 ( 1.917 -1.989 0.000) 2.763 0.672 ( -1.917 1.989 0.000) 2.763 0.672 ( 1.917 1.989 0.000) 2.763 0.715 ( -0.770 -1.533 0.000) 1.716 0.715 ( 0.769 -1.534 0.000) 1.716 0.715 ( -0.770 1.533 0.000) 1.716 0.715 ( 0.770 1.533 0.000) 1.716 0.725 ( -2.870 -1.839 0.000) 3.408 0.725 ( 2.870 -1.839 0.000) 3.408 0.725 ( -2.870 1.839 0.000) 3.408 0.725 ( 2.870 1.839 0.000) 3.408 0.835 ( -1.845 -1.008 0.000) 2.103 0.835 ( 1.845 -1.008 0.000) 2.103 0.835 ( -1.845 1.008 0.000) 2.103 0.835 ( 1.845 1.008 0.000) 2.103 0.897 ( -0.541 -2.855 0.000) 2.906 0.897 ( 0.541 -2.855 0.000) 2.906 0.897 ( -0.541 2.855 0.000) 2.906 0.897 ( 0.541 2.855 0.000) 2.906 0.959 ( -0.945 -2.210 0.000) 2.403 0.959 ( 0.945 -2.210 0.000) 2.403 0.959 ( -0.945 2.210 0.000) 2.403 0.959 ( 0.945 2.210 0.000) 2.403 1.094 ( -3.215 -1.234 0.000) 3.443 1.094 ( -3.215 1.234 0.000) 3.443 1.094 ( 3.215 -1.234 0.000) 3.443 1.094 ( 3.215 1.234 0.000) 3.443 1.153 ( -4.667 -1.384 0.000) 4.868 1.153 ( -4.667 1.384 0.000) 4.868 1.153 ( 4.667 -1.384 0.000) 4.868 1.153 ( 4.667 1.384 0.000) 4.868 1.194 ( -2.301 -2.184 0.000) 3.172 1.194 ( 2.301 -2.184 0.000) 3.172 1.194 ( -2.301 2.184 0.000) 3.172 1.194 ( 2.301 2.184 0.000) 3.172 1.330 ( -1.035 -4.324 0.000) 4.446 1.330 ( 1.035 -4.324 0.000) 4.446 1.330 ( -1.035 4.324 0.000) 4.446 1.330 ( 1.035 4.324 0.000) 4.446 1.375 ( -2.207 -2.569 0.000) 3.386 1.375 ( 2.207 -2.569 0.000) 3.386 1.375 ( -2.207 2.569 0.000) 3.386 1.375 ( 2.207 2.569 0.000) 3.386 1.440 ( -2.362 -3.409 0.000) 4.147 1.440 ( 2.362 -3.409 0.000) 4.147 1.440 ( -2.362 3.409 0.000) 4.147 1.440 ( 2.362 3.409 0.000) 4.147 1.571 ( -2.265 -2.798 0.000) 3.600 1.571 ( 2.265 -2.798 0.000) 3.600 1.571 ( -2.265 2.798 0.000) 3.600 1.571 ( 2.265 2.798 0.000) 3.600 1.657 ( -1.869 -1.904 0.000) 2.668 1.657 ( 1.869 -1.904 0.000) 2.668 1.657 ( -1.869 1.904 0.000) 2.668 1.657 ( 1.869 1.904 0.000) 2.668 1.758 ( -1.414 -1.044 0.000) 1.758 1.758 ( 1.414 -1.044 0.000) 1.758 1.758 ( -1.414 1.044 0.000) 1.758 1.758 ( 1.414 1.044 0.000) 1.758 1.919 ( -1.213 -1.702 0.000) 2.090 1.919 ( 1.213 -1.702 0.000) 2.090 1.919 ( -1.213 1.702 0.000) 2.090 1.919 ( 1.213 1.702 0.000) 2.090 2.014 ( -2.753 -0.351 0.000) 2.776 2.014 ( -2.753 0.351 0.000) 2.776 2.014 ( 2.753 -0.351 0.000) 2.776 2.014 ( 2.753 0.351 0.000) 2.776 2.227 ( -0.410 -3.299 0.000) 3.324 2.227 ( 0.410 -3.299 0.000) 3.324 2.227 ( -0.410 3.299 0.000) 3.324 2.227 ( 0.410 3.299 0.000) 3.324 2.341 ( -0.201 -1.962 0.000) 1.972 2.341 ( 0.201 -1.962 0.000) 1.972 2.341 ( -0.201 1.962 0.000) 1.972 2.341 ( 0.201 1.962 0.000) 1.972 2.688 ( -1.853 -1.366 0.000) 2.301 2.688 ( 1.853 -1.366 0.000) 2.301 2.688 ( -1.853 1.366 0.000) 2.301 2.688 ( 1.853 1.366 0.000) 2.301 2.822 ( -7.091 -0.863 0.000) 7.143 2.822 ( -7.091 0.863 0.000) 7.143 2.822 ( 7.091 -0.863 0.000) 7.143 2.822 ( 7.091 0.863 0.000) 7.143 3.020 ( -7.927 -2.359 0.000) 8.271 3.020 ( -7.927 2.359 0.000) 8.271 3.020 ( 7.927 -2.359 0.000) 8.271 3.020 ( 7.927 2.359 0.000) 8.271 3.108 ( -2.718 -2.180 0.000) 3.485 3.108 ( 2.718 -2.180 0.000) 3.485 3.108 ( -2.718 2.180 0.000) 3.485 3.108 ( 2.718 2.180 0.000) 3.485 3.372 ( -0.536 -3.808 0.000) 3.845 3.372 ( 0.536 -3.808 0.000) 3.845 3.372 ( -0.536 3.808 0.000) 3.845 3.372 ( 0.536 3.808 0.000) 3.845 3.497 ( -1.126 -2.817 0.000) 3.034 3.497 ( 1.126 -2.817 0.000) 3.034 3.497 ( -1.126 2.817 0.000) 3.034 3.497 ( 1.126 2.817 0.000) 3.034 3.725 ( -1.797 -1.980 0.000) 2.674 3.725 ( 1.797 -1.980 0.000) 2.674 3.725 ( -1.797 1.980 0.000) 2.674 3.725 ( 1.797 1.980 0.000) 2.674 3.845 ( -1.283 -1.979 0.000) 2.359 3.845 ( 1.283 -1.979 0.000) 2.359 3.845 ( -1.283 1.979 0.000) 2.359 3.845 ( 1.283 1.979 0.000) 2.359 3.895 ( -1.149 -1.362 0.000) 1.782 3.895 ( 1.149 -1.362 0.000) 1.782 3.895 ( -1.149 1.362 0.000) 1.782 3.895 ( 1.149 1.362 0.000) 1.782 4.258 ( -1.515 -1.402 0.000) 2.064 4.258 ( 1.515 -1.402 0.000) 2.064 4.258 ( -1.515 1.402 0.000) 2.064 4.258 ( 1.515 1.402 0.000) 2.064 4.480 ( -0.624 -0.355 0.000) 0.718 4.480 ( 0.624 -0.355 0.000) 0.718 4.480 ( -0.624 0.355 0.000) 0.718 4.480 ( 0.624 0.355 0.000) 0.718 4.599 ( -0.246 -0.339 0.000) 0.419 4.599 ( 0.246 -0.339 0.000) 0.419 4.599 ( -0.246 0.339 0.000) 0.419 4.599 ( 0.246 0.339 0.000) 0.419 4.642 ( -1.894 -0.707 0.000) 2.021 4.642 ( -1.894 0.707 0.000) 2.021 4.642 ( 1.894 -0.707 0.000) 2.021 4.642 ( 1.894 0.707 0.000) 2.021 4.721 ( -0.282 -0.582 0.000) 0.646 4.721 ( 0.282 -0.582 0.000) 0.646 4.721 ( -0.282 0.582 0.000) 0.646 4.721 ( 0.282 0.582 0.000) 0.646 4.799 ( -5.288 -0.929 0.000) 5.369 4.799 ( -5.288 0.929 0.000) 5.369 4.799 ( 5.288 -0.929 0.000) 5.369 4.799 ( 5.288 0.929 0.000) 5.369 4.940 ( -0.739 -1.164 0.000) 1.379 4.940 ( 0.739 -1.164 0.000) 1.379 4.940 ( -0.739 1.164 0.000) 1.379 4.940 ( 0.739 1.164 0.000) 1.379 4.949 ( -0.790 -0.332 0.000) 0.857 4.949 ( -0.790 0.332 0.000) 0.857 4.949 ( 0.790 -0.332 0.000) 0.857 4.949 ( 0.790 0.332 0.000) 0.857 5.105 ( -0.232 -0.901 0.000) 0.930 5.105 ( 0.232 -0.901 0.000) 0.930 5.105 ( -0.232 0.901 0.000) 0.930 5.105 ( 0.232 0.901 0.000) 0.930 5.121 ( -0.428 -0.505 0.000) 0.662 5.121 ( 0.428 -0.505 0.000) 0.662 5.121 ( -0.428 0.505 0.000) 0.662 5.121 ( 0.428 0.505 0.000) 0.662 5.376 ( -2.988 -0.687 0.000) 3.066 5.376 ( -2.988 0.687 0.000) 3.066 5.376 ( 2.988 -0.687 0.000) 3.066 5.376 ( 2.988 0.687 0.000) 3.066 7.707 ( -0.105 -0.422 0.000) 0.434 7.707 ( 0.105 -0.422 0.000) 0.434 7.707 ( -0.105 0.422 0.000) 0.434 7.707 ( 0.105 0.422 0.000) 0.434 7.815 ( -3.380 -1.543 0.000) 3.715 7.815 ( -3.380 1.543 0.000) 3.715 7.815 ( 3.380 -1.543 0.000) 3.715 7.815 ( 3.380 1.543 0.000) 3.715 8.041 ( -0.017 -0.762 0.000) 0.763 8.041 ( 0.017 -0.762 0.000) 0.763 8.041 ( -0.017 0.762 0.000) 0.763 8.041 ( 0.017 0.762 0.000) 0.763 8.133 ( -1.111 -1.303 0.000) 1.712 8.133 ( 1.111 -1.303 0.000) 1.712 8.133 ( -1.111 1.303 0.000) 1.712 8.133 ( 1.111 1.303 0.000) 1.712 8.596 ( -0.014 -0.424 0.000) 0.425 8.596 ( 0.014 -0.424 0.000) 0.425 8.596 ( -0.014 0.424 0.000) 0.425 8.596 ( 0.014 0.424 0.000) 0.425 8.760 ( -1.819 -0.820 0.000) 1.995 8.760 ( -1.819 0.820 0.000) 1.995 8.760 ( 1.819 -0.820 0.000) 1.995 8.760 ( 1.819 0.820 0.000) 1.995 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.193 ( 0.000 0.000 9.391) 9.391 0.202 ( 0.000 0.000 9.598) 9.598 0.400 ( 0.000 0.000 -0.489) 0.489 0.435 ( 0.000 0.000 20.428) 20.428 0.449 ( 0.000 0.000 -3.695) 3.695 0.460 ( 0.000 0.000 -0.606) 0.606 0.473 ( 0.000 0.000 0.281) 0.281 0.482 ( 0.000 0.000 -0.278) 0.278 0.510 ( 0.000 0.000 -2.263) 2.263 0.570 ( 0.000 0.000 -1.171) 1.171 0.571 ( 0.000 0.000 -4.236) 4.236 0.576 ( 0.000 0.000 -0.352) 0.352 0.588 ( 0.000 0.000 -1.964) 1.964 0.606 ( 0.000 0.000 0.324) 0.324 0.660 ( 0.000 0.000 1.865) 1.865 0.668 ( 0.000 0.000 0.141) 0.141 0.695 ( 0.000 0.000 -2.051) 2.051 0.706 ( 0.000 0.000 1.390) 1.390 0.711 ( 0.000 0.000 -1.785) 1.785 0.715 ( 0.000 0.000 3.102) 3.102 0.742 ( 0.000 0.000 -2.176) 2.176 0.746 ( 0.000 0.000 -4.456) 4.456 0.776 ( 0.000 0.000 -3.400) 3.400 0.776 ( 0.000 0.000 -0.233) 0.233 0.791 ( 0.000 0.000 -2.037) 2.037 0.821 ( 0.000 0.000 3.679) 3.679 0.856 ( 0.000 0.000 0.580) 0.580 0.863 ( 0.000 0.000 0.870) 0.870 0.869 ( 0.000 0.000 5.194) 5.194 0.905 ( 0.000 0.000 -1.221) 1.221 0.907 ( 0.000 0.000 -3.587) 3.587 0.917 ( 0.000 0.000 2.592) 2.592 0.922 ( 0.000 0.000 -0.059) 0.059 0.969 ( 0.000 0.000 -1.110) 1.110 0.974 ( 0.000 0.000 4.288) 4.288 0.981 ( 0.000 0.000 1.031) 1.031 1.040 ( 0.000 0.000 2.632) 2.632 1.071 ( 0.000 0.000 -0.025) 0.025 1.081 ( 0.000 0.000 -0.725) 0.725 1.090 ( 0.000 0.000 -0.403) 0.403 1.103 ( 0.000 0.000 -2.567) 2.567 1.106 ( 0.000 0.000 -4.837) 4.837 1.118 ( 0.000 0.000 4.828) 4.828 1.171 ( 0.000 0.000 -1.872) 1.872 1.179 ( 0.000 0.000 2.184) 2.184 1.184 ( 0.000 0.000 -1.470) 1.470 1.220 ( 0.000 0.000 -0.814) 0.814 1.224 ( 0.000 0.000 -0.246) 0.246 1.231 ( 0.000 0.000 -0.250) 0.250 1.266 ( 0.000 0.000 -1.426) 1.426 1.305 ( 0.000 0.000 -3.059) 3.059 1.344 ( 0.000 0.000 3.456) 3.456 1.370 ( 0.000 0.000 -0.599) 0.599 1.400 ( 0.000 0.000 -1.555) 1.555 1.423 ( 0.000 0.000 -1.119) 1.119 1.472 ( 0.000 0.000 2.151) 2.151 1.481 ( 0.000 0.000 -0.638) 0.638 1.483 ( 0.000 0.000 -3.440) 3.440 1.515 ( 0.000 0.000 -0.154) 0.154 1.515 ( 0.000 0.000 4.158) 4.158 1.536 ( 0.000 0.000 -0.688) 0.688 1.560 ( 0.000 0.000 -4.585) 4.585 1.578 ( 0.000 0.000 -1.599) 1.599 1.594 ( 0.000 0.000 -0.169) 0.169 1.622 ( 0.000 0.000 1.188) 1.188 1.667 ( 0.000 0.000 -1.110) 1.110 1.689 ( 0.000 0.000 2.579) 2.579 1.713 ( 0.000 0.000 0.958) 0.958 1.718 ( 0.000 0.000 1.274) 1.274 1.736 ( 0.000 0.000 1.152) 1.152 1.760 ( 0.000 0.000 1.996) 1.996 1.810 ( 0.000 0.000 0.257) 0.257 1.841 ( 0.000 0.000 -1.449) 1.449 1.859 ( 0.000 0.000 -1.711) 1.711 1.885 ( 0.000 0.000 0.790) 0.790 1.901 ( 0.000 0.000 -0.616) 0.616 1.918 ( 0.000 0.000 -1.481) 1.481 1.923 ( 0.000 0.000 -0.808) 0.808 1.983 ( 0.000 0.000 2.057) 2.057 2.048 ( 0.000 0.000 2.380) 2.380 2.083 ( 0.000 0.000 -1.950) 1.950 2.168 ( 0.000 0.000 -2.578) 2.578 2.234 ( 0.000 0.000 1.359) 1.359 2.244 ( 0.000 0.000 -0.217) 0.217 2.257 ( 0.000 0.000 -1.319) 1.319 2.286 ( 0.000 0.000 -0.631) 0.631 2.347 ( 0.000 0.000 0.269) 0.269 2.396 ( 0.000 0.000 -2.494) 2.494 2.555 ( 0.000 0.000 1.261) 1.261 2.560 ( 0.000 0.000 -0.160) 0.160 2.591 ( 0.000 0.000 -0.975) 0.975 2.620 ( 0.000 0.000 -0.547) 0.547 2.792 ( 0.000 0.000 4.338) 4.338 2.802 ( 0.000 0.000 -0.162) 0.162 2.832 ( 0.000 0.000 -1.220) 1.220 2.834 ( 0.000 0.000 4.252) 4.252 2.908 ( 0.000 0.000 4.041) 4.041 2.915 ( 0.000 0.000 2.388) 2.388 2.939 ( 0.000 0.000 -1.923) 1.923 3.030 ( 0.000 0.000 -4.042) 4.042 3.193 ( 0.000 0.000 -1.695) 1.695 3.202 ( 0.000 0.000 -4.007) 4.007 3.212 ( 0.000 0.000 1.672) 1.672 3.273 ( 0.000 0.000 0.953) 0.953 3.280 ( 0.000 0.000 -0.840) 0.840 3.312 ( 0.000 0.000 -0.689) 0.689 3.446 ( 0.000 0.000 1.185) 1.185 3.456 ( 0.000 0.000 3.859) 3.859 3.495 ( 0.000 0.000 -0.254) 0.254 3.562 ( 0.000 0.000 -0.918) 0.918 3.571 ( 0.000 0.000 0.146) 0.146 3.575 ( 0.000 0.000 -0.293) 0.293 3.618 ( 0.000 0.000 0.448) 0.448 3.682 ( 0.000 0.000 2.577) 2.577 3.683 ( 0.000 0.000 -0.098) 0.098 3.708 ( 0.000 0.000 -0.877) 0.877 3.718 ( 0.000 0.000 -2.986) 2.986 3.815 ( 0.000 0.000 0.501) 0.501 3.833 ( 0.000 0.000 0.106) 0.106 3.898 ( 0.000 0.000 1.573) 1.573 3.958 ( 0.000 0.000 -1.804) 1.804 4.009 ( 0.000 0.000 1.210) 1.210 4.016 ( 0.000 0.000 0.313) 0.313 4.055 ( 0.000 0.000 -5.872) 5.872 4.095 ( 0.000 0.000 -0.672) 0.672 4.186 ( 0.000 0.000 -4.318) 4.318 4.295 ( 0.000 0.000 0.167) 0.167 4.324 ( 0.000 0.000 -1.127) 1.127 4.468 ( 0.000 0.000 2.712) 2.712 4.495 ( 0.000 0.000 2.125) 2.125 4.529 ( 0.000 0.000 -0.346) 0.346 4.534 ( 0.000 0.000 1.243) 1.243 4.593 ( 0.000 0.000 -2.277) 2.277 4.593 ( 0.000 0.000 1.846) 1.846 4.609 ( 0.000 0.000 6.308) 6.308 4.611 ( 0.000 0.000 1.147) 1.147 4.619 ( 0.000 0.000 -2.251) 2.251 4.640 ( 0.000 0.000 0.244) 0.244 4.662 ( 0.000 0.000 0.980) 0.980 4.683 ( 0.000 0.000 -1.859) 1.859 4.697 ( 0.000 0.000 -0.678) 0.678 4.725 ( 0.000 0.000 -0.389) 0.389 4.727 ( 0.000 0.000 0.645) 0.645 4.758 ( 0.000 0.000 0.139) 0.139 4.759 ( 0.000 0.000 -0.324) 0.324 4.795 ( 0.000 0.000 0.138) 0.138 4.878 ( 0.000 0.000 0.456) 0.456 4.883 ( 0.000 0.000 1.606) 1.606 4.889 ( 0.000 0.000 -2.337) 2.337 4.901 ( 0.000 0.000 -3.842) 3.842 4.927 ( 0.000 0.000 -0.339) 0.339 4.952 ( 0.000 0.000 2.159) 2.159 4.956 ( 0.000 0.000 2.582) 2.582 4.962 ( 0.000 0.000 -1.684) 1.684 4.986 ( 0.000 0.000 0.154) 0.154 5.016 ( 0.000 0.000 0.249) 0.249 5.024 ( 0.000 0.000 0.385) 0.385 5.025 ( 0.000 0.000 1.321) 1.321 5.036 ( 0.000 0.000 -0.976) 0.976 5.056 ( 0.000 0.000 -1.112) 1.112 5.093 ( 0.000 0.000 -0.679) 0.679 5.095 ( 0.000 0.000 -1.162) 1.162 5.115 ( 0.000 0.000 -1.444) 1.444 5.125 ( 0.000 0.000 -3.001) 3.001 5.269 ( 0.000 0.000 4.951) 4.951 5.303 ( 0.000 0.000 3.535) 3.535 5.380 ( 0.000 0.000 -0.278) 0.278 5.431 ( 0.000 0.000 -2.376) 2.376 7.692 ( 0.000 0.000 0.238) 0.238 7.695 ( 0.000 0.000 0.223) 0.223 7.703 ( 0.000 0.000 -0.189) 0.189 7.717 ( 0.000 0.000 0.414) 0.414 7.720 ( 0.000 0.000 -0.885) 0.885 7.748 ( 0.000 0.000 1.833) 1.833 7.748 ( 0.000 0.000 -0.799) 0.799 7.867 ( 0.000 0.000 -3.488) 3.488 8.048 ( 0.000 0.000 2.606) 2.606 8.072 ( 0.000 0.000 1.995) 1.995 8.082 ( 0.000 0.000 0.229) 0.229 8.083 ( 0.000 0.000 0.082) 0.082 8.118 ( 0.000 0.000 -0.346) 0.346 8.128 ( 0.000 0.000 -0.518) 0.518 8.219 ( 0.000 0.000 -0.171) 0.171 8.229 ( 0.000 0.000 -0.546) 0.546 8.601 ( 0.000 0.000 0.351) 0.351 8.608 ( 0.000 0.000 1.429) 1.429 8.628 ( 0.000 0.000 2.638) 2.638 8.638 ( 0.000 0.000 -1.104) 1.104 8.690 ( 0.000 0.000 -1.878) 1.878 8.735 ( 0.000 0.000 -1.713) 1.713 8.789 ( 0.000 0.000 0.306) 0.306 8.804 ( 0.000 0.000 -0.293) 0.293 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 4.737 0.000 6.430) 7.987 0.284 ( 7.162 0.000 4.153) 8.279 0.422 ( 1.236 0.000 1.452) 1.906 0.438 ( -1.696 0.000 -1.148) 2.048 0.472 ( 1.371 0.000 -1.297) 1.887 0.478 ( -0.307 0.000 0.026) 0.309 0.508 ( 2.022 0.000 -2.913) 3.546 0.522 ( 1.072 0.000 2.217) 2.463 0.537 ( -1.400 0.000 -3.066) 3.370 0.551 ( 0.371 0.000 -0.303) 0.479 0.572 ( 0.804 0.000 -2.018) 2.172 0.584 ( -0.221 0.000 0.321) 0.390 0.598 ( 0.758 0.000 -0.711) 1.039 0.604 ( 0.845 0.000 2.220) 2.375 0.654 ( 2.909 0.000 -1.155) 3.130 0.666 ( -0.172 0.000 0.658) 0.680 0.696 ( -0.357 0.000 -2.075) 2.106 0.697 ( -0.647 0.000 0.119) 0.658 0.722 ( 1.386 0.000 -0.973) 1.694 0.727 ( -0.690 0.000 0.679) 0.967 0.732 ( 2.331 0.000 -0.851) 2.481 0.757 ( 0.078 0.000 -2.448) 2.450 0.781 ( -0.738 0.000 0.535) 0.911 0.803 ( -0.771 0.000 0.237) 0.807 0.815 ( 0.177 0.000 0.422) 0.458 0.841 ( -0.131 0.000 0.582) 0.596 0.860 ( 1.911 0.000 -1.758) 2.597 0.863 ( 0.153 0.000 0.999) 1.011 0.878 ( -0.017 0.000 0.435) 0.435 0.881 ( 1.442 0.000 0.599) 1.561 0.895 ( 0.751 0.000 0.942) 1.205 0.917 ( -0.673 0.000 0.484) 0.829 0.960 ( -0.440 0.000 -0.277) 0.520 0.984 ( 1.240 0.000 1.832) 2.212 0.986 ( 2.637 0.000 -0.649) 2.716 1.001 ( -2.257 0.000 0.348) 2.284 1.028 ( 3.181 0.000 1.491) 3.513 1.035 ( -1.361 0.000 0.370) 1.410 1.076 ( 0.779 0.000 1.963) 2.112 1.099 ( -0.690 0.000 -2.141) 2.249 1.114 ( 0.049 0.000 0.272) 0.276 1.116 ( 0.485 0.000 1.302) 1.390 1.132 ( 0.646 0.000 0.357) 0.738 1.172 ( 0.017 0.000 0.258) 0.258 1.175 ( -2.438 0.000 0.086) 2.439 1.187 ( -0.080 0.000 -1.270) 1.272 1.190 ( 1.073 0.000 -1.879) 2.164 1.226 ( 0.631 0.000 0.075) 0.636 1.243 ( 1.667 0.000 -0.603) 1.773 1.254 ( -1.841 0.000 -0.393) 1.883 1.298 ( -0.714 0.000 -3.479) 3.551 1.329 ( -1.339 0.000 3.300) 3.561 1.345 ( -2.010 0.000 -0.889) 2.197 1.376 ( -2.170 0.000 -0.711) 2.284 1.427 ( 0.258 0.000 -3.278) 3.289 1.467 ( -0.291 0.000 -1.129) 1.166 1.471 ( 0.012 0.000 1.163) 1.163 1.492 ( 0.585 0.000 0.877) 1.054 1.502 ( -0.993 0.000 2.422) 2.617 1.508 ( -0.321 0.000 -3.145) 3.162 1.526 ( -0.850 0.000 2.055) 2.224 1.562 ( -0.969 0.000 -1.072) 1.445 1.589 ( 1.260 0.000 -2.421) 2.729 1.609 ( 0.426 0.000 -0.633) 0.763 1.635 ( 1.068 0.000 0.962) 1.437 1.657 ( 0.248 0.000 -0.424) 0.491 1.692 ( 0.319 0.000 1.032) 1.080 1.716 ( -1.648 0.000 0.836) 1.848 1.749 ( 1.341 0.000 0.352) 1.386 1.756 ( 2.381 0.000 -0.391) 2.413 1.763 ( 0.415 0.000 3.161) 3.188 1.821 ( 0.092 0.000 1.212) 1.216 1.853 ( 1.267 0.000 -1.736) 2.149 1.861 ( -2.585 0.000 0.804) 2.707 1.875 ( -1.817 0.000 -0.406) 1.862 1.918 ( -0.602 0.000 -1.006) 1.173 1.925 ( 3.939 0.000 -0.349) 3.954 1.979 ( 5.288 0.000 -5.153) 7.384 2.023 ( 1.552 0.000 0.657) 1.686 2.078 ( 2.092 0.000 2.400) 3.184 2.095 ( 0.110 0.000 -1.807) 1.810 2.185 ( -2.846 0.000 0.728) 2.938 2.202 ( 2.174 0.000 -2.771) 3.522 2.239 ( -0.611 0.000 -1.820) 1.920 2.275 ( 1.336 0.000 0.562) 1.449 2.325 ( 1.617 0.000 -1.856) 2.461 2.334 ( -1.168 0.000 0.282) 1.202 2.382 ( -1.122 0.000 -2.297) 2.556 2.608 ( 4.087 0.000 0.246) 4.094 2.638 ( 6.544 0.000 1.199) 6.653 2.661 ( 6.351 0.000 -0.430) 6.366 2.672 ( 2.632 0.000 1.270) 2.922 2.758 ( -1.417 0.000 4.744) 4.951 2.788 ( -0.663 0.000 3.583) 3.644 2.823 ( -1.413 0.000 -0.370) 1.460 2.857 ( 1.940 0.000 1.936) 2.741 2.924 ( 1.901 0.000 -0.068) 1.902 2.929 ( -1.187 0.000 -1.587) 1.981 3.049 ( 1.564 0.000 -2.110) 2.626 3.065 ( 7.292 0.000 -3.573) 8.121 3.151 ( -4.103 0.000 -2.874) 5.009 3.160 ( -3.316 0.000 -0.283) 3.328 3.199 ( -1.301 0.000 0.087) 1.304 3.256 ( -0.770 0.000 0.049) 0.772 3.269 ( -0.658 0.000 -0.414) 0.778 3.299 ( -1.077 0.000 -0.692) 1.280 3.343 ( -2.411 0.000 1.346) 2.761 3.374 ( -8.158 0.000 -0.316) 8.164 3.506 ( -1.048 0.000 2.141) 2.383 3.539 ( -2.091 0.000 0.222) 2.102 3.545 ( -0.746 0.000 -0.998) 1.246 3.575 ( -0.842 0.000 -0.753) 1.130 3.647 ( 2.360 0.000 2.506) 3.442 3.715 ( 2.549 0.000 0.526) 2.603 3.741 ( 5.302 0.000 1.498) 5.510 3.760 ( 3.358 0.000 -1.297) 3.600 3.790 ( 4.259 0.000 -2.335) 4.857 3.821 ( 0.918 0.000 2.352) 2.525 3.830 ( 0.013 0.000 -1.800) 1.800 3.844 ( -3.884 0.000 2.950) 4.878 3.943 ( -1.981 0.000 -1.881) 2.731 3.975 ( -3.138 0.000 -0.067) 3.139 3.988 ( -5.557 0.000 -0.838) 5.620 4.009 ( -1.373 0.000 -0.834) 1.607 4.168 ( 1.035 0.000 -2.864) 3.045 4.170 ( 5.408 0.000 -5.044) 7.395 4.282 ( -0.536 0.000 -1.121) 1.242 4.294 ( -2.491 0.000 -2.244) 3.352 4.514 ( 1.924 0.000 1.418) 2.390 4.526 ( 0.517 0.000 1.791) 1.864 4.541 ( 5.305 0.000 1.312) 5.465 4.551 ( 1.058 0.000 1.524) 1.855 4.584 ( 0.112 0.000 2.150) 2.153 4.596 ( 0.410 0.000 -1.440) 1.497 4.604 ( 0.097 0.000 -0.987) 0.992 4.623 ( -0.794 0.000 2.250) 2.386 4.623 ( -0.499 0.000 -1.581) 1.658 4.641 ( 0.198 0.000 1.279) 1.294 4.677 ( 0.049 0.000 0.914) 0.915 4.699 ( 0.059 0.000 -0.519) 0.522 4.701 ( 1.155 0.000 -2.048) 2.351 4.721 ( -0.481 0.000 -0.435) 0.649 4.726 ( -0.172 0.000 0.443) 0.475 4.748 ( -0.689 0.000 -0.641) 0.941 4.748 ( -0.636 0.000 -0.229) 0.676 4.773 ( -1.272 0.000 -0.334) 1.315 4.847 ( -4.285 0.000 -3.420) 5.483 4.865 ( -2.795 0.000 -4.428) 5.236 4.895 ( 1.386 0.000 0.104) 1.390 4.905 ( 1.595 0.000 0.367) 1.637 4.927 ( 0.215 0.000 1.283) 1.301 4.955 ( -0.035 0.000 1.860) 1.861 4.962 ( 0.752 0.000 1.680) 1.841 4.973 ( 0.351 0.000 -0.724) 0.805 4.973 ( -0.783 0.000 0.536) 0.949 5.018 ( -0.031 0.000 0.239) 0.241 5.022 ( 0.276 0.000 1.455) 1.481 5.028 ( -0.573 0.000 -0.672) 0.883 5.032 ( 0.410 0.000 1.626) 1.677 5.058 ( 0.640 0.000 0.108) 0.649 5.064 ( -0.666 0.000 0.467) 0.813 5.089 ( -0.235 0.000 -0.279) 0.364 5.149 ( -0.477 0.000 2.140) 2.193 5.151 ( 0.458 0.000 0.532) 0.702 5.267 ( 1.903 0.000 0.938) 2.122 5.303 ( 1.044 0.000 0.907) 1.383 5.378 ( -0.660 0.000 -1.223) 1.390 5.415 ( -1.573 0.000 -2.752) 3.170 7.693 ( 0.137 0.000 0.115) 0.179 7.697 ( 0.140 0.000 0.076) 0.159 7.702 ( -0.093 0.000 -0.195) 0.216 7.710 ( -0.500 0.000 -0.278) 0.572 7.726 ( 0.433 0.000 0.137) 0.454 7.747 ( -0.242 0.000 1.086) 1.113 7.762 ( 1.289 0.000 -1.061) 1.670 7.848 ( -1.699 0.000 -3.028) 3.472 8.052 ( 0.486 0.000 2.836) 2.877 8.071 ( -0.101 0.000 1.666) 1.669 8.075 ( -0.396 0.000 0.852) 0.939 8.090 ( 0.539 0.000 0.249) 0.594 8.119 ( -0.982 0.000 0.077) 0.985 8.133 ( 1.190 0.000 -0.640) 1.351 8.139 ( -4.063 0.000 4.120) 5.787 8.201 ( -1.489 0.000 -0.471) 1.562 8.605 ( 0.342 0.000 0.474) 0.585 8.605 ( -0.402 0.000 1.569) 1.620 8.606 ( -0.371 0.000 1.401) 1.449 8.648 ( -2.161 0.000 1.328) 2.536 8.685 ( 2.672 0.000 -0.180) 2.678 8.730 ( 1.639 0.000 -0.871) 1.856 8.787 ( -1.518 0.000 -0.550) 1.614 8.809 ( -0.637 0.000 -2.836) 2.906 ======================= Grid point 27 (12/27) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -4.756 0.000 2.493) 5.370 0.363 ( 4.756 0.000 2.493) 5.370 0.435 ( -2.841 0.000 1.202) 3.085 0.435 ( 2.841 0.000 1.202) 3.085 0.474 ( -3.467 0.000 -3.494) 4.923 0.474 ( 3.467 0.000 -3.494) 4.923 0.507 ( -1.448 0.000 -2.831) 3.180 0.507 ( 1.448 0.000 -2.831) 3.180 0.518 ( -0.634 0.000 -1.266) 1.416 0.518 ( 0.634 0.000 -1.266) 1.416 0.561 ( -1.395 0.000 -1.204) 1.842 0.561 ( 1.395 0.000 -1.204) 1.842 0.652 ( -2.719 0.000 -1.620) 3.165 0.652 ( 2.719 0.000 -1.620) 3.165 0.666 ( -2.136 0.000 -1.813) 2.802 0.666 ( 2.136 0.000 -1.813) 2.802 0.719 ( -3.517 0.000 -1.672) 3.895 0.719 ( 3.517 0.000 -1.672) 3.895 0.720 ( -0.771 0.000 -0.679) 1.027 0.720 ( 0.771 0.000 -0.679) 1.027 0.765 ( -2.076 0.000 1.248) 2.422 0.765 ( 2.076 0.000 1.248) 2.422 0.800 ( -1.502 0.000 0.608) 1.621 0.800 ( 1.502 0.000 0.608) 1.621 0.820 ( -4.685 0.000 2.424) 5.275 0.820 ( 4.685 0.000 2.424) 5.275 0.846 ( -1.563 0.000 1.193) 1.967 0.846 ( 1.563 0.000 1.193) 1.967 0.900 ( -1.255 0.000 0.815) 1.496 0.900 ( 1.255 0.000 0.815) 1.496 0.926 ( -1.865 0.000 -0.844) 2.047 0.926 ( 1.865 0.000 -0.844) 2.047 0.947 ( -3.600 0.000 2.081) 4.158 0.947 ( 3.600 0.000 2.081) 4.158 0.988 ( -0.662 0.000 0.893) 1.112 0.988 ( 0.662 0.000 0.893) 1.112 1.077 ( -0.941 0.000 1.168) 1.500 1.077 ( 0.941 0.000 1.168) 1.500 1.086 ( -2.768 0.000 -0.272) 2.781 1.086 ( 2.768 0.000 -0.272) 2.781 1.100 ( -1.445 0.000 2.179) 2.614 1.100 ( 1.445 0.000 2.179) 2.614 1.160 ( -0.534 0.000 -0.574) 0.784 1.160 ( 0.534 0.000 -0.574) 0.784 1.179 ( -0.574 0.000 -1.776) 1.866 1.179 ( 0.574 0.000 -1.776) 1.866 1.200 ( -2.158 0.000 0.488) 2.212 1.200 ( 2.158 0.000 0.488) 2.212 1.271 ( -1.975 0.000 -2.094) 2.878 1.271 ( 1.975 0.000 -2.094) 2.878 1.293 ( -2.620 0.000 -0.867) 2.760 1.293 ( 2.620 0.000 -0.867) 2.760 1.323 ( -1.750 0.000 1.254) 2.153 1.323 ( 1.750 0.000 1.254) 2.153 1.444 ( -1.364 0.000 -4.104) 4.325 1.444 ( 1.364 0.000 -4.104) 4.325 1.478 ( -0.744 0.000 1.231) 1.438 1.478 ( 0.744 0.000 1.231) 1.438 1.507 ( -0.730 0.000 2.361) 2.471 1.507 ( 0.730 0.000 2.361) 2.471 1.532 ( -1.829 0.000 -0.528) 1.904 1.532 ( 1.829 0.000 -0.528) 1.904 1.606 ( -0.395 0.000 -2.068) 2.105 1.606 ( 0.395 0.000 -2.068) 2.105 1.670 ( -2.014 0.000 0.745) 2.148 1.670 ( 2.014 0.000 0.745) 2.148 1.678 ( -1.549 0.000 0.190) 1.561 1.678 ( 1.549 0.000 0.190) 1.561 1.766 ( -0.335 0.000 1.598) 1.632 1.766 ( 0.335 0.000 1.598) 1.632 1.815 ( -2.880 0.000 -0.398) 2.908 1.815 ( 2.880 0.000 -0.398) 2.908 1.828 ( -1.003 0.000 1.647) 1.928 1.828 ( 1.003 0.000 1.647) 1.928 1.893 ( -1.616 0.000 -1.251) 2.043 1.893 ( 1.616 0.000 -1.251) 2.043 2.013 ( -2.808 0.000 -0.097) 2.809 2.013 ( 2.808 0.000 -0.097) 2.809 2.066 ( -2.757 0.000 -2.803) 3.932 2.066 ( 2.757 0.000 -2.803) 3.932 2.125 ( -2.354 0.000 1.653) 2.876 2.125 ( 2.354 0.000 1.653) 2.876 2.230 ( -0.477 0.000 -2.706) 2.748 2.230 ( 0.477 0.000 -2.706) 2.748 2.305 ( -1.380 0.000 0.473) 1.459 2.305 ( 1.380 0.000 0.473) 1.459 2.355 ( -1.293 0.000 -1.781) 2.201 2.355 ( 1.293 0.000 -1.781) 2.201 2.687 ( -1.899 0.000 2.125) 2.850 2.687 ( 1.899 0.000 2.125) 2.850 2.755 ( -3.755 0.000 -0.890) 3.859 2.755 ( 3.755 0.000 -0.890) 3.859 2.762 ( -1.688 0.000 3.155) 3.578 2.762 ( 1.688 0.000 3.155) 3.578 2.845 ( -6.538 0.000 -0.009) 6.538 2.845 ( 6.538 0.000 -0.009) 6.538 2.955 ( -7.481 0.000 1.639) 7.659 2.955 ( 7.481 0.000 1.639) 7.659 3.039 ( -7.242 0.000 -1.853) 7.475 3.039 ( 7.242 0.000 -1.853) 7.475 3.109 ( -3.760 0.000 1.811) 4.174 3.109 ( 3.760 0.000 1.811) 4.174 3.231 ( -2.788 0.000 -2.294) 3.610 3.231 ( 2.788 0.000 -2.294) 3.610 3.283 ( -0.545 0.000 -0.297) 0.621 3.283 ( 0.545 0.000 -0.297) 0.621 3.291 ( -3.069 0.000 -1.166) 3.283 3.291 ( 3.069 0.000 -1.166) 3.283 3.494 ( -1.176 0.000 1.291) 1.746 3.494 ( 1.176 0.000 1.291) 1.746 3.550 ( -0.975 0.000 -1.165) 1.519 3.550 ( 0.975 0.000 -1.165) 1.519 3.724 ( -3.692 0.000 1.947) 4.174 3.724 ( 3.692 0.000 1.947) 4.174 3.808 ( -2.504 0.000 2.306) 3.404 3.808 ( 2.504 0.000 2.306) 3.404 3.815 ( -0.882 0.000 1.736) 1.947 3.815 ( 0.882 0.000 1.736) 1.947 3.845 ( -1.958 0.000 -2.083) 2.859 3.845 ( 1.958 0.000 -2.083) 2.859 3.916 ( -1.627 0.000 -1.059) 1.941 3.916 ( 1.627 0.000 -1.059) 1.941 3.933 ( -3.727 0.000 -1.198) 3.915 3.933 ( 3.727 0.000 -1.198) 3.915 4.226 ( -3.441 0.000 -3.893) 5.196 4.226 ( 3.441 0.000 -3.893) 5.196 4.262 ( -2.333 0.000 -3.797) 4.456 4.262 ( 2.333 0.000 -3.797) 4.456 4.537 ( -0.064 0.000 1.224) 1.226 4.537 ( 0.064 0.000 1.224) 1.226 4.583 ( -1.557 0.000 3.891) 4.191 4.583 ( 1.557 0.000 3.891) 4.191 4.602 ( -0.918 0.000 -1.160) 1.479 4.602 ( 0.918 0.000 -1.160) 1.479 4.621 ( -0.874 0.000 -0.777) 1.169 4.621 ( 0.874 0.000 -0.777) 1.169 4.637 ( -3.465 0.000 -0.263) 3.475 4.637 ( 3.465 0.000 -0.263) 3.475 4.665 ( -3.277 0.000 0.896) 3.398 4.665 ( 3.277 0.000 0.896) 3.398 4.731 ( -1.071 0.000 -1.094) 1.531 4.731 ( 1.071 0.000 -1.094) 1.531 4.732 ( -0.767 0.000 -0.475) 0.902 4.732 ( 0.767 0.000 -0.475) 0.902 4.749 ( -3.193 0.000 -1.957) 3.745 4.749 ( 3.193 0.000 -1.957) 3.745 4.785 ( -3.068 0.000 -2.707) 4.092 4.785 ( 3.068 0.000 -2.707) 4.092 4.926 ( -0.927 0.000 0.274) 0.966 4.926 ( 0.927 0.000 0.274) 0.966 4.944 ( -1.619 0.000 0.261) 1.640 4.944 ( 1.619 0.000 0.261) 1.640 4.956 ( -0.409 0.000 1.149) 1.220 4.956 ( 0.409 0.000 1.149) 1.220 5.000 ( -1.406 0.000 -0.623) 1.538 5.000 ( 1.406 0.000 -0.623) 1.538 5.033 ( -0.464 0.000 1.215) 1.300 5.033 ( 0.464 0.000 1.215) 1.300 5.040 ( -1.163 0.000 1.412) 1.829 5.040 ( 1.163 0.000 1.412) 1.829 5.100 ( -2.603 0.000 3.748) 4.563 5.100 ( 2.603 0.000 3.748) 4.563 5.114 ( -2.534 0.000 3.660) 4.452 5.114 ( 2.534 0.000 3.660) 4.452 5.337 ( -3.055 0.000 -2.355) 3.858 5.337 ( 3.055 0.000 -2.355) 3.858 5.361 ( -3.219 0.000 -2.740) 4.228 5.361 ( 3.219 0.000 -2.740) 4.228 7.699 ( -0.423 0.000 -0.125) 0.441 7.699 ( 0.423 0.000 -0.125) 0.441 7.700 ( -0.096 0.000 -0.126) 0.158 7.700 ( 0.096 0.000 -0.126) 0.158 7.737 ( -0.581 0.000 0.598) 0.834 7.737 ( 0.581 0.000 0.598) 0.834 7.802 ( -2.210 0.000 -1.936) 2.938 7.802 ( 2.210 0.000 -1.936) 2.938 8.070 ( -0.080 0.000 1.312) 1.315 8.070 ( 0.080 0.000 1.312) 1.315 8.073 ( -1.511 0.000 3.780) 4.071 8.073 ( 1.511 0.000 3.780) 4.071 8.107 ( -0.783 0.000 -0.173) 0.802 8.107 ( 0.783 0.000 -0.173) 0.802 8.165 ( -1.641 0.000 -0.762) 1.809 8.165 ( 1.641 0.000 -0.762) 1.809 8.602 ( -0.113 0.000 1.569) 1.573 8.602 ( 0.113 0.000 1.569) 1.573 8.618 ( -0.884 0.000 0.914) 1.272 8.618 ( 0.884 0.000 0.914) 1.272 8.743 ( -2.446 0.000 -0.658) 2.533 8.743 ( 2.446 0.000 -0.658) 2.533 8.775 ( -2.105 0.000 -2.034) 2.927 8.775 ( 2.105 0.000 -2.034) 2.927 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 0.000 3.393 6.900) 7.689 0.295 ( 0.000 3.179 4.285) 5.335 0.409 ( 0.000 -0.346 0.791) 0.863 0.428 ( 0.000 -1.575 -3.300) 3.657 0.448 ( 0.000 2.554 6.664) 7.137 0.499 ( 0.000 2.017 1.211) 2.353 0.501 ( 0.000 -0.774 -1.438) 1.633 0.525 ( 0.000 3.010 -0.932) 3.151 0.552 ( 0.000 -0.869 -0.396) 0.955 0.581 ( 0.000 8.361 4.632) 9.558 0.588 ( 0.000 0.580 -0.181) 0.607 0.590 ( 0.000 1.921 -0.990) 2.161 0.608 ( 0.000 -0.174 1.234) 1.246 0.611 ( 0.000 0.471 -0.127) 0.487 0.635 ( 0.000 -0.885 -1.699) 1.916 0.664 ( 0.000 3.142 -0.307) 3.157 0.679 ( 0.000 -1.505 -0.922) 1.765 0.697 ( 0.000 -1.284 -0.632) 1.431 0.711 ( 0.000 1.103 -0.743) 1.330 0.740 ( 0.000 1.792 0.710) 1.927 0.747 ( 0.000 -0.172 -2.736) 2.741 0.755 ( 0.000 -0.438 -0.364) 0.570 0.773 ( 0.000 0.808 0.417) 0.909 0.775 ( 0.000 0.363 -1.946) 1.979 0.801 ( 0.000 0.379 0.984) 1.054 0.816 ( 0.000 0.409 -1.519) 1.573 0.840 ( 0.000 -0.560 0.433) 0.708 0.855 ( 0.000 -0.188 3.840) 3.844 0.869 ( 0.000 -1.855 0.009) 1.855 0.873 ( 0.000 0.255 1.820) 1.838 0.906 ( 0.000 -0.110 -3.584) 3.585 0.926 ( 0.000 0.753 -0.245) 0.792 0.933 ( 0.000 -1.350 1.200) 1.807 0.945 ( 0.000 -1.836 1.290) 2.244 0.967 ( 0.000 -1.611 2.318) 2.823 0.970 ( 0.000 -1.123 -1.511) 1.883 0.990 ( 0.000 -2.405 1.829) 3.021 1.020 ( 0.000 -0.808 0.581) 0.996 1.061 ( 0.000 -1.486 -0.073) 1.487 1.095 ( 0.000 1.369 -2.815) 3.130 1.122 ( 0.000 -1.444 -2.551) 2.932 1.141 ( 0.000 1.070 3.100) 3.279 1.142 ( 0.000 3.106 -6.909) 7.575 1.195 ( 0.000 0.042 -0.905) 0.906 1.196 ( 0.000 1.329 1.544) 2.037 1.205 ( 0.000 2.776 1.838) 3.329 1.247 ( 0.000 2.637 1.055) 2.840 1.260 ( 0.000 2.310 0.877) 2.471 1.279 ( 0.000 0.545 0.254) 0.601 1.290 ( 0.000 3.405 -1.599) 3.762 1.292 ( 0.000 0.375 -0.409) 0.555 1.326 ( 0.000 -0.542 -0.754) 0.928 1.365 ( 0.000 -1.350 0.633) 1.490 1.413 ( 0.000 -0.833 -0.434) 0.940 1.419 ( 0.000 1.013 -0.526) 1.141 1.425 ( 0.000 -4.137 -1.774) 4.501 1.438 ( 0.000 -0.363 0.413) 0.550 1.463 ( 0.000 -1.683 -3.304) 3.708 1.495 ( 0.000 -1.187 4.098) 4.266 1.497 ( 0.000 -2.882 -0.311) 2.899 1.527 ( 0.000 -0.817 -0.661) 1.051 1.536 ( 0.000 -2.235 -3.426) 4.091 1.576 ( 0.000 0.157 -1.670) 1.677 1.591 ( 0.000 -0.320 -1.066) 1.113 1.658 ( 0.000 -1.123 1.713) 2.049 1.681 ( 0.000 -1.992 1.986) 2.813 1.690 ( 0.000 2.671 -0.878) 2.811 1.718 ( 0.000 2.520 -1.308) 2.839 1.732 ( 0.000 0.405 -0.257) 0.480 1.745 ( 0.000 1.404 0.134) 1.410 1.786 ( 0.000 1.734 1.817) 2.511 1.794 ( 0.000 -1.500 0.532) 1.592 1.840 ( 0.000 -1.671 -1.237) 2.079 1.857 ( 0.000 0.610 -1.589) 1.702 1.877 ( 0.000 -3.079 0.954) 3.223 1.883 ( 0.000 -0.340 -0.477) 0.586 1.903 ( 0.000 1.365 0.166) 1.375 1.960 ( 0.000 3.372 -2.269) 4.065 1.981 ( 0.000 -1.029 0.781) 1.292 2.079 ( 0.000 -0.915 -2.890) 3.032 2.100 ( 0.000 3.036 0.214) 3.044 2.203 ( 0.000 3.135 -2.988) 4.330 2.215 ( 0.000 -2.565 0.265) 2.578 2.242 ( 0.000 -0.483 0.279) 0.558 2.254 ( 0.000 1.502 1.495) 2.119 2.298 ( 0.000 1.339 0.141) 1.346 2.344 ( 0.000 -0.921 -0.868) 1.266 2.387 ( 0.000 -1.111 -2.093) 2.369 2.556 ( 0.000 0.403 0.138) 0.426 2.560 ( 0.000 0.394 0.979) 1.055 2.612 ( 0.000 0.858 -1.570) 1.789 2.621 ( 0.000 0.082 -0.729) 0.733 2.777 ( 0.000 -0.452 4.630) 4.652 2.793 ( 0.000 -0.069 4.790) 4.790 2.824 ( 0.000 0.225 0.846) 0.875 2.833 ( 0.000 -0.039 3.912) 3.912 2.904 ( 0.000 2.158 2.365) 3.201 2.945 ( 0.000 0.444 -1.609) 1.669 3.035 ( 0.000 0.512 -3.922) 3.955 3.040 ( 0.000 2.679 -3.823) 4.669 3.194 ( 0.000 0.796 -1.352) 1.569 3.220 ( 0.000 0.669 1.721) 1.846 3.229 ( 0.000 1.854 -2.521) 3.129 3.289 ( 0.000 0.361 -1.007) 1.069 3.299 ( 0.000 2.338 0.907) 2.508 3.338 ( 0.000 1.223 0.373) 1.278 3.384 ( 0.000 -3.931 1.448) 4.189 3.466 ( 0.000 -3.949 -2.628) 4.743 3.485 ( 0.000 2.034 -0.881) 2.217 3.551 ( 0.000 -0.710 1.377) 1.550 3.563 ( 0.000 0.123 -1.106) 1.113 3.579 ( 0.000 -0.200 0.118) 0.232 3.624 ( 0.000 0.713 1.153) 1.355 3.677 ( 0.000 -0.885 0.678) 1.115 3.707 ( 0.000 -0.016 -0.791) 0.791 3.715 ( 0.000 0.606 -2.750) 2.816 3.724 ( 0.000 2.960 0.085) 2.961 3.832 ( 0.000 1.455 -0.118) 1.460 3.858 ( 0.000 2.284 0.427) 2.323 3.878 ( 0.000 -1.886 0.575) 1.972 3.927 ( 0.000 -2.770 -1.960) 3.393 3.976 ( 0.000 -2.493 0.950) 2.668 4.025 ( 0.000 0.392 1.733) 1.776 4.058 ( 0.000 0.175 -4.946) 4.949 4.097 ( 0.000 -0.036 -1.472) 1.472 4.160 ( 0.000 -7.924 7.581) 10.966 4.186 ( 0.000 0.407 -3.882) 3.903 4.270 ( 0.000 -2.314 -0.933) 2.495 4.467 ( 0.000 -0.412 2.435) 2.469 4.483 ( 0.000 -0.959 1.877) 2.107 4.500 ( 0.000 -1.373 0.968) 1.679 4.512 ( 0.000 -1.729 1.252) 2.135 4.533 ( 0.000 -2.095 1.461) 2.554 4.566 ( 0.000 -2.353 1.955) 3.059 4.598 ( 0.000 -1.044 -0.568) 1.189 4.599 ( 0.000 -0.937 -1.377) 1.666 4.619 ( 0.000 0.214 0.170) 0.274 4.619 ( 0.000 -0.736 0.562) 0.926 4.653 ( 0.000 -0.598 1.183) 1.326 4.678 ( 0.000 -0.604 -1.208) 1.351 4.684 ( 0.000 -0.775 0.134) 0.786 4.719 ( 0.000 0.408 0.125) 0.427 4.725 ( 0.000 -2.125 -0.245) 2.140 4.726 ( 0.000 0.185 -0.242) 0.305 4.746 ( 0.000 -0.695 -0.324) 0.767 4.770 ( 0.000 -1.546 0.597) 1.657 4.883 ( 0.000 -0.137 1.845) 1.850 4.896 ( 0.000 -0.117 -1.748) 1.752 4.907 ( 0.000 0.051 -4.917) 4.918 4.919 ( 0.000 -0.552 -1.230) 1.348 4.944 ( 0.000 1.637 0.304) 1.665 4.955 ( 0.000 0.442 2.525) 2.563 4.958 ( 0.000 0.093 1.920) 1.923 5.015 ( 0.000 -1.283 -1.025) 1.642 5.026 ( 0.000 2.313 0.952) 2.501 5.038 ( 0.000 4.452 -0.393) 4.469 5.050 ( 0.000 1.243 0.653) 1.404 5.070 ( 0.000 1.867 0.823) 2.040 5.085 ( 0.000 3.086 -1.659) 3.503 5.092 ( 0.000 1.901 -1.217) 2.257 5.102 ( 0.000 1.861 -1.581) 2.442 5.121 ( 0.000 -0.246 -2.375) 2.387 5.137 ( 0.000 3.803 -4.667) 6.020 5.148 ( 0.000 2.420 -1.870) 3.059 5.271 ( 0.000 0.318 4.819) 4.829 5.299 ( 0.000 -0.479 3.683) 3.714 5.387 ( 0.000 0.682 -0.586) 0.899 5.424 ( 0.000 -0.688 -2.113) 2.222 7.701 ( 0.000 0.404 0.283) 0.493 7.704 ( 0.000 0.983 0.631) 1.168 7.715 ( 0.000 -0.222 0.435) 0.488 7.726 ( 0.000 0.719 -0.695) 1.000 7.742 ( 0.000 -0.501 1.068) 1.180 7.750 ( 0.000 -0.095 -0.105) 0.141 7.799 ( 0.000 5.268 -6.210) 8.144 7.872 ( 0.000 0.294 -4.116) 4.126 8.049 ( 0.000 0.193 2.325) 2.333 8.068 ( 0.000 -0.484 1.237) 1.329 8.087 ( 0.000 0.420 0.348) 0.545 8.091 ( 0.000 0.885 1.170) 1.467 8.111 ( 0.000 -0.593 -0.216) 0.631 8.136 ( 0.000 0.860 -0.415) 0.955 8.182 ( 0.000 -3.360 2.105) 3.965 8.202 ( 0.000 -1.558 -0.256) 1.579 8.601 ( 0.000 0.032 0.498) 0.499 8.607 ( 0.000 -0.143 1.244) 1.252 8.632 ( 0.000 0.419 2.670) 2.703 8.643 ( 0.000 0.406 -1.020) 1.098 8.685 ( 0.000 -0.451 -1.573) 1.636 8.715 ( 0.000 -3.679 4.286) 5.648 8.743 ( 0.000 0.735 -1.600) 1.761 8.792 ( 0.000 -1.152 -0.674) 1.335 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 5.682 2.173 2.878) 6.730 0.358 ( 3.564 3.870 2.633) 5.883 0.438 ( 1.500 0.109 -2.440) 2.866 0.448 ( 0.647 0.334 2.691) 2.787 0.477 ( -0.396 1.407 -0.407) 1.517 0.492 ( 1.093 -0.699 -1.433) 1.933 0.523 ( 0.352 2.281 -1.095) 2.554 0.532 ( 1.419 0.086 0.058) 1.422 0.538 ( -1.163 -0.261 -0.611) 1.340 0.569 ( 0.499 1.488 -0.647) 1.697 0.583 ( -0.288 2.245 -1.158) 2.543 0.591 ( -0.584 0.640 -0.975) 1.304 0.614 ( -0.122 1.369 -1.134) 1.782 0.629 ( 0.417 2.896 -1.501) 3.289 0.648 ( 1.257 -1.891 0.013) 2.271 0.671 ( 2.602 1.619 2.098) 3.714 0.699 ( 0.553 -0.724 -0.187) 0.930 0.701 ( 0.515 -0.023 0.408) 0.657 0.711 ( 0.192 0.520 0.664) 0.865 0.728 ( -0.393 0.559 0.785) 1.041 0.744 ( -1.120 0.389 -1.050) 1.584 0.762 ( -0.525 0.029 -1.273) 1.377 0.775 ( 0.899 -0.225 -0.623) 1.116 0.786 ( 0.409 -1.235 0.109) 1.305 0.797 ( -0.962 -0.248 0.491) 1.108 0.815 ( -1.200 -1.578 1.006) 2.223 0.837 ( 0.778 -0.300 -1.108) 1.387 0.856 ( -0.006 -0.470 1.159) 1.251 0.874 ( 0.617 0.979 1.237) 1.694 0.885 ( 2.312 -0.377 -0.362) 2.370 0.903 ( 0.019 0.003 -1.512) 1.512 0.922 ( -1.883 -1.640 -0.019) 2.497 0.947 ( 0.578 -1.347 0.081) 1.468 0.954 ( -0.708 -1.253 0.827) 1.660 0.976 ( 0.919 -1.526 1.590) 2.388 0.987 ( 0.650 -0.917 1.320) 1.734 0.995 ( 2.728 1.172 0.400) 2.997 1.032 ( 2.155 -0.420 1.004) 2.414 1.072 ( 1.016 0.174 -0.224) 1.055 1.101 ( -0.846 0.270 -2.092) 2.273 1.118 ( -0.082 -0.144 -0.874) 0.890 1.139 ( 1.248 -0.132 -2.441) 2.744 1.149 ( -0.335 1.546 0.688) 1.725 1.192 ( -0.403 0.745 0.551) 1.010 1.199 ( -0.214 1.186 0.599) 1.345 1.207 ( 0.432 2.246 -0.684) 2.387 1.227 ( -0.920 3.606 1.559) 4.035 1.262 ( 0.010 1.799 0.485) 1.863 1.270 ( -0.586 2.019 1.182) 2.412 1.290 ( -0.270 0.584 -1.664) 1.784 1.296 ( 0.172 1.538 -0.489) 1.623 1.309 ( -0.719 0.270 0.504) 0.919 1.343 ( -1.525 -1.001 0.320) 1.852 1.394 ( -1.784 2.428 -1.517) 3.373 1.412 ( 0.132 -2.847 -0.306) 2.866 1.438 ( -0.037 -0.416 -2.116) 2.157 1.444 ( 0.893 -3.370 0.147) 3.489 1.457 ( 0.655 -1.769 -0.179) 1.895 1.474 ( -1.327 -2.248 1.873) 3.212 1.498 ( -1.173 -1.297 0.176) 1.758 1.505 ( -0.656 -1.230 -0.592) 1.515 1.561 ( -0.736 -0.012 -1.539) 1.706 1.567 ( 1.170 -1.737 -2.355) 3.152 1.595 ( -0.095 -0.993 -1.063) 1.458 1.651 ( -0.118 0.008 1.579) 1.583 1.679 ( -0.349 1.603 -0.214) 1.655 1.690 ( -0.270 -0.225 1.616) 1.653 1.722 ( 0.415 -1.608 -0.032) 1.662 1.739 ( -0.797 1.076 0.155) 1.348 1.754 ( 1.155 -0.860 0.224) 1.457 1.778 ( 0.126 1.309 0.728) 1.504 1.800 ( 0.082 -1.355 0.122) 1.363 1.849 ( -0.593 0.111 1.688) 1.793 1.875 ( 1.418 1.173 -1.343) 2.278 1.907 ( 0.275 -0.062 -0.787) 0.836 1.914 ( 0.467 0.564 -1.703) 1.854 1.925 ( 3.446 0.478 0.052) 3.479 1.966 ( 3.188 0.462 -0.946) 3.357 2.013 ( 1.450 -0.819 -0.271) 1.687 2.077 ( -0.441 -0.963 -1.750) 2.046 2.121 ( 1.167 2.214 0.151) 2.507 2.197 ( -1.789 1.156 0.289) 2.150 2.228 ( 1.368 1.788 -3.291) 3.987 2.232 ( 0.322 -1.274 -1.623) 2.088 2.279 ( 1.198 0.597 0.558) 1.450 2.304 ( 0.537 -0.087 0.090) 0.551 2.339 ( -0.373 -0.483 -1.014) 1.184 2.373 ( -1.182 -1.036 -2.076) 2.604 2.598 ( 4.350 0.200 1.378) 4.568 2.637 ( 6.945 -0.665 2.087) 7.283 2.679 ( 5.192 1.244 -1.809) 5.637 2.686 ( 3.711 0.924 0.757) 3.898 2.758 ( -1.110 0.223 4.419) 4.562 2.785 ( -0.763 -0.310 4.135) 4.216 2.833 ( 0.090 1.224 -0.247) 1.252 2.876 ( 2.118 0.822 1.212) 2.575 2.913 ( 2.730 -0.041 2.622) 3.785 2.935 ( -1.234 0.545 -1.582) 2.079 3.045 ( 1.276 -0.044 -2.865) 3.137 3.071 ( 2.445 -0.505 -2.676) 3.660 3.146 ( -5.255 0.375 -0.372) 5.282 3.174 ( -4.879 0.798 -0.075) 4.944 3.192 ( -2.203 -0.549 -0.048) 2.271 3.249 ( -3.023 -1.562 -1.363) 3.666 3.297 ( -0.109 2.569 0.343) 2.595 3.320 ( -0.743 2.170 0.145) 2.298 3.368 ( -2.594 0.258 1.100) 2.829 3.404 ( -1.901 3.460 -2.075) 4.460 3.490 ( -0.511 -3.091 -0.066) 3.134 3.503 ( -2.098 -0.019 0.337) 2.125 3.545 ( -1.140 -1.390 -0.549) 1.879 3.566 ( -1.815 -0.803 -0.367) 2.018 3.658 ( 2.445 1.110 2.358) 3.573 3.700 ( 2.307 -0.808 0.602) 2.518 3.731 ( 3.688 -0.757 1.316) 3.989 3.750 ( 2.934 -1.317 0.729) 3.298 3.803 ( 2.722 1.577 -1.527) 3.496 3.834 ( 0.526 1.191 0.373) 1.355 3.837 ( -1.314 1.160 0.644) 1.868 3.868 ( -1.166 1.422 -0.049) 1.839 3.911 ( -1.896 -2.531 -1.289) 3.415 3.946 ( -2.397 -2.257 -0.455) 3.324 3.985 ( -5.030 -0.887 -0.646) 5.149 3.991 ( -2.910 -1.700 -0.633) 3.429 4.154 ( 2.891 -0.405 -1.617) 3.338 4.173 ( 3.870 -0.697 -3.135) 5.029 4.229 ( 0.774 -2.627 -1.456) 3.102 4.266 ( -0.121 -1.690 -1.727) 2.419 4.499 ( 1.121 -1.187 1.333) 2.108 4.505 ( 0.931 -1.678 1.787) 2.622 4.522 ( 0.620 -2.116 1.736) 2.807 4.537 ( 3.433 -1.549 0.498) 3.799 4.546 ( 3.202 -0.714 1.321) 3.536 4.565 ( -0.078 -2.488 1.900) 3.132 4.591 ( -0.080 -0.771 -1.080) 1.329 4.593 ( 0.087 -1.095 -1.426) 1.801 4.620 ( -0.144 -0.419 -1.096) 1.182 4.631 ( 0.193 -0.890 0.919) 1.294 4.661 ( 0.429 -0.841 1.287) 1.596 4.677 ( 0.173 -1.023 -0.242) 1.066 4.697 ( 0.600 -0.606 -1.628) 1.838 4.710 ( -1.102 -1.302 -0.572) 1.799 4.716 ( -0.166 0.185 -0.033) 0.251 4.728 ( -0.020 -0.393 -0.203) 0.443 4.744 ( -0.246 -0.647 -0.508) 0.858 4.753 ( -0.937 -1.193 0.117) 1.522 4.844 ( -4.165 -0.071 -3.625) 5.522 4.859 ( -3.501 -0.614 -4.896) 6.050 4.910 ( 0.971 0.177 0.243) 1.017 4.921 ( 0.451 0.360 0.688) 0.898 4.939 ( -0.179 0.680 -0.062) 0.706 4.957 ( 0.165 0.163 2.554) 2.564 4.974 ( 0.650 0.527 2.677) 2.805 4.999 ( 0.075 -0.842 1.595) 1.805 5.021 ( -1.233 2.376 1.315) 2.982 5.036 ( 0.051 2.938 0.468) 2.975 5.055 ( -0.126 2.796 0.342) 2.819 5.057 ( -0.147 2.886 -0.378) 2.915 5.081 ( 0.115 2.369 -0.526) 2.429 5.084 ( -0.095 2.103 0.032) 2.106 5.097 ( -0.185 2.753 -0.276) 2.773 5.118 ( -0.789 1.516 -0.313) 1.737 5.154 ( 0.104 0.622 0.341) 0.717 5.161 ( -0.685 0.998 0.879) 1.496 5.273 ( 1.888 0.604 0.895) 2.175 5.301 ( 1.223 -0.282 0.870) 1.527 5.382 ( -0.817 0.460 -1.380) 1.668 5.410 ( -1.405 -0.493 -2.525) 2.931 7.701 ( -0.002 0.505 0.336) 0.606 7.703 ( -0.011 0.736 0.443) 0.859 7.715 ( 0.061 0.159 0.432) 0.465 7.729 ( 0.358 0.613 -0.523) 0.882 7.736 ( -0.540 0.100 1.278) 1.391 7.761 ( 1.175 -0.033 -1.258) 1.721 7.777 ( -1.504 3.792 -3.557) 5.412 7.850 ( -1.865 0.081 -3.526) 3.989 8.054 ( 0.451 0.159 2.518) 2.563 8.068 ( 0.046 -0.346 1.339) 1.384 8.080 ( -0.485 0.573 1.705) 1.863 8.094 ( 0.381 0.406 0.405) 0.689 8.121 ( -2.114 -0.716 2.666) 3.477 8.124 ( 0.376 -0.221 -0.574) 0.721 8.133 ( -1.002 -0.049 0.792) 1.278 8.186 ( -1.300 -1.335 -0.464) 1.921 8.604 ( 0.218 -0.012 0.704) 0.737 8.606 ( -0.084 -0.005 1.330) 1.333 8.611 ( -0.571 0.482 1.429) 1.612 8.640 ( -1.632 -0.664 1.494) 2.310 8.691 ( 2.258 0.542 -0.225) 2.333 8.724 ( 1.554 -0.600 -0.470) 1.730 8.777 ( -0.627 -1.003 -1.184) 1.673 8.782 ( -0.059 -1.411 -1.767) 2.262 ======================= Grid point 32 (15/27) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( -2.785 1.188 -0.071) 3.029 0.407 ( 2.785 1.188 -0.071) 3.029 0.453 ( -3.029 0.205 -1.864) 3.563 0.453 ( 3.029 0.205 -1.864) 3.563 0.485 ( -1.623 0.510 1.167) 2.063 0.485 ( 1.623 0.510 1.167) 2.063 0.516 ( -1.450 0.566 -1.485) 2.151 0.516 ( 1.450 0.566 -1.485) 2.151 0.538 ( -1.948 3.939 -1.708) 4.714 0.538 ( 1.948 3.939 -1.708) 4.714 0.595 ( -0.871 1.916 -2.603) 3.347 0.595 ( 0.871 1.916 -2.603) 3.347 0.640 ( -2.109 0.345 -0.526) 2.201 0.640 ( 2.109 0.345 -0.526) 2.201 0.668 ( -0.822 -0.555 -1.426) 1.737 0.668 ( 0.822 -0.555 -1.426) 1.737 0.713 ( -0.504 -0.134 0.653) 0.836 0.713 ( 0.504 -0.134 0.653) 0.836 0.727 ( -0.446 -0.748 0.077) 0.874 0.727 ( 0.446 -0.748 0.077) 0.874 0.749 ( -1.577 -1.449 0.939) 2.339 0.749 ( 1.577 -1.449 0.939) 2.339 0.775 ( -2.264 -1.818 -0.543) 2.954 0.775 ( 2.264 -1.818 -0.543) 2.954 0.812 ( -0.757 0.398 0.230) 0.886 0.812 ( 0.757 0.398 0.230) 0.886 0.838 ( -0.525 -0.618 0.942) 1.243 0.838 ( 0.525 -0.618 0.942) 1.243 0.890 ( -0.910 -0.469 -0.559) 1.166 0.890 ( 0.910 -0.469 -0.559) 1.166 0.915 ( -2.144 0.389 2.419) 3.256 0.915 ( 2.144 0.389 2.419) 3.256 0.939 ( -1.687 -0.453 -0.426) 1.797 0.939 ( 1.687 -0.453 -0.426) 1.797 0.980 ( -0.458 -0.549 1.446) 1.613 0.980 ( 0.458 -0.549 1.446) 1.613 1.069 ( -0.923 0.048 -0.246) 0.956 1.069 ( 0.923 0.048 -0.246) 0.956 1.097 ( -1.778 -0.383 0.083) 1.821 1.097 ( 1.778 -0.383 0.083) 1.821 1.114 ( -2.621 0.725 -0.403) 2.749 1.114 ( 2.621 0.725 -0.403) 2.749 1.174 ( -1.397 1.360 0.841) 2.123 1.174 ( 1.397 1.360 0.841) 2.123 1.202 ( -1.183 1.683 0.614) 2.147 1.202 ( 1.183 1.683 0.614) 2.147 1.236 ( -1.271 2.737 0.230) 3.026 1.236 ( 1.271 2.737 0.230) 3.026 1.280 ( -0.543 1.710 -1.768) 2.519 1.280 ( 0.543 1.710 -1.768) 2.519 1.295 ( -1.070 -1.965 2.131) 3.090 1.295 ( 1.070 -1.965 2.131) 3.090 1.351 ( -1.939 3.546 -1.052) 4.176 1.351 ( 1.939 3.546 -1.052) 4.176 1.430 ( -1.534 -1.866 -1.769) 2.994 1.430 ( 1.534 -1.866 -1.769) 2.994 1.453 ( -0.845 -1.871 -0.397) 2.091 1.453 ( 0.845 -1.871 -0.397) 2.091 1.469 ( -1.220 -2.880 1.814) 3.616 1.469 ( 1.220 -2.880 1.814) 3.616 1.527 ( -2.146 -0.064 -0.630) 2.238 1.527 ( 2.146 -0.064 -0.630) 2.238 1.586 ( -0.555 -1.500 -2.371) 2.860 1.586 ( 0.555 -1.500 -2.371) 2.860 1.662 ( -0.925 -0.200 1.401) 1.691 1.662 ( 0.925 -0.200 1.401) 1.691 1.694 ( -1.227 0.422 -0.244) 1.321 1.694 ( 1.227 0.422 -0.244) 1.321 1.760 ( -1.324 -1.022 1.465) 2.223 1.760 ( 1.324 -1.022 1.465) 2.223 1.788 ( -1.360 -1.363 0.512) 1.992 1.788 ( 1.360 -1.363 0.512) 1.992 1.868 ( -1.815 2.427 -0.062) 3.031 1.868 ( 1.815 2.427 -0.062) 3.031 1.906 ( -0.822 1.368 -1.082) 1.928 1.906 ( 0.822 1.368 -1.082) 1.928 2.013 ( -2.110 -0.107 -0.217) 2.124 2.013 ( 2.110 -0.107 -0.217) 2.124 2.034 ( -2.745 -1.996 -0.870) 3.504 2.034 ( 2.745 -1.996 -0.870) 3.504 2.156 ( -1.869 2.275 0.062) 2.945 2.156 ( 1.869 2.275 0.062) 2.945 2.239 ( -0.177 0.035 -3.005) 3.010 2.239 ( 0.177 0.035 -3.005) 3.010 2.303 ( -0.800 0.196 0.336) 0.889 2.303 ( 0.800 0.196 0.336) 0.889 2.345 ( -1.090 -0.815 -1.751) 2.218 2.345 ( 1.090 -0.815 -1.751) 2.218 2.697 ( -2.704 1.214 2.708) 4.014 2.697 ( 2.704 1.214 2.708) 4.014 2.753 ( -1.572 -0.514 3.439) 3.816 2.753 ( 1.572 -0.514 3.439) 3.816 2.785 ( -3.357 1.846 -0.989) 3.957 2.785 ( 3.357 1.846 -0.989) 3.957 2.838 ( -7.274 -0.646 0.022) 7.303 2.838 ( 7.274 -0.646 0.022) 7.303 2.977 ( -6.906 1.977 1.141) 7.274 2.977 ( 6.906 1.977 1.141) 7.274 3.035 ( -6.942 -0.272 -1.413) 7.089 3.035 ( 6.942 -0.272 -1.413) 7.089 3.098 ( -3.467 -0.770 0.932) 3.672 3.098 ( 3.467 -0.770 0.932) 3.672 3.172 ( -3.729 -4.126 -1.508) 5.762 3.172 ( 3.729 -4.126 -1.508) 5.762 3.302 ( -0.611 3.464 1.068) 3.676 3.302 ( 0.611 3.464 1.068) 3.676 3.368 ( -1.884 3.686 -1.666) 4.462 3.368 ( 1.884 3.686 -1.666) 4.462 3.482 ( -0.376 -1.198 0.951) 1.575 3.482 ( 0.376 -1.198 0.951) 1.575 3.533 ( -0.555 -1.817 -1.373) 2.344 3.533 ( 0.555 -1.817 -1.373) 2.344 3.722 ( -2.288 0.314 2.293) 3.254 3.722 ( 2.288 0.314 2.293) 3.254 3.787 ( -2.047 -1.659 2.130) 3.388 3.787 ( 2.047 -1.659 2.130) 3.388 3.829 ( -0.953 0.980 1.469) 2.007 3.829 ( 0.953 0.980 1.469) 2.007 3.846 ( -1.383 0.228 -1.974) 2.421 3.846 ( 1.383 0.228 -1.974) 2.421 3.899 ( -1.636 -1.379 -0.609) 2.225 3.899 ( 1.636 -1.379 -0.609) 2.225 3.918 ( -2.484 -1.477 -0.954) 3.043 3.918 ( 2.484 -1.477 -0.954) 3.043 4.210 ( -2.068 -0.599 -3.028) 3.715 4.210 ( 2.068 -0.599 -3.028) 3.715 4.251 ( -2.041 -1.193 -3.612) 4.317 4.251 ( 2.041 -1.193 -3.612) 4.317 4.513 ( -0.348 -1.658 1.377) 2.183 4.513 ( 0.348 -1.658 1.377) 2.183 4.540 ( -1.310 -2.660 2.490) 3.872 4.540 ( 1.310 -2.660 2.490) 3.872 4.596 ( -0.421 -0.574 -1.030) 1.252 4.596 ( 0.421 -0.574 -1.030) 1.252 4.612 ( -1.049 -0.940 -0.463) 1.483 4.612 ( 1.049 -0.940 -0.463) 1.483 4.633 ( -3.237 -0.249 0.044) 3.247 4.633 ( 3.237 -0.249 0.044) 3.247 4.657 ( -2.690 -0.803 0.249) 2.819 4.657 ( 2.690 -0.803 0.249) 2.819 4.708 ( -0.929 -1.004 -1.308) 1.893 4.708 ( 0.929 -1.004 -1.308) 1.893 4.723 ( -1.118 -0.795 -1.352) 1.926 4.723 ( 1.118 -0.795 -1.352) 1.926 4.749 ( -2.626 0.029 -1.796) 3.182 4.749 ( 2.626 0.029 -1.796) 3.182 4.769 ( -3.144 -1.105 -2.825) 4.369 4.769 ( 3.144 -1.105 -2.825) 4.369 4.928 ( -0.461 0.311 0.692) 0.888 4.928 ( 0.461 0.311 0.692) 0.888 4.944 ( -0.909 -0.253 0.164) 0.957 4.944 ( 0.909 -0.253 0.164) 0.957 4.992 ( -1.097 2.470 2.386) 3.606 4.992 ( 1.097 2.470 2.386) 3.606 5.027 ( -1.224 0.387 2.447) 2.763 5.027 ( 1.224 0.387 2.447) 2.763 5.059 ( -0.617 3.187 0.518) 3.287 5.059 ( 0.617 3.187 0.518) 3.287 5.083 ( -0.271 2.677 0.253) 2.702 5.083 ( 0.271 2.677 0.253) 2.702 5.111 ( -0.730 0.982 2.999) 3.239 5.111 ( 0.730 0.982 2.999) 3.239 5.127 ( -0.438 0.922 2.281) 2.499 5.127 ( 0.438 0.922 2.281) 2.499 5.340 ( -2.986 0.344 -2.227) 3.741 5.340 ( 2.986 0.344 -2.227) 3.741 5.359 ( -3.113 -0.214 -2.633) 4.083 5.359 ( 3.113 -0.214 -2.633) 4.083 7.702 ( -0.085 0.556 0.349) 0.662 7.702 ( 0.085 0.556 0.349) 0.662 7.721 ( -0.519 0.451 0.636) 0.937 7.721 ( 0.519 0.451 0.636) 0.937 7.747 ( -1.076 1.611 -1.134) 2.245 7.747 ( 1.076 1.611 -1.134) 2.245 7.802 ( -2.277 -0.183 -2.174) 3.153 7.802 ( 2.277 -0.183 -2.174) 3.153 8.071 ( -0.545 0.043 2.215) 2.281 8.071 ( 0.545 0.043 2.215) 2.281 8.073 ( -0.971 0.011 2.754) 2.920 8.073 ( 0.971 0.011 2.754) 2.920 8.112 ( -0.812 0.522 -0.241) 0.995 8.112 ( 0.812 0.522 -0.241) 0.995 8.154 ( -1.471 -0.976 -0.665) 1.886 8.154 ( 1.471 -0.976 -0.665) 1.886 8.604 ( -0.047 0.238 1.499) 1.519 8.604 ( 0.047 0.238 1.499) 1.519 8.615 ( -0.722 -0.193 1.038) 1.279 8.615 ( 0.722 -0.193 1.038) 1.279 8.741 ( -2.101 -0.040 -0.837) 2.262 8.741 ( 2.101 -0.040 -0.837) 2.262 8.763 ( -1.662 -0.930 -1.752) 2.588 8.763 ( 1.662 -0.930 -1.752) 2.588 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 0.000 -1.643 3.129) 3.534 0.306 ( 0.000 1.643 3.129) 3.534 0.405 ( 0.000 -0.218 -0.673) 0.707 0.405 ( 0.000 0.218 -0.673) 0.707 0.482 ( 0.000 -1.045 1.347) 1.705 0.482 ( 0.000 1.045 1.347) 1.705 0.532 ( 0.000 -1.254 1.149) 1.701 0.532 ( 0.000 1.254 1.149) 1.701 0.571 ( 0.000 -1.714 -0.007) 1.714 0.571 ( 0.000 1.714 -0.007) 1.714 0.604 ( 0.000 -0.187 -0.084) 0.205 0.604 ( 0.000 0.187 -0.084) 0.205 0.627 ( 0.000 -2.648 2.669) 3.759 0.627 ( 0.000 2.648 2.669) 3.759 0.666 ( 0.000 -0.863 -1.644) 1.857 0.666 ( 0.000 0.863 -1.644) 1.857 0.685 ( 0.000 -0.241 -1.255) 1.278 0.685 ( 0.000 0.241 -1.255) 1.278 0.740 ( 0.000 -0.980 -0.803) 1.267 0.740 ( 0.000 0.980 -0.803) 1.267 0.776 ( 0.000 -0.086 0.890) 0.894 0.776 ( 0.000 0.086 0.890) 0.894 0.794 ( 0.000 -1.762 -1.221) 2.144 0.794 ( 0.000 1.762 -1.221) 2.144 0.813 ( 0.000 -2.808 -1.595) 3.229 0.813 ( 0.000 2.808 -1.595) 3.229 0.836 ( 0.000 -0.223 -0.397) 0.455 0.836 ( 0.000 0.223 -0.397) 0.455 0.880 ( 0.000 -1.788 2.778) 3.303 0.880 ( 0.000 1.788 2.778) 3.303 0.912 ( 0.000 -1.290 -1.820) 2.231 0.912 ( 0.000 1.290 -1.820) 2.231 0.932 ( 0.000 -0.707 -0.181) 0.730 0.932 ( 0.000 0.707 -0.181) 0.730 0.959 ( 0.000 -5.168 1.625) 5.417 0.959 ( 0.000 5.168 1.625) 5.417 0.981 ( 0.000 -5.473 0.924) 5.550 0.981 ( 0.000 5.473 0.924) 5.550 1.034 ( 0.000 -1.824 0.975) 2.069 1.034 ( 0.000 1.824 0.975) 2.069 1.131 ( 0.000 -1.390 -2.332) 2.715 1.131 ( 0.000 1.390 -2.332) 2.715 1.191 ( 0.000 -0.993 -1.115) 1.493 1.191 ( 0.000 0.993 -1.115) 1.493 1.264 ( 0.000 -1.443 -0.852) 1.676 1.264 ( 0.000 1.443 -0.852) 1.676 1.268 ( 0.000 -0.056 -1.262) 1.263 1.268 ( 0.000 0.056 -1.262) 1.263 1.302 ( 0.000 -1.915 0.684) 2.033 1.302 ( 0.000 1.915 0.684) 2.033 1.323 ( 0.000 -0.480 0.979) 1.091 1.323 ( 0.000 0.480 0.979) 1.091 1.346 ( 0.000 -0.216 -0.281) 0.354 1.346 ( 0.000 0.216 -0.281) 0.354 1.406 ( 0.000 -1.655 -0.120) 1.659 1.406 ( 0.000 1.655 -0.120) 1.659 1.443 ( 0.000 -0.236 -0.791) 0.826 1.443 ( 0.000 0.236 -0.791) 0.826 1.480 ( 0.000 -2.250 -1.663) 2.798 1.480 ( 0.000 2.250 -1.663) 2.798 1.505 ( 0.000 -1.043 0.495) 1.155 1.505 ( 0.000 1.043 0.495) 1.155 1.582 ( 0.000 -0.394 -1.830) 1.872 1.582 ( 0.000 0.394 -1.830) 1.872 1.648 ( 0.000 -0.667 2.659) 2.741 1.648 ( 0.000 0.667 2.659) 2.741 1.728 ( 0.000 -0.978 -1.184) 1.536 1.728 ( 0.000 0.978 -1.184) 1.536 1.756 ( 0.000 -1.798 0.489) 1.863 1.756 ( 0.000 1.798 0.489) 1.863 1.794 ( 0.000 -2.643 -1.279) 2.936 1.794 ( 0.000 2.643 -1.279) 2.936 1.823 ( 0.000 -2.061 1.543) 2.574 1.823 ( 0.000 2.061 1.543) 2.574 1.870 ( 0.000 -0.779 -1.710) 1.879 1.870 ( 0.000 0.779 -1.710) 1.879 1.944 ( 0.000 -2.194 0.730) 2.312 1.944 ( 0.000 2.194 0.730) 2.312 2.034 ( 0.000 -3.258 -2.936) 4.386 2.034 ( 0.000 3.258 -2.936) 4.386 2.157 ( 0.000 -2.805 0.656) 2.880 2.157 ( 0.000 2.805 0.656) 2.880 2.245 ( 0.000 -0.055 -0.725) 0.727 2.245 ( 0.000 0.055 -0.725) 0.727 2.299 ( 0.000 -3.131 -0.601) 3.188 2.299 ( 0.000 3.131 -0.601) 3.188 2.345 ( 0.000 -2.728 -0.716) 2.820 2.345 ( 0.000 2.728 -0.716) 2.820 2.564 ( 0.000 -0.125 0.380) 0.400 2.564 ( 0.000 0.125 0.380) 0.400 2.622 ( 0.000 -0.135 -1.158) 1.166 2.622 ( 0.000 0.135 -1.158) 1.166 2.784 ( 0.000 -0.693 5.308) 5.353 2.784 ( 0.000 0.693 5.308) 5.353 2.832 ( 0.000 -0.248 2.535) 2.547 2.832 ( 0.000 0.248 2.535) 2.547 2.943 ( 0.000 -1.041 -0.155) 1.053 2.943 ( 0.000 1.041 -0.155) 1.053 3.049 ( 0.000 -0.662 -3.609) 3.669 3.049 ( 0.000 0.662 -3.609) 3.669 3.223 ( 0.000 -1.159 0.625) 1.317 3.223 ( 0.000 1.159 0.625) 1.317 3.263 ( 0.000 -1.752 -0.444) 1.808 3.263 ( 0.000 1.752 -0.444) 1.808 3.340 ( 0.000 -1.133 0.624) 1.293 3.340 ( 0.000 1.133 0.624) 1.293 3.377 ( 0.000 -3.425 -1.255) 3.648 3.377 ( 0.000 3.425 -1.255) 3.648 3.523 ( 0.000 -1.874 -0.176) 1.882 3.523 ( 0.000 1.874 -0.176) 1.882 3.571 ( 0.000 -0.565 -0.253) 0.619 3.571 ( 0.000 0.565 -0.253) 0.619 3.649 ( 0.000 -1.517 1.646) 2.238 3.649 ( 0.000 1.517 1.646) 2.238 3.710 ( 0.000 -0.275 -1.278) 1.307 3.710 ( 0.000 0.275 -1.278) 1.307 3.814 ( 0.000 -4.379 -2.146) 4.876 3.814 ( 0.000 4.379 -2.146) 4.876 3.869 ( 0.000 -2.243 -0.775) 2.373 3.869 ( 0.000 2.243 -0.775) 2.373 3.916 ( 0.000 -3.081 0.893) 3.207 3.916 ( 0.000 3.081 0.893) 3.207 4.041 ( 0.000 -1.451 2.935) 3.274 4.041 ( 0.000 1.451 2.935) 3.274 4.092 ( 0.000 -0.057 -1.365) 1.366 4.092 ( 0.000 0.057 -1.365) 1.366 4.216 ( 0.000 -2.416 -2.781) 3.684 4.216 ( 0.000 2.416 -2.781) 3.684 4.465 ( 0.000 -0.508 1.660) 1.736 4.465 ( 0.000 0.508 1.660) 1.736 4.487 ( 0.000 -0.301 1.311) 1.345 4.487 ( 0.000 0.301 1.311) 1.345 4.525 ( 0.000 -1.132 2.194) 2.469 4.525 ( 0.000 1.132 2.194) 2.469 4.585 ( 0.000 -0.055 -1.813) 1.814 4.585 ( 0.000 0.055 -1.813) 1.814 4.615 ( 0.000 -0.252 1.152) 1.179 4.615 ( 0.000 0.252 1.152) 1.179 4.659 ( 0.000 -1.020 -1.148) 1.536 4.659 ( 0.000 1.020 -1.148) 1.536 4.689 ( 0.000 -1.130 0.693) 1.326 4.689 ( 0.000 1.130 0.693) 1.326 4.733 ( 0.000 -0.625 -0.700) 0.939 4.733 ( 0.000 0.625 -0.700) 0.939 4.740 ( 0.000 -1.251 0.756) 1.462 4.740 ( 0.000 1.251 0.756) 1.462 4.885 ( 0.000 -0.492 1.054) 1.163 4.885 ( 0.000 0.492 1.054) 1.163 4.910 ( 0.000 -0.265 -4.164) 4.173 4.910 ( 0.000 0.265 -4.164) 4.173 4.960 ( 0.000 -0.094 2.888) 2.889 4.960 ( 0.000 0.094 2.888) 2.889 4.980 ( 0.000 -1.691 -0.944) 1.937 4.980 ( 0.000 1.691 -0.944) 1.937 5.059 ( 0.000 -0.658 0.782) 1.022 5.059 ( 0.000 0.658 0.782) 1.022 5.094 ( 0.000 -0.400 0.781) 0.877 5.094 ( 0.000 0.400 0.781) 0.877 5.109 ( 0.000 -0.242 -2.205) 2.218 5.109 ( 0.000 0.242 -2.205) 2.218 5.123 ( 0.000 -0.205 -0.785) 0.812 5.123 ( 0.000 0.205 -0.785) 0.812 5.178 ( 0.000 -0.144 -3.052) 3.055 5.178 ( 0.000 0.144 -3.052) 3.055 5.284 ( 0.000 -0.822 4.190) 4.270 5.284 ( 0.000 0.822 4.190) 4.270 5.405 ( 0.000 -1.006 -1.372) 1.701 5.405 ( 0.000 1.006 -1.372) 1.701 7.709 ( 0.000 -0.357 0.376) 0.519 7.709 ( 0.000 0.357 0.376) 0.519 7.726 ( 0.000 -1.020 1.051) 1.465 7.726 ( 0.000 1.020 1.051) 1.465 7.742 ( 0.000 -0.679 -0.378) 0.777 7.742 ( 0.000 0.679 -0.378) 0.777 7.866 ( 0.000 -1.361 -5.789) 5.947 7.866 ( 0.000 1.361 -5.789) 5.947 8.057 ( 0.000 -0.499 1.625) 1.700 8.057 ( 0.000 0.499 1.625) 1.700 8.097 ( 0.000 -0.644 -0.032) 0.645 8.097 ( 0.000 0.644 -0.032) 0.645 8.123 ( 0.000 -2.182 2.478) 3.301 8.123 ( 0.000 2.182 2.478) 3.301 8.164 ( 0.000 -1.819 -0.338) 1.851 8.164 ( 0.000 1.819 -0.338) 1.851 8.603 ( 0.000 -0.145 0.845) 0.857 8.603 ( 0.000 0.145 0.845) 0.857 8.644 ( 0.000 -0.538 1.648) 1.733 8.644 ( 0.000 0.538 1.648) 1.733 8.678 ( 0.000 -0.157 0.505) 0.529 8.678 ( 0.000 0.157 0.505) 0.529 8.765 ( 0.000 -1.301 -1.249) 1.803 8.765 ( 0.000 1.301 -1.249) 1.803 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 3.440 -2.240 1.720) 4.451 0.360 ( 3.440 2.240 1.720) 4.451 0.448 ( 2.676 -0.778 -0.987) 2.957 0.448 ( 2.676 0.778 -0.987) 2.957 0.483 ( -0.397 -1.428 -0.412) 1.538 0.483 ( -0.397 1.428 -0.412) 1.538 0.518 ( -0.834 -1.346 -0.024) 1.584 0.518 ( -0.834 1.346 -0.024) 1.584 0.576 ( 0.825 -1.917 -0.226) 2.099 0.576 ( 0.825 1.917 -0.226) 2.099 0.610 ( 1.433 -1.632 -0.761) 2.302 0.610 ( 1.433 1.632 -0.761) 2.302 0.643 ( -0.209 -1.031 -0.471) 1.152 0.643 ( -0.209 1.031 -0.471) 1.152 0.672 ( -0.779 -1.408 -1.766) 2.389 0.672 ( -0.779 1.408 -1.766) 2.389 0.678 ( 1.893 -0.757 2.006) 2.860 0.678 ( 1.893 0.757 2.006) 2.860 0.735 ( -2.521 -0.761 0.507) 2.682 0.735 ( -2.521 0.761 0.507) 2.682 0.742 ( -0.843 -1.743 -0.726) 2.068 0.742 ( -0.843 1.743 -0.726) 2.068 0.775 ( -1.481 -0.526 -0.575) 1.673 0.775 ( -1.481 0.526 -0.575) 1.673 0.816 ( 0.300 -1.093 -0.068) 1.136 0.816 ( 0.300 1.093 -0.068) 1.136 0.856 ( 1.999 -2.138 -0.611) 2.990 0.856 ( 1.999 2.138 -0.611) 2.990 0.874 ( -0.752 -1.730 0.539) 1.962 0.874 ( -0.752 1.730 0.539) 1.962 0.911 ( 0.007 -0.924 0.549) 1.074 0.911 ( 0.007 0.924 0.549) 1.074 0.941 ( 0.514 -1.649 -0.294) 1.752 0.941 ( 0.514 1.649 -0.294) 1.752 0.973 ( -0.020 -1.345 1.311) 1.878 0.973 ( -0.020 1.345 1.311) 1.878 1.025 ( 3.284 -1.638 0.295) 3.682 1.025 ( 3.284 1.638 0.295) 3.682 1.063 ( 2.940 -1.624 0.401) 3.383 1.063 ( 2.940 1.624 0.401) 3.383 1.120 ( -1.007 -0.927 -1.343) 1.918 1.120 ( -1.007 0.927 -1.343) 1.918 1.185 ( -0.159 -1.520 -1.214) 1.952 1.185 ( -0.159 1.520 -1.214) 1.952 1.244 ( -1.008 -2.590 1.244) 3.045 1.244 ( -1.008 2.590 1.244) 3.045 1.271 ( -1.259 -1.670 0.269) 2.109 1.271 ( -1.259 1.670 0.269) 2.109 1.298 ( 0.047 -1.801 0.243) 1.818 1.298 ( 0.047 1.801 0.243) 1.818 1.314 ( -0.417 -1.283 0.724) 1.531 1.314 ( -0.417 1.283 0.724) 1.531 1.362 ( 1.408 -0.965 -0.274) 1.729 1.362 ( 1.408 0.965 -0.274) 1.729 1.402 ( -0.080 -1.454 -0.169) 1.466 1.402 ( -0.080 1.454 -0.169) 1.466 1.428 ( -0.905 -0.552 -0.058) 1.062 1.428 ( -0.905 0.552 -0.058) 1.062 1.464 ( -1.516 -2.211 -1.971) 3.327 1.464 ( -1.516 2.211 -1.971) 3.327 1.520 ( 0.870 -2.436 -0.274) 2.601 1.520 ( 0.870 2.436 -0.274) 2.601 1.573 ( -0.583 -1.071 -1.747) 2.130 1.573 ( -0.583 1.071 -1.747) 2.130 1.660 ( 0.760 -1.381 2.257) 2.753 1.660 ( 0.760 1.381 2.257) 2.753 1.711 ( -1.770 -1.336 0.033) 2.218 1.711 ( -1.770 1.336 0.033) 2.218 1.739 ( -0.069 -0.629 0.408) 0.752 1.739 ( -0.069 0.629 0.408) 0.752 1.786 ( -1.018 -0.639 -0.596) 1.342 1.786 ( -1.018 0.639 -0.596) 1.342 1.874 ( 2.844 -1.648 0.114) 3.289 1.874 ( 2.844 1.648 0.114) 3.289 1.904 ( 2.024 -0.942 -1.551) 2.718 1.904 ( 2.024 0.942 -1.551) 2.718 1.957 ( 1.597 -1.908 1.120) 2.728 1.957 ( 1.597 1.908 1.120) 2.728 2.036 ( -0.224 -2.585 -1.902) 3.217 2.036 ( -0.224 2.585 -1.902) 3.217 2.176 ( 1.443 -2.818 -0.804) 3.266 2.176 ( 1.443 2.818 -0.804) 3.266 2.234 ( -0.915 -1.253 -1.114) 1.910 2.234 ( -0.915 1.253 -1.114) 1.910 2.308 ( 0.680 -2.152 -1.010) 2.473 2.308 ( 0.680 2.152 -1.010) 2.473 2.338 ( -0.623 -2.198 -0.924) 2.464 2.338 ( -0.623 2.198 -0.924) 2.464 2.616 ( 5.365 -1.205 1.949) 5.834 2.616 ( 5.365 1.205 1.949) 5.834 2.695 ( 4.937 -0.197 -0.857) 5.015 2.695 ( 4.937 0.197 -0.857) 5.015 2.772 ( -0.939 -0.918 4.509) 4.696 2.772 ( -0.939 0.918 4.509) 4.696 2.865 ( 2.609 -1.468 0.673) 3.068 2.865 ( 2.609 1.468 0.673) 3.068 2.933 ( -0.392 -1.024 1.035) 1.507 2.933 ( -0.392 1.024 1.035) 1.507 3.051 ( 0.310 -0.800 -3.070) 3.188 3.051 ( 0.310 0.800 -3.070) 3.188 3.171 ( -4.530 -1.372 0.626) 4.774 3.171 ( -4.530 1.372 0.626) 4.774 3.201 ( -4.913 -1.957 -0.609) 5.324 3.201 ( -4.913 1.957 -0.609) 5.324 3.358 ( 1.310 -2.078 0.543) 2.516 3.358 ( 1.310 2.078 0.543) 2.516 3.382 ( 0.381 -3.068 -0.182) 3.097 3.382 ( 0.381 3.068 -0.182) 3.097 3.494 ( -1.830 -2.706 -0.376) 3.288 3.494 ( -1.830 2.706 -0.376) 3.288 3.533 ( -2.825 -2.258 -1.035) 3.762 3.533 ( -2.825 2.258 -1.035) 3.762 3.686 ( 2.808 -1.162 1.811) 3.538 3.686 ( 2.808 1.162 1.811) 3.538 3.723 ( 2.303 -0.611 1.362) 2.744 3.723 ( 2.303 0.611 1.362) 2.744 3.848 ( 0.825 -1.984 -2.164) 3.050 3.848 ( 0.825 1.984 -2.164) 3.050 3.859 ( -1.272 -0.766 1.115) 1.857 3.859 ( -1.272 0.766 1.115) 1.857 3.900 ( -0.912 -1.835 -0.881) 2.230 3.900 ( -0.912 1.835 -0.881) 2.230 3.965 ( -4.667 -0.117 0.271) 4.676 3.965 ( -4.667 0.117 0.271) 4.676 4.155 ( 3.716 -0.575 -1.464) 4.036 4.155 ( 3.716 0.575 -1.464) 4.036 4.228 ( 0.656 -1.557 -2.749) 3.227 4.228 ( 0.656 1.557 -2.749) 3.227 4.482 ( 0.811 -0.031 1.540) 1.741 4.482 ( 0.811 0.031 1.540) 1.741 4.506 ( 0.965 -0.746 1.064) 1.619 4.506 ( 0.965 0.746 1.064) 1.619 4.539 ( 2.532 -0.163 1.620) 3.011 4.539 ( 2.532 0.163 1.620) 3.011 4.581 ( 0.331 -0.052 -1.599) 1.634 4.581 ( 0.331 0.052 -1.599) 1.634 4.615 ( -0.457 -0.329 -0.012) 0.563 4.615 ( -0.457 0.329 -0.012) 0.563 4.662 ( 0.286 -0.710 -0.381) 0.855 4.662 ( 0.286 0.710 -0.381) 0.855 4.691 ( -0.158 -0.357 -0.450) 0.596 4.691 ( -0.158 0.357 -0.450) 0.596 4.728 ( -0.524 -0.762 -0.036) 0.925 4.728 ( -0.524 0.762 -0.036) 0.925 4.734 ( -0.179 -0.564 -0.198) 0.624 4.734 ( -0.179 0.564 -0.198) 0.624 4.847 ( -3.938 -0.410 -4.262) 5.817 4.847 ( -3.938 0.410 -4.262) 5.817 4.916 ( 0.943 -0.422 0.324) 1.083 4.916 ( 0.943 0.422 0.324) 1.083 4.955 ( -0.878 -0.619 -0.060) 1.076 4.955 ( -0.878 0.619 -0.060) 1.076 4.983 ( 1.309 -0.455 3.815) 4.059 4.983 ( 1.309 0.455 3.815) 4.059 5.054 ( -0.876 -0.543 1.981) 2.233 5.054 ( -0.876 0.543 1.981) 2.233 5.094 ( 0.635 -0.335 -0.042) 0.720 5.094 ( 0.635 0.335 -0.042) 0.720 5.108 ( -0.557 -0.587 -0.710) 1.077 5.108 ( -0.557 0.587 -0.710) 1.077 5.129 ( 0.001 -0.380 0.111) 0.396 5.129 ( 0.001 0.380 0.111) 0.396 5.172 ( -1.063 -0.353 -0.294) 1.158 5.172 ( -1.063 0.353 -0.294) 1.158 5.289 ( 1.612 -0.794 0.878) 2.001 5.289 ( 1.612 0.794 0.878) 2.001 5.396 ( -1.094 -0.785 -1.930) 2.353 5.396 ( -1.094 0.785 -1.930) 2.353 7.710 ( 0.137 -0.393 0.506) 0.655 7.710 ( 0.137 0.393 0.506) 0.655 7.723 ( -0.300 -0.878 1.210) 1.525 7.723 ( -0.300 0.878 1.210) 1.525 7.751 ( 0.973 -0.903 -1.047) 1.691 7.751 ( 0.973 0.903 -1.047) 1.691 7.838 ( -2.244 -1.621 -4.514) 5.295 7.838 ( -2.244 1.621 -4.514) 5.295 8.060 ( 0.318 -0.395 1.821) 1.890 8.060 ( 0.318 0.395 1.821) 1.890 8.096 ( -0.976 -0.770 2.524) 2.814 8.096 ( -0.976 0.770 2.524) 2.814 8.111 ( 0.261 -0.607 0.097) 0.668 8.111 ( 0.261 0.607 0.097) 0.668 8.154 ( -0.914 -1.567 -0.374) 1.852 8.154 ( -0.914 1.567 -0.374) 1.852 8.605 ( 0.130 -0.069 0.967) 0.978 8.605 ( 0.130 0.069 0.967) 0.978 8.625 ( -0.944 -0.767 1.598) 2.008 8.625 ( -0.944 0.767 1.598) 2.008 8.707 ( 1.857 -0.932 -0.225) 2.090 8.707 ( 1.857 0.932 -0.225) 2.090 8.766 ( -0.235 -0.278 -1.543) 1.585 8.766 ( -0.235 0.278 -1.543) 1.585 ======================= Grid point 39 (18/27) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -3.133 -1.359 -0.688) 3.484 0.427 ( -2.199 0.776 -0.688) 2.431 0.427 ( 2.199 -0.776 -0.688) 2.431 0.427 ( 3.133 1.359 -0.688) 3.484 0.508 ( -1.163 -0.940 -0.968) 1.781 0.508 ( 0.776 -0.834 -0.968) 1.494 0.508 ( -0.776 0.834 -0.968) 1.494 0.508 ( 1.163 0.940 -0.968) 1.781 0.603 ( -1.885 -1.407 -0.477) 2.400 0.603 ( 1.406 -1.259 -0.477) 1.947 0.603 ( -1.406 1.259 -0.477) 1.947 0.603 ( 1.885 1.407 -0.477) 2.400 0.667 ( -0.952 -1.853 -0.301) 2.105 0.667 ( -0.028 -1.791 -0.301) 1.816 0.667 ( 0.028 1.791 -0.301) 1.816 0.667 ( 0.952 1.853 -0.301) 2.105 0.699 ( -2.684 -1.790 -0.987) 3.374 0.699 ( 1.744 -1.470 -0.987) 2.485 0.699 ( -1.744 1.470 -0.987) 2.485 0.699 ( 2.684 1.790 -0.987) 3.374 0.735 ( -1.896 -1.330 0.164) 2.321 0.735 ( 1.049 -1.070 0.164) 1.507 0.735 ( -1.049 1.070 0.164) 1.507 0.735 ( 1.896 1.330 0.164) 2.321 0.838 ( -1.507 -1.390 0.774) 2.191 0.838 ( 1.120 -1.295 0.774) 1.880 0.838 ( -1.120 1.295 0.774) 1.880 0.838 ( 1.507 1.390 0.774) 2.191 0.906 ( -1.168 -1.908 -0.649) 2.330 0.906 ( 1.150 -1.905 -0.649) 2.318 0.906 ( -1.150 1.905 -0.649) 2.318 0.906 ( 1.168 1.908 -0.649) 2.330 0.955 ( -0.509 -1.864 1.136) 2.241 0.955 ( -0.109 -1.847 1.136) 2.171 0.955 ( 0.109 1.847 1.136) 2.171 0.955 ( 0.509 1.864 1.136) 2.241 1.079 ( -1.775 -0.813 -1.757) 2.627 1.079 ( -1.082 -0.407 -1.757) 2.103 1.079 ( 1.082 0.407 -1.757) 2.103 1.079 ( 1.775 0.813 -1.757) 2.627 1.156 ( -3.479 -2.742 1.215) 4.593 1.156 ( 2.980 -2.591 1.215) 4.132 1.156 ( -2.980 2.591 1.215) 4.132 1.156 ( 3.479 2.742 1.215) 4.593 1.237 ( -1.049 -1.488 2.461) 3.061 1.237 ( 0.979 -1.476 2.461) 3.032 1.237 ( -0.979 1.476 2.461) 3.032 1.237 ( 1.049 1.488 2.461) 3.061 1.306 ( -0.402 -1.394 -0.784) 1.649 1.306 ( 0.374 -1.392 -0.784) 1.640 1.306 ( -0.374 1.392 -0.784) 1.640 1.306 ( 0.402 1.394 -0.784) 1.649 1.397 ( -1.536 -1.427 0.141) 2.101 1.397 ( 1.022 -1.307 0.141) 1.665 1.397 ( -1.022 1.307 0.141) 1.665 1.397 ( 1.536 1.427 0.141) 2.101 1.422 ( -1.889 -2.235 -0.495) 2.968 1.422 ( 1.885 -2.235 -0.495) 2.965 1.422 ( -1.885 2.235 -0.495) 2.965 1.422 ( 1.889 2.235 -0.495) 2.968 1.549 ( -1.630 -1.980 -1.782) 3.123 1.549 ( 1.590 -1.971 -1.782) 3.097 1.549 ( -1.590 1.971 -1.782) 3.097 1.549 ( 1.630 1.980 -1.782) 3.123 1.676 ( -0.985 -1.570 1.432) 2.342 1.676 ( 0.971 -1.568 1.432) 2.335 1.676 ( -0.971 1.568 1.432) 2.335 1.676 ( 0.985 1.570 1.432) 2.342 1.758 ( -1.214 -1.126 -0.041) 1.656 1.758 ( 0.253 -0.957 -0.041) 0.990 1.758 ( -0.253 0.957 -0.041) 0.990 1.758 ( 1.214 1.126 -0.041) 1.656 1.913 ( -0.794 -1.401 -0.436) 1.668 1.913 ( 0.628 -1.380 -0.436) 1.577 1.913 ( -0.628 1.380 -0.436) 1.577 1.913 ( 0.794 1.401 -0.436) 1.668 2.011 ( -2.151 -0.274 -0.266) 2.184 2.011 ( -2.097 0.134 -0.266) 2.118 2.011 ( 2.097 -0.134 -0.266) 2.118 2.011 ( 2.151 0.274 -0.266) 2.185 2.208 ( -1.366 -2.565 -1.582) 3.308 2.208 ( 1.282 -2.554 -1.582) 3.266 2.208 ( -1.282 2.554 -1.582) 3.266 2.208 ( 1.366 2.565 -1.582) 3.308 2.323 ( -0.641 -1.300 -1.104) 1.822 2.323 ( 0.596 -1.294 -1.104) 1.803 2.323 ( -0.596 1.294 -1.104) 1.803 2.323 ( 0.641 1.300 -1.104) 1.822 2.731 ( -2.861 -1.564 3.417) 4.723 2.731 ( -0.330 -0.655 3.417) 3.495 2.731 ( 0.330 0.655 3.417) 3.495 2.731 ( 2.861 1.564 3.417) 4.723 2.818 ( -5.968 -1.284 -0.536) 6.128 2.818 ( -5.915 1.221 -0.536) 6.063 2.818 ( 5.915 -1.221 -0.536) 6.063 2.818 ( 5.968 1.284 -0.536) 6.128 3.021 ( -5.945 -1.571 0.124) 6.150 3.021 ( -5.769 1.398 0.124) 5.938 3.021 ( 5.769 -1.398 0.124) 5.938 3.021 ( 5.945 1.571 0.124) 6.150 3.102 ( -2.127 -1.876 -0.543) 2.888 3.102 ( 1.019 -1.627 -0.543) 1.995 3.102 ( -1.019 1.627 -0.543) 1.995 3.102 ( 2.127 1.876 -0.543) 2.888 3.383 ( -0.689 -3.204 0.948) 3.412 3.383 ( 0.689 -3.204 0.948) 3.412 3.383 ( -0.689 3.204 0.948) 3.412 3.383 ( 0.689 3.204 0.948) 3.412 3.482 ( -1.163 -2.333 -1.207) 2.873 3.482 ( 1.001 -2.314 -1.207) 2.795 3.482 ( -1.001 2.314 -1.207) 2.795 3.482 ( 1.163 2.333 -1.207) 2.873 3.747 ( -1.653 -1.857 2.141) 3.280 3.747 ( 0.619 -1.691 2.141) 2.798 3.747 ( -0.619 1.691 2.141) 2.798 3.747 ( 1.653 1.857 2.141) 3.280 3.849 ( -1.318 -0.641 -0.426) 1.527 3.849 ( -0.440 -0.156 -0.426) 0.632 3.849 ( 0.440 0.156 -0.426) 0.632 3.849 ( 1.318 0.641 -0.426) 1.527 3.885 ( -1.489 -0.896 -0.291) 1.762 3.885 ( -0.328 -0.524 -0.291) 0.684 3.885 ( 0.328 0.524 -0.291) 0.684 3.885 ( 1.489 0.896 -0.291) 1.762 4.220 ( -1.699 -1.362 -3.090) 3.780 4.220 ( 1.067 -1.191 -3.090) 3.480 4.220 ( -1.067 1.191 -3.090) 3.480 4.220 ( 1.699 1.362 -3.090) 3.780 4.500 ( -0.792 -0.768 1.739) 2.059 4.500 ( 0.616 -0.726 1.739) 1.983 4.500 ( -0.616 0.726 1.739) 1.983 4.500 ( 0.792 0.768 1.739) 2.059 4.593 ( -1.233 -0.465 -0.634) 1.462 4.593 ( -0.828 -0.083 -0.634) 1.046 4.593 ( 0.828 0.083 -0.634) 1.046 4.593 ( 1.233 0.465 -0.634) 1.462 4.638 ( -3.209 -0.743 -0.383) 3.316 4.638 ( -3.194 0.726 -0.383) 3.297 4.638 ( 3.194 -0.726 -0.383) 3.297 4.638 ( 3.209 0.743 -0.383) 3.316 4.707 ( -1.798 -0.581 -1.695) 2.538 4.707 ( -1.579 0.391 -1.695) 2.349 4.707 ( 1.579 -0.391 -1.695) 2.349 4.707 ( 1.798 0.581 -1.695) 2.538 4.753 ( -2.871 -0.433 -1.907) 3.474 4.753 ( -2.868 0.428 -1.907) 3.470 4.753 ( 2.868 -0.428 -1.907) 3.470 4.753 ( 2.871 0.433 -1.907) 3.474 4.936 ( -0.785 -0.426 0.251) 0.928 4.936 ( -0.036 -0.168 0.251) 0.304 4.936 ( 0.036 0.168 0.251) 0.304 4.936 ( 0.785 0.426 0.251) 0.928 5.024 ( -1.880 -0.708 3.951) 4.433 5.024 ( -1.481 0.408 3.951) 4.239 5.024 ( 1.481 -0.408 3.951) 4.239 5.024 ( 1.880 0.708 3.951) 4.433 5.105 ( -0.122 -0.757 0.170) 0.786 5.105 ( 0.095 -0.756 0.170) 0.781 5.105 ( -0.095 0.756 0.170) 0.781 5.105 ( 0.122 0.757 0.170) 0.786 5.134 ( -1.248 -0.576 1.517) 2.047 5.134 ( -0.595 -0.176 1.517) 1.639 5.134 ( 0.595 0.176 1.517) 1.639 5.134 ( 1.248 0.576 1.517) 2.047 5.351 ( -2.968 -0.570 -2.306) 3.801 5.351 ( -2.965 0.566 -2.306) 3.798 5.351 ( 2.965 -0.566 -2.306) 3.798 5.351 ( 2.968 0.570 -2.306) 3.801 7.715 ( -0.332 -0.624 0.871) 1.122 7.715 ( 0.319 -0.622 0.871) 1.117 7.715 ( -0.319 0.622 0.871) 1.117 7.715 ( 0.332 0.624 0.871) 1.122 7.786 ( -2.184 -1.497 -2.321) 3.520 7.786 ( 2.047 -1.448 -2.321) 3.416 7.786 ( -2.047 1.448 -2.321) 3.416 7.786 ( 2.184 1.497 -2.321) 3.520 8.072 ( -0.848 -0.086 2.415) 2.561 8.072 ( -0.842 0.070 2.415) 2.558 8.072 ( 0.842 -0.070 2.415) 2.558 8.072 ( 0.848 0.086 2.415) 2.561 8.130 ( -1.099 -1.180 -0.426) 1.668 8.130 ( 1.007 -1.160 -0.426) 1.594 8.130 ( -1.007 1.160 -0.426) 1.594 8.130 ( 1.099 1.180 -0.426) 1.668 8.610 ( -0.394 -0.282 1.297) 1.384 8.610 ( 0.066 -0.205 1.297) 1.314 8.610 ( -0.066 0.205 1.297) 1.314 8.610 ( 0.394 0.282 1.297) 1.384 8.746 ( -1.523 -0.568 -1.259) 2.056 8.746 ( -1.392 0.476 -1.259) 1.936 8.746 ( 1.392 -0.476 -1.259) 1.936 8.746 ( 1.523 0.568 -1.259) 2.056 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 0.000 0.000 -5.639) 5.639 0.350 ( 0.000 0.000 5.639) 5.639 0.359 ( 0.000 0.000 -5.995) 5.995 0.359 ( 0.000 0.000 5.995) 5.995 0.466 ( 0.000 0.000 -1.621) 1.621 0.466 ( 0.000 0.000 1.621) 1.621 0.485 ( 0.000 0.000 -1.405) 1.405 0.485 ( 0.000 0.000 1.405) 1.405 0.509 ( 0.000 0.000 -2.183) 2.183 0.509 ( 0.000 0.000 2.183) 2.183 0.584 ( 0.000 0.000 -1.063) 1.063 0.584 ( 0.000 0.000 1.063) 1.063 0.648 ( 0.000 0.000 -3.465) 3.465 0.648 ( 0.000 0.000 3.465) 3.465 0.662 ( 0.000 0.000 -0.542) 0.542 0.662 ( 0.000 0.000 0.542) 0.542 0.690 ( 0.000 0.000 -1.112) 1.112 0.690 ( 0.000 0.000 1.112) 1.112 0.717 ( 0.000 0.000 -3.761) 3.761 0.717 ( 0.000 0.000 3.761) 3.761 0.753 ( 0.000 0.000 -2.224) 2.224 0.753 ( 0.000 0.000 2.224) 2.224 0.764 ( 0.000 0.000 -0.115) 0.115 0.764 ( 0.000 0.000 0.115) 0.115 0.790 ( 0.000 0.000 -9.427) 9.427 0.790 ( 0.000 0.000 9.427) 9.427 0.871 ( 0.000 0.000 -2.435) 2.435 0.871 ( 0.000 0.000 2.435) 2.435 0.884 ( 0.000 0.000 -1.412) 1.412 0.884 ( 0.000 0.000 1.412) 1.412 0.921 ( 0.000 0.000 -0.991) 0.991 0.921 ( 0.000 0.000 0.991) 0.991 0.965 ( 0.000 0.000 -5.233) 5.233 0.965 ( 0.000 0.000 5.233) 5.233 0.973 ( 0.000 0.000 -2.669) 2.669 0.973 ( 0.000 0.000 2.669) 2.669 1.040 ( 0.000 0.000 -1.923) 1.923 1.040 ( 0.000 0.000 1.923) 1.923 1.072 ( 0.000 0.000 -0.240) 0.240 1.072 ( 0.000 0.000 0.240) 0.240 1.098 ( 0.000 0.000 -4.027) 4.027 1.098 ( 0.000 0.000 4.027) 4.027 1.131 ( 0.000 0.000 -3.560) 3.560 1.131 ( 0.000 0.000 3.560) 3.560 1.194 ( 0.000 0.000 -1.336) 1.336 1.194 ( 0.000 0.000 1.336) 1.336 1.228 ( 0.000 0.000 -0.340) 0.340 1.228 ( 0.000 0.000 0.340) 0.340 1.234 ( 0.000 0.000 -3.262) 3.262 1.234 ( 0.000 0.000 3.262) 3.262 1.336 ( 0.000 0.000 -6.479) 6.479 1.336 ( 0.000 0.000 6.479) 6.479 1.375 ( 0.000 0.000 -0.898) 0.898 1.375 ( 0.000 0.000 0.898) 0.898 1.447 ( 0.000 0.000 -4.886) 4.886 1.447 ( 0.000 0.000 4.886) 4.886 1.467 ( 0.000 0.000 -0.400) 0.400 1.467 ( 0.000 0.000 0.400) 0.400 1.508 ( 0.000 0.000 -0.873) 0.873 1.508 ( 0.000 0.000 0.873) 0.873 1.538 ( 0.000 0.000 -1.570) 1.570 1.538 ( 0.000 0.000 1.570) 1.570 1.577 ( 0.000 0.000 -1.946) 1.946 1.577 ( 0.000 0.000 1.946) 1.946 1.644 ( 0.000 0.000 -1.144) 1.144 1.644 ( 0.000 0.000 1.144) 1.144 1.727 ( 0.000 0.000 -0.276) 0.276 1.727 ( 0.000 0.000 0.276) 0.276 1.737 ( 0.000 0.000 -1.440) 1.440 1.737 ( 0.000 0.000 1.440) 1.440 1.803 ( 0.000 0.000 -2.235) 2.235 1.803 ( 0.000 0.000 2.235) 2.235 1.826 ( 0.000 0.000 -1.374) 1.374 1.826 ( 0.000 0.000 1.374) 1.374 1.895 ( 0.000 0.000 -0.478) 0.478 1.895 ( 0.000 0.000 0.478) 0.478 1.903 ( 0.000 0.000 -1.085) 1.085 1.903 ( 0.000 0.000 1.085) 1.085 2.033 ( 0.000 0.000 -2.836) 2.836 2.033 ( 0.000 0.000 2.836) 2.836 2.106 ( 0.000 0.000 -3.346) 3.346 2.106 ( 0.000 0.000 3.346) 3.346 2.243 ( 0.000 0.000 -0.188) 0.188 2.243 ( 0.000 0.000 0.188) 0.188 2.265 ( 0.000 0.000 -1.473) 1.473 2.265 ( 0.000 0.000 1.473) 1.473 2.359 ( 0.000 0.000 -1.108) 1.108 2.359 ( 0.000 0.000 1.108) 1.108 2.569 ( 0.000 0.000 -1.013) 1.013 2.569 ( 0.000 0.000 1.013) 1.013 2.591 ( 0.000 0.000 -2.086) 2.086 2.591 ( 0.000 0.000 2.086) 2.086 2.811 ( 0.000 0.000 -0.875) 0.875 2.811 ( 0.000 0.000 0.875) 0.875 2.880 ( 0.000 0.000 -4.017) 4.017 2.880 ( 0.000 0.000 4.017) 4.017 2.934 ( 0.000 0.000 -5.348) 5.348 2.934 ( 0.000 0.000 5.348) 5.348 2.952 ( 0.000 0.000 -0.386) 0.386 2.952 ( 0.000 0.000 0.386) 0.386 3.160 ( 0.000 0.000 -0.476) 0.476 3.160 ( 0.000 0.000 0.476) 0.476 3.250 ( 0.000 0.000 -1.969) 1.969 3.250 ( 0.000 0.000 1.969) 1.969 3.294 ( 0.000 0.000 -1.086) 1.086 3.294 ( 0.000 0.000 1.086) 1.086 3.477 ( 0.000 0.000 -1.566) 1.566 3.477 ( 0.000 0.000 1.566) 1.566 3.523 ( 0.000 0.000 -2.779) 2.779 3.523 ( 0.000 0.000 2.779) 2.779 3.572 ( 0.000 0.000 -0.043) 0.043 3.572 ( 0.000 0.000 0.043) 0.043 3.655 ( 0.000 0.000 -2.936) 2.936 3.655 ( 0.000 0.000 2.936) 2.936 3.690 ( 0.000 0.000 -0.752) 0.752 3.690 ( 0.000 0.000 0.752) 0.752 3.748 ( 0.000 0.000 -4.006) 4.006 3.748 ( 0.000 0.000 4.006) 4.006 3.927 ( 0.000 0.000 -1.355) 1.355 3.927 ( 0.000 0.000 1.355) 1.355 3.928 ( 0.000 0.000 -6.348) 6.348 3.928 ( 0.000 0.000 6.348) 6.348 4.022 ( 0.000 0.000 -0.131) 0.131 4.022 ( 0.000 0.000 0.131) 0.131 4.112 ( 0.000 0.000 -2.726) 2.726 4.112 ( 0.000 0.000 2.726) 2.726 4.303 ( 0.000 0.000 -0.810) 0.810 4.303 ( 0.000 0.000 0.810) 0.810 4.517 ( 0.000 0.000 -1.473) 1.473 4.517 ( 0.000 0.000 1.473) 1.473 4.543 ( 0.000 0.000 -2.654) 2.654 4.543 ( 0.000 0.000 2.654) 2.654 4.570 ( 0.000 0.000 -2.341) 2.341 4.570 ( 0.000 0.000 2.341) 2.341 4.613 ( 0.000 0.000 -0.062) 0.062 4.613 ( 0.000 0.000 0.062) 0.062 4.657 ( 0.000 0.000 -0.686) 0.686 4.657 ( 0.000 0.000 0.686) 0.686 4.678 ( 0.000 0.000 -1.263) 1.263 4.678 ( 0.000 0.000 1.263) 1.263 4.708 ( 0.000 0.000 -1.656) 1.656 4.708 ( 0.000 0.000 1.656) 1.656 4.755 ( 0.000 0.000 -0.129) 0.129 4.755 ( 0.000 0.000 0.129) 0.129 4.782 ( 0.000 0.000 -5.814) 5.814 4.782 ( 0.000 0.000 5.814) 5.814 4.821 ( 0.000 0.000 -2.984) 2.984 4.821 ( 0.000 0.000 2.984) 2.984 4.894 ( 0.000 0.000 -0.653) 0.653 4.894 ( 0.000 0.000 0.653) 0.653 4.965 ( 0.000 0.000 -1.571) 1.571 4.965 ( 0.000 0.000 1.571) 1.571 4.967 ( 0.000 0.000 -1.179) 1.179 4.967 ( 0.000 0.000 1.179) 1.179 5.008 ( 0.000 0.000 -1.854) 1.854 5.008 ( 0.000 0.000 1.854) 1.854 5.028 ( 0.000 0.000 -0.376) 0.376 5.028 ( 0.000 0.000 0.376) 0.376 5.060 ( 0.000 0.000 -2.456) 2.456 5.060 ( 0.000 0.000 2.456) 2.456 5.069 ( 0.000 0.000 -2.810) 2.810 5.069 ( 0.000 0.000 2.810) 2.810 5.081 ( 0.000 0.000 -0.019) 0.019 5.081 ( 0.000 0.000 0.019) 0.019 5.360 ( 0.000 0.000 -1.927) 1.927 5.360 ( 0.000 0.000 1.927) 1.927 5.364 ( 0.000 0.000 -4.318) 4.318 5.364 ( 0.000 0.000 4.318) 4.318 7.698 ( 0.000 0.000 -0.295) 0.295 7.698 ( 0.000 0.000 0.295) 0.295 7.704 ( 0.000 0.000 -0.636) 0.636 7.704 ( 0.000 0.000 0.636) 0.636 7.731 ( 0.000 0.000 -0.882) 0.882 7.731 ( 0.000 0.000 0.882) 0.882 7.798 ( 0.000 0.000 -3.203) 3.203 7.798 ( 0.000 0.000 3.203) 3.203 8.084 ( 0.000 0.000 -0.030) 0.030 8.084 ( 0.000 0.000 0.030) 0.030 8.097 ( 0.000 0.000 -1.943) 1.943 8.097 ( 0.000 0.000 1.943) 1.943 8.109 ( 0.000 0.000 -1.441) 1.441 8.109 ( 0.000 0.000 1.441) 1.441 8.219 ( 0.000 0.000 -0.295) 0.295 8.219 ( 0.000 0.000 0.295) 0.295 8.615 ( 0.000 0.000 -1.026) 1.026 8.615 ( 0.000 0.000 1.026) 1.026 8.647 ( 0.000 0.000 -2.306) 2.306 8.647 ( 0.000 0.000 2.306) 2.306 8.687 ( 0.000 0.000 -3.013) 3.013 8.687 ( 0.000 0.000 3.013) 3.013 8.797 ( 0.000 0.000 -0.435) 0.435 8.797 ( 0.000 0.000 0.435) 0.435 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 1.934 0.000 -0.254) 1.951 0.359 ( 1.934 0.000 0.254) 1.951 0.402 ( 1.825 0.000 -1.529) 2.381 0.402 ( 1.825 0.000 1.529) 2.381 0.466 ( 0.437 0.000 -0.541) 0.696 0.466 ( 0.437 0.000 0.541) 0.696 0.475 ( -0.688 0.000 -0.382) 0.787 0.475 ( -0.688 0.000 0.382) 0.787 0.554 ( -3.366 0.000 -0.320) 3.382 0.554 ( -3.366 0.000 0.320) 3.382 0.559 ( -0.248 0.000 -0.709) 0.751 0.559 ( -0.248 0.000 0.709) 0.751 0.588 ( 1.670 0.000 -0.406) 1.719 0.588 ( 1.670 0.000 0.406) 1.719 0.678 ( -1.689 0.000 -1.064) 1.996 0.678 ( -1.689 0.000 1.064) 1.996 0.693 ( -0.168 0.000 -0.818) 0.835 0.693 ( -0.168 0.000 0.818) 0.835 0.719 ( 1.870 0.000 -0.694) 1.995 0.719 ( 1.870 0.000 0.694) 1.995 0.750 ( -0.859 0.000 -1.551) 1.773 0.750 ( -0.859 0.000 1.551) 1.773 0.801 ( 2.437 0.000 -1.594) 2.912 0.801 ( 2.437 0.000 1.594) 2.912 0.827 ( 2.299 0.000 -1.857) 2.956 0.827 ( 2.299 0.000 1.857) 2.956 0.857 ( -0.485 0.000 -0.214) 0.530 0.857 ( -0.485 0.000 0.214) 0.530 0.877 ( 0.147 0.000 -0.777) 0.791 0.877 ( 0.147 0.000 0.777) 0.791 0.931 ( 0.152 0.000 -1.394) 1.402 0.931 ( 0.152 0.000 1.394) 1.402 0.979 ( 1.936 0.000 -6.225) 6.519 0.979 ( 1.936 0.000 6.225) 6.519 0.994 ( -0.951 0.000 -0.189) 0.969 0.994 ( -0.951 0.000 0.189) 0.969 1.027 ( 1.632 0.000 -1.346) 2.115 1.027 ( 1.632 0.000 1.346) 2.115 1.095 ( 1.494 0.000 -2.381) 2.810 1.095 ( 1.494 0.000 2.381) 2.810 1.116 ( 1.003 0.000 -1.540) 1.838 1.116 ( 1.003 0.000 1.540) 1.838 1.135 ( 0.621 0.000 -3.203) 3.262 1.135 ( 0.621 0.000 3.203) 3.262 1.177 ( -1.405 0.000 -0.370) 1.453 1.177 ( -1.405 0.000 0.370) 1.453 1.218 ( -1.143 0.000 -2.434) 2.689 1.218 ( -1.143 0.000 2.434) 2.689 1.232 ( 0.364 0.000 -0.219) 0.425 1.232 ( 0.364 0.000 0.219) 0.425 1.314 ( -1.783 0.000 -3.919) 4.306 1.314 ( -1.783 0.000 3.919) 4.306 1.367 ( -0.574 0.000 -0.629) 0.852 1.367 ( -0.574 0.000 0.629) 0.852 1.412 ( -2.348 0.000 -4.269) 4.872 1.412 ( -2.348 0.000 4.269) 4.872 1.478 ( 1.283 0.000 -0.252) 1.307 1.478 ( 1.283 0.000 0.252) 1.307 1.531 ( -0.185 0.000 -2.136) 2.144 1.531 ( -0.185 0.000 2.136) 2.144 1.536 ( 0.407 0.000 -2.263) 2.299 1.536 ( 0.407 0.000 2.263) 2.299 1.576 ( -0.256 0.000 -2.265) 2.279 1.576 ( -0.256 0.000 2.265) 2.279 1.651 ( 0.784 0.000 -0.429) 0.894 1.651 ( 0.784 0.000 0.429) 0.894 1.716 ( -1.036 0.000 -0.890) 1.366 1.716 ( -1.036 0.000 0.890) 1.366 1.758 ( 1.380 0.000 -0.086) 1.383 1.758 ( 1.380 0.000 0.086) 1.383 1.821 ( 1.722 0.000 -1.782) 2.478 1.821 ( 1.722 0.000 1.782) 2.478 1.843 ( -1.702 0.000 -2.316) 2.875 1.843 ( -1.702 0.000 2.316) 2.875 1.890 ( -0.362 0.000 -1.814) 1.850 1.890 ( -0.362 0.000 1.814) 1.850 1.922 ( 4.208 0.000 -0.591) 4.250 1.922 ( 4.208 0.000 0.591) 4.250 2.052 ( 0.630 0.000 -2.147) 2.238 2.052 ( 0.630 0.000 2.147) 2.238 2.138 ( 1.985 0.000 -3.458) 3.988 2.138 ( 1.985 0.000 3.458) 3.988 2.205 ( -1.978 0.000 -1.375) 2.409 2.205 ( -1.978 0.000 1.375) 2.409 2.294 ( 1.382 0.000 -1.302) 1.898 2.294 ( 1.382 0.000 1.302) 1.898 2.347 ( -0.968 0.000 -1.169) 1.518 2.347 ( -0.968 0.000 1.169) 1.518 2.624 ( 4.646 0.000 -1.310) 4.827 2.624 ( 4.646 0.000 1.310) 4.827 2.681 ( 6.206 0.000 -0.749) 6.251 2.681 ( 6.206 0.000 0.749) 6.251 2.812 ( -0.527 0.000 -0.940) 1.078 2.812 ( -0.527 0.000 0.940) 1.078 2.868 ( -1.176 0.000 -4.061) 4.228 2.868 ( -1.176 0.000 4.061) 4.228 2.907 ( 0.560 0.000 -2.525) 2.586 2.907 ( 0.560 0.000 2.525) 2.586 3.031 ( 5.500 0.000 -0.874) 5.569 3.031 ( 5.500 0.000 0.874) 5.569 3.132 ( -3.680 0.000 -1.326) 3.912 3.132 ( -3.680 0.000 1.326) 3.912 3.228 ( -1.338 0.000 -2.177) 2.555 3.228 ( -1.338 0.000 2.177) 2.555 3.281 ( -1.088 0.000 -1.050) 1.512 3.281 ( -1.088 0.000 1.050) 1.512 3.364 ( -5.833 0.000 -0.742) 5.880 3.364 ( -5.833 0.000 0.742) 5.880 3.530 ( -1.888 0.000 -0.571) 1.973 3.530 ( -1.888 0.000 0.571) 1.973 3.553 ( -0.581 0.000 -1.268) 1.395 3.553 ( -0.581 0.000 1.268) 1.395 3.710 ( 2.620 0.000 -3.440) 4.324 3.710 ( 2.620 0.000 3.440) 4.324 3.739 ( 4.207 0.000 -2.054) 4.681 3.739 ( 4.207 0.000 2.054) 4.681 3.780 ( 3.566 0.000 -2.375) 4.284 3.780 ( 3.566 0.000 2.375) 4.284 3.894 ( -2.586 0.000 -1.311) 2.899 3.894 ( -2.586 0.000 1.311) 2.899 3.937 ( -1.106 0.000 -5.044) 5.164 3.937 ( -1.106 0.000 5.044) 5.164 3.979 ( -3.783 0.000 -0.694) 3.846 3.979 ( -3.783 0.000 0.694) 3.846 4.125 ( 2.469 0.000 -1.086) 2.698 4.125 ( 2.469 0.000 1.086) 2.698 4.265 ( -2.866 0.000 -0.042) 2.866 4.265 ( -2.866 0.000 0.042) 2.866 4.540 ( 1.630 0.000 -1.287) 2.077 4.540 ( 1.630 0.000 1.287) 2.077 4.567 ( 1.493 0.000 -1.799) 2.338 4.567 ( 1.493 0.000 1.799) 2.338 4.573 ( 0.619 0.000 -1.679) 1.790 4.573 ( 0.619 0.000 1.679) 1.790 4.620 ( 1.063 0.000 -0.660) 1.251 4.620 ( 1.063 0.000 0.660) 1.251 4.660 ( -0.168 0.000 -0.883) 0.898 4.660 ( -0.168 0.000 0.883) 0.898 4.676 ( -0.164 0.000 -1.793) 1.800 4.676 ( -0.164 0.000 1.793) 1.800 4.711 ( 0.141 0.000 -1.908) 1.914 4.711 ( 0.141 0.000 1.908) 1.914 4.735 ( -1.574 0.000 -0.252) 1.594 4.735 ( -1.574 0.000 0.252) 1.594 4.763 ( -1.663 0.000 -3.767) 4.118 4.763 ( -1.663 0.000 3.767) 4.118 4.786 ( -2.603 0.000 -1.731) 3.126 4.786 ( -2.603 0.000 1.731) 3.126 4.907 ( 1.301 0.000 -0.580) 1.425 4.907 ( 1.301 0.000 0.580) 1.425 4.957 ( -0.571 0.000 -1.305) 1.424 4.957 ( -0.571 0.000 1.305) 1.424 4.971 ( 0.115 0.000 -0.066) 0.133 4.971 ( 0.115 0.000 0.066) 0.133 5.001 ( -0.715 0.000 -1.663) 1.810 5.001 ( -0.715 0.000 1.663) 1.810 5.036 ( 0.540 0.000 -0.092) 0.548 5.036 ( 0.540 0.000 0.092) 0.548 5.059 ( -0.535 0.000 -0.523) 0.748 5.059 ( -0.535 0.000 0.523) 0.748 5.102 ( 3.458 0.000 -2.354) 4.183 5.102 ( 3.458 0.000 2.354) 4.183 5.126 ( 2.948 0.000 -1.651) 3.378 5.126 ( 2.948 0.000 1.651) 3.378 5.340 ( -1.920 0.000 -4.603) 4.988 5.340 ( -1.920 0.000 4.603) 4.988 5.342 ( -1.610 0.000 -2.317) 2.822 5.342 ( -1.610 0.000 2.317) 2.822 7.697 ( -0.041 0.000 -0.256) 0.260 7.697 ( -0.041 0.000 0.256) 0.260 7.701 ( -0.171 0.000 -0.363) 0.401 7.701 ( -0.171 0.000 0.363) 0.401 7.739 ( 0.787 0.000 -1.078) 1.335 7.739 ( 0.787 0.000 1.078) 1.335 7.788 ( -0.928 0.000 -2.768) 2.920 7.788 ( -0.928 0.000 2.768) 2.920 8.087 ( 0.243 0.000 -0.398) 0.466 8.087 ( 0.243 0.000 0.398) 0.466 8.099 ( -0.036 0.000 -0.076) 0.084 8.099 ( -0.036 0.000 0.076) 0.084 8.112 ( 0.538 0.000 -0.772) 0.941 8.112 ( 0.538 0.000 0.772) 0.941 8.186 ( -2.447 0.000 -1.152) 2.704 8.186 ( -2.447 0.000 1.152) 2.704 8.616 ( 0.273 0.000 -0.466) 0.540 8.616 ( 0.273 0.000 0.466) 0.540 8.641 ( -0.504 0.000 -1.676) 1.750 8.641 ( -0.504 0.000 1.676) 1.750 8.704 ( 1.371 0.000 -1.868) 2.317 8.704 ( 1.371 0.000 1.868) 2.317 8.778 ( -1.521 0.000 -0.028) 1.521 8.778 ( -1.521 0.000 0.028) 1.521 ======================= Grid point 54 (21/27) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -1.733 0.000 -1.886) 2.561 0.406 ( 1.733 0.000 -1.886) 2.561 0.406 ( -1.733 0.000 1.886) 2.561 0.406 ( 1.733 0.000 1.886) 2.561 0.463 ( -0.369 0.000 -1.113) 1.172 0.463 ( 0.369 0.000 -1.113) 1.172 0.463 ( -0.369 0.000 1.113) 1.172 0.463 ( 0.369 0.000 1.113) 1.172 0.533 ( -1.630 0.000 -1.666) 2.331 0.533 ( 1.630 0.000 -1.666) 2.331 0.533 ( -1.630 0.000 1.666) 2.331 0.533 ( 1.630 0.000 1.666) 2.331 0.636 ( -2.051 0.000 -0.525) 2.117 0.636 ( -2.051 0.000 0.525) 2.117 0.636 ( 2.051 0.000 -0.525) 2.117 0.636 ( 2.051 0.000 0.525) 2.117 0.703 ( -1.748 0.000 -0.375) 1.788 0.703 ( -1.748 0.000 0.375) 1.788 0.703 ( 1.748 0.000 -0.375) 1.788 0.703 ( 1.748 0.000 0.375) 1.788 0.792 ( -3.059 0.000 -1.032) 3.229 0.792 ( 3.059 0.000 -1.032) 3.229 0.792 ( -3.059 0.000 1.032) 3.229 0.792 ( 3.059 0.000 1.032) 3.229 0.857 ( -1.553 0.000 -0.544) 1.646 0.857 ( 1.553 0.000 -0.544) 1.646 0.857 ( -1.553 0.000 0.544) 1.646 0.857 ( 1.553 0.000 0.544) 1.646 0.909 ( -2.210 0.000 -0.720) 2.324 0.909 ( -2.210 0.000 0.720) 2.324 0.909 ( 2.210 0.000 -0.720) 2.324 0.909 ( 2.210 0.000 0.720) 2.324 0.992 ( -1.085 0.000 -1.427) 1.792 0.992 ( 1.085 0.000 -1.427) 1.792 0.992 ( -1.085 0.000 1.427) 1.792 0.992 ( 1.085 0.000 1.427) 1.792 1.086 ( -2.870 0.000 -0.230) 2.879 1.086 ( -2.870 0.000 0.230) 2.879 1.086 ( 2.870 0.000 -0.230) 2.879 1.086 ( 2.870 0.000 0.230) 2.879 1.146 ( -1.147 0.000 -1.018) 1.533 1.146 ( 1.147 0.000 -1.018) 1.533 1.146 ( -1.147 0.000 1.018) 1.533 1.146 ( 1.147 0.000 1.018) 1.533 1.171 ( -2.860 0.000 -2.337) 3.693 1.171 ( 2.860 0.000 -2.337) 3.693 1.171 ( -2.860 0.000 2.337) 3.693 1.171 ( 2.860 0.000 2.337) 3.693 1.268 ( -2.325 0.000 -1.349) 2.688 1.268 ( 2.325 0.000 -1.349) 2.688 1.268 ( -2.325 0.000 1.349) 2.688 1.268 ( 2.325 0.000 1.349) 2.688 1.369 ( -1.188 0.000 -3.279) 3.488 1.369 ( 1.188 0.000 -3.279) 3.488 1.369 ( -1.188 0.000 3.279) 3.488 1.369 ( 1.188 0.000 3.279) 3.488 1.508 ( -1.298 0.000 -1.667) 2.113 1.508 ( 1.298 0.000 -1.667) 2.113 1.508 ( -1.298 0.000 1.667) 2.113 1.508 ( 1.298 0.000 1.667) 2.113 1.557 ( -1.157 0.000 -2.602) 2.848 1.557 ( 1.157 0.000 -2.602) 2.848 1.557 ( -1.157 0.000 2.602) 2.848 1.557 ( 1.157 0.000 2.602) 2.848 1.680 ( -1.781 0.000 -0.120) 1.785 1.680 ( -1.781 0.000 0.120) 1.785 1.680 ( 1.781 0.000 -0.120) 1.785 1.680 ( 1.781 0.000 0.120) 1.785 1.798 ( -2.073 0.000 -1.299) 2.447 1.798 ( 2.073 0.000 -1.299) 2.447 1.798 ( -2.073 0.000 1.299) 2.447 1.798 ( 2.073 0.000 1.299) 2.447 1.863 ( -1.782 0.000 -1.811) 2.541 1.863 ( 1.782 0.000 -1.811) 2.541 1.863 ( -1.782 0.000 1.811) 2.541 1.863 ( 1.782 0.000 1.811) 2.541 2.022 ( -3.534 0.000 -1.323) 3.773 2.022 ( 3.534 0.000 -1.323) 3.773 2.022 ( -3.534 0.000 1.323) 3.773 2.022 ( 3.534 0.000 1.323) 3.773 2.172 ( -1.195 0.000 -2.954) 3.187 2.172 ( 1.195 0.000 -2.954) 3.187 2.172 ( -1.195 0.000 2.954) 3.187 2.172 ( 1.195 0.000 2.954) 3.187 2.322 ( -1.230 0.000 -1.337) 1.817 2.322 ( 1.230 0.000 -1.337) 1.817 2.322 ( -1.230 0.000 1.337) 1.817 2.322 ( 1.230 0.000 1.337) 1.817 2.727 ( -3.318 0.000 -1.827) 3.788 2.727 ( 3.318 0.000 -1.827) 3.788 2.727 ( -3.318 0.000 1.827) 3.788 2.727 ( 3.318 0.000 1.827) 3.788 2.824 ( -2.730 0.000 -2.381) 3.622 2.824 ( 2.730 0.000 -2.381) 3.622 2.824 ( -2.730 0.000 2.381) 3.622 2.824 ( 2.730 0.000 2.381) 3.622 2.995 ( -6.922 0.000 -2.317) 7.300 2.995 ( 6.922 0.000 -2.317) 7.300 2.995 ( -6.922 0.000 2.317) 7.300 2.995 ( 6.922 0.000 2.317) 7.300 3.167 ( -5.381 0.000 -3.729) 6.547 3.167 ( 5.381 0.000 -3.729) 6.547 3.167 ( -5.381 0.000 3.729) 6.547 3.167 ( 5.381 0.000 3.729) 6.547 3.279 ( -1.658 0.000 -0.004) 1.658 3.279 ( -1.658 0.000 0.004) 1.658 3.279 ( 1.658 0.000 -0.004) 1.658 3.279 ( 1.658 0.000 0.004) 1.658 3.523 ( -1.163 0.000 -1.491) 1.891 3.523 ( 1.163 0.000 -1.491) 1.891 3.523 ( -1.163 0.000 1.491) 1.891 3.523 ( 1.163 0.000 1.491) 1.891 3.779 ( -3.168 0.000 -3.362) 4.619 3.779 ( 3.168 0.000 -3.362) 4.619 3.779 ( -3.168 0.000 3.362) 4.619 3.779 ( 3.168 0.000 3.362) 4.619 3.846 ( -4.242 0.000 -0.689) 4.297 3.846 ( -4.242 0.000 0.689) 4.297 3.846 ( 4.242 0.000 -0.689) 4.297 3.846 ( 4.242 0.000 0.689) 4.297 3.908 ( -4.097 0.000 -0.873) 4.189 3.908 ( -4.097 0.000 0.873) 4.189 3.908 ( 4.097 0.000 -0.873) 4.189 3.908 ( 4.097 0.000 0.873) 4.189 4.197 ( -3.448 0.000 -1.511) 3.764 4.197 ( 3.448 0.000 -1.511) 3.764 4.197 ( -3.448 0.000 1.511) 3.764 4.197 ( 3.448 0.000 1.511) 3.764 4.569 ( -0.773 0.000 -1.878) 2.030 4.569 ( 0.773 0.000 -1.878) 2.030 4.569 ( -0.773 0.000 1.878) 2.030 4.569 ( 0.773 0.000 1.878) 2.030 4.620 ( -2.983 0.000 -0.395) 3.009 4.620 ( -2.983 0.000 0.395) 3.009 4.620 ( 2.983 0.000 -0.395) 3.009 4.620 ( 2.983 0.000 0.395) 3.009 4.668 ( -2.329 0.000 -2.729) 3.587 4.668 ( 2.329 0.000 -2.729) 3.587 4.668 ( -2.329 0.000 2.729) 3.587 4.668 ( 2.329 0.000 2.729) 3.587 4.703 ( -0.986 0.000 -0.442) 1.081 4.703 ( 0.986 0.000 -0.442) 1.081 4.703 ( -0.986 0.000 0.442) 1.081 4.703 ( 0.986 0.000 0.442) 1.081 4.746 ( -0.694 0.000 -0.751) 1.023 4.746 ( 0.694 0.000 -0.751) 1.023 4.746 ( -0.694 0.000 0.751) 1.023 4.746 ( 0.694 0.000 0.751) 1.023 4.938 ( -1.236 0.000 -0.671) 1.407 4.938 ( 1.236 0.000 -0.671) 1.407 4.938 ( -1.236 0.000 0.671) 1.407 4.938 ( 1.236 0.000 0.671) 1.407 4.981 ( -0.841 0.000 -1.206) 1.470 4.981 ( 0.841 0.000 -1.206) 1.470 4.981 ( -0.841 0.000 1.206) 1.470 4.981 ( 0.841 0.000 1.206) 1.470 5.047 ( -0.499 0.000 -0.310) 0.587 5.047 ( 0.499 0.000 -0.310) 0.587 5.047 ( -0.499 0.000 0.310) 0.587 5.047 ( 0.499 0.000 0.310) 0.587 5.164 ( -0.802 0.000 -0.379) 0.887 5.164 ( 0.802 0.000 -0.379) 0.887 5.164 ( -0.802 0.000 0.379) 0.887 5.164 ( 0.802 0.000 0.379) 0.887 5.310 ( -0.248 0.000 -0.932) 0.964 5.310 ( 0.248 0.000 -0.932) 0.964 5.310 ( -0.248 0.000 0.932) 0.964 5.310 ( 0.248 0.000 0.932) 0.964 7.698 ( -0.127 0.000 -0.033) 0.131 7.698 ( -0.127 0.000 0.033) 0.131 7.698 ( 0.127 0.000 -0.033) 0.131 7.698 ( 0.127 0.000 0.033) 0.131 7.762 ( -1.229 0.000 -1.832) 2.206 7.762 ( 1.229 0.000 -1.832) 2.206 7.762 ( -1.229 0.000 1.832) 2.206 7.762 ( 1.229 0.000 1.832) 2.206 8.094 ( -0.332 0.000 -0.901) 0.960 8.094 ( 0.332 0.000 -0.901) 0.960 8.094 ( -0.332 0.000 0.901) 0.960 8.094 ( 0.332 0.000 0.901) 0.960 8.137 ( -1.762 0.000 -2.189) 2.810 8.137 ( 1.762 0.000 -2.189) 2.810 8.137 ( -1.762 0.000 2.189) 2.810 8.137 ( 1.762 0.000 2.189) 2.810 8.627 ( -0.648 0.000 -0.432) 0.779 8.627 ( 0.648 0.000 -0.432) 0.779 8.627 ( -0.648 0.000 0.432) 0.779 8.627 ( 0.648 0.000 0.432) 0.779 8.740 ( -1.806 0.000 -0.881) 2.010 8.740 ( 1.806 0.000 -0.881) 2.010 8.740 ( -1.806 0.000 0.881) 2.010 8.740 ( 1.806 0.000 0.881) 2.010 ======================= Grid point 60 (22/27) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.000 0.290 -4.363) 4.372 0.360 ( 0.000 0.290 4.363) 4.372 0.374 ( 0.000 0.371 -3.214) 3.235 0.374 ( 0.000 0.371 3.214) 3.235 0.487 ( 0.000 2.000 -1.311) 2.392 0.487 ( 0.000 2.000 1.311) 2.392 0.513 ( 0.000 -0.030 -2.497) 2.497 0.513 ( 0.000 -0.030 2.497) 2.497 0.562 ( 0.000 5.272 -1.814) 5.576 0.562 ( 0.000 5.272 1.814) 5.576 0.593 ( 0.000 0.861 -1.215) 1.490 0.593 ( 0.000 0.861 1.215) 1.490 0.638 ( 0.000 -0.307 -2.053) 2.075 0.638 ( 0.000 -0.307 2.053) 2.075 0.643 ( 0.000 -0.737 -2.157) 2.279 0.643 ( 0.000 -0.737 2.157) 2.279 0.697 ( 0.000 0.013 -1.511) 1.511 0.697 ( 0.000 0.013 1.511) 1.511 0.700 ( 0.000 -0.249 -1.938) 1.954 0.700 ( 0.000 -0.249 1.938) 1.954 0.746 ( 0.000 -0.668 -1.114) 1.299 0.746 ( 0.000 -0.668 1.114) 1.299 0.777 ( 0.000 1.268 -0.461) 1.350 0.777 ( 0.000 1.268 0.461) 1.350 0.840 ( 0.000 1.939 -6.180) 6.477 0.840 ( 0.000 1.939 6.180) 6.477 0.850 ( 0.000 -0.265 -1.216) 1.244 0.850 ( 0.000 -0.265 1.216) 1.244 0.859 ( 0.000 -2.374 -1.246) 2.682 0.859 ( 0.000 -2.374 1.246) 2.682 0.929 ( 0.000 0.646 -0.839) 1.058 0.929 ( 0.000 0.646 0.839) 1.058 0.950 ( 0.000 -2.447 -0.771) 2.566 0.950 ( 0.000 -2.447 0.771) 2.566 0.969 ( 0.000 2.088 -7.389) 7.679 0.969 ( 0.000 2.088 7.389) 7.679 1.012 ( 0.000 -1.945 -0.936) 2.158 1.012 ( 0.000 -1.945 0.936) 2.158 1.049 ( 0.000 0.055 -2.204) 2.205 1.049 ( 0.000 0.055 2.204) 2.205 1.079 ( 0.000 -1.524 -2.725) 3.123 1.079 ( 0.000 -1.524 2.725) 3.123 1.162 ( 0.000 1.177 -1.534) 1.934 1.162 ( 0.000 1.177 1.534) 1.934 1.237 ( 0.000 2.143 -2.212) 3.080 1.237 ( 0.000 2.143 2.212) 3.080 1.248 ( 0.000 1.319 -2.221) 2.583 1.248 ( 0.000 1.319 2.221) 2.583 1.270 ( 0.000 3.235 -0.080) 3.236 1.270 ( 0.000 3.235 0.080) 3.236 1.355 ( 0.000 1.589 -5.457) 5.684 1.355 ( 0.000 1.589 5.457) 5.684 1.375 ( 0.000 -4.959 -3.097) 5.847 1.375 ( 0.000 -4.959 3.097) 5.847 1.386 ( 0.000 0.804 -1.318) 1.543 1.386 ( 0.000 0.804 1.318) 1.543 1.457 ( 0.000 -2.774 -2.804) 3.945 1.457 ( 0.000 -2.774 2.804) 3.945 1.473 ( 0.000 -0.899 -2.455) 2.615 1.473 ( 0.000 -0.899 2.455) 2.615 1.541 ( 0.000 -0.329 -1.590) 1.623 1.541 ( 0.000 -0.329 1.590) 1.623 1.561 ( 0.000 -1.236 -2.314) 2.624 1.561 ( 0.000 -1.236 2.314) 2.624 1.673 ( 0.000 1.611 -0.471) 1.678 1.673 ( 0.000 1.611 0.471) 1.678 1.715 ( 0.000 -1.050 -1.409) 1.757 1.715 ( 0.000 -1.050 1.409) 1.757 1.738 ( 0.000 0.731 -1.306) 1.496 1.738 ( 0.000 0.731 1.306) 1.496 1.811 ( 0.000 -1.382 -1.220) 1.843 1.811 ( 0.000 -1.382 1.220) 1.843 1.821 ( 0.000 0.982 -1.829) 2.076 1.821 ( 0.000 0.982 1.829) 2.076 1.884 ( 0.000 -1.703 -0.244) 1.720 1.884 ( 0.000 -1.703 0.244) 1.720 1.918 ( 0.000 2.389 -1.617) 2.885 1.918 ( 0.000 2.389 1.617) 2.885 2.018 ( 0.000 -1.470 -2.878) 3.231 2.018 ( 0.000 -1.470 2.878) 3.231 2.140 ( 0.000 2.686 -3.102) 4.104 2.140 ( 0.000 2.686 3.102) 4.104 2.231 ( 0.000 -1.125 -1.057) 1.544 2.231 ( 0.000 -1.125 1.057) 1.544 2.284 ( 0.000 1.663 -1.332) 2.131 2.284 ( 0.000 1.663 1.332) 2.131 2.350 ( 0.000 -0.883 -1.386) 1.644 2.350 ( 0.000 -0.883 1.386) 1.644 2.577 ( 0.000 0.649 -1.743) 1.860 2.577 ( 0.000 0.649 1.743) 1.860 2.591 ( 0.000 0.031 -1.957) 1.957 2.591 ( 0.000 0.031 1.957) 1.957 2.824 ( 0.000 1.223 -1.111) 1.652 2.824 ( 0.000 1.223 1.111) 1.652 2.877 ( 0.000 -0.467 -2.827) 2.866 2.877 ( 0.000 -0.467 2.827) 2.866 2.945 ( 0.000 1.101 -4.335) 4.472 2.945 ( 0.000 1.101 4.335) 4.472 2.975 ( 0.000 1.040 -3.670) 3.814 2.975 ( 0.000 1.040 3.670) 3.814 3.185 ( 0.000 2.277 -1.097) 2.528 3.185 ( 0.000 2.277 1.097) 2.528 3.258 ( 0.000 0.462 -1.981) 2.035 3.258 ( 0.000 0.462 1.981) 2.035 3.321 ( 0.000 2.067 -1.183) 2.382 3.321 ( 0.000 2.067 1.183) 2.382 3.420 ( 0.000 -4.229 -2.103) 4.723 3.420 ( 0.000 -4.229 2.103) 4.723 3.522 ( 0.000 0.337 -2.754) 2.775 3.522 ( 0.000 0.337 2.754) 2.775 3.575 ( 0.000 -0.355 -0.766) 0.844 3.575 ( 0.000 -0.355 0.766) 0.844 3.661 ( 0.000 0.615 -2.397) 2.475 3.661 ( 0.000 0.615 2.397) 2.475 3.690 ( 0.000 -0.194 -0.818) 0.841 3.690 ( 0.000 -0.194 0.818) 0.841 3.768 ( 0.000 1.839 -3.734) 4.162 3.768 ( 0.000 1.839 3.734) 4.162 3.893 ( 0.000 -3.007 -1.349) 3.296 3.893 ( 0.000 -3.007 1.349) 3.296 3.943 ( 0.000 1.427 -5.822) 5.994 3.943 ( 0.000 1.427 5.822) 5.994 4.014 ( 0.000 -0.931 -2.300) 2.481 4.014 ( 0.000 -0.931 2.300) 2.481 4.115 ( 0.000 0.609 -2.978) 3.039 4.115 ( 0.000 0.609 2.978) 3.039 4.242 ( 0.000 -4.813 -2.090) 5.247 4.242 ( 0.000 -4.813 2.090) 5.247 4.510 ( 0.000 -0.584 -0.751) 0.952 4.510 ( 0.000 -0.584 0.751) 0.952 4.529 ( 0.000 -1.274 -2.232) 2.570 4.529 ( 0.000 -1.274 2.232) 2.570 4.553 ( 0.000 -1.230 -1.947) 2.303 4.553 ( 0.000 -1.230 1.947) 2.303 4.563 ( 0.000 -2.696 -1.748) 3.213 4.563 ( 0.000 -2.696 1.748) 3.213 4.648 ( 0.000 -0.303 -1.393) 1.426 4.648 ( 0.000 -0.303 1.393) 1.426 4.666 ( 0.000 -1.486 -1.318) 1.986 4.666 ( 0.000 -1.486 1.318) 1.986 4.695 ( 0.000 0.334 -1.490) 1.527 4.695 ( 0.000 0.334 1.490) 1.527 4.732 ( 0.000 -1.291 -0.799) 1.518 4.732 ( 0.000 -1.291 0.799) 1.518 4.786 ( 0.000 0.086 -5.709) 5.709 4.786 ( 0.000 0.086 5.709) 5.709 4.809 ( 0.000 -0.909 -3.697) 3.807 4.809 ( 0.000 -0.909 3.697) 3.807 4.924 ( 0.000 0.967 -1.501) 1.786 4.924 ( 0.000 0.967 1.501) 1.786 4.960 ( 0.000 -0.644 -2.081) 2.178 4.960 ( 0.000 -0.644 2.081) 2.178 5.022 ( 0.000 1.127 -2.818) 3.035 5.022 ( 0.000 1.127 2.818) 3.035 5.040 ( 0.000 0.294 -3.184) 3.197 5.040 ( 0.000 0.294 3.184) 3.197 5.044 ( 0.000 4.852 -1.142) 4.985 5.044 ( 0.000 4.852 1.142) 4.985 5.074 ( 0.000 1.565 -1.830) 2.408 5.074 ( 0.000 1.565 1.830) 2.408 5.089 ( 0.000 1.818 -0.662) 1.935 5.089 ( 0.000 1.818 0.662) 1.935 5.107 ( 0.000 1.789 -1.974) 2.664 5.107 ( 0.000 1.789 1.974) 2.664 5.360 ( 0.000 0.026 -2.274) 2.275 5.360 ( 0.000 0.026 2.274) 2.275 5.362 ( 0.000 -0.124 -4.051) 4.053 5.362 ( 0.000 -0.124 4.051) 4.053 7.709 ( 0.000 0.513 -0.488) 0.708 7.709 ( 0.000 0.513 0.488) 0.708 7.729 ( 0.000 -0.226 -0.908) 0.936 7.729 ( 0.000 -0.226 0.908) 0.936 7.730 ( 0.000 2.483 -1.799) 3.067 7.730 ( 0.000 2.483 1.799) 3.067 7.796 ( 0.000 -0.372 -3.369) 3.389 7.796 ( 0.000 -0.372 3.369) 3.389 8.084 ( 0.000 0.013 -0.441) 0.441 8.084 ( 0.000 0.013 0.441) 0.441 8.093 ( 0.000 -0.318 -1.712) 1.741 8.093 ( 0.000 -0.318 1.712) 1.741 8.120 ( 0.000 1.084 -1.235) 1.644 8.120 ( 0.000 1.084 1.235) 1.644 8.197 ( 0.000 -1.938 -0.233) 1.952 8.197 ( 0.000 -1.938 0.233) 1.952 8.618 ( 0.000 0.343 -1.206) 1.254 8.618 ( 0.000 0.343 1.206) 1.254 8.640 ( 0.000 -0.529 -1.948) 2.019 8.640 ( 0.000 -0.529 1.948) 2.019 8.698 ( 0.000 0.967 -2.812) 2.974 8.698 ( 0.000 0.967 2.812) 2.974 8.770 ( 0.000 -2.156 -1.663) 2.723 8.770 ( 0.000 -2.156 1.663) 2.723 ======================= Grid point 62 (23/27) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 2.141 1.011 -2.716) 3.603 0.376 ( 2.141 1.011 2.716) 3.603 0.427 ( 1.614 0.496 -3.051) 3.487 0.427 ( 1.614 0.496 3.051) 3.487 0.475 ( -0.348 0.850 -1.184) 1.499 0.475 ( -0.348 0.850 1.184) 1.499 0.523 ( -0.061 1.930 -0.476) 1.988 0.523 ( -0.061 1.930 0.476) 1.988 0.552 ( -1.265 0.643 -1.975) 2.432 0.552 ( -1.265 0.643 1.975) 2.432 0.569 ( -0.773 1.361 -0.741) 1.731 0.569 ( -0.773 1.361 0.741) 1.731 0.596 ( -0.507 2.296 -0.729) 2.462 0.596 ( -0.507 2.296 0.729) 2.462 0.659 ( 0.834 -1.342 -1.280) 2.034 0.659 ( 0.834 -1.342 1.280) 2.034 0.708 ( 0.979 -0.042 -0.464) 1.084 0.708 ( 0.979 -0.042 0.464) 1.084 0.737 ( -0.256 1.021 -0.662) 1.244 0.737 ( -0.256 1.021 0.662) 1.244 0.744 ( -0.404 -0.378 -0.693) 0.887 0.744 ( -0.404 -0.378 0.693) 0.887 0.785 ( 1.375 -0.493 -1.489) 2.086 0.785 ( 1.375 -0.493 1.489) 2.086 0.822 ( -1.592 -1.524 -0.538) 2.268 0.822 ( -1.592 -1.524 0.538) 2.268 0.835 ( 0.320 -0.208 -3.961) 3.980 0.835 ( 0.320 -0.208 3.961) 3.980 0.870 ( 1.055 -0.457 -0.610) 1.301 0.870 ( 1.055 -0.457 0.610) 1.301 0.928 ( -0.657 -1.076 -1.159) 1.712 0.928 ( -0.657 -1.076 1.159) 1.712 0.980 ( -0.062 0.000 -4.030) 4.030 0.980 ( -0.062 0.000 4.030) 4.030 0.996 ( 0.651 0.079 -2.226) 2.321 0.996 ( 0.651 0.079 2.226) 2.321 1.007 ( 3.037 0.707 -2.103) 3.761 1.007 ( 3.037 0.707 2.103) 3.761 1.074 ( 1.412 -1.035 -1.015) 2.023 1.074 ( 1.412 -1.035 1.015) 2.023 1.086 ( 1.282 -1.163 -1.014) 2.006 1.086 ( 1.282 -1.163 1.014) 2.006 1.169 ( 0.599 1.385 -1.856) 2.392 1.169 ( 0.599 1.385 1.856) 2.392 1.221 ( -1.166 1.719 -0.749) 2.208 1.221 ( -1.166 1.719 0.749) 2.208 1.241 ( -0.804 2.432 -1.274) 2.861 1.241 ( -0.804 2.432 1.274) 2.861 1.278 ( 0.920 3.382 -0.979) 3.639 1.278 ( 0.920 3.382 0.979) 3.639 1.337 ( -1.223 1.513 -3.461) 3.970 1.337 ( -1.223 1.513 3.461) 3.970 1.368 ( -1.026 -0.541 -2.079) 2.381 1.368 ( -1.026 -0.541 2.079) 2.381 1.379 ( -0.508 -1.891 -2.506) 3.180 1.379 ( -0.508 -1.891 2.506) 3.180 1.460 ( 0.359 -1.778 -0.500) 1.882 1.460 ( 0.359 -1.778 0.500) 1.882 1.480 ( 0.664 -3.091 -1.643) 3.562 1.480 ( 0.664 -3.091 1.643) 3.562 1.534 ( -0.494 -0.328 -0.435) 0.735 1.534 ( -0.494 -0.328 0.435) 0.735 1.561 ( -0.619 -1.390 -2.466) 2.898 1.561 ( -0.619 -1.390 2.466) 2.898 1.670 ( 0.045 1.125 -0.586) 1.269 1.670 ( 0.045 1.125 0.586) 1.269 1.716 ( -0.904 0.051 -0.749) 1.175 1.716 ( -0.904 0.051 0.749) 1.175 1.751 ( 1.498 -0.669 -0.484) 1.710 1.751 ( 1.498 -0.669 0.484) 1.710 1.798 ( -0.249 -1.459 -0.661) 1.620 1.798 ( -0.249 -1.459 0.661) 1.620 1.862 ( 1.037 0.691 -0.326) 1.288 1.862 ( 1.037 0.691 0.326) 1.288 1.895 ( 0.220 0.300 -0.506) 0.628 1.895 ( 0.220 0.300 0.506) 0.628 1.936 ( 3.150 1.763 -1.360) 3.857 1.936 ( 3.150 1.763 1.360) 3.857 2.034 ( 0.743 -1.548 -2.144) 2.747 2.034 ( 0.743 -1.548 2.144) 2.747 2.159 ( 1.240 1.624 -3.151) 3.756 2.159 ( 1.240 1.624 3.151) 3.756 2.209 ( -1.534 -0.069 -0.876) 1.768 2.209 ( -1.534 -0.069 0.876) 1.768 2.294 ( 0.807 0.414 -0.882) 1.265 2.294 ( 0.807 0.414 0.882) 1.265 2.339 ( -0.897 -0.756 -1.085) 1.598 2.339 ( -0.897 -0.756 1.085) 1.598 2.636 ( 5.106 1.092 -2.264) 5.691 2.636 ( 5.106 1.092 2.264) 5.691 2.679 ( 6.520 -0.372 -1.532) 6.708 2.679 ( 6.520 -0.372 1.532) 6.708 2.817 ( -0.990 0.922 -1.545) 2.054 2.817 ( -0.990 0.922 1.545) 2.054 2.866 ( -1.030 -0.334 -3.447) 3.613 2.866 ( -1.030 -0.334 3.447) 3.613 2.935 ( 0.383 2.108 -1.864) 2.840 2.935 ( 0.383 2.108 1.864) 2.840 3.023 ( 3.651 -1.166 -1.951) 4.301 3.023 ( 3.651 -1.166 1.951) 4.301 3.148 ( -4.192 1.487 -1.162) 4.597 3.148 ( -4.192 1.487 1.162) 4.597 3.218 ( -3.128 -1.102 -1.771) 3.759 3.218 ( -3.128 -1.102 1.771) 3.759 3.309 ( -0.379 2.473 -0.813) 2.631 3.309 ( -0.379 2.473 0.813) 2.631 3.384 ( -2.503 1.665 -0.543) 3.055 3.384 ( -2.503 1.665 0.543) 3.055 3.497 ( -0.777 -2.030 -0.648) 2.268 3.497 ( -0.777 -2.030 0.648) 2.268 3.549 ( -2.096 -1.030 -0.919) 2.509 3.549 ( -2.096 -1.030 0.919) 2.509 3.708 ( 3.009 0.233 -1.514) 3.377 3.708 ( 3.009 0.233 1.514) 3.377 3.750 ( 3.901 -0.009 -0.634) 3.952 3.750 ( 3.901 -0.009 0.634) 3.952 3.787 ( 2.274 1.297 -2.414) 3.561 3.787 ( 2.274 1.297 2.414) 3.561 3.887 ( -1.730 -1.231 -1.476) 2.586 3.887 ( -1.730 -1.231 1.476) 2.586 3.923 ( -1.156 -0.629 -4.681) 4.862 3.923 ( -1.156 -0.629 4.681) 4.862 3.961 ( -4.341 -1.443 -1.031) 4.689 3.961 ( -4.341 -1.443 1.031) 4.689 4.136 ( 2.158 1.023 -1.275) 2.707 4.136 ( 2.158 1.023 1.275) 2.707 4.228 ( -1.318 -3.021 -1.548) 3.641 4.228 ( -1.318 -3.021 1.548) 3.641 4.534 ( 1.433 -0.723 -1.584) 2.256 4.534 ( 1.433 -0.723 1.584) 2.256 4.545 ( 0.991 -1.496 -1.794) 2.537 4.545 ( 0.991 -1.496 1.794) 2.537 4.553 ( 0.548 -1.497 -0.838) 1.801 4.553 ( 0.548 -1.497 0.838) 1.801 4.575 ( 1.719 -2.587 -0.489) 3.144 4.575 ( 1.719 -2.587 0.489) 3.144 4.648 ( -0.296 -0.874 -1.885) 2.098 4.648 ( -0.296 -0.874 1.885) 2.098 4.657 ( -0.603 -1.410 -1.793) 2.360 4.657 ( -0.603 -1.410 1.793) 2.360 4.699 ( 0.012 -0.073 -1.327) 1.329 4.699 ( 0.012 -0.073 1.327) 1.329 4.724 ( -0.900 -0.834 -1.327) 1.807 4.724 ( -0.900 -0.834 1.327) 1.807 4.761 ( -1.838 -0.155 -3.767) 4.194 4.761 ( -1.838 -0.155 3.767) 4.194 4.775 ( -2.523 -0.666 -2.389) 3.538 4.775 ( -2.523 -0.666 2.389) 3.538 4.926 ( 0.468 0.699 -0.576) 1.020 4.926 ( 0.468 0.699 0.576) 1.020 4.953 ( -0.560 -0.647 -1.217) 1.488 4.953 ( -0.560 -0.647 1.217) 1.488 5.026 ( -0.217 3.219 -0.887) 3.346 5.026 ( -0.217 3.219 0.887) 3.346 5.034 ( -0.306 2.564 -1.614) 3.046 5.034 ( -0.306 2.564 1.614) 3.046 5.065 ( 0.898 2.316 -1.326) 2.816 5.065 ( 0.898 2.316 1.326) 2.816 5.084 ( 0.268 1.511 -0.890) 1.775 5.084 ( 0.268 1.511 0.890) 1.775 5.113 ( 2.706 1.127 -2.227) 3.681 5.113 ( 2.706 1.127 2.227) 3.681 5.130 ( 2.260 0.504 -2.205) 3.198 5.130 ( 2.260 0.504 2.205) 3.198 5.340 ( -1.734 0.037 -3.864) 4.235 5.340 ( -1.734 0.037 3.864) 4.235 5.343 ( -1.611 0.031 -2.875) 3.296 5.343 ( -1.611 0.031 2.875) 3.296 7.709 ( 0.078 0.731 -0.444) 0.859 7.709 ( 0.078 0.731 0.444) 0.859 7.724 ( -0.483 2.018 -1.330) 2.464 7.724 ( -0.483 2.018 1.330) 2.464 7.737 ( 0.729 -0.202 -1.093) 1.329 7.737 ( 0.729 -0.202 1.093) 1.329 7.784 ( -0.961 -0.406 -2.879) 3.062 7.784 ( -0.961 -0.406 2.879) 3.062 8.088 ( 0.366 0.129 -0.624) 0.735 8.088 ( 0.366 0.129 0.624) 0.735 8.100 ( 0.526 -0.140 -1.571) 1.663 8.100 ( 0.526 -0.140 1.571) 1.663 8.115 ( -0.282 0.605 -0.998) 1.201 8.115 ( -0.282 0.605 0.998) 1.201 8.171 ( -1.987 -1.358 -1.212) 2.695 8.171 ( -1.987 -1.358 1.212) 2.695 8.620 ( 0.214 0.313 -0.669) 0.770 8.620 ( 0.214 0.313 0.669) 0.770 8.637 ( -0.297 -0.337 -1.496) 1.562 8.637 ( -0.297 -0.337 1.496) 1.562 8.709 ( 0.938 0.511 -1.710) 2.016 8.709 ( 0.938 0.511 1.710) 2.016 8.759 ( -0.926 -1.547 -0.666) 1.922 8.759 ( -0.926 -1.547 0.666) 1.922 ======================= Grid point 64 (24/27) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -1.016 0.118 -1.319) 1.669 0.415 ( 0.269 0.118 -1.278) 1.311 0.415 ( -0.269 0.118 1.278) 1.311 0.415 ( 1.016 0.118 1.319) 1.669 0.500 ( -1.782 1.275 -0.534) 2.256 0.500 ( -1.064 1.275 -0.241) 1.678 0.500 ( 1.064 1.275 0.241) 1.678 0.500 ( 1.782 1.275 0.534) 2.256 0.545 ( -0.701 2.747 -2.255) 3.622 0.545 ( 0.627 2.747 -2.252) 3.607 0.545 ( -0.627 2.747 2.252) 3.607 0.545 ( 0.701 2.747 2.255) 3.622 0.640 ( -2.515 0.317 -0.726) 2.637 0.640 ( -1.423 0.317 -0.221) 1.475 0.640 ( 1.423 0.317 0.221) 1.475 0.640 ( 2.515 0.317 0.726) 2.637 0.724 ( -0.438 0.644 -0.463) 0.906 0.724 ( 0.262 0.644 -0.448) 0.827 0.724 ( -0.262 0.644 0.448) 0.827 0.724 ( 0.438 0.644 0.463) 0.906 0.761 ( -2.435 -1.948 -0.730) 3.202 0.761 ( -1.249 -1.948 0.217) 2.324 0.761 ( 1.249 -1.948 -0.217) 2.324 0.761 ( 2.435 -1.948 0.730) 3.203 0.832 ( -1.147 -1.449 -1.397) 2.317 0.832 ( 1.142 -1.449 -1.397) 2.314 0.832 ( -1.142 -1.449 1.397) 2.314 0.832 ( 1.147 -1.449 1.397) 2.317 0.902 ( -1.408 -0.406 -1.569) 2.147 0.902 ( 1.310 -0.406 -1.560) 2.077 0.902 ( -1.310 -0.406 1.560) 2.077 0.902 ( 1.408 -0.406 1.569) 2.147 0.987 ( -1.020 0.100 -2.140) 2.373 0.987 ( 1.018 0.100 -2.140) 2.372 0.987 ( -1.018 0.100 2.140) 2.372 0.987 ( 1.020 0.100 2.140) 2.373 1.066 ( -1.544 -1.576 -0.826) 2.356 1.066 ( 1.367 -1.576 -0.790) 2.231 1.066 ( -1.367 -1.576 0.790) 2.231 1.066 ( 1.544 -1.576 0.826) 2.356 1.156 ( -2.761 1.074 -2.354) 3.784 1.156 ( 1.723 1.074 -2.242) 3.024 1.156 ( -1.723 1.074 2.242) 3.024 1.156 ( 2.761 1.074 2.354) 3.784 1.213 ( -1.048 3.024 -1.382) 3.486 1.213 ( 0.487 3.024 -1.347) 3.346 1.213 ( -0.487 3.024 1.347) 3.346 1.213 ( 1.048 3.024 1.382) 3.486 1.310 ( -1.239 2.802 -2.752) 4.119 1.310 ( 0.943 2.802 -2.739) 4.030 1.310 ( -0.943 2.802 2.739) 4.030 1.310 ( 1.239 2.802 2.752) 4.119 1.357 ( -0.709 -0.871 -3.780) 3.943 1.357 ( 0.692 -0.871 -3.779) 3.940 1.357 ( -0.692 -0.871 3.779) 3.940 1.357 ( 0.709 -0.871 3.780) 3.943 1.479 ( -0.884 -2.553 -1.508) 3.094 1.479 ( 0.759 -2.553 -1.500) 3.057 1.479 ( -0.759 -2.553 1.500) 3.057 1.479 ( 0.884 -2.553 1.508) 3.094 1.537 ( -1.065 -1.233 -2.245) 2.774 1.537 ( 1.062 -1.233 -2.245) 2.773 1.537 ( -1.062 -1.233 2.245) 2.773 1.537 ( 1.065 -1.233 2.245) 2.774 1.685 ( -1.257 0.384 -0.798) 1.538 1.685 ( 0.788 0.384 -0.729) 1.140 1.685 ( -0.788 0.384 0.729) 1.140 1.685 ( 1.257 0.384 0.798) 1.538 1.785 ( -1.172 -1.599 -0.810) 2.142 1.785 ( 0.799 -1.599 -0.758) 1.942 1.785 ( -0.799 -1.599 0.758) 1.942 1.785 ( 1.172 -1.599 0.810) 2.142 1.881 ( -0.909 1.780 -1.291) 2.379 1.881 ( 0.817 1.780 -1.284) 2.342 1.881 ( -0.817 1.780 1.284) 2.342 1.881 ( 0.909 1.780 1.291) 2.379 2.015 ( -2.706 -0.501 -0.652) 2.828 2.015 ( -2.570 -0.501 0.588) 2.684 2.015 ( 2.570 -0.501 -0.588) 2.684 2.015 ( 2.706 -0.501 0.652) 2.828 2.181 ( -0.925 0.644 -2.459) 2.705 2.181 ( 0.916 0.644 -2.459) 2.701 2.181 ( -0.916 0.644 2.459) 2.701 2.181 ( 0.925 0.644 2.459) 2.705 2.316 ( -0.905 -0.397 -1.052) 1.443 2.316 ( 0.465 -0.397 -1.019) 1.188 2.316 ( -0.465 -0.397 1.019) 1.188 2.316 ( 0.905 -0.397 1.052) 1.443 2.749 ( -3.602 1.905 -2.298) 4.677 2.749 ( 3.503 1.905 -2.281) 4.594 2.749 ( -3.503 1.905 2.281) 4.594 2.749 ( 3.602 1.905 2.298) 4.677 2.819 ( -3.440 -0.681 -2.297) 4.192 2.819 ( 3.357 -0.681 -2.283) 4.117 2.819 ( -3.357 -0.681 2.283) 4.117 2.819 ( 3.440 -0.681 2.297) 4.192 3.004 ( -5.972 0.939 -1.503) 6.230 3.004 ( -4.748 0.939 0.895) 4.922 3.004 ( 4.748 0.939 -0.895) 4.922 3.004 ( 5.972 0.939 1.503) 6.230 3.132 ( -4.573 -2.527 -2.246) 5.687 3.132 ( 3.918 -2.527 -2.104) 5.115 3.132 ( -3.918 -2.527 2.104) 5.115 3.132 ( 4.573 -2.527 2.246) 5.687 3.330 ( -1.824 4.016 -1.785) 4.758 3.330 ( 0.913 4.016 -1.706) 4.457 3.330 ( -0.913 4.016 1.706) 4.457 3.330 ( 1.824 4.016 1.785) 4.758 3.506 ( -0.860 -1.766 -1.274) 2.341 3.506 ( -0.100 -1.766 -1.242) 2.161 3.506 ( 0.100 -1.766 1.242) 2.161 3.506 ( 0.860 -1.766 1.274) 2.341 3.781 ( -2.444 0.280 -3.198) 4.035 3.781 ( 0.776 0.280 -3.103) 3.211 3.781 ( -0.776 0.280 3.103) 3.211 3.781 ( 2.444 0.280 3.198) 4.035 3.836 ( -3.884 -0.840 -1.488) 4.243 3.836 ( -0.732 -0.840 -0.773) 1.356 3.836 ( 0.732 -0.840 0.773) 1.356 3.836 ( 3.884 -0.840 1.488) 4.243 3.899 ( -2.557 -0.659 -0.996) 2.822 3.899 ( -0.499 -0.659 -0.542) 0.989 3.899 ( 0.499 -0.659 0.542) 0.989 3.899 ( 2.557 -0.659 0.996) 2.822 4.188 ( -2.302 -0.648 -1.489) 2.818 4.188 ( 2.243 -0.648 -1.479) 2.764 4.188 ( -2.243 -0.648 1.479) 2.764 4.188 ( 2.302 -0.648 1.489) 2.818 4.546 ( -0.145 -1.672 -1.756) 2.429 4.546 ( 0.141 -1.672 -1.756) 2.429 4.546 ( -0.141 -1.672 1.756) 2.429 4.546 ( 0.145 -1.672 1.756) 2.429 4.604 ( -1.487 -1.383 -0.984) 2.257 4.604 ( -0.922 -1.383 -0.904) 1.892 4.604 ( 0.922 -1.383 0.904) 1.892 4.604 ( 1.487 -1.383 0.984) 2.257 4.642 ( -1.887 -1.503 -1.690) 2.945 4.642 ( 1.887 -1.503 -1.690) 2.945 4.642 ( -1.887 -1.503 1.690) 2.945 4.642 ( 1.887 -1.503 1.690) 2.945 4.692 ( -0.799 -0.651 -0.659) 1.223 4.692 ( 0.440 -0.651 -0.620) 1.001 4.692 ( -0.440 -0.651 0.620) 1.001 4.692 ( 0.799 -0.651 0.659) 1.223 4.741 ( -0.164 -0.208 -0.425) 0.501 4.741 ( 0.113 -0.208 -0.424) 0.485 4.741 ( -0.113 -0.208 0.424) 0.485 4.741 ( 0.164 -0.208 0.425) 0.501 4.941 ( -0.473 -0.050 -0.450) 0.655 4.941 ( -0.025 -0.050 -0.422) 0.425 4.941 ( 0.025 -0.050 0.422) 0.425 4.941 ( 0.473 -0.050 0.450) 0.655 5.025 ( -0.283 2.974 -1.183) 3.213 5.025 ( 0.278 2.974 -1.183) 3.213 5.025 ( -0.278 2.974 1.183) 3.213 5.025 ( 0.283 2.974 1.183) 3.213 5.080 ( -0.381 2.280 -0.579) 2.383 5.080 ( 0.269 2.280 -0.572) 2.366 5.080 ( -0.269 2.280 0.572) 2.366 5.080 ( 0.381 2.280 0.579) 2.383 5.165 ( -0.467 0.098 -0.339) 0.585 5.165 ( 0.320 0.098 -0.320) 0.463 5.165 ( -0.320 0.098 0.320) 0.463 5.165 ( 0.467 0.098 0.339) 0.585 5.312 ( -0.170 0.191 -0.719) 0.763 5.312 ( 0.159 0.191 -0.718) 0.760 5.312 ( -0.159 0.191 0.718) 0.760 5.312 ( 0.170 0.191 0.719) 0.763 7.714 ( -0.321 1.323 -0.851) 1.606 7.714 ( 0.297 1.323 -0.850) 1.600 7.714 ( -0.297 1.323 0.850) 1.600 7.714 ( 0.321 1.323 0.851) 1.606 7.759 ( -1.196 -0.383 -1.896) 2.274 7.759 ( 1.181 -0.383 -1.895) 2.266 7.759 ( -1.181 -0.383 1.895) 2.266 7.759 ( 1.196 -0.383 1.896) 2.274 8.099 ( -0.498 0.463 -0.987) 1.199 8.099 ( 0.467 0.463 -0.986) 1.185 8.099 ( -0.467 0.463 0.986) 1.185 8.099 ( 0.498 0.463 0.987) 1.199 8.129 ( -1.529 -0.699 -1.966) 2.587 8.129 ( 1.524 -0.699 -1.966) 2.584 8.129 ( -1.524 -0.699 1.966) 2.584 8.129 ( 1.529 -0.699 1.966) 2.587 8.628 ( -0.472 0.063 -0.299) 0.562 8.628 ( 0.430 0.063 -0.292) 0.524 8.628 ( -0.430 0.063 0.292) 0.524 8.628 ( 0.472 0.063 0.299) 0.562 8.734 ( -1.257 -0.462 -0.611) 1.472 8.734 ( 1.248 -0.462 -0.609) 1.464 8.734 ( -1.248 -0.462 0.609) 1.464 8.734 ( 1.257 -0.462 0.611) 1.472 ======================= Grid point 70 (25/27) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 0.000 -0.445 -2.828) 2.863 0.369 ( 0.000 0.445 -2.828) 2.863 0.369 ( 0.000 -0.445 2.828) 2.863 0.369 ( 0.000 0.445 2.828) 2.863 0.510 ( 0.000 -0.200 -2.126) 2.135 0.510 ( 0.000 0.200 -2.126) 2.135 0.510 ( 0.000 -0.200 2.126) 2.135 0.510 ( 0.000 0.200 2.126) 2.135 0.598 ( 0.000 -0.383 -1.136) 1.199 0.598 ( 0.000 0.383 -1.136) 1.199 0.598 ( 0.000 -0.383 1.136) 1.199 0.598 ( 0.000 0.383 1.136) 1.199 0.649 ( 0.000 -0.799 -1.499) 1.699 0.649 ( 0.000 0.799 -1.499) 1.699 0.649 ( 0.000 -0.799 1.499) 1.699 0.649 ( 0.000 0.799 1.499) 1.699 0.701 ( 0.000 -0.462 -3.037) 3.072 0.701 ( 0.000 0.462 -3.037) 3.072 0.701 ( 0.000 -0.462 3.037) 3.072 0.701 ( 0.000 0.462 3.037) 3.072 0.783 ( 0.000 -4.301 -0.892) 4.393 0.783 ( 0.000 -4.301 0.892) 4.393 0.783 ( 0.000 4.301 -0.892) 4.393 0.783 ( 0.000 4.301 0.892) 4.393 0.813 ( 0.000 -1.625 -1.762) 2.397 0.813 ( 0.000 1.625 -1.762) 2.397 0.813 ( 0.000 -1.625 1.762) 2.397 0.813 ( 0.000 1.625 1.762) 2.397 0.890 ( 0.000 -2.623 -0.372) 2.649 0.890 ( 0.000 -2.623 0.372) 2.649 0.890 ( 0.000 2.623 -0.372) 2.649 0.890 ( 0.000 2.623 0.372) 2.649 0.963 ( 0.000 -2.417 -1.516) 2.853 0.963 ( 0.000 -2.417 1.516) 2.853 0.963 ( 0.000 2.417 -1.516) 2.853 0.963 ( 0.000 2.417 1.516) 2.853 1.048 ( 0.000 -2.137 -2.630) 3.389 1.048 ( 0.000 2.137 -2.630) 3.389 1.048 ( 0.000 -2.137 2.630) 3.389 1.048 ( 0.000 2.137 2.630) 3.389 1.107 ( 0.000 -5.732 -2.422) 6.223 1.107 ( 0.000 -5.732 2.422) 6.223 1.107 ( 0.000 5.732 -2.422) 6.223 1.107 ( 0.000 5.732 2.422) 6.223 1.267 ( 0.000 -0.892 -0.403) 0.979 1.267 ( 0.000 -0.892 0.403) 0.979 1.267 ( 0.000 0.892 -0.403) 0.979 1.267 ( 0.000 0.892 0.403) 0.979 1.311 ( 0.000 -0.411 -0.753) 0.858 1.311 ( 0.000 0.411 -0.753) 0.858 1.311 ( 0.000 -0.411 0.753) 0.858 1.311 ( 0.000 0.411 0.753) 0.858 1.385 ( 0.000 -0.998 -3.094) 3.251 1.385 ( 0.000 0.998 -3.094) 3.251 1.385 ( 0.000 -0.998 3.094) 3.251 1.385 ( 0.000 0.998 3.094) 3.251 1.439 ( 0.000 -1.380 -2.131) 2.539 1.439 ( 0.000 1.380 -2.131) 2.539 1.439 ( 0.000 -1.380 2.131) 2.539 1.439 ( 0.000 1.380 2.131) 2.539 1.541 ( 0.000 -0.525 -2.226) 2.287 1.541 ( 0.000 0.525 -2.226) 2.287 1.541 ( 0.000 -0.525 2.226) 2.287 1.541 ( 0.000 0.525 2.226) 2.287 1.694 ( 0.000 -0.796 -2.054) 2.203 1.694 ( 0.000 0.796 -2.054) 2.203 1.694 ( 0.000 -0.796 2.054) 2.203 1.694 ( 0.000 0.796 2.054) 2.203 1.772 ( 0.000 -2.186 -1.039) 2.420 1.772 ( 0.000 -2.186 1.039) 2.420 1.772 ( 0.000 2.186 -1.039) 2.420 1.772 ( 0.000 2.186 1.039) 2.420 1.846 ( 0.000 -1.622 -0.834) 1.824 1.846 ( 0.000 -1.622 0.834) 1.824 1.846 ( 0.000 1.622 -0.834) 1.824 1.846 ( 0.000 1.622 0.834) 1.824 1.975 ( 0.000 -2.614 -2.551) 3.652 1.975 ( 0.000 2.614 -2.551) 3.652 1.975 ( 0.000 -2.614 2.551) 3.652 1.975 ( 0.000 2.614 2.551) 3.652 2.196 ( 0.000 -2.342 -2.835) 3.678 2.196 ( 0.000 2.342 -2.835) 3.678 2.196 ( 0.000 -2.342 2.835) 3.678 2.196 ( 0.000 2.342 2.835) 3.678 2.322 ( 0.000 -1.770 -1.617) 2.397 2.322 ( 0.000 1.770 -1.617) 2.397 2.322 ( 0.000 -1.770 1.617) 2.397 2.322 ( 0.000 1.770 1.617) 2.397 2.589 ( 0.000 -0.367 -1.834) 1.871 2.589 ( 0.000 0.367 -1.834) 1.871 2.589 ( 0.000 -0.367 1.834) 1.871 2.589 ( 0.000 0.367 1.834) 1.871 2.855 ( 0.000 -1.543 -1.510) 2.159 2.855 ( 0.000 1.543 -1.510) 2.159 2.855 ( 0.000 -1.543 1.510) 2.159 2.855 ( 0.000 1.543 1.510) 2.159 2.972 ( 0.000 -1.111 -3.615) 3.782 2.972 ( 0.000 1.111 -3.615) 3.782 2.972 ( 0.000 -1.111 3.615) 3.782 2.972 ( 0.000 1.111 3.615) 3.782 3.242 ( 0.000 -2.511 -1.312) 2.833 3.242 ( 0.000 -2.511 1.312) 2.833 3.242 ( 0.000 2.511 -1.312) 2.833 3.242 ( 0.000 2.511 1.312) 2.833 3.354 ( 0.000 -1.554 -0.835) 1.764 3.354 ( 0.000 -1.554 0.835) 1.764 3.354 ( 0.000 1.554 -0.835) 1.764 3.354 ( 0.000 1.554 0.835) 1.764 3.550 ( 0.000 -1.876 -1.879) 2.655 3.550 ( 0.000 1.876 -1.879) 2.655 3.550 ( 0.000 -1.876 1.879) 2.655 3.550 ( 0.000 1.876 1.879) 2.655 3.678 ( 0.000 -0.863 -1.497) 1.728 3.678 ( 0.000 0.863 -1.497) 1.728 3.678 ( 0.000 -0.863 1.497) 1.728 3.678 ( 0.000 0.863 1.497) 1.728 3.822 ( 0.000 -3.358 -2.616) 4.257 3.822 ( 0.000 3.358 -2.616) 4.257 3.822 ( 0.000 -3.358 2.616) 4.257 3.822 ( 0.000 3.358 2.616) 4.257 3.981 ( 0.000 -2.003 -4.478) 4.906 3.981 ( 0.000 2.003 -4.478) 4.906 3.981 ( 0.000 -2.003 4.478) 4.906 3.981 ( 0.000 2.003 4.478) 4.906 4.153 ( 0.000 -3.237 -3.624) 4.859 4.153 ( 0.000 3.237 -3.624) 4.859 4.153 ( 0.000 -3.237 3.624) 4.859 4.153 ( 0.000 3.237 3.624) 4.859 4.506 ( 0.000 -0.517 -1.407) 1.499 4.506 ( 0.000 0.517 -1.407) 1.499 4.506 ( 0.000 -0.517 1.407) 1.499 4.506 ( 0.000 0.517 1.407) 1.499 4.537 ( 0.000 -0.017 -1.770) 1.770 4.537 ( 0.000 0.017 -1.770) 1.770 4.537 ( 0.000 -0.017 1.770) 1.770 4.537 ( 0.000 0.017 1.770) 1.770 4.647 ( 0.000 -0.299 -0.871) 0.921 4.647 ( 0.000 0.299 -0.871) 0.921 4.647 ( 0.000 -0.299 0.871) 0.921 4.647 ( 0.000 0.299 0.871) 0.921 4.710 ( 0.000 -0.906 -1.373) 1.645 4.710 ( 0.000 0.906 -1.373) 1.645 4.710 ( 0.000 -0.906 1.373) 1.645 4.710 ( 0.000 0.906 1.373) 1.645 4.792 ( 0.000 -0.599 -4.766) 4.803 4.792 ( 0.000 0.599 -4.766) 4.803 4.792 ( 0.000 -0.599 4.766) 4.803 4.792 ( 0.000 0.599 4.766) 4.803 4.942 ( 0.000 -0.923 -2.205) 2.390 4.942 ( 0.000 0.923 -2.205) 2.390 4.942 ( 0.000 -0.923 2.205) 2.390 4.942 ( 0.000 0.923 2.205) 2.390 5.037 ( 0.000 -0.436 -3.666) 3.692 5.037 ( 0.000 0.436 -3.666) 3.692 5.037 ( 0.000 -0.436 3.666) 3.692 5.037 ( 0.000 0.436 3.666) 3.692 5.095 ( 0.000 -0.198 -1.558) 1.570 5.095 ( 0.000 0.198 -1.558) 1.570 5.095 ( 0.000 -0.198 1.558) 1.570 5.095 ( 0.000 0.198 1.558) 1.570 5.124 ( 0.000 -0.662 -2.079) 2.182 5.124 ( 0.000 0.662 -2.079) 2.182 5.124 ( 0.000 -0.662 2.079) 2.182 5.124 ( 0.000 0.662 2.079) 2.182 5.361 ( 0.000 -0.038 -3.195) 3.195 5.361 ( 0.000 0.038 -3.195) 3.195 5.361 ( 0.000 -0.038 3.195) 3.195 5.361 ( 0.000 0.038 3.195) 3.195 7.720 ( 0.000 -0.543 -0.767) 0.939 7.720 ( 0.000 0.543 -0.767) 0.939 7.720 ( 0.000 -0.543 0.767) 0.939 7.720 ( 0.000 0.543 0.767) 0.939 7.776 ( 0.000 -1.631 -3.291) 3.673 7.776 ( 0.000 1.631 -3.291) 3.673 7.776 ( 0.000 -1.631 3.291) 3.673 7.776 ( 0.000 1.631 3.291) 3.673 8.087 ( 0.000 -0.267 -1.123) 1.154 8.087 ( 0.000 0.267 -1.123) 1.154 8.087 ( 0.000 -0.267 1.123) 1.154 8.087 ( 0.000 0.267 1.123) 1.154 8.153 ( 0.000 -2.052 -0.876) 2.231 8.153 ( 0.000 -2.052 0.876) 2.231 8.153 ( 0.000 2.052 -0.876) 2.231 8.153 ( 0.000 2.052 0.876) 2.231 8.628 ( 0.000 -0.571 -1.557) 1.659 8.628 ( 0.000 0.571 -1.557) 1.659 8.628 ( 0.000 -0.571 1.557) 1.659 8.628 ( 0.000 0.571 1.557) 1.659 8.726 ( 0.000 -1.821 -2.629) 3.198 8.726 ( 0.000 1.821 -2.629) 3.198 8.726 ( 0.000 -1.821 2.629) 3.198 8.726 ( 0.000 1.821 2.629) 3.198 ======================= Grid point 74 (26/27) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 1.950 -1.812 -2.575) 3.703 0.409 ( 1.950 1.532 -2.493) 3.516 0.409 ( 1.950 -1.532 2.493) 3.516 0.409 ( 1.950 1.812 2.575) 3.703 0.493 ( -0.633 -1.450 -1.390) 2.106 0.493 ( -0.633 -0.358 -1.027) 1.258 0.493 ( -0.633 0.358 1.027) 1.258 0.493 ( -0.633 1.450 1.390) 2.106 0.593 ( -0.063 -1.464 -1.168) 1.874 0.593 ( -0.063 1.419 -1.143) 1.823 0.593 ( -0.063 -1.419 1.143) 1.823 0.593 ( -0.063 1.464 1.168) 1.874 0.641 ( 0.226 -0.378 -1.150) 1.232 0.641 ( 0.226 0.288 -1.139) 1.196 0.641 ( 0.226 -0.288 1.139) 1.196 0.641 ( 0.226 0.378 1.150) 1.232 0.714 ( -0.041 -0.760 -1.306) 1.512 0.714 ( -0.041 -0.053 -1.204) 1.206 0.714 ( -0.041 0.053 1.204) 1.206 0.714 ( -0.041 0.760 1.306) 1.512 0.755 ( -2.148 -2.587 -1.006) 3.510 0.755 ( -2.148 -2.113 -0.146) 3.017 0.755 ( -2.148 2.113 0.146) 3.017 0.755 ( -2.148 2.587 1.006) 3.510 0.829 ( 1.786 -2.498 -1.396) 3.373 0.829 ( 1.786 -1.363 -0.040) 2.247 0.829 ( 1.786 1.363 0.040) 2.247 0.829 ( 1.786 2.498 1.396) 3.373 0.894 ( -0.308 -2.224 -1.487) 2.693 0.894 ( -0.308 -0.445 -0.315) 0.626 0.894 ( -0.308 0.445 0.315) 0.626 0.894 ( -0.308 2.224 1.487) 2.693 0.978 ( 0.804 -0.448 -2.033) 2.232 0.978 ( 0.804 0.156 -2.014) 2.174 0.978 ( 0.804 -0.156 2.014) 2.174 0.978 ( 0.804 0.448 2.033) 2.232 1.047 ( 0.047 -1.178 -1.991) 2.314 1.047 ( 0.047 0.704 -1.889) 2.017 1.047 ( 0.047 -0.704 1.889) 2.017 1.047 ( 0.047 1.178 1.991) 2.314 1.133 ( 2.404 -4.213 -2.716) 5.559 1.133 ( 2.404 -1.085 -0.087) 2.638 1.133 ( 2.404 1.085 0.087) 2.638 1.133 ( 2.404 4.213 2.716) 5.559 1.258 ( -0.572 -1.153 -0.496) 1.379 1.258 ( -0.572 -1.128 0.470) 1.349 1.258 ( -0.572 1.128 -0.470) 1.349 1.258 ( -0.572 1.153 0.496) 1.379 1.329 ( 0.925 -1.342 -0.892) 1.858 1.329 ( 0.925 -0.846 -0.560) 1.373 1.329 ( 0.925 0.846 0.560) 1.373 1.329 ( 0.925 1.342 0.892) 1.858 1.370 ( -1.037 -0.798 -3.185) 3.443 1.370 ( -1.037 0.533 -3.160) 3.369 1.370 ( -1.037 -0.533 3.160) 3.369 1.370 ( -1.037 0.798 3.185) 3.443 1.434 ( -0.105 -0.748 -1.592) 1.762 1.434 ( -0.105 0.196 -1.518) 1.534 1.434 ( -0.105 -0.196 1.518) 1.534 1.434 ( -0.105 0.748 1.592) 1.762 1.536 ( -0.578 -0.693 -1.780) 1.996 1.536 ( -0.578 0.643 -1.772) 1.971 1.536 ( -0.578 -0.643 1.772) 1.971 1.536 ( -0.578 0.693 1.780) 1.996 1.696 ( -0.069 -1.570 -1.390) 2.098 1.696 ( -0.069 1.326 -1.271) 1.838 1.696 ( -0.069 -1.326 1.271) 1.838 1.696 ( -0.069 1.570 1.390) 2.098 1.763 ( -0.584 -1.590 -1.484) 2.252 1.763 ( -0.584 -0.154 -1.044) 1.206 1.763 ( -0.584 0.154 1.044) 1.206 1.763 ( -0.584 1.590 1.484) 2.252 1.882 ( 2.265 -1.165 -0.632) 2.625 1.882 ( 2.265 -0.711 -0.143) 2.379 1.882 ( 2.265 0.711 0.143) 2.379 1.882 ( 2.265 1.165 0.632) 2.625 1.990 ( 1.156 -2.622 -2.240) 3.637 1.990 ( 1.156 0.775 -1.493) 2.041 1.990 ( 1.156 -0.775 1.493) 2.041 1.990 ( 1.156 2.622 2.240) 3.637 2.193 ( -0.258 -1.407 -2.121) 2.558 2.193 ( -0.258 1.394 -2.117) 2.548 2.193 ( -0.258 -1.394 2.117) 2.548 2.193 ( -0.258 1.407 2.121) 2.558 2.316 ( -0.357 -1.361 -1.127) 1.803 2.316 ( -0.357 0.761 -0.839) 1.188 2.316 ( -0.357 -0.761 0.839) 1.188 2.316 ( -0.357 1.361 1.127) 1.803 2.662 ( 5.984 -1.200 -2.304) 6.524 2.662 ( 5.984 1.199 -2.304) 6.524 2.662 ( 5.984 -1.199 2.304) 6.524 2.662 ( 5.984 1.200 2.304) 6.524 2.847 ( -1.009 -1.509 -2.644) 3.207 2.847 ( -1.009 1.361 -2.608) 3.110 2.847 ( -1.009 -1.361 2.608) 3.110 2.847 ( -1.009 1.509 2.644) 3.207 2.983 ( 1.260 -1.727 -3.365) 3.987 2.983 ( 1.260 0.033 -3.162) 3.404 2.983 ( 1.260 -0.033 3.162) 3.404 2.983 ( 1.260 1.727 3.365) 3.987 3.185 ( -4.650 -1.848 -0.831) 5.072 3.185 ( -4.650 -1.649 0.619) 4.973 3.185 ( -4.650 1.649 -0.619) 4.973 3.185 ( -4.650 1.848 0.831) 5.072 3.371 ( 1.376 -2.961 -0.656) 3.330 3.371 ( 1.376 -2.842 0.353) 3.177 3.371 ( 1.376 2.842 -0.353) 3.177 3.371 ( 1.376 2.961 0.656) 3.330 3.507 ( -2.695 -2.631 -1.371) 4.009 3.507 ( -2.695 -2.625 1.365) 4.002 3.507 ( -2.695 2.625 -1.365) 4.002 3.507 ( -2.695 2.631 1.371) 4.009 3.728 ( 3.109 -1.157 -1.644) 3.703 3.728 ( 3.109 -0.129 -1.454) 3.435 3.728 ( 3.109 0.129 1.454) 3.435 3.728 ( 3.109 1.157 1.644) 3.703 3.837 ( 1.132 -2.983 -1.882) 3.704 3.837 ( 1.132 -1.808 1.019) 2.364 3.837 ( 1.132 1.808 -1.019) 2.364 3.837 ( 1.132 2.983 1.882) 3.704 3.932 ( -3.703 -0.861 -2.942) 4.807 3.932 ( -3.703 0.445 -2.901) 4.725 3.932 ( -3.703 -0.445 2.901) 4.725 3.932 ( -3.703 0.861 2.942) 4.807 4.169 ( 0.973 -2.054 -2.492) 3.373 4.169 ( 0.973 0.472 -2.105) 2.367 4.169 ( 0.973 -0.472 2.105) 2.367 4.169 ( 0.973 2.054 2.492) 3.373 4.523 ( 0.711 -0.196 -1.422) 1.602 4.523 ( 0.711 0.139 -1.419) 1.593 4.523 ( 0.711 -0.139 1.419) 1.593 4.523 ( 0.711 0.196 1.422) 1.602 4.543 ( 1.384 -0.429 -1.140) 1.844 4.543 ( 1.384 0.200 -1.112) 1.786 4.543 ( 1.384 -0.200 1.112) 1.786 4.543 ( 1.384 0.429 1.140) 1.844 4.639 ( -0.667 -0.251 -1.863) 1.995 4.639 ( -0.667 0.250 -1.863) 1.995 4.639 ( -0.667 -0.250 1.863) 1.995 4.639 ( -0.667 0.251 1.863) 1.995 4.707 ( -0.475 -0.724 -1.441) 1.681 4.707 ( -0.475 0.682 -1.432) 1.656 4.707 ( -0.475 -0.682 1.432) 1.656 4.707 ( -0.475 0.724 1.441) 1.681 4.763 ( -2.077 -0.384 -3.092) 3.744 4.763 ( -2.077 0.379 -3.091) 3.744 4.763 ( -2.077 -0.379 3.091) 3.744 4.763 ( -2.077 0.384 3.092) 3.744 4.939 ( -0.064 -0.634 -1.182) 1.343 4.939 ( -0.064 0.507 -1.155) 1.263 4.939 ( -0.064 -0.507 1.155) 1.263 4.939 ( -0.064 0.634 1.182) 1.343 5.058 ( 0.611 -0.335 -2.505) 2.600 5.058 ( 0.611 0.295 -2.502) 2.593 5.058 ( 0.611 -0.294 2.502) 2.593 5.058 ( 0.611 0.335 2.505) 2.600 5.099 ( 0.664 -0.356 -1.029) 1.275 5.099 ( 0.664 0.346 -1.027) 1.271 5.099 ( 0.664 -0.346 1.027) 1.271 5.099 ( 0.664 0.356 1.029) 1.275 5.136 ( 1.364 -0.477 -1.735) 2.258 5.136 ( 1.364 0.471 -1.734) 2.256 5.136 ( 1.364 -0.471 1.734) 2.256 5.136 ( 1.364 0.477 1.735) 2.258 5.342 ( -1.564 -0.108 -3.365) 3.713 5.342 ( -1.564 0.108 -3.365) 3.713 5.342 ( -1.564 -0.108 3.365) 3.713 5.342 ( -1.564 0.108 3.365) 3.713 7.725 ( 0.465 -0.692 -0.981) 1.288 7.725 ( 0.465 0.518 -0.932) 1.163 7.725 ( 0.465 -0.518 0.932) 1.163 7.725 ( 0.465 0.692 0.981) 1.288 7.765 ( -0.889 -1.493 -2.754) 3.257 7.765 ( -0.889 1.402 -2.733) 3.197 7.765 ( -0.889 -1.402 2.733) 3.197 7.765 ( -0.889 1.493 2.754) 3.257 8.093 ( 0.598 -0.364 -1.295) 1.472 8.093 ( 0.598 0.362 -1.295) 1.472 8.093 ( 0.598 -0.362 1.295) 1.472 8.093 ( 0.598 0.364 1.295) 1.472 8.139 ( -1.128 -1.497 -1.228) 2.242 8.139 ( -1.128 0.643 -0.834) 1.544 8.139 ( -1.128 -0.643 0.834) 1.544 8.139 ( -1.128 1.497 1.228) 2.242 8.628 ( 0.031 -0.474 -1.102) 1.200 8.628 ( 0.031 0.474 -1.102) 1.200 8.628 ( 0.031 -0.474 1.102) 1.200 8.628 ( 0.031 0.474 1.102) 1.200 8.727 ( 0.050 -1.069 -2.017) 2.283 8.727 ( 0.050 0.404 -1.906) 1.949 8.727 ( 0.050 -0.404 1.906) 1.949 8.727 ( 0.050 1.069 2.017) 2.283 ======================= Grid point 78 (27/27) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 0.000 -0.000) 0.000 0.418 ( -0.000 0.000 0.000) 0.000 0.418 ( 0.000 0.000 0.000) 0.000 0.418 ( 0.000 0.000 0.000) 0.000 0.496 ( 0.000 0.000 0.000) 0.000 0.496 ( 0.000 0.000 0.000) 0.000 0.496 ( 0.000 0.000 0.000) 0.000 0.496 ( 0.000 0.000 0.000) 0.000 0.599 ( 0.000 -0.000 -0.000) 0.000 0.599 ( -0.000 0.000 -0.000) 0.000 0.599 ( 0.000 0.000 0.000) 0.000 0.599 ( 0.000 0.000 0.000) 0.000 0.665 ( -0.000 -0.000 0.000) 0.000 0.665 ( -0.000 0.000 -0.000) 0.000 0.665 ( 0.000 0.000 0.000) 0.000 0.665 ( 0.000 -0.000 0.000) 0.000 0.687 ( -0.000 -0.000 0.000) 0.000 0.687 ( 0.000 0.000 0.000) 0.000 0.687 ( 0.000 0.000 0.000) 0.000 0.687 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 -0.000) 0.000 0.732 ( 0.000 0.000 -0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 -0.000 -0.000) 0.000 0.863 ( 0.000 -0.000 0.000) 0.000 0.863 ( -0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 -0.000 -0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 -0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 -0.000 -0.000) 0.000 0.986 ( 0.000 -0.000 0.000) 0.000 0.986 ( 0.000 -0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 -0.000 -0.000) 0.000 1.048 ( 0.000 0.000 -0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 -0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.245 ( -0.000 0.000 -0.000) 0.000 1.245 ( 0.000 -0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 -0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 -0.000 -0.000) 0.000 1.356 ( 0.000 0.000 -0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 -0.000 -0.000) 0.000 1.523 ( 0.000 0.000 -0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.523 ( -0.000 0.000 0.000) 0.000 1.694 ( 0.000 -0.000 -0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 -0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 -0.000 -0.000) 0.000 2.008 ( 0.000 -0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 -0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.790 ( -0.000 -0.000 0.000) 0.000 2.790 ( -0.000 -0.000 0.000) 0.000 2.790 ( 0.000 -0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.793 ( -0.000 -0.000 -0.000) 0.000 2.793 ( -0.000 0.000 -0.000) 0.000 2.793 ( 0.000 0.000 -0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 -0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.095 ( -0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 -0.000 0.000) 0.000 3.397 ( 0.000 -0.000 -0.000) 0.000 3.397 ( -0.000 -0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 -0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.788 ( -0.000 -0.000 -0.000) 0.000 3.788 ( 0.000 0.000 -0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 -0.000 -0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 -0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 -0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 -0.000) 0.000 4.526 ( 0.000 0.000 -0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 -0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 -0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 -0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.739 ( -0.000 0.000 0.000) 0.000 4.739 ( 0.000 0.000 0.000) 0.000 4.739 ( 0.000 0.000 0.000) 0.000 4.739 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 -0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 -0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 -0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 -0.000) 0.000 5.166 ( 0.000 0.000 -0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 7.737 ( 0.000 0.000 -0.000) 0.000 7.737 ( 0.000 -0.000 0.000) 0.000 7.737 ( -0.000 0.000 0.000) 0.000 7.737 ( 0.000 -0.000 0.000) 0.000 7.748 ( 0.000 0.000 -0.000) 0.000 7.748 ( -0.000 0.000 -0.000) 0.000 7.748 ( 0.000 0.000 -0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 8.111 ( -0.000 0.000 -0.000) 0.000 8.111 ( -0.000 -0.000 0.000) 0.000 8.111 ( -0.000 0.000 0.000) 0.000 8.111 ( 0.000 0.000 0.000) 0.000 8.114 ( -0.000 -0.000 -0.000) 0.000 8.114 ( 0.000 -0.000 -0.000) 0.000 8.114 ( 0.000 0.000 -0.000) 0.000 8.114 ( 0.000 0.000 0.000) 0.000 8.629 ( 0.000 0.000 -0.000) 0.000 8.629 ( 0.000 0.000 0.000) 0.000 8.629 ( 0.000 0.000 0.000) 0.000 8.629 ( 0.000 0.000 0.000) 0.000 8.728 ( 0.000 0.000 -0.000) 0.000 8.728 ( 0.000 0.000 0.000) 0.000 8.728 ( 0.000 0.000 0.000) 0.000 8.728 ( 0.000 0.000 0.000) 0.000 =================== 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 3/12288 10.0 1.532 1.270 1.934 0.000 0.000 -0.000 3/12288 20.0 0.620 0.570 0.786 0.000 0.000 0.000 3/12288 30.0 0.398 0.374 0.501 0.000 0.000 0.000 3/12288 40.0 0.296 0.277 0.368 0.000 0.000 0.000 3/12288 50.0 0.236 0.220 0.291 0.000 0.000 0.000 3/12288 60.0 0.197 0.182 0.241 0.000 0.000 0.000 3/12288 70.0 0.170 0.155 0.206 0.000 0.000 0.000 3/12288 80.0 0.149 0.136 0.180 0.000 0.000 0.000 3/12288 90.0 0.133 0.120 0.161 0.000 0.000 0.000 3/12288 100.0 0.120 0.108 0.145 0.000 0.000 0.000 3/12288 110.0 0.110 0.099 0.132 0.000 0.000 0.000 3/12288 120.0 0.101 0.090 0.121 0.000 0.000 0.000 3/12288 130.0 0.093 0.083 0.112 0.000 0.000 0.000 3/12288 140.0 0.087 0.078 0.104 0.000 0.000 0.000 3/12288 150.0 0.081 0.072 0.098 0.000 0.000 0.000 3/12288 160.0 0.076 0.068 0.092 0.000 0.000 0.000 3/12288 170.0 0.072 0.064 0.087 0.000 0.000 0.000 3/12288 180.0 0.068 0.061 0.082 0.000 0.000 0.000 3/12288 190.0 0.065 0.057 0.078 0.000 0.000 0.000 3/12288 200.0 0.062 0.055 0.074 0.000 0.000 0.000 3/12288 210.0 0.059 0.052 0.071 0.000 0.000 0.000 3/12288 220.0 0.056 0.050 0.067 0.000 0.000 0.000 3/12288 230.0 0.054 0.048 0.065 0.000 0.000 0.000 3/12288 240.0 0.052 0.046 0.062 0.000 0.000 0.000 3/12288 250.0 0.050 0.044 0.060 0.000 0.000 0.000 3/12288 260.0 0.048 0.042 0.057 0.000 0.000 0.000 3/12288 270.0 0.046 0.041 0.055 0.000 0.000 0.000 3/12288 280.0 0.044 0.039 0.053 0.000 0.000 0.000 3/12288 290.0 0.043 0.038 0.052 0.000 0.000 0.000 3/12288 300.0 0.041 0.037 0.050 0.000 0.000 0.000 3/12288 310.0 0.040 0.035 0.048 0.000 0.000 0.000 3/12288 320.0 0.039 0.034 0.047 0.000 0.000 0.000 3/12288 330.0 0.038 0.033 0.046 0.000 0.000 0.000 3/12288 340.0 0.037 0.032 0.044 0.000 0.000 0.000 3/12288 350.0 0.036 0.031 0.043 0.000 0.000 0.000 3/12288 360.0 0.035 0.031 0.042 0.000 0.000 0.000 3/12288 370.0 0.034 0.030 0.041 0.000 0.000 0.000 3/12288 380.0 0.033 0.029 0.040 0.000 0.000 0.000 3/12288 390.0 0.032 0.028 0.039 0.000 0.000 0.000 3/12288 400.0 0.031 0.028 0.038 0.000 0.000 0.000 3/12288 410.0 0.031 0.027 0.037 0.000 0.000 0.000 3/12288 420.0 0.030 0.026 0.036 0.000 0.000 0.000 3/12288 430.0 0.029 0.026 0.035 0.000 0.000 0.000 3/12288 440.0 0.028 0.025 0.034 0.000 0.000 0.000 3/12288 450.0 0.028 0.025 0.034 0.000 0.000 0.000 3/12288 460.0 0.027 0.024 0.033 0.000 0.000 0.000 3/12288 470.0 0.027 0.024 0.032 0.000 0.000 0.000 3/12288 480.0 0.026 0.023 0.032 0.000 0.000 0.000 3/12288 490.0 0.026 0.023 0.031 0.000 0.000 0.000 3/12288 500.0 0.025 0.022 0.030 0.000 0.000 0.000 3/12288 510.0 0.025 0.022 0.030 0.000 0.000 0.000 3/12288 520.0 0.024 0.021 0.029 0.000 0.000 0.000 3/12288 530.0 0.024 0.021 0.029 0.000 0.000 0.000 3/12288 540.0 0.023 0.020 0.028 0.000 0.000 0.000 3/12288 550.0 0.023 0.020 0.028 0.000 0.000 0.000 3/12288 560.0 0.022 0.020 0.027 0.000 0.000 0.000 3/12288 570.0 0.022 0.019 0.027 0.000 0.000 0.000 3/12288 580.0 0.022 0.019 0.026 0.000 0.000 0.000 3/12288 590.0 0.021 0.019 0.026 0.000 0.000 0.000 3/12288 600.0 0.021 0.018 0.025 0.000 0.000 0.000 3/12288 610.0 0.021 0.018 0.025 0.000 0.000 0.000 3/12288 620.0 0.020 0.018 0.025 0.000 0.000 0.000 3/12288 630.0 0.020 0.018 0.024 0.000 0.000 0.000 3/12288 640.0 0.020 0.017 0.024 0.000 0.000 0.000 3/12288 650.0 0.019 0.017 0.023 0.000 0.000 0.000 3/12288 660.0 0.019 0.017 0.023 0.000 0.000 0.000 3/12288 670.0 0.019 0.017 0.023 0.000 0.000 0.000 3/12288 680.0 0.019 0.016 0.022 0.000 0.000 0.000 3/12288 690.0 0.018 0.016 0.022 0.000 0.000 0.000 3/12288 700.0 0.018 0.016 0.022 0.000 0.000 0.000 3/12288 710.0 0.018 0.016 0.022 0.000 0.000 0.000 3/12288 720.0 0.018 0.015 0.021 0.000 0.000 0.000 3/12288 730.0 0.017 0.015 0.021 0.000 0.000 0.000 3/12288 740.0 0.017 0.015 0.021 0.000 0.000 0.000 3/12288 750.0 0.017 0.015 0.020 0.000 0.000 0.000 3/12288 760.0 0.017 0.015 0.020 0.000 0.000 0.000 3/12288 770.0 0.016 0.014 0.020 0.000 0.000 0.000 3/12288 780.0 0.016 0.014 0.020 0.000 0.000 0.000 3/12288 790.0 0.016 0.014 0.019 0.000 0.000 0.000 3/12288 800.0 0.016 0.014 0.019 0.000 0.000 0.000 3/12288 810.0 0.016 0.014 0.019 0.000 0.000 0.000 3/12288 820.0 0.015 0.014 0.019 0.000 0.000 0.000 3/12288 830.0 0.015 0.013 0.018 0.000 0.000 0.000 3/12288 840.0 0.015 0.013 0.018 0.000 0.000 0.000 3/12288 850.0 0.015 0.013 0.018 0.000 0.000 0.000 3/12288 860.0 0.015 0.013 0.018 0.000 0.000 0.000 3/12288 870.0 0.015 0.013 0.018 0.000 0.000 0.000 3/12288 880.0 0.014 0.013 0.017 0.000 0.000 0.000 3/12288 890.0 0.014 0.012 0.017 0.000 0.000 0.000 3/12288 900.0 0.014 0.012 0.017 0.000 0.000 0.000 3/12288 910.0 0.014 0.012 0.017 0.000 0.000 0.000 3/12288 920.0 0.014 0.012 0.017 0.000 0.000 0.000 3/12288 930.0 0.014 0.012 0.017 0.000 0.000 0.000 3/12288 940.0 0.013 0.012 0.016 0.000 0.000 0.000 3/12288 950.0 0.013 0.012 0.016 0.000 0.000 0.000 3/12288 960.0 0.013 0.012 0.016 0.000 0.000 0.000 3/12288 970.0 0.013 0.011 0.016 0.000 0.000 0.000 3/12288 980.0 0.013 0.011 0.016 0.000 0.000 0.000 3/12288 990.0 0.013 0.011 0.016 0.000 0.000 0.000 3/12288 1000.0 0.013 0.011 0.015 0.000 0.000 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:01:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|