----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:17:48]------------------------- 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 9.479357360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161629899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.114045129999999 Atomic positions (fractional): *1 N 0.78486266905936 0.32695037183895 0.23180433965899 14.007 2 N 0.28486266905936 0.17304962816105 0.76819566034101 14.007 3 N 0.71513733094064 0.67304962816105 0.73180433965899 14.007 4 N 0.21513733094064 0.82695037183895 0.26819566034101 14.007 5 N 0.21513733094064 0.67304962816105 0.76819566034101 14.007 6 N 0.71513733094064 0.82695037183895 0.23180433965899 14.007 7 N 0.28486266905936 0.32695037183895 0.26819566034101 14.007 8 N 0.78486266905936 0.17304962816105 0.73180433965899 14.007 *9 N 0.81173519383648 0.03235360285515 0.49766923261812 14.007 10 N 0.31173519383648 0.46764639714485 0.50233076738188 14.007 11 N 0.68826480616352 0.96764639714485 0.99766923261812 14.007 12 N 0.18826480616352 0.53235360285515 0.00233076738188 14.007 13 N 0.18826480616352 0.96764639714485 0.50233076738188 14.007 14 N 0.68826480616352 0.53235360285515 0.49766923261812 14.007 15 N 0.31173519383648 0.03235360285515 0.00233076738188 14.007 *16 N 0.61996568074043 0.27933044978731 0.00087480007222 14.007 *17 N 0.56645863895647 0.48965635833980 0.15335090764767 14.007 18 N 0.06645863895647 0.01034364166020 0.84664909235233 14.007 19 N 0.93354136104353 0.51034364166020 0.65335090764767 14.007 20 N 0.43354136104353 0.98965635833980 0.34664909235233 14.007 21 N 0.43354136104353 0.51034364166020 0.84664909235233 14.007 22 N 0.93354136104353 0.98965635833980 0.15335090764767 14.007 23 N 0.06645863895647 0.48965635833980 0.34664909235233 14.007 24 N 0.56645863895647 0.01034364166020 0.65335090764767 14.007 25 N 0.61996568074043 0.22066955021269 0.50087480007221 14.007 26 N 0.11996568074043 0.27933044978731 0.49912519992778 14.007 27 N 0.88003431925957 0.77933044978731 0.00087480007222 14.007 28 N 0.38003431925957 0.72066955021269 0.99912519992779 14.007 29 N 0.38003431925957 0.77933044978731 0.49912519992778 14.007 30 N 0.88003431925957 0.72066955021269 0.50087480007221 14.007 31 N 0.11996568074043 0.22066955021269 0.99912519992779 14.007 32 N 0.81173519383648 0.46764639714485 0.99766923261812 14.007 *33 Cr 0.69463944924077 0.38879973836496 0.09830098000959 51.996 34 Cr 0.19463944924077 0.11120026163504 0.90169901999041 51.996 35 Cr 0.80536055075923 0.61120026163504 0.59830098000959 51.996 36 Cr 0.30536055075924 0.88879973836496 0.40169901999041 51.996 37 Cr 0.30536055075924 0.61120026163504 0.90169901999041 51.996 38 Cr 0.80536055075923 0.88879973836496 0.09830098000959 51.996 39 Cr 0.19463944924077 0.38879973836496 0.40169901999041 51.996 40 Cr 0.69463944924077 0.11120026163504 0.59830098000959 51.996 *41 Sr 0.52825759514320 0.39381153980845 0.37143691998672 87.620 *42 Sr 0.19654282808564 0.38658808507104 0.71776071214969 87.620 43 Sr 0.80345717191436 0.88658808507104 0.78223928785031 87.620 44 Sr 0.30345717191436 0.61341191492896 0.21776071214969 87.620 45 Sr 0.30345717191436 0.88658808507104 0.71776071214969 87.620 46 Sr 0.80345717191436 0.61341191492896 0.28223928785031 87.620 47 Sr 0.19654282808564 0.11341191492896 0.21776071214969 87.620 48 Sr 0.69654282808564 0.38658808507104 0.78223928785031 87.620 49 Sr 0.69654282808564 0.11341191492896 0.28223928785031 87.620 50 Sr 0.02825759514320 0.10618846019156 0.62856308001328 87.620 51 Sr 0.97174240485680 0.60618846019156 0.87143691998672 87.620 52 Sr 0.47174240485681 0.89381153980844 0.12856308001328 87.620 53 Sr 0.47174240485681 0.60618846019156 0.62856308001328 87.620 54 Sr 0.97174240485680 0.89381153980844 0.37143691998672 87.620 55 Sr 0.02825759514320 0.39381153980845 0.12856308001328 87.620 56 Sr 0.52825759514320 0.10618846019156 0.87143691998672 87.620 *57 Sr 0.87148041167877 0.35517214634953 0.47351930449499 87.620 58 Sr 0.37148041167877 0.14482785365046 0.52648069550501 87.620 59 Sr 0.62851958832123 0.64482785365047 0.97351930449499 87.620 60 Sr 0.12851958832123 0.85517214634953 0.02648069550501 87.620 61 Sr 0.12851958832123 0.64482785365047 0.52648069550501 87.620 62 Sr 0.62851958832123 0.85517214634953 0.47351930449499 87.620 63 Sr 0.37148041167877 0.35517214634953 0.02648069550501 87.620 64 Sr 0.87148041167877 0.14482785365046 0.97351930449499 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.479357360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161629899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.114045129999999 Atomic positions (fractional): *1 N 0.78486266905936 0.32695037183895 0.23180433965899 14.007 > 1 2 N 0.28486266905936 0.17304962816105 0.76819566034101 14.007 > 2 3 N 0.71513733094064 0.67304962816105 0.73180433965899 14.007 > 3 4 N 0.21513733094064 0.82695037183895 0.26819566034101 14.007 > 4 5 N 0.21513733094064 0.67304962816105 0.76819566034101 14.007 > 5 6 N 0.71513733094064 0.82695037183895 0.23180433965899 14.007 > 6 7 N 0.28486266905936 0.32695037183895 0.26819566034101 14.007 > 7 8 N 0.78486266905936 0.17304962816105 0.73180433965899 14.007 > 8 *9 N 0.81173519383648 0.03235360285515 0.49766923261812 14.007 > 9 10 N 0.31173519383648 0.46764639714485 0.50233076738188 14.007 > 10 11 N 0.68826480616352 0.96764639714485 0.99766923261812 14.007 > 11 12 N 0.18826480616352 0.53235360285515 0.00233076738188 14.007 > 12 13 N 0.18826480616352 0.96764639714485 0.50233076738188 14.007 > 13 14 N 0.68826480616352 0.53235360285515 0.49766923261812 14.007 > 14 15 N 0.31173519383648 0.03235360285515 0.00233076738188 14.007 > 15 *16 N 0.61996568074043 0.27933044978731 0.00087480007222 14.007 > 16 *17 N 0.56645863895647 0.48965635833980 0.15335090764767 14.007 > 17 18 N 0.06645863895647 0.01034364166020 0.84664909235233 14.007 > 18 19 N 0.93354136104353 0.51034364166020 0.65335090764767 14.007 > 19 20 N 0.43354136104353 0.98965635833980 0.34664909235233 14.007 > 20 21 N 0.43354136104353 0.51034364166020 0.84664909235233 14.007 > 21 22 N 0.93354136104353 0.98965635833980 0.15335090764767 14.007 > 22 23 N 0.06645863895647 0.48965635833980 0.34664909235233 14.007 > 23 24 N 0.56645863895647 0.01034364166020 0.65335090764767 14.007 > 24 25 N 0.61996568074043 0.22066955021269 0.50087480007221 14.007 > 25 26 N 0.11996568074043 0.27933044978731 0.49912519992778 14.007 > 26 27 N 0.88003431925957 0.77933044978731 0.00087480007222 14.007 > 27 28 N 0.38003431925957 0.72066955021269 0.99912519992779 14.007 > 28 29 N 0.38003431925957 0.77933044978731 0.49912519992778 14.007 > 29 30 N 0.88003431925957 0.72066955021269 0.50087480007221 14.007 > 30 31 N 0.11996568074043 0.22066955021269 0.99912519992779 14.007 > 31 32 N 0.81173519383648 0.46764639714485 0.99766923261812 14.007 > 32 *33 Cr 0.69463944924077 0.38879973836496 0.09830098000959 51.996 > 33 34 Cr 0.19463944924077 0.11120026163504 0.90169901999041 51.996 > 34 35 Cr 0.80536055075923 0.61120026163504 0.59830098000959 51.996 > 35 36 Cr 0.30536055075924 0.88879973836496 0.40169901999041 51.996 > 36 37 Cr 0.30536055075924 0.61120026163504 0.90169901999041 51.996 > 37 38 Cr 0.80536055075923 0.88879973836496 0.09830098000959 51.996 > 38 39 Cr 0.19463944924077 0.38879973836496 0.40169901999041 51.996 > 39 40 Cr 0.69463944924077 0.11120026163504 0.59830098000959 51.996 > 40 *41 Sr 0.52825759514320 0.39381153980845 0.37143691998672 87.620 > 41 *42 Sr 0.19654282808564 0.38658808507104 0.71776071214969 87.620 > 42 43 Sr 0.80345717191436 0.88658808507104 0.78223928785031 87.620 > 43 44 Sr 0.30345717191436 0.61341191492896 0.21776071214969 87.620 > 44 45 Sr 0.30345717191436 0.88658808507104 0.71776071214969 87.620 > 45 46 Sr 0.80345717191436 0.61341191492896 0.28223928785031 87.620 > 46 47 Sr 0.19654282808564 0.11341191492896 0.21776071214969 87.620 > 47 48 Sr 0.69654282808564 0.38658808507104 0.78223928785031 87.620 > 48 49 Sr 0.69654282808564 0.11341191492896 0.28223928785031 87.620 > 49 50 Sr 0.02825759514320 0.10618846019156 0.62856308001328 87.620 > 50 51 Sr 0.97174240485680 0.60618846019156 0.87143691998672 87.620 > 51 52 Sr 0.47174240485681 0.89381153980844 0.12856308001328 87.620 > 52 53 Sr 0.47174240485681 0.60618846019156 0.62856308001328 87.620 > 53 54 Sr 0.97174240485680 0.89381153980844 0.37143691998672 87.620 > 54 55 Sr 0.02825759514320 0.39381153980845 0.12856308001328 87.620 > 55 56 Sr 0.52825759514320 0.10618846019156 0.87143691998672 87.620 > 56 *57 Sr 0.87148041167877 0.35517214634953 0.47351930449499 87.620 > 57 58 Sr 0.37148041167877 0.14482785365046 0.52648069550501 87.620 > 58 59 Sr 0.62851958832123 0.64482785365047 0.97351930449499 87.620 > 59 60 Sr 0.12851958832123 0.85517214634953 0.02648069550501 87.620 > 60 61 Sr 0.12851958832123 0.64482785365047 0.52648069550501 87.620 > 61 62 Sr 0.62851958832123 0.85517214634953 0.47351930449499 87.620 > 62 63 Sr 0.37148041167877 0.35517214634953 0.02648069550501 87.620 > 63 64 Sr 0.87148041167877 0.14482785365046 0.97351930449499 87.620 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.958714720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161629899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.114045129999999 Atomic positions (fractional): *1 N 0.39243133452968 0.32695037183895 0.23180433965899 14.007 > 1 2 N 0.89243133452968 0.32695037183895 0.23180433965899 14.007 > 1 3 N 0.14243133452968 0.17304962816105 0.76819566034101 14.007 > 2 4 N 0.64243133452968 0.17304962816105 0.76819566034101 14.007 > 2 5 N 0.35756866547032 0.67304962816105 0.73180433965899 14.007 > 3 6 N 0.85756866547032 0.67304962816105 0.73180433965899 14.007 > 3 7 N 0.10756866547032 0.82695037183895 0.26819566034101 14.007 > 4 8 N 0.60756866547032 0.82695037183895 0.26819566034101 14.007 > 4 9 N 0.10756866547032 0.67304962816105 0.76819566034101 14.007 > 5 10 N 0.60756866547032 0.67304962816105 0.76819566034101 14.007 > 5 11 N 0.35756866547032 0.82695037183895 0.23180433965899 14.007 > 6 12 N 0.85756866547032 0.82695037183895 0.23180433965899 14.007 > 6 13 N 0.14243133452968 0.32695037183895 0.26819566034101 14.007 > 7 14 N 0.64243133452968 0.32695037183895 0.26819566034101 14.007 > 7 15 N 0.39243133452968 0.17304962816105 0.73180433965899 14.007 > 8 16 N 0.89243133452968 0.17304962816105 0.73180433965899 14.007 > 8 *17 N 0.40586759691824 0.03235360285515 0.49766923261812 14.007 > 9 18 N 0.90586759691824 0.03235360285515 0.49766923261812 14.007 > 9 19 N 0.15586759691824 0.46764639714485 0.50233076738188 14.007 > 10 20 N 0.65586759691824 0.46764639714485 0.50233076738188 14.007 > 10 21 N 0.34413240308176 0.96764639714485 0.99766923261812 14.007 > 11 22 N 0.84413240308176 0.96764639714485 0.99766923261812 14.007 > 11 23 N 0.09413240308176 0.53235360285515 0.00233076738188 14.007 > 12 24 N 0.59413240308176 0.53235360285515 0.00233076738188 14.007 > 12 25 N 0.09413240308176 0.96764639714485 0.50233076738188 14.007 > 13 26 N 0.59413240308176 0.96764639714485 0.50233076738188 14.007 > 13 27 N 0.34413240308176 0.53235360285515 0.49766923261812 14.007 > 14 28 N 0.84413240308176 0.53235360285515 0.49766923261812 14.007 > 14 29 N 0.15586759691824 0.03235360285515 0.00233076738188 14.007 > 15 30 N 0.65586759691824 0.03235360285515 0.00233076738188 14.007 > 15 *31 N 0.30998284037021 0.27933044978731 0.00087480007222 14.007 > 16 32 N 0.80998284037021 0.27933044978731 0.00087480007222 14.007 > 16 *33 N 0.28322931947823 0.48965635833980 0.15335090764767 14.007 > 17 34 N 0.78322931947823 0.48965635833980 0.15335090764767 14.007 > 17 35 N 0.03322931947824 0.01034364166020 0.84664909235233 14.007 > 18 36 N 0.53322931947824 0.01034364166020 0.84664909235233 14.007 > 18 37 N 0.46677068052177 0.51034364166020 0.65335090764767 14.007 > 19 38 N 0.96677068052177 0.51034364166020 0.65335090764767 14.007 > 19 39 N 0.21677068052177 0.98965635833980 0.34664909235233 14.007 > 20 40 N 0.71677068052177 0.98965635833980 0.34664909235233 14.007 > 20 41 N 0.21677068052177 0.51034364166020 0.84664909235233 14.007 > 21 42 N 0.71677068052177 0.51034364166020 0.84664909235233 14.007 > 21 43 N 0.46677068052177 0.98965635833980 0.15335090764767 14.007 > 22 44 N 0.96677068052177 0.98965635833980 0.15335090764767 14.007 > 22 45 N 0.03322931947824 0.48965635833980 0.34664909235233 14.007 > 23 46 N 0.53322931947824 0.48965635833980 0.34664909235233 14.007 > 23 47 N 0.28322931947823 0.01034364166020 0.65335090764767 14.007 > 24 48 N 0.78322931947823 0.01034364166020 0.65335090764767 14.007 > 24 49 N 0.30998284037021 0.22066955021269 0.50087480007221 14.007 > 25 50 N 0.80998284037021 0.22066955021269 0.50087480007221 14.007 > 25 51 N 0.05998284037021 0.27933044978731 0.49912519992778 14.007 > 26 52 N 0.55998284037021 0.27933044978731 0.49912519992778 14.007 > 26 53 N 0.44001715962979 0.77933044978731 0.00087480007222 14.007 > 27 54 N 0.94001715962979 0.77933044978731 0.00087480007222 14.007 > 27 55 N 0.19001715962979 0.72066955021269 0.99912519992779 14.007 > 28 56 N 0.69001715962979 0.72066955021269 0.99912519992779 14.007 > 28 57 N 0.19001715962979 0.77933044978731 0.49912519992778 14.007 > 29 58 N 0.69001715962979 0.77933044978731 0.49912519992778 14.007 > 29 59 N 0.44001715962979 0.72066955021269 0.50087480007221 14.007 > 30 60 N 0.94001715962979 0.72066955021269 0.50087480007221 14.007 > 30 61 N 0.05998284037021 0.22066955021269 0.99912519992779 14.007 > 31 62 N 0.55998284037021 0.22066955021269 0.99912519992779 14.007 > 31 63 N 0.40586759691824 0.46764639714485 0.99766923261812 14.007 > 32 64 N 0.90586759691824 0.46764639714485 0.99766923261812 14.007 > 32 *65 Cr 0.34731972462038 0.38879973836496 0.09830098000959 51.996 > 33 66 Cr 0.84731972462038 0.38879973836496 0.09830098000959 51.996 > 33 67 Cr 0.09731972462038 0.11120026163504 0.90169901999041 51.996 > 34 68 Cr 0.59731972462038 0.11120026163504 0.90169901999041 51.996 > 34 69 Cr 0.40268027537962 0.61120026163504 0.59830098000959 51.996 > 35 70 Cr 0.90268027537962 0.61120026163504 0.59830098000959 51.996 > 35 71 Cr 0.15268027537962 0.88879973836496 0.40169901999041 51.996 > 36 72 Cr 0.65268027537962 0.88879973836496 0.40169901999041 51.996 > 36 73 Cr 0.15268027537962 0.61120026163504 0.90169901999041 51.996 > 37 74 Cr 0.65268027537962 0.61120026163504 0.90169901999041 51.996 > 37 75 Cr 0.40268027537962 0.88879973836496 0.09830098000959 51.996 > 38 76 Cr 0.90268027537962 0.88879973836496 0.09830098000959 51.996 > 38 77 Cr 0.09731972462038 0.38879973836496 0.40169901999041 51.996 > 39 78 Cr 0.59731972462038 0.38879973836496 0.40169901999041 51.996 > 39 79 Cr 0.34731972462038 0.11120026163504 0.59830098000959 51.996 > 40 80 Cr 0.84731972462038 0.11120026163504 0.59830098000959 51.996 > 40 *81 Sr 0.26412879757160 0.39381153980845 0.37143691998672 87.620 > 41 82 Sr 0.76412879757160 0.39381153980845 0.37143691998672 87.620 > 41 *83 Sr 0.09827141404282 0.38658808507104 0.71776071214969 87.620 > 42 84 Sr 0.59827141404282 0.38658808507104 0.71776071214969 87.620 > 42 85 Sr 0.40172858595718 0.88658808507104 0.78223928785031 87.620 > 43 86 Sr 0.90172858595718 0.88658808507104 0.78223928785031 87.620 > 43 87 Sr 0.15172858595718 0.61341191492896 0.21776071214969 87.620 > 44 88 Sr 0.65172858595718 0.61341191492896 0.21776071214969 87.620 > 44 89 Sr 0.15172858595718 0.88658808507104 0.71776071214969 87.620 > 45 90 Sr 0.65172858595718 0.88658808507104 0.71776071214969 87.620 > 45 91 Sr 0.40172858595718 0.61341191492896 0.28223928785031 87.620 > 46 92 Sr 0.90172858595718 0.61341191492896 0.28223928785031 87.620 > 46 93 Sr 0.09827141404282 0.11341191492896 0.21776071214969 87.620 > 47 94 Sr 0.59827141404282 0.11341191492896 0.21776071214969 87.620 > 47 95 Sr 0.34827141404282 0.38658808507104 0.78223928785031 87.620 > 48 96 Sr 0.84827141404282 0.38658808507104 0.78223928785031 87.620 > 48 97 Sr 0.34827141404282 0.11341191492896 0.28223928785031 87.620 > 49 98 Sr 0.84827141404282 0.11341191492896 0.28223928785031 87.620 > 49 99 Sr 0.01412879757160 0.10618846019156 0.62856308001328 87.620 > 50 100 Sr 0.51412879757160 0.10618846019156 0.62856308001328 87.620 > 50 101 Sr 0.48587120242840 0.60618846019156 0.87143691998672 87.620 > 51 102 Sr 0.98587120242840 0.60618846019156 0.87143691998672 87.620 > 51 103 Sr 0.23587120242840 0.89381153980844 0.12856308001328 87.620 > 52 104 Sr 0.73587120242840 0.89381153980844 0.12856308001328 87.620 > 52 105 Sr 0.23587120242840 0.60618846019156 0.62856308001328 87.620 > 53 106 Sr 0.73587120242840 0.60618846019156 0.62856308001328 87.620 > 53 107 Sr 0.48587120242840 0.89381153980844 0.37143691998672 87.620 > 54 108 Sr 0.98587120242840 0.89381153980844 0.37143691998672 87.620 > 54 109 Sr 0.01412879757160 0.39381153980845 0.12856308001328 87.620 > 55 110 Sr 0.51412879757160 0.39381153980845 0.12856308001328 87.620 > 55 111 Sr 0.26412879757160 0.10618846019156 0.87143691998672 87.620 > 56 112 Sr 0.76412879757160 0.10618846019156 0.87143691998672 87.620 > 56 *113 Sr 0.43574020583938 0.35517214634953 0.47351930449499 87.620 > 57 114 Sr 0.93574020583938 0.35517214634953 0.47351930449499 87.620 > 57 115 Sr 0.18574020583938 0.14482785365046 0.52648069550501 87.620 > 58 116 Sr 0.68574020583938 0.14482785365046 0.52648069550501 87.620 > 58 117 Sr 0.31425979416062 0.64482785365047 0.97351930449499 87.620 > 59 118 Sr 0.81425979416062 0.64482785365047 0.97351930449499 87.620 > 59 119 Sr 0.06425979416062 0.85517214634953 0.02648069550501 87.620 > 60 120 Sr 0.56425979416062 0.85517214634953 0.02648069550501 87.620 > 60 121 Sr 0.06425979416062 0.64482785365047 0.52648069550501 87.620 > 61 122 Sr 0.56425979416062 0.64482785365047 0.52648069550501 87.620 > 61 123 Sr 0.31425979416062 0.85517214634953 0.47351930449499 87.620 > 62 124 Sr 0.81425979416062 0.85517214634953 0.47351930449499 87.620 > 62 125 Sr 0.18574020583938 0.35517214634953 0.02648069550501 87.620 > 63 126 Sr 0.68574020583938 0.35517214634953 0.02648069550501 87.620 > 63 127 Sr 0.43574020583938 0.14482785365046 0.97351930449499 87.620 > 64 128 Sr 0.93574020583938 0.14482785365046 0.97351930449499 87.620 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9315208 0.0000000 0.0000000 0.0000000 5.9323583 0.0000000 0.0000000 0.0000000 6.3134066 -------------------------- Born effective charges -------------------------- 1 N -2.1894506 0.2099981 -1.0859703 0.3094211 -2.0408567 0.9521128 -0.8604603 0.9559108 -3.4572966 2 N -2.1894506 -0.2099981 1.0859703 -0.3094211 -2.0408567 0.9521128 0.8604603 0.9559108 -3.4572966 3 N -2.1894506 0.2099981 1.0859703 0.3094211 -2.0408567 -0.9521128 0.8604603 -0.9559108 -3.4572966 4 N -2.1894506 -0.2099981 -1.0859703 -0.3094211 -2.0408567 -0.9521128 -0.8604603 -0.9559108 -3.4572966 5 N -2.1894506 0.2099981 -1.0859703 0.3094211 -2.0408567 0.9521128 -0.8604603 0.9559108 -3.4572966 6 N -2.1894506 -0.2099981 1.0859703 -0.3094211 -2.0408567 0.9521128 0.8604603 0.9559108 -3.4572966 7 N -2.1894506 0.2099981 1.0859703 0.3094211 -2.0408567 -0.9521128 0.8604603 -0.9559108 -3.4572966 8 N -2.1894506 -0.2099981 -1.0859703 -0.3094211 -2.0408567 -0.9521128 -0.8604603 -0.9559108 -3.4572966 9 N -2.7460893 0.8489958 0.7964165 0.9925081 -2.2076349 -1.0404712 0.8784030 -0.9254581 -2.5789676 10 N -2.7460893 -0.8489958 -0.7964165 -0.9925081 -2.2076349 -1.0404712 -0.8784030 -0.9254581 -2.5789676 11 N -2.7460893 0.8489958 -0.7964165 0.9925081 -2.2076349 1.0404712 -0.8784030 0.9254581 -2.5789676 12 N -2.7460893 -0.8489958 0.7964165 -0.9925081 -2.2076349 1.0404712 0.8784030 0.9254581 -2.5789676 13 N -2.7460893 0.8489958 0.7964165 0.9925081 -2.2076349 -1.0404712 0.8784030 -0.9254581 -2.5789676 14 N -2.7460893 -0.8489958 -0.7964165 -0.9925081 -2.2076349 -1.0404712 -0.8784030 -0.9254581 -2.5789676 15 N -2.7460893 0.8489958 -0.7964165 0.9925081 -2.2076349 1.0404712 -0.8784030 0.9254581 -2.5789676 16 N -2.1308210 -0.7556540 -0.8332505 -0.7773016 -3.0429821 -1.3134765 -0.6748317 -1.4426568 -2.4761433 17 N -2.7975104 0.9574106 0.3868587 1.1538968 -2.3686602 -0.1582173 0.8435791 -0.2745567 -2.1327579 18 N -2.7975104 -0.9574106 -0.3868587 -1.1538968 -2.3686602 -0.1582173 -0.8435791 -0.2745567 -2.1327579 19 N -2.7975104 0.9574106 -0.3868587 1.1538968 -2.3686602 0.1582173 -0.8435791 0.2745567 -2.1327579 20 N -2.7975104 -0.9574106 0.3868587 -1.1538968 -2.3686602 0.1582173 0.8435791 0.2745567 -2.1327579 21 N -2.7975104 0.9574106 0.3868587 1.1538968 -2.3686602 -0.1582173 0.8435791 -0.2745567 -2.1327579 22 N -2.7975104 -0.9574106 -0.3868587 -1.1538968 -2.3686602 -0.1582173 -0.8435791 -0.2745567 -2.1327579 23 N -2.7975104 0.9574106 -0.3868587 1.1538968 -2.3686602 0.1582173 -0.8435791 0.2745567 -2.1327579 24 N -2.7975104 -0.9574106 0.3868587 -1.1538968 -2.3686602 0.1582173 0.8435791 0.2745567 -2.1327579 25 N -2.1308210 0.7556540 -0.8332505 0.7773016 -3.0429821 1.3134765 -0.6748317 1.4426568 -2.4761433 26 N -2.1308210 -0.7556540 0.8332505 -0.7773016 -3.0429821 1.3134765 0.6748317 1.4426568 -2.4761433 27 N -2.1308210 0.7556540 0.8332505 0.7773016 -3.0429821 -1.3134765 0.6748317 -1.4426568 -2.4761433 28 N -2.1308210 -0.7556540 -0.8332505 -0.7773016 -3.0429821 -1.3134765 -0.6748317 -1.4426568 -2.4761433 29 N -2.1308210 0.7556540 -0.8332505 0.7773016 -3.0429821 1.3134765 -0.6748317 1.4426568 -2.4761433 30 N -2.1308210 -0.7556540 0.8332505 -0.7773016 -3.0429821 1.3134765 0.6748317 1.4426568 -2.4761433 31 N -2.1308210 0.7556540 0.8332505 0.7773016 -3.0429821 -1.3134765 0.6748317 -1.4426568 -2.4761433 32 N -2.7460893 -0.8489958 0.7964165 -0.9925081 -2.2076349 1.0404712 0.8784030 0.9254581 -2.5789676 33 Cr 2.6082828 0.1196658 0.4232755 0.0567010 2.5751021 -0.2011922 0.0373387 0.1782766 2.9636850 34 Cr 2.6082828 -0.1196658 -0.4232755 -0.0567010 2.5751021 -0.2011922 -0.0373387 0.1782766 2.9636850 35 Cr 2.6082828 0.1196658 -0.4232755 0.0567010 2.5751021 0.2011922 -0.0373387 -0.1782766 2.9636850 36 Cr 2.6082828 -0.1196658 0.4232755 -0.0567010 2.5751021 0.2011922 0.0373387 -0.1782766 2.9636850 37 Cr 2.6082828 0.1196658 0.4232755 0.0567010 2.5751021 -0.2011922 0.0373387 0.1782766 2.9636850 38 Cr 2.6082828 -0.1196658 -0.4232755 -0.0567010 2.5751021 -0.2011922 -0.0373387 0.1782766 2.9636850 39 Cr 2.6082828 0.1196658 -0.4232755 0.0567010 2.5751021 0.2011922 -0.0373387 -0.1782766 2.9636850 40 Cr 2.6082828 -0.1196658 0.4232755 -0.0567010 2.5751021 0.2011922 0.0373387 -0.1782766 2.9636850 41 Sr 2.9670553 0.2432471 0.0119293 0.2000726 2.0633641 -0.1801261 0.0328851 -0.2989443 2.5210350 42 Sr 1.7396607 -0.1256410 0.3232042 -0.2512895 2.7818224 -0.0705511 0.5160503 -0.0614929 2.9870927 43 Sr 1.7396607 0.1256410 0.3232042 0.2512895 2.7818224 0.0705511 0.5160503 0.0614929 2.9870927 44 Sr 1.7396607 -0.1256410 -0.3232042 -0.2512895 2.7818224 0.0705511 -0.5160503 0.0614929 2.9870927 45 Sr 1.7396607 0.1256410 -0.3232042 0.2512895 2.7818224 -0.0705511 -0.5160503 -0.0614929 2.9870927 46 Sr 1.7396607 -0.1256410 0.3232042 -0.2512895 2.7818224 -0.0705511 0.5160503 -0.0614929 2.9870927 47 Sr 1.7396607 0.1256410 0.3232042 0.2512895 2.7818224 0.0705511 0.5160503 0.0614929 2.9870927 48 Sr 1.7396607 -0.1256410 -0.3232042 -0.2512895 2.7818224 0.0705511 -0.5160503 0.0614929 2.9870927 49 Sr 1.7396607 0.1256410 -0.3232042 0.2512895 2.7818224 -0.0705511 -0.5160503 -0.0614929 2.9870927 50 Sr 2.9670553 -0.2432471 -0.0119293 -0.2000726 2.0633641 -0.1801261 -0.0328851 -0.2989443 2.5210350 51 Sr 2.9670553 0.2432471 -0.0119293 0.2000726 2.0633641 0.1801261 -0.0328851 0.2989443 2.5210350 52 Sr 2.9670553 -0.2432471 0.0119293 -0.2000726 2.0633641 0.1801261 0.0328851 0.2989443 2.5210350 53 Sr 2.9670553 0.2432471 0.0119293 0.2000726 2.0633641 -0.1801261 0.0328851 -0.2989443 2.5210350 54 Sr 2.9670553 -0.2432471 -0.0119293 -0.2000726 2.0633641 -0.1801261 -0.0328851 -0.2989443 2.5210350 55 Sr 2.9670553 0.2432471 -0.0119293 0.2000726 2.0633641 0.1801261 -0.0328851 0.2989443 2.5210350 56 Sr 2.9670553 -0.2432471 0.0119293 -0.2000726 2.0633641 0.1801261 0.0328851 0.2989443 2.5210350 57 Sr 2.5488726 0.2583521 -0.1833654 0.3210338 2.2398455 0.2252093 -0.2643599 0.2372031 2.1733526 58 Sr 2.5488726 -0.2583521 0.1833654 -0.3210338 2.2398455 0.2252093 0.2643599 0.2372031 2.1733526 59 Sr 2.5488726 0.2583521 0.1833654 0.3210338 2.2398455 -0.2252093 0.2643599 -0.2372031 2.1733526 60 Sr 2.5488726 -0.2583521 -0.1833654 -0.3210338 2.2398455 -0.2252093 -0.2643599 -0.2372031 2.1733526 61 Sr 2.5488726 0.2583521 -0.1833654 0.3210338 2.2398455 0.2252093 -0.2643599 0.2372031 2.1733526 62 Sr 2.5488726 -0.2583521 0.1833654 -0.3210338 2.2398455 0.2252093 0.2643599 0.2372031 2.1733526 63 Sr 2.5488726 0.2583521 0.1833654 0.3210338 2.2398455 -0.2252093 0.2643599 -0.2372031 2.1733526 64 Sr 2.5488726 -0.2583521 -0.1833654 -0.3210338 2.2398455 -0.2252093 -0.2643599 -0.2372031 2.1733526 ---------------------------------------------------------------------------- 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) 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: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 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) 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: 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, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), 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, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 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 ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 2.186 Solver_block: 200 / 960 - Time: 1.479 Solver_block: 300 / 960 - Time: 1.915 Solver_block: 400 / 960 - Time: 2.030 Solver_block: 500 / 960 - Time: 2.062 Solver_block: 600 / 960 - Time: 2.006 Solver_block: 700 / 960 - Time: 1.611 Solver_block: 800 / 960 - Time: 1.463 Solver_block: 900 / 960 - Time: 1.306 Solver_block: 960 / 960 - Time: 0.876 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 17.838 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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) 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: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 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) 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: 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, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), 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, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 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 Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:19:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:19:22]------------------------- 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 9.479357360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161629899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.114045129999999 Atomic positions (fractional): 1 N 0.78486266905936 0.32695037183895 0.23180433965899 14.007 2 N 0.28486266905936 0.17304962816105 0.76819566034101 14.007 3 N 0.71513733094064 0.67304962816105 0.73180433965899 14.007 4 N 0.21513733094064 0.82695037183895 0.26819566034101 14.007 5 N 0.21513733094064 0.67304962816105 0.76819566034101 14.007 6 N 0.71513733094064 0.82695037183895 0.23180433965899 14.007 7 N 0.28486266905936 0.32695037183895 0.26819566034101 14.007 8 N 0.78486266905936 0.17304962816105 0.73180433965899 14.007 9 N 0.81173519383648 0.03235360285515 0.49766923261812 14.007 10 N 0.31173519383648 0.46764639714485 0.50233076738188 14.007 11 N 0.68826480616352 0.96764639714485 0.99766923261812 14.007 12 N 0.18826480616352 0.53235360285515 0.00233076738188 14.007 13 N 0.18826480616352 0.96764639714485 0.50233076738188 14.007 14 N 0.68826480616352 0.53235360285515 0.49766923261812 14.007 15 N 0.31173519383648 0.03235360285515 0.00233076738188 14.007 16 N 0.61996568074043 0.27933044978731 0.00087480007222 14.007 17 N 0.56645863895647 0.48965635833980 0.15335090764767 14.007 18 N 0.06645863895647 0.01034364166020 0.84664909235233 14.007 19 N 0.93354136104353 0.51034364166020 0.65335090764767 14.007 20 N 0.43354136104353 0.98965635833980 0.34664909235233 14.007 21 N 0.43354136104353 0.51034364166020 0.84664909235233 14.007 22 N 0.93354136104353 0.98965635833980 0.15335090764767 14.007 23 N 0.06645863895647 0.48965635833980 0.34664909235233 14.007 24 N 0.56645863895647 0.01034364166020 0.65335090764767 14.007 25 N 0.61996568074043 0.22066955021269 0.50087480007221 14.007 26 N 0.11996568074043 0.27933044978731 0.49912519992778 14.007 27 N 0.88003431925957 0.77933044978731 0.00087480007222 14.007 28 N 0.38003431925957 0.72066955021269 0.99912519992779 14.007 29 N 0.38003431925957 0.77933044978731 0.49912519992778 14.007 30 N 0.88003431925957 0.72066955021269 0.50087480007221 14.007 31 N 0.11996568074043 0.22066955021269 0.99912519992779 14.007 32 N 0.81173519383648 0.46764639714485 0.99766923261812 14.007 33 Cr 0.69463944924077 0.38879973836496 0.09830098000959 51.996 34 Cr 0.19463944924077 0.11120026163504 0.90169901999041 51.996 35 Cr 0.80536055075923 0.61120026163504 0.59830098000959 51.996 36 Cr 0.30536055075924 0.88879973836496 0.40169901999041 51.996 37 Cr 0.30536055075924 0.61120026163504 0.90169901999041 51.996 38 Cr 0.80536055075923 0.88879973836496 0.09830098000959 51.996 39 Cr 0.19463944924077 0.38879973836496 0.40169901999041 51.996 40 Cr 0.69463944924077 0.11120026163504 0.59830098000959 51.996 41 Sr 0.52825759514320 0.39381153980845 0.37143691998672 87.620 42 Sr 0.19654282808564 0.38658808507104 0.71776071214969 87.620 43 Sr 0.80345717191436 0.88658808507104 0.78223928785031 87.620 44 Sr 0.30345717191436 0.61341191492896 0.21776071214969 87.620 45 Sr 0.30345717191436 0.88658808507104 0.71776071214969 87.620 46 Sr 0.80345717191436 0.61341191492896 0.28223928785031 87.620 47 Sr 0.19654282808564 0.11341191492896 0.21776071214969 87.620 48 Sr 0.69654282808564 0.38658808507104 0.78223928785031 87.620 49 Sr 0.69654282808564 0.11341191492896 0.28223928785031 87.620 50 Sr 0.02825759514320 0.10618846019156 0.62856308001328 87.620 51 Sr 0.97174240485680 0.60618846019156 0.87143691998672 87.620 52 Sr 0.47174240485681 0.89381153980844 0.12856308001328 87.620 53 Sr 0.47174240485681 0.60618846019156 0.62856308001328 87.620 54 Sr 0.97174240485680 0.89381153980844 0.37143691998672 87.620 55 Sr 0.02825759514320 0.39381153980845 0.12856308001328 87.620 56 Sr 0.52825759514320 0.10618846019156 0.87143691998672 87.620 57 Sr 0.87148041167877 0.35517214634953 0.47351930449499 87.620 58 Sr 0.37148041167877 0.14482785365046 0.52648069550501 87.620 59 Sr 0.62851958832123 0.64482785365047 0.97351930449499 87.620 60 Sr 0.12851958832123 0.85517214634953 0.02648069550501 87.620 61 Sr 0.12851958832123 0.64482785365047 0.52648069550501 87.620 62 Sr 0.62851958832123 0.85517214634953 0.47351930449499 87.620 63 Sr 0.37148041167877 0.35517214634953 0.02648069550501 87.620 64 Sr 0.87148041167877 0.14482785365046 0.97351930449499 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.958714720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161629899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.114045129999999 Atomic positions (fractional): 1 N 0.39243133452968 0.32695037183895 0.23180433965899 14.007 > 1 2 N 0.89243133452968 0.32695037183895 0.23180433965899 14.007 > 1 3 N 0.14243133452968 0.17304962816105 0.76819566034101 14.007 > 3 4 N 0.64243133452968 0.17304962816105 0.76819566034101 14.007 > 3 5 N 0.35756866547032 0.67304962816105 0.73180433965899 14.007 > 5 6 N 0.85756866547032 0.67304962816105 0.73180433965899 14.007 > 5 7 N 0.10756866547032 0.82695037183895 0.26819566034101 14.007 > 7 8 N 0.60756866547032 0.82695037183895 0.26819566034101 14.007 > 7 9 N 0.10756866547032 0.67304962816105 0.76819566034101 14.007 > 9 10 N 0.60756866547032 0.67304962816105 0.76819566034101 14.007 > 9 11 N 0.35756866547032 0.82695037183895 0.23180433965899 14.007 > 11 12 N 0.85756866547032 0.82695037183895 0.23180433965899 14.007 > 11 13 N 0.14243133452968 0.32695037183895 0.26819566034101 14.007 > 13 14 N 0.64243133452968 0.32695037183895 0.26819566034101 14.007 > 13 15 N 0.39243133452968 0.17304962816105 0.73180433965899 14.007 > 15 16 N 0.89243133452968 0.17304962816105 0.73180433965899 14.007 > 15 17 N 0.40586759691824 0.03235360285515 0.49766923261812 14.007 > 17 18 N 0.90586759691824 0.03235360285515 0.49766923261812 14.007 > 17 19 N 0.15586759691824 0.46764639714485 0.50233076738188 14.007 > 19 20 N 0.65586759691824 0.46764639714485 0.50233076738188 14.007 > 19 21 N 0.34413240308176 0.96764639714485 0.99766923261812 14.007 > 21 22 N 0.84413240308176 0.96764639714485 0.99766923261812 14.007 > 21 23 N 0.09413240308176 0.53235360285515 0.00233076738188 14.007 > 23 24 N 0.59413240308176 0.53235360285515 0.00233076738188 14.007 > 23 25 N 0.09413240308176 0.96764639714485 0.50233076738188 14.007 > 25 26 N 0.59413240308176 0.96764639714485 0.50233076738188 14.007 > 25 27 N 0.34413240308176 0.53235360285515 0.49766923261812 14.007 > 27 28 N 0.84413240308176 0.53235360285515 0.49766923261812 14.007 > 27 29 N 0.15586759691824 0.03235360285515 0.00233076738188 14.007 > 29 30 N 0.65586759691824 0.03235360285515 0.00233076738188 14.007 > 29 31 N 0.30998284037021 0.27933044978731 0.00087480007222 14.007 > 31 32 N 0.80998284037021 0.27933044978731 0.00087480007222 14.007 > 31 33 N 0.28322931947823 0.48965635833980 0.15335090764767 14.007 > 33 34 N 0.78322931947823 0.48965635833980 0.15335090764767 14.007 > 33 35 N 0.03322931947824 0.01034364166020 0.84664909235233 14.007 > 35 36 N 0.53322931947824 0.01034364166020 0.84664909235233 14.007 > 35 37 N 0.46677068052177 0.51034364166020 0.65335090764767 14.007 > 37 38 N 0.96677068052177 0.51034364166020 0.65335090764767 14.007 > 37 39 N 0.21677068052177 0.98965635833980 0.34664909235233 14.007 > 39 40 N 0.71677068052177 0.98965635833980 0.34664909235233 14.007 > 39 41 N 0.21677068052177 0.51034364166020 0.84664909235233 14.007 > 41 42 N 0.71677068052177 0.51034364166020 0.84664909235233 14.007 > 41 43 N 0.46677068052177 0.98965635833980 0.15335090764767 14.007 > 43 44 N 0.96677068052177 0.98965635833980 0.15335090764767 14.007 > 43 45 N 0.03322931947824 0.48965635833980 0.34664909235233 14.007 > 45 46 N 0.53322931947824 0.48965635833980 0.34664909235233 14.007 > 45 47 N 0.28322931947823 0.01034364166020 0.65335090764767 14.007 > 47 48 N 0.78322931947823 0.01034364166020 0.65335090764767 14.007 > 47 49 N 0.30998284037021 0.22066955021269 0.50087480007221 14.007 > 49 50 N 0.80998284037021 0.22066955021269 0.50087480007221 14.007 > 49 51 N 0.05998284037021 0.27933044978731 0.49912519992778 14.007 > 51 52 N 0.55998284037021 0.27933044978731 0.49912519992778 14.007 > 51 53 N 0.44001715962979 0.77933044978731 0.00087480007222 14.007 > 53 54 N 0.94001715962979 0.77933044978731 0.00087480007222 14.007 > 53 55 N 0.19001715962979 0.72066955021269 0.99912519992779 14.007 > 55 56 N 0.69001715962979 0.72066955021269 0.99912519992779 14.007 > 55 57 N 0.19001715962979 0.77933044978731 0.49912519992778 14.007 > 57 58 N 0.69001715962979 0.77933044978731 0.49912519992778 14.007 > 57 59 N 0.44001715962979 0.72066955021269 0.50087480007221 14.007 > 59 60 N 0.94001715962979 0.72066955021269 0.50087480007221 14.007 > 59 61 N 0.05998284037021 0.22066955021269 0.99912519992779 14.007 > 61 62 N 0.55998284037021 0.22066955021269 0.99912519992779 14.007 > 61 63 N 0.40586759691824 0.46764639714485 0.99766923261812 14.007 > 63 64 N 0.90586759691824 0.46764639714485 0.99766923261812 14.007 > 63 65 Cr 0.34731972462038 0.38879973836496 0.09830098000959 51.996 > 65 66 Cr 0.84731972462038 0.38879973836496 0.09830098000959 51.996 > 65 67 Cr 0.09731972462038 0.11120026163504 0.90169901999041 51.996 > 67 68 Cr 0.59731972462038 0.11120026163504 0.90169901999041 51.996 > 67 69 Cr 0.40268027537962 0.61120026163504 0.59830098000959 51.996 > 69 70 Cr 0.90268027537962 0.61120026163504 0.59830098000959 51.996 > 69 71 Cr 0.15268027537962 0.88879973836496 0.40169901999041 51.996 > 71 72 Cr 0.65268027537962 0.88879973836496 0.40169901999041 51.996 > 71 73 Cr 0.15268027537962 0.61120026163504 0.90169901999041 51.996 > 73 74 Cr 0.65268027537962 0.61120026163504 0.90169901999041 51.996 > 73 75 Cr 0.40268027537962 0.88879973836496 0.09830098000959 51.996 > 75 76 Cr 0.90268027537962 0.88879973836496 0.09830098000959 51.996 > 75 77 Cr 0.09731972462038 0.38879973836496 0.40169901999041 51.996 > 77 78 Cr 0.59731972462038 0.38879973836496 0.40169901999041 51.996 > 77 79 Cr 0.34731972462038 0.11120026163504 0.59830098000959 51.996 > 79 80 Cr 0.84731972462038 0.11120026163504 0.59830098000959 51.996 > 79 81 Sr 0.26412879757160 0.39381153980845 0.37143691998672 87.620 > 81 82 Sr 0.76412879757160 0.39381153980845 0.37143691998672 87.620 > 81 83 Sr 0.09827141404282 0.38658808507104 0.71776071214969 87.620 > 83 84 Sr 0.59827141404282 0.38658808507104 0.71776071214969 87.620 > 83 85 Sr 0.40172858595718 0.88658808507104 0.78223928785031 87.620 > 85 86 Sr 0.90172858595718 0.88658808507104 0.78223928785031 87.620 > 85 87 Sr 0.15172858595718 0.61341191492896 0.21776071214969 87.620 > 87 88 Sr 0.65172858595718 0.61341191492896 0.21776071214969 87.620 > 87 89 Sr 0.15172858595718 0.88658808507104 0.71776071214969 87.620 > 89 90 Sr 0.65172858595718 0.88658808507104 0.71776071214969 87.620 > 89 91 Sr 0.40172858595718 0.61341191492896 0.28223928785031 87.620 > 91 92 Sr 0.90172858595718 0.61341191492896 0.28223928785031 87.620 > 91 93 Sr 0.09827141404282 0.11341191492896 0.21776071214969 87.620 > 93 94 Sr 0.59827141404282 0.11341191492896 0.21776071214969 87.620 > 93 95 Sr 0.34827141404282 0.38658808507104 0.78223928785031 87.620 > 95 96 Sr 0.84827141404282 0.38658808507104 0.78223928785031 87.620 > 95 97 Sr 0.34827141404282 0.11341191492896 0.28223928785031 87.620 > 97 98 Sr 0.84827141404282 0.11341191492896 0.28223928785031 87.620 > 97 99 Sr 0.01412879757160 0.10618846019156 0.62856308001328 87.620 > 99 100 Sr 0.51412879757160 0.10618846019156 0.62856308001328 87.620 > 99 101 Sr 0.48587120242840 0.60618846019156 0.87143691998672 87.620 > 101 102 Sr 0.98587120242840 0.60618846019156 0.87143691998672 87.620 > 101 103 Sr 0.23587120242840 0.89381153980844 0.12856308001328 87.620 > 103 104 Sr 0.73587120242840 0.89381153980844 0.12856308001328 87.620 > 103 105 Sr 0.23587120242840 0.60618846019156 0.62856308001328 87.620 > 105 106 Sr 0.73587120242840 0.60618846019156 0.62856308001328 87.620 > 105 107 Sr 0.48587120242840 0.89381153980844 0.37143691998672 87.620 > 107 108 Sr 0.98587120242840 0.89381153980844 0.37143691998672 87.620 > 107 109 Sr 0.01412879757160 0.39381153980845 0.12856308001328 87.620 > 109 110 Sr 0.51412879757160 0.39381153980845 0.12856308001328 87.620 > 109 111 Sr 0.26412879757160 0.10618846019156 0.87143691998672 87.620 > 111 112 Sr 0.76412879757160 0.10618846019156 0.87143691998672 87.620 > 111 113 Sr 0.43574020583938 0.35517214634953 0.47351930449499 87.620 > 113 114 Sr 0.93574020583938 0.35517214634953 0.47351930449499 87.620 > 113 115 Sr 0.18574020583938 0.14482785365046 0.52648069550501 87.620 > 115 116 Sr 0.68574020583938 0.14482785365046 0.52648069550501 87.620 > 115 117 Sr 0.31425979416062 0.64482785365047 0.97351930449499 87.620 > 117 118 Sr 0.81425979416062 0.64482785365047 0.97351930449499 87.620 > 117 119 Sr 0.06425979416062 0.85517214634953 0.02648069550501 87.620 > 119 120 Sr 0.56425979416062 0.85517214634953 0.02648069550501 87.620 > 119 121 Sr 0.06425979416062 0.64482785365047 0.52648069550501 87.620 > 121 122 Sr 0.56425979416062 0.64482785365047 0.52648069550501 87.620 > 121 123 Sr 0.31425979416062 0.85517214634953 0.47351930449499 87.620 > 123 124 Sr 0.81425979416062 0.85517214634953 0.47351930449499 87.620 > 123 125 Sr 0.18574020583938 0.35517214634953 0.02648069550501 87.620 > 125 126 Sr 0.68574020583938 0.35517214634953 0.02648069550501 87.620 > 125 127 Sr 0.43574020583938 0.14482785365046 0.97351930449499 87.620 > 127 128 Sr 0.93574020583938 0.14482785365046 0.97351930449499 87.620 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9315208 0.0000000 0.0000000 0.0000000 5.9323583 0.0000000 0.0000000 0.0000000 6.3134066 -------------------------- Born effective charges -------------------------- 1 N -2.1894506 0.2099981 -1.0859703 0.3094211 -2.0408567 0.9521128 -0.8604603 0.9559108 -3.4572966 2 N -2.1894506 -0.2099981 1.0859703 -0.3094211 -2.0408567 0.9521128 0.8604603 0.9559108 -3.4572966 3 N -2.1894506 0.2099981 1.0859703 0.3094211 -2.0408567 -0.9521128 0.8604603 -0.9559108 -3.4572966 4 N -2.1894506 -0.2099981 -1.0859703 -0.3094211 -2.0408567 -0.9521128 -0.8604603 -0.9559108 -3.4572966 5 N -2.1894506 0.2099981 -1.0859703 0.3094211 -2.0408567 0.9521128 -0.8604603 0.9559108 -3.4572966 6 N -2.1894506 -0.2099981 1.0859703 -0.3094211 -2.0408567 0.9521128 0.8604603 0.9559108 -3.4572966 7 N -2.1894506 0.2099981 1.0859703 0.3094211 -2.0408567 -0.9521128 0.8604603 -0.9559108 -3.4572966 8 N -2.1894506 -0.2099981 -1.0859703 -0.3094211 -2.0408567 -0.9521128 -0.8604603 -0.9559108 -3.4572966 9 N -2.7460893 0.8489958 0.7964165 0.9925081 -2.2076349 -1.0404712 0.8784030 -0.9254581 -2.5789676 10 N -2.7460893 -0.8489958 -0.7964165 -0.9925081 -2.2076349 -1.0404712 -0.8784030 -0.9254581 -2.5789676 11 N -2.7460893 0.8489958 -0.7964165 0.9925081 -2.2076349 1.0404712 -0.8784030 0.9254581 -2.5789676 12 N -2.7460893 -0.8489958 0.7964165 -0.9925081 -2.2076349 1.0404712 0.8784030 0.9254581 -2.5789676 13 N -2.7460893 0.8489958 0.7964165 0.9925081 -2.2076349 -1.0404712 0.8784030 -0.9254581 -2.5789676 14 N -2.7460893 -0.8489958 -0.7964165 -0.9925081 -2.2076349 -1.0404712 -0.8784030 -0.9254581 -2.5789676 15 N -2.7460893 0.8489958 -0.7964165 0.9925081 -2.2076349 1.0404712 -0.8784030 0.9254581 -2.5789676 16 N -2.1308210 -0.7556540 -0.8332505 -0.7773016 -3.0429821 -1.3134765 -0.6748317 -1.4426568 -2.4761433 17 N -2.7975104 0.9574106 0.3868587 1.1538968 -2.3686602 -0.1582173 0.8435791 -0.2745567 -2.1327579 18 N -2.7975104 -0.9574106 -0.3868587 -1.1538968 -2.3686602 -0.1582173 -0.8435791 -0.2745567 -2.1327579 19 N -2.7975104 0.9574106 -0.3868587 1.1538968 -2.3686602 0.1582173 -0.8435791 0.2745567 -2.1327579 20 N -2.7975104 -0.9574106 0.3868587 -1.1538968 -2.3686602 0.1582173 0.8435791 0.2745567 -2.1327579 21 N -2.7975104 0.9574106 0.3868587 1.1538968 -2.3686602 -0.1582173 0.8435791 -0.2745567 -2.1327579 22 N -2.7975104 -0.9574106 -0.3868587 -1.1538968 -2.3686602 -0.1582173 -0.8435791 -0.2745567 -2.1327579 23 N -2.7975104 0.9574106 -0.3868587 1.1538968 -2.3686602 0.1582173 -0.8435791 0.2745567 -2.1327579 24 N -2.7975104 -0.9574106 0.3868587 -1.1538968 -2.3686602 0.1582173 0.8435791 0.2745567 -2.1327579 25 N -2.1308210 0.7556540 -0.8332505 0.7773016 -3.0429821 1.3134765 -0.6748317 1.4426568 -2.4761433 26 N -2.1308210 -0.7556540 0.8332505 -0.7773016 -3.0429821 1.3134765 0.6748317 1.4426568 -2.4761433 27 N -2.1308210 0.7556540 0.8332505 0.7773016 -3.0429821 -1.3134765 0.6748317 -1.4426568 -2.4761433 28 N -2.1308210 -0.7556540 -0.8332505 -0.7773016 -3.0429821 -1.3134765 -0.6748317 -1.4426568 -2.4761433 29 N -2.1308210 0.7556540 -0.8332505 0.7773016 -3.0429821 1.3134765 -0.6748317 1.4426568 -2.4761433 30 N -2.1308210 -0.7556540 0.8332505 -0.7773016 -3.0429821 1.3134765 0.6748317 1.4426568 -2.4761433 31 N -2.1308210 0.7556540 0.8332505 0.7773016 -3.0429821 -1.3134765 0.6748317 -1.4426568 -2.4761433 32 N -2.7460893 -0.8489958 0.7964165 -0.9925081 -2.2076349 1.0404712 0.8784030 0.9254581 -2.5789676 33 Cr 2.6082828 0.1196658 0.4232755 0.0567010 2.5751021 -0.2011922 0.0373387 0.1782766 2.9636850 34 Cr 2.6082828 -0.1196658 -0.4232755 -0.0567010 2.5751021 -0.2011922 -0.0373387 0.1782766 2.9636850 35 Cr 2.6082828 0.1196658 -0.4232755 0.0567010 2.5751021 0.2011922 -0.0373387 -0.1782766 2.9636850 36 Cr 2.6082828 -0.1196658 0.4232755 -0.0567010 2.5751021 0.2011922 0.0373387 -0.1782766 2.9636850 37 Cr 2.6082828 0.1196658 0.4232755 0.0567010 2.5751021 -0.2011922 0.0373387 0.1782766 2.9636850 38 Cr 2.6082828 -0.1196658 -0.4232755 -0.0567010 2.5751021 -0.2011922 -0.0373387 0.1782766 2.9636850 39 Cr 2.6082828 0.1196658 -0.4232755 0.0567010 2.5751021 0.2011922 -0.0373387 -0.1782766 2.9636850 40 Cr 2.6082828 -0.1196658 0.4232755 -0.0567010 2.5751021 0.2011922 0.0373387 -0.1782766 2.9636850 41 Sr 2.9670553 0.2432471 0.0119293 0.2000726 2.0633641 -0.1801261 0.0328851 -0.2989443 2.5210350 42 Sr 1.7396607 -0.1256410 0.3232042 -0.2512895 2.7818224 -0.0705511 0.5160503 -0.0614929 2.9870927 43 Sr 1.7396607 0.1256410 0.3232042 0.2512895 2.7818224 0.0705511 0.5160503 0.0614929 2.9870927 44 Sr 1.7396607 -0.1256410 -0.3232042 -0.2512895 2.7818224 0.0705511 -0.5160503 0.0614929 2.9870927 45 Sr 1.7396607 0.1256410 -0.3232042 0.2512895 2.7818224 -0.0705511 -0.5160503 -0.0614929 2.9870927 46 Sr 1.7396607 -0.1256410 0.3232042 -0.2512895 2.7818224 -0.0705511 0.5160503 -0.0614929 2.9870927 47 Sr 1.7396607 0.1256410 0.3232042 0.2512895 2.7818224 0.0705511 0.5160503 0.0614929 2.9870927 48 Sr 1.7396607 -0.1256410 -0.3232042 -0.2512895 2.7818224 0.0705511 -0.5160503 0.0614929 2.9870927 49 Sr 1.7396607 0.1256410 -0.3232042 0.2512895 2.7818224 -0.0705511 -0.5160503 -0.0614929 2.9870927 50 Sr 2.9670553 -0.2432471 -0.0119293 -0.2000726 2.0633641 -0.1801261 -0.0328851 -0.2989443 2.5210350 51 Sr 2.9670553 0.2432471 -0.0119293 0.2000726 2.0633641 0.1801261 -0.0328851 0.2989443 2.5210350 52 Sr 2.9670553 -0.2432471 0.0119293 -0.2000726 2.0633641 0.1801261 0.0328851 0.2989443 2.5210350 53 Sr 2.9670553 0.2432471 0.0119293 0.2000726 2.0633641 -0.1801261 0.0328851 -0.2989443 2.5210350 54 Sr 2.9670553 -0.2432471 -0.0119293 -0.2000726 2.0633641 -0.1801261 -0.0328851 -0.2989443 2.5210350 55 Sr 2.9670553 0.2432471 -0.0119293 0.2000726 2.0633641 0.1801261 -0.0328851 0.2989443 2.5210350 56 Sr 2.9670553 -0.2432471 0.0119293 -0.2000726 2.0633641 0.1801261 0.0328851 0.2989443 2.5210350 57 Sr 2.5488726 0.2583521 -0.1833654 0.3210338 2.2398455 0.2252093 -0.2643599 0.2372031 2.1733526 58 Sr 2.5488726 -0.2583521 0.1833654 -0.3210338 2.2398455 0.2252093 0.2643599 0.2372031 2.1733526 59 Sr 2.5488726 0.2583521 0.1833654 0.3210338 2.2398455 -0.2252093 0.2643599 -0.2372031 2.1733526 60 Sr 2.5488726 -0.2583521 -0.1833654 -0.3210338 2.2398455 -0.2252093 -0.2643599 -0.2372031 2.1733526 61 Sr 2.5488726 0.2583521 -0.1833654 0.3210338 2.2398455 0.2252093 -0.2643599 0.2372031 2.1733526 62 Sr 2.5488726 -0.2583521 0.1833654 -0.3210338 2.2398455 0.2252093 0.2643599 0.2372031 2.1733526 63 Sr 2.5488726 0.2583521 0.1833654 0.3210338 2.2398455 -0.2252093 0.2643599 -0.2372031 2.1733526 64 Sr 2.5488726 -0.2583521 -0.1833654 -0.3210338 2.2398455 -0.2252093 -0.2643599 -0.2372031 2.1733526 ---------------------------------------------------------------------------- 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 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:20:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:20:17]------------------------- 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 9.479357360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161629899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.114045129999999 Atomic positions (fractional): 1 N 0.78486266905936 0.32695037183895 0.23180433965899 14.007 2 N 0.28486266905936 0.17304962816105 0.76819566034101 14.007 3 N 0.71513733094064 0.67304962816105 0.73180433965899 14.007 4 N 0.21513733094064 0.82695037183895 0.26819566034101 14.007 5 N 0.21513733094064 0.67304962816105 0.76819566034101 14.007 6 N 0.71513733094064 0.82695037183895 0.23180433965899 14.007 7 N 0.28486266905936 0.32695037183895 0.26819566034101 14.007 8 N 0.78486266905936 0.17304962816105 0.73180433965899 14.007 9 N 0.81173519383648 0.03235360285515 0.49766923261812 14.007 10 N 0.31173519383648 0.46764639714485 0.50233076738188 14.007 11 N 0.68826480616352 0.96764639714485 0.99766923261812 14.007 12 N 0.18826480616352 0.53235360285515 0.00233076738188 14.007 13 N 0.18826480616352 0.96764639714485 0.50233076738188 14.007 14 N 0.68826480616352 0.53235360285515 0.49766923261812 14.007 15 N 0.31173519383648 0.03235360285515 0.00233076738188 14.007 16 N 0.61996568074043 0.27933044978731 0.00087480007222 14.007 17 N 0.56645863895647 0.48965635833980 0.15335090764767 14.007 18 N 0.06645863895647 0.01034364166020 0.84664909235233 14.007 19 N 0.93354136104353 0.51034364166020 0.65335090764767 14.007 20 N 0.43354136104353 0.98965635833980 0.34664909235233 14.007 21 N 0.43354136104353 0.51034364166020 0.84664909235233 14.007 22 N 0.93354136104353 0.98965635833980 0.15335090764767 14.007 23 N 0.06645863895647 0.48965635833980 0.34664909235233 14.007 24 N 0.56645863895647 0.01034364166020 0.65335090764767 14.007 25 N 0.61996568074043 0.22066955021269 0.50087480007221 14.007 26 N 0.11996568074043 0.27933044978731 0.49912519992778 14.007 27 N 0.88003431925957 0.77933044978731 0.00087480007222 14.007 28 N 0.38003431925957 0.72066955021269 0.99912519992779 14.007 29 N 0.38003431925957 0.77933044978731 0.49912519992778 14.007 30 N 0.88003431925957 0.72066955021269 0.50087480007221 14.007 31 N 0.11996568074043 0.22066955021269 0.99912519992779 14.007 32 N 0.81173519383648 0.46764639714485 0.99766923261812 14.007 33 Cr 0.69463944924077 0.38879973836496 0.09830098000959 51.996 34 Cr 0.19463944924077 0.11120026163504 0.90169901999041 51.996 35 Cr 0.80536055075923 0.61120026163504 0.59830098000959 51.996 36 Cr 0.30536055075924 0.88879973836496 0.40169901999041 51.996 37 Cr 0.30536055075924 0.61120026163504 0.90169901999041 51.996 38 Cr 0.80536055075923 0.88879973836496 0.09830098000959 51.996 39 Cr 0.19463944924077 0.38879973836496 0.40169901999041 51.996 40 Cr 0.69463944924077 0.11120026163504 0.59830098000959 51.996 41 Sr 0.52825759514320 0.39381153980845 0.37143691998672 87.620 42 Sr 0.19654282808564 0.38658808507104 0.71776071214969 87.620 43 Sr 0.80345717191436 0.88658808507104 0.78223928785031 87.620 44 Sr 0.30345717191436 0.61341191492896 0.21776071214969 87.620 45 Sr 0.30345717191436 0.88658808507104 0.71776071214969 87.620 46 Sr 0.80345717191436 0.61341191492896 0.28223928785031 87.620 47 Sr 0.19654282808564 0.11341191492896 0.21776071214969 87.620 48 Sr 0.69654282808564 0.38658808507104 0.78223928785031 87.620 49 Sr 0.69654282808564 0.11341191492896 0.28223928785031 87.620 50 Sr 0.02825759514320 0.10618846019156 0.62856308001328 87.620 51 Sr 0.97174240485680 0.60618846019156 0.87143691998672 87.620 52 Sr 0.47174240485681 0.89381153980844 0.12856308001328 87.620 53 Sr 0.47174240485681 0.60618846019156 0.62856308001328 87.620 54 Sr 0.97174240485680 0.89381153980844 0.37143691998672 87.620 55 Sr 0.02825759514320 0.39381153980845 0.12856308001328 87.620 56 Sr 0.52825759514320 0.10618846019156 0.87143691998672 87.620 57 Sr 0.87148041167877 0.35517214634953 0.47351930449499 87.620 58 Sr 0.37148041167877 0.14482785365046 0.52648069550501 87.620 59 Sr 0.62851958832123 0.64482785365047 0.97351930449499 87.620 60 Sr 0.12851958832123 0.85517214634953 0.02648069550501 87.620 61 Sr 0.12851958832123 0.64482785365047 0.52648069550501 87.620 62 Sr 0.62851958832123 0.85517214634953 0.47351930449499 87.620 63 Sr 0.37148041167877 0.35517214634953 0.02648069550501 87.620 64 Sr 0.87148041167877 0.14482785365046 0.97351930449499 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.958714720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.161629899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.114045129999999 Atomic positions (fractional): 1 N 0.39243133452968 0.32695037183895 0.23180433965899 14.007 > 1 2 N 0.89243133452968 0.32695037183895 0.23180433965899 14.007 > 1 3 N 0.14243133452968 0.17304962816105 0.76819566034101 14.007 > 3 4 N 0.64243133452968 0.17304962816105 0.76819566034101 14.007 > 3 5 N 0.35756866547032 0.67304962816105 0.73180433965899 14.007 > 5 6 N 0.85756866547032 0.67304962816105 0.73180433965899 14.007 > 5 7 N 0.10756866547032 0.82695037183895 0.26819566034101 14.007 > 7 8 N 0.60756866547032 0.82695037183895 0.26819566034101 14.007 > 7 9 N 0.10756866547032 0.67304962816105 0.76819566034101 14.007 > 9 10 N 0.60756866547032 0.67304962816105 0.76819566034101 14.007 > 9 11 N 0.35756866547032 0.82695037183895 0.23180433965899 14.007 > 11 12 N 0.85756866547032 0.82695037183895 0.23180433965899 14.007 > 11 13 N 0.14243133452968 0.32695037183895 0.26819566034101 14.007 > 13 14 N 0.64243133452968 0.32695037183895 0.26819566034101 14.007 > 13 15 N 0.39243133452968 0.17304962816105 0.73180433965899 14.007 > 15 16 N 0.89243133452968 0.17304962816105 0.73180433965899 14.007 > 15 17 N 0.40586759691824 0.03235360285515 0.49766923261812 14.007 > 17 18 N 0.90586759691824 0.03235360285515 0.49766923261812 14.007 > 17 19 N 0.15586759691824 0.46764639714485 0.50233076738188 14.007 > 19 20 N 0.65586759691824 0.46764639714485 0.50233076738188 14.007 > 19 21 N 0.34413240308176 0.96764639714485 0.99766923261812 14.007 > 21 22 N 0.84413240308176 0.96764639714485 0.99766923261812 14.007 > 21 23 N 0.09413240308176 0.53235360285515 0.00233076738188 14.007 > 23 24 N 0.59413240308176 0.53235360285515 0.00233076738188 14.007 > 23 25 N 0.09413240308176 0.96764639714485 0.50233076738188 14.007 > 25 26 N 0.59413240308176 0.96764639714485 0.50233076738188 14.007 > 25 27 N 0.34413240308176 0.53235360285515 0.49766923261812 14.007 > 27 28 N 0.84413240308176 0.53235360285515 0.49766923261812 14.007 > 27 29 N 0.15586759691824 0.03235360285515 0.00233076738188 14.007 > 29 30 N 0.65586759691824 0.03235360285515 0.00233076738188 14.007 > 29 31 N 0.30998284037021 0.27933044978731 0.00087480007222 14.007 > 31 32 N 0.80998284037021 0.27933044978731 0.00087480007222 14.007 > 31 33 N 0.28322931947823 0.48965635833980 0.15335090764767 14.007 > 33 34 N 0.78322931947823 0.48965635833980 0.15335090764767 14.007 > 33 35 N 0.03322931947824 0.01034364166020 0.84664909235233 14.007 > 35 36 N 0.53322931947824 0.01034364166020 0.84664909235233 14.007 > 35 37 N 0.46677068052177 0.51034364166020 0.65335090764767 14.007 > 37 38 N 0.96677068052177 0.51034364166020 0.65335090764767 14.007 > 37 39 N 0.21677068052177 0.98965635833980 0.34664909235233 14.007 > 39 40 N 0.71677068052177 0.98965635833980 0.34664909235233 14.007 > 39 41 N 0.21677068052177 0.51034364166020 0.84664909235233 14.007 > 41 42 N 0.71677068052177 0.51034364166020 0.84664909235233 14.007 > 41 43 N 0.46677068052177 0.98965635833980 0.15335090764767 14.007 > 43 44 N 0.96677068052177 0.98965635833980 0.15335090764767 14.007 > 43 45 N 0.03322931947824 0.48965635833980 0.34664909235233 14.007 > 45 46 N 0.53322931947824 0.48965635833980 0.34664909235233 14.007 > 45 47 N 0.28322931947823 0.01034364166020 0.65335090764767 14.007 > 47 48 N 0.78322931947823 0.01034364166020 0.65335090764767 14.007 > 47 49 N 0.30998284037021 0.22066955021269 0.50087480007221 14.007 > 49 50 N 0.80998284037021 0.22066955021269 0.50087480007221 14.007 > 49 51 N 0.05998284037021 0.27933044978731 0.49912519992778 14.007 > 51 52 N 0.55998284037021 0.27933044978731 0.49912519992778 14.007 > 51 53 N 0.44001715962979 0.77933044978731 0.00087480007222 14.007 > 53 54 N 0.94001715962979 0.77933044978731 0.00087480007222 14.007 > 53 55 N 0.19001715962979 0.72066955021269 0.99912519992779 14.007 > 55 56 N 0.69001715962979 0.72066955021269 0.99912519992779 14.007 > 55 57 N 0.19001715962979 0.77933044978731 0.49912519992778 14.007 > 57 58 N 0.69001715962979 0.77933044978731 0.49912519992778 14.007 > 57 59 N 0.44001715962979 0.72066955021269 0.50087480007221 14.007 > 59 60 N 0.94001715962979 0.72066955021269 0.50087480007221 14.007 > 59 61 N 0.05998284037021 0.22066955021269 0.99912519992779 14.007 > 61 62 N 0.55998284037021 0.22066955021269 0.99912519992779 14.007 > 61 63 N 0.40586759691824 0.46764639714485 0.99766923261812 14.007 > 63 64 N 0.90586759691824 0.46764639714485 0.99766923261812 14.007 > 63 65 Cr 0.34731972462038 0.38879973836496 0.09830098000959 51.996 > 65 66 Cr 0.84731972462038 0.38879973836496 0.09830098000959 51.996 > 65 67 Cr 0.09731972462038 0.11120026163504 0.90169901999041 51.996 > 67 68 Cr 0.59731972462038 0.11120026163504 0.90169901999041 51.996 > 67 69 Cr 0.40268027537962 0.61120026163504 0.59830098000959 51.996 > 69 70 Cr 0.90268027537962 0.61120026163504 0.59830098000959 51.996 > 69 71 Cr 0.15268027537962 0.88879973836496 0.40169901999041 51.996 > 71 72 Cr 0.65268027537962 0.88879973836496 0.40169901999041 51.996 > 71 73 Cr 0.15268027537962 0.61120026163504 0.90169901999041 51.996 > 73 74 Cr 0.65268027537962 0.61120026163504 0.90169901999041 51.996 > 73 75 Cr 0.40268027537962 0.88879973836496 0.09830098000959 51.996 > 75 76 Cr 0.90268027537962 0.88879973836496 0.09830098000959 51.996 > 75 77 Cr 0.09731972462038 0.38879973836496 0.40169901999041 51.996 > 77 78 Cr 0.59731972462038 0.38879973836496 0.40169901999041 51.996 > 77 79 Cr 0.34731972462038 0.11120026163504 0.59830098000959 51.996 > 79 80 Cr 0.84731972462038 0.11120026163504 0.59830098000959 51.996 > 79 81 Sr 0.26412879757160 0.39381153980845 0.37143691998672 87.620 > 81 82 Sr 0.76412879757160 0.39381153980845 0.37143691998672 87.620 > 81 83 Sr 0.09827141404282 0.38658808507104 0.71776071214969 87.620 > 83 84 Sr 0.59827141404282 0.38658808507104 0.71776071214969 87.620 > 83 85 Sr 0.40172858595718 0.88658808507104 0.78223928785031 87.620 > 85 86 Sr 0.90172858595718 0.88658808507104 0.78223928785031 87.620 > 85 87 Sr 0.15172858595718 0.61341191492896 0.21776071214969 87.620 > 87 88 Sr 0.65172858595718 0.61341191492896 0.21776071214969 87.620 > 87 89 Sr 0.15172858595718 0.88658808507104 0.71776071214969 87.620 > 89 90 Sr 0.65172858595718 0.88658808507104 0.71776071214969 87.620 > 89 91 Sr 0.40172858595718 0.61341191492896 0.28223928785031 87.620 > 91 92 Sr 0.90172858595718 0.61341191492896 0.28223928785031 87.620 > 91 93 Sr 0.09827141404282 0.11341191492896 0.21776071214969 87.620 > 93 94 Sr 0.59827141404282 0.11341191492896 0.21776071214969 87.620 > 93 95 Sr 0.34827141404282 0.38658808507104 0.78223928785031 87.620 > 95 96 Sr 0.84827141404282 0.38658808507104 0.78223928785031 87.620 > 95 97 Sr 0.34827141404282 0.11341191492896 0.28223928785031 87.620 > 97 98 Sr 0.84827141404282 0.11341191492896 0.28223928785031 87.620 > 97 99 Sr 0.01412879757160 0.10618846019156 0.62856308001328 87.620 > 99 100 Sr 0.51412879757160 0.10618846019156 0.62856308001328 87.620 > 99 101 Sr 0.48587120242840 0.60618846019156 0.87143691998672 87.620 > 101 102 Sr 0.98587120242840 0.60618846019156 0.87143691998672 87.620 > 101 103 Sr 0.23587120242840 0.89381153980844 0.12856308001328 87.620 > 103 104 Sr 0.73587120242840 0.89381153980844 0.12856308001328 87.620 > 103 105 Sr 0.23587120242840 0.60618846019156 0.62856308001328 87.620 > 105 106 Sr 0.73587120242840 0.60618846019156 0.62856308001328 87.620 > 105 107 Sr 0.48587120242840 0.89381153980844 0.37143691998672 87.620 > 107 108 Sr 0.98587120242840 0.89381153980844 0.37143691998672 87.620 > 107 109 Sr 0.01412879757160 0.39381153980845 0.12856308001328 87.620 > 109 110 Sr 0.51412879757160 0.39381153980845 0.12856308001328 87.620 > 109 111 Sr 0.26412879757160 0.10618846019156 0.87143691998672 87.620 > 111 112 Sr 0.76412879757160 0.10618846019156 0.87143691998672 87.620 > 111 113 Sr 0.43574020583938 0.35517214634953 0.47351930449499 87.620 > 113 114 Sr 0.93574020583938 0.35517214634953 0.47351930449499 87.620 > 113 115 Sr 0.18574020583938 0.14482785365046 0.52648069550501 87.620 > 115 116 Sr 0.68574020583938 0.14482785365046 0.52648069550501 87.620 > 115 117 Sr 0.31425979416062 0.64482785365047 0.97351930449499 87.620 > 117 118 Sr 0.81425979416062 0.64482785365047 0.97351930449499 87.620 > 117 119 Sr 0.06425979416062 0.85517214634953 0.02648069550501 87.620 > 119 120 Sr 0.56425979416062 0.85517214634953 0.02648069550501 87.620 > 119 121 Sr 0.06425979416062 0.64482785365047 0.52648069550501 87.620 > 121 122 Sr 0.56425979416062 0.64482785365047 0.52648069550501 87.620 > 121 123 Sr 0.31425979416062 0.85517214634953 0.47351930449499 87.620 > 123 124 Sr 0.81425979416062 0.85517214634953 0.47351930449499 87.620 > 123 125 Sr 0.18574020583938 0.35517214634953 0.02648069550501 87.620 > 125 126 Sr 0.68574020583938 0.35517214634953 0.02648069550501 87.620 > 125 127 Sr 0.43574020583938 0.14482785365046 0.97351930449499 87.620 > 127 128 Sr 0.93574020583938 0.14482785365046 0.97351930449499 87.620 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9315208 0.0000000 0.0000000 0.0000000 5.9323583 0.0000000 0.0000000 0.0000000 6.3134066 -------------------------- Born effective charges -------------------------- 1 N -2.1894506 0.2099981 -1.0859703 0.3094211 -2.0408567 0.9521128 -0.8604603 0.9559108 -3.4572966 2 N -2.1894506 -0.2099981 1.0859703 -0.3094211 -2.0408567 0.9521128 0.8604603 0.9559108 -3.4572966 3 N -2.1894506 0.2099981 1.0859703 0.3094211 -2.0408567 -0.9521128 0.8604603 -0.9559108 -3.4572966 4 N -2.1894506 -0.2099981 -1.0859703 -0.3094211 -2.0408567 -0.9521128 -0.8604603 -0.9559108 -3.4572966 5 N -2.1894506 0.2099981 -1.0859703 0.3094211 -2.0408567 0.9521128 -0.8604603 0.9559108 -3.4572966 6 N -2.1894506 -0.2099981 1.0859703 -0.3094211 -2.0408567 0.9521128 0.8604603 0.9559108 -3.4572966 7 N -2.1894506 0.2099981 1.0859703 0.3094211 -2.0408567 -0.9521128 0.8604603 -0.9559108 -3.4572966 8 N -2.1894506 -0.2099981 -1.0859703 -0.3094211 -2.0408567 -0.9521128 -0.8604603 -0.9559108 -3.4572966 9 N -2.7460893 0.8489958 0.7964165 0.9925081 -2.2076349 -1.0404712 0.8784030 -0.9254581 -2.5789676 10 N -2.7460893 -0.8489958 -0.7964165 -0.9925081 -2.2076349 -1.0404712 -0.8784030 -0.9254581 -2.5789676 11 N -2.7460893 0.8489958 -0.7964165 0.9925081 -2.2076349 1.0404712 -0.8784030 0.9254581 -2.5789676 12 N -2.7460893 -0.8489958 0.7964165 -0.9925081 -2.2076349 1.0404712 0.8784030 0.9254581 -2.5789676 13 N -2.7460893 0.8489958 0.7964165 0.9925081 -2.2076349 -1.0404712 0.8784030 -0.9254581 -2.5789676 14 N -2.7460893 -0.8489958 -0.7964165 -0.9925081 -2.2076349 -1.0404712 -0.8784030 -0.9254581 -2.5789676 15 N -2.7460893 0.8489958 -0.7964165 0.9925081 -2.2076349 1.0404712 -0.8784030 0.9254581 -2.5789676 16 N -2.1308210 -0.7556540 -0.8332505 -0.7773016 -3.0429821 -1.3134765 -0.6748317 -1.4426568 -2.4761433 17 N -2.7975104 0.9574106 0.3868587 1.1538968 -2.3686602 -0.1582173 0.8435791 -0.2745567 -2.1327579 18 N -2.7975104 -0.9574106 -0.3868587 -1.1538968 -2.3686602 -0.1582173 -0.8435791 -0.2745567 -2.1327579 19 N -2.7975104 0.9574106 -0.3868587 1.1538968 -2.3686602 0.1582173 -0.8435791 0.2745567 -2.1327579 20 N -2.7975104 -0.9574106 0.3868587 -1.1538968 -2.3686602 0.1582173 0.8435791 0.2745567 -2.1327579 21 N -2.7975104 0.9574106 0.3868587 1.1538968 -2.3686602 -0.1582173 0.8435791 -0.2745567 -2.1327579 22 N -2.7975104 -0.9574106 -0.3868587 -1.1538968 -2.3686602 -0.1582173 -0.8435791 -0.2745567 -2.1327579 23 N -2.7975104 0.9574106 -0.3868587 1.1538968 -2.3686602 0.1582173 -0.8435791 0.2745567 -2.1327579 24 N -2.7975104 -0.9574106 0.3868587 -1.1538968 -2.3686602 0.1582173 0.8435791 0.2745567 -2.1327579 25 N -2.1308210 0.7556540 -0.8332505 0.7773016 -3.0429821 1.3134765 -0.6748317 1.4426568 -2.4761433 26 N -2.1308210 -0.7556540 0.8332505 -0.7773016 -3.0429821 1.3134765 0.6748317 1.4426568 -2.4761433 27 N -2.1308210 0.7556540 0.8332505 0.7773016 -3.0429821 -1.3134765 0.6748317 -1.4426568 -2.4761433 28 N -2.1308210 -0.7556540 -0.8332505 -0.7773016 -3.0429821 -1.3134765 -0.6748317 -1.4426568 -2.4761433 29 N -2.1308210 0.7556540 -0.8332505 0.7773016 -3.0429821 1.3134765 -0.6748317 1.4426568 -2.4761433 30 N -2.1308210 -0.7556540 0.8332505 -0.7773016 -3.0429821 1.3134765 0.6748317 1.4426568 -2.4761433 31 N -2.1308210 0.7556540 0.8332505 0.7773016 -3.0429821 -1.3134765 0.6748317 -1.4426568 -2.4761433 32 N -2.7460893 -0.8489958 0.7964165 -0.9925081 -2.2076349 1.0404712 0.8784030 0.9254581 -2.5789676 33 Cr 2.6082828 0.1196658 0.4232755 0.0567010 2.5751021 -0.2011922 0.0373387 0.1782766 2.9636850 34 Cr 2.6082828 -0.1196658 -0.4232755 -0.0567010 2.5751021 -0.2011922 -0.0373387 0.1782766 2.9636850 35 Cr 2.6082828 0.1196658 -0.4232755 0.0567010 2.5751021 0.2011922 -0.0373387 -0.1782766 2.9636850 36 Cr 2.6082828 -0.1196658 0.4232755 -0.0567010 2.5751021 0.2011922 0.0373387 -0.1782766 2.9636850 37 Cr 2.6082828 0.1196658 0.4232755 0.0567010 2.5751021 -0.2011922 0.0373387 0.1782766 2.9636850 38 Cr 2.6082828 -0.1196658 -0.4232755 -0.0567010 2.5751021 -0.2011922 -0.0373387 0.1782766 2.9636850 39 Cr 2.6082828 0.1196658 -0.4232755 0.0567010 2.5751021 0.2011922 -0.0373387 -0.1782766 2.9636850 40 Cr 2.6082828 -0.1196658 0.4232755 -0.0567010 2.5751021 0.2011922 0.0373387 -0.1782766 2.9636850 41 Sr 2.9670553 0.2432471 0.0119293 0.2000726 2.0633641 -0.1801261 0.0328851 -0.2989443 2.5210350 42 Sr 1.7396607 -0.1256410 0.3232042 -0.2512895 2.7818224 -0.0705511 0.5160503 -0.0614929 2.9870927 43 Sr 1.7396607 0.1256410 0.3232042 0.2512895 2.7818224 0.0705511 0.5160503 0.0614929 2.9870927 44 Sr 1.7396607 -0.1256410 -0.3232042 -0.2512895 2.7818224 0.0705511 -0.5160503 0.0614929 2.9870927 45 Sr 1.7396607 0.1256410 -0.3232042 0.2512895 2.7818224 -0.0705511 -0.5160503 -0.0614929 2.9870927 46 Sr 1.7396607 -0.1256410 0.3232042 -0.2512895 2.7818224 -0.0705511 0.5160503 -0.0614929 2.9870927 47 Sr 1.7396607 0.1256410 0.3232042 0.2512895 2.7818224 0.0705511 0.5160503 0.0614929 2.9870927 48 Sr 1.7396607 -0.1256410 -0.3232042 -0.2512895 2.7818224 0.0705511 -0.5160503 0.0614929 2.9870927 49 Sr 1.7396607 0.1256410 -0.3232042 0.2512895 2.7818224 -0.0705511 -0.5160503 -0.0614929 2.9870927 50 Sr 2.9670553 -0.2432471 -0.0119293 -0.2000726 2.0633641 -0.1801261 -0.0328851 -0.2989443 2.5210350 51 Sr 2.9670553 0.2432471 -0.0119293 0.2000726 2.0633641 0.1801261 -0.0328851 0.2989443 2.5210350 52 Sr 2.9670553 -0.2432471 0.0119293 -0.2000726 2.0633641 0.1801261 0.0328851 0.2989443 2.5210350 53 Sr 2.9670553 0.2432471 0.0119293 0.2000726 2.0633641 -0.1801261 0.0328851 -0.2989443 2.5210350 54 Sr 2.9670553 -0.2432471 -0.0119293 -0.2000726 2.0633641 -0.1801261 -0.0328851 -0.2989443 2.5210350 55 Sr 2.9670553 0.2432471 -0.0119293 0.2000726 2.0633641 0.1801261 -0.0328851 0.2989443 2.5210350 56 Sr 2.9670553 -0.2432471 0.0119293 -0.2000726 2.0633641 0.1801261 0.0328851 0.2989443 2.5210350 57 Sr 2.5488726 0.2583521 -0.1833654 0.3210338 2.2398455 0.2252093 -0.2643599 0.2372031 2.1733526 58 Sr 2.5488726 -0.2583521 0.1833654 -0.3210338 2.2398455 0.2252093 0.2643599 0.2372031 2.1733526 59 Sr 2.5488726 0.2583521 0.1833654 0.3210338 2.2398455 -0.2252093 0.2643599 -0.2372031 2.1733526 60 Sr 2.5488726 -0.2583521 -0.1833654 -0.3210338 2.2398455 -0.2252093 -0.2643599 -0.2372031 2.1733526 61 Sr 2.5488726 0.2583521 -0.1833654 0.3210338 2.2398455 0.2252093 -0.2643599 0.2372031 2.1733526 62 Sr 2.5488726 -0.2583521 0.1833654 -0.3210338 2.2398455 0.2252093 0.2643599 0.2372031 2.1733526 63 Sr 2.5488726 0.2583521 0.1833654 0.3210338 2.2398455 -0.2252093 0.2643599 -0.2372031 2.1733526 64 Sr 2.5488726 -0.2583521 -0.1833654 -0.3210338 2.2398455 -0.2252093 -0.2643599 -0.2372031 2.1733526 ---------------------------------------------------------------------------- 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 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 4 5 ] 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: 0.41, Number of G-points: 295, Lambda: 0.10 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: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-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 1.034 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.161 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.449 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 4.821 ( 0.000 0.000 0.000) 0.000 4.883 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.354 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.403 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.635 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.916 ( 0.000 0.000 0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.418 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.633 ( 0.000 0.000 0.000) 0.000 6.643 ( 0.000 0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.935 ( 0.000 0.000 0.000) 0.000 7.196 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.709 ( 0.000 0.000 0.000) 0.000 7.739 ( 0.000 0.000 0.000) 0.000 7.754 ( 0.000 0.000 0.000) 0.000 7.788 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.957 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 7.999 ( 0.000 0.000 0.000) 0.000 8.010 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.187 ( 0.000 0.000 0.000) 0.000 8.233 ( 0.000 0.000 0.000) 0.000 8.311 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 0.000) 0.000 8.578 ( 0.000 0.000 0.000) 0.000 8.652 ( 0.000 0.000 0.000) 0.000 8.886 ( 0.000 0.000 0.000) 0.000 9.044 ( 0.000 0.000 0.000) 0.000 9.147 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 9.264 ( 0.000 0.000 0.000) 0.000 11.932 ( 0.000 0.000 0.000) 0.000 11.946 ( 0.000 0.000 0.000) 0.000 12.044 ( 0.000 0.000 0.000) 0.000 12.100 ( 0.000 0.000 0.000) 0.000 12.103 ( 0.000 0.000 0.000) 0.000 12.141 ( 0.000 0.000 0.000) 0.000 12.306 ( 0.000 0.000 0.000) 0.000 12.326 ( 0.000 0.000 0.000) 0.000 12.352 ( 0.000 0.000 0.000) 0.000 12.413 ( 0.000 0.000 0.000) 0.000 12.416 ( 0.000 0.000 0.000) 0.000 12.583 ( 0.000 0.000 0.000) 0.000 12.651 ( 0.000 0.000 0.000) 0.000 12.667 ( 0.000 0.000 0.000) 0.000 12.913 ( 0.000 0.000 0.000) 0.000 12.920 ( 0.000 0.000 0.000) 0.000 12.995 ( 0.000 0.000 0.000) 0.000 13.068 ( 0.000 0.000 0.000) 0.000 13.185 ( 0.000 0.000 0.000) 0.000 13.270 ( 0.000 0.000 0.000) 0.000 13.293 ( 0.000 0.000 0.000) 0.000 13.300 ( 0.000 0.000 0.000) 0.000 13.319 ( 0.000 0.000 0.000) 0.000 13.319 ( 0.000 0.000 0.000) 0.000 13.414 ( 0.000 0.000 0.000) 0.000 13.473 ( 0.000 0.000 0.000) 0.000 13.572 ( 0.000 0.000 0.000) 0.000 13.576 ( 0.000 0.000 0.000) 0.000 13.620 ( 0.000 0.000 0.000) 0.000 13.655 ( 0.000 0.000 0.000) 0.000 13.727 ( 0.000 0.000 0.000) 0.000 13.914 ( 0.000 0.000 0.000) 0.000 14.174 ( 0.000 0.000 0.000) 0.000 14.303 ( 0.000 0.000 0.000) 0.000 14.339 ( 0.000 0.000 0.000) 0.000 14.432 ( 0.000 0.000 0.000) 0.000 14.468 ( 0.000 0.000 0.000) 0.000 14.502 ( 0.000 0.000 0.000) 0.000 14.784 ( 0.000 0.000 0.000) 0.000 14.827 ( 0.000 0.000 0.000) 0.000 21.715 ( 0.000 0.000 0.000) 0.000 21.771 ( 0.000 0.000 0.000) 0.000 21.921 ( 0.000 0.000 0.000) 0.000 21.960 ( 0.000 0.000 0.000) 0.000 21.975 ( 0.000 0.000 0.000) 0.000 22.023 ( 0.000 0.000 0.000) 0.000 22.312 ( 0.000 0.000 0.000) 0.000 22.486 ( 0.000 0.000 0.000) 0.000 22.711 ( 0.000 0.000 0.000) 0.000 22.739 ( 0.000 0.000 0.000) 0.000 22.801 ( 0.000 0.000 0.000) 0.000 22.836 ( 0.000 0.000 0.000) 0.000 22.855 ( 0.000 0.000 0.000) 0.000 22.863 ( 0.000 0.000 0.000) 0.000 22.865 ( 0.000 0.000 0.000) 0.000 23.113 ( 0.000 0.000 0.000) 0.000 23.393 ( 0.000 0.000 0.000) 0.000 23.463 ( 0.000 0.000 0.000) 0.000 24.045 ( 0.000 0.000 0.000) 0.000 24.188 ( 0.000 0.000 0.000) 0.000 24.254 ( 0.000 0.000 0.000) 0.000 24.363 ( 0.000 0.000 0.000) 0.000 24.523 ( 0.000 0.000 0.000) 0.000 24.812 ( 0.000 0.000 0.000) 0.000 25.555 ( 0.000 0.000 0.000) 0.000 25.611 ( 0.000 0.000 0.000) 0.000 25.644 ( 0.000 0.000 0.000) 0.000 25.658 ( 0.000 0.000 0.000) 0.000 25.694 ( 0.000 0.000 0.000) 0.000 25.804 ( 0.000 0.000 0.000) 0.000 25.920 ( 0.000 0.000 0.000) 0.000 26.019 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 27.720 0.000 0.000) 27.720 0.666 ( 31.488 0.000 0.000) 31.488 1.145 ( 50.081 0.000 0.000) 50.081 1.156 ( 10.015 0.000 0.000) 10.015 1.607 ( -0.328 0.000 0.000) 0.328 1.741 ( 6.197 0.000 0.000) 6.197 2.112 ( -7.840 0.000 0.000) 7.840 2.184 ( 3.596 0.000 0.000) 3.596 2.220 ( 4.178 0.000 0.000) 4.178 2.222 ( -7.171 0.000 0.000) 7.171 2.333 ( -0.322 0.000 0.000) 0.322 2.384 ( -10.588 0.000 0.000) 10.588 2.444 ( 2.400 0.000 0.000) 2.400 2.569 ( -1.672 0.000 0.000) 1.672 2.581 ( -16.402 0.000 0.000) 16.402 2.627 ( -1.350 0.000 0.000) 1.350 2.654 ( 1.004 0.000 0.000) 1.004 2.742 ( 1.108 0.000 0.000) 1.108 2.746 ( 5.183 0.000 0.000) 5.183 2.767 ( 4.069 0.000 0.000) 4.069 2.863 ( 1.887 0.000 0.000) 1.887 2.893 ( 0.814 0.000 0.000) 0.814 2.931 ( 5.129 0.000 0.000) 5.129 3.019 ( -3.867 0.000 0.000) 3.867 3.051 ( -1.248 0.000 0.000) 1.248 3.115 ( 8.110 0.000 0.000) 8.110 3.143 ( 1.070 0.000 0.000) 1.070 3.225 ( 0.883 0.000 0.000) 0.883 3.241 ( -5.299 0.000 0.000) 5.299 3.357 ( 3.481 0.000 0.000) 3.481 3.368 ( 1.801 0.000 0.000) 1.801 3.403 ( 2.517 0.000 0.000) 2.517 3.442 ( -5.143 0.000 0.000) 5.143 3.542 ( 6.929 0.000 0.000) 6.929 3.744 ( -0.603 0.000 0.000) 0.603 3.788 ( 0.537 0.000 0.000) 0.537 3.815 ( 6.294 0.000 0.000) 6.294 3.816 ( -1.680 0.000 0.000) 1.680 3.831 ( 1.547 0.000 0.000) 1.547 3.884 ( -5.262 0.000 0.000) 5.262 3.983 ( 7.002 0.000 0.000) 7.002 4.021 ( -3.356 0.000 0.000) 3.356 4.063 ( -0.045 0.000 0.000) 0.045 4.080 ( -0.806 0.000 0.000) 0.806 4.080 ( 1.255 0.000 0.000) 1.255 4.129 ( 0.465 0.000 0.000) 0.465 4.225 ( 0.867 0.000 0.000) 0.867 4.235 ( -10.743 0.000 0.000) 10.743 4.278 ( 8.281 0.000 0.000) 8.281 4.414 ( 6.444 0.000 0.000) 6.444 4.426 ( 3.132 0.000 0.000) 3.132 4.442 ( 1.748 0.000 0.000) 1.748 4.444 ( -0.650 0.000 0.000) 0.650 4.449 ( 3.380 0.000 0.000) 3.380 4.508 ( 3.170 0.000 0.000) 3.170 4.584 ( 1.545 0.000 0.000) 1.545 4.588 ( -7.686 0.000 0.000) 7.686 4.592 ( 1.129 0.000 0.000) 1.129 4.715 ( -6.857 0.000 0.000) 6.857 4.779 ( -9.181 0.000 0.000) 9.181 4.780 ( -3.928 0.000 0.000) 3.928 4.849 ( -6.015 0.000 0.000) 6.015 4.910 ( -14.671 0.000 0.000) 14.671 4.925 ( -0.935 0.000 0.000) 0.935 4.998 ( -9.153 0.000 0.000) 9.153 5.051 ( -5.492 0.000 0.000) 5.492 5.134 ( -9.303 0.000 0.000) 9.303 5.186 ( 1.263 0.000 0.000) 1.263 5.253 ( -7.167 0.000 0.000) 7.167 5.253 ( 0.792 0.000 0.000) 0.792 5.396 ( 2.632 0.000 0.000) 2.632 5.442 ( -0.230 0.000 0.000) 0.230 5.481 ( -3.633 0.000 0.000) 3.633 5.586 ( 2.905 0.000 0.000) 2.905 5.619 ( -0.387 0.000 0.000) 0.387 5.734 ( -1.376 0.000 0.000) 1.376 5.799 ( -3.074 0.000 0.000) 3.074 5.839 ( -0.108 0.000 0.000) 0.108 5.878 ( 0.783 0.000 0.000) 0.783 5.894 ( -2.075 0.000 0.000) 2.075 5.897 ( 10.062 0.000 0.000) 10.062 5.958 ( 2.290 0.000 0.000) 2.290 6.035 ( -2.530 0.000 0.000) 2.530 6.179 ( 4.984 0.000 0.000) 4.984 6.255 ( 1.695 0.000 0.000) 1.695 6.390 ( -0.911 0.000 0.000) 0.911 6.488 ( -1.283 0.000 0.000) 1.283 6.520 ( 1.846 0.000 0.000) 1.846 6.650 ( 1.443 0.000 0.000) 1.443 6.676 ( -6.224 0.000 0.000) 6.224 6.708 ( 5.850 0.000 0.000) 5.850 6.738 ( -4.891 0.000 0.000) 4.891 6.801 ( 3.071 0.000 0.000) 3.071 6.891 ( -0.212 0.000 0.000) 0.212 6.925 ( -0.032 0.000 0.000) 0.032 7.226 ( -5.173 0.000 0.000) 5.173 7.481 ( 2.805 0.000 0.000) 2.805 7.656 ( -1.081 0.000 0.000) 1.081 7.719 ( 0.564 0.000 0.000) 0.564 7.745 ( -0.876 0.000 0.000) 0.876 7.793 ( -0.778 0.000 0.000) 0.778 7.803 ( -2.218 0.000 0.000) 2.218 7.844 ( 2.010 0.000 0.000) 2.010 7.939 ( -2.372 0.000 0.000) 2.372 8.014 ( 4.473 0.000 0.000) 4.473 8.058 ( 5.160 0.000 0.000) 5.160 8.203 ( 11.307 0.000 0.000) 11.307 8.215 ( 2.208 0.000 0.000) 2.208 8.224 ( 0.089 0.000 0.000) 0.089 8.293 ( -2.952 0.000 0.000) 2.952 8.314 ( -0.035 0.000 0.000) 0.035 8.603 ( 2.369 0.000 0.000) 2.369 8.675 ( -0.033 0.000 0.000) 0.033 8.734 ( 7.121 0.000 0.000) 7.121 8.920 ( 2.827 0.000 0.000) 2.827 8.977 ( -5.884 0.000 0.000) 5.884 9.121 ( -2.555 0.000 0.000) 2.555 9.185 ( 3.526 0.000 0.000) 3.526 9.220 ( -4.123 0.000 0.000) 4.123 9.571 ( -4.722 0.000 0.000) 4.722 11.916 ( -0.508 0.000 0.000) 0.508 11.968 ( 2.072 0.000 0.000) 2.072 12.012 ( -2.094 0.000 0.000) 2.094 12.104 ( -0.346 0.000 0.000) 0.346 12.115 ( 1.275 0.000 0.000) 1.275 12.174 ( 2.883 0.000 0.000) 2.883 12.292 ( -5.239 0.000 0.000) 5.239 12.303 ( -5.997 0.000 0.000) 5.997 12.306 ( -1.925 0.000 0.000) 1.925 12.380 ( 3.010 0.000 0.000) 3.010 12.513 ( 8.156 0.000 0.000) 8.156 12.515 ( -5.543 0.000 0.000) 5.543 12.640 ( -1.274 0.000 0.000) 1.274 12.683 ( 1.750 0.000 0.000) 1.750 12.889 ( -2.303 0.000 0.000) 2.303 12.930 ( 0.032 0.000 0.000) 0.032 13.020 ( 2.006 0.000 0.000) 2.006 13.143 ( 4.013 0.000 0.000) 4.013 13.203 ( 1.553 0.000 0.000) 1.553 13.243 ( -3.582 0.000 0.000) 3.582 13.314 ( 0.441 0.000 0.000) 0.441 13.322 ( 0.258 0.000 0.000) 0.258 13.328 ( 0.397 0.000 0.000) 0.397 13.331 ( 4.767 0.000 0.000) 4.767 13.343 ( -3.407 0.000 0.000) 3.407 13.552 ( -2.162 0.000 0.000) 2.162 13.553 ( -1.598 0.000 0.000) 1.598 13.582 ( -6.401 0.000 0.000) 6.401 13.609 ( 2.988 0.000 0.000) 2.988 13.703 ( 4.998 0.000 0.000) 4.998 13.751 ( 1.830 0.000 0.000) 1.830 13.886 ( -2.758 0.000 0.000) 2.758 14.182 ( 0.912 0.000 0.000) 0.912 14.296 ( -2.016 0.000 0.000) 2.016 14.338 ( -2.553 0.000 0.000) 2.553 14.366 ( -4.593 0.000 0.000) 4.593 14.537 ( 7.397 0.000 0.000) 7.397 14.647 ( 7.885 0.000 0.000) 7.885 14.806 ( 1.263 0.000 0.000) 1.263 14.836 ( 0.713 0.000 0.000) 0.713 21.750 ( 2.423 0.000 0.000) 2.423 21.762 ( -0.674 0.000 0.000) 0.674 21.828 ( -3.934 0.000 0.000) 3.934 21.903 ( -4.425 0.000 0.000) 4.425 22.035 ( 2.049 0.000 0.000) 2.049 22.128 ( 9.305 0.000 0.000) 9.305 22.323 ( 0.614 0.000 0.000) 0.614 22.574 ( -1.340 0.000 0.000) 1.340 22.694 ( -3.867 0.000 0.000) 3.867 22.719 ( -7.796 0.000 0.000) 7.796 22.796 ( -0.564 0.000 0.000) 0.564 22.829 ( -0.712 0.000 0.000) 0.712 22.864 ( 0.547 0.000 0.000) 0.547 22.947 ( 3.590 0.000 0.000) 3.590 23.105 ( -0.791 0.000 0.000) 0.791 23.230 ( -9.563 0.000 0.000) 9.563 23.579 ( 5.606 0.000 0.000) 5.606 23.830 ( -2.457 0.000 0.000) 2.457 24.102 ( 4.487 0.000 0.000) 4.487 24.248 ( -0.540 0.000 0.000) 0.540 24.371 ( 0.963 0.000 0.000) 0.963 24.512 ( -1.095 0.000 0.000) 1.095 24.838 ( 2.253 0.000 0.000) 2.253 25.011 ( -1.747 0.000 0.000) 1.747 25.574 ( 1.887 0.000 0.000) 1.887 25.611 ( -0.124 0.000 0.000) 0.124 25.631 ( -0.746 0.000 0.000) 0.746 25.672 ( 0.841 0.000 0.000) 0.841 25.696 ( 0.129 0.000 0.000) 0.129 25.829 ( 2.264 0.000 0.000) 2.264 25.857 ( -5.017 0.000 0.000) 5.017 26.014 ( -1.066 0.000 0.000) 1.066 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 25.338 0.000 0.000) 25.338 1.323 ( 30.507 0.000 0.000) 30.507 1.372 ( 8.033 0.000 0.000) 8.033 1.574 ( -2.964 0.000 0.000) 2.964 1.739 ( -21.344 0.000 0.000) 21.344 1.889 ( -5.485 0.000 0.000) 5.485 1.915 ( 9.744 0.000 0.000) 9.744 2.019 ( 0.606 0.000 0.000) 0.606 2.151 ( -7.699 0.000 0.000) 7.699 2.220 ( 2.414 0.000 0.000) 2.414 2.262 ( -0.627 0.000 0.000) 0.627 2.272 ( -6.366 0.000 0.000) 6.366 2.491 ( 2.058 0.000 0.000) 2.058 2.515 ( 9.177 0.000 0.000) 9.177 2.531 ( -1.796 0.000 0.000) 1.796 2.615 ( -0.508 0.000 0.000) 0.508 2.687 ( 2.434 0.000 0.000) 2.434 2.745 ( -1.717 0.000 0.000) 1.717 2.783 ( -0.523 0.000 0.000) 0.523 2.789 ( -1.506 0.000 0.000) 1.506 2.918 ( 2.722 0.000 0.000) 2.722 2.924 ( 3.147 0.000 0.000) 3.147 3.007 ( 0.699 0.000 0.000) 0.699 3.048 ( -0.185 0.000 0.000) 0.185 3.128 ( -2.532 0.000 0.000) 2.532 3.159 ( -3.439 0.000 0.000) 3.439 3.217 ( 8.904 0.000 0.000) 8.904 3.241 ( 20.126 0.000 0.000) 20.126 3.368 ( 9.328 0.000 0.000) 9.328 3.390 ( 4.799 0.000 0.000) 4.799 3.401 ( -3.667 0.000 0.000) 3.667 3.467 ( 7.485 0.000 0.000) 7.485 3.552 ( 12.509 0.000 0.000) 12.509 3.684 ( -16.553 0.000 0.000) 16.553 3.695 ( -9.374 0.000 0.000) 9.374 3.711 ( -1.864 0.000 0.000) 1.864 3.731 ( -7.185 0.000 0.000) 7.185 3.759 ( 6.164 0.000 0.000) 6.164 3.812 ( -6.145 0.000 0.000) 6.145 3.843 ( -6.204 0.000 0.000) 6.204 3.915 ( -0.313 0.000 0.000) 0.313 3.933 ( 4.612 0.000 0.000) 4.612 3.938 ( -2.679 0.000 0.000) 2.679 4.016 ( -7.783 0.000 0.000) 7.783 4.067 ( -3.629 0.000 0.000) 3.629 4.227 ( 4.809 0.000 0.000) 4.809 4.237 ( -25.595 0.000 0.000) 25.595 4.265 ( 5.985 0.000 0.000) 5.985 4.339 ( 5.881 0.000 0.000) 5.881 4.356 ( 2.745 0.000 0.000) 2.745 4.390 ( -0.715 0.000 0.000) 0.715 4.428 ( -0.426 0.000 0.000) 0.426 4.491 ( -0.348 0.000 0.000) 0.348 4.492 ( 0.728 0.000 0.000) 0.728 4.515 ( -0.245 0.000 0.000) 0.245 4.519 ( 0.491 0.000 0.000) 0.491 4.565 ( -4.528 0.000 0.000) 4.528 4.583 ( -5.556 0.000 0.000) 5.556 4.654 ( 2.103 0.000 0.000) 2.103 4.719 ( -1.624 0.000 0.000) 1.624 4.735 ( -1.718 0.000 0.000) 1.718 4.749 ( 6.335 0.000 0.000) 6.335 4.798 ( -8.418 0.000 0.000) 8.418 4.869 ( -7.902 0.000 0.000) 7.902 4.871 ( 16.137 0.000 0.000) 16.137 4.927 ( 4.248 0.000 0.000) 4.248 5.082 ( -1.824 0.000 0.000) 1.824 5.115 ( -8.756 0.000 0.000) 8.756 5.212 ( 1.657 0.000 0.000) 1.657 5.311 ( 4.018 0.000 0.000) 4.018 5.337 ( -9.505 0.000 0.000) 9.505 5.394 ( -3.546 0.000 0.000) 3.546 5.463 ( 4.286 0.000 0.000) 4.286 5.598 ( -8.351 0.000 0.000) 8.351 5.618 ( 0.791 0.000 0.000) 0.791 5.631 ( 0.587 0.000 0.000) 0.587 5.786 ( 0.067 0.000 0.000) 0.067 5.806 ( -2.045 0.000 0.000) 2.045 5.869 ( -0.476 0.000 0.000) 0.476 5.870 ( -0.349 0.000 0.000) 0.349 5.980 ( 0.241 0.000 0.000) 0.241 5.992 ( -1.132 0.000 0.000) 1.132 6.100 ( 8.161 0.000 0.000) 8.161 6.223 ( -2.930 0.000 0.000) 2.930 6.330 ( 6.094 0.000 0.000) 6.094 6.438 ( -3.713 0.000 0.000) 3.713 6.446 ( 6.039 0.000 0.000) 6.039 6.543 ( 0.646 0.000 0.000) 0.646 6.575 ( -2.950 0.000 0.000) 2.950 6.601 ( -7.655 0.000 0.000) 7.655 6.731 ( 5.483 0.000 0.000) 5.483 6.820 ( 3.815 0.000 0.000) 3.815 6.840 ( -4.249 0.000 0.000) 4.249 6.852 ( 0.811 0.000 0.000) 0.811 6.970 ( 4.532 0.000 0.000) 4.532 7.095 ( -6.682 0.000 0.000) 6.682 7.547 ( 3.298 0.000 0.000) 3.298 7.613 ( -2.767 0.000 0.000) 2.767 7.719 ( -0.144 0.000 0.000) 0.144 7.731 ( 0.023 0.000 0.000) 0.023 7.745 ( -2.642 0.000 0.000) 2.642 7.754 ( -2.017 0.000 0.000) 2.017 7.890 ( 1.621 0.000 0.000) 1.621 7.908 ( -0.560 0.000 0.000) 0.560 8.120 ( 5.083 0.000 0.000) 5.083 8.188 ( 6.144 0.000 0.000) 6.144 8.217 ( -4.082 0.000 0.000) 4.082 8.248 ( 1.586 0.000 0.000) 1.586 8.252 ( 0.587 0.000 0.000) 0.587 8.292 ( -2.423 0.000 0.000) 2.423 8.461 ( 11.294 0.000 0.000) 11.294 8.633 ( -4.700 0.000 0.000) 4.700 8.681 ( 5.227 0.000 0.000) 5.227 8.824 ( -7.821 0.000 0.000) 7.821 8.915 ( 9.151 0.000 0.000) 9.151 8.987 ( 3.287 0.000 0.000) 3.287 9.057 ( -3.289 0.000 0.000) 3.289 9.095 ( -7.517 0.000 0.000) 7.517 9.290 ( 6.316 0.000 0.000) 6.316 9.439 ( -7.261 0.000 0.000) 7.261 11.938 ( 2.401 0.000 0.000) 2.401 11.979 ( -1.195 0.000 0.000) 1.195 12.034 ( 4.221 0.000 0.000) 4.221 12.085 ( -0.482 0.000 0.000) 0.482 12.130 ( -2.969 0.000 0.000) 2.969 12.146 ( -6.562 0.000 0.000) 6.562 12.192 ( 0.221 0.000 0.000) 0.221 12.249 ( -3.254 0.000 0.000) 3.254 12.266 ( 4.822 0.000 0.000) 4.822 12.385 ( -6.227 0.000 0.000) 6.227 12.483 ( 5.394 0.000 0.000) 5.394 12.586 ( -3.938 0.000 0.000) 3.938 12.718 ( 10.086 0.000 0.000) 10.086 12.742 ( 3.579 0.000 0.000) 3.579 12.822 ( -3.761 0.000 0.000) 3.761 12.885 ( -4.912 0.000 0.000) 4.912 13.073 ( 3.027 0.000 0.000) 3.027 13.153 ( -4.485 0.000 0.000) 4.485 13.240 ( 1.767 0.000 0.000) 1.767 13.256 ( 6.460 0.000 0.000) 6.460 13.277 ( -2.015 0.000 0.000) 2.015 13.321 ( 0.190 0.000 0.000) 0.190 13.327 ( 0.154 0.000 0.000) 0.154 13.383 ( 3.805 0.000 0.000) 3.805 13.418 ( -8.195 0.000 0.000) 8.195 13.428 ( 3.434 0.000 0.000) 3.434 13.486 ( -3.556 0.000 0.000) 3.556 13.508 ( -2.560 0.000 0.000) 2.560 13.695 ( 4.914 0.000 0.000) 4.914 13.778 ( 1.801 0.000 0.000) 1.801 13.784 ( 0.920 0.000 0.000) 0.920 13.802 ( -4.880 0.000 0.000) 4.880 14.218 ( 2.460 0.000 0.000) 2.460 14.273 ( -0.130 0.000 0.000) 0.130 14.281 ( -3.493 0.000 0.000) 3.493 14.290 ( -1.677 0.000 0.000) 1.677 14.696 ( 6.841 0.000 0.000) 6.841 14.788 ( 4.798 0.000 0.000) 4.798 14.798 ( -2.544 0.000 0.000) 2.544 14.842 ( -0.629 0.000 0.000) 0.629 21.753 ( 0.075 0.000 0.000) 0.075 21.771 ( -1.667 0.000 0.000) 1.667 21.782 ( 0.812 0.000 0.000) 0.812 21.817 ( -3.017 0.000 0.000) 3.017 22.144 ( 7.859 0.000 0.000) 7.859 22.297 ( -4.551 0.000 0.000) 4.551 22.330 ( 9.350 0.000 0.000) 9.350 22.499 ( -6.080 0.000 0.000) 6.080 22.581 ( -3.167 0.000 0.000) 3.167 22.603 ( -3.830 0.000 0.000) 3.830 22.790 ( 0.366 0.000 0.000) 0.366 22.808 ( -1.118 0.000 0.000) 1.118 22.911 ( 4.103 0.000 0.000) 4.103 23.019 ( 3.160 0.000 0.000) 3.160 23.039 ( -7.921 0.000 0.000) 7.921 23.075 ( -2.106 0.000 0.000) 2.106 23.681 ( 4.242 0.000 0.000) 4.242 23.763 ( -3.633 0.000 0.000) 3.633 24.189 ( 3.081 0.000 0.000) 3.081 24.231 ( -1.211 0.000 0.000) 1.211 24.411 ( 2.826 0.000 0.000) 2.826 24.473 ( -2.569 0.000 0.000) 2.569 24.897 ( 3.126 0.000 0.000) 3.126 24.962 ( -2.842 0.000 0.000) 2.842 25.611 ( 0.133 0.000 0.000) 0.133 25.618 ( -0.500 0.000 0.000) 0.500 25.636 ( 4.024 0.000 0.000) 4.024 25.688 ( 0.615 0.000 0.000) 0.615 25.696 ( -0.193 0.000 0.000) 0.193 25.740 ( -5.565 0.000 0.000) 5.565 25.893 ( 3.533 0.000 0.000) 3.533 25.967 ( -3.194 0.000 0.000) 3.194 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.000 21.011 0.000) 21.011 0.630 ( 0.000 27.773 0.000) 27.773 1.023 ( 0.000 -1.704 0.000) 1.704 1.117 ( 0.000 46.963 0.000) 46.963 1.662 ( 0.000 5.509 0.000) 5.509 1.788 ( 0.000 -20.316 0.000) 20.316 1.848 ( 0.000 13.334 0.000) 13.334 2.123 ( 0.000 -3.630 0.000) 3.630 2.152 ( 0.000 -9.962 0.000) 9.962 2.215 ( 0.000 -9.178 0.000) 9.178 2.276 ( 0.000 -2.384 0.000) 2.384 2.404 ( 0.000 -11.816 0.000) 11.816 2.441 ( 0.000 -0.639 0.000) 0.639 2.470 ( 0.000 -0.160 0.000) 0.160 2.512 ( 0.000 -4.935 0.000) 4.935 2.705 ( 0.000 0.811 0.000) 0.811 2.706 ( 0.000 1.474 0.000) 1.474 2.736 ( 0.000 4.310 0.000) 4.310 2.790 ( 0.000 1.997 0.000) 1.997 2.861 ( 0.000 0.036 0.000) 0.036 2.871 ( 0.000 -4.733 0.000) 4.733 2.889 ( 0.000 1.687 0.000) 1.687 2.896 ( 0.000 0.592 0.000) 0.592 3.022 ( 0.000 -10.954 0.000) 10.954 3.137 ( 0.000 4.054 0.000) 4.054 3.152 ( 0.000 4.244 0.000) 4.244 3.170 ( 0.000 4.210 0.000) 4.210 3.272 ( 0.000 10.312 0.000) 10.312 3.273 ( 0.000 -2.515 0.000) 2.515 3.347 ( 0.000 -7.683 0.000) 7.683 3.400 ( 0.000 6.581 0.000) 6.581 3.405 ( 0.000 -3.011 0.000) 3.011 3.423 ( 0.000 5.953 0.000) 5.953 3.478 ( 0.000 -1.160 0.000) 1.160 3.667 ( 0.000 -4.476 0.000) 4.476 3.676 ( 0.000 0.781 0.000) 0.781 3.729 ( 0.000 -1.778 0.000) 1.778 3.776 ( 0.000 2.514 0.000) 2.514 3.781 ( 0.000 0.046 0.000) 0.046 3.855 ( 0.000 3.874 0.000) 3.874 3.927 ( 0.000 -1.848 0.000) 1.848 4.007 ( 0.000 -5.752 0.000) 5.752 4.039 ( 0.000 1.029 0.000) 1.029 4.061 ( 0.000 2.211 0.000) 2.211 4.080 ( 0.000 3.508 0.000) 3.508 4.211 ( 0.000 4.765 0.000) 4.765 4.240 ( 0.000 1.023 0.000) 1.023 4.241 ( 0.000 -2.012 0.000) 2.012 4.318 ( 0.000 -1.683 0.000) 1.683 4.319 ( 0.000 -8.086 0.000) 8.086 4.376 ( 0.000 -5.894 0.000) 5.894 4.416 ( 0.000 -3.747 0.000) 3.747 4.489 ( 0.000 2.787 0.000) 2.787 4.541 ( 0.000 5.338 0.000) 5.338 4.552 ( 0.000 8.397 0.000) 8.397 4.561 ( 0.000 2.501 0.000) 2.501 4.647 ( 0.000 2.809 0.000) 2.809 4.745 ( 0.000 0.298 0.000) 0.298 4.767 ( 0.000 -2.682 0.000) 2.682 4.807 ( 0.000 -1.360 0.000) 1.360 4.831 ( 0.000 -3.613 0.000) 3.613 4.843 ( 0.000 -4.112 0.000) 4.112 4.926 ( 0.000 -3.088 0.000) 3.088 5.020 ( 0.000 5.933 0.000) 5.933 5.039 ( 0.000 -4.801 0.000) 4.801 5.140 ( 0.000 0.068 0.000) 0.068 5.163 ( 0.000 0.936 0.000) 0.936 5.284 ( 0.000 -2.307 0.000) 2.307 5.337 ( 0.000 1.059 0.000) 1.059 5.343 ( 0.000 -2.354 0.000) 2.354 5.389 ( 0.000 -2.719 0.000) 2.719 5.417 ( 0.000 -1.997 0.000) 1.997 5.430 ( 0.000 -1.436 0.000) 1.436 5.603 ( 0.000 4.846 0.000) 4.846 5.614 ( 0.000 -7.282 0.000) 7.282 5.720 ( 0.000 6.301 0.000) 6.301 5.724 ( 0.000 -0.918 0.000) 0.918 5.830 ( 0.000 1.791 0.000) 1.791 5.860 ( 0.000 1.284 0.000) 1.284 5.913 ( 0.000 -1.131 0.000) 1.131 5.917 ( 0.000 7.880 0.000) 7.880 6.026 ( 0.000 9.313 0.000) 9.313 6.137 ( 0.000 7.952 0.000) 7.952 6.150 ( 0.000 1.790 0.000) 1.790 6.196 ( 0.000 -3.623 0.000) 3.623 6.319 ( 0.000 -1.108 0.000) 1.108 6.324 ( 0.000 -6.842 0.000) 6.842 6.490 ( 0.000 -1.929 0.000) 1.929 6.606 ( 0.000 -2.420 0.000) 2.420 6.606 ( 0.000 -2.056 0.000) 2.056 6.758 ( 0.000 -0.326 0.000) 0.326 6.775 ( 0.000 -0.742 0.000) 0.742 6.876 ( 0.000 1.071 0.000) 1.071 6.930 ( 0.000 -0.550 0.000) 0.550 7.199 ( 0.000 1.107 0.000) 1.107 7.413 ( 0.000 -4.362 0.000) 4.362 7.500 ( 0.000 1.333 0.000) 1.333 7.649 ( 0.000 -3.930 0.000) 3.930 7.706 ( 0.000 3.896 0.000) 3.896 7.742 ( 0.000 0.148 0.000) 0.148 7.810 ( 0.000 -1.298 0.000) 1.298 7.814 ( 0.000 5.721 0.000) 5.721 7.825 ( 0.000 1.774 0.000) 1.774 7.944 ( 0.000 -0.955 0.000) 0.955 8.009 ( 0.000 -2.890 0.000) 2.890 8.040 ( 0.000 -2.225 0.000) 2.225 8.048 ( 0.000 1.630 0.000) 1.630 8.064 ( 0.000 3.942 0.000) 3.942 8.202 ( 0.000 -2.634 0.000) 2.634 8.272 ( 0.000 -4.402 0.000) 4.402 8.343 ( 0.000 2.990 0.000) 2.990 8.580 ( 0.000 0.313 0.000) 0.313 8.586 ( 0.000 -5.298 0.000) 5.298 8.626 ( 0.000 -1.672 0.000) 1.672 8.942 ( 0.000 4.159 0.000) 4.159 9.082 ( 0.000 2.957 0.000) 2.957 9.118 ( 0.000 -2.478 0.000) 2.478 9.160 ( 0.000 0.358 0.000) 0.358 9.212 ( 0.000 0.498 0.000) 0.498 9.251 ( 0.000 -1.041 0.000) 1.041 11.902 ( 0.000 0.163 0.000) 0.163 12.040 ( 0.000 5.602 0.000) 5.602 12.046 ( 0.000 -4.178 0.000) 4.178 12.047 ( 0.000 -0.478 0.000) 0.478 12.083 ( 0.000 -1.529 0.000) 1.529 12.149 ( 0.000 0.685 0.000) 0.685 12.237 ( 0.000 -3.726 0.000) 3.726 12.294 ( 0.000 -3.341 0.000) 3.341 12.350 ( 0.000 1.062 0.000) 1.062 12.407 ( 0.000 -0.853 0.000) 0.853 12.547 ( 0.000 -0.764 0.000) 0.764 12.548 ( 0.000 8.249 0.000) 8.249 12.626 ( 0.000 -2.935 0.000) 2.935 12.760 ( 0.000 6.789 0.000) 6.789 12.919 ( 0.000 -4.540 0.000) 4.540 12.925 ( 0.000 0.212 0.000) 0.212 13.050 ( 0.000 3.807 0.000) 3.807 13.067 ( 0.000 0.186 0.000) 0.186 13.160 ( 0.000 -4.719 0.000) 4.719 13.190 ( 0.000 -0.084 0.000) 0.084 13.245 ( 0.000 -2.328 0.000) 2.328 13.317 ( 0.000 -2.093 0.000) 2.093 13.342 ( 0.000 0.669 0.000) 0.669 13.346 ( 0.000 -1.872 0.000) 1.872 13.359 ( 0.000 1.529 0.000) 1.529 13.439 ( 0.000 -2.785 0.000) 2.785 13.584 ( 0.000 0.886 0.000) 0.886 13.585 ( 0.000 0.066 0.000) 0.066 13.743 ( 0.000 5.922 0.000) 5.922 13.745 ( 0.000 4.232 0.000) 4.232 13.762 ( 0.000 2.715 0.000) 2.715 13.889 ( 0.000 -2.135 0.000) 2.135 14.166 ( 0.000 -0.913 0.000) 0.913 14.266 ( 0.000 -3.137 0.000) 3.137 14.353 ( 0.000 1.187 0.000) 1.187 14.429 ( 0.000 -0.813 0.000) 0.813 14.455 ( 0.000 -0.363 0.000) 0.363 14.492 ( 0.000 -0.873 0.000) 0.873 14.782 ( 0.000 -0.038 0.000) 0.038 14.812 ( 0.000 -1.114 0.000) 1.114 21.813 ( 0.000 3.405 0.000) 3.405 21.912 ( 0.000 0.272 0.000) 0.272 21.962 ( 0.000 -1.112 0.000) 1.112 21.967 ( 0.000 4.567 0.000) 4.567 21.987 ( 0.000 -2.957 0.000) 2.957 22.056 ( 0.000 7.260 0.000) 7.260 22.348 ( 0.000 -9.887 0.000) 9.887 22.390 ( 0.000 2.896 0.000) 2.896 22.727 ( 0.000 -4.326 0.000) 4.326 22.730 ( 0.000 1.608 0.000) 1.608 22.815 ( 0.000 -0.989 0.000) 0.989 22.857 ( 0.000 -0.097 0.000) 0.097 22.864 ( 0.000 1.802 0.000) 1.802 22.957 ( 0.000 9.441 0.000) 9.441 23.206 ( 0.000 4.811 0.000) 4.811 23.260 ( 0.000 -11.060 0.000) 11.060 23.677 ( 0.000 14.984 0.000) 14.984 24.058 ( 0.000 0.552 0.000) 0.552 24.125 ( 0.000 -4.401 0.000) 4.401 24.194 ( 0.000 -4.513 0.000) 4.513 24.340 ( 0.000 -1.588 0.000) 1.588 24.503 ( 0.000 -0.809 0.000) 0.809 24.538 ( 0.000 -1.400 0.000) 1.400 24.618 ( 0.000 -14.054 0.000) 14.054 25.639 ( 0.000 1.926 0.000) 1.926 25.642 ( 0.000 1.691 0.000) 1.691 25.654 ( 0.000 4.589 0.000) 4.589 25.654 ( 0.000 -0.250 0.000) 0.250 25.692 ( 0.000 -0.287 0.000) 0.287 25.800 ( 0.000 -0.626 0.000) 0.626 25.975 ( 0.000 4.664 0.000) 4.664 26.241 ( 0.000 -4.810 0.000) 4.810 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 23.482 11.067 0.000) 25.959 0.987 ( 21.189 21.816 0.000) 30.412 1.143 ( 10.267 -1.387 0.000) 10.360 1.457 ( 27.952 25.122 0.000) 37.583 1.650 ( -0.604 4.155 0.000) 4.199 1.898 ( 4.421 11.631 0.000) 12.443 1.909 ( 10.284 -14.293 0.000) 17.609 2.079 ( -5.380 -2.227 0.000) 5.822 2.192 ( 0.578 -5.411 0.000) 5.442 2.212 ( -1.009 -2.951 0.000) 3.118 2.217 ( -0.493 -7.934 0.000) 7.950 2.390 ( -5.358 1.686 0.000) 5.617 2.423 ( -0.406 -6.683 0.000) 6.696 2.475 ( 2.560 -7.218 0.000) 7.658 2.507 ( -3.872 -2.648 0.000) 4.691 2.632 ( -11.140 1.887 0.000) 11.299 2.681 ( -2.044 3.524 0.000) 4.074 2.723 ( -0.444 1.125 0.000) 1.210 2.749 ( 3.978 1.624 0.000) 4.297 2.787 ( -5.382 -5.556 0.000) 7.735 2.876 ( 3.737 3.407 0.000) 5.057 2.887 ( 1.299 0.433 0.000) 1.369 2.963 ( 5.009 -1.009 0.000) 5.110 3.070 ( -2.741 1.798 0.000) 3.278 3.106 ( 4.137 -5.474 0.000) 6.861 3.156 ( 1.953 3.545 0.000) 4.047 3.176 ( -0.418 1.757 0.000) 1.806 3.203 ( -3.793 -2.678 0.000) 4.644 3.262 ( 1.613 8.889 0.000) 9.034 3.285 ( 3.039 -5.114 0.000) 5.949 3.375 ( -3.721 -2.019 0.000) 4.233 3.475 ( 3.566 5.337 0.000) 6.419 3.511 ( 3.243 9.587 0.000) 10.121 3.532 ( 5.337 -0.434 0.000) 5.354 3.675 ( -2.443 -1.642 0.000) 2.944 3.752 ( 3.334 -3.703 0.000) 4.982 3.763 ( -1.678 0.740 0.000) 1.833 3.859 ( -0.706 1.229 0.000) 1.418 3.867 ( 7.808 -2.869 0.000) 8.319 3.908 ( 13.049 -3.198 0.000) 13.435 3.934 ( -0.490 2.753 0.000) 2.796 4.025 ( -2.263 0.377 0.000) 2.295 4.026 ( 2.763 -4.806 0.000) 5.543 4.034 ( -3.501 0.902 0.000) 3.616 4.084 ( -1.280 1.328 0.000) 1.845 4.167 ( -1.226 -1.952 0.000) 2.305 4.179 ( -0.545 1.053 0.000) 1.185 4.236 ( -7.731 -2.432 0.000) 8.104 4.276 ( 0.133 -2.463 0.000) 2.467 4.334 ( 2.615 -0.742 0.000) 2.718 4.392 ( -0.379 -4.707 0.000) 4.722 4.434 ( 2.123 -3.574 0.000) 4.157 4.473 ( 0.024 5.369 0.000) 5.369 4.517 ( 0.871 3.850 0.000) 3.948 4.537 ( -3.411 3.247 0.000) 4.709 4.602 ( -0.359 1.118 0.000) 1.174 4.613 ( -5.579 1.498 0.000) 5.776 4.696 ( -4.060 1.202 0.000) 4.235 4.702 ( -4.267 0.098 0.000) 4.268 4.744 ( -1.680 -1.246 0.000) 2.091 4.772 ( -3.589 -0.739 0.000) 3.664 4.826 ( -2.952 -1.300 0.000) 3.226 4.870 ( -10.870 -2.647 0.000) 11.187 4.931 ( -5.071 0.584 0.000) 5.104 4.982 ( -4.847 -5.370 0.000) 7.233 4.992 ( -10.841 -1.441 0.000) 10.936 5.105 ( 4.259 2.562 0.000) 4.970 5.137 ( -10.946 0.636 0.000) 10.964 5.246 ( -11.518 -2.485 0.000) 11.783 5.265 ( 0.755 -1.317 0.000) 1.518 5.386 ( 3.138 1.136 0.000) 3.337 5.396 ( -0.004 -2.825 0.000) 2.825 5.427 ( -0.494 -2.086 0.000) 2.144 5.657 ( 0.177 -5.461 0.000) 5.464 5.660 ( 2.682 5.055 0.000) 5.722 5.752 ( -4.585 1.035 0.000) 4.700 5.755 ( 3.146 3.254 0.000) 4.527 5.814 ( -1.274 -1.261 0.000) 1.793 5.851 ( 2.729 -0.402 0.000) 2.758 5.930 ( 0.045 6.395 0.000) 6.395 5.980 ( 3.802 -1.139 0.000) 3.969 6.021 ( -0.550 4.975 0.000) 5.005 6.133 ( 0.638 9.329 0.000) 9.351 6.170 ( 1.654 -0.282 0.000) 1.678 6.293 ( 4.934 1.063 0.000) 5.047 6.302 ( -1.202 -5.376 0.000) 5.509 6.397 ( 3.427 -5.092 0.000) 6.138 6.492 ( 0.257 -0.907 0.000) 0.942 6.629 ( 3.091 -0.174 0.000) 3.096 6.691 ( 6.139 -1.551 0.000) 6.332 6.706 ( -4.273 2.007 0.000) 4.721 6.784 ( 2.314 -1.285 0.000) 2.646 6.888 ( -0.452 -0.175 0.000) 0.485 6.924 ( 0.110 -0.441 0.000) 0.455 7.036 ( -12.307 9.539 0.000) 15.571 7.252 ( -7.883 0.325 0.000) 7.890 7.514 ( 2.671 3.046 0.000) 4.051 7.677 ( 1.484 -2.236 0.000) 2.684 7.698 ( -1.319 3.616 0.000) 3.849 7.739 ( -0.552 0.361 0.000) 0.659 7.809 ( -1.449 0.059 0.000) 1.450 7.831 ( 1.291 -0.771 0.000) 1.504 7.854 ( -0.164 0.844 0.000) 0.860 7.905 ( -5.527 -0.464 0.000) 5.547 8.005 ( 5.292 -0.290 0.000) 5.299 8.083 ( 4.505 1.689 0.000) 4.811 8.147 ( 10.312 -4.136 0.000) 11.110 8.177 ( 3.657 -2.065 0.000) 4.199 8.203 ( 0.856 -1.824 0.000) 2.015 8.248 ( -1.665 -2.926 0.000) 3.366 8.330 ( -0.156 2.949 0.000) 2.953 8.615 ( -0.218 -5.500 0.000) 5.505 8.618 ( 3.484 1.272 0.000) 3.709 8.702 ( 6.537 -2.127 0.000) 6.874 8.979 ( 3.184 4.237 0.000) 5.300 9.027 ( -5.373 3.587 0.000) 6.460 9.133 ( -2.669 0.373 0.000) 2.695 9.155 ( 3.376 -2.541 0.000) 4.225 9.215 ( -3.108 -0.107 0.000) 3.110 9.354 ( 5.229 -9.272 0.000) 10.644 11.920 ( 1.810 1.111 0.000) 2.124 12.013 ( -2.100 0.092 0.000) 2.102 12.018 ( -0.188 3.070 0.000) 3.076 12.070 ( 0.508 -2.014 0.000) 2.077 12.082 ( 0.337 -2.380 0.000) 2.404 12.169 ( 1.958 0.055 0.000) 1.959 12.230 ( -2.215 -2.752 0.000) 3.532 12.265 ( -2.616 -3.795 0.000) 4.609 12.343 ( -1.629 2.544 0.000) 3.021 12.457 ( 4.918 -1.572 0.000) 5.163 12.501 ( -1.038 6.744 0.000) 6.823 12.501 ( -3.989 0.152 0.000) 3.992 12.623 ( 0.071 -4.187 0.000) 4.188 12.734 ( -2.287 6.496 0.000) 6.886 12.861 ( -3.658 -4.796 0.000) 6.032 12.928 ( -0.436 -0.590 0.000) 0.734 13.036 ( 0.954 1.032 0.000) 1.406 13.157 ( 2.926 -2.245 0.000) 3.688 13.177 ( 3.479 0.259 0.000) 3.489 13.227 ( -1.488 -1.520 0.000) 2.127 13.249 ( 3.757 0.070 0.000) 3.757 13.275 ( -4.400 -3.006 0.000) 5.329 13.333 ( 1.006 0.765 0.000) 1.264 13.364 ( -0.281 0.979 0.000) 1.018 13.377 ( 3.900 2.276 0.000) 4.515 13.543 ( 6.288 -3.907 0.000) 7.403 13.557 ( -2.214 1.428 0.000) 2.635 13.595 ( -0.550 0.751 0.000) 0.931 13.688 ( -3.870 6.536 0.000) 7.595 13.741 ( 0.331 2.465 0.000) 2.487 13.769 ( 0.136 1.290 0.000) 1.297 13.859 ( -2.790 -2.229 0.000) 3.571 14.177 ( 1.193 -0.290 0.000) 1.227 14.270 ( -0.326 -3.870 0.000) 3.884 14.301 ( -2.540 0.576 0.000) 2.605 14.351 ( -4.252 -1.147 0.000) 4.404 14.551 ( 7.484 1.225 0.000) 7.584 14.629 ( 7.849 -1.534 0.000) 7.997 14.801 ( 1.223 -0.211 0.000) 1.241 14.824 ( 0.901 -0.928 0.000) 1.293 21.797 ( -1.331 3.059 0.000) 3.337 21.847 ( -3.116 3.841 0.000) 4.946 21.852 ( -3.448 1.724 0.000) 3.855 21.907 ( -4.236 -0.036 0.000) 4.236 22.078 ( 3.982 2.594 0.000) 4.752 22.161 ( 7.310 3.523 0.000) 8.115 22.395 ( -0.241 2.311 0.000) 2.323 22.416 ( 2.532 -10.720 0.000) 11.015 22.689 ( -3.020 0.749 0.000) 3.111 22.733 ( -0.877 2.941 0.000) 3.069 22.832 ( 1.566 -0.490 0.000) 1.641 22.851 ( -0.810 1.843 0.000) 2.013 22.899 ( 3.686 -1.812 0.000) 4.108 22.942 ( -1.720 8.048 0.000) 8.230 23.172 ( -2.361 4.513 0.000) 5.094 23.178 ( -6.529 -7.146 0.000) 9.680 23.705 ( 1.620 10.747 0.000) 10.868 23.879 ( -10.412 2.534 0.000) 10.716 24.078 ( 1.565 -2.268 0.000) 2.756 24.173 ( -1.853 -6.693 0.000) 6.945 24.355 ( 1.557 -0.879 0.000) 1.788 24.495 ( -0.826 -0.350 0.000) 0.897 24.643 ( 2.152 -13.734 0.000) 13.902 24.706 ( 5.423 -12.879 0.000) 13.974 25.638 ( -0.097 1.925 0.000) 1.928 25.639 ( -0.300 0.604 0.000) 0.674 25.658 ( 0.887 1.638 0.000) 1.863 25.683 ( 2.180 4.295 0.000) 4.816 25.693 ( -0.002 -0.331 0.000) 0.331 25.826 ( 2.355 -0.570 0.000) 2.423 25.956 ( -2.473 4.627 0.000) 5.246 26.111 ( -7.781 1.859 0.000) 8.000 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 22.614 1.971 0.000) 22.700 1.400 ( 14.448 1.652 0.000) 14.542 1.408 ( 17.913 17.709 0.000) 25.189 1.591 ( -4.959 2.606 0.000) 5.602 1.840 ( -14.552 8.349 0.000) 16.777 1.857 ( -4.848 -3.688 0.000) 6.091 2.028 ( 6.234 8.055 0.000) 10.186 2.048 ( -2.272 -2.590 0.000) 3.446 2.135 ( 3.557 0.873 0.000) 3.663 2.159 ( -1.698 -3.467 0.000) 3.861 2.235 ( -5.556 0.858 0.000) 5.622 2.238 ( -2.068 -4.227 0.000) 4.706 2.417 ( 2.800 -5.789 0.000) 6.431 2.490 ( -0.655 -0.442 0.000) 0.790 2.528 ( 2.427 -7.999 0.000) 8.359 2.571 ( 4.384 1.553 0.000) 4.651 2.616 ( -4.875 -7.199 0.000) 8.694 2.654 ( -0.826 3.627 0.000) 3.719 2.780 ( 2.906 -2.177 0.000) 3.631 2.832 ( 0.077 -3.636 0.000) 3.637 2.956 ( 5.764 5.031 0.000) 7.651 2.977 ( 4.240 4.117 0.000) 5.910 3.033 ( 2.086 2.483 0.000) 3.242 3.086 ( -2.510 3.357 0.000) 4.191 3.119 ( -3.804 -1.447 0.000) 4.070 3.121 ( -2.464 -0.610 0.000) 2.538 3.212 ( 10.171 -1.665 0.000) 10.307 3.270 ( 7.526 -0.238 0.000) 7.529 3.352 ( 4.050 -1.993 0.000) 4.513 3.371 ( 5.681 3.756 0.000) 6.811 3.475 ( 11.794 -2.666 0.000) 12.092 3.543 ( 3.520 3.814 0.000) 5.190 3.561 ( 0.412 2.444 0.000) 2.478 3.595 ( -4.662 -1.732 0.000) 4.973 3.626 ( 1.494 1.336 0.000) 2.004 3.722 ( -1.310 0.433 0.000) 1.379 3.742 ( -6.211 -2.885 0.000) 6.849 3.790 ( -7.817 -2.034 0.000) 8.078 3.852 ( -3.740 1.856 0.000) 4.176 3.870 ( -1.971 5.234 0.000) 5.592 3.921 ( -5.185 1.678 0.000) 5.449 3.983 ( 0.983 5.995 0.000) 6.075 4.029 ( -6.486 0.751 0.000) 6.529 4.048 ( 1.802 6.123 0.000) 6.383 4.111 ( -0.928 1.173 0.000) 1.496 4.153 ( 2.758 -4.935 0.000) 5.653 4.221 ( 5.938 -1.769 0.000) 6.196 4.241 ( -11.992 -2.178 0.000) 12.189 4.301 ( -0.036 -0.741 0.000) 0.742 4.330 ( 2.893 -5.567 0.000) 6.274 4.359 ( 1.418 -3.175 0.000) 3.477 4.414 ( -1.682 -0.421 0.000) 1.734 4.446 ( -4.520 0.638 0.000) 4.565 4.463 ( 1.388 -3.298 0.000) 3.579 4.498 ( 1.230 2.421 0.000) 2.715 4.513 ( -6.358 -2.309 0.000) 6.764 4.536 ( -3.207 -2.073 0.000) 3.819 4.577 ( -4.289 -3.190 0.000) 5.345 4.627 ( 2.702 -7.367 0.000) 7.847 4.658 ( 0.290 3.175 0.000) 3.188 4.704 ( -3.977 -2.981 0.000) 4.971 4.715 ( -3.508 -1.003 0.000) 3.649 4.817 ( 0.480 -1.168 0.000) 1.263 4.841 ( -0.449 2.141 0.000) 2.188 4.887 ( -5.117 0.505 0.000) 5.142 4.953 ( -9.085 -7.454 0.000) 11.752 4.981 ( 6.501 -1.713 0.000) 6.723 5.075 ( -3.466 -4.283 0.000) 5.509 5.204 ( 5.885 3.637 0.000) 6.918 5.330 ( 4.186 0.054 0.000) 4.187 5.358 ( -6.294 2.406 0.000) 6.738 5.395 ( -1.685 0.427 0.000) 1.738 5.473 ( 5.660 1.626 0.000) 5.889 5.621 ( -6.855 1.541 0.000) 7.026 5.653 ( 0.046 -1.824 0.000) 1.824 5.672 ( -2.186 2.258 0.000) 3.143 5.778 ( 1.879 1.585 0.000) 2.458 5.810 ( 0.812 3.739 0.000) 3.826 5.887 ( -0.185 1.272 0.000) 1.285 5.905 ( -1.763 4.085 0.000) 4.449 6.016 ( -0.009 0.221 0.000) 0.221 6.022 ( -0.030 0.227 0.000) 0.229 6.181 ( 3.628 3.915 0.000) 5.337 6.214 ( 1.633 -5.205 0.000) 5.455 6.301 ( 0.804 -3.416 0.000) 3.509 6.328 ( -1.510 3.710 0.000) 4.005 6.442 ( 2.255 -3.019 0.000) 3.768 6.487 ( -1.381 -0.210 0.000) 1.397 6.664 ( 1.456 5.275 0.000) 5.472 6.709 ( 2.471 0.682 0.000) 2.563 6.804 ( 2.905 -0.570 0.000) 2.960 6.818 ( -5.638 8.504 0.000) 10.203 6.820 ( -0.401 -0.147 0.000) 0.427 6.850 ( -2.127 -0.848 0.000) 2.290 6.969 ( 4.475 -1.118 0.000) 4.612 7.097 ( -7.071 -1.268 0.000) 7.184 7.581 ( 3.400 3.054 0.000) 4.570 7.650 ( -2.984 3.165 0.000) 4.350 7.704 ( 1.186 -0.709 0.000) 1.382 7.729 ( -0.253 -0.034 0.000) 0.255 7.756 ( -2.255 0.818 0.000) 2.399 7.780 ( -3.679 1.453 0.000) 3.955 7.861 ( 0.953 -2.494 0.000) 2.670 7.868 ( -0.082 -3.113 0.000) 3.114 8.119 ( 4.706 0.338 0.000) 4.718 8.189 ( 3.962 -0.582 0.000) 4.004 8.196 ( -2.443 -1.391 0.000) 2.811 8.224 ( -0.063 -2.166 0.000) 2.167 8.246 ( 3.588 0.349 0.000) 3.605 8.316 ( -1.894 2.758 0.000) 3.346 8.387 ( 10.545 -5.158 0.000) 11.739 8.558 ( -5.349 -5.486 0.000) 7.662 8.724 ( 6.500 3.131 0.000) 7.215 8.867 ( 8.391 -2.781 0.000) 8.840 8.880 ( -7.818 3.964 0.000) 8.766 9.033 ( -6.797 -1.929 0.000) 7.065 9.060 ( 4.122 4.552 0.000) 6.141 9.142 ( -3.571 3.438 0.000) 4.957 9.250 ( 5.306 -3.218 0.000) 6.205 9.355 ( -3.701 -5.894 0.000) 6.960 11.968 ( 1.824 2.693 0.000) 3.253 11.984 ( -0.566 0.794 0.000) 0.975 12.047 ( 3.429 1.174 0.000) 3.624 12.077 ( 1.089 -0.695 0.000) 1.292 12.100 ( 0.509 -2.601 0.000) 2.651 12.158 ( -3.954 -0.614 0.000) 4.001 12.168 ( -3.274 -0.317 0.000) 3.289 12.197 ( -3.383 -4.157 0.000) 5.359 12.305 ( 2.412 4.137 0.000) 4.789 12.399 ( -5.184 1.828 0.000) 5.497 12.552 ( 5.270 5.241 0.000) 7.432 12.600 ( 5.113 -7.161 0.000) 8.799 12.633 ( 0.346 -6.726 0.000) 6.735 12.663 ( -4.345 5.051 0.000) 6.662 12.815 ( 0.514 -3.445 0.000) 3.483 12.883 ( -3.860 -1.723 0.000) 4.227 13.081 ( 3.155 0.734 0.000) 3.239 13.166 ( -4.695 0.281 0.000) 4.704 13.184 ( 0.955 -3.743 0.000) 3.863 13.204 ( -1.205 -2.635 0.000) 2.898 13.271 ( 3.601 1.857 0.000) 4.052 13.325 ( 3.564 0.978 0.000) 3.696 13.326 ( -1.829 0.064 0.000) 1.830 13.376 ( -0.002 -0.147 0.000) 0.147 13.471 ( 4.201 3.410 0.000) 5.411 13.514 ( -0.384 5.800 0.000) 5.813 13.557 ( -2.351 3.147 0.000) 3.928 13.592 ( -4.602 5.419 0.000) 7.110 13.668 ( 5.398 -1.874 0.000) 5.714 13.759 ( 0.607 -1.503 0.000) 1.621 13.770 ( -0.071 -1.255 0.000) 1.257 13.778 ( -4.456 -2.085 0.000) 4.919 14.215 ( 2.304 -0.185 0.000) 2.312 14.258 ( -0.386 -2.177 0.000) 2.211 14.264 ( -1.040 -0.538 0.000) 1.171 14.273 ( -3.190 -0.623 0.000) 3.250 14.707 ( 6.493 1.016 0.000) 6.572 14.772 ( 5.048 -1.300 0.000) 5.213 14.800 ( -2.016 0.211 0.000) 2.027 14.831 ( -0.765 -0.882 0.000) 1.167 21.779 ( -0.099 2.087 0.000) 2.090 21.797 ( -1.724 1.894 0.000) 2.561 21.810 ( -0.772 1.624 0.000) 1.798 21.826 ( -2.592 0.624 0.000) 2.666 22.197 ( 7.022 3.300 0.000) 7.758 22.311 ( 5.289 -0.818 0.000) 5.352 22.343 ( -4.116 1.314 0.000) 4.321 22.415 ( -2.572 -5.936 0.000) 6.469 22.650 ( 0.227 7.032 0.000) 7.035 22.688 ( -2.661 6.409 0.000) 6.940 22.846 ( 0.528 3.599 0.000) 3.637 22.871 ( -0.205 4.958 0.000) 4.962 22.904 ( 1.363 1.013 0.000) 1.698 22.974 ( 0.161 -2.156 0.000) 2.162 23.054 ( -1.701 -2.089 0.000) 2.694 23.114 ( -3.463 1.524 0.000) 3.783 23.725 ( 0.546 4.712 0.000) 4.744 23.752 ( -2.755 0.772 0.000) 2.861 24.109 ( 1.231 -7.071 0.000) 7.177 24.135 ( -1.509 -8.810 0.000) 8.938 24.405 ( 2.936 0.173 0.000) 2.941 24.463 ( -2.248 0.231 0.000) 2.260 24.697 ( 2.657 -13.195 0.000) 13.459 24.740 ( -0.986 -13.240 0.000) 13.277 25.635 ( -0.066 1.293 0.000) 1.295 25.635 ( -0.107 1.784 0.000) 1.787 25.677 ( 0.775 -0.163 0.000) 0.792 25.689 ( -0.367 -0.403 0.000) 0.545 25.753 ( 4.422 6.403 0.000) 7.782 25.863 ( -5.598 6.456 0.000) 8.544 25.894 ( 3.927 -0.222 0.000) 3.933 25.985 ( -4.691 0.818 0.000) 4.762 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.000 -11.771 0.000) 11.771 0.889 ( 0.000 11.771 0.000) 11.771 1.232 ( 0.000 -25.438 0.000) 25.438 1.232 ( 0.000 25.438 0.000) 25.438 1.847 ( 0.000 -6.224 0.000) 6.224 1.847 ( 0.000 6.224 0.000) 6.224 2.023 ( 0.000 -0.099 0.000) 0.099 2.023 ( 0.000 0.099 0.000) 0.099 2.155 ( 0.000 -10.914 0.000) 10.914 2.155 ( 0.000 10.914 0.000) 10.914 2.185 ( 0.000 -27.907 0.000) 27.907 2.185 ( 0.000 27.907 0.000) 27.907 2.355 ( 0.000 -6.793 0.000) 6.793 2.355 ( 0.000 6.793 0.000) 6.793 2.527 ( 0.000 -5.907 0.000) 5.907 2.527 ( 0.000 5.907 0.000) 5.907 2.748 ( 0.000 -2.844 0.000) 2.844 2.748 ( 0.000 2.844 0.000) 2.844 2.846 ( 0.000 -1.843 0.000) 1.843 2.846 ( 0.000 1.843 0.000) 1.843 2.854 ( 0.000 -3.111 0.000) 3.111 2.854 ( 0.000 3.111 0.000) 3.111 2.882 ( 0.000 -0.715 0.000) 0.715 2.882 ( 0.000 0.715 0.000) 0.715 3.192 ( 0.000 -1.751 0.000) 1.751 3.192 ( 0.000 1.751 0.000) 1.751 3.209 ( 0.000 -1.923 0.000) 1.923 3.209 ( 0.000 1.923 0.000) 1.923 3.322 ( 0.000 -5.793 0.000) 5.793 3.322 ( 0.000 5.793 0.000) 5.793 3.416 ( 0.000 -4.071 0.000) 4.071 3.416 ( 0.000 4.071 0.000) 4.071 3.559 ( 0.000 -6.571 0.000) 6.571 3.559 ( 0.000 6.571 0.000) 6.571 3.702 ( 0.000 -1.400 0.000) 1.400 3.702 ( 0.000 1.400 0.000) 1.400 3.747 ( 0.000 -16.428 0.000) 16.428 3.747 ( 0.000 16.428 0.000) 16.428 3.847 ( 0.000 -3.438 0.000) 3.438 3.847 ( 0.000 3.438 0.000) 3.438 3.958 ( 0.000 -12.166 0.000) 12.166 3.958 ( 0.000 12.166 0.000) 12.166 4.000 ( 0.000 -5.168 0.000) 5.168 4.000 ( 0.000 5.168 0.000) 5.168 4.155 ( 0.000 -3.200 0.000) 3.200 4.155 ( 0.000 3.200 0.000) 3.200 4.236 ( 0.000 -3.315 0.000) 3.315 4.236 ( 0.000 3.315 0.000) 3.315 4.250 ( 0.000 -0.180 0.000) 0.180 4.250 ( 0.000 0.180 0.000) 0.180 4.336 ( 0.000 -2.923 0.000) 2.923 4.336 ( 0.000 2.923 0.000) 2.923 4.624 ( 0.000 -3.089 0.000) 3.089 4.624 ( 0.000 3.089 0.000) 3.089 4.628 ( 0.000 -1.117 0.000) 1.117 4.628 ( 0.000 1.117 0.000) 1.117 4.715 ( 0.000 -5.197 0.000) 5.197 4.715 ( 0.000 5.197 0.000) 5.197 4.743 ( 0.000 -3.148 0.000) 3.148 4.743 ( 0.000 3.148 0.000) 3.148 4.766 ( 0.000 -1.848 0.000) 1.848 4.766 ( 0.000 1.848 0.000) 1.848 4.930 ( 0.000 -3.228 0.000) 3.228 4.930 ( 0.000 3.228 0.000) 3.228 5.159 ( 0.000 -0.358 0.000) 0.358 5.159 ( 0.000 0.358 0.000) 0.358 5.178 ( 0.000 -5.929 0.000) 5.929 5.178 ( 0.000 5.929 0.000) 5.929 5.322 ( 0.000 -1.207 0.000) 1.207 5.322 ( 0.000 1.207 0.000) 1.207 5.408 ( 0.000 -0.228 0.000) 0.228 5.408 ( 0.000 0.228 0.000) 0.228 5.444 ( 0.000 -7.134 0.000) 7.134 5.444 ( 0.000 7.134 0.000) 7.134 5.701 ( 0.000 -2.222 0.000) 2.222 5.701 ( 0.000 2.222 0.000) 2.222 5.840 ( 0.000 -4.912 0.000) 4.912 5.840 ( 0.000 4.912 0.000) 4.912 5.861 ( 0.000 -1.076 0.000) 1.076 5.861 ( 0.000 1.076 0.000) 1.076 6.091 ( 0.000 -5.616 0.000) 5.616 6.091 ( 0.000 5.616 0.000) 5.616 6.167 ( 0.000 -6.291 0.000) 6.291 6.167 ( 0.000 6.291 0.000) 6.291 6.239 ( 0.000 -5.688 0.000) 5.688 6.239 ( 0.000 5.688 0.000) 5.688 6.376 ( 0.000 -8.931 0.000) 8.931 6.376 ( 0.000 8.931 0.000) 8.931 6.572 ( 0.000 -0.151 0.000) 0.151 6.572 ( 0.000 0.151 0.000) 0.151 6.756 ( 0.000 -0.453 0.000) 0.453 6.756 ( 0.000 0.453 0.000) 0.453 6.906 ( 0.000 -1.456 0.000) 1.456 6.906 ( 0.000 1.456 0.000) 1.456 7.282 ( 0.000 -5.934 0.000) 5.934 7.282 ( 0.000 5.934 0.000) 5.934 7.560 ( 0.000 -3.644 0.000) 3.644 7.560 ( 0.000 3.644 0.000) 3.644 7.769 ( 0.000 -1.861 0.000) 1.861 7.769 ( 0.000 1.861 0.000) 1.861 7.814 ( 0.000 -3.961 0.000) 3.961 7.814 ( 0.000 3.961 0.000) 3.961 7.933 ( 0.000 -0.971 0.000) 0.971 7.933 ( 0.000 0.971 0.000) 0.971 7.954 ( 0.000 -5.601 0.000) 5.601 7.954 ( 0.000 5.601 0.000) 5.601 8.125 ( 0.000 -3.899 0.000) 3.899 8.125 ( 0.000 3.899 0.000) 3.899 8.163 ( 0.000 -4.806 0.000) 4.806 8.163 ( 0.000 4.806 0.000) 4.806 8.448 ( 0.000 -6.122 0.000) 6.122 8.448 ( 0.000 6.122 0.000) 6.122 8.595 ( 0.000 -1.019 0.000) 1.019 8.595 ( 0.000 1.019 0.000) 1.019 9.041 ( 0.000 -4.216 0.000) 4.216 9.041 ( 0.000 4.216 0.000) 4.216 9.145 ( 0.000 -2.001 0.000) 2.001 9.145 ( 0.000 2.001 0.000) 2.001 9.227 ( 0.000 -0.886 0.000) 0.886 9.227 ( 0.000 0.886 0.000) 0.886 11.948 ( 0.000 -3.758 0.000) 3.758 11.948 ( 0.000 3.758 0.000) 3.758 12.051 ( 0.000 -0.967 0.000) 0.967 12.051 ( 0.000 0.967 0.000) 0.967 12.176 ( 0.000 -1.837 0.000) 1.837 12.176 ( 0.000 1.837 0.000) 1.837 12.179 ( 0.000 -6.317 0.000) 6.317 12.179 ( 0.000 6.317 0.000) 6.317 12.380 ( 0.000 -1.409 0.000) 1.409 12.380 ( 0.000 1.409 0.000) 1.409 12.564 ( 0.000 -2.111 0.000) 2.111 12.564 ( 0.000 2.111 0.000) 2.111 12.749 ( 0.000 -9.241 0.000) 9.241 12.749 ( 0.000 9.241 0.000) 9.241 12.895 ( 0.000 -4.004 0.000) 4.004 12.895 ( 0.000 4.004 0.000) 4.004 13.080 ( 0.000 -0.808 0.000) 0.808 13.080 ( 0.000 0.808 0.000) 0.808 13.160 ( 0.000 -2.649 0.000) 2.649 13.160 ( 0.000 2.649 0.000) 2.649 13.225 ( 0.000 -1.672 0.000) 1.672 13.225 ( 0.000 1.672 0.000) 1.672 13.369 ( 0.000 -0.657 0.000) 0.657 13.369 ( 0.000 0.657 0.000) 0.657 13.373 ( 0.000 -2.446 0.000) 2.446 13.373 ( 0.000 2.446 0.000) 2.446 13.595 ( 0.000 -0.154 0.000) 0.154 13.595 ( 0.000 0.154 0.000) 0.154 13.811 ( 0.000 -0.466 0.000) 0.466 13.811 ( 0.000 0.466 0.000) 0.466 13.827 ( 0.000 -3.222 0.000) 3.222 13.827 ( 0.000 3.222 0.000) 3.222 14.185 ( 0.000 -3.048 0.000) 3.048 14.185 ( 0.000 3.048 0.000) 3.048 14.390 ( 0.000 -2.028 0.000) 2.028 14.390 ( 0.000 2.028 0.000) 2.028 14.468 ( 0.000 -1.071 0.000) 1.071 14.468 ( 0.000 1.071 0.000) 1.071 14.789 ( 0.000 -0.755 0.000) 0.755 14.789 ( 0.000 0.755 0.000) 0.755 21.903 ( 0.000 -4.237 0.000) 4.237 21.903 ( 0.000 4.237 0.000) 4.237 21.932 ( 0.000 -1.329 0.000) 1.329 21.932 ( 0.000 1.329 0.000) 1.329 22.124 ( 0.000 -9.151 0.000) 9.151 22.124 ( 0.000 9.151 0.000) 9.151 22.262 ( 0.000 -10.264 0.000) 10.264 22.262 ( 0.000 10.264 0.000) 10.264 22.775 ( 0.000 -2.175 0.000) 2.175 22.775 ( 0.000 2.175 0.000) 2.175 22.822 ( 0.000 -4.691 0.000) 4.691 22.822 ( 0.000 4.691 0.000) 4.691 22.973 ( 0.000 -11.011 0.000) 11.011 22.973 ( 0.000 11.011 0.000) 11.011 23.183 ( 0.000 -7.681 0.000) 7.681 23.183 ( 0.000 7.681 0.000) 7.681 23.990 ( 0.000 -9.540 0.000) 9.540 23.990 ( 0.000 9.540 0.000) 9.540 24.092 ( 0.000 -2.718 0.000) 2.718 24.092 ( 0.000 2.718 0.000) 2.718 24.353 ( 0.000 -5.683 0.000) 5.683 24.353 ( 0.000 5.683 0.000) 5.683 24.507 ( 0.000 -1.041 0.000) 1.041 24.507 ( 0.000 1.041 0.000) 1.041 25.649 ( 0.000 -0.209 0.000) 0.209 25.649 ( 0.000 0.209 0.000) 0.209 25.676 ( 0.000 -1.209 0.000) 1.209 25.676 ( 0.000 1.209 0.000) 1.209 25.761 ( 0.000 -3.214 0.000) 3.214 25.761 ( 0.000 3.214 0.000) 3.214 26.107 ( 0.000 -6.550 0.000) 6.550 26.107 ( 0.000 6.550 0.000) 6.550 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 13.876 -7.942 0.000) 15.988 1.050 ( 13.876 7.942 0.000) 15.988 1.435 ( 16.146 -18.654 0.000) 24.671 1.435 ( 16.146 18.654 0.000) 24.671 1.833 ( -1.518 -7.394 0.000) 7.548 1.833 ( -1.518 7.394 0.000) 7.548 2.042 ( 1.610 -2.160 0.000) 2.694 2.042 ( 1.610 2.160 0.000) 2.694 2.182 ( 1.390 -6.901 0.000) 7.040 2.182 ( 1.390 6.901 0.000) 7.040 2.281 ( 4.912 -15.851 0.000) 16.595 2.281 ( 4.912 15.851 0.000) 16.595 2.329 ( -1.475 -5.844 0.000) 6.028 2.329 ( -1.475 5.844 0.000) 6.028 2.550 ( 3.009 -9.875 0.000) 10.323 2.550 ( 3.009 9.875 0.000) 10.323 2.698 ( -10.768 -3.339 0.000) 11.274 2.698 ( -10.768 3.339 0.000) 11.274 2.766 ( 0.624 -3.205 0.000) 3.265 2.766 ( 0.624 3.205 0.000) 3.265 2.897 ( 4.298 -3.848 0.000) 5.768 2.897 ( 4.298 3.848 0.000) 5.768 2.944 ( 5.864 -3.124 0.000) 6.644 2.944 ( 5.864 3.124 0.000) 6.644 3.113 ( -2.617 -3.652 0.000) 4.493 3.113 ( -2.617 3.652 0.000) 4.493 3.193 ( 0.486 -1.136 0.000) 1.236 3.193 ( 0.486 1.136 0.000) 1.236 3.317 ( -1.571 -3.935 0.000) 4.237 3.317 ( -1.571 3.935 0.000) 4.237 3.433 ( 1.417 -5.343 0.000) 5.528 3.433 ( 1.417 5.343 0.000) 5.528 3.670 ( 1.601 -1.719 0.000) 2.349 3.670 ( 1.601 1.719 0.000) 2.349 3.747 ( 5.101 -5.984 0.000) 7.863 3.747 ( 5.101 5.984 0.000) 7.863 3.748 ( -0.494 -11.470 0.000) 11.480 3.748 ( -0.494 11.470 0.000) 11.480 3.854 ( 0.452 -0.653 0.000) 0.794 3.854 ( 0.452 0.653 0.000) 0.794 3.965 ( 2.989 -6.043 0.000) 6.742 3.965 ( 2.989 6.043 0.000) 6.742 4.023 ( 1.193 -2.410 0.000) 2.689 4.023 ( 1.193 2.410 0.000) 2.689 4.114 ( -1.750 -2.130 0.000) 2.757 4.114 ( -1.750 2.130 0.000) 2.757 4.172 ( -2.936 -2.025 0.000) 3.566 4.172 ( -2.936 2.025 0.000) 3.566 4.305 ( 3.322 -2.817 0.000) 4.356 4.305 ( 3.322 2.817 0.000) 4.356 4.343 ( -0.411 -2.522 0.000) 2.555 4.343 ( -0.411 2.522 0.000) 2.555 4.588 ( -6.911 -3.203 0.000) 7.617 4.588 ( -6.911 3.203 0.000) 7.617 4.608 ( -2.243 -2.727 0.000) 3.531 4.608 ( -2.243 2.727 0.000) 3.531 4.627 ( -5.963 -3.812 0.000) 7.077 4.627 ( -5.963 3.812 0.000) 7.077 4.737 ( -0.880 -2.689 0.000) 2.829 4.737 ( -0.880 2.689 0.000) 2.829 4.774 ( 1.751 -3.181 0.000) 3.631 4.774 ( 1.751 3.181 0.000) 3.631 4.863 ( -7.489 -3.472 0.000) 8.254 4.863 ( -7.489 3.472 0.000) 8.254 4.965 ( -10.316 -1.711 0.000) 10.457 4.965 ( -10.316 1.711 0.000) 10.457 5.165 ( -12.967 -2.827 0.000) 13.271 5.165 ( -12.967 2.827 0.000) 13.271 5.201 ( 2.477 -4.200 0.000) 4.876 5.201 ( 2.477 4.200 0.000) 4.876 5.392 ( 1.277 -1.554 0.000) 2.011 5.392 ( 1.277 1.554 0.000) 2.011 5.486 ( 2.771 -7.105 0.000) 7.626 5.486 ( 2.771 7.105 0.000) 7.626 5.772 ( 2.572 -2.216 0.000) 3.395 5.772 ( 2.572 2.216 0.000) 3.395 5.800 ( -3.448 -3.595 0.000) 4.981 5.800 ( -3.448 3.595 0.000) 4.981 5.878 ( 3.340 -5.856 0.000) 6.742 5.878 ( 3.340 5.856 0.000) 6.742 6.115 ( -1.391 -6.843 0.000) 6.983 6.115 ( -1.391 6.843 0.000) 6.983 6.126 ( -2.941 -5.430 0.000) 6.175 6.126 ( -2.941 5.430 0.000) 6.175 6.308 ( 5.734 -3.210 0.000) 6.571 6.308 ( 5.734 3.210 0.000) 6.571 6.400 ( 1.713 -7.868 0.000) 8.052 6.400 ( 1.713 7.868 0.000) 8.052 6.652 ( 5.926 -1.707 0.000) 6.167 6.652 ( 5.926 1.707 0.000) 6.167 6.747 ( -0.136 -1.784 0.000) 1.790 6.747 ( -0.136 1.784 0.000) 1.790 6.900 ( -0.521 -1.280 0.000) 1.382 6.900 ( -0.521 1.280 0.000) 1.382 7.182 ( -8.119 -5.439 0.000) 9.772 7.182 ( -8.119 5.439 0.000) 9.772 7.600 ( 3.015 -4.241 0.000) 5.203 7.600 ( 3.015 4.241 0.000) 5.203 7.765 ( -1.189 -1.399 0.000) 1.836 7.765 ( -1.189 1.399 0.000) 1.836 7.801 ( -0.786 -2.469 0.000) 2.591 7.801 ( -0.786 2.469 0.000) 2.591 7.888 ( -4.629 -2.304 0.000) 5.171 7.888 ( -4.629 2.304 0.000) 5.171 8.033 ( 7.835 -3.293 0.000) 8.499 8.033 ( 7.835 3.293 0.000) 8.499 8.151 ( 3.029 -2.594 0.000) 3.988 8.151 ( 3.029 2.594 0.000) 3.988 8.180 ( 0.939 -2.279 0.000) 2.465 8.180 ( 0.939 2.279 0.000) 2.465 8.457 ( 0.068 -7.472 0.000) 7.473 8.457 ( 0.068 7.472 0.000) 7.473 8.656 ( 5.339 -1.952 0.000) 5.685 8.656 ( 5.339 1.952 0.000) 5.685 9.078 ( 3.265 -4.190 0.000) 5.312 9.078 ( 3.265 4.190 0.000) 5.312 9.105 ( -4.398 -2.831 0.000) 5.230 9.105 ( -4.398 2.831 0.000) 5.230 9.238 ( 0.909 -2.434 0.000) 2.598 9.238 ( 0.909 2.434 0.000) 2.598 11.975 ( 2.508 -3.489 0.000) 4.297 11.975 ( 2.508 3.489 0.000) 4.297 12.031 ( -1.097 -1.734 0.000) 2.052 12.031 ( -1.097 1.734 0.000) 2.052 12.149 ( -2.559 -5.836 0.000) 6.372 12.149 ( -2.559 5.836 0.000) 6.372 12.185 ( 0.185 -1.340 0.000) 1.353 12.185 ( 0.185 1.340 0.000) 1.353 12.404 ( 2.036 -2.659 0.000) 3.349 12.404 ( 2.036 2.659 0.000) 3.349 12.537 ( -2.306 -2.994 0.000) 3.779 12.537 ( -2.306 2.994 0.000) 3.779 12.692 ( -3.518 -9.023 0.000) 9.684 12.692 ( -3.518 9.023 0.000) 9.684 12.873 ( -2.237 -4.828 0.000) 5.321 12.873 ( -2.237 4.828 0.000) 5.321 13.074 ( 0.781 -2.590 0.000) 2.705 13.074 ( 0.781 2.590 0.000) 2.705 13.212 ( -1.270 -1.106 0.000) 1.684 13.212 ( -1.270 1.106 0.000) 1.684 13.238 ( 4.940 -1.843 0.000) 5.273 13.238 ( 4.940 1.843 0.000) 5.273 13.364 ( -0.385 -1.131 0.000) 1.195 13.364 ( -0.385 1.131 0.000) 1.195 13.448 ( 5.788 -4.063 0.000) 7.072 13.448 ( 5.788 4.063 0.000) 7.072 13.595 ( 0.053 -1.110 0.000) 1.111 13.595 ( 0.053 1.110 0.000) 1.111 13.780 ( -2.679 -1.313 0.000) 2.984 13.780 ( -2.679 1.313 0.000) 2.984 13.799 ( -2.510 -2.782 0.000) 3.747 13.799 ( -2.510 2.782 0.000) 3.747 14.196 ( 0.864 -2.355 0.000) 2.509 14.196 ( 0.864 2.355 0.000) 2.509 14.322 ( -3.468 -1.245 0.000) 3.685 14.322 ( -3.468 1.245 0.000) 3.685 14.588 ( 7.696 -1.910 0.000) 7.929 14.588 ( 7.696 1.910 0.000) 7.929 14.805 ( 1.133 -0.597 0.000) 1.280 14.805 ( 1.133 0.597 0.000) 1.280 21.865 ( -2.644 -2.045 0.000) 3.343 21.865 ( -2.644 2.045 0.000) 3.343 21.890 ( -3.211 -1.430 0.000) 3.515 21.890 ( -3.211 1.430 0.000) 3.515 22.190 ( 4.844 -8.207 0.000) 9.530 22.190 ( 4.844 8.207 0.000) 9.530 22.295 ( 2.229 -7.698 0.000) 8.014 22.295 ( 2.229 7.698 0.000) 8.014 22.794 ( 1.589 -2.404 0.000) 2.882 22.794 ( 1.589 2.404 0.000) 2.882 22.843 ( 1.857 -5.628 0.000) 5.926 22.843 ( 1.857 5.628 0.000) 5.926 22.946 ( -1.936 -9.534 0.000) 9.728 22.946 ( -1.936 9.534 0.000) 9.728 23.148 ( -3.224 -7.462 0.000) 8.129 23.148 ( -3.224 7.462 0.000) 8.129 23.961 ( -2.527 -9.406 0.000) 9.740 23.961 ( -2.527 9.406 0.000) 9.740 23.989 ( -7.035 -7.994 0.000) 10.649 23.989 ( -7.035 7.994 0.000) 10.649 24.390 ( 3.121 -6.068 0.000) 6.824 24.390 ( 3.121 6.068 0.000) 6.824 24.531 ( 0.997 -3.983 0.000) 4.106 24.531 ( 0.997 3.983 0.000) 4.106 25.653 ( 0.374 -0.601 0.000) 0.707 25.653 ( 0.374 0.601 0.000) 0.707 25.676 ( -0.068 -1.244 0.000) 1.246 25.676 ( -0.068 1.244 0.000) 1.246 25.788 ( 2.502 -3.176 0.000) 4.044 25.788 ( 2.502 3.176 0.000) 4.044 26.064 ( -3.767 -4.480 0.000) 5.853 26.064 ( -3.767 4.480 0.000) 5.853 ======================= Grid point 14 (9/27) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 17.395 -2.065 0.000) 17.517 1.399 ( 17.395 2.065 0.000) 17.517 1.684 ( -4.833 -4.446 0.000) 6.567 1.684 ( -4.833 4.446 0.000) 6.567 1.834 ( 10.351 -11.293 0.000) 15.319 1.834 ( 10.351 11.293 0.000) 15.319 2.050 ( -4.785 -8.639 0.000) 9.876 2.050 ( -4.785 8.639 0.000) 9.876 2.149 ( -0.469 -2.055 0.000) 2.108 2.149 ( -0.469 2.055 0.000) 2.108 2.238 ( -6.582 -3.633 0.000) 7.518 2.238 ( -6.582 3.633 0.000) 7.518 2.372 ( 4.825 -4.861 0.000) 6.849 2.372 ( 4.825 4.861 0.000) 6.849 2.481 ( -5.774 -2.350 0.000) 6.234 2.481 ( -5.774 2.350 0.000) 6.234 2.692 ( 4.568 -6.421 0.000) 7.880 2.692 ( 4.568 6.421 0.000) 7.880 2.754 ( -1.677 -3.978 0.000) 4.317 2.754 ( -1.677 3.978 0.000) 4.317 3.002 ( 4.576 -2.146 0.000) 5.055 3.002 ( 4.576 2.146 0.000) 5.055 3.068 ( -0.908 -3.952 0.000) 4.055 3.068 ( -0.908 3.952 0.000) 4.055 3.158 ( 6.815 -1.984 0.000) 7.098 3.158 ( 6.815 1.984 0.000) 7.098 3.213 ( 0.358 -4.895 0.000) 4.908 3.213 ( 0.358 4.895 0.000) 4.908 3.368 ( 10.411 -3.976 0.000) 11.145 3.368 ( 10.411 3.976 0.000) 11.145 3.472 ( 2.170 -4.197 0.000) 4.725 3.472 ( 2.170 4.197 0.000) 4.725 3.631 ( -2.949 -4.475 0.000) 5.359 3.631 ( -2.949 4.475 0.000) 5.359 3.683 ( -5.598 -2.603 0.000) 6.173 3.683 ( -5.598 2.603 0.000) 6.173 3.785 ( 0.984 -7.995 0.000) 8.056 3.785 ( 0.984 7.995 0.000) 8.056 3.855 ( -2.143 -6.628 0.000) 6.966 3.855 ( -2.143 6.628 0.000) 6.966 4.013 ( -0.379 -5.329 0.000) 5.343 4.013 ( -0.379 5.329 0.000) 5.343 4.065 ( -2.175 -2.263 0.000) 3.138 4.065 ( -2.175 2.263 0.000) 3.138 4.129 ( 6.425 -4.995 0.000) 8.138 4.129 ( 6.425 4.995 0.000) 8.138 4.208 ( 3.052 -6.332 0.000) 7.029 4.208 ( 3.052 6.332 0.000) 7.029 4.299 ( -1.978 -6.732 0.000) 7.017 4.299 ( -1.978 6.732 0.000) 7.017 4.336 ( -0.185 -4.608 0.000) 4.612 4.336 ( -0.185 4.608 0.000) 4.612 4.450 ( -4.999 -5.108 0.000) 7.147 4.450 ( -4.999 5.108 0.000) 7.147 4.496 ( -9.535 -2.024 0.000) 9.747 4.496 ( -9.535 2.024 0.000) 9.747 4.497 ( -1.859 -2.249 0.000) 2.918 4.497 ( -1.859 2.249 0.000) 2.918 4.589 ( -8.476 -6.480 0.000) 10.669 4.589 ( -8.476 6.480 0.000) 10.669 4.758 ( -0.048 -5.627 0.000) 5.627 4.758 ( -0.048 5.627 0.000) 5.627 4.777 ( -1.500 -3.568 0.000) 3.871 4.777 ( -1.500 3.568 0.000) 3.871 4.899 ( 2.449 -3.685 0.000) 4.425 4.899 ( 2.449 3.685 0.000) 4.425 4.974 ( -4.933 -4.151 0.000) 6.447 4.974 ( -4.933 4.151 0.000) 6.447 5.296 ( 6.010 -3.164 0.000) 6.792 5.296 ( 6.010 3.164 0.000) 6.792 5.402 ( -2.276 -0.750 0.000) 2.396 5.402 ( -2.276 0.750 0.000) 2.396 5.556 ( 3.975 -5.118 0.000) 6.480 5.556 ( 3.975 5.118 0.000) 6.480 5.659 ( -6.016 -1.833 0.000) 6.289 5.659 ( -6.016 1.833 0.000) 6.289 5.870 ( 4.222 -3.668 0.000) 5.593 5.870 ( 4.222 3.668 0.000) 5.593 5.938 ( 0.198 -5.816 0.000) 5.820 5.938 ( 0.198 5.816 0.000) 5.820 6.054 ( -1.868 -7.897 0.000) 8.115 6.054 ( -1.868 7.897 0.000) 8.115 6.072 ( -2.004 -5.824 0.000) 6.159 6.072 ( -2.004 5.824 0.000) 6.159 6.403 ( 2.566 -1.745 0.000) 3.103 6.403 ( 2.566 1.745 0.000) 3.103 6.423 ( 0.252 -5.965 0.000) 5.971 6.423 ( 0.252 5.965 0.000) 5.971 6.749 ( 2.624 -2.690 0.000) 3.758 6.749 ( 2.624 2.690 0.000) 3.758 6.763 ( 0.951 -3.955 0.000) 4.068 6.763 ( 0.951 3.955 0.000) 4.068 6.904 ( 1.741 -4.091 0.000) 4.446 6.904 ( 1.741 4.091 0.000) 4.446 7.003 ( -7.467 -6.701 0.000) 10.033 7.003 ( -7.467 6.701 0.000) 10.033 7.665 ( 2.853 -3.436 0.000) 4.466 7.665 ( 2.853 3.436 0.000) 4.466 7.719 ( -2.487 -1.666 0.000) 2.993 7.719 ( -2.487 1.666 0.000) 2.993 7.791 ( -0.210 -2.955 0.000) 2.962 7.791 ( -0.210 2.955 0.000) 2.962 7.808 ( -2.342 -1.597 0.000) 2.835 7.808 ( -2.342 1.597 0.000) 2.835 8.150 ( 2.883 -2.221 0.000) 3.640 8.150 ( 2.883 2.221 0.000) 3.640 8.185 ( -0.622 -0.814 0.000) 1.024 8.185 ( -0.622 0.814 0.000) 1.024 8.286 ( 8.262 -3.267 0.000) 8.885 8.286 ( 8.262 3.267 0.000) 8.885 8.421 ( -3.946 -6.105 0.000) 7.269 8.421 ( -3.946 6.105 0.000) 7.269 8.799 ( 7.868 -3.303 0.000) 8.533 8.799 ( 7.868 3.303 0.000) 8.533 8.970 ( -7.821 -3.627 0.000) 8.621 8.970 ( -7.821 3.627 0.000) 8.621 9.162 ( 4.233 -4.398 0.000) 6.104 9.162 ( 4.233 4.398 0.000) 6.104 9.232 ( -1.915 -4.688 0.000) 5.064 9.232 ( -1.915 4.688 0.000) 5.064 12.027 ( 0.860 -3.025 0.000) 3.145 12.027 ( 0.860 3.025 0.000) 3.145 12.040 ( 2.142 -2.738 0.000) 3.477 12.040 ( 2.142 2.738 0.000) 3.477 12.098 ( -0.498 -3.584 0.000) 3.618 12.098 ( -0.498 3.584 0.000) 3.618 12.158 ( -3.039 -0.501 0.000) 3.080 12.158 ( -3.039 0.501 0.000) 3.080 12.438 ( 1.305 -7.030 0.000) 7.150 12.438 ( 1.305 7.030 0.000) 7.150 12.481 ( -2.676 -5.550 0.000) 6.161 12.481 ( -2.676 5.550 0.000) 6.161 12.689 ( 3.760 -6.564 0.000) 7.565 12.689 ( 3.760 6.564 0.000) 7.565 12.795 ( -4.983 -5.596 0.000) 7.493 12.795 ( -4.983 5.596 0.000) 7.493 13.112 ( 2.539 -2.275 0.000) 3.409 13.112 ( 2.539 2.275 0.000) 3.409 13.170 ( -2.626 -0.896 0.000) 2.774 13.170 ( -2.626 0.896 0.000) 2.774 13.323 ( 2.794 -1.539 0.000) 3.190 13.323 ( 2.794 1.539 0.000) 3.190 13.356 ( -0.596 -1.742 0.000) 1.841 13.356 ( -0.596 1.742 0.000) 1.841 13.565 ( 4.410 -4.475 0.000) 6.283 13.565 ( 4.410 4.475 0.000) 6.283 13.601 ( 0.349 -0.699 0.000) 0.781 13.601 ( 0.349 0.699 0.000) 0.781 13.721 ( -2.076 -3.394 0.000) 3.978 13.721 ( -2.076 3.394 0.000) 3.978 13.735 ( -3.016 -0.515 0.000) 3.059 13.735 ( -3.016 0.515 0.000) 3.059 14.220 ( 1.472 -0.920 0.000) 1.736 14.220 ( 1.472 0.920 0.000) 1.736 14.261 ( -2.425 -0.316 0.000) 2.445 14.261 ( -2.425 0.316 0.000) 2.445 14.738 ( 5.725 -1.593 0.000) 5.942 14.738 ( 5.725 1.593 0.000) 5.942 14.811 ( -1.199 -0.774 0.000) 1.427 14.811 ( -1.199 0.774 0.000) 1.427 21.821 ( -1.084 -0.993 0.000) 1.470 21.821 ( -1.084 0.993 0.000) 1.470 21.830 ( -1.911 -0.646 0.000) 2.017 21.830 ( -1.911 0.646 0.000) 2.017 22.282 ( 3.363 -4.981 0.000) 6.010 22.282 ( 3.363 4.981 0.000) 6.010 22.321 ( -0.201 -1.734 0.000) 1.746 22.321 ( -0.201 1.734 0.000) 1.746 22.831 ( 1.682 -4.809 0.000) 5.095 22.831 ( 1.682 4.809 0.000) 5.095 22.863 ( -1.061 -9.081 0.000) 9.143 22.863 ( -1.061 9.081 0.000) 9.143 22.952 ( 3.741 -5.211 0.000) 6.415 22.952 ( 3.741 5.211 0.000) 6.415 23.056 ( -5.187 -6.709 0.000) 8.481 23.056 ( -5.187 6.709 0.000) 8.481 23.886 ( -1.908 -10.907 0.000) 11.073 23.886 ( -1.908 10.907 0.000) 11.073 23.901 ( -2.564 -10.086 0.000) 10.407 23.901 ( -2.564 10.086 0.000) 10.407 24.465 ( 3.522 -6.206 0.000) 7.135 24.465 ( 3.522 6.206 0.000) 7.135 24.523 ( -1.745 -5.737 0.000) 5.997 24.523 ( -1.745 5.737 0.000) 5.997 25.663 ( 0.485 -1.016 0.000) 1.126 25.663 ( 0.485 1.016 0.000) 1.126 25.672 ( -0.335 -1.234 0.000) 1.279 25.672 ( -0.335 1.234 0.000) 1.279 25.863 ( 4.445 -2.986 0.000) 5.354 25.863 ( 4.445 2.986 0.000) 5.354 25.966 ( -5.110 -2.767 0.000) 5.811 25.966 ( -5.110 2.767 0.000) 5.811 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 0.000 0.000 20.961) 20.961 0.628 ( 0.000 0.000 31.285) 31.285 1.175 ( 0.000 0.000 57.106) 57.106 1.217 ( 0.000 0.000 16.185) 16.185 1.549 ( 0.000 0.000 -11.165) 11.165 1.714 ( 0.000 0.000 10.191) 10.191 2.128 ( 0.000 0.000 -0.654) 0.654 2.199 ( 0.000 0.000 4.381) 4.381 2.209 ( 0.000 0.000 4.366) 4.366 2.254 ( 0.000 0.000 -6.604) 6.604 2.254 ( 0.000 0.000 -15.840) 15.840 2.391 ( 0.000 0.000 -13.438) 13.438 2.428 ( 0.000 0.000 -7.974) 7.974 2.428 ( 0.000 0.000 5.166) 5.166 2.458 ( 0.000 0.000 -5.401) 5.401 2.630 ( 0.000 0.000 -11.344) 11.344 2.703 ( 0.000 0.000 -1.905) 1.905 2.716 ( 0.000 0.000 -1.067) 1.067 2.723 ( 0.000 0.000 -0.426) 0.426 2.749 ( 0.000 0.000 -3.471) 3.471 2.836 ( 0.000 0.000 -3.617) 3.617 2.908 ( 0.000 0.000 -0.930) 0.930 2.911 ( 0.000 0.000 10.266) 10.266 3.043 ( 0.000 0.000 2.513) 2.513 3.064 ( 0.000 0.000 4.183) 4.183 3.109 ( 0.000 0.000 -0.628) 0.628 3.160 ( 0.000 0.000 6.119) 6.119 3.324 ( 0.000 0.000 -3.561) 3.561 3.349 ( 0.000 0.000 1.391) 1.391 3.365 ( 0.000 0.000 3.397) 3.397 3.381 ( 0.000 0.000 9.049) 9.049 3.385 ( 0.000 0.000 5.871) 5.871 3.517 ( 0.000 0.000 2.975) 2.975 3.570 ( 0.000 0.000 2.348) 2.348 3.583 ( 0.000 0.000 -7.264) 7.264 3.649 ( 0.000 0.000 -4.179) 4.179 3.732 ( 0.000 0.000 -0.897) 0.897 3.815 ( 0.000 0.000 -0.318) 0.318 3.909 ( 0.000 0.000 -4.753) 4.753 3.914 ( 0.000 0.000 2.977) 2.977 3.928 ( 0.000 0.000 -1.043) 1.043 3.936 ( 0.000 0.000 -0.545) 0.545 3.966 ( 0.000 0.000 6.590) 6.590 4.080 ( 0.000 0.000 -4.961) 4.961 4.133 ( 0.000 0.000 -1.168) 1.168 4.190 ( 0.000 0.000 0.062) 0.062 4.190 ( 0.000 0.000 3.828) 3.828 4.258 ( 0.000 0.000 -0.354) 0.354 4.302 ( 0.000 0.000 -7.107) 7.107 4.318 ( 0.000 0.000 -1.332) 1.332 4.363 ( 0.000 0.000 -7.931) 7.931 4.392 ( 0.000 0.000 -5.602) 5.602 4.401 ( 0.000 0.000 -0.956) 0.956 4.425 ( 0.000 0.000 2.998) 2.998 4.470 ( 0.000 0.000 3.978) 3.978 4.560 ( 0.000 0.000 -0.432) 0.432 4.567 ( 0.000 0.000 -1.701) 1.701 4.701 ( 0.000 0.000 -0.307) 0.307 4.722 ( 0.000 0.000 -6.066) 6.066 4.846 ( 0.000 0.000 -3.703) 3.703 4.868 ( 0.000 0.000 4.132) 4.132 4.955 ( 0.000 0.000 2.267) 2.267 4.957 ( 0.000 0.000 0.853) 0.853 5.003 ( 0.000 0.000 -1.985) 1.985 5.008 ( 0.000 0.000 -12.345) 12.345 5.081 ( 0.000 0.000 -0.716) 0.716 5.127 ( 0.000 0.000 -2.080) 2.080 5.132 ( 0.000 0.000 -1.112) 1.112 5.355 ( 0.000 0.000 0.013) 0.013 5.395 ( 0.000 0.000 -1.193) 1.193 5.424 ( 0.000 0.000 -2.907) 2.907 5.463 ( 0.000 0.000 -5.265) 5.265 5.527 ( 0.000 0.000 5.983) 5.983 5.558 ( 0.000 0.000 6.748) 6.748 5.738 ( 0.000 0.000 5.431) 5.431 5.741 ( 0.000 0.000 1.993) 1.993 5.755 ( 0.000 0.000 0.689) 0.689 5.776 ( 0.000 0.000 -1.956) 1.956 5.899 ( 0.000 0.000 5.719) 5.719 5.929 ( 0.000 0.000 5.802) 5.802 5.951 ( 0.000 0.000 3.384) 3.384 6.075 ( 0.000 0.000 0.537) 0.537 6.157 ( 0.000 0.000 2.922) 2.922 6.182 ( 0.000 0.000 -3.480) 3.480 6.253 ( 0.000 0.000 -1.151) 1.151 6.277 ( 0.000 0.000 -4.482) 4.482 6.463 ( 0.000 0.000 3.828) 3.828 6.476 ( 0.000 0.000 -1.663) 1.663 6.533 ( 0.000 0.000 2.517) 2.517 6.584 ( 0.000 0.000 -4.520) 4.520 6.665 ( 0.000 0.000 2.514) 2.514 6.823 ( 0.000 0.000 -0.471) 0.471 6.852 ( 0.000 0.000 -0.973) 0.973 6.853 ( 0.000 0.000 5.818) 5.818 6.930 ( 0.000 0.000 -0.801) 0.801 7.116 ( 0.000 0.000 -6.816) 6.816 7.492 ( 0.000 0.000 4.046) 4.046 7.671 ( 0.000 0.000 -1.477) 1.477 7.739 ( 0.000 0.000 -0.008) 0.008 7.768 ( 0.000 0.000 -4.954) 4.954 7.794 ( 0.000 0.000 3.040) 3.040 7.848 ( 0.000 0.000 3.179) 3.179 7.912 ( 0.000 0.000 -0.175) 0.175 7.950 ( 0.000 0.000 -1.005) 1.005 8.012 ( 0.000 0.000 1.294) 1.294 8.019 ( 0.000 0.000 1.004) 1.004 8.076 ( 0.000 0.000 0.293) 0.293 8.178 ( 0.000 0.000 -0.707) 0.707 8.273 ( 0.000 0.000 -3.565) 3.565 8.280 ( 0.000 0.000 -3.934) 3.934 8.332 ( 0.000 0.000 8.004) 8.004 8.581 ( 0.000 0.000 2.210) 2.210 8.588 ( 0.000 0.000 1.563) 1.563 8.864 ( 0.000 0.000 -1.823) 1.823 8.997 ( 0.000 0.000 -6.810) 6.810 9.032 ( 0.000 0.000 -8.806) 8.806 9.068 ( 0.000 0.000 2.326) 2.326 9.177 ( 0.000 0.000 2.332) 2.332 9.228 ( 0.000 0.000 -0.088) 0.088 9.279 ( 0.000 0.000 0.533) 0.533 11.920 ( 0.000 0.000 -1.884) 1.884 11.938 ( 0.000 0.000 0.188) 0.188 12.017 ( 0.000 0.000 -0.563) 0.563 12.126 ( 0.000 0.000 2.156) 2.156 12.154 ( 0.000 0.000 -1.421) 1.421 12.208 ( 0.000 0.000 8.401) 8.401 12.267 ( 0.000 0.000 -3.502) 3.502 12.291 ( 0.000 0.000 1.533) 1.533 12.329 ( 0.000 0.000 -2.001) 2.001 12.370 ( 0.000 0.000 -2.689) 2.689 12.530 ( 0.000 0.000 -4.726) 4.726 12.536 ( 0.000 0.000 7.664) 7.664 12.543 ( 0.000 0.000 -8.483) 8.483 12.648 ( 0.000 0.000 -1.840) 1.840 12.879 ( 0.000 0.000 -4.354) 4.354 12.894 ( 0.000 0.000 -1.997) 1.997 13.032 ( 0.000 0.000 3.448) 3.448 13.103 ( 0.000 0.000 3.385) 3.385 13.251 ( 0.000 0.000 -1.815) 1.815 13.256 ( 0.000 0.000 3.996) 3.996 13.290 ( 0.000 0.000 -0.904) 0.904 13.351 ( 0.000 0.000 2.097) 2.097 13.366 ( 0.000 0.000 6.519) 6.519 13.369 ( 0.000 0.000 3.997) 3.997 13.417 ( 0.000 0.000 -0.069) 0.069 13.494 ( 0.000 0.000 1.646) 1.646 13.498 ( 0.000 0.000 -5.040) 5.040 13.619 ( 0.000 0.000 -3.080) 3.080 13.627 ( 0.000 0.000 -1.528) 1.528 13.647 ( 0.000 0.000 7.365) 7.365 13.706 ( 0.000 0.000 -1.910) 1.910 13.931 ( 0.000 0.000 1.259) 1.259 14.214 ( 0.000 0.000 4.055) 4.055 14.283 ( 0.000 0.000 -1.387) 1.387 14.426 ( 0.000 0.000 -3.911) 3.911 14.498 ( 0.000 0.000 5.822) 5.822 14.537 ( 0.000 0.000 3.328) 3.328 14.556 ( 0.000 0.000 -4.342) 4.342 14.773 ( 0.000 0.000 -1.449) 1.449 14.811 ( 0.000 0.000 -1.800) 1.800 21.710 ( 0.000 0.000 -0.440) 0.440 21.758 ( 0.000 0.000 -1.310) 1.310 21.936 ( 0.000 0.000 1.418) 1.418 21.986 ( 0.000 0.000 2.657) 2.657 22.014 ( 0.000 0.000 -0.578) 0.578 22.302 ( 0.000 0.000 -0.005) 0.005 22.329 ( 0.000 0.000 1.486) 1.486 22.405 ( 0.000 0.000 -7.459) 7.459 22.747 ( 0.000 0.000 3.506) 3.506 22.748 ( 0.000 0.000 0.633) 0.633 22.801 ( 0.000 0.000 -1.497) 1.497 22.855 ( 0.000 0.000 -0.257) 0.257 22.928 ( 0.000 0.000 6.175) 6.175 22.983 ( 0.000 0.000 5.118) 5.118 23.027 ( 0.000 0.000 6.650) 6.650 23.085 ( 0.000 0.000 -2.119) 2.119 23.384 ( 0.000 0.000 -1.498) 1.498 24.052 ( 0.000 0.000 0.713) 0.713 24.054 ( 0.000 0.000 -14.399) 14.399 24.160 ( 0.000 0.000 -2.419) 2.419 24.492 ( 0.000 0.000 7.525) 7.525 24.529 ( 0.000 0.000 0.915) 0.915 24.768 ( 0.000 0.000 -4.222) 4.222 24.853 ( 0.000 0.000 -3.280) 3.280 25.562 ( 0.000 0.000 0.694) 0.694 25.599 ( 0.000 0.000 -0.661) 0.661 25.679 ( 0.000 0.000 2.918) 2.918 25.713 ( 0.000 0.000 1.764) 1.764 25.803 ( 0.000 0.000 -0.219) 0.219 25.895 ( 0.000 0.000 -2.456) 2.456 26.028 ( 0.000 0.000 0.837) 0.837 26.101 ( 0.000 0.000 -1.028) 1.028 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 21.898 0.000 10.767) 24.402 0.987 ( 23.304 0.000 22.465) 32.369 1.323 ( 8.968 0.000 14.788) 17.295 1.556 ( 29.067 0.000 32.276) 43.436 1.646 ( 9.947 0.000 -5.138) 11.195 1.709 ( -1.132 0.000 9.812) 9.877 2.100 ( -4.254 0.000 -1.856) 4.641 2.205 ( -3.991 0.000 -6.105) 7.294 2.221 ( -5.234 0.000 2.036) 5.616 2.247 ( 4.818 0.000 1.943) 5.195 2.274 ( -1.963 0.000 2.258) 2.991 2.347 ( -5.038 0.000 -5.840) 7.713 2.354 ( 4.531 0.000 -8.876) 9.966 2.447 ( 1.731 0.000 -8.197) 8.378 2.475 ( -4.705 0.000 -7.571) 8.914 2.554 ( -2.997 0.000 -8.433) 8.950 2.652 ( -4.458 0.000 -0.765) 4.523 2.708 ( 2.924 0.000 -2.276) 3.705 2.723 ( -2.785 0.000 -4.029) 4.898 2.781 ( 1.351 0.000 -0.031) 1.351 2.831 ( 1.868 0.000 -0.151) 1.874 2.911 ( 0.273 0.000 -2.083) 2.101 2.951 ( 2.317 0.000 6.378) 6.786 3.054 ( 4.280 0.000 -2.985) 5.218 3.064 ( 1.678 0.000 4.312) 4.627 3.130 ( 0.908 0.000 7.754) 7.807 3.148 ( 2.693 0.000 1.593) 3.129 3.296 ( -2.049 0.000 5.370) 5.748 3.334 ( -2.668 0.000 6.151) 6.705 3.362 ( 1.857 0.000 -1.392) 2.321 3.396 ( 3.081 0.000 1.175) 3.298 3.431 ( -3.404 0.000 2.797) 4.406 3.518 ( 1.097 0.000 6.340) 6.434 3.535 ( 6.641 0.000 0.308) 6.648 3.696 ( 4.733 0.000 -1.497) 4.964 3.711 ( 3.625 0.000 -5.086) 6.245 3.730 ( -3.727 0.000 -4.125) 5.559 3.846 ( -3.272 0.000 0.702) 3.346 3.906 ( -1.421 0.000 -0.816) 1.638 3.920 ( 1.569 0.000 4.466) 4.734 3.924 ( 7.240 0.000 -5.006) 8.803 3.980 ( 0.363 0.000 -1.136) 1.193 4.046 ( 1.864 0.000 -2.338) 2.990 4.087 ( 2.555 0.000 1.730) 3.085 4.131 ( 0.055 0.000 0.098) 0.112 4.157 ( -6.770 0.000 3.565) 7.651 4.171 ( -1.402 0.000 -4.722) 4.926 4.224 ( -0.351 0.000 -2.703) 2.726 4.328 ( -2.322 0.000 -5.066) 5.572 4.338 ( 4.485 0.000 3.345) 5.595 4.378 ( 2.919 0.000 -1.436) 3.253 4.394 ( -0.442 0.000 -5.407) 5.425 4.414 ( 3.815 0.000 -2.458) 4.538 4.441 ( 3.037 0.000 -3.091) 4.333 4.530 ( 1.912 0.000 2.450) 3.107 4.563 ( -0.319 0.000 -1.466) 1.500 4.573 ( 1.899 0.000 -1.011) 2.151 4.609 ( -7.526 0.000 1.040) 7.598 4.724 ( 0.077 0.000 -5.711) 5.712 4.754 ( -6.243 0.000 3.235) 7.031 4.777 ( -6.923 0.000 -1.142) 7.017 4.861 ( -7.612 0.000 -0.320) 7.618 4.885 ( -10.341 0.000 0.348) 10.347 4.895 ( -4.785 0.000 -4.902) 6.850 4.975 ( -10.617 0.000 -2.999) 11.032 5.002 ( -1.106 0.000 -2.986) 3.185 5.076 ( -2.469 0.000 1.238) 2.763 5.100 ( 0.297 0.000 -5.945) 5.952 5.176 ( -10.333 0.000 1.076) 10.389 5.245 ( -6.087 0.000 -2.486) 6.575 5.366 ( -1.981 0.000 -4.395) 4.821 5.482 ( -4.541 0.000 0.735) 4.600 5.522 ( 2.011 0.000 -3.270) 3.839 5.535 ( -1.640 0.000 3.091) 3.499 5.666 ( -3.785 0.000 2.331) 4.445 5.713 ( -1.305 0.000 -0.509) 1.401 5.821 ( -1.687 0.000 1.145) 2.039 5.846 ( -4.081 0.000 4.574) 6.130 5.888 ( 8.143 0.000 -0.840) 8.186 5.995 ( 3.551 0.000 6.774) 7.648 6.013 ( 2.706 0.000 4.173) 4.974 6.045 ( -1.575 0.000 1.612) 2.254 6.082 ( -3.307 0.000 9.247) 9.821 6.191 ( 1.494 0.000 -0.973) 1.783 6.230 ( 4.856 0.000 -0.209) 4.861 6.409 ( -1.369 0.000 0.526) 1.467 6.512 ( 2.712 0.000 -0.717) 2.805 6.527 ( -0.146 0.000 3.337) 3.340 6.547 ( 5.188 0.000 -8.901) 10.303 6.663 ( 6.044 0.000 -4.008) 7.252 6.675 ( 1.393 0.000 2.811) 3.137 6.747 ( -5.265 0.000 5.097) 7.328 6.803 ( 0.244 0.000 -0.589) 0.638 6.894 ( -0.392 0.000 0.704) 0.806 6.951 ( 0.094 0.000 -0.832) 0.837 7.134 ( -0.293 0.000 -5.997) 6.004 7.527 ( 2.986 0.000 4.280) 5.219 7.675 ( 0.194 0.000 -2.635) 2.642 7.712 ( -1.994 0.000 1.347) 2.406 7.777 ( -1.339 0.000 2.716) 3.028 7.781 ( 0.218 0.000 -2.137) 2.148 7.852 ( 1.008 0.000 1.607) 1.897 7.922 ( -4.208 0.000 7.393) 8.506 7.971 ( 1.873 0.000 1.443) 2.364 8.001 ( 4.148 0.000 -0.901) 4.245 8.064 ( 4.189 0.000 0.442) 4.213 8.168 ( 9.014 0.000 -2.548) 9.367 8.200 ( 1.676 0.000 -1.506) 2.253 8.261 ( -1.824 0.000 -2.727) 3.281 8.265 ( -0.737 0.000 -0.269) 0.784 8.307 ( -1.470 0.000 3.861) 4.131 8.619 ( 2.765 0.000 2.014) 3.421 8.664 ( 1.481 0.000 -1.213) 1.915 8.796 ( -1.053 0.000 3.238) 3.405 8.905 ( 3.385 0.000 -1.354) 3.646 9.006 ( -5.469 0.000 2.812) 6.149 9.122 ( 3.672 0.000 -7.232) 8.111 9.144 ( -2.912 0.000 1.989) 3.526 9.223 ( -3.966 0.000 0.189) 3.971 9.364 ( 2.106 0.000 -12.576) 12.751 11.926 ( -0.334 0.000 0.719) 0.793 11.950 ( 2.472 0.000 -1.661) 2.978 12.010 ( -0.345 0.000 0.639) 0.726 12.133 ( 0.681 0.000 1.661) 1.795 12.178 ( 1.505 0.000 -0.786) 1.698 12.184 ( -2.213 0.000 6.095) 6.484 12.273 ( -3.463 0.000 -0.096) 3.464 12.292 ( -5.951 0.000 -0.809) 6.005 12.322 ( 3.685 0.000 -3.671) 5.202 12.322 ( 1.542 0.000 -0.093) 1.544 12.472 ( -3.139 0.000 -3.496) 4.698 12.533 ( -1.057 0.000 -8.439) 8.504 12.537 ( 0.774 0.000 4.512) 4.578 12.656 ( 1.211 0.000 -2.674) 2.936 12.865 ( -2.606 0.000 -2.356) 3.513 12.868 ( -1.370 0.000 -5.892) 6.049 13.064 ( 2.380 0.000 3.650) 4.358 13.153 ( 3.789 0.000 1.837) 4.210 13.258 ( 0.787 0.000 1.716) 1.888 13.261 ( -2.815 0.000 0.266) 2.827 13.290 ( 2.450 0.000 -1.447) 2.845 13.338 ( -0.221 0.000 2.534) 2.543 13.341 ( -1.676 0.000 1.809) 2.466 13.376 ( 0.641 0.000 6.041) 6.075 13.438 ( 1.802 0.000 4.892) 5.213 13.500 ( 0.022 0.000 -2.420) 2.420 13.551 ( -3.736 0.000 -2.040) 4.257 13.572 ( -3.176 0.000 -0.044) 3.176 13.606 ( 5.084 0.000 0.422) 5.101 13.711 ( 3.360 0.000 0.825) 3.460 13.734 ( 2.217 0.000 -0.817) 2.363 13.909 ( -2.258 0.000 1.321) 2.616 14.229 ( 1.403 0.000 4.551) 4.762 14.285 ( 0.131 0.000 -0.795) 0.806 14.383 ( -2.744 0.000 1.154) 2.977 14.409 ( -4.716 0.000 5.546) 7.280 14.601 ( 3.472 0.000 1.972) 3.993 14.627 ( 6.345 0.000 -1.371) 6.491 14.781 ( 0.721 0.000 -2.303) 2.414 14.815 ( 0.270 0.000 -2.250) 2.266 21.758 ( 0.400 0.000 0.425) 0.583 21.759 ( 3.881 0.000 0.880) 3.979 21.906 ( -3.417 0.000 4.337) 5.522 21.936 ( -3.881 0.000 3.176) 5.015 22.016 ( 1.035 0.000 -1.453) 1.784 22.166 ( 1.282 0.000 1.404) 1.901 22.338 ( 0.240 0.000 1.229) 1.252 22.517 ( 0.338 0.000 -6.285) 6.294 22.692 ( -5.258 0.000 -0.491) 5.281 22.739 ( -6.744 0.000 1.932) 7.015 22.753 ( 0.328 0.000 -2.736) 2.755 22.798 ( -1.287 0.000 -1.196) 1.758 22.992 ( -0.921 0.000 10.721) 10.760 22.994 ( 3.128 0.000 4.117) 5.170 23.089 ( 0.027 0.000 -1.062) 1.062 23.117 ( 1.769 0.000 -7.269) 7.481 23.429 ( 6.891 0.000 -1.010) 6.965 24.053 ( -8.230 0.000 6.602) 10.551 24.069 ( 1.721 0.000 -12.520) 12.637 24.100 ( 3.443 0.000 -0.681) 3.510 24.465 ( -1.422 0.000 3.376) 3.663 24.537 ( -0.191 0.000 4.264) 4.269 24.736 ( 1.495 0.000 -7.586) 7.731 24.932 ( 1.580 0.000 -5.243) 5.476 25.582 ( 1.883 0.000 0.698) 2.008 25.608 ( 0.812 0.000 -0.147) 0.825 25.672 ( -0.631 0.000 2.433) 2.514 25.716 ( 0.102 0.000 2.182) 2.184 25.819 ( 0.594 0.000 -1.052) 1.208 25.853 ( -2.811 0.000 -0.636) 2.882 25.857 ( -11.315 0.000 9.306) 14.650 26.006 ( -2.000 0.000 -0.716) 2.124 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 23.308 0.000 4.557) 23.749 1.497 ( 24.837 0.000 14.340) 28.679 1.531 ( 6.210 0.000 13.447) 14.812 1.615 ( -6.950 0.000 4.034) 8.036 1.813 ( -15.534 0.000 7.344) 17.183 1.860 ( 11.427 0.000 -6.213) 13.007 2.004 ( -17.854 0.000 7.159) 19.236 2.055 ( 3.657 0.000 -3.465) 5.037 2.103 ( -3.701 0.000 2.886) 4.694 2.208 ( 2.953 0.000 -0.898) 3.087 2.265 ( -8.612 0.000 -1.800) 8.798 2.269 ( -1.902 0.000 0.167) 1.909 2.442 ( 3.182 0.000 -5.598) 6.440 2.471 ( 0.162 0.000 -5.443) 5.445 2.497 ( 11.718 0.000 1.183) 11.777 2.597 ( 0.271 0.000 -6.449) 6.454 2.603 ( 1.704 0.000 -2.638) 3.140 2.675 ( -2.442 0.000 -4.156) 4.821 2.738 ( -1.321 0.000 -3.553) 3.791 2.749 ( -2.466 0.000 -1.783) 3.043 2.953 ( 9.393 0.000 2.658) 9.762 3.014 ( 4.854 0.000 3.870) 6.208 3.015 ( 9.020 0.000 -1.759) 9.190 3.083 ( -4.038 0.000 -1.262) 4.231 3.117 ( 1.823 0.000 5.807) 6.086 3.185 ( -2.820 0.000 4.100) 4.976 3.244 ( -0.076 0.000 6.932) 6.933 3.322 ( 7.350 0.000 0.691) 7.382 3.339 ( 11.360 0.000 4.288) 12.142 3.366 ( -0.082 0.000 -0.341) 0.351 3.429 ( 1.394 0.000 1.040) 1.739 3.500 ( 6.782 0.000 1.049) 6.862 3.596 ( -6.639 0.000 -3.790) 7.645 3.598 ( 8.226 0.000 2.913) 8.726 3.718 ( 3.190 0.000 -0.680) 3.262 3.721 ( -0.323 0.000 0.412) 0.524 3.776 ( -7.284 0.000 0.978) 7.349 3.777 ( -1.922 0.000 2.494) 3.149 3.820 ( -2.188 0.000 2.594) 3.394 3.871 ( -8.459 0.000 3.813) 9.279 3.934 ( 2.075 0.000 1.549) 2.590 3.950 ( -2.839 0.000 1.170) 3.071 3.981 ( 1.882 0.000 4.098) 4.510 4.041 ( -0.958 0.000 -1.525) 1.801 4.089 ( -6.102 0.000 2.086) 6.449 4.195 ( 3.926 0.000 -2.474) 4.640 4.226 ( -13.657 0.000 -2.752) 13.932 4.262 ( -2.303 0.000 -2.324) 3.272 4.269 ( -1.545 0.000 -4.105) 4.386 4.310 ( -5.829 0.000 -3.326) 6.711 4.339 ( 5.263 0.000 -2.772) 5.948 4.432 ( -5.247 0.000 -0.481) 5.269 4.432 ( 3.290 0.000 -5.847) 6.709 4.470 ( 1.259 0.000 -3.386) 3.612 4.505 ( 0.928 0.000 -0.934) 1.317 4.511 ( 2.579 0.000 -0.159) 2.584 4.551 ( -0.880 0.000 -0.514) 1.019 4.617 ( -8.189 0.000 2.140) 8.464 4.620 ( -1.457 0.000 -3.155) 3.475 4.663 ( -6.679 0.000 -4.237) 7.909 4.689 ( 5.374 0.000 -0.970) 5.461 4.748 ( 4.145 0.000 -1.557) 4.428 4.808 ( -3.355 0.000 -5.530) 6.469 4.821 ( -5.952 0.000 0.597) 5.982 4.880 ( 5.998 0.000 -2.398) 6.459 4.933 ( 1.742 0.000 0.412) 1.790 4.958 ( -2.251 0.000 -5.415) 5.864 5.087 ( -5.427 0.000 -2.824) 6.118 5.187 ( 3.625 0.000 -0.065) 3.625 5.233 ( 3.329 0.000 -4.999) 6.006 5.293 ( -4.734 0.000 -3.477) 5.874 5.342 ( -6.821 0.000 -6.011) 9.091 5.545 ( 3.857 0.000 4.318) 5.789 5.549 ( 1.402 0.000 -3.938) 4.180 5.597 ( -2.676 0.000 -2.154) 3.435 5.683 ( -3.022 0.000 -4.805) 5.677 5.716 ( -6.507 0.000 8.253) 10.509 5.731 ( -3.863 0.000 0.802) 3.946 6.012 ( 1.022 0.000 -0.916) 1.372 6.030 ( -0.821 0.000 3.743) 3.832 6.041 ( 1.118 0.000 8.684) 8.756 6.054 ( -0.422 0.000 10.054) 10.063 6.061 ( 5.820 0.000 -0.742) 5.867 6.168 ( -3.412 0.000 -3.879) 5.166 6.372 ( 6.928 0.000 2.904) 7.512 6.440 ( 4.508 0.000 -0.485) 4.534 6.481 ( -3.302 0.000 2.797) 4.327 6.547 ( -4.050 0.000 -4.023) 5.709 6.591 ( 2.804 0.000 4.317) 5.148 6.650 ( -3.445 0.000 5.886) 6.820 6.742 ( 4.641 0.000 1.811) 4.981 6.776 ( 3.929 0.000 -3.509) 5.268 6.817 ( -0.048 0.000 -2.294) 2.295 6.842 ( -4.092 0.000 0.532) 4.127 6.979 ( 3.443 0.000 -0.568) 3.490 7.075 ( -4.609 0.000 -2.333) 5.166 7.598 ( 3.348 0.000 4.085) 5.282 7.662 ( -2.702 0.000 2.624) 3.767 7.686 ( 1.312 0.000 -1.984) 2.379 7.739 ( -3.287 0.000 -0.547) 3.332 7.768 ( 1.078 0.000 3.765) 3.917 7.826 ( -4.080 0.000 7.095) 8.185 7.917 ( 4.244 0.000 2.850) 5.112 7.985 ( -1.412 0.000 5.100) 5.292 8.109 ( 5.096 0.000 -0.871) 5.170 8.166 ( 4.629 0.000 -2.167) 5.111 8.202 ( -3.590 0.000 -1.427) 3.863 8.220 ( -0.428 0.000 -3.601) 3.626 8.258 ( 0.433 0.000 1.156) 1.235 8.281 ( -1.336 0.000 -0.131) 1.343 8.394 ( 10.561 0.000 -5.748) 12.024 8.576 ( -6.586 0.000 -5.082) 8.319 8.709 ( 5.903 0.000 3.087) 6.662 8.859 ( -7.735 0.000 3.547) 8.509 8.933 ( 8.657 0.000 1.509) 8.788 8.987 ( 4.016 0.000 -0.028) 4.016 9.070 ( -3.823 0.000 1.188) 4.004 9.103 ( -7.111 0.000 0.537) 7.131 9.217 ( 5.168 0.000 -7.274) 8.923 9.324 ( -4.427 0.000 -9.656) 10.623 11.950 ( 2.723 0.000 1.115) 2.942 12.007 ( -0.969 0.000 2.443) 2.628 12.021 ( 4.300 0.000 -1.324) 4.500 12.121 ( -2.004 0.000 2.525) 3.224 12.123 ( -4.525 0.000 -1.031) 4.641 12.163 ( -4.995 0.000 2.917) 5.784 12.177 ( 1.958 0.000 -0.698) 2.079 12.231 ( -1.751 0.000 -0.810) 1.929 12.339 ( 1.701 0.000 5.309) 5.574 12.404 ( -3.478 0.000 2.422) 4.238 12.411 ( 4.287 0.000 -5.571) 7.030 12.491 ( -3.014 0.000 -7.556) 8.135 12.642 ( 8.088 0.000 -6.144) 10.157 12.709 ( 3.632 0.000 -3.251) 4.875 12.793 ( -3.971 0.000 -2.793) 4.855 12.799 ( -5.575 0.000 -8.008) 9.757 13.117 ( 2.715 0.000 3.569) 4.484 13.185 ( -3.787 0.000 2.239) 4.399 13.246 ( 4.666 0.000 0.347) 4.679 13.278 ( 1.170 0.000 0.958) 1.512 13.304 ( -1.222 0.000 1.233) 1.735 13.324 ( -1.983 0.000 0.805) 2.141 13.368 ( 4.311 0.000 -1.405) 4.534 13.394 ( 1.312 0.000 5.997) 6.139 13.448 ( -4.262 0.000 2.545) 4.964 13.465 ( -3.758 0.000 -0.084) 3.759 13.483 ( 1.606 0.000 3.487) 3.839 13.515 ( -1.449 0.000 1.514) 2.096 13.724 ( 5.571 0.000 2.109) 5.957 13.767 ( 1.638 0.000 -1.351) 2.123 13.773 ( 1.023 0.000 -0.465) 1.123 13.835 ( -4.635 0.000 2.084) 5.082 14.270 ( 2.370 0.000 4.940) 5.479 14.294 ( 0.976 0.000 2.032) 2.254 14.325 ( -2.724 0.000 4.043) 4.875 14.332 ( -2.674 0.000 4.666) 5.378 14.696 ( 4.788 0.000 -0.637) 4.830 14.750 ( 4.620 0.000 -3.521) 5.808 14.773 ( -2.039 0.000 -2.625) 3.324 14.810 ( -1.172 0.000 -3.242) 3.447 21.782 ( 1.821 0.000 3.231) 3.709 21.820 ( 1.557 0.000 3.631) 3.950 21.833 ( -3.020 0.000 5.056) 5.890 21.860 ( -2.804 0.000 4.067) 4.940 22.112 ( 8.141 0.000 -2.908) 8.645 22.283 ( 7.811 0.000 -4.577) 9.053 22.289 ( -6.283 0.000 -1.031) 6.367 22.445 ( -6.484 0.000 -5.381) 8.426 22.587 ( -1.843 0.000 0.739) 1.986 22.625 ( -4.223 0.000 2.023) 4.682 22.762 ( 0.694 0.000 -2.946) 3.027 22.778 ( -0.645 0.000 -2.186) 2.279 22.988 ( 1.157 0.000 6.446) 6.549 23.046 ( 1.941 0.000 2.320) 3.025 23.052 ( -4.608 0.000 0.871) 4.689 23.078 ( -1.068 0.000 0.399) 1.140 23.637 ( 10.825 0.000 0.024) 10.825 23.858 ( -9.997 0.000 5.573) 11.446 24.118 ( 2.518 0.000 -9.179) 9.518 24.149 ( 0.286 0.000 -3.714) 3.725 24.463 ( 1.491 0.000 2.694) 3.079 24.510 ( -2.203 0.000 4.441) 4.957 24.811 ( 4.561 0.000 -7.567) 8.835 24.902 ( -3.548 0.000 -5.529) 6.570 25.628 ( 0.956 0.000 1.342) 1.648 25.643 ( 3.907 0.000 0.582) 3.950 25.651 ( -1.277 0.000 2.458) 2.770 25.716 ( 0.196 0.000 2.624) 2.631 25.734 ( -1.948 0.000 3.810) 4.280 25.741 ( -5.098 0.000 0.021) 5.098 25.881 ( 2.989 0.000 -1.249) 3.240 25.949 ( -3.208 0.000 -1.834) 3.696 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 18.854 21.150) 28.334 1.026 ( 0.000 24.724 19.986) 31.792 1.248 ( 0.000 2.196 19.379) 19.503 1.340 ( 0.000 20.981 32.946) 39.060 1.731 ( 0.000 10.486 -6.934) 12.572 1.740 ( 0.000 3.656 7.370) 8.227 1.877 ( 0.000 -12.871 6.200) 14.286 2.157 ( 0.000 -5.996 1.000) 6.079 2.157 ( 0.000 -0.699 2.400) 2.500 2.257 ( 0.000 -6.082 3.609) 7.072 2.269 ( 0.000 -0.472 -15.275) 15.282 2.323 ( 0.000 -5.735 5.007) 7.613 2.390 ( 0.000 -3.527 -2.306) 4.214 2.410 ( 0.000 -1.747 -7.136) 7.347 2.436 ( 0.000 1.153 -3.225) 3.425 2.598 ( 0.000 -2.316 -7.860) 8.194 2.609 ( 0.000 -2.644 -10.029) 10.371 2.704 ( 0.000 -1.999 -6.157) 6.473 2.764 ( 0.000 1.854 -4.564) 4.927 2.790 ( 0.000 -1.275 -2.574) 2.872 2.834 ( 0.000 2.387 0.691) 2.485 2.844 ( 0.000 1.612 -3.036) 3.437 3.002 ( 0.000 1.730 5.791) 6.044 3.003 ( 0.000 -6.434 -3.065) 7.127 3.135 ( 0.000 1.826 0.222) 1.840 3.186 ( 0.000 7.090 3.062) 7.723 3.234 ( 0.000 3.109 5.880) 6.651 3.319 ( 0.000 -2.184 -2.220) 3.114 3.339 ( 0.000 -2.783 3.682) 4.615 3.373 ( 0.000 0.623 5.308) 5.345 3.434 ( 0.000 5.488 2.209) 5.916 3.450 ( 0.000 5.844 4.323) 7.269 3.475 ( 0.000 -0.981 0.160) 0.994 3.478 ( 0.000 -9.983 9.422) 13.727 3.615 ( 0.000 1.750 -4.955) 5.255 3.628 ( 0.000 1.517 -3.146) 3.493 3.716 ( 0.000 -3.383 -1.252) 3.607 3.738 ( 0.000 0.005 -0.994) 0.994 3.788 ( 0.000 -0.575 -0.530) 0.782 3.863 ( 0.000 -0.508 -1.263) 1.361 3.919 ( 0.000 -0.798 -1.010) 1.287 3.933 ( 0.000 -4.411 -3.467) 5.611 4.088 ( 0.000 0.710 -1.400) 1.570 4.089 ( 0.000 0.930 3.177) 3.310 4.111 ( 0.000 -6.812 -11.967) 13.770 4.123 ( 0.000 -0.337 3.679) 3.695 4.184 ( 0.000 -0.668 -3.265) 3.333 4.223 ( 0.000 2.904 -2.702) 3.966 4.259 ( 0.000 1.348 -0.290) 1.379 4.325 ( 0.000 -2.235 -6.466) 6.841 4.341 ( 0.000 -1.651 1.384) 2.154 4.375 ( 0.000 -2.966 0.747) 3.058 4.468 ( 0.000 2.289 -1.602) 2.794 4.506 ( 0.000 3.537 -1.859) 3.996 4.524 ( 0.000 0.774 -3.664) 3.745 4.553 ( 0.000 7.932 -1.172) 8.018 4.644 ( 0.000 2.897 0.342) 2.917 4.711 ( 0.000 -1.387 -5.712) 5.878 4.743 ( 0.000 1.985 1.635) 2.572 4.808 ( 0.000 -3.603 -2.279) 4.263 4.840 ( 0.000 -3.316 3.111) 4.547 4.852 ( 0.000 -4.749 -0.235) 4.755 4.880 ( 0.000 -1.462 -3.280) 3.591 4.942 ( 0.000 -2.588 -3.319) 4.209 5.086 ( 0.000 0.736 -9.054) 9.084 5.098 ( 0.000 1.327 1.047) 1.690 5.110 ( 0.000 -1.112 -2.935) 3.138 5.144 ( 0.000 0.103 -1.720) 1.723 5.352 ( 0.000 1.762 1.256) 2.164 5.398 ( 0.000 -1.055 1.187) 1.588 5.445 ( 0.000 2.354 1.819) 2.975 5.485 ( 0.000 -2.124 6.282) 6.631 5.532 ( 0.000 -2.039 4.556) 4.991 5.575 ( 0.000 5.665 -1.852) 5.960 5.638 ( 0.000 -6.093 2.244) 6.494 5.736 ( 0.000 5.625 2.630) 6.210 5.745 ( 0.000 -2.155 1.413) 2.577 5.903 ( 0.000 0.058 3.403) 3.404 5.920 ( 0.000 6.808 0.851) 6.861 5.954 ( 0.000 -3.173 7.291) 7.951 5.956 ( 0.000 -0.293 4.592) 4.601 6.057 ( 0.000 7.603 3.314) 8.294 6.148 ( 0.000 1.201 1.154) 1.665 6.169 ( 0.000 -2.166 -2.651) 3.423 6.204 ( 0.000 5.280 2.775) 5.965 6.241 ( 0.000 -3.049 -4.295) 5.267 6.382 ( 0.000 -5.677 2.868) 6.361 6.509 ( 0.000 -3.052 1.021) 3.218 6.572 ( 0.000 -0.885 -2.909) 3.041 6.612 ( 0.000 -3.347 1.677) 3.744 6.744 ( 0.000 3.750 -2.777) 4.666 6.846 ( 0.000 -1.081 5.692) 5.794 6.852 ( 0.000 1.097 -1.887) 2.183 6.915 ( 0.000 -1.254 -1.856) 2.240 7.055 ( 0.000 12.697 -14.466) 19.248 7.142 ( 0.000 1.983 -4.936) 5.320 7.505 ( 0.000 1.155 3.283) 3.481 7.622 ( 0.000 -3.477 -0.885) 3.588 7.750 ( 0.000 -0.405 -2.439) 2.472 7.769 ( 0.000 1.045 -0.159) 1.058 7.805 ( 0.000 2.553 2.445) 3.535 7.884 ( 0.000 2.878 2.209) 3.628 7.907 ( 0.000 -0.420 -0.702) 0.818 7.943 ( 0.000 -0.692 1.195) 1.381 8.007 ( 0.000 -2.394 0.671) 2.486 8.058 ( 0.000 2.906 1.311) 3.188 8.089 ( 0.000 3.118 1.798) 3.600 8.105 ( 0.000 -5.721 5.307) 7.803 8.244 ( 0.000 -3.109 -2.339) 3.891 8.265 ( 0.000 -4.251 4.952) 6.526 8.304 ( 0.000 2.916 -3.707) 4.716 8.540 ( 0.000 -3.917 -0.042) 3.917 8.600 ( 0.000 0.988 2.150) 2.366 8.770 ( 0.000 -10.679 3.566) 11.258 8.902 ( 0.000 2.768 -3.457) 4.428 9.016 ( 0.000 -1.449 -7.964) 8.095 9.103 ( 0.000 2.698 1.584) 3.129 9.184 ( 0.000 0.264 1.955) 1.973 9.226 ( 0.000 -0.033 -0.008) 0.034 9.252 ( 0.000 -1.409 0.201) 1.423 11.901 ( 0.000 0.332 -0.101) 0.347 11.993 ( 0.000 2.561 -3.109) 4.028 12.000 ( 0.000 -1.769 -0.887) 1.979 12.104 ( 0.000 -3.190 -1.407) 3.487 12.126 ( 0.000 0.245 2.634) 2.645 12.153 ( 0.000 -2.676 5.674) 6.274 12.219 ( 0.000 -1.444 -0.418) 1.503 12.293 ( 0.000 -0.759 1.512) 1.692 12.347 ( 0.000 1.774 -0.324) 1.803 12.490 ( 0.000 6.854 -4.341) 8.113 12.495 ( 0.000 -3.558 6.602) 7.500 12.512 ( 0.000 1.692 -3.629) 4.004 12.615 ( 0.000 -2.732 -1.053) 2.928 12.631 ( 0.000 5.411 -9.666) 11.078 12.851 ( 0.000 -2.793 -6.336) 6.925 12.880 ( 0.000 -3.836 -3.761) 5.372 13.082 ( 0.000 3.907 3.140) 5.013 13.117 ( 0.000 1.243 3.735) 3.937 13.168 ( 0.000 -2.387 1.689) 2.924 13.258 ( 0.000 -0.133 4.399) 4.401 13.308 ( 0.000 -2.983 5.583) 6.330 13.314 ( 0.000 -0.640 -0.453) 0.784 13.339 ( 0.000 -0.004 -0.395) 0.395 13.387 ( 0.000 -0.803 2.232) 2.372 13.399 ( 0.000 0.016 3.165) 3.165 13.462 ( 0.000 -2.193 2.089) 3.029 13.580 ( 0.000 3.481 -2.675) 4.389 13.653 ( 0.000 0.238 6.377) 6.381 13.678 ( 0.000 6.703 -3.404) 7.518 13.723 ( 0.000 4.244 -2.220) 4.789 13.730 ( 0.000 1.829 -2.741) 3.296 13.901 ( 0.000 -2.542 0.620) 2.616 14.201 ( 0.000 -0.787 3.975) 4.052 14.256 ( 0.000 -2.204 -0.445) 2.248 14.411 ( 0.000 -1.160 -3.106) 3.315 14.436 ( 0.000 -4.766 2.453) 5.360 14.500 ( 0.000 0.248 5.332) 5.337 14.529 ( 0.000 -0.700 3.592) 3.660 14.765 ( 0.000 -0.122 -1.673) 1.677 14.797 ( 0.000 -1.084 -1.731) 2.042 21.783 ( 0.000 3.659 -2.062) 4.200 21.841 ( 0.000 6.956 -3.838) 7.945 21.934 ( 0.000 -0.563 2.103) 2.177 21.986 ( 0.000 -1.479 0.293) 1.507 22.064 ( 0.000 6.116 0.487) 6.135 22.125 ( 0.000 -6.606 6.586) 9.328 22.277 ( 0.000 -9.081 -6.281) 11.042 22.387 ( 0.000 0.988 -0.643) 1.179 22.710 ( 0.000 -1.757 -1.032) 2.038 22.777 ( 0.000 2.433 4.572) 5.179 22.811 ( 0.000 5.105 -1.785) 5.408 22.938 ( 0.000 -0.531 7.393) 7.412 22.979 ( 0.000 -1.674 12.023) 12.139 22.999 ( 0.000 8.801 3.665) 9.534 23.156 ( 0.000 3.982 -4.524) 6.027 23.273 ( 0.000 -8.698 0.354) 8.705 23.437 ( 0.000 23.164 -12.001) 26.089 24.013 ( 0.000 -3.169 -13.764) 14.124 24.038 ( 0.000 -2.446 -1.885) 3.088 24.080 ( 0.000 -6.187 -4.004) 7.369 24.460 ( 0.000 -2.528 7.315) 7.740 24.501 ( 0.000 -2.467 0.425) 2.503 24.620 ( 0.000 -8.706 -0.378) 8.715 24.705 ( 0.000 -8.126 5.391) 9.752 25.626 ( 0.000 2.095 -0.079) 2.096 25.651 ( 0.000 5.262 -0.266) 5.268 25.688 ( 0.000 1.042 3.226) 3.390 25.703 ( 0.000 -1.250 1.755) 2.155 25.762 ( 0.000 -4.724 4.933) 6.830 25.812 ( 0.000 -2.370 2.909) 3.752 25.943 ( 0.000 4.083 -3.115) 5.136 26.165 ( 0.000 -2.646 -5.871) 6.440 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 14.795 15.825 14.340) 25.980 1.163 ( 12.028 16.952 17.305) 27.046 1.348 ( 9.215 2.768 17.070) 19.595 1.660 ( 21.316 8.177 18.535) 29.407 1.739 ( -0.293 3.769 8.556) 9.354 1.820 ( 8.005 12.497 -4.192) 15.422 1.980 ( 7.505 -10.035 5.954) 13.873 2.107 ( -3.204 -2.440 2.060) 4.523 2.173 ( -2.873 -3.666 -1.464) 4.882 2.189 ( -1.043 -1.819 0.731) 2.220 2.292 ( -0.451 -2.854 1.472) 3.243 2.346 ( 0.367 0.298 -6.086) 6.104 2.384 ( 2.513 -0.814 -2.738) 3.804 2.427 ( 1.833 -4.611 -2.110) 5.392 2.450 ( -2.156 -3.004 -3.171) 4.871 2.542 ( -3.360 0.387 -8.382) 9.039 2.628 ( -2.524 0.209 -8.697) 9.058 2.650 ( -1.689 1.165 -3.898) 4.405 2.750 ( 1.414 -0.872 -1.194) 2.046 2.795 ( -3.115 -1.884 -0.767) 3.721 2.803 ( 0.728 1.481 -1.318) 2.112 2.880 ( 1.012 2.643 -0.917) 2.975 2.991 ( 4.567 -0.638 2.422) 5.209 3.033 ( 2.023 -2.913 -4.076) 5.403 3.109 ( 0.801 -2.182 1.160) 2.598 3.160 ( -1.019 3.628 3.745) 5.313 3.231 ( 0.467 4.172 5.521) 6.936 3.297 ( -3.773 -2.616 5.344) 7.046 3.311 ( 2.592 2.242 3.155) 4.658 3.391 ( -1.384 0.533 2.478) 2.888 3.405 ( -0.684 -4.136 6.523) 7.754 3.455 ( 2.208 2.177 -1.423) 3.411 3.525 ( 2.650 3.513 3.283) 5.490 3.564 ( 6.339 4.340 2.297) 8.019 3.639 ( -1.858 -2.093 -2.143) 3.525 3.680 ( -1.312 0.590 -4.127) 4.371 3.731 ( 2.610 0.016 -3.940) 4.726 3.831 ( 11.754 -6.047 -4.554) 13.981 3.851 ( -0.052 -1.228 -0.413) 1.296 3.869 ( 2.777 -2.273 -3.590) 5.076 3.907 ( 1.455 -0.362 -0.750) 1.676 4.006 ( 4.691 -2.295 -0.279) 5.230 4.026 ( -5.648 -0.921 -1.584) 5.937 4.057 ( -2.813 -2.739 -3.250) 5.096 4.097 ( -1.440 -0.583 1.355) 2.062 4.174 ( 2.434 0.236 -2.795) 3.713 4.194 ( -0.543 0.005 -0.954) 1.098 4.203 ( 2.882 -2.195 0.914) 3.736 4.235 ( -1.212 0.092 -0.132) 1.223 4.322 ( -0.151 -0.056 -3.407) 3.411 4.358 ( -1.828 -2.128 1.264) 3.077 4.379 ( 2.280 -0.522 -3.651) 4.337 4.451 ( -0.660 0.798 -1.739) 2.024 4.514 ( -0.528 2.275 -3.600) 4.292 4.559 ( 0.221 6.676 1.694) 6.891 4.575 ( 0.873 0.142 -1.399) 1.656 4.612 ( -4.985 -0.829 -0.230) 5.059 4.661 ( -5.296 1.835 -1.108) 5.713 4.711 ( -2.746 -2.112 -1.787) 3.898 4.741 ( -2.658 1.050 0.877) 2.989 4.778 ( -3.908 0.424 -0.197) 3.936 4.810 ( -1.408 -1.935 -2.288) 3.311 4.871 ( -8.629 -0.197 -0.104) 8.632 4.921 ( -1.486 -2.853 -1.152) 3.417 4.924 ( -11.841 -1.682 -4.104) 12.644 4.975 ( -5.624 -2.969 -1.314) 6.494 5.004 ( -0.236 0.964 -5.487) 5.576 5.144 ( -6.935 1.590 -2.167) 7.438 5.186 ( -9.612 -0.465 -0.677) 9.647 5.252 ( -7.651 -2.433 -0.296) 8.034 5.382 ( -1.900 2.151 1.092) 3.071 5.449 ( -1.967 -1.372 2.003) 3.124 5.498 ( -2.537 -0.012 2.746) 3.739 5.611 ( 2.515 5.586 -4.150) 7.400 5.660 ( -0.533 -4.563 0.793) 4.662 5.739 ( -0.609 4.728 0.074) 4.768 5.841 ( 4.214 -2.685 1.946) 5.362 5.865 ( -3.886 2.592 4.148) 6.247 5.888 ( -4.848 2.228 3.828) 6.567 5.934 ( 0.176 -2.185 2.905) 3.639 6.002 ( 3.260 -1.056 3.781) 5.103 6.072 ( 1.760 4.394 4.345) 6.425 6.149 ( 0.304 0.954 -0.436) 1.092 6.199 ( 0.887 2.889 2.519) 3.934 6.260 ( 4.475 2.269 -2.631) 5.665 6.310 ( 2.408 -3.641 -0.022) 4.365 6.400 ( 2.331 -5.853 1.051) 6.388 6.522 ( 1.002 -1.937 2.100) 3.028 6.625 ( 4.063 -0.911 -0.621) 4.210 6.662 ( 4.733 -0.827 -1.257) 4.967 6.763 ( -0.436 3.597 -2.375) 4.332 6.785 ( -1.529 1.575 4.746) 5.229 6.847 ( -0.831 2.406 -2.714) 3.721 6.915 ( -0.054 0.748 -0.338) 0.822 6.997 ( -4.060 6.600 -2.568) 8.163 7.154 ( -1.094 0.878 -5.916) 6.080 7.541 ( 3.138 1.301 3.297) 4.734 7.652 ( 2.050 -1.957 -1.284) 3.111 7.752 ( -1.327 2.298 -0.025) 2.654 7.762 ( 0.273 -0.403 -0.817) 0.951 7.792 ( -0.948 1.345 2.256) 2.792 7.857 ( -2.041 1.136 2.225) 3.226 7.918 ( -2.476 -0.518 1.734) 3.067 7.973 ( -1.134 -1.334 7.702) 7.898 7.996 ( 3.809 -0.174 -0.844) 3.906 8.078 ( 4.641 -0.137 -0.555) 4.676 8.130 ( 5.921 -1.178 0.034) 6.037 8.173 ( 3.447 -2.009 -0.595) 4.034 8.232 ( -0.959 -1.996 -1.316) 2.576 8.242 ( -1.177 -2.695 2.907) 4.135 8.305 ( 0.202 2.485 -2.459) 3.502 8.591 ( 0.374 -6.139 -2.157) 6.517 8.640 ( 3.624 1.553 2.352) 4.590 8.749 ( 2.692 -3.194 3.152) 5.233 8.943 ( 3.562 2.774 -3.045) 5.446 9.046 ( -4.918 2.817 1.739) 5.928 9.080 ( 4.105 -2.721 -7.362) 8.857 9.155 ( -2.840 0.172 1.555) 3.242 9.213 ( -3.272 -0.438 -0.178) 3.306 9.282 ( 2.348 -3.957 -5.212) 6.952 11.924 ( 2.104 0.916 0.221) 2.305 11.990 ( -0.047 1.814 -2.084) 2.763 12.004 ( 0.832 -0.200 0.071) 0.859 12.097 ( 0.030 -2.912 1.377) 3.221 12.137 ( -0.653 -1.525 3.678) 4.034 12.158 ( 1.366 -1.658 1.424) 2.577 12.229 ( -0.360 -1.956 0.725) 2.117 12.296 ( -0.503 -1.509 1.627) 2.275 12.334 ( -1.814 2.576 -0.500) 3.190 12.435 ( -3.226 6.220 -4.159) 8.149 12.460 ( -0.695 0.472 -2.283) 2.432 12.503 ( -0.834 -1.382 2.143) 2.682 12.605 ( -0.448 -3.513 -2.081) 4.108 12.616 ( -1.570 5.034 -8.405) 9.922 12.810 ( -3.244 -4.520 -5.456) 7.793 12.857 ( -1.852 -3.165 -5.758) 6.827 13.092 ( 1.280 2.105 4.226) 4.891 13.178 ( 3.588 2.346 1.369) 4.500 13.183 ( 1.249 -2.999 2.515) 4.109 13.280 ( -1.945 -0.496 3.517) 4.049 13.292 ( 0.919 -0.114 1.716) 1.950 13.318 ( 0.283 -1.318 3.873) 4.101 13.347 ( 1.618 0.419 0.906) 1.901 13.359 ( 0.963 0.891 2.357) 2.697 13.449 ( 2.054 0.169 3.443) 4.012 13.516 ( 1.381 -0.251 -0.966) 1.704 13.588 ( 2.370 0.511 -0.115) 2.427 13.630 ( -2.827 3.594 1.293) 4.751 13.647 ( -1.889 4.993 -0.705) 5.385 13.725 ( 0.859 0.640 -0.600) 1.228 13.745 ( 0.753 1.331 -2.302) 2.764 13.874 ( -2.546 -2.872 0.793) 3.919 14.221 ( 1.784 -0.452 4.385) 4.755 14.265 ( 0.661 -1.731 0.449) 1.906 14.374 ( -2.561 -0.664 1.861) 3.235 14.381 ( -2.988 -1.594 5.150) 6.164 14.579 ( 5.308 -0.612 1.641) 5.589 14.613 ( 6.161 -1.148 -0.929) 6.336 14.778 ( 0.750 -0.149 -2.343) 2.464 14.804 ( 0.438 -0.927 -2.220) 2.446 21.791 ( 0.198 2.669 0.194) 2.683 21.833 ( 0.283 4.278 -0.087) 4.288 21.910 ( -2.035 0.772 3.972) 4.529 21.963 ( -5.158 1.011 4.092) 6.662 22.024 ( 3.050 1.583 -3.049) 4.594 22.173 ( 3.754 1.549 -0.416) 4.082 22.349 ( 2.861 -9.738 -5.490) 11.540 22.386 ( -0.498 -0.824 -1.493) 1.777 22.685 ( -1.959 2.275 -0.097) 3.004 22.775 ( -1.193 3.608 3.992) 5.511 22.812 ( 0.403 4.900 -2.041) 5.324 22.927 ( -3.109 4.299 3.092) 6.141 22.956 ( 0.423 -0.993 6.201) 6.294 22.983 ( -0.529 2.496 6.632) 7.106 23.125 ( -2.356 1.550 -3.095) 4.188 23.198 ( -5.266 -2.017 -0.017) 5.639 23.532 ( 6.671 12.452 -6.940) 15.739 23.997 ( -5.626 -4.291 1.084) 7.158 24.021 ( 0.096 -3.976 -8.509) 9.392 24.067 ( 1.596 -3.187 -2.266) 4.224 24.452 ( -0.628 -1.953 5.655) 6.016 24.492 ( -0.954 -2.242 0.546) 2.497 24.582 ( 0.091 -9.532 -3.448) 10.137 24.747 ( 0.607 -11.316 0.637) 11.351 25.637 ( 0.880 2.075 0.347) 2.280 25.667 ( 0.924 3.234 0.488) 3.399 25.683 ( 0.419 2.853 2.300) 3.688 25.707 ( 0.227 -0.778 2.333) 2.470 25.743 ( -1.521 -2.460 5.309) 6.046 25.819 ( 1.503 -0.414 -0.645) 1.687 25.932 ( -1.808 3.487 -2.262) 4.533 26.071 ( -6.369 0.740 -3.557) 7.333 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 15.249 13.268 4.376) 20.682 1.487 ( 17.228 0.838 12.507) 21.306 1.590 ( 7.596 5.400 11.858) 15.082 1.687 ( -1.325 3.914 9.043) 9.942 1.857 ( -10.165 5.140 3.717) 11.981 1.967 ( 5.707 1.467 0.694) 5.933 2.004 ( 0.303 3.573 2.417) 4.324 2.029 ( -4.188 -2.211 -0.616) 4.776 2.132 ( -3.755 2.661 -1.149) 4.744 2.141 ( -3.694 -4.283 0.056) 5.656 2.264 ( -2.881 1.702 3.770) 5.041 2.275 ( -3.994 -1.698 -0.979) 4.449 2.399 ( 4.018 -3.350 -1.775) 5.524 2.444 ( 0.567 -0.173 -4.844) 4.880 2.518 ( 1.417 -5.135 -1.223) 5.466 2.571 ( 3.122 3.591 -1.757) 5.072 2.612 ( 2.582 -0.692 0.939) 2.833 2.652 ( 1.160 1.509 -2.109) 2.841 2.694 ( -0.542 -3.973 -4.417) 5.965 2.767 ( -3.673 -0.721 -3.450) 5.091 2.924 ( 9.547 -0.366 -2.317) 9.831 2.968 ( 7.340 0.390 1.288) 7.462 3.067 ( 1.007 -0.315 0.003) 1.055 3.102 ( -2.397 -1.103 2.808) 3.853 3.125 ( -0.014 2.219 2.096) 3.052 3.193 ( -1.935 0.281 4.342) 4.762 3.248 ( 3.679 -1.230 0.552) 3.918 3.289 ( 8.559 1.822 6.359) 10.817 3.333 ( 1.997 -0.417 -1.235) 2.385 3.433 ( -0.813 -1.080 4.490) 4.689 3.458 ( 4.883 -0.180 -3.566) 6.050 3.496 ( 4.038 1.748 -2.039) 4.850 3.571 ( 0.948 -1.125 -0.830) 1.689 3.593 ( 2.598 1.953 3.170) 4.540 3.645 ( 1.289 0.612 1.177) 1.850 3.719 ( 1.763 -3.473 -0.444) 3.920 3.750 ( -2.235 2.178 -0.687) 3.195 3.806 ( -6.941 -2.380 2.569) 7.775 3.839 ( 0.617 0.039 0.005) 0.618 3.893 ( -1.665 1.494 0.722) 2.351 3.936 ( -1.270 1.459 -3.589) 4.077 3.960 ( -2.227 1.514 2.379) 3.593 4.042 ( 0.940 0.661 0.680) 1.335 4.104 ( 2.746 6.326 2.019) 7.186 4.116 ( 0.101 -3.213 -0.606) 3.271 4.132 ( -0.224 3.273 -2.253) 3.980 4.175 ( -5.526 -3.882 1.643) 6.950 4.244 ( 0.167 0.023 -2.639) 2.645 4.272 ( 0.190 -2.964 -2.066) 3.618 4.329 ( -4.382 0.935 -2.705) 5.234 4.345 ( 3.700 -5.829 -0.563) 6.927 4.367 ( -1.951 2.296 -0.747) 3.104 4.412 ( -1.101 -0.203 -3.452) 3.629 4.457 ( -7.756 -2.026 -1.170) 8.101 4.496 ( -1.493 -0.341 -2.446) 2.886 4.513 ( -0.783 -1.864 -2.043) 2.874 4.523 ( -3.212 -0.230 0.423) 3.248 4.559 ( -4.761 -2.436 -0.597) 5.381 4.595 ( 0.254 -6.015 -2.011) 6.348 4.650 ( -3.002 1.023 -1.419) 3.474 4.691 ( -2.241 1.510 1.928) 3.320 4.744 ( -4.104 -0.376 0.221) 4.127 4.807 ( 1.924 -1.262 -0.938) 2.485 4.841 ( -0.167 -0.002 -2.552) 2.557 4.862 ( -1.817 -2.508 -1.476) 3.431 4.882 ( -4.235 1.129 -0.729) 4.444 4.990 ( 1.230 -2.320 -0.954) 2.793 5.046 ( -4.398 -2.457 -2.062) 5.444 5.115 ( 7.256 -0.203 -6.993) 10.079 5.257 ( 3.998 -2.106 -5.624) 7.214 5.316 ( -9.252 1.554 -5.324) 10.787 5.342 ( -3.317 1.461 -4.131) 5.495 5.523 ( 4.702 1.694 2.958) 5.807 5.629 ( -1.731 0.608 -1.273) 2.233 5.658 ( 0.963 5.734 -1.905) 6.119 5.693 ( -2.408 0.004 2.378) 3.384 5.729 ( -5.850 1.051 -0.531) 5.967 5.770 ( -4.919 3.919 -0.342) 6.299 5.897 ( 2.892 -3.965 0.160) 4.910 5.967 ( -1.662 -4.000 1.775) 4.681 6.053 ( 3.052 0.541 4.554) 5.509 6.092 ( 0.356 2.276 4.623) 5.165 6.166 ( 1.293 2.659 0.633) 3.024 6.207 ( -1.517 2.057 1.175) 2.812 6.331 ( 2.914 -0.575 0.685) 3.048 6.354 ( 1.347 -3.251 2.908) 4.565 6.451 ( 2.802 -2.943 0.539) 4.099 6.517 ( -2.366 -1.150 1.500) 3.028 6.706 ( 1.668 3.218 2.243) 4.263 6.719 ( 2.149 2.387 0.999) 3.363 6.777 ( 2.442 0.195 -1.621) 2.938 6.807 ( 0.619 6.204 1.494) 6.411 6.820 ( -0.773 -0.004 -0.814) 1.122 6.872 ( -4.023 4.275 1.822) 6.147 6.978 ( 3.527 -0.638 -0.079) 3.585 7.082 ( -5.092 -0.378 -1.927) 5.458 7.621 ( 4.047 1.865 3.645) 5.757 7.689 ( 0.675 1.145 0.178) 1.341 7.705 ( -1.741 2.164 1.833) 3.328 7.754 ( -1.720 1.164 -0.038) 2.077 7.764 ( -0.866 -0.006 3.129) 3.246 7.810 ( -3.510 -0.762 4.243) 5.560 7.880 ( 2.452 -2.899 2.330) 4.455 7.942 ( -2.325 -4.204 5.412) 7.236 8.111 ( 4.918 0.512 -0.732) 4.999 8.165 ( 3.117 -0.352 -1.992) 3.716 8.188 ( -1.833 -0.845 -1.012) 2.258 8.203 ( -0.490 -0.998 -1.823) 2.135 8.246 ( 2.378 -0.316 -0.077) 2.400 8.297 ( -1.329 1.882 -1.687) 2.855 8.343 ( 9.486 -3.700 -3.896) 10.902 8.515 ( -6.280 -4.954 -4.201) 9.035 8.748 ( 6.615 2.967 2.686) 7.731 8.888 ( 7.970 -2.747 1.980) 8.660 8.905 ( -7.634 3.414 2.549) 8.742 9.023 ( 0.709 0.916 -1.098) 1.596 9.065 ( -2.668 0.300 0.513) 2.734 9.131 ( -3.855 2.234 -1.051) 4.578 9.183 ( 4.759 -2.666 -6.627) 8.583 9.272 ( -3.017 -3.674 -7.122) 8.563 11.977 ( 2.331 2.263 0.836) 3.354 12.005 ( 0.796 0.690 1.650) 1.957 12.044 ( 3.083 1.753 -0.215) 3.553 12.106 ( 0.844 -0.578 2.458) 2.662 12.122 ( 0.136 -2.580 1.745) 3.118 12.151 ( -3.143 -0.345 0.268) 3.173 12.183 ( -2.860 -0.343 2.279) 3.674 12.220 ( -4.952 -0.679 0.740) 5.053 12.321 ( 2.535 0.705 1.966) 3.284 12.392 ( -2.996 1.213 -1.153) 3.431 12.487 ( 3.055 4.467 -4.207) 6.855 12.540 ( 2.218 -3.899 -5.724) 7.273 12.571 ( -1.068 2.591 -6.477) 7.057 12.605 ( -0.265 -6.446 -3.089) 7.153 12.755 ( -0.830 -4.041 -5.898) 7.197 12.798 ( -3.571 -2.822 -7.028) 8.373 13.129 ( 2.241 1.267 3.919) 4.689 13.180 ( -1.900 -0.321 2.311) 3.009 13.229 ( 0.594 -1.016 2.414) 2.686 13.236 ( -0.808 -0.369 3.291) 3.409 13.313 ( 2.521 0.376 3.249) 4.129 13.357 ( -0.289 0.564 2.416) 2.498 13.373 ( 1.370 0.790 2.889) 3.294 13.390 ( 1.057 0.337 1.318) 1.722 13.484 ( 1.710 3.682 -0.955) 4.171 13.521 ( 1.196 3.631 2.800) 4.738 13.558 ( -3.358 4.587 -1.536) 5.889 13.580 ( -3.092 3.756 0.971) 4.961 13.692 ( 5.070 -2.177 1.575) 5.738 13.749 ( 0.920 -1.982 -0.597) 2.265 13.757 ( 0.216 -1.118 -1.359) 1.773 13.799 ( -4.313 -2.855 1.565) 5.404 14.267 ( 2.408 -0.223 4.949) 5.508 14.283 ( 1.274 -0.877 2.918) 3.303 14.318 ( -2.478 -0.380 4.489) 5.141 14.324 ( -2.498 -0.521 4.999) 5.612 14.695 ( 5.102 0.191 -1.460) 5.310 14.736 ( 4.760 -1.094 -3.339) 5.916 14.772 ( -1.805 0.026 -2.823) 3.351 14.800 ( -1.258 -0.844 -3.172) 3.515 21.806 ( 1.568 1.897 3.076) 3.939 21.840 ( 0.368 1.178 3.417) 3.633 21.858 ( -2.791 1.694 4.908) 5.895 21.872 ( -2.806 1.058 4.180) 5.144 22.146 ( 7.843 2.558 -4.270) 9.289 22.274 ( 5.147 -0.465 -4.017) 6.546 22.307 ( -5.997 0.069 -3.211) 6.802 22.364 ( -2.538 -5.870 -4.876) 8.042 22.666 ( 1.033 7.575 1.612) 7.813 22.720 ( -3.323 7.180 2.826) 8.401 22.830 ( 1.000 5.020 -1.709) 5.396 22.858 ( -2.172 6.740 -1.150) 7.174 22.971 ( 0.507 -1.380 5.788) 5.972 22.995 ( 0.388 -2.408 1.831) 3.050 23.070 ( -1.322 -1.861 1.360) 2.657 23.105 ( -3.017 0.832 -0.814) 3.234 23.680 ( 7.249 4.676 -0.297) 8.632 23.839 ( -7.855 -0.299 4.797) 9.208 24.056 ( 2.099 -5.827 -6.753) 9.163 24.085 ( -0.277 -5.891 -2.602) 6.445 24.442 ( 0.063 -1.470 2.420) 2.833 24.460 ( -1.528 -2.203 0.775) 2.791 24.636 ( 3.906 -11.599 -5.141) 13.275 24.715 ( -3.117 -12.067 -2.824) 12.779 25.654 ( 0.583 1.984 1.643) 2.641 25.663 ( -0.433 1.201 2.453) 2.765 25.706 ( 0.425 0.045 2.747) 2.780 25.718 ( -0.557 -0.488 2.807) 2.903 25.747 ( 3.827 5.520 -0.557) 6.740 25.841 ( -3.500 4.682 -1.901) 6.147 25.885 ( 1.807 0.383 -1.062) 2.131 25.959 ( -4.231 0.380 -2.477) 4.918 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 -1.396 27.343) 27.378 1.245 ( 0.000 1.396 27.343) 27.378 1.360 ( 0.000 -19.634 12.911) 23.499 1.360 ( 0.000 19.634 12.911) 23.499 1.876 ( 0.000 -3.604 3.446) 4.987 1.876 ( 0.000 3.604 3.446) 4.987 2.059 ( 0.000 -11.511 -0.845) 11.542 2.059 ( 0.000 11.511 -0.845) 11.542 2.106 ( 0.000 -3.459 1.218) 3.667 2.106 ( 0.000 3.459 1.218) 3.667 2.239 ( 0.000 -13.340 1.935) 13.479 2.239 ( 0.000 13.340 1.935) 13.479 2.363 ( 0.000 -3.962 1.390) 4.199 2.363 ( 0.000 3.962 1.390) 4.199 2.481 ( 0.000 -5.683 -5.766) 8.096 2.481 ( 0.000 5.683 -5.766) 8.096 2.572 ( 0.000 -2.126 -8.983) 9.231 2.572 ( 0.000 2.126 -8.983) 9.231 2.800 ( 0.000 -0.183 -5.009) 5.012 2.800 ( 0.000 0.183 -5.009) 5.012 2.856 ( 0.000 -0.509 -1.295) 1.392 2.856 ( 0.000 0.509 -1.295) 1.392 2.964 ( 0.000 -4.812 0.925) 4.900 2.964 ( 0.000 4.812 0.925) 4.900 3.182 ( 0.000 -3.407 2.040) 3.971 3.182 ( 0.000 3.407 2.040) 3.971 3.250 ( 0.000 -0.148 3.201) 3.204 3.250 ( 0.000 0.148 3.201) 3.204 3.362 ( 0.000 -2.381 3.642) 4.351 3.362 ( 0.000 2.381 3.642) 4.351 3.428 ( 0.000 -1.673 1.685) 2.374 3.428 ( 0.000 1.673 1.685) 2.374 3.575 ( 0.000 -4.688 1.205) 4.840 3.575 ( 0.000 4.688 1.205) 4.840 3.637 ( 0.000 -4.417 -4.354) 6.202 3.637 ( 0.000 4.417 -4.354) 6.202 3.734 ( 0.000 -6.367 -1.298) 6.498 3.734 ( 0.000 6.367 -1.298) 6.498 3.831 ( 0.000 -4.928 -4.990) 7.013 3.831 ( 0.000 4.928 -4.990) 7.013 3.848 ( 0.000 -7.499 -4.048) 8.522 3.848 ( 0.000 7.499 -4.048) 8.522 4.035 ( 0.000 -4.694 0.217) 4.699 4.035 ( 0.000 4.694 0.217) 4.699 4.098 ( 0.000 -0.048 -4.040) 4.040 4.098 ( 0.000 0.048 -4.040) 4.040 4.249 ( 0.000 -4.686 1.590) 4.949 4.249 ( 0.000 4.686 1.590) 4.949 4.290 ( 0.000 -0.119 1.782) 1.786 4.290 ( 0.000 0.119 1.782) 1.786 4.319 ( 0.000 -0.480 -1.041) 1.146 4.319 ( 0.000 0.480 -1.041) 1.146 4.510 ( 0.000 -2.727 -7.052) 7.561 4.510 ( 0.000 2.727 -7.052) 7.561 4.612 ( 0.000 -4.755 -8.002) 9.308 4.612 ( 0.000 4.755 -8.002) 9.308 4.690 ( 0.000 -1.405 2.439) 2.815 4.690 ( 0.000 1.405 2.439) 2.815 4.749 ( 0.000 -1.075 -0.185) 1.091 4.749 ( 0.000 1.075 -0.185) 1.091 4.793 ( 0.000 -0.286 2.220) 2.238 4.793 ( 0.000 0.286 2.220) 2.238 4.898 ( 0.000 -1.743 -2.536) 3.077 4.898 ( 0.000 1.743 -2.536) 3.077 5.103 ( 0.000 -0.823 -3.093) 3.200 5.103 ( 0.000 0.823 -3.093) 3.200 5.120 ( 0.000 -1.817 -3.952) 4.349 5.120 ( 0.000 1.817 -3.952) 4.349 5.380 ( 0.000 -0.219 3.457) 3.464 5.380 ( 0.000 0.219 3.457) 3.464 5.473 ( 0.000 -0.324 5.289) 5.299 5.473 ( 0.000 0.324 5.289) 5.299 5.527 ( 0.000 -2.669 5.257) 5.895 5.527 ( 0.000 2.669 5.257) 5.895 5.685 ( 0.000 -3.426 -1.515) 3.746 5.685 ( 0.000 3.426 -1.515) 3.746 5.853 ( 0.000 -4.549 1.495) 4.788 5.853 ( 0.000 4.549 1.495) 4.788 5.940 ( 0.000 -0.685 6.203) 6.240 5.940 ( 0.000 0.685 6.203) 6.240 6.079 ( 0.000 -5.668 -0.816) 5.726 6.079 ( 0.000 5.668 -0.816) 5.726 6.165 ( 0.000 -3.171 0.095) 3.172 6.165 ( 0.000 3.171 0.095) 3.172 6.236 ( 0.000 -6.772 0.529) 6.792 6.236 ( 0.000 6.772 0.529) 6.792 6.386 ( 0.000 -7.968 -0.257) 7.972 6.386 ( 0.000 7.968 -0.257) 7.972 6.561 ( 0.000 -0.700 -0.092) 0.706 6.561 ( 0.000 0.700 -0.092) 0.706 6.805 ( 0.000 -2.296 3.517) 4.200 6.805 ( 0.000 2.296 3.517) 4.200 6.881 ( 0.000 -1.535 -2.199) 2.682 6.881 ( 0.000 1.535 -2.199) 2.682 7.178 ( 0.000 -0.033 -8.244) 8.244 7.178 ( 0.000 0.033 -8.244) 8.244 7.548 ( 0.000 -2.763 1.057) 2.959 7.548 ( 0.000 2.763 1.057) 2.959 7.769 ( 0.000 -1.070 -1.541) 1.877 7.769 ( 0.000 1.070 -1.541) 1.877 7.881 ( 0.000 -2.827 -0.213) 2.835 7.881 ( 0.000 2.827 -0.213) 2.835 7.939 ( 0.000 -1.342 6.423) 6.562 7.939 ( 0.000 1.342 6.423) 6.562 7.977 ( 0.000 -4.623 1.220) 4.781 7.977 ( 0.000 4.623 1.220) 4.781 8.146 ( 0.000 -4.735 0.768) 4.797 8.146 ( 0.000 4.735 0.768) 4.797 8.178 ( 0.000 -4.011 1.897) 4.437 8.178 ( 0.000 4.011 1.897) 4.437 8.410 ( 0.000 -6.365 -3.150) 7.102 8.410 ( 0.000 6.365 -3.150) 7.102 8.636 ( 0.000 -2.667 3.087) 4.079 8.636 ( 0.000 2.667 3.087) 4.079 8.967 ( 0.000 -2.762 -6.134) 6.727 8.967 ( 0.000 2.762 -6.134) 6.727 9.165 ( 0.000 -2.242 1.347) 2.615 9.165 ( 0.000 2.242 1.347) 2.615 9.229 ( 0.000 -0.407 0.000) 0.407 9.229 ( 0.000 0.407 0.000) 0.407 11.942 ( 0.000 -2.924 -0.338) 2.943 11.942 ( 0.000 2.924 -0.338) 2.943 12.037 ( 0.000 -2.050 -2.496) 3.230 12.037 ( 0.000 2.050 -2.496) 3.230 12.130 ( 0.000 -0.022 1.154) 1.154 12.130 ( 0.000 0.022 1.154) 1.154 12.246 ( 0.000 -2.984 3.088) 4.294 12.246 ( 0.000 2.984 3.088) 4.294 12.406 ( 0.000 -3.546 2.637) 4.419 12.406 ( 0.000 3.546 2.637) 4.419 12.547 ( 0.000 -2.817 -1.517) 3.200 12.547 ( 0.000 2.817 -1.517) 3.200 12.696 ( 0.000 -9.352 -4.542) 10.396 12.696 ( 0.000 9.352 -4.542) 10.396 12.765 ( 0.000 -5.975 -10.009) 11.656 12.765 ( 0.000 5.975 -10.009) 11.656 13.141 ( 0.000 -0.145 4.047) 4.050 13.141 ( 0.000 0.145 4.047) 4.050 13.207 ( 0.000 -4.007 5.176) 6.546 13.207 ( 0.000 4.007 5.176) 6.546 13.276 ( 0.000 -0.470 3.072) 3.107 13.276 ( 0.000 0.470 3.072) 3.107 13.359 ( 0.000 -2.111 -0.488) 2.167 13.359 ( 0.000 2.111 -0.488) 2.167 13.422 ( 0.000 -1.883 3.065) 3.597 13.422 ( 0.000 1.883 3.065) 3.597 13.640 ( 0.000 -1.675 3.243) 3.650 13.640 ( 0.000 1.675 3.243) 3.650 13.758 ( 0.000 -0.193 -4.019) 4.024 13.758 ( 0.000 0.193 -4.019) 4.024 13.824 ( 0.000 -4.396 -1.082) 4.527 13.824 ( 0.000 4.396 -1.082) 4.527 14.206 ( 0.000 -1.561 2.388) 2.853 14.206 ( 0.000 1.561 2.388) 2.853 14.392 ( 0.000 -0.054 -0.662) 0.664 14.392 ( 0.000 0.054 -0.662) 0.664 14.511 ( 0.000 -0.740 4.301) 4.365 14.511 ( 0.000 0.740 4.301) 4.365 14.773 ( 0.000 -0.820 -1.716) 1.902 14.773 ( 0.000 0.820 -1.716) 1.902 21.873 ( 0.000 -4.084 -1.151) 4.243 21.873 ( 0.000 4.084 -1.151) 4.243 21.977 ( 0.000 -1.794 1.300) 2.216 21.977 ( 0.000 1.794 1.300) 2.216 22.077 ( 0.000 -4.847 -2.035) 5.257 22.077 ( 0.000 4.847 -2.035) 5.257 22.255 ( 0.000 -9.129 -1.186) 9.206 22.255 ( 0.000 9.129 -1.186) 9.206 22.811 ( 0.000 -2.798 2.995) 4.099 22.811 ( 0.000 2.798 2.995) 4.099 22.892 ( 0.000 -2.327 6.000) 6.435 22.892 ( 0.000 2.327 6.000) 6.435 23.018 ( 0.000 -8.328 3.913) 9.201 23.018 ( 0.000 8.328 3.913) 9.201 23.185 ( 0.000 -5.400 0.773) 5.455 23.185 ( 0.000 5.400 0.773) 5.455 23.870 ( 0.000 -14.518 -9.338) 17.262 23.870 ( 0.000 14.518 -9.338) 17.262 23.966 ( 0.000 -0.914 -10.034) 10.076 23.966 ( 0.000 0.914 -10.034) 10.076 24.421 ( 0.000 -0.742 5.218) 5.270 24.421 ( 0.000 0.742 5.218) 5.270 24.580 ( 0.000 -3.000 4.088) 5.070 24.580 ( 0.000 3.000 4.088) 5.070 25.664 ( 0.000 -1.553 1.335) 2.048 25.664 ( 0.000 1.553 1.335) 2.048 25.708 ( 0.000 -1.425 2.676) 3.032 25.708 ( 0.000 1.425 2.676) 3.032 25.762 ( 0.000 -3.275 0.496) 3.312 25.762 ( 0.000 3.275 0.496) 3.312 26.059 ( 0.000 -5.680 -4.544) 7.274 26.059 ( 0.000 5.680 -4.544) 7.274 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 7.236 -5.365 19.257) 21.260 1.289 ( 7.236 5.365 19.257) 21.260 1.568 ( 13.834 -13.160 12.375) 22.753 1.568 ( 13.834 13.160 12.375) 22.753 1.875 ( -0.161 -6.283 4.583) 7.778 1.875 ( -0.161 6.283 4.583) 7.778 2.066 ( 0.260 -4.013 0.870) 4.114 2.066 ( 0.260 4.013 0.870) 4.114 2.166 ( 3.351 -8.244 -0.152) 8.900 2.166 ( 3.351 8.244 -0.152) 8.900 2.239 ( -0.995 -7.129 -3.041) 7.814 2.239 ( -0.995 7.129 -3.041) 7.814 2.369 ( 0.806 -2.738 1.533) 3.240 2.369 ( 0.806 2.738 1.533) 3.240 2.530 ( 4.995 -10.206 -3.146) 11.790 2.530 ( 4.995 10.206 -3.146) 11.790 2.628 ( 3.881 -3.617 -5.988) 8.000 2.628 ( 3.881 3.617 -5.988) 8.000 2.733 ( -6.507 -2.302 -1.535) 7.071 2.733 ( -6.507 2.302 -1.535) 7.071 2.868 ( 1.089 -3.468 -0.086) 3.636 2.868 ( 1.089 3.468 -0.086) 3.636 2.977 ( 4.628 -0.949 -0.540) 4.755 2.977 ( 4.628 0.949 -0.540) 4.755 3.128 ( -1.673 -4.846 1.742) 5.414 3.128 ( -1.673 4.846 1.742) 5.414 3.231 ( -0.233 -2.164 3.426) 4.059 3.231 ( -0.233 2.164 3.426) 4.059 3.365 ( -1.421 -2.494 4.983) 5.751 3.365 ( -1.421 2.494 4.983) 5.751 3.443 ( 1.203 -3.629 0.597) 3.870 3.443 ( 1.203 3.629 0.597) 3.870 3.631 ( 0.108 -2.445 -3.320) 4.125 3.631 ( 0.108 2.445 -3.320) 4.125 3.699 ( 5.274 -3.747 -1.623) 6.670 3.699 ( 5.274 3.747 -1.623) 6.670 3.746 ( 0.293 -6.027 -1.512) 6.221 3.746 ( 0.293 6.027 -1.512) 6.221 3.832 ( 0.620 -0.713 -3.509) 3.634 3.832 ( 0.620 0.713 -3.509) 3.634 3.877 ( 4.748 -1.192 -4.388) 6.574 3.877 ( 4.748 1.192 -4.388) 6.574 4.019 ( -2.575 -2.652 -3.246) 4.919 4.019 ( -2.575 2.652 -3.246) 4.919 4.108 ( 3.366 -1.602 0.363) 3.745 4.108 ( 3.366 1.602 0.363) 3.745 4.221 ( -1.994 -1.474 3.038) 3.921 4.221 ( -1.994 1.474 3.038) 3.921 4.277 ( -0.500 -3.242 -1.249) 3.510 4.277 ( -0.500 3.242 -1.249) 3.510 4.354 ( 1.729 -1.395 0.533) 2.285 4.354 ( 1.729 1.395 0.533) 2.285 4.520 ( -1.131 -3.983 -5.232) 6.672 4.520 ( -1.131 3.983 -5.232) 6.672 4.573 ( -3.441 -2.486 -3.590) 5.559 4.573 ( -3.441 2.486 -3.590) 5.559 4.648 ( -6.908 -0.444 1.424) 7.068 4.648 ( -6.908 0.444 1.424) 7.068 4.744 ( 1.649 -3.980 -0.560) 4.345 4.744 ( 1.649 3.980 -0.560) 4.345 4.780 ( -1.270 -1.376 1.266) 2.260 4.780 ( -1.270 1.376 1.266) 2.260 4.858 ( -3.828 -0.400 -1.861) 4.275 4.858 ( -3.828 0.400 -1.861) 4.275 4.930 ( -10.777 -1.185 -2.857) 11.213 4.930 ( -10.777 1.185 -2.857) 11.213 5.095 ( -0.907 -5.705 -5.155) 7.743 5.095 ( -0.907 5.705 -5.155) 7.743 5.191 ( -13.861 -1.491 1.931) 14.075 5.191 ( -13.861 1.491 1.931) 14.075 5.425 ( -1.913 -2.040 2.624) 3.835 5.425 ( -1.913 2.040 2.624) 3.835 5.553 ( 1.036 -4.280 3.306) 5.506 5.553 ( 1.036 4.280 3.306) 5.506 5.737 ( 2.793 -3.968 -3.721) 6.115 5.737 ( 2.793 3.968 -3.721) 6.115 5.857 ( -4.367 -2.561 3.871) 6.373 5.857 ( -4.367 2.561 3.871) 6.373 5.926 ( 1.817 -3.732 5.519) 6.905 5.926 ( 1.817 3.732 5.519) 6.905 6.041 ( -2.755 -5.945 -2.747) 7.105 6.041 ( -2.755 5.945 -2.747) 7.105 6.198 ( 0.339 -4.662 3.588) 5.892 6.198 ( 0.339 4.662 3.588) 5.893 6.289 ( 5.417 -2.040 -1.445) 5.966 6.289 ( 5.417 2.040 -1.445) 5.966 6.412 ( 1.763 -7.665 0.171) 7.867 6.412 ( 1.763 7.665 0.171) 7.867 6.636 ( 5.941 -1.277 -0.550) 6.101 6.636 ( 5.941 1.277 -0.550) 6.101 6.795 ( -0.739 -0.468 2.738) 2.875 6.795 ( -0.739 0.468 2.738) 2.875 6.891 ( 0.813 -2.019 -0.245) 2.190 6.891 ( 0.813 2.019 -0.245) 2.190 7.131 ( -4.150 -3.536 -4.577) 7.119 7.131 ( -4.150 3.536 -4.577) 7.119 7.590 ( 3.504 -3.000 0.669) 4.661 7.590 ( 3.504 3.000 0.669) 4.661 7.769 ( -0.183 -0.473 -1.752) 1.825 7.769 ( -0.183 0.473 -1.752) 1.825 7.860 ( -2.803 -3.118 4.273) 5.986 7.860 ( -2.803 3.118 4.273) 5.986 7.915 ( -3.570 -2.125 4.036) 5.792 7.915 ( -3.570 2.125 4.036) 5.792 8.022 ( 6.505 -2.866 -0.694) 7.142 8.022 ( 6.505 2.866 -0.694) 7.142 8.152 ( 1.561 -1.579 0.001) 2.221 8.152 ( 1.561 1.579 0.001) 2.221 8.199 ( 1.106 -0.967 1.360) 2.002 8.199 ( 1.106 0.967 1.360) 2.002 8.423 ( 0.186 -7.505 -3.375) 8.231 8.423 ( 0.186 7.505 -3.375) 8.231 8.685 ( 4.683 -2.416 2.725) 5.933 8.685 ( 4.683 2.416 2.725) 5.933 9.010 ( 3.626 -3.003 -5.701) 7.394 9.010 ( 3.626 3.003 -5.701) 7.394 9.121 ( -4.179 -2.881 1.119) 5.198 9.121 ( -4.179 2.881 1.119) 5.198 9.226 ( -0.469 -1.477 -1.267) 2.001 9.226 ( -0.469 1.477 -1.267) 2.001 11.968 ( 2.384 -2.363 -0.346) 3.375 11.968 ( 2.384 2.363 -0.346) 3.375 12.033 ( 0.360 -2.062 -0.591) 2.175 12.033 ( 0.360 2.062 -0.591) 2.175 12.134 ( -0.205 -0.788 1.419) 1.636 12.134 ( -0.205 0.788 1.419) 1.636 12.237 ( -1.133 -2.646 3.269) 4.356 12.237 ( -1.133 2.646 3.269) 4.356 12.401 ( -0.126 -3.273 0.113) 3.277 12.401 ( -0.126 3.273 0.113) 3.277 12.524 ( -2.081 -3.158 -1.108) 3.941 12.524 ( -2.081 3.158 -1.108) 3.941 12.637 ( -3.854 -8.683 -5.066) 10.766 12.637 ( -3.854 8.683 -5.066) 10.766 12.751 ( -1.517 -5.380 -9.350) 10.894 12.751 ( -1.517 5.380 -9.350) 10.894 13.145 ( 0.597 -2.075 4.976) 5.424 13.145 ( 0.597 2.075 4.976) 5.424 13.228 ( 0.538 -2.785 3.644) 4.618 13.228 ( 0.538 2.785 3.644) 4.618 13.300 ( 2.607 -0.909 3.424) 4.399 13.300 ( 2.607 0.909 3.424) 4.399 13.370 ( 0.777 -1.023 0.430) 1.355 13.370 ( 0.777 1.023 0.430) 1.355 13.473 ( 4.146 -2.263 1.322) 4.905 13.473 ( 4.146 2.263 1.322) 4.905 13.632 ( -0.565 -2.024 2.699) 3.421 13.632 ( -0.565 2.024 2.699) 3.421 13.734 ( -2.063 -0.982 -3.347) 4.053 13.734 ( -2.063 0.982 -3.347) 4.053 13.796 ( -2.317 -3.557 -0.756) 4.312 13.796 ( -2.317 3.557 -0.756) 4.312 14.226 ( 1.658 -1.160 3.210) 3.794 14.226 ( 1.658 1.160 3.210) 3.794 14.364 ( -2.043 -0.108 3.062) 3.682 14.364 ( -2.043 0.108 3.062) 3.682 14.586 ( 5.811 -0.985 0.175) 5.896 14.586 ( 5.811 0.985 0.175) 5.896 14.783 ( 0.647 -0.683 -2.260) 2.448 14.783 ( 0.647 0.683 -2.260) 2.448 21.852 ( -1.236 -2.016 0.363) 2.392 21.852 ( -1.236 2.016 0.363) 2.392 21.954 ( -2.717 -1.523 4.174) 5.208 21.954 ( -2.717 1.523 4.174) 5.208 22.127 ( 4.578 -8.078 -4.799) 10.452 22.127 ( 4.578 8.078 -4.799) 10.452 22.276 ( 1.327 -6.901 -2.235) 7.374 22.276 ( 1.327 6.901 -2.235) 7.374 22.821 ( 1.143 -3.207 2.375) 4.151 22.821 ( 1.143 3.207 2.375) 4.151 22.899 ( 0.535 -2.245 4.599) 5.146 22.899 ( 0.535 2.245 4.599) 5.146 22.987 ( -2.460 -7.268 3.670) 8.506 22.987 ( -2.460 7.268 3.670) 8.506 23.143 ( -3.640 -5.425 -0.083) 6.534 23.143 ( -3.640 5.425 -0.083) 6.534 23.845 ( -1.114 -11.815 -6.723) 13.639 23.845 ( -1.114 11.815 -6.723) 13.639 23.974 ( -0.648 -2.436 -5.072) 5.664 23.974 ( -0.648 2.436 -5.072) 5.664 24.411 ( -0.034 -1.112 2.774) 2.989 24.411 ( -0.034 1.112 2.774) 2.989 24.560 ( -1.861 -4.970 1.394) 5.487 24.560 ( -1.861 4.970 1.394) 5.487 25.672 ( 0.640 -0.963 1.609) 1.981 25.672 ( 0.640 0.963 1.609) 1.981 25.707 ( -0.116 -1.014 2.970) 3.141 25.707 ( -0.116 1.014 2.970) 3.141 25.783 ( 2.054 -3.042 -0.328) 3.685 25.783 ( 2.054 3.042 -0.328) 3.685 26.023 ( -3.171 -3.960 -3.908) 6.404 26.023 ( -3.171 3.960 -3.908) 6.404 ======================= Grid point 39 (18/27) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 13.247 -0.807 11.210) 17.372 1.525 ( 13.247 0.807 11.210) 17.372 1.742 ( -3.468 -2.312 4.959) 6.478 1.742 ( -3.468 2.312 4.959) 6.478 1.906 ( 6.417 -4.148 7.055) 10.400 1.906 ( 6.417 4.148 7.055) 10.400 2.041 ( -4.596 -5.578 0.436) 7.240 2.041 ( -4.596 5.578 0.436) 7.240 2.159 ( 2.034 -3.999 -0.439) 4.508 2.159 ( 2.034 3.999 -0.439) 4.508 2.249 ( -3.179 -2.411 -0.807) 4.071 2.249 ( -3.179 2.411 -0.807) 4.071 2.387 ( 4.077 -3.544 1.082) 5.509 2.387 ( 4.077 3.544 1.082) 5.509 2.522 ( -7.610 -4.863 2.904) 9.487 2.522 ( -7.610 4.863 2.904) 9.487 2.650 ( 4.339 -1.382 -3.625) 5.820 2.650 ( 4.339 1.382 -3.625) 5.820 2.715 ( -1.026 -2.929 -1.925) 3.652 2.715 ( -1.026 2.929 -1.925) 3.652 2.949 ( 6.327 -1.149 -2.323) 6.837 2.949 ( 6.327 1.149 -2.323) 6.837 3.059 ( -2.533 -1.746 -0.785) 3.175 3.059 ( -2.533 1.746 -0.785) 3.175 3.187 ( 5.826 -2.371 -2.337) 6.710 3.187 ( 5.826 2.371 -2.337) 6.710 3.256 ( 0.423 -4.702 5.400) 7.172 3.256 ( 0.423 4.702 5.400) 7.172 3.373 ( 6.390 -3.124 1.906) 7.363 3.373 ( 6.390 3.124 1.906) 7.363 3.478 ( 1.256 -3.780 -0.498) 4.014 3.478 ( 1.256 3.780 -0.498) 4.014 3.609 ( 0.342 -5.524 0.394) 5.548 3.609 ( 0.342 5.524 0.394) 5.548 3.695 ( -3.788 -2.174 -0.429) 4.389 3.695 ( -3.788 2.174 -0.429) 4.389 3.770 ( 1.956 -6.186 -0.837) 6.542 3.770 ( 1.956 6.186 -0.837) 6.542 3.841 ( -2.120 -4.536 -1.433) 5.209 3.841 ( -2.120 4.536 -1.433) 5.209 3.972 ( 3.377 -4.108 -1.992) 5.679 3.972 ( 3.377 4.108 -1.992) 5.679 4.082 ( 9.792 -4.116 -2.837) 10.994 4.082 ( 9.792 4.116 -2.837) 10.994 4.135 ( -7.998 -2.223 3.529) 9.020 4.135 ( -7.998 2.223 3.529) 9.020 4.222 ( 4.330 -3.040 0.628) 5.328 4.222 ( 4.330 3.040 0.628) 5.328 4.265 ( 2.689 -4.397 -0.945) 5.239 4.265 ( 2.689 4.397 -0.945) 5.239 4.369 ( -2.068 -3.838 0.722) 4.419 4.369 ( -2.068 3.838 0.722) 4.419 4.416 ( -8.531 -4.061 -2.678) 9.820 4.416 ( -8.531 4.061 -2.678) 9.820 4.478 ( 0.058 -0.700 -0.663) 0.966 4.478 ( 0.058 0.700 -0.663) 0.966 4.499 ( -10.660 -3.008 -1.096) 11.130 4.499 ( -10.660 3.008 -1.096) 11.130 4.597 ( -9.159 -5.093 0.792) 10.509 4.597 ( -9.159 5.093 0.792) 10.509 4.753 ( 0.392 -1.789 0.362) 1.866 4.753 ( 0.392 1.789 0.362) 1.866 4.781 ( -0.786 -1.471 0.137) 1.673 4.781 ( -0.786 1.471 0.137) 1.673 4.887 ( 2.249 -2.298 -0.633) 3.277 4.887 ( 2.249 2.298 -0.633) 3.277 4.961 ( -5.262 -2.828 -0.590) 6.003 4.961 ( -5.262 2.828 -0.590) 6.003 5.182 ( 7.433 -3.922 -9.742) 12.866 5.182 ( 7.433 3.922 -9.742) 12.866 5.353 ( -6.480 -1.327 -5.267) 8.455 5.353 ( -6.480 1.327 -5.267) 8.455 5.589 ( 3.506 -3.126 2.751) 5.444 5.589 ( 3.506 3.126 2.751) 5.444 5.707 ( -6.771 -1.131 3.391) 7.656 5.707 ( -6.771 1.131 3.391) 7.656 5.803 ( 2.678 -3.716 -5.014) 6.791 5.803 ( 2.678 3.716 -5.014) 6.791 5.882 ( -4.347 -2.227 -4.281) 6.495 5.882 ( -4.347 2.227 -4.281) 6.495 6.091 ( 5.071 -3.898 5.995) 8.766 6.091 ( 5.071 3.898 5.995) 8.766 6.175 ( -2.501 -4.747 6.282) 8.261 6.175 ( -2.501 4.747 6.282) 8.261 6.384 ( 3.280 -2.965 -1.519) 4.675 6.384 ( 3.280 2.965 -1.519) 4.675 6.430 ( -0.682 -6.116 -0.132) 6.155 6.430 ( -0.682 6.116 -0.132) 6.155 6.747 ( 3.626 -1.396 0.238) 3.893 6.747 ( 3.626 1.396 0.238) 3.893 6.787 ( -0.401 -1.853 1.402) 2.358 6.787 ( -0.401 1.853 1.402) 2.358 6.922 ( 2.882 -3.995 1.635) 5.190 6.922 ( 2.882 3.995 1.635) 5.190 7.021 ( -5.723 -5.261 0.585) 7.795 7.021 ( -5.723 5.261 0.585) 7.795 7.673 ( 4.100 -2.322 1.367) 4.906 7.673 ( 4.100 2.322 1.367) 4.906 7.755 ( -2.673 -1.193 1.962) 3.523 7.755 ( -2.673 1.193 1.962) 3.523 7.799 ( -0.339 -1.884 2.211) 2.924 7.799 ( -0.339 1.884 2.211) 2.924 7.842 ( -3.178 -2.012 2.722) 4.643 7.842 ( -3.178 2.012 2.722) 4.643 8.142 ( 3.497 -1.821 -0.667) 3.999 8.142 ( 3.497 1.821 -0.667) 3.999 8.182 ( -0.443 -0.655 -0.346) 0.863 8.182 ( -0.443 0.655 -0.346) 0.863 8.266 ( 6.382 -2.285 -1.770) 7.006 8.266 ( 6.382 2.285 -1.770) 7.006 8.386 ( -3.924 -5.649 -3.504) 7.720 8.386 ( -3.924 5.649 -3.504) 7.720 8.821 ( 7.620 -3.234 2.236) 8.574 8.821 ( 7.620 3.234 2.236) 8.574 8.985 ( -7.293 -3.210 1.460) 8.101 8.985 ( -7.293 3.210 1.460) 8.101 9.113 ( 4.518 -2.967 -4.606) 7.101 9.113 ( 4.518 2.967 -4.606) 7.101 9.194 ( -2.770 -3.062 -3.506) 5.417 9.194 ( -2.770 3.062 -3.506) 5.417 12.026 ( 2.819 -1.258 0.539) 3.134 12.026 ( 2.819 1.258 0.539) 3.134 12.082 ( 2.709 -0.951 3.243) 4.331 12.082 ( 2.709 0.951 3.243) 4.331 12.098 ( -1.228 -2.972 0.437) 3.246 12.098 ( -1.228 2.972 0.437) 3.246 12.191 ( -3.878 -1.144 3.047) 5.063 12.191 ( -3.878 1.144 3.047) 5.063 12.405 ( 1.302 -5.559 -3.103) 6.499 12.405 ( 1.302 5.559 -3.103) 6.499 12.464 ( -3.439 -4.865 -1.542) 6.154 12.464 ( -3.439 4.865 -1.542) 6.154 12.618 ( 2.469 -6.046 -6.155) 8.975 12.618 ( 2.469 6.047 -6.155) 8.975 12.694 ( -3.691 -5.256 -8.149) 10.376 12.694 ( -3.691 5.256 -8.149) 10.376 13.172 ( 1.866 -2.055 4.861) 5.598 13.172 ( 1.866 2.055 4.861) 5.598 13.212 ( -1.666 -1.565 4.131) 4.722 13.212 ( -1.666 1.565 4.131) 4.722 13.360 ( 2.264 -2.073 2.800) 4.155 13.360 ( 2.264 2.073 2.800) 4.155 13.383 ( 0.067 -1.077 1.985) 2.260 13.383 ( 0.067 1.077 1.985) 2.260 13.561 ( 3.611 -2.397 -0.959) 4.439 13.561 ( 3.611 2.397 -0.959) 4.439 13.616 ( -1.469 -0.410 0.049) 1.526 13.616 ( -1.469 0.410 0.049) 1.526 13.699 ( -0.083 -2.265 -0.579) 2.340 13.699 ( -0.083 2.265 -0.579) 2.340 13.738 ( -2.890 -1.169 0.195) 3.124 13.738 ( -2.890 1.169 0.195) 3.124 14.267 ( 2.141 -0.349 4.543) 5.034 14.267 ( 2.141 0.349 4.543) 5.034 14.315 ( -2.407 -0.177 4.929) 5.488 14.315 ( -2.407 0.177 4.929) 5.488 14.710 ( 5.081 -1.063 -2.662) 5.834 14.710 ( 5.081 1.063 -2.662) 5.834 14.780 ( -1.454 -0.731 -3.082) 3.485 14.780 ( -1.454 0.731 -3.082) 3.485 21.844 ( 0.772 -0.975 2.963) 3.214 21.844 ( 0.772 0.975 2.963) 3.214 21.886 ( -3.025 -0.384 4.634) 5.547 21.886 ( -3.025 0.384 4.634) 5.547 22.229 ( 4.184 -5.087 -4.799) 8.149 22.229 ( 4.184 5.087 -4.799) 8.149 22.284 ( -0.957 -1.467 -3.654) 4.052 22.284 ( -0.957 1.467 -3.654) 4.052 22.855 ( 1.889 -2.814 2.123) 3.999 22.855 ( 1.889 2.814 2.123) 3.999 22.899 ( -1.686 -2.541 3.012) 4.286 22.899 ( -1.686 2.541 3.012) 4.286 22.963 ( 2.062 -5.789 0.979) 6.223 22.963 ( 2.062 5.789 0.979) 6.223 23.048 ( -4.931 -5.689 -0.699) 7.561 23.048 ( -4.931 5.689 -0.699) 7.561 23.854 ( 2.130 -9.133 -1.269) 9.463 23.854 ( 2.130 9.133 -1.269) 9.463 23.922 ( -3.641 -6.124 0.258) 7.130 23.922 ( -3.641 6.124 0.258) 7.130 24.442 ( 2.733 -3.866 -1.665) 5.019 24.442 ( 2.733 3.866 -1.665) 5.019 24.506 ( -3.025 -5.544 -1.752) 6.554 24.506 ( -3.025 5.544 -1.752) 6.554 25.687 ( 0.741 -0.328 2.210) 2.353 25.687 ( 0.741 0.328 2.210) 2.353 25.701 ( -0.512 -0.664 2.803) 2.925 25.701 ( -0.512 0.664 2.803) 2.925 25.847 ( 3.903 -2.740 -1.487) 4.995 25.847 ( 3.903 2.740 -1.487) 4.995 25.938 ( -4.477 -2.447 -2.677) 5.762 25.938 ( -4.477 2.447 -2.677) 5.762 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.000 0.000 21.897) 21.897 1.225 ( 0.000 0.000 28.632) 28.632 1.235 ( 0.000 0.000 -18.780) 18.780 1.562 ( 0.000 0.000 13.052) 13.052 1.799 ( 0.000 0.000 -13.225) 13.225 2.004 ( 0.000 0.000 -17.866) 17.866 2.056 ( 0.000 0.000 11.705) 11.705 2.140 ( 0.000 0.000 2.143) 2.143 2.170 ( 0.000 0.000 19.143) 19.143 2.238 ( 0.000 0.000 -1.883) 1.883 2.240 ( 0.000 0.000 13.377) 13.377 2.298 ( 0.000 0.000 -4.878) 4.878 2.311 ( 0.000 0.000 4.696) 4.696 2.374 ( 0.000 0.000 -14.038) 14.038 2.436 ( 0.000 0.000 9.246) 9.246 2.542 ( 0.000 0.000 5.769) 5.769 2.657 ( 0.000 0.000 -4.452) 4.452 2.659 ( 0.000 0.000 -1.953) 1.953 2.685 ( 0.000 0.000 -1.771) 1.771 2.687 ( 0.000 0.000 -2.071) 2.071 2.742 ( 0.000 0.000 -2.944) 2.944 2.893 ( 0.000 0.000 0.170) 0.170 2.945 ( 0.000 0.000 -4.496) 4.496 3.000 ( 0.000 0.000 -13.307) 13.307 3.205 ( 0.000 0.000 7.364) 7.364 3.219 ( 0.000 0.000 9.663) 9.663 3.281 ( 0.000 0.000 -1.503) 1.503 3.333 ( 0.000 0.000 4.454) 4.454 3.363 ( 0.000 0.000 4.880) 4.880 3.424 ( 0.000 0.000 2.175) 2.175 3.442 ( 0.000 0.000 -6.031) 6.031 3.445 ( 0.000 0.000 -0.251) 0.251 3.491 ( 0.000 0.000 3.512) 3.512 3.491 ( 0.000 0.000 -6.218) 6.218 3.567 ( 0.000 0.000 2.620) 2.620 3.678 ( 0.000 0.000 -6.038) 6.038 3.723 ( 0.000 0.000 4.864) 4.864 3.766 ( 0.000 0.000 -10.470) 10.470 3.781 ( 0.000 0.000 -1.740) 1.740 3.801 ( 0.000 0.000 -11.168) 11.168 3.951 ( 0.000 0.000 2.507) 2.507 3.993 ( 0.000 0.000 1.398) 1.398 4.000 ( 0.000 0.000 6.564) 6.564 4.096 ( 0.000 0.000 5.232) 5.232 4.109 ( 0.000 0.000 2.942) 2.942 4.114 ( 0.000 0.000 -4.662) 4.662 4.175 ( 0.000 0.000 -2.729) 2.729 4.207 ( 0.000 0.000 -4.506) 4.506 4.246 ( 0.000 0.000 -3.471) 3.471 4.265 ( 0.000 0.000 -5.569) 5.569 4.291 ( 0.000 0.000 2.278) 2.278 4.352 ( 0.000 0.000 -3.466) 3.466 4.402 ( 0.000 0.000 6.667) 6.667 4.516 ( 0.000 0.000 -2.599) 2.599 4.525 ( 0.000 0.000 3.197) 3.197 4.546 ( 0.000 0.000 -0.767) 0.767 4.559 ( 0.000 0.000 3.970) 3.970 4.650 ( 0.000 0.000 1.539) 1.539 4.672 ( 0.000 0.000 -3.854) 3.854 4.745 ( 0.000 0.000 -5.948) 5.948 4.877 ( 0.000 0.000 0.542) 0.542 4.941 ( 0.000 0.000 -4.167) 4.167 4.966 ( 0.000 0.000 -0.049) 0.049 4.967 ( 0.000 0.000 -0.259) 0.259 4.977 ( 0.000 0.000 4.702) 4.702 5.066 ( 0.000 0.000 -3.996) 3.996 5.083 ( 0.000 0.000 1.153) 1.153 5.110 ( 0.000 0.000 -1.168) 1.168 5.356 ( 0.000 0.000 0.261) 0.261 5.375 ( 0.000 0.000 -0.502) 0.502 5.380 ( 0.000 0.000 -2.654) 2.654 5.382 ( 0.000 0.000 -1.223) 1.223 5.627 ( 0.000 0.000 4.346) 4.346 5.669 ( 0.000 0.000 2.275) 2.275 5.751 ( 0.000 0.000 0.410) 0.410 5.768 ( 0.000 0.000 0.519) 0.519 5.769 ( 0.000 0.000 0.610) 0.610 5.786 ( 0.000 0.000 -0.613) 0.613 6.013 ( 0.000 0.000 5.196) 5.196 6.036 ( 0.000 0.000 4.231) 4.231 6.040 ( 0.000 0.000 5.123) 5.123 6.081 ( 0.000 0.000 -0.501) 0.501 6.110 ( 0.000 0.000 -3.494) 3.494 6.167 ( 0.000 0.000 -6.150) 6.150 6.210 ( 0.000 0.000 1.960) 1.960 6.233 ( 0.000 0.000 -0.783) 0.783 6.450 ( 0.000 0.000 -0.230) 0.230 6.489 ( 0.000 0.000 -4.086) 4.086 6.545 ( 0.000 0.000 3.655) 3.655 6.575 ( 0.000 0.000 0.886) 0.886 6.739 ( 0.000 0.000 5.159) 5.159 6.819 ( 0.000 0.000 0.141) 0.141 6.830 ( 0.000 0.000 -0.986) 0.986 6.865 ( 0.000 0.000 -6.337) 6.337 6.954 ( 0.000 0.000 3.620) 3.620 7.006 ( 0.000 0.000 -2.942) 2.942 7.578 ( 0.000 0.000 4.364) 4.364 7.667 ( 0.000 0.000 -4.803) 4.803 7.680 ( 0.000 0.000 2.270) 2.270 7.728 ( 0.000 0.000 -1.616) 1.616 7.843 ( 0.000 0.000 1.807) 1.807 7.871 ( 0.000 0.000 -0.689) 0.689 7.916 ( 0.000 0.000 0.642) 0.642 7.934 ( 0.000 0.000 -0.932) 0.932 8.040 ( 0.000 0.000 1.021) 1.021 8.043 ( 0.000 0.000 0.763) 0.763 8.102 ( 0.000 0.000 2.995) 2.995 8.172 ( 0.000 0.000 0.464) 0.464 8.186 ( 0.000 0.000 -4.818) 4.818 8.206 ( 0.000 0.000 -2.992) 2.992 8.498 ( 0.000 0.000 7.899) 7.899 8.600 ( 0.000 0.000 -1.497) 1.497 8.666 ( 0.000 0.000 6.619) 6.619 8.833 ( 0.000 0.000 -0.833) 0.833 8.838 ( 0.000 0.000 -10.080) 10.080 8.866 ( 0.000 0.000 -4.948) 4.948 9.128 ( 0.000 0.000 3.528) 3.528 9.195 ( 0.000 0.000 -2.884) 2.884 9.228 ( 0.000 0.000 2.513) 2.513 9.269 ( 0.000 0.000 -1.448) 1.448 11.899 ( 0.000 0.000 0.083) 0.083 11.922 ( 0.000 0.000 -1.693) 1.693 12.031 ( 0.000 0.000 1.876) 1.876 12.087 ( 0.000 0.000 -3.656) 3.656 12.184 ( 0.000 0.000 3.463) 3.463 12.223 ( 0.000 0.000 -0.518) 0.518 12.290 ( 0.000 0.000 -1.482) 1.482 12.314 ( 0.000 0.000 -3.685) 3.685 12.383 ( 0.000 0.000 7.172) 7.172 12.387 ( 0.000 0.000 5.135) 5.135 12.411 ( 0.000 0.000 -2.732) 2.732 12.434 ( 0.000 0.000 -3.990) 3.990 12.612 ( 0.000 0.000 -0.344) 0.344 12.663 ( 0.000 0.000 1.944) 1.944 12.766 ( 0.000 0.000 -3.443) 3.443 12.830 ( 0.000 0.000 -4.504) 4.504 13.117 ( 0.000 0.000 4.617) 4.617 13.186 ( 0.000 0.000 4.508) 4.508 13.199 ( 0.000 0.000 -3.472) 3.472 13.262 ( 0.000 0.000 -2.651) 2.651 13.298 ( 0.000 0.000 2.094) 2.094 13.369 ( 0.000 0.000 -4.452) 4.452 13.402 ( 0.000 0.000 2.814) 2.814 13.442 ( 0.000 0.000 -1.040) 1.040 13.463 ( 0.000 0.000 4.354) 4.354 13.501 ( 0.000 0.000 3.462) 3.462 13.522 ( 0.000 0.000 3.402) 3.402 13.564 ( 0.000 0.000 -1.802) 1.802 13.572 ( 0.000 0.000 -2.681) 2.681 13.633 ( 0.000 0.000 -4.787) 4.787 13.826 ( 0.000 0.000 8.248) 8.248 13.933 ( 0.000 0.000 -2.130) 2.130 14.273 ( 0.000 0.000 1.090) 1.090 14.322 ( 0.000 0.000 6.312) 6.312 14.335 ( 0.000 0.000 -4.644) 4.644 14.448 ( 0.000 0.000 -6.201) 6.201 14.623 ( 0.000 0.000 4.987) 4.987 14.630 ( 0.000 0.000 6.862) 6.862 14.717 ( 0.000 0.000 -4.101) 4.101 14.748 ( 0.000 0.000 -4.669) 4.669 21.707 ( 0.000 0.000 0.339) 0.339 21.726 ( 0.000 0.000 -1.574) 1.574 21.969 ( 0.000 0.000 1.651) 1.651 21.996 ( 0.000 0.000 -1.003) 1.003 22.077 ( 0.000 0.000 6.271) 6.271 22.232 ( 0.000 0.000 -9.000) 9.000 22.328 ( 0.000 0.000 2.055) 2.055 22.351 ( 0.000 0.000 0.160) 0.160 22.750 ( 0.000 0.000 -0.174) 0.174 22.764 ( 0.000 0.000 -1.687) 1.687 22.841 ( 0.000 0.000 5.622) 5.622 22.878 ( 0.000 0.000 2.660) 2.660 22.943 ( 0.000 0.000 -3.419) 3.419 22.950 ( 0.000 0.000 -4.642) 4.642 23.149 ( 0.000 0.000 8.620) 8.620 23.309 ( 0.000 0.000 -6.327) 6.327 23.349 ( 0.000 0.000 19.033) 19.033 23.726 ( 0.000 0.000 -18.397) 18.397 24.073 ( 0.000 0.000 1.459) 1.459 24.110 ( 0.000 0.000 -2.311) 2.311 24.571 ( 0.000 0.000 3.479) 3.479 24.635 ( 0.000 0.000 6.912) 6.912 24.664 ( 0.000 0.000 -5.604) 5.604 24.762 ( 0.000 0.000 -5.759) 5.759 25.577 ( 0.000 0.000 0.703) 0.703 25.589 ( 0.000 0.000 -0.467) 0.467 25.749 ( 0.000 0.000 3.987) 3.987 25.755 ( 0.000 0.000 2.177) 2.177 25.790 ( 0.000 0.000 -1.242) 1.242 25.830 ( 0.000 0.000 -3.919) 3.919 26.049 ( 0.000 0.000 1.284) 1.284 26.076 ( 0.000 0.000 -1.406) 1.406 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 14.279 0.000 18.075) 23.035 1.354 ( 10.592 0.000 -17.216) 20.213 1.448 ( 16.711 0.000 23.364) 28.726 1.657 ( 6.723 0.000 17.170) 18.440 1.877 ( 6.524 0.000 -11.042) 12.825 1.991 ( -5.014 0.000 5.896) 7.740 1.993 ( -0.779 0.000 -12.644) 12.668 2.156 ( -2.314 0.000 -0.685) 2.413 2.205 ( 4.058 0.000 1.351) 4.277 2.211 ( -1.308 0.000 -0.840) 1.554 2.249 ( -4.146 0.000 -1.997) 4.602 2.320 ( -3.591 0.000 -7.923) 8.699 2.352 ( -5.827 0.000 2.925) 6.520 2.376 ( -0.839 0.000 2.842) 2.963 2.386 ( 5.749 0.000 2.883) 6.431 2.474 ( -2.036 0.000 1.904) 2.787 2.551 ( 5.240 0.000 10.665) 11.883 2.679 ( 2.893 0.000 -0.352) 2.914 2.693 ( -0.642 0.000 -1.192) 1.354 2.760 ( 1.159 0.000 -1.984) 2.298 2.878 ( -0.467 0.000 -0.262) 0.535 2.878 ( 5.011 0.000 1.661) 5.279 2.944 ( 3.390 0.000 -1.353) 3.649 3.111 ( -2.691 0.000 8.582) 8.994 3.115 ( 10.747 0.000 -3.930) 11.443 3.261 ( 1.262 0.000 5.526) 5.668 3.275 ( -3.755 0.000 0.310) 3.768 3.318 ( 3.084 0.000 -3.440) 4.619 3.370 ( -2.570 0.000 0.982) 2.751 3.381 ( -0.936 0.000 -3.259) 3.390 3.425 ( 2.559 0.000 6.426) 6.917 3.489 ( 0.647 0.000 2.233) 2.325 3.544 ( 0.451 0.000 0.994) 1.091 3.568 ( 8.386 0.000 1.682) 8.553 3.635 ( -5.185 0.000 -4.533) 6.887 3.638 ( 8.964 0.000 -1.956) 9.175 3.758 ( 1.463 0.000 -7.302) 7.447 3.767 ( 1.411 0.000 -0.797) 1.620 3.812 ( 3.196 0.000 -2.435) 4.018 3.905 ( 1.097 0.000 1.695) 2.018 3.918 ( 4.277 0.000 -5.834) 7.234 3.969 ( -1.575 0.000 -1.122) 1.934 4.009 ( 0.176 0.000 2.736) 2.742 4.077 ( -1.796 0.000 -4.447) 4.795 4.084 ( -1.701 0.000 2.461) 2.991 4.160 ( 2.929 0.000 0.167) 2.934 4.167 ( -2.988 0.000 -2.512) 3.904 4.167 ( -1.110 0.000 0.074) 1.112 4.269 ( 1.512 0.000 -3.303) 3.632 4.278 ( 0.963 0.000 -2.663) 2.832 4.366 ( 5.559 0.000 0.009) 5.559 4.380 ( 2.893 0.000 -1.965) 3.497 4.409 ( -1.105 0.000 3.891) 4.045 4.447 ( -7.979 0.000 5.217) 9.533 4.528 ( 0.231 0.000 -3.910) 3.917 4.539 ( -1.370 0.000 -1.695) 2.179 4.560 ( 1.036 0.000 -0.095) 1.041 4.600 ( -6.331 0.000 -2.433) 6.782 4.658 ( -1.013 0.000 1.483) 1.796 4.718 ( -3.186 0.000 -3.663) 4.855 4.802 ( -7.399 0.000 -1.277) 7.509 4.821 ( -10.077 0.000 -2.141) 10.302 4.834 ( -5.364 0.000 4.127) 6.768 4.905 ( -3.316 0.000 -1.857) 3.801 4.958 ( -10.990 0.000 1.847) 11.144 5.009 ( -3.527 0.000 -0.998) 3.666 5.029 ( 0.257 0.000 0.455) 0.523 5.073 ( 3.065 0.000 -1.594) 3.455 5.213 ( -5.962 0.000 -0.033) 5.962 5.234 ( -10.938 0.000 1.849) 11.093 5.279 ( -7.858 0.000 -0.764) 7.895 5.379 ( -6.865 0.000 -6.708) 9.598 5.561 ( -2.659 0.000 3.152) 4.124 5.591 ( -2.198 0.000 1.148) 2.480 5.691 ( -5.907 0.000 0.328) 5.916 5.694 ( -3.187 0.000 -0.723) 3.268 5.848 ( -0.102 0.000 0.992) 0.997 5.867 ( 4.640 0.000 -1.129) 4.776 5.960 ( -2.087 0.000 5.981) 6.334 6.039 ( -0.258 0.000 -1.047) 1.078 6.089 ( 2.785 0.000 2.483) 3.731 6.128 ( 1.279 0.000 -2.138) 2.492 6.147 ( 0.215 0.000 5.551) 5.555 6.199 ( -0.639 0.000 3.074) 3.139 6.251 ( 6.583 0.000 0.538) 6.605 6.309 ( 5.996 0.000 -7.230) 9.393 6.499 ( 3.587 0.000 -0.170) 3.591 6.508 ( 1.170 0.000 -0.079) 1.173 6.593 ( 1.617 0.000 2.304) 2.815 6.604 ( 5.397 0.000 -0.504) 5.421 6.754 ( 1.623 0.000 5.092) 5.345 6.796 ( -0.933 0.000 -0.010) 0.934 6.800 ( -2.182 0.000 0.171) 2.189 6.874 ( 0.992 0.000 -6.256) 6.334 6.947 ( -1.278 0.000 4.263) 4.450 7.031 ( 0.668 0.000 -4.319) 4.370 7.613 ( 2.537 0.000 3.399) 4.242 7.645 ( -0.164 0.000 -0.606) 0.628 7.725 ( -0.150 0.000 0.353) 0.383 7.742 ( 2.925 0.000 -1.558) 3.314 7.830 ( -0.655 0.000 2.323) 2.413 7.862 ( 0.286 0.000 -0.753) 0.805 7.983 ( 3.933 0.000 0.111) 3.934 7.984 ( 5.256 0.000 -0.109) 5.258 8.024 ( -1.513 0.000 2.923) 3.291 8.063 ( 1.938 0.000 -0.905) 2.139 8.131 ( 3.141 0.000 -0.699) 3.218 8.152 ( -0.444 0.000 -2.641) 2.678 8.218 ( 0.832 0.000 -0.927) 1.246 8.227 ( 2.259 0.000 -1.547) 2.738 8.458 ( -4.066 0.000 8.711) 9.613 8.602 ( -3.126 0.000 -5.289) 6.144 8.705 ( 3.671 0.000 7.082) 7.977 8.835 ( 2.930 0.000 0.713) 3.016 8.875 ( 3.942 0.000 -1.506) 4.220 8.911 ( 4.014 0.000 -11.213) 11.910 9.083 ( -4.149 0.000 4.786) 6.334 9.187 ( -3.484 0.000 2.082) 4.059 9.191 ( -1.330 0.000 -6.202) 6.343 9.218 ( -4.063 0.000 -0.934) 4.169 11.925 ( 2.357 0.000 -0.439) 2.398 11.930 ( 0.964 0.000 -0.444) 1.062 12.046 ( 1.465 0.000 2.890) 3.239 12.118 ( 2.184 0.000 -4.046) 4.598 12.178 ( -0.416 0.000 2.815) 2.845 12.215 ( -1.404 0.000 -0.919) 1.678 12.251 ( -3.242 0.000 -1.302) 3.493 12.263 ( -3.625 0.000 -2.143) 4.211 12.365 ( -0.897 0.000 0.118) 0.905 12.378 ( -0.745 0.000 -1.224) 1.433 12.416 ( 0.282 0.000 5.749) 5.756 12.434 ( 0.697 0.000 2.877) 2.960 12.586 ( -1.324 0.000 -3.440) 3.686 12.633 ( -2.607 0.000 0.178) 2.613 12.726 ( -3.565 0.000 -3.793) 5.205 12.795 ( -2.998 0.000 -4.669) 5.548 13.144 ( 2.357 0.000 4.263) 4.872 13.210 ( 1.942 0.000 3.304) 3.832 13.223 ( 2.009 0.000 -3.414) 3.961 13.264 ( 0.583 0.000 -1.952) 2.037 13.278 ( -1.714 0.000 2.041) 2.665 13.336 ( -2.098 0.000 -2.979) 3.643 13.408 ( 0.084 0.000 4.441) 4.442 13.487 ( 3.298 0.000 -0.494) 3.335 13.501 ( 0.060 0.000 -0.364) 0.369 13.507 ( -0.248 0.000 2.427) 2.439 13.525 ( -1.270 0.000 2.775) 3.051 13.542 ( -0.419 0.000 0.752) 0.861 13.607 ( 5.922 0.000 -0.562) 5.948 13.658 ( 2.425 0.000 -4.543) 5.150 13.824 ( -0.450 0.000 6.568) 6.583 13.913 ( -1.924 0.000 -1.769) 2.614 14.290 ( 1.966 0.000 1.641) 2.561 14.319 ( 1.489 0.000 1.645) 2.219 14.396 ( 2.923 0.000 2.104) 3.602 14.468 ( 0.538 0.000 -1.729) 1.811 14.635 ( 1.260 0.000 2.629) 2.915 14.635 ( 0.750 0.000 3.819) 3.892 14.718 ( -0.109 0.000 -3.821) 3.822 14.744 ( -0.437 0.000 -4.779) 4.799 21.772 ( 4.022 0.000 0.679) 4.079 21.775 ( 6.085 0.000 0.429) 6.100 21.965 ( -0.668 0.000 1.520) 1.661 21.980 ( -1.350 0.000 -0.422) 1.415 22.040 ( -2.291 0.000 5.535) 5.991 22.147 ( -3.319 0.000 -3.651) 4.934 22.356 ( -0.679 0.000 0.361) 0.770 22.385 ( 0.968 0.000 -4.348) 4.455 22.682 ( -5.026 0.000 0.173) 5.029 22.709 ( -3.000 0.000 -2.176) 3.706 22.785 ( -5.788 0.000 2.127) 6.167 22.798 ( -3.326 0.000 0.689) 3.396 23.013 ( 3.296 0.000 -1.585) 3.657 23.015 ( 3.994 0.000 -2.511) 4.718 23.145 ( -0.914 0.000 5.508) 5.584 23.185 ( -5.326 0.000 4.113) 6.729 23.502 ( 8.722 0.000 9.666) 13.020 23.779 ( 4.781 0.000 -15.755) 16.464 24.100 ( 1.210 0.000 0.227) 1.231 24.103 ( -2.504 0.000 0.256) 2.517 24.506 ( -2.615 0.000 2.633) 3.711 24.594 ( -1.692 0.000 -6.214) 6.441 24.666 ( 0.364 0.000 7.422) 7.431 24.811 ( 0.934 0.000 -6.931) 6.994 25.596 ( 1.821 0.000 0.652) 1.935 25.605 ( 1.542 0.000 -0.243) 1.561 25.730 ( -1.098 0.000 3.175) 3.360 25.769 ( 0.584 0.000 2.974) 3.031 25.786 ( -0.907 0.000 -2.302) 2.474 25.824 ( -0.106 0.000 -2.315) 2.317 25.962 ( -8.340 0.000 2.523) 8.713 25.991 ( -4.678 0.000 -0.872) 4.758 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 19.130 0.000 12.456) 22.828 1.635 ( 14.748 0.000 -13.924) 20.282 1.733 ( -12.527 0.000 8.073) 14.903 1.797 ( 15.345 0.000 13.913) 20.713 1.828 ( 4.559 0.000 14.910) 15.592 1.912 ( -9.304 0.000 -8.879) 12.860 1.969 ( -4.222 0.000 3.587) 5.540 2.057 ( -7.571 0.000 -4.121) 8.620 2.166 ( -0.606 0.000 0.770) 0.980 2.172 ( 1.937 0.000 -2.296) 3.004 2.222 ( -6.014 0.000 -1.268) 6.146 2.243 ( -3.259 0.000 -3.202) 4.569 2.308 ( 5.382 0.000 -2.619) 5.986 2.396 ( -1.478 0.000 -1.318) 1.980 2.400 ( 0.872 0.000 -9.396) 9.436 2.437 ( -0.820 0.000 -6.254) 6.307 2.640 ( 1.168 0.000 2.462) 2.725 2.678 ( -0.194 0.000 -2.220) 2.229 2.703 ( -2.471 0.000 4.580) 5.204 2.739 ( -4.169 0.000 -0.046) 4.169 2.982 ( 10.125 0.000 0.034) 10.125 3.023 ( 8.020 0.000 -1.574) 8.173 3.051 ( 1.498 0.000 4.556) 4.796 3.160 ( -5.847 0.000 -2.783) 6.476 3.189 ( 5.088 0.000 14.658) 15.516 3.267 ( 2.731 0.000 4.240) 5.043 3.356 ( 2.245 0.000 -0.047) 2.245 3.396 ( 6.006 0.000 -6.433) 8.801 3.434 ( -3.392 0.000 6.239) 7.102 3.442 ( -0.858 0.000 5.963) 6.024 3.448 ( 8.956 0.000 3.718) 9.697 3.451 ( 7.197 0.000 2.704) 7.688 3.610 ( 4.312 0.000 2.528) 4.998 3.629 ( 7.216 0.000 0.350) 7.224 3.714 ( 3.243 0.000 -2.192) 3.914 3.715 ( 0.717 0.000 -1.335) 1.515 3.747 ( -0.467 0.000 -0.115) 0.481 3.815 ( 0.112 0.000 -3.938) 3.939 3.868 ( -1.327 0.000 3.334) 3.588 3.908 ( -6.877 0.000 -0.550) 6.899 3.955 ( 5.211 0.000 0.733) 5.262 3.959 ( 4.752 0.000 0.162) 4.755 4.036 ( 1.094 0.000 0.964) 1.458 4.053 ( -3.327 0.000 1.062) 3.492 4.088 ( 0.147 0.000 -1.030) 1.040 4.120 ( 2.351 0.000 -4.581) 5.149 4.147 ( -1.999 0.000 1.542) 2.525 4.196 ( -1.674 0.000 -2.862) 3.315 4.227 ( -5.486 0.000 0.125) 5.487 4.289 ( -3.417 0.000 -2.145) 4.034 4.303 ( -15.250 0.000 -1.026) 15.285 4.336 ( 2.748 0.000 -0.481) 2.790 4.338 ( -3.596 0.000 -8.077) 8.841 4.413 ( 1.863 0.000 -5.759) 6.053 4.479 ( 4.479 0.000 1.156) 4.625 4.501 ( -1.603 0.000 0.993) 1.885 4.543 ( -2.249 0.000 -1.191) 2.545 4.551 ( -1.016 0.000 -4.320) 4.438 4.593 ( -3.897 0.000 -0.635) 3.948 4.601 ( -7.570 0.000 -1.843) 7.791 4.721 ( -1.066 0.000 -0.711) 1.281 4.726 ( -4.226 0.000 2.431) 4.875 4.739 ( -2.327 0.000 -0.169) 2.333 4.740 ( -0.839 0.000 -4.080) 4.166 4.873 ( 0.635 0.000 1.077) 1.251 4.911 ( 0.326 0.000 -2.604) 2.624 4.962 ( -8.864 0.000 3.463) 9.516 5.042 ( -7.046 0.000 -2.270) 7.402 5.180 ( 0.124 0.000 -1.989) 1.993 5.187 ( 4.583 0.000 -0.800) 4.652 5.212 ( -1.116 0.000 -2.483) 2.722 5.226 ( 1.042 0.000 -2.715) 2.908 5.527 ( -0.366 0.000 1.251) 1.304 5.563 ( -0.545 0.000 -1.507) 1.602 5.579 ( -4.439 0.000 0.443) 4.461 5.611 ( -4.331 0.000 -2.640) 5.073 5.817 ( 0.277 0.000 6.286) 6.292 5.886 ( -5.284 0.000 7.903) 9.507 5.934 ( 3.035 0.000 -5.279) 6.089 6.019 ( -4.342 0.000 -5.170) 6.751 6.109 ( 2.057 0.000 3.014) 3.649 6.138 ( 2.384 0.000 0.925) 2.558 6.154 ( -1.096 0.000 2.646) 2.864 6.179 ( -1.307 0.000 1.972) 2.366 6.413 ( 6.907 0.000 0.958) 6.974 6.423 ( 5.014 0.000 -0.906) 5.095 6.506 ( -2.199 0.000 0.272) 2.216 6.514 ( -2.500 0.000 0.308) 2.519 6.666 ( 4.536 0.000 2.870) 5.367 6.714 ( 4.382 0.000 -2.464) 5.027 6.743 ( -2.708 0.000 2.695) 3.820 6.778 ( -1.571 0.000 -1.708) 2.321 6.816 ( 3.359 0.000 5.054) 6.069 6.893 ( -3.554 0.000 5.128) 6.240 6.923 ( 3.598 0.000 -4.867) 6.053 7.002 ( -3.160 0.000 -4.933) 5.859 7.656 ( 1.660 0.000 1.201) 2.049 7.664 ( 1.931 0.000 -0.305) 1.955 7.698 ( -2.263 0.000 1.475) 2.701 7.723 ( -3.260 0.000 -1.055) 3.427 7.874 ( 4.631 0.000 6.160) 7.707 7.956 ( 6.823 0.000 -0.615) 6.851 7.970 ( -3.706 0.000 6.198) 7.221 8.043 ( -0.033 0.000 -0.258) 0.260 8.097 ( 4.670 0.000 -0.148) 4.672 8.112 ( 2.614 0.000 -2.327) 3.500 8.148 ( -0.435 0.000 -1.898) 1.947 8.165 ( -1.397 0.000 -2.198) 2.604 8.266 ( 1.522 0.000 -0.077) 1.524 8.290 ( 6.808 0.000 -3.435) 7.625 8.337 ( -5.981 0.000 5.468) 8.104 8.459 ( -8.458 0.000 -6.364) 10.585 8.817 ( 6.617 0.000 8.075) 10.440 8.956 ( -3.950 0.000 4.760) 6.186 8.962 ( 6.921 0.000 1.107) 7.009 8.991 ( 2.867 0.000 1.621) 3.293 9.018 ( 5.510 0.000 -11.268) 12.543 9.096 ( -4.918 0.000 1.317) 5.091 9.101 ( -5.474 0.000 -2.402) 5.977 9.140 ( -4.526 0.000 -6.969) 8.310 11.973 ( 3.320 0.000 1.077) 3.491 11.994 ( 4.137 0.000 -1.183) 4.303 12.056 ( -2.870 0.000 2.136) 3.577 12.093 ( -4.627 0.000 -1.745) 4.945 12.167 ( 0.911 0.000 2.571) 2.727 12.182 ( 0.826 0.000 1.338) 1.573 12.205 ( -1.069 0.000 -1.472) 1.820 12.222 ( -2.092 0.000 -0.886) 2.271 12.363 ( -0.141 0.000 -0.739) 0.753 12.388 ( -2.193 0.000 4.129) 4.675 12.405 ( 4.825 0.000 -3.896) 6.201 12.469 ( 1.285 0.000 6.699) 6.821 12.571 ( -2.106 0.000 -4.870) 5.306 12.615 ( 3.921 0.000 -6.151) 7.295 12.625 ( -5.421 0.000 -2.263) 5.874 12.712 ( -4.658 0.000 -5.259) 7.025 13.191 ( 1.887 0.000 3.779) 4.224 13.232 ( -1.964 0.000 2.705) 3.343 13.257 ( 1.269 0.000 -2.515) 2.817 13.275 ( 3.793 0.000 2.169) 4.370 13.286 ( -1.155 0.000 -2.381) 2.646 13.325 ( 3.587 0.000 -2.755) 4.523 13.364 ( -3.991 0.000 2.784) 4.866 13.423 ( -4.895 0.000 -2.958) 5.720 13.507 ( 0.892 0.000 3.158) 3.281 13.521 ( -0.190 0.000 5.795) 5.798 13.550 ( 2.032 0.000 -0.173) 2.039 13.567 ( 0.485 0.000 2.254) 2.306 13.731 ( 3.882 0.000 -1.300) 4.094 13.740 ( 6.035 0.000 -0.823) 6.091 13.798 ( -2.215 0.000 3.026) 3.750 13.849 ( -4.177 0.000 -1.104) 4.320 14.356 ( 3.976 0.000 3.588) 5.355 14.371 ( 2.882 0.000 3.329) 4.403 14.418 ( -0.984 0.000 4.573) 4.677 14.438 ( -3.199 0.000 3.891) 5.037 14.667 ( 2.024 0.000 -1.141) 2.324 14.678 ( 2.489 0.000 -2.530) 3.549 14.705 ( -1.272 0.000 -3.388) 3.619 14.724 ( -1.621 0.000 -4.771) 5.039 21.866 ( 4.015 0.000 4.602) 6.107 21.901 ( 3.463 0.000 2.978) 4.567 21.931 ( -2.390 0.000 3.631) 4.347 21.944 ( -1.817 0.000 2.377) 2.992 22.066 ( 6.885 0.000 0.717) 6.922 22.165 ( 5.096 0.000 -6.759) 8.465 22.261 ( -8.647 0.000 -0.856) 8.690 22.314 ( -7.058 0.000 -6.301) 9.461 22.620 ( 0.325 0.000 2.709) 2.729 22.676 ( -4.267 0.000 2.952) 5.189 22.688 ( 1.110 0.000 -3.932) 4.086 22.733 ( -2.698 0.000 -2.580) 3.733 23.063 ( 1.159 0.000 0.343) 1.208 23.067 ( 2.055 0.000 -0.025) 2.055 23.100 ( -2.772 0.000 3.460) 4.434 23.110 ( -2.057 0.000 1.860) 2.773 23.718 ( 11.527 0.000 7.802) 13.919 23.912 ( 7.357 0.000 -10.900) 13.150 23.959 ( -10.317 0.000 4.873) 11.410 24.058 ( -5.394 0.000 -5.098) 7.422 24.526 ( 4.191 0.000 4.471) 6.128 24.626 ( -4.001 0.000 6.730) 7.830 24.649 ( 5.593 0.000 -7.773) 9.576 24.768 ( -4.607 0.000 -7.420) 8.734 25.649 ( 2.491 0.000 0.685) 2.583 25.653 ( 3.469 0.000 0.265) 3.479 25.700 ( -1.962 0.000 2.303) 3.025 25.734 ( -3.719 0.000 -0.968) 3.843 25.780 ( 0.657 0.000 3.459) 3.521 25.820 ( -4.068 0.000 4.306) 5.924 25.842 ( 1.748 0.000 -2.660) 3.183 25.897 ( -3.572 0.000 -3.342) 4.892 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.000 30.212 12.091) 32.542 1.344 ( 0.000 10.093 24.059) 26.090 1.524 ( 0.000 20.758 -11.706) 23.831 1.633 ( 0.000 6.140 12.752) 14.153 1.821 ( 0.000 2.968 -5.998) 6.692 1.968 ( 0.000 1.599 -8.942) 9.084 1.971 ( 0.000 -10.951 14.728) 18.353 2.136 ( 0.000 -7.251 4.389) 8.476 2.208 ( 0.000 -1.277 3.863) 4.068 2.237 ( 0.000 -1.488 16.011) 16.080 2.272 ( 0.000 4.836 -2.641) 5.510 2.301 ( 0.000 -5.257 0.646) 5.296 2.323 ( 0.000 5.736 -3.965) 6.973 2.359 ( 0.000 1.252 -2.382) 2.691 2.427 ( 0.000 -9.081 -4.652) 10.203 2.433 ( 0.000 4.885 -10.162) 11.275 2.509 ( 0.000 -2.219 14.932) 15.096 2.577 ( 0.000 -8.798 1.407) 8.910 2.702 ( 0.000 0.767 -5.887) 5.937 2.753 ( 0.000 0.402 -0.621) 0.740 2.774 ( 0.000 1.424 -3.250) 3.548 2.821 ( 0.000 -3.112 -1.020) 3.275 2.872 ( 0.000 -6.937 -6.556) 9.545 2.975 ( 0.000 -3.058 -13.475) 13.818 3.219 ( 0.000 1.744 7.847) 8.039 3.261 ( 0.000 3.123 3.237) 4.498 3.289 ( 0.000 0.649 -0.195) 0.678 3.324 ( 0.000 -1.660 -0.257) 1.680 3.390 ( 0.000 0.783 2.251) 2.383 3.464 ( 0.000 3.597 -1.968) 4.100 3.466 ( 0.000 1.012 3.381) 3.529 3.496 ( 0.000 5.892 2.761) 6.506 3.535 ( 0.000 -0.032 1.784) 1.785 3.571 ( 0.000 6.201 4.661) 7.757 3.584 ( 0.000 1.537 -0.056) 1.538 3.637 ( 0.000 -6.556 1.257) 6.675 3.704 ( 0.000 -4.811 0.144) 4.813 3.715 ( 0.000 -1.478 -1.664) 2.226 3.728 ( 0.000 -2.702 -9.289) 9.675 3.805 ( 0.000 2.772 -10.591) 10.948 3.835 ( 0.000 -4.353 8.202) 9.286 3.894 ( 0.000 -4.300 0.218) 4.305 3.952 ( 0.000 -10.249 -4.687) 11.269 4.016 ( 0.000 -4.973 -8.249) 9.632 4.049 ( 0.000 2.130 0.959) 2.336 4.113 ( 0.000 -1.768 -4.738) 5.057 4.199 ( 0.000 -5.097 3.946) 6.446 4.210 ( 0.000 4.928 3.714) 6.171 4.255 ( 0.000 4.032 -0.706) 4.093 4.285 ( 0.000 3.076 2.405) 3.904 4.301 ( 0.000 -3.191 -5.476) 6.338 4.381 ( 0.000 5.041 -5.370) 7.365 4.438 ( 0.000 -3.867 2.441) 4.573 4.475 ( 0.000 -3.364 -1.246) 3.588 4.490 ( 0.000 -0.074 0.405) 0.412 4.514 ( 0.000 0.067 -1.666) 1.667 4.678 ( 0.000 2.452 2.338) 3.388 4.685 ( 0.000 4.610 3.612) 5.856 4.749 ( 0.000 -0.461 -3.659) 3.688 4.750 ( 0.000 2.587 -1.781) 3.141 4.839 ( 0.000 -0.711 0.931) 1.172 4.850 ( 0.000 -3.984 0.514) 4.017 4.883 ( 0.000 -3.613 -2.689) 4.504 4.886 ( 0.000 -1.638 -1.705) 2.364 4.984 ( 0.000 -0.078 0.574) 0.579 5.046 ( 0.000 -1.673 -3.657) 4.022 5.094 ( 0.000 -1.350 -0.280) 1.379 5.108 ( 0.000 -0.848 -1.572) 1.786 5.398 ( 0.000 4.523 3.590) 5.775 5.433 ( 0.000 2.763 1.913) 3.361 5.459 ( 0.000 5.228 -0.462) 5.248 5.484 ( 0.000 6.819 -4.648) 8.252 5.584 ( 0.000 -2.480 3.527) 4.312 5.612 ( 0.000 -2.516 1.004) 2.709 5.697 ( 0.000 -4.827 3.238) 5.812 5.748 ( 0.000 -2.936 -1.451) 3.275 5.805 ( 0.000 4.265 4.203) 5.988 5.886 ( 0.000 4.239 -3.402) 5.435 5.983 ( 0.000 -2.114 4.949) 5.382 6.064 ( 0.000 -0.578 4.403) 4.441 6.093 ( 0.000 -0.513 -4.123) 4.154 6.094 ( 0.000 3.143 5.204) 6.079 6.125 ( 0.000 5.159 2.059) 5.555 6.159 ( 0.000 -0.317 -4.011) 4.023 6.178 ( 0.000 -0.457 1.802) 1.859 6.216 ( 0.000 1.316 -1.334) 1.873 6.445 ( 0.000 -6.967 3.350) 7.731 6.502 ( 0.000 -5.983 -1.937) 6.289 6.537 ( 0.000 3.328 0.757) 3.413 6.622 ( 0.000 7.999 -7.134) 10.718 6.696 ( 0.000 -3.448 6.625) 7.468 6.836 ( 0.000 -2.725 -6.272) 6.839 6.851 ( 0.000 2.847 1.640) 3.286 6.905 ( 0.000 6.189 -3.883) 7.307 6.956 ( 0.000 -0.268 4.808) 4.816 7.043 ( 0.000 1.574 -4.529) 4.795 7.587 ( 0.000 0.847 4.649) 4.726 7.656 ( 0.000 -1.724 4.079) 4.428 7.678 ( 0.000 1.139 -4.327) 4.475 7.739 ( 0.000 0.123 -3.052) 3.054 7.847 ( 0.000 0.890 1.556) 1.793 7.882 ( 0.000 1.593 -1.785) 2.392 7.910 ( 0.000 -0.539 0.972) 1.112 7.934 ( 0.000 -0.097 -1.225) 1.229 8.057 ( 0.000 1.201 3.254) 3.469 8.083 ( 0.000 2.902 0.580) 2.960 8.129 ( 0.000 2.850 2.659) 3.897 8.161 ( 0.000 -1.066 1.375) 1.740 8.195 ( 0.000 -1.113 -2.265) 2.523 8.212 ( 0.000 2.592 -5.064) 5.689 8.396 ( 0.000 -8.084 7.474) 11.010 8.518 ( 0.000 -7.337 -3.734) 8.232 8.679 ( 0.000 1.064 6.190) 6.281 8.783 ( 0.000 -4.824 0.605) 4.861 8.829 ( 0.000 -0.152 -3.514) 3.517 8.838 ( 0.000 -0.100 -9.231) 9.231 9.148 ( 0.000 1.676 2.755) 3.225 9.201 ( 0.000 0.566 -2.303) 2.371 9.222 ( 0.000 -0.562 1.754) 1.841 9.248 ( 0.000 -1.447 -0.772) 1.640 11.903 ( 0.000 0.846 0.614) 1.045 11.934 ( 0.000 1.115 -2.529) 2.764 12.008 ( 0.000 -2.167 1.522) 2.648 12.054 ( 0.000 -2.833 -2.904) 4.057 12.184 ( 0.000 0.298 3.770) 3.782 12.241 ( 0.000 1.591 0.443) 1.651 12.295 ( 0.000 -4.978 7.143) 8.707 12.338 ( 0.000 4.620 0.244) 4.626 12.353 ( 0.000 -3.199 2.102) 3.827 12.402 ( 0.000 6.811 -4.459) 8.140 12.441 ( 0.000 2.569 -2.014) 3.264 12.471 ( 0.000 3.371 -5.145) 6.151 12.587 ( 0.000 -2.793 0.658) 2.869 12.623 ( 0.000 -3.613 2.293) 4.279 12.711 ( 0.000 -4.898 -3.797) 6.197 12.788 ( 0.000 -5.585 -5.654) 7.948 13.159 ( 0.000 3.792 4.063) 5.558 13.199 ( 0.000 1.096 4.264) 4.403 13.207 ( 0.000 2.456 0.402) 2.489 13.271 ( 0.000 0.692 -2.408) 2.505 13.307 ( 0.000 -0.376 0.579) 0.690 13.328 ( 0.000 -1.049 -0.734) 1.280 13.418 ( 0.000 1.634 1.526) 2.236 13.428 ( 0.000 -3.260 4.832) 5.829 13.476 ( 0.000 -3.694 0.619) 3.746 13.485 ( 0.000 5.515 -5.223) 7.596 13.511 ( 0.000 -0.097 5.896) 5.897 13.639 ( 0.000 0.231 -5.614) 5.618 13.649 ( 0.000 5.829 0.078) 5.830 13.674 ( 0.000 5.270 -2.231) 5.723 13.802 ( 0.000 -2.057 6.405) 6.728 13.889 ( 0.000 -3.589 -2.308) 4.267 14.269 ( 0.000 -0.146 2.117) 2.122 14.304 ( 0.000 -1.344 5.818) 5.971 14.335 ( 0.000 0.152 -4.082) 4.084 14.409 ( 0.000 -2.837 -4.170) 5.044 14.619 ( 0.000 -0.293 5.020) 5.028 14.624 ( 0.000 -0.450 6.514) 6.530 14.711 ( 0.000 -0.249 -3.911) 3.919 14.736 ( 0.000 -0.906 -4.478) 4.569 21.760 ( 0.000 4.104 -0.079) 4.104 21.782 ( 0.000 4.955 -2.174) 5.411 21.987 ( 0.000 -2.431 2.807) 3.714 22.003 ( 0.000 0.912 0.970) 1.331 22.072 ( 0.000 2.818 0.785) 2.925 22.143 ( 0.000 -5.847 -6.271) 8.574 22.246 ( 0.000 -5.837 5.868) 8.277 22.346 ( 0.000 -3.238 -3.767) 4.967 22.713 ( 0.000 3.264 1.565) 3.620 22.762 ( 0.000 5.564 -2.921) 6.284 22.897 ( 0.000 3.853 7.078) 8.058 23.039 ( 0.000 4.737 -6.888) 8.359 23.088 ( 0.000 10.995 5.240) 12.180 23.108 ( 0.000 -2.476 8.597) 8.946 23.180 ( 0.000 7.329 -0.740) 7.366 23.241 ( 0.000 -5.092 -4.187) 6.592 23.369 ( 0.000 7.802 11.612) 13.990 23.698 ( 0.000 -1.422 -17.509) 17.567 23.999 ( 0.000 -7.647 -1.387) 7.772 24.007 ( 0.000 -9.213 -2.410) 9.523 24.533 ( 0.000 -2.120 2.623) 3.373 24.590 ( 0.000 -3.313 -2.610) 4.218 24.597 ( 0.000 -3.040 6.492) 7.168 24.705 ( 0.000 -4.516 -3.772) 5.885 25.632 ( 0.000 3.086 0.546) 3.134 25.643 ( 0.000 4.269 -0.500) 4.299 25.741 ( 0.000 -1.327 1.989) 2.391 25.767 ( 0.000 1.702 4.599) 4.904 25.773 ( 0.000 -1.560 -1.094) 1.905 25.862 ( 0.000 2.831 -4.771) 5.548 25.931 ( 0.000 -6.190 6.301) 8.833 26.049 ( 0.000 -3.789 -5.762) 6.897 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 7.415 22.103 13.887) 27.136 1.544 ( 12.610 8.837 19.933) 25.188 1.594 ( 6.778 17.381 -12.073) 22.222 1.706 ( 5.949 3.578 17.248) 18.592 1.887 ( 5.254 2.871 -1.693) 6.222 1.967 ( 1.082 0.873 -7.813) 7.936 2.017 ( 1.028 -5.119 3.467) 6.267 2.117 ( -4.677 -0.411 -4.481) 6.490 2.151 ( -3.636 -4.706 1.788) 6.210 2.228 ( -3.182 -4.701 -0.377) 5.689 2.258 ( 0.882 0.088 2.248) 2.417 2.306 ( -0.523 -2.117 -3.745) 4.333 2.354 ( 0.363 2.018 -0.893) 2.237 2.360 ( -0.700 -0.310 -3.763) 3.840 2.395 ( 2.418 3.057 1.440) 4.155 2.486 ( 0.725 2.579 -4.706) 5.415 2.576 ( 8.402 2.240 17.541) 19.578 2.600 ( 1.233 -8.208 3.572) 9.036 2.694 ( 1.294 0.650 -4.146) 4.392 2.773 ( 1.396 0.775 -0.602) 1.706 2.800 ( -0.404 -1.258 -0.863) 1.578 2.846 ( 4.369 -2.489 -5.420) 7.393 2.937 ( 6.729 -2.382 -1.001) 7.208 3.045 ( 6.956 -3.716 -1.562) 8.039 3.146 ( -2.726 -0.354 4.112) 4.946 3.268 ( -4.453 -0.551 -0.529) 4.518 3.272 ( -0.099 0.692 -1.245) 1.428 3.304 ( 0.685 -3.706 -0.784) 3.850 3.408 ( -0.282 3.970 4.574) 6.063 3.424 ( -1.699 3.107 2.667) 4.433 3.494 ( 0.013 2.708 4.685) 5.412 3.524 ( 1.639 2.712 2.424) 3.989 3.539 ( -1.111 -1.370 0.235) 1.780 3.602 ( 5.683 3.796 2.632) 7.324 3.619 ( -1.262 1.815 -1.948) 2.946 3.636 ( 4.240 1.384 -1.868) 4.836 3.717 ( 1.585 -4.330 2.314) 5.159 3.754 ( 6.104 -2.292 -3.798) 7.545 3.766 ( 2.374 -4.056 -3.920) 6.119 3.849 ( 0.642 -4.113 0.442) 4.186 3.869 ( 3.966 -2.476 -7.952) 9.225 3.917 ( -1.734 -4.557 -4.896) 6.910 3.921 ( 2.130 -3.772 -0.487) 4.359 4.015 ( 0.865 -6.968 -3.654) 7.915 4.070 ( 1.215 2.698 -1.723) 3.425 4.094 ( -1.279 0.105 -2.678) 2.970 4.217 ( 0.612 3.057 4.035) 5.099 4.245 ( 3.858 -4.696 2.611) 6.615 4.280 ( -0.562 5.049 3.317) 6.067 4.286 ( 2.678 0.854 -1.674) 3.272 4.314 ( 1.792 -3.031 -2.916) 4.572 4.364 ( -1.415 2.708 -3.554) 4.687 4.423 ( -2.984 -0.789 1.314) 3.355 4.457 ( -1.271 -2.232 -1.765) 3.117 4.519 ( -1.576 1.459 -2.381) 3.207 4.535 ( 0.980 -0.120 -2.388) 2.584 4.638 ( -5.261 2.637 3.525) 6.860 4.688 ( -5.053 3.211 1.103) 6.087 4.696 ( -1.301 2.151 -0.263) 2.528 4.726 ( -2.614 0.113 -1.287) 2.916 4.742 ( -6.576 0.600 -1.926) 6.878 4.766 ( -5.436 -1.692 -2.058) 6.054 4.864 ( -3.692 -2.326 0.249) 4.370 4.876 ( -2.507 -2.049 0.531) 3.282 4.916 ( -1.955 -5.754 -2.721) 6.658 4.928 ( -5.226 -0.197 -1.917) 5.570 4.976 ( -6.008 -1.695 2.980) 6.917 5.060 ( -2.843 -0.844 -4.693) 5.552 5.248 ( -13.140 2.132 5.349) 14.346 5.298 ( -10.323 1.970 4.210) 11.321 5.360 ( -6.721 5.873 -3.325) 9.525 5.414 ( -8.948 1.166 -5.777) 10.714 5.533 ( -0.635 0.650 2.148) 2.332 5.565 ( 0.877 0.757 -0.844) 1.433 5.690 ( -1.753 -2.987 2.092) 4.046 5.730 ( -3.481 -0.011 -1.427) 3.762 5.861 ( 1.261 0.625 0.819) 1.628 5.879 ( -3.101 2.948 -0.866) 4.365 5.978 ( -3.550 1.170 5.038) 6.273 6.023 ( -1.879 -1.328 2.308) 3.259 6.095 ( 0.690 -1.231 2.983) 3.300 6.124 ( -0.101 0.380 -1.670) 1.716 6.168 ( 4.810 -0.698 5.136) 7.071 6.218 ( 2.676 5.341 -0.196) 5.977 6.223 ( 4.630 0.121 -0.624) 4.673 6.276 ( 6.330 -1.972 -3.545) 7.518 6.455 ( 0.681 -5.685 4.144) 7.068 6.527 ( 1.417 -4.861 -2.182) 5.514 6.600 ( 5.481 2.782 0.282) 6.153 6.658 ( 2.783 6.853 -4.872) 8.857 6.719 ( 2.403 -1.309 5.124) 5.809 6.809 ( -0.497 -0.439 -2.194) 2.292 6.871 ( -0.518 4.776 1.606) 5.065 6.898 ( 2.031 1.900 -1.848) 3.340 6.975 ( -0.846 2.011 1.905) 2.896 7.048 ( 0.138 0.683 -4.704) 4.755 7.623 ( 3.019 0.770 4.137) 5.179 7.657 ( 0.745 0.616 1.207) 1.546 7.723 ( 3.278 -0.968 -1.650) 3.795 7.736 ( 0.185 0.161 -1.654) 1.672 7.843 ( -0.648 1.581 1.885) 2.544 7.872 ( -1.218 1.884 -0.785) 2.377 7.950 ( 1.802 -1.872 1.486) 2.993 7.976 ( 3.316 -0.960 -1.088) 3.620 8.061 ( 0.490 0.957 2.281) 2.521 8.084 ( 1.401 2.526 0.264) 2.900 8.140 ( 1.659 1.210 -0.061) 2.054 8.152 ( -0.183 -0.227 -1.230) 1.264 8.212 ( 1.401 -0.075 -0.047) 1.404 8.239 ( 1.585 0.846 -2.685) 3.231 8.356 ( -3.578 -7.658 7.880) 11.556 8.509 ( -2.583 -7.684 -6.416) 10.338 8.724 ( 4.055 1.427 6.360) 7.676 8.809 ( 3.921 -2.155 3.115) 5.452 8.874 ( 4.199 0.074 -4.327) 6.030 8.894 ( 4.597 -0.764 -9.081) 10.207 9.103 ( -4.135 1.709 3.662) 5.782 9.180 ( -3.166 -0.309 -1.378) 3.467 9.191 ( -2.049 -0.322 -1.803) 2.748 9.206 ( -3.627 -0.860 -0.668) 3.787 11.928 ( 2.320 0.984 0.375) 2.548 11.948 ( 1.543 1.397 -1.716) 2.698 12.030 ( 2.220 -1.633 2.384) 3.644 12.087 ( 2.867 -3.073 -2.740) 5.017 12.181 ( -0.135 0.739 3.889) 3.961 12.228 ( -1.767 1.637 2.125) 3.212 12.290 ( -2.157 0.547 0.162) 2.231 12.314 ( -1.199 0.825 1.156) 1.858 12.341 ( -3.398 2.469 -0.655) 4.251 12.361 ( -0.646 -0.471 0.385) 0.888 12.418 ( -1.528 1.383 0.121) 2.065 12.458 ( 0.104 2.415 -3.631) 4.362 12.557 ( -2.249 -2.597 -1.504) 3.750 12.599 ( -2.439 -2.635 0.194) 3.596 12.662 ( -3.874 -5.269 -3.628) 7.479 12.748 ( -3.179 -5.390 -5.690) 8.458 13.179 ( 1.439 2.754 4.037) 5.094 13.214 ( 1.610 2.503 1.238) 3.223 13.250 ( 2.407 0.658 2.927) 3.846 13.289 ( 1.230 1.734 -1.342) 2.514 13.307 ( 0.009 1.448 0.809) 1.659 13.333 ( 0.476 0.696 -0.401) 0.934 13.404 ( 0.348 0.336 1.881) 1.943 13.441 ( -0.697 0.806 -2.662) 2.867 13.472 ( 1.554 -2.652 6.185) 6.907 13.531 ( 2.056 -0.890 0.760) 2.365 13.547 ( 1.876 0.408 -0.311) 1.945 13.616 ( -0.981 1.704 -2.635) 3.288 13.644 ( -0.294 4.556 -0.013) 4.566 13.680 ( 1.342 2.881 -3.413) 4.663 13.795 ( -0.704 -2.316 5.269) 5.798 13.868 ( -1.932 -3.623 -1.820) 4.491 14.294 ( 2.452 0.466 2.748) 3.712 14.322 ( 1.978 0.072 3.245) 3.802 14.382 ( 2.877 -0.892 0.302) 3.027 14.435 ( 1.409 -2.469 -1.357) 3.150 14.626 ( 0.745 -0.357 3.819) 3.908 14.631 ( 0.962 -0.428 3.430) 3.588 14.712 ( -0.049 -0.282 -4.023) 4.034 14.734 ( -0.350 -0.837 -4.705) 4.791 21.807 ( 3.556 3.018 1.261) 4.832 21.831 ( 4.810 4.377 -0.713) 6.543 21.984 ( -0.131 -1.043 2.381) 2.603 21.991 ( -1.006 0.809 0.647) 1.444 22.038 ( -2.524 1.854 3.007) 4.341 22.126 ( -0.147 -0.721 -4.669) 4.726 22.275 ( 0.979 -7.677 0.368) 7.748 22.334 ( -1.709 -3.853 -3.743) 5.637 22.702 ( -0.638 5.163 2.020) 5.581 22.756 ( -0.223 6.210 -3.080) 6.935 22.879 ( -2.379 5.839 5.659) 8.472 22.957 ( -6.865 10.103 -0.691) 12.234 23.039 ( -3.249 0.963 1.878) 3.875 23.060 ( -0.770 -1.777 -1.976) 2.766 23.158 ( -2.922 -0.833 5.483) 6.268 23.187 ( -2.919 2.119 -0.053) 3.607 23.524 ( 9.920 4.985 6.807) 13.023 23.756 ( 5.080 -1.031 -14.107) 15.029 24.017 ( -0.100 -7.760 -0.132) 7.761 24.031 ( 1.652 -6.861 -1.577) 7.231 24.482 ( -2.797 -1.329 0.988) 3.251 24.520 ( -3.529 -3.383 -2.638) 5.555 24.595 ( -1.410 -5.304 6.344) 8.388 24.706 ( -1.421 -7.555 -4.395) 8.855 25.649 ( 1.542 3.074 0.764) 3.523 25.663 ( 1.813 4.224 -0.540) 4.629 25.739 ( -0.144 0.076 2.759) 2.764 25.768 ( 0.047 0.748 3.499) 3.579 25.785 ( 1.106 -1.101 -1.346) 2.061 25.834 ( -2.428 1.330 -0.696) 2.855 25.902 ( -2.370 -2.367 2.217) 4.018 25.987 ( -4.777 -1.790 -4.650) 6.903 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 12.568 13.616 10.709) 21.402 1.752 ( 5.062 3.077 8.713) 10.537 1.793 ( 8.798 8.778 -6.853) 14.192 1.832 ( -2.640 1.932 12.846) 13.256 1.905 ( 7.096 5.999 11.296) 14.626 1.953 ( -6.585 0.314 -1.139) 6.690 2.004 ( -2.284 6.193 -0.688) 6.636 2.045 ( 0.271 -0.789 -4.931) 5.001 2.113 ( -1.690 -4.473 -2.136) 5.237 2.139 ( -0.331 -2.660 -2.555) 3.703 2.234 ( -5.179 2.621 -1.720) 6.053 2.277 ( -5.483 3.364 -2.631) 6.950 2.326 ( 3.531 -1.118 -0.274) 3.714 2.393 ( 0.629 2.943 -5.674) 6.423 2.406 ( 0.911 -3.032 -2.079) 3.788 2.471 ( -1.548 3.771 -4.709) 6.228 2.622 ( 2.417 -3.413 2.730) 4.994 2.680 ( 0.744 1.437 0.291) 1.644 2.719 ( -3.061 0.164 2.912) 4.228 2.731 ( -2.766 2.680 -0.048) 3.852 2.915 ( 9.797 -4.333 2.491) 10.998 3.022 ( 6.488 -0.987 -2.199) 6.921 3.045 ( 1.437 -3.732 -1.418) 4.243 3.125 ( -7.932 -4.801 -2.337) 9.562 3.179 ( 7.755 -0.243 10.705) 13.221 3.291 ( 8.752 -2.694 3.851) 9.934 3.302 ( 3.119 0.459 -0.123) 3.155 3.333 ( 3.181 -1.370 0.552) 3.507 3.372 ( 0.897 -2.538 -0.426) 2.725 3.402 ( -2.300 -0.677 1.761) 2.975 3.492 ( -3.409 -1.513 2.796) 4.662 3.540 ( -4.263 3.364 2.645) 6.040 3.597 ( 8.798 -1.046 2.879) 9.316 3.623 ( 3.388 -0.985 0.488) 3.562 3.674 ( 3.223 2.461 1.460) 4.310 3.690 ( 0.811 -1.384 0.060) 1.605 3.754 ( 2.350 1.162 -1.703) 3.126 3.814 ( 0.385 -2.212 -2.027) 3.025 3.840 ( -1.649 -2.019 -4.686) 5.362 3.847 ( -2.434 -2.332 -0.976) 3.509 3.895 ( 5.560 -3.573 3.089) 7.296 3.977 ( 6.533 -0.907 -3.093) 7.285 4.051 ( 0.551 0.134 1.756) 1.845 4.062 ( 7.987 -0.571 -1.807) 8.209 4.099 ( 0.411 2.567 -0.048) 2.600 4.133 ( 4.989 4.833 -2.478) 7.375 4.212 ( -5.769 1.557 1.002) 6.059 4.228 ( -2.222 0.683 2.065) 3.110 4.244 ( -5.450 2.292 -0.905) 5.981 4.293 ( -5.264 2.507 0.732) 5.876 4.322 ( -2.349 -1.514 -3.641) 4.590 4.341 ( -5.522 1.436 -1.595) 5.925 4.369 ( 2.267 0.654 -0.788) 2.488 4.395 ( -1.807 -0.697 -3.165) 3.710 4.417 ( 2.361 -3.078 -1.468) 4.148 4.490 ( -1.033 -2.889 -3.554) 4.695 4.520 ( -5.537 0.197 1.725) 5.803 4.547 ( -5.443 -1.619 -2.099) 6.054 4.576 ( -7.437 -0.624 0.902) 7.517 4.608 ( -7.710 0.272 -2.846) 8.223 4.709 ( 1.329 2.451 1.522) 3.177 4.764 ( 3.906 2.176 -3.034) 5.403 4.781 ( -3.466 1.603 3.038) 4.880 4.823 ( 0.202 3.606 1.120) 3.781 4.842 ( -0.792 -1.614 -0.623) 1.903 4.912 ( -2.622 -3.828 0.025) 4.640 4.944 ( -3.146 2.427 -1.892) 4.401 4.984 ( -0.703 -3.428 0.095) 3.501 5.096 ( 0.609 -5.102 1.224) 5.282 5.155 ( -4.973 -1.758 -6.393) 8.288 5.169 ( -5.835 -4.472 -2.692) 7.829 5.243 ( -5.482 -0.153 -5.606) 7.842 5.564 ( 2.833 3.601 1.670) 4.877 5.600 ( 1.991 3.479 -1.911) 4.441 5.634 ( -3.186 3.613 0.204) 4.822 5.656 ( -2.531 3.085 -1.890) 4.415 5.791 ( -2.336 -2.116 3.668) 4.836 5.845 ( -4.114 -3.463 3.434) 6.381 5.867 ( -1.217 -4.134 -1.003) 4.425 5.943 ( -5.416 -5.538 -3.491) 8.497 6.145 ( 3.693 2.658 3.877) 5.978 6.165 ( 2.481 3.793 2.367) 5.114 6.216 ( -0.042 3.689 1.884) 4.142 6.235 ( -1.275 5.450 0.186) 5.600 6.354 ( 6.020 -3.522 2.393) 7.373 6.401 ( 4.396 -2.964 0.278) 5.309 6.453 ( -0.711 -3.884 1.213) 4.130 6.509 ( -3.000 -2.569 -2.335) 4.588 6.727 ( 5.374 3.097 0.520) 6.224 6.737 ( 4.045 2.428 0.255) 4.725 6.771 ( 1.368 1.467 1.667) 2.608 6.803 ( -1.187 1.688 -0.916) 2.258 6.880 ( 0.799 4.175 3.337) 5.404 6.919 ( -2.499 2.626 3.866) 5.300 6.943 ( 1.984 1.733 -3.006) 3.997 7.016 ( -3.270 0.725 -4.548) 5.648 7.685 ( 2.503 2.192 1.747) 3.758 7.692 ( 2.473 2.139 0.629) 3.330 7.732 ( -1.375 2.439 1.050) 2.990 7.750 ( -2.048 2.060 -0.492) 2.946 7.846 ( 2.173 -1.448 4.537) 5.235 7.891 ( 3.112 -3.587 1.546) 4.994 7.935 ( -1.600 -3.284 3.139) 4.817 7.996 ( -2.040 -4.118 -1.792) 4.933 8.115 ( 3.580 1.340 1.437) 4.084 8.138 ( 2.493 1.720 -0.705) 3.110 8.157 ( -0.119 0.842 -0.736) 1.124 8.173 ( -0.088 0.411 -1.454) 1.514 8.260 ( 0.222 -0.513 -0.859) 1.024 8.266 ( 3.877 -1.817 -1.240) 4.457 8.279 ( -1.380 -3.737 2.534) 4.721 8.402 ( -6.596 -4.718 -6.861) 10.623 8.840 ( 6.632 1.842 6.693) 9.601 8.936 ( 6.880 -1.786 2.583) 7.563 8.977 ( -1.158 1.378 1.646) 2.439 8.996 ( 0.607 0.506 1.166) 1.408 9.009 ( 5.603 -0.522 -8.963) 10.583 9.078 ( -5.787 -1.038 0.156) 5.881 9.111 ( -5.079 0.155 -1.251) 5.233 9.126 ( -4.502 -0.936 -6.451) 7.922 11.995 ( 3.940 2.011 0.920) 4.518 12.013 ( 4.676 1.833 -0.790) 5.084 12.072 ( -0.893 1.272 2.882) 3.275 12.123 ( -3.013 1.000 -1.632) 3.570 12.172 ( 0.650 0.156 3.753) 3.812 12.177 ( 0.238 -0.379 2.428) 2.468 12.216 ( -2.292 1.787 -0.615) 2.971 12.253 ( -3.857 1.629 -0.240) 4.194 12.336 ( 1.428 -0.901 0.135) 1.694 12.360 ( -0.013 -1.232 1.137) 1.677 12.408 ( 1.640 -0.893 -4.020) 4.433 12.476 ( 1.214 0.746 2.294) 2.701 12.503 ( -4.091 -4.717 -7.260) 9.576 12.542 ( -2.521 -3.365 3.254) 5.316 12.600 ( 0.586 -3.692 -6.773) 7.736 12.669 ( -4.141 -4.481 -6.301) 8.771 13.211 ( 1.689 2.028 3.838) 4.658 13.242 ( -0.067 1.787 2.570) 3.131 13.264 ( -0.154 1.803 0.785) 1.973 13.280 ( -0.616 0.743 0.781) 1.242 13.355 ( 2.940 2.157 0.674) 3.708 13.365 ( 2.146 3.952 -0.464) 4.521 13.405 ( -0.669 2.578 0.113) 2.666 13.419 ( -1.779 1.299 -0.990) 2.415 13.503 ( 1.336 -1.565 4.994) 5.402 13.535 ( -1.677 0.985 0.813) 2.108 13.565 ( 1.250 -0.363 -0.339) 1.345 13.590 ( -1.276 1.062 -1.785) 2.438 13.704 ( 4.031 -0.988 0.489) 4.179 13.730 ( 3.310 -0.589 -1.255) 3.589 13.768 ( -1.926 -2.139 2.550) 3.846 13.810 ( -3.498 -2.981 -0.868) 4.677 14.362 ( 3.562 0.512 4.158) 5.499 14.375 ( 2.622 0.271 4.164) 4.928 14.411 ( -0.463 -0.418 3.963) 4.012 14.429 ( -2.081 -0.747 3.573) 4.202 14.658 ( 2.150 -0.479 -1.072) 2.450 14.668 ( 2.337 -0.689 -2.206) 3.287 14.699 ( -1.330 -0.351 -3.756) 4.000 14.714 ( -1.621 -0.757 -4.786) 5.110 21.889 ( 3.678 1.861 4.707) 6.257 21.923 ( 2.433 1.284 3.477) 4.434 21.955 ( -2.648 1.717 3.572) 4.766 21.962 ( -1.768 1.295 2.895) 3.631 22.072 ( 7.069 0.959 -0.742) 7.172 22.161 ( 3.552 0.020 -6.634) 7.525 22.237 ( -5.973 -2.587 -2.952) 7.147 22.254 ( -4.539 -4.135 -4.760) 7.769 22.711 ( 1.964 7.632 2.787) 8.359 22.764 ( 0.410 7.290 -1.151) 7.392 22.796 ( -3.631 7.928 0.929) 8.769 22.833 ( -4.164 8.010 -1.539) 9.158 23.029 ( 1.674 -2.927 1.698) 3.775 23.058 ( 0.582 -2.246 -0.378) 2.351 23.090 ( -3.106 -1.291 2.453) 4.163 23.109 ( -3.529 -0.970 0.768) 3.740 23.737 ( 10.050 2.573 5.942) 11.955 23.888 ( 6.129 -1.463 -7.612) 9.882 23.935 ( -6.723 -1.904 3.233) 7.699 24.018 ( -3.815 -4.073 -4.082) 6.914 24.463 ( 1.679 -3.720 1.730) 4.433 24.529 ( 3.986 -7.983 -4.837) 10.150 24.534 ( -3.891 -6.624 4.805) 9.061 24.634 ( -4.895 -9.433 -4.990) 11.741 25.690 ( 2.031 2.838 1.739) 3.899 25.709 ( 1.625 2.808 0.857) 3.356 25.737 ( 0.307 3.454 0.917) 3.587 25.765 ( -0.737 0.729 1.303) 1.665 25.785 ( -0.915 0.868 2.607) 2.896 25.808 ( -0.395 -0.081 0.430) 0.590 25.852 ( -0.818 0.329 -1.784) 1.990 25.894 ( -3.487 -0.451 -3.909) 5.258 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.000 -13.974 16.672) 21.754 1.634 ( 0.000 13.974 16.672) 21.754 1.762 ( 0.000 -2.263 17.775) 17.919 1.762 ( 0.000 2.263 17.775) 17.919 1.923 ( 0.000 -2.002 -9.733) 9.937 1.923 ( 0.000 2.002 -9.733) 9.937 1.954 ( 0.000 -3.898 -1.794) 4.291 1.954 ( 0.000 3.898 -1.794) 4.291 2.187 ( 0.000 -0.448 2.527) 2.567 2.187 ( 0.000 0.448 2.527) 2.567 2.221 ( 0.000 -0.308 -2.322) 2.343 2.221 ( 0.000 0.308 -2.322) 2.343 2.349 ( 0.000 -5.772 0.708) 5.815 2.349 ( 0.000 5.772 0.708) 5.815 2.447 ( 0.000 -3.770 -4.045) 5.529 2.447 ( 0.000 3.770 -4.045) 5.529 2.505 ( 0.000 -0.262 9.957) 9.960 2.505 ( 0.000 0.262 9.957) 9.960 2.728 ( 0.000 -0.788 0.208) 0.815 2.728 ( 0.000 0.788 0.208) 0.815 2.794 ( 0.000 -0.449 -5.505) 5.524 2.794 ( 0.000 0.449 -5.505) 5.524 2.813 ( 0.000 -7.119 -13.544) 15.301 2.813 ( 0.000 7.119 -13.544) 15.301 3.271 ( 0.000 -1.740 5.023) 5.316 3.271 ( 0.000 1.740 5.023) 5.316 3.320 ( 0.000 -0.755 1.085) 1.322 3.320 ( 0.000 0.755 1.085) 1.322 3.443 ( 0.000 -5.756 4.949) 7.591 3.443 ( 0.000 5.756 4.949) 7.591 3.496 ( 0.000 -1.761 5.287) 5.573 3.496 ( 0.000 1.761 5.287) 5.573 3.543 ( 0.000 -3.833 -4.009) 5.547 3.543 ( 0.000 3.833 -4.009) 5.547 3.641 ( 0.000 -2.675 -7.242) 7.720 3.641 ( 0.000 2.675 -7.242) 7.720 3.665 ( 0.000 -3.342 5.793) 6.688 3.665 ( 0.000 3.342 5.793) 6.688 3.756 ( 0.000 -3.306 0.911) 3.430 3.756 ( 0.000 3.306 0.911) 3.430 3.815 ( 0.000 -1.925 -1.735) 2.592 3.815 ( 0.000 1.925 -1.735) 2.592 3.914 ( 0.000 -4.925 -9.928) 11.082 3.914 ( 0.000 4.925 -9.928) 11.082 4.092 ( 0.000 -3.037 2.303) 3.812 4.092 ( 0.000 3.037 2.303) 3.812 4.182 ( 0.000 -5.693 -6.853) 8.909 4.182 ( 0.000 5.693 -6.853) 8.909 4.319 ( 0.000 -3.324 3.243) 4.644 4.319 ( 0.000 3.324 3.243) 4.644 4.360 ( 0.000 -3.262 1.812) 3.732 4.360 ( 0.000 3.262 1.812) 3.732 4.412 ( 0.000 -1.673 -1.535) 2.270 4.412 ( 0.000 1.673 -1.535) 2.270 4.470 ( 0.000 -3.410 -5.444) 6.424 4.470 ( 0.000 3.410 -5.444) 6.424 4.730 ( 0.000 -1.125 1.202) 1.646 4.730 ( 0.000 1.125 1.202) 1.646 4.742 ( 0.000 -0.226 -0.376) 0.438 4.742 ( 0.000 0.226 -0.376) 0.438 4.843 ( 0.000 -1.991 2.485) 3.184 4.843 ( 0.000 1.991 2.485) 3.184 4.870 ( 0.000 -0.191 -0.347) 0.396 4.870 ( 0.000 0.191 -0.347) 0.396 5.040 ( 0.000 -2.660 -2.654) 3.758 5.040 ( 0.000 2.660 -2.654) 3.758 5.048 ( 0.000 -3.741 -2.771) 4.656 5.048 ( 0.000 3.741 -2.771) 4.656 5.469 ( 0.000 -0.026 5.305) 5.305 5.469 ( 0.000 0.026 5.305) 5.305 5.548 ( 0.000 -2.398 -0.634) 2.480 5.548 ( 0.000 2.398 -0.634) 2.480 5.587 ( 0.000 -3.607 2.820) 4.579 5.587 ( 0.000 3.607 2.820) 4.579 5.644 ( 0.000 -5.908 -2.407) 6.379 5.644 ( 0.000 5.908 -2.407) 6.379 5.905 ( 0.000 -4.577 3.682) 5.874 5.905 ( 0.000 4.577 3.682) 5.874 5.979 ( 0.000 -4.639 -2.837) 5.438 5.979 ( 0.000 4.639 -2.837) 5.438 6.117 ( 0.000 -1.135 3.988) 4.146 6.117 ( 0.000 1.135 3.988) 4.146 6.164 ( 0.000 -0.420 -0.757) 0.866 6.164 ( 0.000 0.420 -0.757) 0.866 6.273 ( 0.000 -7.720 3.301) 8.396 6.273 ( 0.000 7.720 3.301) 8.396 6.348 ( 0.000 -7.634 -3.406) 8.360 6.348 ( 0.000 7.634 -3.406) 8.360 6.611 ( 0.000 -3.603 5.545) 6.613 6.611 ( 0.000 3.603 5.545) 6.613 6.752 ( 0.000 -4.474 -7.215) 8.489 6.752 ( 0.000 4.474 -7.215) 8.489 6.923 ( 0.000 -2.757 4.734) 5.478 6.923 ( 0.000 2.757 4.734) 5.478 7.028 ( 0.000 -3.322 -6.280) 7.104 7.028 ( 0.000 3.322 -6.280) 7.104 7.616 ( 0.000 -1.661 5.219) 5.477 7.616 ( 0.000 1.661 5.219) 5.477 7.715 ( 0.000 -1.842 -3.996) 4.401 7.715 ( 0.000 1.842 -3.996) 4.401 7.885 ( 0.000 -1.786 1.130) 2.113 7.885 ( 0.000 1.786 1.130) 2.113 7.924 ( 0.000 -1.147 -2.576) 2.820 7.924 ( 0.000 1.147 -2.576) 2.820 8.111 ( 0.000 -3.448 5.260) 6.290 8.111 ( 0.000 3.448 5.260) 6.290 8.149 ( 0.000 -2.813 -0.236) 2.823 8.149 ( 0.000 2.813 -0.236) 2.823 8.222 ( 0.000 -5.688 3.499) 6.678 8.222 ( 0.000 5.688 3.499) 6.678 8.327 ( 0.000 -7.854 -5.386) 9.523 8.327 ( 0.000 7.854 -5.386) 9.523 8.710 ( 0.000 -1.902 4.892) 5.249 8.710 ( 0.000 1.902 4.892) 5.249 8.832 ( 0.000 -0.345 -7.006) 7.014 8.832 ( 0.000 0.345 -7.006) 7.014 9.193 ( 0.000 -2.026 1.489) 2.514 9.193 ( 0.000 2.026 1.489) 2.514 9.220 ( 0.000 -1.019 -1.012) 1.436 9.220 ( 0.000 1.019 -1.012) 1.436 11.946 ( 0.000 -2.784 0.894) 2.924 11.946 ( 0.000 2.784 0.894) 2.924 11.980 ( 0.000 -3.079 -2.509) 3.972 11.980 ( 0.000 3.079 -2.509) 3.972 12.210 ( 0.000 -2.300 5.725) 6.169 12.210 ( 0.000 2.300 5.725) 6.169 12.287 ( 0.000 -2.497 -0.306) 2.516 12.287 ( 0.000 2.497 -0.306) 2.516 12.480 ( 0.000 -6.800 4.476) 8.141 12.480 ( 0.000 6.800 4.476) 8.141 12.521 ( 0.000 -4.461 -0.307) 4.471 12.521 ( 0.000 4.461 -0.307) 4.471 12.571 ( 0.000 -6.524 -6.585) 9.269 12.571 ( 0.000 6.524 -6.585) 9.269 12.601 ( 0.000 -9.175 -6.012) 10.969 12.601 ( 0.000 9.175 -6.012) 10.969 13.221 ( 0.000 -0.024 3.951) 3.951 13.221 ( 0.000 0.024 3.951) 3.951 13.285 ( 0.000 -0.067 -2.136) 2.137 13.285 ( 0.000 0.067 -2.136) 2.137 13.321 ( 0.000 -5.143 4.773) 7.017 13.321 ( 0.000 5.143 4.773) 7.017 13.367 ( 0.000 -4.926 0.299) 4.935 13.367 ( 0.000 4.926 0.299) 4.935 13.482 ( 0.000 -2.614 4.341) 5.068 13.482 ( 0.000 2.614 4.341) 5.068 13.607 ( 0.000 -3.936 -6.641) 7.720 13.607 ( 0.000 3.936 -6.641) 7.720 13.743 ( 0.000 -2.999 2.575) 3.953 13.743 ( 0.000 2.999 2.575) 3.953 13.792 ( 0.000 -4.910 -2.060) 5.325 13.792 ( 0.000 4.910 -2.060) 5.325 14.276 ( 0.000 -0.873 4.229) 4.318 14.276 ( 0.000 0.873 4.229) 4.318 14.353 ( 0.000 -1.706 -3.162) 3.593 14.353 ( 0.000 1.706 -3.162) 3.593 14.616 ( 0.000 -0.164 5.650) 5.652 14.616 ( 0.000 0.164 5.650) 5.652 14.716 ( 0.000 -0.714 -4.104) 4.165 14.716 ( 0.000 0.714 -4.104) 4.165 21.873 ( 0.000 -5.692 1.325) 5.844 21.873 ( 0.000 5.692 1.325) 5.844 21.927 ( 0.000 -7.264 -3.857) 8.224 21.927 ( 0.000 7.264 -3.857) 8.224 22.124 ( 0.000 -4.414 4.523) 6.320 22.124 ( 0.000 4.414 4.523) 6.320 22.208 ( 0.000 -7.205 -3.534) 8.024 22.208 ( 0.000 7.205 -3.534) 8.024 22.881 ( 0.000 -7.539 3.817) 8.450 22.881 ( 0.000 7.539 3.817) 8.450 22.944 ( 0.000 -8.459 -1.667) 8.621 22.944 ( 0.000 8.459 -1.667) 8.621 23.145 ( 0.000 -3.216 7.870) 8.501 23.145 ( 0.000 3.216 7.870) 8.501 23.219 ( 0.000 -1.025 0.962) 1.406 23.219 ( 0.000 1.025 0.962) 1.406 23.717 ( 0.000 -16.555 -4.167) 17.071 23.717 ( 0.000 16.555 -4.167) 17.071 23.765 ( 0.000 -9.024 -8.459) 12.369 23.765 ( 0.000 9.024 -8.459) 12.369 24.527 ( 0.000 -2.198 5.136) 5.587 24.527 ( 0.000 2.198 5.136) 5.587 24.603 ( 0.000 -3.564 -1.836) 4.009 24.603 ( 0.000 3.564 -1.836) 4.009 25.695 ( 0.000 -2.523 1.683) 3.033 25.695 ( 0.000 2.523 1.683) 3.033 25.724 ( 0.000 -2.791 -0.930) 2.942 25.724 ( 0.000 2.791 -0.930) 2.942 25.827 ( 0.000 -3.497 5.587) 6.591 25.827 ( 0.000 3.497 5.587) 6.591 25.948 ( 0.000 -4.534 -6.230) 7.706 25.948 ( 0.000 4.534 -6.230) 7.706 ======================= Grid point 62 (26/27) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 3.540 -7.848 17.909) 19.871 1.667 ( 3.540 7.848 17.909) 19.871 1.823 ( 3.935 -9.381 10.280) 14.463 1.823 ( 3.935 9.381 10.280) 14.463 1.948 ( 1.305 -9.658 -2.208) 9.993 1.948 ( 1.305 9.658 -2.208) 9.993 2.007 ( 4.824 -2.760 -7.475) 9.315 2.007 ( 4.824 2.760 -7.475) 9.315 2.162 ( -2.704 -4.104 0.467) 4.937 2.162 ( -2.704 4.104 0.467) 4.937 2.196 ( 0.177 -3.365 -2.193) 4.021 2.196 ( 0.177 3.365 -2.193) 4.021 2.378 ( 0.205 -5.969 1.956) 6.285 2.378 ( 0.205 5.969 1.956) 6.285 2.469 ( 2.185 -5.928 -2.677) 6.861 2.469 ( 2.185 5.928 -2.677) 6.861 2.580 ( 4.138 -6.021 4.958) 8.829 2.580 ( 4.138 6.021 4.958) 8.829 2.729 ( 1.557 -2.156 -1.464) 3.036 2.729 ( 1.557 2.156 -1.464) 3.036 2.855 ( 5.625 -2.721 -1.728) 6.483 2.855 ( 5.625 2.721 -1.728) 6.483 2.885 ( 6.249 -7.378 -6.761) 11.798 2.885 ( 6.249 7.378 -6.761) 11.798 3.187 ( -5.212 -3.507 5.224) 8.170 3.187 ( -5.212 3.507 5.224) 8.170 3.278 ( -1.927 -0.327 -1.984) 2.786 3.278 ( -1.927 0.327 -1.984) 2.786 3.462 ( -1.576 -3.838 4.796) 6.342 3.462 ( -1.576 3.838 4.796) 6.342 3.513 ( -0.509 -2.778 4.925) 5.677 3.513 ( -0.509 2.778 4.925) 5.677 3.601 ( 3.860 -1.320 1.096) 4.224 3.601 ( 3.860 1.320 1.096) 4.224 3.654 ( 4.353 -2.436 -3.270) 5.965 3.654 ( 4.353 2.436 -3.270) 5.965 3.719 ( 3.182 -2.911 -0.041) 4.313 3.719 ( 3.182 2.911 -0.041) 4.313 3.770 ( 0.645 -3.634 -1.051) 3.837 3.770 ( 0.645 3.634 -1.051) 3.837 3.819 ( 3.671 -4.702 -2.053) 6.308 3.819 ( 3.671 4.702 -2.053) 6.308 3.894 ( -1.331 -2.291 -7.944) 8.374 3.894 ( -1.331 2.291 -7.944) 8.374 4.127 ( 3.398 -4.049 1.886) 5.612 4.127 ( 3.398 4.049 1.886) 5.612 4.202 ( 1.514 -5.958 -4.975) 7.909 4.202 ( 1.514 5.958 -4.975) 7.909 4.294 ( -0.804 -2.612 2.598) 3.771 4.294 ( -0.804 2.612 2.598) 3.771 4.351 ( -0.267 -0.566 -1.223) 1.373 4.351 ( -0.267 0.566 -1.223) 1.373 4.454 ( 0.613 -3.436 -0.017) 3.490 4.454 ( 0.613 3.436 -0.017) 3.490 4.495 ( -0.338 -3.723 -3.262) 4.961 4.495 ( -0.338 3.723 -3.262) 4.961 4.683 ( -5.524 -1.341 2.538) 6.225 4.683 ( -5.524 1.341 2.538) 6.225 4.738 ( -1.183 -1.640 -1.237) 2.371 4.738 ( -1.183 1.640 -1.237) 2.371 4.773 ( -5.072 -2.221 -0.765) 5.590 4.773 ( -5.072 2.221 -0.765) 5.590 4.807 ( -3.549 -1.577 -2.370) 4.550 4.807 ( -3.549 1.577 -2.370) 4.550 4.917 ( -6.696 -2.850 2.427) 7.671 4.917 ( -6.696 2.850 2.427) 7.671 4.998 ( -3.502 -4.296 -4.854) 7.368 4.998 ( -3.502 4.296 -4.854) 7.368 5.297 ( -13.721 -1.862 7.524) 15.759 5.297 ( -13.721 1.862 7.524) 15.759 5.425 ( -8.843 -0.161 -3.859) 9.649 5.425 ( -8.843 0.161 -3.859) 9.649 5.598 ( 0.782 -4.259 2.172) 4.844 5.598 ( 0.782 4.259 2.172) 4.844 5.654 ( 1.207 -5.402 -3.681) 6.648 5.654 ( 1.207 5.402 -3.681) 6.648 5.921 ( -3.979 -3.934 2.861) 6.284 5.921 ( -3.979 3.934 2.861) 6.284 5.968 ( -6.431 -4.275 -1.792) 7.928 5.968 ( -6.431 4.275 -1.792) 7.928 6.096 ( 4.728 -2.876 6.786) 8.757 6.096 ( 4.728 2.876 6.786) 8.757 6.206 ( 4.687 -3.058 -3.775) 6.751 6.206 ( 4.687 3.058 -3.775) 6.751 6.309 ( 2.504 -6.261 4.056) 7.870 6.309 ( 2.504 6.261 4.056) 7.870 6.386 ( 2.376 -7.449 -2.968) 8.363 6.386 ( 2.376 7.449 -2.968) 8.363 6.669 ( 4.701 -2.753 4.170) 6.861 6.669 ( 4.701 2.753 4.170) 6.861 6.769 ( 1.112 -2.928 -4.636) 5.595 6.769 ( 1.112 2.928 -4.636) 5.595 6.936 ( 1.038 -0.432 4.016) 4.170 6.936 ( 1.038 0.432 4.016) 4.170 7.028 ( -0.251 -2.474 -5.224) 5.786 7.028 ( -0.251 2.474 -5.224) 5.786 7.646 ( 2.761 -1.242 4.407) 5.347 7.646 ( 2.761 1.242 4.407) 5.347 7.726 ( 1.221 -0.915 -3.009) 3.374 7.726 ( 1.221 0.915 -3.009) 3.374 7.898 ( -0.044 -2.552 1.523) 2.972 7.898 ( -0.044 2.552 1.523) 2.972 7.938 ( 0.164 -2.588 -2.275) 3.450 7.938 ( 0.164 2.588 -2.275) 3.450 8.100 ( 0.121 -2.996 6.097) 6.794 8.100 ( 0.121 2.996 6.097) 6.794 8.149 ( 0.546 -1.342 -0.344) 1.489 8.149 ( 0.546 1.342 -0.344) 1.489 8.223 ( 0.132 -2.129 2.148) 3.028 8.223 ( 0.132 2.129 2.148) 3.028 8.324 ( -0.572 -7.061 -6.307) 9.485 8.324 ( -0.572 7.061 -6.307) 9.485 8.761 ( 4.638 -1.914 5.047) 7.117 8.761 ( 4.638 1.914 5.047) 7.117 8.881 ( 4.353 -0.479 -6.734) 8.033 8.881 ( 4.353 0.479 -6.734) 8.033 9.151 ( -3.896 -2.242 1.868) 4.868 9.151 ( -3.896 2.242 1.868) 4.868 9.191 ( -2.622 -0.522 -2.066) 3.379 9.191 ( -2.622 0.522 -2.066) 3.379 11.973 ( 2.636 -2.693 0.984) 3.895 11.973 ( 2.636 2.693 0.984) 3.895 12.004 ( 2.457 -3.418 -1.887) 4.613 12.004 ( 2.457 3.418 -1.887) 4.613 12.219 ( 0.381 -2.666 6.026) 6.600 12.219 ( 0.381 2.666 6.026) 6.600 12.287 ( -0.184 -2.581 0.681) 2.675 12.287 ( -0.184 2.581 0.681) 2.675 12.415 ( -4.817 -4.182 1.223) 6.496 12.415 ( -4.817 4.182 1.223) 6.496 12.490 ( -3.950 -3.768 -6.435) 8.438 12.490 ( -3.950 3.768 -6.435) 8.438 12.524 ( -1.867 -2.750 0.217) 3.331 12.524 ( -1.867 2.750 0.217) 3.331 12.595 ( -1.256 -5.486 -5.742) 8.040 12.595 ( -1.256 5.486 -5.742) 8.040 13.236 ( 1.176 -1.748 4.129) 4.635 13.236 ( 1.176 1.748 4.129) 4.635 13.292 ( 0.233 -2.026 -0.613) 2.130 13.292 ( 0.233 2.026 -0.613) 2.130 13.354 ( 2.965 -3.747 3.859) 6.142 13.354 ( 2.965 3.747 3.859) 6.142 13.399 ( 2.382 -4.244 0.973) 4.963 13.399 ( 2.382 4.244 0.973) 4.963 13.488 ( 0.695 -2.835 2.141) 3.620 13.488 ( 0.695 2.835 2.141) 3.620 13.592 ( -1.284 -3.155 -6.143) 7.024 13.592 ( -1.284 3.155 -6.143) 7.024 13.732 ( -0.737 -3.121 2.537) 4.089 13.732 ( -0.737 3.121 2.537) 4.089 13.775 ( -1.376 -4.374 -1.519) 4.831 13.775 ( -1.376 4.374 -1.519) 4.831 14.312 ( 2.878 -0.930 4.793) 5.667 14.312 ( 2.878 0.930 4.793) 5.667 14.385 ( 2.292 -1.472 -1.760) 3.243 14.385 ( 2.292 1.472 -1.760) 3.243 14.623 ( 0.801 -0.160 3.947) 4.030 14.623 ( 0.801 0.160 3.947) 4.030 14.715 ( -0.216 -0.610 -4.479) 4.525 14.715 ( -0.216 0.610 -4.479) 4.525 21.887 ( 1.379 -2.939 3.109) 4.495 21.887 ( 1.379 2.939 3.109) 4.495 21.965 ( 2.621 -3.402 -3.952) 5.836 21.965 ( 2.621 3.402 -3.952) 5.836 22.109 ( -0.732 -5.006 4.232) 6.596 22.109 ( -0.732 5.006 4.232) 6.596 22.206 ( -0.266 -5.886 -4.599) 7.475 22.206 ( -0.266 5.886 -4.599) 7.475 22.880 ( 0.200 -7.597 3.283) 8.279 22.880 ( 0.200 7.597 3.283) 8.279 22.934 ( -0.621 -7.892 -1.497) 8.057 22.934 ( -0.621 7.892 -1.497) 8.057 23.091 ( -4.435 -5.506 5.669) 9.062 23.091 ( -4.435 5.506 5.669) 9.062 23.150 ( -5.466 -5.247 -0.189) 7.579 23.150 ( -5.466 5.247 -0.189) 7.579 23.760 ( 3.981 -10.011 -0.714) 10.797 23.760 ( 3.981 10.011 -0.714) 10.797 23.833 ( 4.625 -3.850 -7.177) 9.366 23.833 ( 4.625 3.850 -7.177) 9.366 24.486 ( -3.397 -3.127 4.130) 6.194 24.486 ( -3.397 3.127 4.130) 6.194 24.553 ( -4.146 -4.991 -2.174) 6.843 24.553 ( -4.146 4.991 -2.174) 6.843 25.709 ( 1.179 -1.971 1.976) 3.030 25.709 ( 1.179 1.971 1.976) 3.030 25.741 ( 1.517 -2.423 -0.831) 2.976 25.741 ( 1.517 2.423 -0.831) 2.976 25.817 ( -0.799 -2.529 4.711) 5.407 25.817 ( -0.799 2.529 4.711) 5.407 25.925 ( -2.040 -3.164 -5.590) 6.740 25.925 ( -2.040 3.164 -5.590) 6.740 ======================= Grid point 64 (27/27) ======================= q-point: ( 0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 1.33e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 5.948 -3.291 12.562) 14.284 1.776 ( 5.948 3.291 12.562) 14.284 1.864 ( -1.094 -4.112 6.464) 7.739 1.864 ( -1.094 4.112 6.464) 7.739 1.978 ( 1.613 -4.840 -2.549) 5.703 1.978 ( 1.613 4.840 -2.549) 5.703 2.038 ( -3.199 -1.366 -5.967) 6.907 2.038 ( -3.199 1.366 -5.967) 6.907 2.156 ( 5.079 -6.481 5.457) 9.879 2.156 ( 5.079 6.481 5.457) 9.879 2.264 ( 0.154 -6.179 2.576) 6.696 2.264 ( 0.154 6.179 2.576) 6.696 2.338 ( 1.405 -5.178 -4.416) 6.949 2.338 ( 1.405 5.178 -4.416) 6.949 2.454 ( -4.494 -7.302 -7.746) 11.555 2.454 ( -4.494 7.302 -7.746) 11.555 2.674 ( 5.599 -6.931 6.922) 11.283 2.674 ( 5.599 6.931 6.922) 11.283 2.764 ( -0.762 -1.957 2.430) 3.212 2.764 ( -0.762 1.957 2.430) 3.212 2.905 ( 1.051 -5.707 -1.600) 6.019 2.905 ( 1.051 5.707 -1.600) 6.019 2.980 ( -3.619 -2.819 -7.189) 8.528 2.980 ( -3.619 2.819 -7.189) 8.528 3.208 ( 9.586 -2.587 6.406) 11.816 3.208 ( 9.586 2.587 6.406) 11.816 3.325 ( 4.510 -1.704 -1.501) 5.049 3.325 ( 4.510 1.704 -1.501) 5.049 3.405 ( -2.751 -4.772 2.535) 6.064 3.405 ( -2.751 4.772 2.535) 6.064 3.473 ( -2.229 -5.695 -1.359) 6.265 3.473 ( -2.229 5.695 -1.359) 6.265 3.645 ( 0.177 -3.031 2.585) 3.987 3.645 ( 0.177 3.031 2.585) 3.987 3.683 ( -1.751 -2.016 -0.109) 2.672 3.683 ( -1.751 2.016 -0.109) 2.672 3.759 ( 2.265 -2.224 0.049) 3.175 3.759 ( 2.265 2.224 0.049) 3.175 3.805 ( -1.184 -0.777 -2.437) 2.819 3.805 ( -1.184 0.777 -2.437) 2.819 3.958 ( 10.315 -6.304 1.290) 12.157 3.958 ( 10.315 6.304 1.290) 12.157 4.016 ( 12.786 -3.881 -3.340) 13.773 4.016 ( 12.786 3.881 -3.340) 13.773 4.192 ( -7.380 -1.562 2.025) 7.810 4.192 ( -7.380 1.562 2.025) 7.810 4.228 ( 2.375 -1.998 0.108) 3.105 4.228 ( 2.375 1.998 0.108) 3.105 4.278 ( 0.902 -1.492 1.152) 2.090 4.278 ( 0.902 1.492 1.152) 2.090 4.341 ( -2.196 -1.081 -1.999) 3.160 4.341 ( -2.196 1.081 -1.999) 3.160 4.374 ( -4.149 -1.499 -1.127) 4.553 4.374 ( -4.149 1.499 -1.127) 4.553 4.414 ( -1.854 -1.916 -3.935) 4.753 4.414 ( -1.854 1.916 -3.935) 4.753 4.536 ( -7.675 -2.219 3.565) 8.749 4.536 ( -7.675 2.219 3.565) 8.749 4.596 ( -7.071 -2.862 -1.570) 7.788 4.596 ( -7.071 2.862 -1.570) 7.788 4.773 ( 0.466 -2.460 0.452) 2.544 4.773 ( 0.466 2.460 0.452) 2.544 4.778 ( -0.435 -1.377 0.039) 1.445 4.778 ( -0.435 1.377 0.039) 1.445 4.886 ( 3.117 -2.077 1.430) 4.009 4.886 ( 3.117 2.077 1.430) 4.009 4.963 ( 0.193 -4.142 -3.783) 5.612 4.963 ( 0.193 4.142 -3.783) 5.612 5.040 ( -5.324 -4.513 2.243) 7.331 5.040 ( -5.324 4.513 2.243) 7.331 5.193 ( -12.124 -3.428 -9.679) 15.888 5.193 ( -12.124 3.428 -9.679) 15.888 5.646 ( 4.094 -1.739 2.814) 5.264 5.646 ( 4.094 1.739 2.814) 5.264 5.705 ( 3.648 -2.183 -3.338) 5.405 5.705 ( 3.648 2.183 -3.338) 5.405 5.775 ( -7.320 -2.478 2.167) 8.027 5.775 ( -7.320 2.478 2.167) 8.027 5.818 ( -6.447 -3.203 -2.382) 7.583 5.818 ( -6.447 3.203 -2.382) 7.583 6.225 ( 5.571 -3.327 6.492) 9.178 6.225 ( 5.571 3.327 6.492) 9.178 6.292 ( 0.871 -4.888 3.854) 6.285 6.292 ( 0.871 4.888 3.854) 6.285 6.343 ( 2.002 -3.466 -1.641) 4.326 6.343 ( 2.002 3.466 -1.641) 4.326 6.400 ( -1.523 -5.775 -3.080) 6.720 6.400 ( -1.523 5.775 -3.080) 6.720 6.769 ( 3.893 -0.620 1.956) 4.400 6.769 ( 3.893 0.620 1.956) 4.400 6.799 ( 1.180 -1.251 -0.432) 1.773 6.799 ( 1.180 1.251 -0.432) 1.773 6.954 ( 1.049 -1.024 1.763) 2.293 6.954 ( 1.049 1.024 1.763) 2.293 7.000 ( -2.486 -2.490 -2.412) 4.266 7.000 ( -2.486 2.490 -2.412) 4.266 7.724 ( 4.253 -0.334 3.241) 5.358 7.724 ( 4.253 0.334 3.241) 5.358 7.768 ( 1.865 -0.988 -0.660) 2.212 7.768 ( 1.865 0.988 -0.660) 2.212 7.858 ( -2.516 -0.885 2.870) 3.918 7.858 ( -2.516 0.885 2.870) 3.918 7.890 ( -3.835 -3.212 0.554) 5.033 7.890 ( -3.835 3.212 0.554) 5.033 8.148 ( 3.035 -1.500 1.993) 3.928 8.148 ( 3.035 1.500 1.993) 3.928 8.176 ( 0.912 -0.394 -0.213) 1.016 8.176 ( 0.912 0.394 -0.213) 1.016 8.232 ( 1.459 -0.775 -0.798) 1.835 8.232 ( 1.459 0.775 -0.798) 1.835 8.290 ( -2.729 -3.842 -5.510) 7.250 8.290 ( -2.729 3.842 -5.510) 7.250 8.889 ( 6.956 -2.310 4.613) 8.660 8.889 ( 6.956 2.310 4.613) 8.660 8.993 ( 5.027 -0.507 -4.834) 6.992 8.993 ( 5.027 0.507 -4.834) 6.992 9.040 ( -5.649 -2.305 2.064) 6.440 9.040 ( -5.649 2.305 2.064) 6.440 9.112 ( -4.745 -0.264 -4.306) 6.413 9.112 ( -4.745 0.264 -4.306) 6.413 12.051 ( 4.377 -1.219 1.814) 4.892 12.051 ( 4.377 1.219 1.814) 4.892 12.085 ( 4.106 -1.860 -1.160) 4.655 12.085 ( 4.106 1.860 -1.160) 4.655 12.185 ( -2.606 -0.582 5.806) 6.391 12.185 ( -2.606 0.582 5.806) 6.391 12.256 ( -5.563 -0.857 1.542) 5.836 12.256 ( -5.563 0.857 1.542) 5.836 12.342 ( 1.650 -1.053 -1.286) 2.342 12.342 ( 1.650 1.053 -1.286) 2.342 12.414 ( -3.611 -3.333 -4.719) 6.813 12.414 ( -3.611 3.333 -4.719) 6.813 12.506 ( 0.902 -2.661 -2.186) 3.560 12.506 ( 0.902 2.661 -2.186) 3.560 12.551 ( -2.618 -4.479 -5.380) 7.474 12.551 ( -2.618 4.479 -5.380) 7.474 13.265 ( 1.453 -1.907 3.737) 4.440 13.265 ( 1.453 1.907 3.737) 4.440 13.289 ( -0.670 -0.950 1.854) 2.188 13.289 ( -0.670 0.950 1.854) 2.188 13.415 ( 2.268 -2.643 3.265) 4.774 13.415 ( 2.268 2.643 3.265) 4.774 13.435 ( 0.536 -1.530 3.250) 3.632 13.435 ( 0.536 1.530 3.250) 3.632 13.515 ( 1.760 -3.409 -2.951) 4.840 13.515 ( 1.760 3.409 -2.951) 4.840 13.556 ( -2.020 -2.428 -4.986) 5.902 13.556 ( -2.020 2.428 -4.986) 5.902 13.725 ( 0.282 -1.627 1.867) 2.493 13.725 ( 0.282 1.627 1.867) 2.493 13.744 ( -1.328 -2.224 0.024) 2.591 13.744 ( -1.328 2.224 0.024) 2.591 14.375 ( 2.722 -0.439 5.319) 5.991 14.375 ( 2.722 0.439 5.319) 5.991 14.411 ( -0.339 -0.597 2.870) 2.951 14.411 ( -0.339 0.597 2.870) 2.951 14.656 ( 2.163 -0.299 -1.415) 2.602 14.656 ( 2.163 0.299 -1.415) 2.602 14.698 ( -1.507 -0.434 -4.537) 4.800 14.698 ( -1.507 0.434 -4.537) 4.800 21.929 ( 2.456 -1.076 5.054) 5.722 21.929 ( 2.456 1.076 5.054) 5.722 21.978 ( -1.655 -0.109 2.662) 3.136 21.978 ( -1.655 0.109 2.662) 3.136 22.134 ( 2.928 -4.452 -2.625) 5.940 22.134 ( 2.928 4.452 -2.625) 5.940 22.188 ( -1.685 -2.193 -5.473) 6.132 22.188 ( -1.685 2.193 -5.473) 6.132 22.901 ( 1.928 -7.119 2.260) 7.714 22.901 ( 1.928 7.119 2.260) 7.714 22.933 ( 0.316 -4.392 -0.408) 4.423 22.933 ( 0.316 4.392 -0.408) 4.423 22.997 ( -3.124 -6.156 2.397) 7.308 22.997 ( -3.124 6.156 2.397) 7.308 23.032 ( -4.918 -5.283 -1.074) 7.297 23.032 ( -4.918 5.283 -1.074) 7.297 23.855 ( 4.167 -5.756 1.443) 7.251 23.855 ( 4.167 5.756 1.443) 7.251 23.899 ( 0.652 -1.009 -2.333) 2.624 23.899 ( 0.652 1.009 -2.333) 2.624 24.427 ( -0.994 -0.763 0.577) 1.380 24.427 ( -0.994 0.763 0.577) 1.380 24.461 ( -3.729 -4.279 -2.445) 6.180 24.461 ( -3.729 4.279 -2.445) 6.180 25.740 ( 1.607 -0.996 2.844) 3.415 25.740 ( 1.607 0.996 2.844) 3.415 25.766 ( -0.253 -1.034 2.527) 2.742 25.766 ( -0.253 1.034 2.527) 2.742 25.814 ( 1.541 -1.755 -0.827) 2.478 25.814 ( 1.541 1.755 -0.827) 2.478 25.869 ( -2.998 -1.605 -4.031) 5.274 25.869 ( -2.998 1.605 -4.031) 5.274 =================== 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 3/19200 10.0 564.810 327.323 505.483 0.000 0.000 0.000 3/19200 20.0 112.178 96.179 137.609 0.000 0.000 0.000 3/19200 30.0 42.775 36.428 53.845 0.000 0.000 0.000 3/19200 40.0 22.805 19.072 28.244 0.000 0.000 0.000 3/19200 50.0 14.707 12.069 17.803 0.000 0.000 0.000 3/19200 60.0 10.632 8.579 12.595 0.000 0.000 0.000 3/19200 70.0 8.264 6.575 9.613 0.000 0.000 0.000 3/19200 80.0 6.743 5.306 7.730 0.000 0.000 0.000 3/19200 90.0 5.693 4.441 6.451 0.000 0.000 0.000 3/19200 100.0 4.928 3.818 5.533 0.000 0.000 0.000 3/19200 110.0 4.347 3.349 4.846 0.000 0.000 0.000 3/19200 120.0 3.891 2.985 4.313 0.000 0.000 0.000 3/19200 130.0 3.524 2.695 3.888 0.000 0.000 0.000 3/19200 140.0 3.222 2.458 3.542 0.000 0.000 0.000 3/19200 150.0 2.969 2.261 3.255 0.000 0.000 0.000 3/19200 160.0 2.755 2.095 3.012 0.000 0.000 0.000 3/19200 170.0 2.571 1.953 2.805 0.000 0.000 0.000 3/19200 180.0 2.411 1.830 2.626 0.000 0.000 0.000 3/19200 190.0 2.270 1.723 2.470 0.000 0.000 0.000 3/19200 200.0 2.146 1.629 2.332 0.000 0.000 0.000 3/19200 210.0 2.035 1.545 2.209 0.000 0.000 0.000 3/19200 220.0 1.935 1.470 2.100 0.000 0.000 0.000 3/19200 230.0 1.846 1.403 2.001 0.000 0.000 0.000 3/19200 240.0 1.764 1.342 1.912 0.000 0.000 0.000 3/19200 250.0 1.690 1.286 1.831 0.000 0.000 0.000 3/19200 260.0 1.622 1.236 1.756 0.000 0.000 0.000 3/19200 270.0 1.559 1.189 1.688 0.000 0.000 0.000 3/19200 280.0 1.502 1.146 1.625 0.000 0.000 0.000 3/19200 290.0 1.448 1.106 1.567 0.000 0.000 0.000 3/19200 300.0 1.399 1.070 1.513 0.000 0.000 0.000 3/19200 310.0 1.352 1.035 1.463 0.000 0.000 0.000 3/19200 320.0 1.309 1.003 1.416 0.000 0.000 0.000 3/19200 330.0 1.269 0.973 1.372 0.000 0.000 0.000 3/19200 340.0 1.231 0.945 1.331 0.000 0.000 0.000 3/19200 350.0 1.195 0.918 1.293 0.000 0.000 0.000 3/19200 360.0 1.162 0.893 1.256 0.000 0.000 0.000 3/19200 370.0 1.130 0.870 1.222 0.000 0.000 0.000 3/19200 380.0 1.100 0.847 1.190 0.000 0.000 0.000 3/19200 390.0 1.071 0.826 1.159 0.000 0.000 0.000 3/19200 400.0 1.044 0.806 1.130 0.000 0.000 0.000 3/19200 410.0 1.019 0.787 1.102 0.000 0.000 0.000 3/19200 420.0 0.994 0.769 1.076 0.000 0.000 0.000 3/19200 430.0 0.971 0.751 1.051 0.000 0.000 0.000 3/19200 440.0 0.949 0.735 1.027 0.000 0.000 0.000 3/19200 450.0 0.928 0.719 1.004 0.000 0.000 0.000 3/19200 460.0 0.908 0.704 0.982 0.000 0.000 0.000 3/19200 470.0 0.888 0.689 0.961 0.000 0.000 0.000 3/19200 480.0 0.870 0.675 0.941 0.000 0.000 0.000 3/19200 490.0 0.852 0.662 0.922 0.000 0.000 0.000 3/19200 500.0 0.835 0.649 0.904 0.000 0.000 0.000 3/19200 510.0 0.819 0.637 0.886 0.000 0.000 0.000 3/19200 520.0 0.803 0.625 0.869 0.000 0.000 0.000 3/19200 530.0 0.788 0.613 0.853 0.000 0.000 0.000 3/19200 540.0 0.773 0.602 0.837 0.000 0.000 0.000 3/19200 550.0 0.759 0.591 0.822 0.000 0.000 0.000 3/19200 560.0 0.746 0.581 0.807 0.000 0.000 0.000 3/19200 570.0 0.733 0.571 0.793 0.000 0.000 0.000 3/19200 580.0 0.720 0.562 0.779 0.000 0.000 0.000 3/19200 590.0 0.708 0.552 0.766 0.000 0.000 0.000 3/19200 600.0 0.696 0.543 0.754 0.000 0.000 0.000 3/19200 610.0 0.685 0.535 0.741 0.000 0.000 0.000 3/19200 620.0 0.674 0.526 0.729 0.000 0.000 0.000 3/19200 630.0 0.663 0.518 0.718 0.000 0.000 0.000 3/19200 640.0 0.653 0.510 0.707 0.000 0.000 0.000 3/19200 650.0 0.643 0.503 0.696 0.000 0.000 0.000 3/19200 660.0 0.633 0.495 0.685 0.000 0.000 0.000 3/19200 670.0 0.624 0.488 0.675 0.000 0.000 0.000 3/19200 680.0 0.615 0.481 0.665 0.000 0.000 0.000 3/19200 690.0 0.606 0.474 0.656 0.000 0.000 0.000 3/19200 700.0 0.597 0.468 0.646 0.000 0.000 0.000 3/19200 710.0 0.589 0.461 0.637 0.000 0.000 0.000 3/19200 720.0 0.581 0.455 0.629 0.000 0.000 0.000 3/19200 730.0 0.573 0.449 0.620 0.000 0.000 0.000 3/19200 740.0 0.565 0.443 0.612 0.000 0.000 0.000 3/19200 750.0 0.557 0.437 0.604 0.000 0.000 0.000 3/19200 760.0 0.550 0.431 0.596 0.000 0.000 0.000 3/19200 770.0 0.543 0.426 0.588 0.000 0.000 0.000 3/19200 780.0 0.536 0.421 0.580 0.000 0.000 0.000 3/19200 790.0 0.529 0.415 0.573 0.000 0.000 0.000 3/19200 800.0 0.523 0.410 0.566 0.000 0.000 0.000 3/19200 810.0 0.516 0.405 0.559 0.000 0.000 0.000 3/19200 820.0 0.510 0.400 0.552 0.000 0.000 0.000 3/19200 830.0 0.504 0.396 0.546 0.000 0.000 0.000 3/19200 840.0 0.498 0.391 0.539 0.000 0.000 0.000 3/19200 850.0 0.492 0.387 0.533 0.000 0.000 0.000 3/19200 860.0 0.486 0.382 0.527 0.000 0.000 0.000 3/19200 870.0 0.481 0.378 0.521 0.000 0.000 0.000 3/19200 880.0 0.475 0.374 0.515 0.000 0.000 0.000 3/19200 890.0 0.470 0.369 0.509 0.000 0.000 0.000 3/19200 900.0 0.465 0.365 0.503 0.000 0.000 0.000 3/19200 910.0 0.460 0.361 0.498 0.000 0.000 0.000 3/19200 920.0 0.455 0.358 0.493 0.000 0.000 0.000 3/19200 930.0 0.450 0.354 0.487 0.000 0.000 0.000 3/19200 940.0 0.445 0.350 0.482 0.000 0.000 0.000 3/19200 950.0 0.440 0.346 0.477 0.000 0.000 0.000 3/19200 960.0 0.436 0.343 0.472 0.000 0.000 0.000 3/19200 970.0 0.431 0.339 0.467 0.000 0.000 0.000 3/19200 980.0 0.427 0.336 0.462 0.000 0.000 0.000 3/19200 990.0 0.423 0.333 0.458 0.000 0.000 0.000 3/19200 1000.0 0.418 0.329 0.453 0.000 0.000 0.000 3/19200 Thermal conductivity related properties were written into "kappa-m545.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:35:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|