----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:08:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6/mcc (192) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.244826612184280 0.000000000000000 0.000000000000000 b -4.622413306092140 8.006254699734015 0.000000000000000 c 0.000000000000000 0.000000000000000 9.253359460000000 Atomic positions (fractional): *1 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 2 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 3 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 4 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 5 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 *7 O 0.23674690337829 0.92616109391771 0.50000000000000 15.999 8 O 0.92616109391771 0.68941419053942 0.50000000000000 15.999 9 O 0.07383890608229 0.31058580946058 0.50000000000000 15.999 10 O 0.68941419053942 0.76325309662171 0.50000000000000 15.999 11 O 0.92616109391771 0.23674690337829 0.00000000000000 15.999 12 O 0.76325309662171 0.07383890608229 0.50000000000000 15.999 13 O 0.31058580946058 0.23674690337829 0.50000000000000 15.999 14 O 0.23674690337829 0.31058580946058 0.00000000000000 15.999 15 O 0.68941419053942 0.92616109391771 0.00000000000000 15.999 16 O 0.31058580946058 0.07383890608229 0.00000000000000 15.999 17 O 0.76325309662171 0.68941419053942 0.00000000000000 15.999 18 O 0.07383890608229 0.76325309662171 0.00000000000000 15.999 *19 O 0.85462880189985 0.35417641349248 0.35415951501159 15.999 20 O 0.49954761159263 0.14537119810016 0.35415951501159 15.999 21 O 0.64582358650752 0.50045238840737 0.35415951501159 15.999 22 O 0.35417641349248 0.49954761159263 0.35415951501159 15.999 23 O 0.35417641349248 0.85462880189985 0.85415951501159 15.999 24 O 0.85462880189985 0.50045238840737 0.85415951501159 15.999 25 O 0.49954761159263 0.35417641349248 0.85415951501159 15.999 26 O 0.50045238840737 0.64582358650752 0.85415951501159 15.999 27 O 0.14537119810016 0.49954761159263 0.85415951501159 15.999 28 O 0.49954761159263 0.14537119810016 0.64584048498841 15.999 29 O 0.85462880189985 0.35417641349248 0.64584048498841 15.999 30 O 0.64582358650752 0.14537119810016 0.85415951501159 15.999 31 O 0.64582358650752 0.50045238840737 0.64584048498841 15.999 32 O 0.35417641349248 0.49954761159263 0.64584048498841 15.999 33 O 0.50045238840737 0.85462880189985 0.64584048498841 15.999 34 O 0.14537119810016 0.64582358650752 0.64584048498841 15.999 35 O 0.64582358650752 0.14537119810016 0.14584048498841 15.999 36 O 0.14537119810016 0.49954761159263 0.14584048498841 15.999 37 O 0.50045238840737 0.64582358650752 0.14584048498841 15.999 38 O 0.49954761159263 0.35417641349248 0.14584048498841 15.999 39 O 0.85462880189985 0.50045238840737 0.14584048498841 15.999 40 O 0.50045238840737 0.85462880189985 0.35415951501159 15.999 41 O 0.14537119810016 0.64582358650752 0.35415951501159 15.999 42 O 0.35417641349248 0.85462880189985 0.14584048498841 15.999 *43 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 44 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 45 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 46 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 *47 Si 0.72722384142112 0.11587149409507 0.00000000000000 28.085 48 Si 0.88412850590493 0.27277615857888 0.50000000000000 28.085 49 Si 0.38864765267395 0.11587149409507 0.50000000000000 28.085 50 Si 0.11587149409507 0.38864765267395 0.00000000000000 28.085 51 Si 0.61135234732605 0.72722384142112 0.00000000000000 28.085 52 Si 0.38864765267395 0.27277615857888 0.00000000000000 28.085 53 Si 0.88412850590493 0.61135234732605 0.00000000000000 28.085 54 Si 0.27277615857888 0.88412850590493 0.00000000000000 28.085 55 Si 0.72722384142112 0.61135234732605 0.50000000000000 28.085 56 Si 0.27277615857888 0.38864765267395 0.50000000000000 28.085 57 Si 0.61135234732605 0.88412850590493 0.50000000000000 28.085 58 Si 0.11587149409507 0.72722384142112 0.50000000000000 28.085 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.244826612184280 0.000000000000000 0.000000000000000 b -4.622413306092140 8.006254699734015 0.000000000000000 c 0.000000000000000 0.000000000000000 9.253359460000000 Atomic positions (fractional): *1 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 1 2 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 > 2 3 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 3 4 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 4 5 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 > 5 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 6 *7 O 0.23674690337829 0.92616109391771 0.50000000000000 15.999 > 7 8 O 0.92616109391771 0.68941419053942 0.50000000000000 15.999 > 8 9 O 0.07383890608229 0.31058580946058 0.50000000000000 15.999 > 9 10 O 0.68941419053942 0.76325309662171 0.50000000000000 15.999 > 10 11 O 0.92616109391771 0.23674690337829 0.00000000000000 15.999 > 11 12 O 0.76325309662171 0.07383890608229 0.50000000000000 15.999 > 12 13 O 0.31058580946058 0.23674690337829 0.50000000000000 15.999 > 13 14 O 0.23674690337829 0.31058580946058 0.00000000000000 15.999 > 14 15 O 0.68941419053942 0.92616109391771 0.00000000000000 15.999 > 15 16 O 0.31058580946058 0.07383890608229 0.00000000000000 15.999 > 16 17 O 0.76325309662171 0.68941419053942 0.00000000000000 15.999 > 17 18 O 0.07383890608229 0.76325309662171 0.00000000000000 15.999 > 18 *19 O 0.85462880189985 0.35417641349248 0.35415951501159 15.999 > 19 20 O 0.49954761159263 0.14537119810016 0.35415951501159 15.999 > 20 21 O 0.64582358650752 0.50045238840737 0.35415951501159 15.999 > 21 22 O 0.35417641349248 0.49954761159263 0.35415951501159 15.999 > 22 23 O 0.35417641349248 0.85462880189985 0.85415951501159 15.999 > 23 24 O 0.85462880189985 0.50045238840737 0.85415951501159 15.999 > 24 25 O 0.49954761159263 0.35417641349248 0.85415951501159 15.999 > 25 26 O 0.50045238840737 0.64582358650752 0.85415951501159 15.999 > 26 27 O 0.14537119810016 0.49954761159263 0.85415951501159 15.999 > 27 28 O 0.49954761159263 0.14537119810016 0.64584048498841 15.999 > 28 29 O 0.85462880189985 0.35417641349248 0.64584048498841 15.999 > 29 30 O 0.64582358650752 0.14537119810016 0.85415951501159 15.999 > 30 31 O 0.64582358650752 0.50045238840737 0.64584048498841 15.999 > 31 32 O 0.35417641349248 0.49954761159263 0.64584048498841 15.999 > 32 33 O 0.50045238840737 0.85462880189985 0.64584048498841 15.999 > 33 34 O 0.14537119810016 0.64582358650752 0.64584048498841 15.999 > 34 35 O 0.64582358650752 0.14537119810016 0.14584048498841 15.999 > 35 36 O 0.14537119810016 0.49954761159263 0.14584048498841 15.999 > 36 37 O 0.50045238840737 0.64582358650752 0.14584048498841 15.999 > 37 38 O 0.49954761159263 0.35417641349248 0.14584048498841 15.999 > 38 39 O 0.85462880189985 0.50045238840737 0.14584048498841 15.999 > 39 40 O 0.50045238840737 0.85462880189985 0.35415951501159 15.999 > 40 41 O 0.14537119810016 0.64582358650752 0.35415951501159 15.999 > 41 42 O 0.35417641349248 0.85462880189985 0.14584048498841 15.999 > 42 *43 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 > 43 44 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 44 45 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 > 45 46 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 46 *47 Si 0.72722384142112 0.11587149409507 0.00000000000000 28.085 > 47 48 Si 0.88412850590493 0.27277615857888 0.50000000000000 28.085 > 48 49 Si 0.38864765267395 0.11587149409507 0.50000000000000 28.085 > 49 50 Si 0.11587149409507 0.38864765267395 0.00000000000000 28.085 > 50 51 Si 0.61135234732605 0.72722384142112 0.00000000000000 28.085 > 51 52 Si 0.38864765267395 0.27277615857888 0.00000000000000 28.085 > 52 53 Si 0.88412850590493 0.61135234732605 0.00000000000000 28.085 > 53 54 Si 0.27277615857888 0.88412850590493 0.00000000000000 28.085 > 54 55 Si 0.72722384142112 0.61135234732605 0.50000000000000 28.085 > 55 56 Si 0.27277615857888 0.38864765267395 0.50000000000000 28.085 > 56 57 Si 0.61135234732605 0.88412850590493 0.50000000000000 28.085 > 57 58 Si 0.11587149409507 0.72722384142112 0.50000000000000 28.085 > 58 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.244826612184280 0.000000000000000 0.000000000000000 b -4.622413306092140 8.006254699734015 0.000000000000000 c 0.000000000000000 0.000000000000000 9.253359460000000 Atomic positions (fractional): *1 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 1 2 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 > 2 3 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 3 4 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 4 5 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 > 5 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 6 *7 O 0.23674690337829 0.92616109391771 0.50000000000000 15.999 > 7 8 O 0.92616109391771 0.68941419053942 0.50000000000000 15.999 > 8 9 O 0.07383890608229 0.31058580946058 0.50000000000000 15.999 > 9 10 O 0.68941419053942 0.76325309662171 0.50000000000000 15.999 > 10 11 O 0.92616109391771 0.23674690337829 0.00000000000000 15.999 > 11 12 O 0.76325309662171 0.07383890608229 0.50000000000000 15.999 > 12 13 O 0.31058580946058 0.23674690337829 0.50000000000000 15.999 > 13 14 O 0.23674690337829 0.31058580946058 0.00000000000000 15.999 > 14 15 O 0.68941419053942 0.92616109391771 0.00000000000000 15.999 > 15 16 O 0.31058580946058 0.07383890608229 0.00000000000000 15.999 > 16 17 O 0.76325309662171 0.68941419053942 0.00000000000000 15.999 > 17 18 O 0.07383890608229 0.76325309662171 0.00000000000000 15.999 > 18 *19 O 0.85462880189985 0.35417641349248 0.35415951501159 15.999 > 19 20 O 0.49954761159263 0.14537119810016 0.35415951501159 15.999 > 20 21 O 0.64582358650752 0.50045238840737 0.35415951501159 15.999 > 21 22 O 0.35417641349248 0.49954761159263 0.35415951501159 15.999 > 22 23 O 0.35417641349248 0.85462880189985 0.85415951501159 15.999 > 23 24 O 0.85462880189985 0.50045238840737 0.85415951501159 15.999 > 24 25 O 0.49954761159263 0.35417641349248 0.85415951501159 15.999 > 25 26 O 0.50045238840737 0.64582358650752 0.85415951501159 15.999 > 26 27 O 0.14537119810016 0.49954761159263 0.85415951501159 15.999 > 27 28 O 0.49954761159263 0.14537119810016 0.64584048498841 15.999 > 28 29 O 0.85462880189985 0.35417641349248 0.64584048498841 15.999 > 29 30 O 0.64582358650752 0.14537119810016 0.85415951501159 15.999 > 30 31 O 0.64582358650752 0.50045238840737 0.64584048498841 15.999 > 31 32 O 0.35417641349248 0.49954761159263 0.64584048498841 15.999 > 32 33 O 0.50045238840737 0.85462880189985 0.64584048498841 15.999 > 33 34 O 0.14537119810016 0.64582358650752 0.64584048498841 15.999 > 34 35 O 0.64582358650752 0.14537119810016 0.14584048498841 15.999 > 35 36 O 0.14537119810016 0.49954761159263 0.14584048498841 15.999 > 36 37 O 0.50045238840737 0.64582358650752 0.14584048498841 15.999 > 37 38 O 0.49954761159263 0.35417641349248 0.14584048498841 15.999 > 38 39 O 0.85462880189985 0.50045238840737 0.14584048498841 15.999 > 39 40 O 0.50045238840737 0.85462880189985 0.35415951501159 15.999 > 40 41 O 0.14537119810016 0.64582358650752 0.35415951501159 15.999 > 41 42 O 0.35417641349248 0.85462880189985 0.14584048498841 15.999 > 42 *43 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 > 43 44 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 44 45 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 > 45 46 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 46 *47 Si 0.72722384142112 0.11587149409507 0.00000000000000 28.085 > 47 48 Si 0.88412850590493 0.27277615857888 0.50000000000000 28.085 > 48 49 Si 0.38864765267395 0.11587149409507 0.50000000000000 28.085 > 49 50 Si 0.11587149409507 0.38864765267395 0.00000000000000 28.085 > 50 51 Si 0.61135234732605 0.72722384142112 0.00000000000000 28.085 > 51 52 Si 0.38864765267395 0.27277615857888 0.00000000000000 28.085 > 52 53 Si 0.88412850590493 0.61135234732605 0.00000000000000 28.085 > 53 54 Si 0.27277615857888 0.88412850590493 0.00000000000000 28.085 > 54 55 Si 0.72722384142112 0.61135234732605 0.50000000000000 28.085 > 55 56 Si 0.27277615857888 0.38864765267395 0.50000000000000 28.085 > 56 57 Si 0.61135234732605 0.88412850590493 0.50000000000000 28.085 > 57 58 Si 0.11587149409507 0.72722384142112 0.50000000000000 28.085 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5433519 0.0000000 0.0000000 -0.0000000 2.5433519 0.0000000 0.0000000 0.0000000 2.5395793 -------------------------- Born effective charges -------------------------- 1 Be 1.2549873 0.0000000 0.0000000 -0.0000000 2.2097685 0.0000000 -0.0000000 -0.0000000 2.1346773 2 Be 1.9710732 -0.4134323 0.0000000 -0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 3 Be 1.9710732 0.4134323 0.0000000 0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 4 Be 1.2549873 0.0000000 0.0000000 -0.0000000 2.2097685 0.0000000 -0.0000000 -0.0000000 2.1346773 5 Be 1.9710732 -0.4134323 0.0000000 -0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 6 Be 1.9710732 0.4134323 0.0000000 0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 7 O -1.1611549 -0.5092872 0.0000000 -0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 8 O -3.0628023 -0.6105314 0.0000000 -0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 9 O -3.0628023 -0.6105314 0.0000000 -0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 10 O -2.1996586 1.0869656 0.0000000 1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 11 O -2.1996586 -1.0869656 0.0000000 -1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 12 O -1.1611549 -0.5092872 0.0000000 -0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 13 O -2.1996586 1.0869656 0.0000000 1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 14 O -3.0628023 0.6105314 0.0000000 0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 15 O -1.1611549 0.5092872 0.0000000 0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 16 O -1.1611549 0.5092872 0.0000000 0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 17 O -3.0628023 0.6105314 0.0000000 0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 18 O -2.1996586 -1.0869656 0.0000000 -1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 19 O -1.6737720 -0.1643819 -0.3368905 -0.2210800 -1.5338521 0.4124064 -0.3648513 0.4537579 -2.0488021 20 O -1.4019222 0.0641274 0.5255996 0.0074293 -1.8057020 0.0855525 0.5753916 0.0890916 -2.0488021 21 O -1.7357420 0.1853016 -0.1887091 0.1286036 -1.4718822 -0.4979589 -0.2105402 -0.5428495 -2.0488021 22 O -1.7357420 0.1853016 0.1887091 0.1286036 -1.4718822 0.4979589 0.2105402 0.5428495 -2.0488021 23 O -1.4019222 -0.0641274 0.5255996 -0.0074293 -1.8057020 -0.0855525 0.5753916 -0.0890916 -2.0488021 24 O -1.7357420 -0.1853016 0.1887091 -0.1286036 -1.4718822 -0.4979589 0.2105402 -0.5428495 -2.0488021 25 O -1.6737720 0.1643819 0.3368905 0.2210800 -1.5338521 0.4124064 0.3648513 0.4537579 -2.0488021 26 O -1.6737720 0.1643819 -0.3368905 0.2210800 -1.5338521 -0.4124064 -0.3648513 -0.4537579 -2.0488021 27 O -1.7357420 -0.1853016 -0.1887091 -0.1286036 -1.4718822 0.4979589 -0.2105402 0.5428495 -2.0488021 28 O -1.4019222 0.0641274 -0.5255996 0.0074293 -1.8057020 -0.0855525 -0.5753916 -0.0890916 -2.0488021 29 O -1.6737720 -0.1643819 0.3368905 -0.2210800 -1.5338521 -0.4124064 0.3648513 -0.4537579 -2.0488021 30 O -1.4019222 -0.0641274 -0.5255996 -0.0074293 -1.8057020 0.0855525 -0.5753916 0.0890916 -2.0488021 31 O -1.7357420 0.1853016 0.1887091 0.1286036 -1.4718822 0.4979589 0.2105402 0.5428495 -2.0488021 32 O -1.7357420 0.1853016 -0.1887091 0.1286036 -1.4718822 -0.4979589 -0.2105402 -0.5428495 -2.0488021 33 O -1.4019222 0.0641274 0.5255996 0.0074293 -1.8057020 0.0855525 0.5753916 0.0890916 -2.0488021 34 O -1.6737720 -0.1643819 -0.3368905 -0.2210800 -1.5338521 0.4124064 -0.3648513 0.4537579 -2.0488021 35 O -1.4019222 -0.0641274 0.5255996 -0.0074293 -1.8057020 -0.0855525 0.5753916 -0.0890916 -2.0488021 36 O -1.7357420 -0.1853016 0.1887091 -0.1286036 -1.4718822 -0.4979589 0.2105402 -0.5428495 -2.0488021 37 O -1.6737720 0.1643819 0.3368905 0.2210800 -1.5338521 0.4124064 0.3648513 0.4537579 -2.0488021 38 O -1.6737720 0.1643819 -0.3368905 0.2210800 -1.5338521 -0.4124064 -0.3648513 -0.4537579 -2.0488021 39 O -1.7357420 -0.1853016 -0.1887091 -0.1286036 -1.4718822 0.4979589 -0.2105402 0.5428495 -2.0488021 40 O -1.4019222 0.0641274 -0.5255996 0.0074293 -1.8057020 -0.0855525 -0.5753916 -0.0890916 -2.0488021 41 O -1.6737720 -0.1643819 0.3368905 -0.2210800 -1.5338521 -0.4124064 0.3648513 -0.4537579 -2.0488021 42 O -1.4019222 -0.0641274 -0.5255996 -0.0074293 -1.8057020 0.0855525 -0.5753916 0.0890916 -2.0488021 43 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 44 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 45 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 46 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 47 Si 3.0972425 0.3102451 0.0000000 0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 48 Si 3.3963086 0.4831038 0.0000000 0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 49 Si 3.0972425 -0.3102451 0.0000000 -0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 50 Si 3.9338358 0.1725695 0.0000000 0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 51 Si 3.3963086 -0.4831038 0.0000000 -0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 52 Si 3.3963086 -0.4831038 0.0000000 -0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 53 Si 3.9338358 0.1725695 0.0000000 0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 54 Si 3.0972425 0.3102451 0.0000000 0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 55 Si 3.9338358 -0.1725695 0.0000000 -0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 56 Si 3.9338358 -0.1725695 0.0000000 -0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 57 Si 3.0972425 -0.3102451 0.0000000 -0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 58 Si 3.3963086 0.4831038 0.0000000 0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 ---------------------------------------------------------------------------- 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: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 704 Number of blocks in projector: 334 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 370 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 106 Use standard eigh solver. Tree of FC basis block matrices: - (704, 680), data: False |-- (106, 101), data: True |-- (228, 224), data: True |-- (370, 355), data: True ----- Solver_atoms: 1 -- 58 / 58 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.329 Solver_block: 200 / 320 - Time: 0.329 Solver_block: 300 / 320 - Time: 0.329 Solver_block: 320 / 320 - Time: 0.082 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.079 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 704 Number of blocks in projector: 334 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 370 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 106 Use standard eigh solver. Tree of FC basis block matrices: - (704, 680), data: False |-- (106, 101), data: True |-- (228, 224), data: True |-- (370, 355), 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 21:08:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:08:43]------------------------- 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): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6/mcc (192) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.244826612184280 0.000000000000000 0.000000000000000 b -4.622413306092140 8.006254699734015 0.000000000000000 c 0.000000000000000 0.000000000000000 9.253359460000000 Atomic positions (fractional): 1 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 2 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 3 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 4 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 5 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 7 O 0.23674690337829 0.92616109391771 0.50000000000000 15.999 8 O 0.92616109391771 0.68941419053942 0.50000000000000 15.999 9 O 0.07383890608229 0.31058580946058 0.50000000000000 15.999 10 O 0.68941419053942 0.76325309662171 0.50000000000000 15.999 11 O 0.92616109391771 0.23674690337829 0.00000000000000 15.999 12 O 0.76325309662171 0.07383890608229 0.50000000000000 15.999 13 O 0.31058580946058 0.23674690337829 0.50000000000000 15.999 14 O 0.23674690337829 0.31058580946058 0.00000000000000 15.999 15 O 0.68941419053942 0.92616109391771 0.00000000000000 15.999 16 O 0.31058580946058 0.07383890608229 0.00000000000000 15.999 17 O 0.76325309662171 0.68941419053942 0.00000000000000 15.999 18 O 0.07383890608229 0.76325309662171 0.00000000000000 15.999 19 O 0.85462880189985 0.35417641349248 0.35415951501159 15.999 20 O 0.49954761159263 0.14537119810016 0.35415951501159 15.999 21 O 0.64582358650752 0.50045238840737 0.35415951501159 15.999 22 O 0.35417641349248 0.49954761159263 0.35415951501159 15.999 23 O 0.35417641349248 0.85462880189985 0.85415951501159 15.999 24 O 0.85462880189985 0.50045238840737 0.85415951501159 15.999 25 O 0.49954761159263 0.35417641349248 0.85415951501159 15.999 26 O 0.50045238840737 0.64582358650752 0.85415951501159 15.999 27 O 0.14537119810016 0.49954761159263 0.85415951501159 15.999 28 O 0.49954761159263 0.14537119810016 0.64584048498841 15.999 29 O 0.85462880189985 0.35417641349248 0.64584048498841 15.999 30 O 0.64582358650752 0.14537119810016 0.85415951501159 15.999 31 O 0.64582358650752 0.50045238840737 0.64584048498841 15.999 32 O 0.35417641349248 0.49954761159263 0.64584048498841 15.999 33 O 0.50045238840737 0.85462880189985 0.64584048498841 15.999 34 O 0.14537119810016 0.64582358650752 0.64584048498841 15.999 35 O 0.64582358650752 0.14537119810016 0.14584048498841 15.999 36 O 0.14537119810016 0.49954761159263 0.14584048498841 15.999 37 O 0.50045238840737 0.64582358650752 0.14584048498841 15.999 38 O 0.49954761159263 0.35417641349248 0.14584048498841 15.999 39 O 0.85462880189985 0.50045238840737 0.14584048498841 15.999 40 O 0.50045238840737 0.85462880189985 0.35415951501159 15.999 41 O 0.14537119810016 0.64582358650752 0.35415951501159 15.999 42 O 0.35417641349248 0.85462880189985 0.14584048498841 15.999 43 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 44 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 45 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 46 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 47 Si 0.72722384142112 0.11587149409507 0.00000000000000 28.085 48 Si 0.88412850590493 0.27277615857888 0.50000000000000 28.085 49 Si 0.38864765267395 0.11587149409507 0.50000000000000 28.085 50 Si 0.11587149409507 0.38864765267395 0.00000000000000 28.085 51 Si 0.61135234732605 0.72722384142112 0.00000000000000 28.085 52 Si 0.38864765267395 0.27277615857888 0.00000000000000 28.085 53 Si 0.88412850590493 0.61135234732605 0.00000000000000 28.085 54 Si 0.27277615857888 0.88412850590493 0.00000000000000 28.085 55 Si 0.72722384142112 0.61135234732605 0.50000000000000 28.085 56 Si 0.27277615857888 0.38864765267395 0.50000000000000 28.085 57 Si 0.61135234732605 0.88412850590493 0.50000000000000 28.085 58 Si 0.11587149409507 0.72722384142112 0.50000000000000 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.244826612184280 0.000000000000000 0.000000000000000 b -4.622413306092140 8.006254699734015 0.000000000000000 c 0.000000000000000 0.000000000000000 9.253359460000000 Atomic positions (fractional): 1 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 1 2 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 > 2 3 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 3 4 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 4 5 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 > 5 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 6 7 O 0.23674690337829 0.92616109391771 0.50000000000000 15.999 > 7 8 O 0.92616109391771 0.68941419053942 0.50000000000000 15.999 > 8 9 O 0.07383890608229 0.31058580946058 0.50000000000000 15.999 > 9 10 O 0.68941419053942 0.76325309662171 0.50000000000000 15.999 > 10 11 O 0.92616109391771 0.23674690337829 0.00000000000000 15.999 > 11 12 O 0.76325309662171 0.07383890608229 0.50000000000000 15.999 > 12 13 O 0.31058580946058 0.23674690337829 0.50000000000000 15.999 > 13 14 O 0.23674690337829 0.31058580946058 0.00000000000000 15.999 > 14 15 O 0.68941419053942 0.92616109391771 0.00000000000000 15.999 > 15 16 O 0.31058580946058 0.07383890608229 0.00000000000000 15.999 > 16 17 O 0.76325309662171 0.68941419053942 0.00000000000000 15.999 > 17 18 O 0.07383890608229 0.76325309662171 0.00000000000000 15.999 > 18 19 O 0.85462880189985 0.35417641349248 0.35415951501159 15.999 > 19 20 O 0.49954761159263 0.14537119810016 0.35415951501159 15.999 > 20 21 O 0.64582358650752 0.50045238840737 0.35415951501159 15.999 > 21 22 O 0.35417641349248 0.49954761159263 0.35415951501159 15.999 > 22 23 O 0.35417641349248 0.85462880189985 0.85415951501159 15.999 > 23 24 O 0.85462880189985 0.50045238840737 0.85415951501159 15.999 > 24 25 O 0.49954761159263 0.35417641349248 0.85415951501159 15.999 > 25 26 O 0.50045238840737 0.64582358650752 0.85415951501159 15.999 > 26 27 O 0.14537119810016 0.49954761159263 0.85415951501159 15.999 > 27 28 O 0.49954761159263 0.14537119810016 0.64584048498841 15.999 > 28 29 O 0.85462880189985 0.35417641349248 0.64584048498841 15.999 > 29 30 O 0.64582358650752 0.14537119810016 0.85415951501159 15.999 > 30 31 O 0.64582358650752 0.50045238840737 0.64584048498841 15.999 > 31 32 O 0.35417641349248 0.49954761159263 0.64584048498841 15.999 > 32 33 O 0.50045238840737 0.85462880189985 0.64584048498841 15.999 > 33 34 O 0.14537119810016 0.64582358650752 0.64584048498841 15.999 > 34 35 O 0.64582358650752 0.14537119810016 0.14584048498841 15.999 > 35 36 O 0.14537119810016 0.49954761159263 0.14584048498841 15.999 > 36 37 O 0.50045238840737 0.64582358650752 0.14584048498841 15.999 > 37 38 O 0.49954761159263 0.35417641349248 0.14584048498841 15.999 > 38 39 O 0.85462880189985 0.50045238840737 0.14584048498841 15.999 > 39 40 O 0.50045238840737 0.85462880189985 0.35415951501159 15.999 > 40 41 O 0.14537119810016 0.64582358650752 0.35415951501159 15.999 > 41 42 O 0.35417641349248 0.85462880189985 0.14584048498841 15.999 > 42 43 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 > 43 44 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 44 45 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 > 45 46 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 46 47 Si 0.72722384142112 0.11587149409507 0.00000000000000 28.085 > 47 48 Si 0.88412850590493 0.27277615857888 0.50000000000000 28.085 > 48 49 Si 0.38864765267395 0.11587149409507 0.50000000000000 28.085 > 49 50 Si 0.11587149409507 0.38864765267395 0.00000000000000 28.085 > 50 51 Si 0.61135234732605 0.72722384142112 0.00000000000000 28.085 > 51 52 Si 0.38864765267395 0.27277615857888 0.00000000000000 28.085 > 52 53 Si 0.88412850590493 0.61135234732605 0.00000000000000 28.085 > 53 54 Si 0.27277615857888 0.88412850590493 0.00000000000000 28.085 > 54 55 Si 0.72722384142112 0.61135234732605 0.50000000000000 28.085 > 55 56 Si 0.27277615857888 0.38864765267395 0.50000000000000 28.085 > 56 57 Si 0.61135234732605 0.88412850590493 0.50000000000000 28.085 > 57 58 Si 0.11587149409507 0.72722384142112 0.50000000000000 28.085 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5433519 0.0000000 0.0000000 -0.0000000 2.5433519 0.0000000 0.0000000 0.0000000 2.5395793 -------------------------- Born effective charges -------------------------- 1 Be 1.2549873 0.0000000 0.0000000 -0.0000000 2.2097685 0.0000000 -0.0000000 -0.0000000 2.1346773 2 Be 1.9710732 -0.4134323 0.0000000 -0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 3 Be 1.9710732 0.4134323 0.0000000 0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 4 Be 1.2549873 0.0000000 0.0000000 -0.0000000 2.2097685 0.0000000 -0.0000000 -0.0000000 2.1346773 5 Be 1.9710732 -0.4134323 0.0000000 -0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 6 Be 1.9710732 0.4134323 0.0000000 0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 7 O -1.1611549 -0.5092872 0.0000000 -0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 8 O -3.0628023 -0.6105314 0.0000000 -0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 9 O -3.0628023 -0.6105314 0.0000000 -0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 10 O -2.1996586 1.0869656 0.0000000 1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 11 O -2.1996586 -1.0869656 0.0000000 -1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 12 O -1.1611549 -0.5092872 0.0000000 -0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 13 O -2.1996586 1.0869656 0.0000000 1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 14 O -3.0628023 0.6105314 0.0000000 0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 15 O -1.1611549 0.5092872 0.0000000 0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 16 O -1.1611549 0.5092872 0.0000000 0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 17 O -3.0628023 0.6105314 0.0000000 0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 18 O -2.1996586 -1.0869656 0.0000000 -1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 19 O -1.6737720 -0.1643819 -0.3368905 -0.2210800 -1.5338521 0.4124064 -0.3648513 0.4537579 -2.0488021 20 O -1.4019222 0.0641274 0.5255996 0.0074293 -1.8057020 0.0855525 0.5753916 0.0890916 -2.0488021 21 O -1.7357420 0.1853016 -0.1887091 0.1286036 -1.4718822 -0.4979589 -0.2105402 -0.5428495 -2.0488021 22 O -1.7357420 0.1853016 0.1887091 0.1286036 -1.4718822 0.4979589 0.2105402 0.5428495 -2.0488021 23 O -1.4019222 -0.0641274 0.5255996 -0.0074293 -1.8057020 -0.0855525 0.5753916 -0.0890916 -2.0488021 24 O -1.7357420 -0.1853016 0.1887091 -0.1286036 -1.4718822 -0.4979589 0.2105402 -0.5428495 -2.0488021 25 O -1.6737720 0.1643819 0.3368905 0.2210800 -1.5338521 0.4124064 0.3648513 0.4537579 -2.0488021 26 O -1.6737720 0.1643819 -0.3368905 0.2210800 -1.5338521 -0.4124064 -0.3648513 -0.4537579 -2.0488021 27 O -1.7357420 -0.1853016 -0.1887091 -0.1286036 -1.4718822 0.4979589 -0.2105402 0.5428495 -2.0488021 28 O -1.4019222 0.0641274 -0.5255996 0.0074293 -1.8057020 -0.0855525 -0.5753916 -0.0890916 -2.0488021 29 O -1.6737720 -0.1643819 0.3368905 -0.2210800 -1.5338521 -0.4124064 0.3648513 -0.4537579 -2.0488021 30 O -1.4019222 -0.0641274 -0.5255996 -0.0074293 -1.8057020 0.0855525 -0.5753916 0.0890916 -2.0488021 31 O -1.7357420 0.1853016 0.1887091 0.1286036 -1.4718822 0.4979589 0.2105402 0.5428495 -2.0488021 32 O -1.7357420 0.1853016 -0.1887091 0.1286036 -1.4718822 -0.4979589 -0.2105402 -0.5428495 -2.0488021 33 O -1.4019222 0.0641274 0.5255996 0.0074293 -1.8057020 0.0855525 0.5753916 0.0890916 -2.0488021 34 O -1.6737720 -0.1643819 -0.3368905 -0.2210800 -1.5338521 0.4124064 -0.3648513 0.4537579 -2.0488021 35 O -1.4019222 -0.0641274 0.5255996 -0.0074293 -1.8057020 -0.0855525 0.5753916 -0.0890916 -2.0488021 36 O -1.7357420 -0.1853016 0.1887091 -0.1286036 -1.4718822 -0.4979589 0.2105402 -0.5428495 -2.0488021 37 O -1.6737720 0.1643819 0.3368905 0.2210800 -1.5338521 0.4124064 0.3648513 0.4537579 -2.0488021 38 O -1.6737720 0.1643819 -0.3368905 0.2210800 -1.5338521 -0.4124064 -0.3648513 -0.4537579 -2.0488021 39 O -1.7357420 -0.1853016 -0.1887091 -0.1286036 -1.4718822 0.4979589 -0.2105402 0.5428495 -2.0488021 40 O -1.4019222 0.0641274 -0.5255996 0.0074293 -1.8057020 -0.0855525 -0.5753916 -0.0890916 -2.0488021 41 O -1.6737720 -0.1643819 0.3368905 -0.2210800 -1.5338521 -0.4124064 0.3648513 -0.4537579 -2.0488021 42 O -1.4019222 -0.0641274 -0.5255996 -0.0074293 -1.8057020 0.0855525 -0.5753916 0.0890916 -2.0488021 43 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 44 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 45 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 46 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 47 Si 3.0972425 0.3102451 0.0000000 0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 48 Si 3.3963086 0.4831038 0.0000000 0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 49 Si 3.0972425 -0.3102451 0.0000000 -0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 50 Si 3.9338358 0.1725695 0.0000000 0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 51 Si 3.3963086 -0.4831038 0.0000000 -0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 52 Si 3.3963086 -0.4831038 0.0000000 -0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 53 Si 3.9338358 0.1725695 0.0000000 0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 54 Si 3.0972425 0.3102451 0.0000000 0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 55 Si 3.9338358 -0.1725695 0.0000000 -0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 56 Si 3.9338358 -0.1725695 0.0000000 -0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 57 Si 3.0972425 -0.3102451 0.0000000 -0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 58 Si 3.3963086 0.4831038 0.0000000 0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 21:08:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:08:53]------------------------- 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): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6/mcc (192) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.244826612184280 0.000000000000000 0.000000000000000 b -4.622413306092140 8.006254699734015 0.000000000000000 c 0.000000000000000 0.000000000000000 9.253359460000000 Atomic positions (fractional): 1 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 2 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 3 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 4 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 5 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 7 O 0.23674690337829 0.92616109391771 0.50000000000000 15.999 8 O 0.92616109391771 0.68941419053942 0.50000000000000 15.999 9 O 0.07383890608229 0.31058580946058 0.50000000000000 15.999 10 O 0.68941419053942 0.76325309662171 0.50000000000000 15.999 11 O 0.92616109391771 0.23674690337829 0.00000000000000 15.999 12 O 0.76325309662171 0.07383890608229 0.50000000000000 15.999 13 O 0.31058580946058 0.23674690337829 0.50000000000000 15.999 14 O 0.23674690337829 0.31058580946058 0.00000000000000 15.999 15 O 0.68941419053942 0.92616109391771 0.00000000000000 15.999 16 O 0.31058580946058 0.07383890608229 0.00000000000000 15.999 17 O 0.76325309662171 0.68941419053942 0.00000000000000 15.999 18 O 0.07383890608229 0.76325309662171 0.00000000000000 15.999 19 O 0.85462880189985 0.35417641349248 0.35415951501159 15.999 20 O 0.49954761159263 0.14537119810016 0.35415951501159 15.999 21 O 0.64582358650752 0.50045238840737 0.35415951501159 15.999 22 O 0.35417641349248 0.49954761159263 0.35415951501159 15.999 23 O 0.35417641349248 0.85462880189985 0.85415951501159 15.999 24 O 0.85462880189985 0.50045238840737 0.85415951501159 15.999 25 O 0.49954761159263 0.35417641349248 0.85415951501159 15.999 26 O 0.50045238840737 0.64582358650752 0.85415951501159 15.999 27 O 0.14537119810016 0.49954761159263 0.85415951501159 15.999 28 O 0.49954761159263 0.14537119810016 0.64584048498841 15.999 29 O 0.85462880189985 0.35417641349248 0.64584048498841 15.999 30 O 0.64582358650752 0.14537119810016 0.85415951501159 15.999 31 O 0.64582358650752 0.50045238840737 0.64584048498841 15.999 32 O 0.35417641349248 0.49954761159263 0.64584048498841 15.999 33 O 0.50045238840737 0.85462880189985 0.64584048498841 15.999 34 O 0.14537119810016 0.64582358650752 0.64584048498841 15.999 35 O 0.64582358650752 0.14537119810016 0.14584048498841 15.999 36 O 0.14537119810016 0.49954761159263 0.14584048498841 15.999 37 O 0.50045238840737 0.64582358650752 0.14584048498841 15.999 38 O 0.49954761159263 0.35417641349248 0.14584048498841 15.999 39 O 0.85462880189985 0.50045238840737 0.14584048498841 15.999 40 O 0.50045238840737 0.85462880189985 0.35415951501159 15.999 41 O 0.14537119810016 0.64582358650752 0.35415951501159 15.999 42 O 0.35417641349248 0.85462880189985 0.14584048498841 15.999 43 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 44 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 45 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 46 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 47 Si 0.72722384142112 0.11587149409507 0.00000000000000 28.085 48 Si 0.88412850590493 0.27277615857888 0.50000000000000 28.085 49 Si 0.38864765267395 0.11587149409507 0.50000000000000 28.085 50 Si 0.11587149409507 0.38864765267395 0.00000000000000 28.085 51 Si 0.61135234732605 0.72722384142112 0.00000000000000 28.085 52 Si 0.38864765267395 0.27277615857888 0.00000000000000 28.085 53 Si 0.88412850590493 0.61135234732605 0.00000000000000 28.085 54 Si 0.27277615857888 0.88412850590493 0.00000000000000 28.085 55 Si 0.72722384142112 0.61135234732605 0.50000000000000 28.085 56 Si 0.27277615857888 0.38864765267395 0.50000000000000 28.085 57 Si 0.61135234732605 0.88412850590493 0.50000000000000 28.085 58 Si 0.11587149409507 0.72722384142112 0.50000000000000 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.244826612184280 0.000000000000000 0.000000000000000 b -4.622413306092140 8.006254699734015 0.000000000000000 c 0.000000000000000 0.000000000000000 9.253359460000000 Atomic positions (fractional): 1 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 1 2 Be 0.50000000000000 0.50000000000000 0.25000000000000 9.012 > 2 3 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 3 4 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 4 5 Be 0.50000000000000 0.50000000000000 0.75000000000000 9.012 > 5 6 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 6 7 O 0.23674690337829 0.92616109391771 0.50000000000000 15.999 > 7 8 O 0.92616109391771 0.68941419053942 0.50000000000000 15.999 > 8 9 O 0.07383890608229 0.31058580946058 0.50000000000000 15.999 > 9 10 O 0.68941419053942 0.76325309662171 0.50000000000000 15.999 > 10 11 O 0.92616109391771 0.23674690337829 0.00000000000000 15.999 > 11 12 O 0.76325309662171 0.07383890608229 0.50000000000000 15.999 > 12 13 O 0.31058580946058 0.23674690337829 0.50000000000000 15.999 > 13 14 O 0.23674690337829 0.31058580946058 0.00000000000000 15.999 > 14 15 O 0.68941419053942 0.92616109391771 0.00000000000000 15.999 > 15 16 O 0.31058580946058 0.07383890608229 0.00000000000000 15.999 > 16 17 O 0.76325309662171 0.68941419053942 0.00000000000000 15.999 > 17 18 O 0.07383890608229 0.76325309662171 0.00000000000000 15.999 > 18 19 O 0.85462880189985 0.35417641349248 0.35415951501159 15.999 > 19 20 O 0.49954761159263 0.14537119810016 0.35415951501159 15.999 > 20 21 O 0.64582358650752 0.50045238840737 0.35415951501159 15.999 > 21 22 O 0.35417641349248 0.49954761159263 0.35415951501159 15.999 > 22 23 O 0.35417641349248 0.85462880189985 0.85415951501159 15.999 > 23 24 O 0.85462880189985 0.50045238840737 0.85415951501159 15.999 > 24 25 O 0.49954761159263 0.35417641349248 0.85415951501159 15.999 > 25 26 O 0.50045238840737 0.64582358650752 0.85415951501159 15.999 > 26 27 O 0.14537119810016 0.49954761159263 0.85415951501159 15.999 > 27 28 O 0.49954761159263 0.14537119810016 0.64584048498841 15.999 > 28 29 O 0.85462880189985 0.35417641349248 0.64584048498841 15.999 > 29 30 O 0.64582358650752 0.14537119810016 0.85415951501159 15.999 > 30 31 O 0.64582358650752 0.50045238840737 0.64584048498841 15.999 > 31 32 O 0.35417641349248 0.49954761159263 0.64584048498841 15.999 > 32 33 O 0.50045238840737 0.85462880189985 0.64584048498841 15.999 > 33 34 O 0.14537119810016 0.64582358650752 0.64584048498841 15.999 > 34 35 O 0.64582358650752 0.14537119810016 0.14584048498841 15.999 > 35 36 O 0.14537119810016 0.49954761159263 0.14584048498841 15.999 > 36 37 O 0.50045238840737 0.64582358650752 0.14584048498841 15.999 > 37 38 O 0.49954761159263 0.35417641349248 0.14584048498841 15.999 > 38 39 O 0.85462880189985 0.50045238840737 0.14584048498841 15.999 > 39 40 O 0.50045238840737 0.85462880189985 0.35415951501159 15.999 > 40 41 O 0.14537119810016 0.64582358650752 0.35415951501159 15.999 > 41 42 O 0.35417641349248 0.85462880189985 0.14584048498841 15.999 > 42 43 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 > 43 44 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 44 45 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 > 45 46 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 46 47 Si 0.72722384142112 0.11587149409507 0.00000000000000 28.085 > 47 48 Si 0.88412850590493 0.27277615857888 0.50000000000000 28.085 > 48 49 Si 0.38864765267395 0.11587149409507 0.50000000000000 28.085 > 49 50 Si 0.11587149409507 0.38864765267395 0.00000000000000 28.085 > 50 51 Si 0.61135234732605 0.72722384142112 0.00000000000000 28.085 > 51 52 Si 0.38864765267395 0.27277615857888 0.00000000000000 28.085 > 52 53 Si 0.88412850590493 0.61135234732605 0.00000000000000 28.085 > 53 54 Si 0.27277615857888 0.88412850590493 0.00000000000000 28.085 > 54 55 Si 0.72722384142112 0.61135234732605 0.50000000000000 28.085 > 55 56 Si 0.27277615857888 0.38864765267395 0.50000000000000 28.085 > 56 57 Si 0.61135234732605 0.88412850590493 0.50000000000000 28.085 > 57 58 Si 0.11587149409507 0.72722384142112 0.50000000000000 28.085 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5433519 0.0000000 0.0000000 -0.0000000 2.5433519 0.0000000 0.0000000 0.0000000 2.5395793 -------------------------- Born effective charges -------------------------- 1 Be 1.2549873 0.0000000 0.0000000 -0.0000000 2.2097685 0.0000000 -0.0000000 -0.0000000 2.1346773 2 Be 1.9710732 -0.4134323 0.0000000 -0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 3 Be 1.9710732 0.4134323 0.0000000 0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 4 Be 1.2549873 0.0000000 0.0000000 -0.0000000 2.2097685 0.0000000 -0.0000000 -0.0000000 2.1346773 5 Be 1.9710732 -0.4134323 0.0000000 -0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 6 Be 1.9710732 0.4134323 0.0000000 0.4134323 1.4936826 0.0000000 -0.0000000 -0.0000000 2.1346773 7 O -1.1611549 -0.5092872 0.0000000 -0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 8 O -3.0628023 -0.6105314 0.0000000 -0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 9 O -3.0628023 -0.6105314 0.0000000 -0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 10 O -2.1996586 1.0869656 0.0000000 1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 11 O -2.1996586 -1.0869656 0.0000000 -1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 12 O -1.1611549 -0.5092872 0.0000000 -0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 13 O -2.1996586 1.0869656 0.0000000 1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 14 O -3.0628023 0.6105314 0.0000000 0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 15 O -1.1611549 0.5092872 0.0000000 0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 16 O -1.1611549 0.5092872 0.0000000 0.4873852 -3.1212556 0.0000000 -0.0000000 -0.0000000 -1.0356043 17 O -3.0628023 0.6105314 0.0000000 0.5886294 -1.2196082 0.0000000 -0.0000000 -0.0000000 -1.0356043 18 O -2.1996586 -1.0869656 0.0000000 -1.1088676 -2.0827519 0.0000000 -0.0000000 -0.0000000 -1.0356043 19 O -1.6737720 -0.1643819 -0.3368905 -0.2210800 -1.5338521 0.4124064 -0.3648513 0.4537579 -2.0488021 20 O -1.4019222 0.0641274 0.5255996 0.0074293 -1.8057020 0.0855525 0.5753916 0.0890916 -2.0488021 21 O -1.7357420 0.1853016 -0.1887091 0.1286036 -1.4718822 -0.4979589 -0.2105402 -0.5428495 -2.0488021 22 O -1.7357420 0.1853016 0.1887091 0.1286036 -1.4718822 0.4979589 0.2105402 0.5428495 -2.0488021 23 O -1.4019222 -0.0641274 0.5255996 -0.0074293 -1.8057020 -0.0855525 0.5753916 -0.0890916 -2.0488021 24 O -1.7357420 -0.1853016 0.1887091 -0.1286036 -1.4718822 -0.4979589 0.2105402 -0.5428495 -2.0488021 25 O -1.6737720 0.1643819 0.3368905 0.2210800 -1.5338521 0.4124064 0.3648513 0.4537579 -2.0488021 26 O -1.6737720 0.1643819 -0.3368905 0.2210800 -1.5338521 -0.4124064 -0.3648513 -0.4537579 -2.0488021 27 O -1.7357420 -0.1853016 -0.1887091 -0.1286036 -1.4718822 0.4979589 -0.2105402 0.5428495 -2.0488021 28 O -1.4019222 0.0641274 -0.5255996 0.0074293 -1.8057020 -0.0855525 -0.5753916 -0.0890916 -2.0488021 29 O -1.6737720 -0.1643819 0.3368905 -0.2210800 -1.5338521 -0.4124064 0.3648513 -0.4537579 -2.0488021 30 O -1.4019222 -0.0641274 -0.5255996 -0.0074293 -1.8057020 0.0855525 -0.5753916 0.0890916 -2.0488021 31 O -1.7357420 0.1853016 0.1887091 0.1286036 -1.4718822 0.4979589 0.2105402 0.5428495 -2.0488021 32 O -1.7357420 0.1853016 -0.1887091 0.1286036 -1.4718822 -0.4979589 -0.2105402 -0.5428495 -2.0488021 33 O -1.4019222 0.0641274 0.5255996 0.0074293 -1.8057020 0.0855525 0.5753916 0.0890916 -2.0488021 34 O -1.6737720 -0.1643819 -0.3368905 -0.2210800 -1.5338521 0.4124064 -0.3648513 0.4537579 -2.0488021 35 O -1.4019222 -0.0641274 0.5255996 -0.0074293 -1.8057020 -0.0855525 0.5753916 -0.0890916 -2.0488021 36 O -1.7357420 -0.1853016 0.1887091 -0.1286036 -1.4718822 -0.4979589 0.2105402 -0.5428495 -2.0488021 37 O -1.6737720 0.1643819 0.3368905 0.2210800 -1.5338521 0.4124064 0.3648513 0.4537579 -2.0488021 38 O -1.6737720 0.1643819 -0.3368905 0.2210800 -1.5338521 -0.4124064 -0.3648513 -0.4537579 -2.0488021 39 O -1.7357420 -0.1853016 -0.1887091 -0.1286036 -1.4718822 0.4979589 -0.2105402 0.5428495 -2.0488021 40 O -1.4019222 0.0641274 -0.5255996 0.0074293 -1.8057020 -0.0855525 -0.5753916 -0.0890916 -2.0488021 41 O -1.6737720 -0.1643819 0.3368905 -0.2210800 -1.5338521 -0.4124064 0.3648513 -0.4537579 -2.0488021 42 O -1.4019222 -0.0641274 -0.5255996 -0.0074293 -1.8057020 0.0855525 -0.5753916 0.0890916 -2.0488021 43 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 44 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 45 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 46 Al 3.0205344 0.0000000 0.0000000 -0.0000000 3.0205344 0.0000000 -0.0000000 -0.0000000 2.9911077 47 Si 3.0972425 0.3102451 0.0000000 0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 48 Si 3.3963086 0.4831038 0.0000000 0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 49 Si 3.0972425 -0.3102451 0.0000000 -0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 50 Si 3.9338358 0.1725695 0.0000000 0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 51 Si 3.3963086 -0.4831038 0.0000000 -0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 52 Si 3.3963086 -0.4831038 0.0000000 -0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 53 Si 3.9338358 0.1725695 0.0000000 0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 54 Si 3.0972425 0.3102451 0.0000000 0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 55 Si 3.9338358 -0.1725695 0.0000000 -0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 56 Si 3.9338358 -0.1725695 0.0000000 -0.1727623 3.0177554 0.0000000 -0.0000000 -0.0000000 3.0688339 57 Si 3.0972425 -0.3102451 0.0000000 -0.3104379 3.8543488 0.0000000 -0.0000000 -0.0000000 3.0688339 58 Si 3.3963086 0.4831038 0.0000000 0.4829110 3.5552826 0.0000000 -0.0000000 -0.0000000 3.0688339 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) 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 ... [ 6 6 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: 0.47, Number of G-points: 315, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/21) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 21 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 3.738 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.793 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.437 ( 0.000 0.000 0.000) 0.000 5.437 ( 0.000 0.000 0.000) 0.000 5.518 ( 0.000 0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 5.974 ( 0.000 0.000 0.000) 0.000 6.266 ( 0.000 0.000 0.000) 0.000 6.300 ( 0.000 0.000 0.000) 0.000 6.366 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.539 ( 0.000 0.000 0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.390 ( 0.000 0.000 0.000) 0.000 7.390 ( 0.000 0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.787 ( 0.000 0.000 0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 8.205 ( 0.000 0.000 0.000) 0.000 8.205 ( 0.000 0.000 0.000) 0.000 8.468 ( 0.000 0.000 0.000) 0.000 8.593 ( 0.000 0.000 0.000) 0.000 8.622 ( 0.000 0.000 0.000) 0.000 8.647 ( 0.000 0.000 0.000) 0.000 8.647 ( 0.000 0.000 0.000) 0.000 8.852 ( 0.000 0.000 0.000) 0.000 8.889 ( 0.000 0.000 0.000) 0.000 8.889 ( 0.000 0.000 0.000) 0.000 9.011 ( 0.000 0.000 0.000) 0.000 9.011 ( 0.000 0.000 0.000) 0.000 9.230 ( 0.000 0.000 0.000) 0.000 9.247 ( 0.000 0.000 0.000) 0.000 9.703 ( 0.000 0.000 0.000) 0.000 9.850 ( 0.000 0.000 0.000) 0.000 9.850 ( 0.000 0.000 0.000) 0.000 10.029 ( 0.000 0.000 0.000) 0.000 10.029 ( 0.000 0.000 0.000) 0.000 10.229 ( 0.000 0.000 0.000) 0.000 10.229 ( 0.000 0.000 0.000) 0.000 10.559 ( 0.000 0.000 0.000) 0.000 10.915 ( 0.000 0.000 0.000) 0.000 10.915 ( 0.000 0.000 0.000) 0.000 10.963 ( 0.000 0.000 0.000) 0.000 10.963 ( 0.000 0.000 0.000) 0.000 11.112 ( 0.000 0.000 0.000) 0.000 11.179 ( 0.000 0.000 0.000) 0.000 11.179 ( 0.000 0.000 0.000) 0.000 11.552 ( 0.000 0.000 0.000) 0.000 12.021 ( 0.000 0.000 0.000) 0.000 12.051 ( 0.000 0.000 0.000) 0.000 12.155 ( 0.000 0.000 0.000) 0.000 12.155 ( 0.000 0.000 0.000) 0.000 12.255 ( 0.000 0.000 0.000) 0.000 12.255 ( 0.000 0.000 0.000) 0.000 12.573 ( 0.000 0.000 0.000) 0.000 12.655 ( 0.000 0.000 0.000) 0.000 12.861 ( 0.000 0.000 0.000) 0.000 12.861 ( 0.000 0.000 0.000) 0.000 13.064 ( 0.000 0.000 0.000) 0.000 13.064 ( 0.000 0.000 0.000) 0.000 13.078 ( 0.000 0.000 0.000) 0.000 13.446 ( 0.000 0.000 0.000) 0.000 13.446 ( 0.000 0.000 0.000) 0.000 13.780 ( 0.000 0.000 0.000) 0.000 14.056 ( 0.000 0.000 0.000) 0.000 14.056 ( 0.000 0.000 0.000) 0.000 14.302 ( 0.000 0.000 0.000) 0.000 14.713 ( 0.000 0.000 0.000) 0.000 14.955 ( 0.000 0.000 0.000) 0.000 14.955 ( 0.000 0.000 0.000) 0.000 14.987 ( 0.000 0.000 0.000) 0.000 15.025 ( 0.000 0.000 0.000) 0.000 15.025 ( 0.000 0.000 0.000) 0.000 15.140 ( 0.000 0.000 0.000) 0.000 15.599 ( 0.000 0.000 0.000) 0.000 15.599 ( 0.000 0.000 0.000) 0.000 15.693 ( 0.000 0.000 0.000) 0.000 15.693 ( 0.000 0.000 0.000) 0.000 15.891 ( 0.000 0.000 0.000) 0.000 16.165 ( 0.000 0.000 0.000) 0.000 16.224 ( 0.000 0.000 0.000) 0.000 16.224 ( 0.000 0.000 0.000) 0.000 17.108 ( 0.000 0.000 0.000) 0.000 17.186 ( 0.000 0.000 0.000) 0.000 17.186 ( 0.000 0.000 0.000) 0.000 17.334 ( 0.000 0.000 0.000) 0.000 17.337 ( 0.000 0.000 0.000) 0.000 17.337 ( 0.000 0.000 0.000) 0.000 17.839 ( 0.000 0.000 0.000) 0.000 17.839 ( 0.000 0.000 0.000) 0.000 18.111 ( 0.000 0.000 0.000) 0.000 18.905 ( 0.000 0.000 0.000) 0.000 18.997 ( 0.000 0.000 0.000) 0.000 18.997 ( 0.000 0.000 0.000) 0.000 19.236 ( 0.000 0.000 0.000) 0.000 19.706 ( 0.000 0.000 0.000) 0.000 19.706 ( 0.000 0.000 0.000) 0.000 19.719 ( 0.000 0.000 0.000) 0.000 20.025 ( 0.000 0.000 0.000) 0.000 20.025 ( 0.000 0.000 0.000) 0.000 20.194 ( 0.000 0.000 0.000) 0.000 20.194 ( 0.000 0.000 0.000) 0.000 20.811 ( 0.000 0.000 0.000) 0.000 20.811 ( 0.000 0.000 0.000) 0.000 21.799 ( 0.000 0.000 0.000) 0.000 21.799 ( 0.000 0.000 0.000) 0.000 22.044 ( 0.000 0.000 0.000) 0.000 22.066 ( 0.000 0.000 0.000) 0.000 22.496 ( 0.000 0.000 0.000) 0.000 22.496 ( 0.000 0.000 0.000) 0.000 23.284 ( 0.000 0.000 0.000) 0.000 23.474 ( 0.000 0.000 0.000) 0.000 23.474 ( 0.000 0.000 0.000) 0.000 23.816 ( 0.000 0.000 0.000) 0.000 24.031 ( 0.000 0.000 0.000) 0.000 24.348 ( 0.000 0.000 0.000) 0.000 24.348 ( 0.000 0.000 0.000) 0.000 25.963 ( 0.000 0.000 0.000) 0.000 26.288 ( 0.000 0.000 0.000) 0.000 26.963 ( 0.000 0.000 0.000) 0.000 26.963 ( 0.000 0.000 0.000) 0.000 27.108 ( 0.000 0.000 0.000) 0.000 27.124 ( 0.000 0.000 0.000) 0.000 27.124 ( 0.000 0.000 0.000) 0.000 27.166 ( 0.000 0.000 0.000) 0.000 27.229 ( 0.000 0.000 0.000) 0.000 27.229 ( 0.000 0.000 0.000) 0.000 28.279 ( 0.000 0.000 0.000) 0.000 28.279 ( 0.000 0.000 0.000) 0.000 29.349 ( 0.000 0.000 0.000) 0.000 29.349 ( 0.000 0.000 0.000) 0.000 29.410 ( 0.000 0.000 0.000) 0.000 29.855 ( 0.000 0.000 0.000) 0.000 29.855 ( 0.000 0.000 0.000) 0.000 29.914 ( 0.000 0.000 0.000) 0.000 29.914 ( 0.000 0.000 0.000) 0.000 30.050 ( 0.000 0.000 0.000) 0.000 30.814 ( 0.000 0.000 0.000) 0.000 30.814 ( 0.000 0.000 0.000) 0.000 31.181 ( 0.000 0.000 0.000) 0.000 31.501 ( 0.000 0.000 0.000) 0.000 33.157 ( 0.000 0.000 0.000) 0.000 34.007 ( 0.000 0.000 0.000) 0.000 34.009 ( 0.000 0.000 0.000) 0.000 35.247 ( 0.000 0.000 0.000) 0.000 35.247 ( 0.000 0.000 0.000) 0.000 35.479 ( 0.000 0.000 0.000) 0.000 35.479 ( 0.000 0.000 0.000) 0.000 36.195 ( 0.000 0.000 0.000) 0.000 36.309 ( 0.000 0.000 0.000) 0.000 36.309 ( 0.000 0.000 0.000) 0.000 36.835 ( 0.000 0.000 0.000) 0.000 36.835 ( 0.000 0.000 0.000) 0.000 37.015 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/21) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 41.394 23.899 0.000) 47.797 1.208 ( 48.324 27.900 0.000) 55.800 2.236 ( 90.850 52.452 0.000) 104.904 3.683 ( -4.002 -2.311 0.000) 4.621 3.847 ( -13.541 -7.818 0.000) 15.636 4.001 ( -1.540 -0.889 0.000) 1.778 4.121 ( -2.406 -1.389 0.000) 2.778 4.128 ( -3.563 -2.057 0.000) 4.114 4.159 ( -1.960 -1.132 0.000) 2.263 4.360 ( 15.175 8.761 0.000) 17.523 4.386 ( 10.790 6.230 0.000) 12.459 4.463 ( 13.160 7.598 0.000) 15.196 4.830 ( 2.629 1.518 0.000) 3.036 5.266 ( -0.666 -0.384 0.000) 0.768 5.330 ( -8.240 -4.757 0.000) 9.514 5.336 ( 5.954 3.437 0.000) 6.875 5.361 ( -1.905 -1.100 0.000) 2.200 5.517 ( 4.074 2.352 0.000) 4.704 5.533 ( -5.863 -3.385 0.000) 6.770 5.575 ( 6.399 3.695 0.000) 7.389 5.629 ( -2.725 -1.573 0.000) 3.147 5.635 ( 14.396 8.311 0.000) 16.623 5.879 ( -12.196 -7.041 0.000) 14.083 5.957 ( -2.031 -1.173 0.000) 2.345 6.152 ( -11.924 -6.884 0.000) 13.768 6.435 ( 5.988 3.457 0.000) 6.915 6.509 ( 3.386 1.955 0.000) 3.910 6.551 ( 11.652 6.727 0.000) 13.455 6.652 ( 5.793 3.345 0.000) 6.690 6.800 ( 10.749 6.206 0.000) 12.412 7.268 ( -14.724 -8.501 0.000) 17.001 7.330 ( -5.357 -3.093 0.000) 6.186 7.339 ( -2.852 -1.646 0.000) 3.293 7.470 ( 6.478 3.740 0.000) 7.481 7.552 ( 7.452 4.302 0.000) 8.605 7.554 ( 0.723 0.418 0.000) 0.835 7.673 ( -12.188 -7.037 0.000) 14.074 8.161 ( 11.031 6.369 0.000) 12.738 8.184 ( 0.039 0.022 0.000) 0.045 8.232 ( 6.726 3.883 0.000) 7.766 8.348 ( -8.199 -4.734 0.000) 9.467 8.488 ( -12.041 -6.952 0.000) 13.904 8.662 ( 1.115 0.644 0.000) 1.287 8.710 ( 0.606 0.350 0.000) 0.699 8.745 ( -6.255 -3.611 0.000) 7.222 8.787 ( 13.642 7.876 0.000) 15.753 8.810 ( -2.256 -1.303 0.000) 2.605 8.960 ( 7.072 4.083 0.000) 8.166 9.011 ( -6.745 -3.894 0.000) 7.789 9.113 ( 2.135 1.233 0.000) 2.466 9.223 ( -1.905 -1.100 0.000) 2.200 9.299 ( 11.784 6.803 0.000) 13.606 9.689 ( 0.546 0.315 0.000) 0.630 9.763 ( -5.961 -3.442 0.000) 6.883 9.835 ( 0.779 0.450 0.000) 0.900 9.966 ( -4.919 -2.840 0.000) 5.680 10.097 ( 4.987 2.879 0.000) 5.759 10.359 ( 6.832 3.945 0.000) 7.889 10.379 ( 8.184 4.725 0.000) 9.450 10.557 ( -2.186 -1.262 0.000) 2.524 10.795 ( -16.469 -9.509 0.000) 19.017 10.812 ( -7.122 -4.112 0.000) 8.224 10.990 ( 1.991 1.150 0.000) 2.299 11.011 ( 4.765 2.751 0.000) 5.503 11.022 ( -7.760 -4.480 0.000) 8.961 11.124 ( -5.131 -2.963 0.000) 5.925 11.324 ( 4.798 2.770 0.000) 5.541 11.532 ( -0.977 -0.564 0.000) 1.129 11.875 ( -11.852 -6.843 0.000) 13.686 11.986 ( -2.525 -1.458 0.000) 2.916 12.098 ( 4.071 2.350 0.000) 4.700 12.113 ( -3.426 -1.978 0.000) 3.956 12.156 ( -7.891 -4.556 0.000) 9.112 12.294 ( 2.813 1.624 0.000) 3.248 12.309 ( -5.670 -3.274 0.000) 6.547 12.621 ( -2.667 -1.540 0.000) 3.080 12.810 ( -3.281 -1.894 0.000) 3.789 12.819 ( -10.904 -6.295 0.000) 12.591 13.020 ( -3.416 -1.973 0.000) 3.945 13.059 ( -0.512 -0.296 0.000) 0.591 13.455 ( 0.850 0.491 0.000) 0.982 13.489 ( 3.908 2.257 0.000) 4.513 13.698 ( -7.618 -4.398 0.000) 8.797 13.707 ( 35.617 20.564 0.000) 41.127 14.123 ( 5.019 2.898 0.000) 5.795 14.251 ( -2.203 -1.272 0.000) 2.544 14.434 ( -3.597 -2.077 0.000) 4.153 14.668 ( -2.861 -1.652 0.000) 3.303 14.801 ( -11.841 -6.837 0.000) 13.673 15.013 ( 1.902 1.098 0.000) 2.197 15.072 ( 0.584 0.337 0.000) 0.675 15.083 ( 5.762 3.326 0.000) 6.653 15.173 ( 5.870 3.389 0.000) 6.778 15.416 ( -9.642 -5.567 0.000) 11.133 15.562 ( -2.151 -1.242 0.000) 2.484 15.707 ( -0.133 -0.077 0.000) 0.154 15.764 ( 4.089 2.361 0.000) 4.721 15.911 ( 1.790 1.034 0.000) 2.067 16.076 ( -10.922 -6.306 0.000) 12.611 16.102 ( -9.555 -5.516 0.000) 11.033 16.186 ( 0.934 0.539 0.000) 1.079 16.520 ( -2.759 -1.593 0.000) 3.186 16.897 ( -9.312 -5.377 0.000) 10.753 17.239 ( -5.621 -3.245 0.000) 6.491 17.249 ( -2.177 -1.257 0.000) 2.513 17.320 ( -0.764 -0.441 0.000) 0.882 17.442 ( 9.527 5.500 0.000) 11.000 17.530 ( 2.494 1.440 0.000) 2.879 17.773 ( -5.146 -2.971 0.000) 5.942 17.794 ( -3.220 -1.859 0.000) 3.718 18.015 ( -6.440 -3.718 0.000) 7.436 18.735 ( -12.294 -7.098 0.000) 14.196 18.832 ( -12.504 -7.219 0.000) 14.439 19.110 ( -0.047 -0.027 0.000) 0.054 19.286 ( 3.130 1.807 0.000) 3.615 19.688 ( -2.412 -1.393 0.000) 2.785 19.742 ( 3.203 1.849 0.000) 3.699 19.859 ( 11.239 6.489 0.000) 12.977 20.136 ( 9.855 5.690 0.000) 11.380 20.204 ( 0.496 0.286 0.000) 0.572 20.425 ( 12.985 7.497 0.000) 14.993 20.661 ( -5.798 -3.348 0.000) 6.695 20.805 ( -0.527 -0.304 0.000) 0.608 20.888 ( 6.129 3.539 0.000) 7.078 21.333 ( -20.228 -11.679 0.000) 23.357 21.707 ( -3.599 -2.078 0.000) 4.156 21.976 ( -5.464 -3.155 0.000) 6.309 22.348 ( 10.141 5.855 0.000) 11.710 22.431 ( -4.181 -2.414 0.000) 4.828 22.862 ( 24.143 13.939 0.000) 27.878 23.453 ( -1.554 -0.897 0.000) 1.794 23.507 ( 2.602 1.502 0.000) 3.005 23.513 ( 15.214 8.784 0.000) 17.568 23.664 ( -11.828 -6.829 0.000) 13.658 24.004 ( -2.189 -1.264 0.000) 2.528 24.359 ( 0.470 0.272 0.000) 0.543 25.339 ( 7.362 4.250 0.000) 8.500 26.152 ( 15.042 8.684 0.000) 17.369 26.255 ( -2.879 -1.662 0.000) 3.324 26.892 ( -5.248 -3.030 0.000) 6.060 27.093 ( 10.496 6.060 0.000) 12.120 27.108 ( 0.107 0.062 0.000) 0.124 27.127 ( 0.247 0.143 0.000) 0.285 27.134 ( 0.714 0.412 0.000) 0.824 27.161 ( -0.373 -0.215 0.000) 0.431 27.223 ( -0.492 -0.284 0.000) 0.568 27.230 ( 0.026 0.015 0.000) 0.030 28.131 ( -11.676 -6.741 0.000) 13.482 29.106 ( -9.967 -5.754 0.000) 11.508 29.429 ( 5.643 3.258 0.000) 6.515 29.497 ( 6.322 3.650 0.000) 7.300 29.559 ( -20.961 -12.102 0.000) 24.204 29.687 ( 11.432 6.600 0.000) 13.200 29.852 ( -0.218 -0.126 0.000) 0.252 29.891 ( 2.933 1.693 0.000) 3.386 30.193 ( 4.538 2.620 0.000) 5.240 30.293 ( 3.394 1.960 0.000) 3.919 30.698 ( -8.051 -4.648 0.000) 9.296 30.823 ( 0.620 0.358 0.000) 0.716 31.132 ( -4.140 -2.390 0.000) 4.780 31.645 ( 10.405 6.007 0.000) 12.015 33.052 ( -8.320 -4.803 0.000) 9.607 34.024 ( 1.387 0.801 0.000) 1.601 34.032 ( 1.799 1.039 0.000) 2.077 35.236 ( -1.350 -0.779 0.000) 1.558 35.344 ( 7.119 4.110 0.000) 8.220 35.473 ( -0.405 -0.234 0.000) 0.468 36.165 ( -1.128 -0.652 0.000) 1.303 36.268 ( -3.272 -1.889 0.000) 3.778 36.358 ( 2.842 1.641 0.000) 3.281 36.647 ( -8.432 -4.868 0.000) 9.737 36.756 ( -6.289 -3.631 0.000) 7.262 37.258 ( 12.952 7.478 0.000) 14.956 38.121 ( -3.882 -2.241 0.000) 4.482 ======================= Grid point 2 (3/21) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 35.525 20.510 0.000) 41.020 2.258 ( 36.901 21.305 0.000) 42.610 3.551 ( -9.704 -5.602 0.000) 11.205 3.590 ( -3.878 -2.239 0.000) 4.478 3.953 ( -4.407 -2.545 0.000) 5.089 4.000 ( -5.518 -3.186 0.000) 6.372 4.037 ( -7.840 -4.527 0.000) 9.053 4.050 ( -3.411 -1.969 0.000) 3.939 4.263 ( 71.862 41.490 0.000) 82.979 4.719 ( 15.843 9.147 0.000) 18.294 4.771 ( 11.961 6.906 0.000) 13.811 4.807 ( 18.382 10.613 0.000) 21.225 4.870 ( -0.355 -0.205 0.000) 0.410 4.912 ( -17.795 -10.274 0.000) 20.548 5.221 ( -6.439 -3.717 0.000) 7.435 5.323 ( 10.289 5.940 0.000) 11.881 5.487 ( -9.665 -5.580 0.000) 11.161 5.488 ( -1.094 -0.631 0.000) 1.263 5.581 ( 13.727 7.925 0.000) 15.851 5.639 ( 8.157 4.710 0.000) 9.419 5.770 ( 0.357 0.206 0.000) 0.412 5.785 ( 8.723 5.036 0.000) 10.073 5.841 ( -12.791 -7.385 0.000) 14.769 6.019 ( 14.087 8.133 0.000) 16.266 6.075 ( 9.051 5.226 0.000) 10.452 6.294 ( -9.164 -5.291 0.000) 10.582 6.653 ( -3.018 -1.742 0.000) 3.484 6.754 ( -26.587 -15.350 0.000) 30.699 6.836 ( 8.906 5.142 0.000) 10.284 6.870 ( 17.637 10.183 0.000) 20.366 6.973 ( 4.723 2.727 0.000) 5.453 7.246 ( -5.753 -3.321 0.000) 6.643 7.316 ( 3.369 1.945 0.000) 3.890 7.403 ( -8.278 -4.779 0.000) 9.558 7.555 ( -1.815 -1.048 0.000) 2.096 7.579 ( 3.588 2.072 0.000) 4.143 7.779 ( 9.704 5.603 0.000) 11.205 8.004 ( -39.257 -22.665 0.000) 45.330 8.046 ( -10.427 -6.020 0.000) 12.040 8.137 ( -15.766 -9.103 0.000) 18.205 8.329 ( 5.535 3.196 0.000) 6.391 8.385 ( 6.263 3.616 0.000) 7.232 8.537 ( 0.333 0.192 0.000) 0.384 8.694 ( 1.558 0.900 0.000) 1.799 8.739 ( 6.111 3.528 0.000) 7.056 8.788 ( 0.229 0.132 0.000) 0.264 8.986 ( -7.949 -4.589 0.000) 9.179 9.096 ( 8.816 5.090 0.000) 10.180 9.165 ( -2.538 -1.465 0.000) 2.931 9.178 ( 8.087 4.669 0.000) 9.338 9.224 ( 20.565 11.873 0.000) 23.746 9.534 ( 3.751 2.166 0.000) 4.331 9.776 ( 5.295 3.057 0.000) 6.114 9.783 ( 9.885 5.707 0.000) 11.414 9.825 ( -5.831 -3.366 0.000) 6.733 9.925 ( 6.225 3.594 0.000) 7.188 10.215 ( 2.326 1.343 0.000) 2.686 10.293 ( -15.974 -9.222 0.000) 18.445 10.390 ( -9.727 -5.616 0.000) 11.232 10.423 ( -4.737 -2.735 0.000) 5.470 10.440 ( -6.349 -3.665 0.000) 7.331 10.659 ( -6.214 -3.588 0.000) 7.175 10.928 ( -10.100 -5.831 0.000) 11.662 10.974 ( 7.867 4.542 0.000) 9.084 11.041 ( 1.807 1.043 0.000) 2.087 11.209 ( 10.785 6.227 0.000) 12.454 11.376 ( 1.130 0.652 0.000) 1.305 11.570 ( 5.079 2.932 0.000) 5.864 11.854 ( 4.043 2.334 0.000) 4.669 11.903 ( -12.262 -7.079 0.000) 14.158 11.920 ( -2.518 -1.454 0.000) 2.907 12.010 ( -4.476 -2.585 0.000) 5.169 12.123 ( -11.774 -6.798 0.000) 13.596 12.227 ( 5.529 3.192 0.000) 6.385 12.368 ( 2.877 1.661 0.000) 3.322 12.479 ( -13.707 -7.914 0.000) 15.828 12.545 ( -3.212 -1.854 0.000) 3.709 12.766 ( 0.770 0.445 0.000) 0.889 12.927 ( -3.618 -2.089 0.000) 4.177 13.051 ( 0.117 0.068 0.000) 0.135 13.412 ( -14.809 -8.550 0.000) 17.100 13.487 ( 1.577 0.910 0.000) 1.820 13.642 ( 8.730 5.040 0.000) 10.080 14.237 ( 2.979 1.720 0.000) 3.440 14.270 ( 4.495 2.595 0.000) 5.190 14.289 ( -0.241 -0.139 0.000) 0.279 14.445 ( -16.237 -9.374 0.000) 18.749 14.572 ( 28.044 16.191 0.000) 32.383 14.622 ( -0.439 -0.253 0.000) 0.506 14.883 ( -16.634 -9.604 0.000) 19.208 15.044 ( -1.204 -0.695 0.000) 1.390 15.066 ( 2.114 1.221 0.000) 2.442 15.407 ( 10.792 6.231 0.000) 12.462 15.478 ( 9.099 5.253 0.000) 10.507 15.506 ( -2.326 -1.343 0.000) 2.686 15.691 ( -1.047 -0.604 0.000) 1.209 15.736 ( -17.284 -9.979 0.000) 19.957 15.838 ( 1.729 0.998 0.000) 1.997 15.844 ( -9.793 -5.654 0.000) 11.308 15.978 ( 3.234 1.867 0.000) 3.734 16.185 ( -0.979 -0.565 0.000) 1.130 16.393 ( -6.262 -3.615 0.000) 7.231 16.728 ( -4.306 -2.486 0.000) 4.973 17.135 ( -2.744 -1.584 0.000) 3.169 17.193 ( -1.861 -1.074 0.000) 2.149 17.327 ( 1.947 1.124 0.000) 2.248 17.575 ( 0.878 0.507 0.000) 1.014 17.615 ( -7.422 -4.285 0.000) 8.570 17.667 ( 8.090 4.671 0.000) 9.342 17.715 ( -2.743 -1.584 0.000) 3.168 17.888 ( -2.946 -1.701 0.000) 3.402 18.426 ( -12.528 -7.233 0.000) 14.466 18.476 ( -13.584 -7.842 0.000) 15.685 19.108 ( -0.144 -0.083 0.000) 0.166 19.342 ( 1.211 0.699 0.000) 1.399 19.616 ( -3.150 -1.819 0.000) 3.637 19.848 ( 4.662 2.692 0.000) 5.383 20.144 ( 10.438 6.027 0.000) 12.053 20.169 ( -4.210 -2.430 0.000) 4.861 20.392 ( 9.204 5.314 0.000) 10.628 20.533 ( -1.814 -1.047 0.000) 2.095 20.630 ( 3.292 1.901 0.000) 3.802 20.787 ( -0.829 -0.478 0.000) 0.957 20.970 ( -10.482 -6.052 0.000) 12.103 21.080 ( 8.936 5.159 0.000) 10.318 21.790 ( 9.633 5.561 0.000) 11.123 21.800 ( -8.416 -4.859 0.000) 9.718 22.353 ( -0.857 -0.495 0.000) 0.990 22.568 ( 7.542 4.354 0.000) 8.709 23.287 ( -17.680 -10.207 0.000) 20.415 23.376 ( 16.083 9.286 0.000) 18.571 23.411 ( -1.618 -0.934 0.000) 1.868 23.586 ( 3.574 2.064 0.000) 4.127 23.872 ( 12.289 7.095 0.000) 14.190 23.935 ( -3.247 -1.875 0.000) 3.749 24.356 ( -0.736 -0.425 0.000) 0.850 25.567 ( 10.573 6.104 0.000) 12.209 26.149 ( -5.753 -3.322 0.000) 6.643 26.627 ( 22.973 13.264 0.000) 26.527 26.759 ( -4.769 -2.754 0.000) 5.507 27.114 ( 0.376 0.217 0.000) 0.435 27.134 ( 0.277 0.160 0.000) 0.320 27.148 ( -0.398 -0.230 0.000) 0.460 27.156 ( 0.832 0.481 0.000) 0.961 27.207 ( -0.854 -0.493 0.000) 0.986 27.230 ( -0.003 -0.002 0.000) 0.003 27.430 ( 15.811 9.128 0.000) 18.257 27.756 ( -18.502 -10.682 0.000) 21.364 28.914 ( -5.704 -3.293 0.000) 6.587 29.002 ( -23.087 -13.330 0.000) 26.659 29.578 ( 5.409 3.123 0.000) 6.245 29.668 ( 6.867 3.965 0.000) 7.930 29.846 ( -0.210 -0.121 0.000) 0.243 29.877 ( 3.598 2.078 0.000) 4.155 29.986 ( 4.517 2.608 0.000) 5.216 30.250 ( 0.699 0.404 0.000) 0.808 30.452 ( 9.963 5.752 0.000) 11.504 30.495 ( -7.853 -4.534 0.000) 9.068 30.839 ( 0.613 0.354 0.000) 0.707 30.982 ( -8.306 -4.795 0.000) 9.591 31.936 ( 12.704 7.335 0.000) 14.669 32.790 ( -12.379 -7.147 0.000) 14.294 34.063 ( 1.548 0.894 0.000) 1.788 34.082 ( 1.964 1.134 0.000) 2.268 35.200 ( -1.383 -0.799 0.000) 1.597 35.459 ( -0.387 -0.223 0.000) 0.446 35.527 ( 6.400 3.695 0.000) 7.390 36.171 ( -4.043 -2.334 0.000) 4.668 36.180 ( 2.659 1.535 0.000) 3.070 36.413 ( 1.325 0.765 0.000) 1.530 36.500 ( -3.800 -2.194 0.000) 4.387 36.563 ( -8.702 -5.024 0.000) 10.049 37.559 ( 11.645 6.723 0.000) 13.446 37.993 ( -6.589 -3.804 0.000) 7.608 ======================= Grid point 3 (4/21) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 3.992 ( -0.000 -0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 4.976 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.046 ( 0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.384 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.783 ( 0.000 0.000 0.000) 0.000 5.893 ( 0.000 0.000 0.000) 0.000 5.894 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.955 ( -0.000 -0.000 0.000) 0.000 6.062 ( 0.000 0.000 0.000) 0.000 6.219 ( -0.000 -0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.271 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.949 ( 0.000 0.000 0.000) 0.000 7.026 ( -0.000 -0.000 0.000) 0.000 7.071 ( 0.000 0.000 0.000) 0.000 7.105 ( 0.000 0.000 0.000) 0.000 7.216 ( 0.000 0.000 0.000) 0.000 7.309 ( 0.000 0.000 0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.404 ( 0.000 0.000 0.000) 0.000 7.737 ( 0.000 0.000 0.000) 0.000 7.826 ( -0.000 -0.000 0.000) 0.000 7.891 ( -0.000 -0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 8.447 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.543 ( 0.000 0.000 0.000) 0.000 8.702 ( 0.000 0.000 0.000) 0.000 8.723 ( 0.000 0.000 0.000) 0.000 8.818 ( 0.000 0.000 0.000) 0.000 8.949 ( 0.000 0.000 0.000) 0.000 9.128 ( 0.000 0.000 0.000) 0.000 9.196 ( 0.000 0.000 0.000) 0.000 9.326 ( 0.000 0.000 0.000) 0.000 9.581 ( 0.000 0.000 0.000) 0.000 9.629 ( 0.000 0.000 0.000) 0.000 9.743 ( 0.000 0.000 0.000) 0.000 9.853 ( 0.000 0.000 0.000) 0.000 9.943 ( 0.000 0.000 0.000) 0.000 10.028 ( 0.000 0.000 0.000) 0.000 10.048 ( 0.000 0.000 0.000) 0.000 10.081 ( -0.000 -0.000 0.000) 0.000 10.324 ( 0.000 0.000 0.000) 0.000 10.335 ( 0.000 0.000 0.000) 0.000 10.355 ( 0.000 0.000 0.000) 0.000 10.530 ( -0.000 -0.000 0.000) 0.000 10.767 ( 0.000 0.000 0.000) 0.000 11.064 ( 0.000 0.000 0.000) 0.000 11.194 ( 0.000 0.000 0.000) 0.000 11.420 ( 0.000 0.000 0.000) 0.000 11.447 ( -0.000 -0.000 0.000) 0.000 11.673 ( 0.000 0.000 0.000) 0.000 11.680 ( 0.000 0.000 0.000) 0.000 11.682 ( 0.000 0.000 0.000) 0.000 11.886 ( 0.000 0.000 0.000) 0.000 11.937 ( 0.000 0.000 0.000) 0.000 12.048 ( 0.000 0.000 0.000) 0.000 12.294 ( 0.000 0.000 0.000) 0.000 12.306 ( 0.000 0.000 0.000) 0.000 12.407 ( 0.000 0.000 0.000) 0.000 12.496 ( 0.000 0.000 0.000) 0.000 12.826 ( 0.000 0.000 0.000) 0.000 12.877 ( 0.000 0.000 0.000) 0.000 13.057 ( 0.000 0.000 0.000) 0.000 13.154 ( 0.000 0.000 0.000) 0.000 13.511 ( 0.000 0.000 0.000) 0.000 13.826 ( 0.000 0.000 0.000) 0.000 14.162 ( 0.000 0.000 0.000) 0.000 14.259 ( 0.000 0.000 0.000) 0.000 14.260 ( 0.000 0.000 0.000) 0.000 14.430 ( 0.000 0.000 0.000) 0.000 14.561 ( 0.000 0.000 0.000) 0.000 14.630 ( 0.000 0.000 0.000) 0.000 15.032 ( 0.000 0.000 0.000) 0.000 15.095 ( 0.000 0.000 0.000) 0.000 15.182 ( 0.000 0.000 0.000) 0.000 15.282 ( -0.000 -0.000 0.000) 0.000 15.472 ( 0.000 0.000 0.000) 0.000 15.572 ( 0.000 0.000 0.000) 0.000 15.627 ( -0.000 -0.000 0.000) 0.000 15.657 ( 0.000 0.000 0.000) 0.000 15.704 ( 0.000 0.000 0.000) 0.000 15.857 ( 0.000 0.000 0.000) 0.000 16.024 ( 0.000 0.000 0.000) 0.000 16.164 ( 0.000 0.000 0.000) 0.000 16.305 ( 0.000 0.000 0.000) 0.000 16.684 ( 0.000 0.000 0.000) 0.000 17.103 ( 0.000 0.000 0.000) 0.000 17.169 ( 0.000 0.000 0.000) 0.000 17.399 ( 0.000 0.000 0.000) 0.000 17.472 ( -0.000 -0.000 0.000) 0.000 17.579 ( 0.000 0.000 0.000) 0.000 17.680 ( 0.000 0.000 0.000) 0.000 17.776 ( 0.000 0.000 0.000) 0.000 17.865 ( 0.000 0.000 0.000) 0.000 18.232 ( 0.000 0.000 0.000) 0.000 18.310 ( 0.000 0.000 0.000) 0.000 19.105 ( 0.000 0.000 0.000) 0.000 19.354 ( 0.000 0.000 0.000) 0.000 19.570 ( 0.000 0.000 0.000) 0.000 19.913 ( 0.000 0.000 0.000) 0.000 20.092 ( 0.000 0.000 0.000) 0.000 20.282 ( 0.000 0.000 0.000) 0.000 20.511 ( 0.000 0.000 0.000) 0.000 20.545 ( 0.000 0.000 0.000) 0.000 20.654 ( 0.000 0.000 0.000) 0.000 20.774 ( 0.000 0.000 0.000) 0.000 20.829 ( 0.000 0.000 0.000) 0.000 21.227 ( 0.000 0.000 0.000) 0.000 21.660 ( -0.000 -0.000 0.000) 0.000 21.944 ( 0.000 0.000 0.000) 0.000 22.403 ( 0.000 0.000 0.000) 0.000 22.666 ( 0.000 0.000 0.000) 0.000 22.988 ( 0.000 0.000 0.000) 0.000 23.390 ( 0.000 0.000 0.000) 0.000 23.575 ( 0.000 0.000 0.000) 0.000 23.642 ( 0.000 0.000 0.000) 0.000 23.883 ( 0.000 0.000 0.000) 0.000 24.034 ( 0.000 0.000 0.000) 0.000 24.339 ( 0.000 0.000 0.000) 0.000 25.744 ( 0.000 0.000 0.000) 0.000 26.037 ( 0.000 0.000 0.000) 0.000 26.697 ( 0.000 0.000 0.000) 0.000 27.120 ( -0.000 -0.000 0.000) 0.000 27.122 ( -0.000 -0.000 0.000) 0.000 27.138 ( 0.000 0.000 0.000) 0.000 27.139 ( 0.000 0.000 0.000) 0.000 27.176 ( 0.000 0.000 0.000) 0.000 27.188 ( -0.000 -0.000 0.000) 0.000 27.230 ( 0.000 0.000 0.000) 0.000 27.304 ( 0.000 0.000 0.000) 0.000 27.718 ( 0.000 0.000 0.000) 0.000 28.642 ( 0.000 0.000 0.000) 0.000 28.844 ( 0.000 0.000 0.000) 0.000 29.650 ( 0.000 0.000 0.000) 0.000 29.770 ( 0.000 0.000 0.000) 0.000 29.844 ( 0.000 0.000 0.000) 0.000 29.898 ( 0.000 0.000 0.000) 0.000 30.060 ( 0.000 0.000 0.000) 0.000 30.253 ( 0.000 0.000 0.000) 0.000 30.379 ( 0.000 0.000 0.000) 0.000 30.689 ( 0.000 0.000 0.000) 0.000 30.776 ( -0.000 -0.000 0.000) 0.000 30.847 ( 0.000 0.000 0.000) 0.000 32.150 ( 0.000 0.000 0.000) 0.000 32.577 ( 0.000 0.000 0.000) 0.000 34.084 ( 0.000 0.000 0.000) 0.000 34.109 ( 0.000 0.000 0.000) 0.000 35.182 ( 0.000 0.000 0.000) 0.000 35.452 ( 0.000 0.000 0.000) 0.000 35.612 ( 0.000 0.000 0.000) 0.000 36.115 ( 0.000 0.000 0.000) 0.000 36.255 ( 0.000 0.000 0.000) 0.000 36.384 ( 0.000 0.000 0.000) 0.000 36.453 ( 0.000 0.000 0.000) 0.000 36.456 ( 0.000 0.000 0.000) 0.000 37.797 ( 0.000 0.000 0.000) 0.000 37.817 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 8 (5/21) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 22.590 39.126 0.000) 45.179 2.112 ( 28.621 49.574 0.000) 57.243 3.489 ( -7.201 -12.473 0.000) 14.402 3.631 ( 35.143 60.869 0.000) 70.285 3.790 ( -3.553 -6.154 0.000) 7.106 3.843 ( -3.035 -5.256 0.000) 6.069 4.052 ( -0.631 -1.093 0.000) 1.262 4.284 ( 4.135 7.163 0.000) 8.271 4.287 ( 11.348 19.656 0.000) 22.696 4.392 ( 1.616 2.800 0.000) 3.233 4.534 ( 4.375 7.577 0.000) 8.749 4.795 ( 8.943 15.489 0.000) 17.886 4.898 ( 2.683 4.647 0.000) 5.365 4.993 ( -8.549 -14.807 0.000) 17.098 5.270 ( 0.691 1.196 0.000) 1.382 5.370 ( -3.683 -6.379 0.000) 7.366 5.422 ( -7.392 -12.803 0.000) 14.784 5.519 ( 7.973 13.809 0.000) 15.946 5.538 ( -4.041 -6.999 0.000) 8.082 5.615 ( 2.860 4.953 0.000) 5.720 5.676 ( 6.305 10.921 0.000) 12.610 5.830 ( 3.284 5.687 0.000) 6.567 5.869 ( -3.184 -5.514 0.000) 6.367 5.937 ( 8.813 15.265 0.000) 17.627 5.977 ( -2.965 -5.136 0.000) 5.931 6.336 ( -6.961 -12.057 0.000) 13.923 6.610 ( -0.063 -0.109 0.000) 0.125 6.692 ( 3.547 6.143 0.000) 7.093 6.717 ( 1.421 2.462 0.000) 2.843 6.995 ( 4.270 7.396 0.000) 8.540 7.165 ( -1.710 -2.962 0.000) 3.420 7.294 ( 1.584 2.743 0.000) 3.167 7.393 ( -0.216 -0.374 0.000) 0.432 7.444 ( -0.603 -1.045 0.000) 1.207 7.449 ( 1.484 2.570 0.000) 2.968 7.498 ( -4.200 -7.275 0.000) 8.401 7.764 ( 7.177 12.430 0.000) 14.353 8.121 ( -6.437 -11.149 0.000) 12.874 8.151 ( -8.133 -14.087 0.000) 16.267 8.248 ( -1.279 -2.216 0.000) 2.559 8.421 ( 4.355 7.542 0.000) 8.709 8.432 ( 3.973 6.881 0.000) 7.946 8.533 ( -6.447 -11.166 0.000) 12.893 8.640 ( -0.211 -0.365 0.000) 0.422 8.689 ( -12.210 -21.148 0.000) 24.420 8.699 ( 1.894 3.281 0.000) 3.788 8.830 ( -3.077 -5.329 0.000) 6.154 9.098 ( 8.255 14.297 0.000) 16.509 9.155 ( 8.490 14.706 0.000) 16.981 9.174 ( -0.311 -0.538 0.000) 0.622 9.204 ( 2.413 4.180 0.000) 4.827 9.525 ( 7.705 13.346 0.000) 15.410 9.739 ( 2.821 4.886 0.000) 5.642 9.759 ( -1.966 -3.406 0.000) 3.933 9.807 ( 2.971 5.147 0.000) 5.943 9.825 ( -5.975 -10.348 0.000) 11.949 10.207 ( 3.725 6.451 0.000) 7.449 10.250 ( -7.975 -13.813 0.000) 15.950 10.450 ( -3.740 -6.478 0.000) 7.480 10.454 ( -5.487 -9.504 0.000) 10.975 10.654 ( -0.384 -0.666 0.000) 0.768 10.659 ( -1.635 -2.832 0.000) 3.271 10.968 ( -7.056 -12.221 0.000) 14.112 11.032 ( 2.111 3.656 0.000) 4.222 11.040 ( 1.757 3.043 0.000) 3.514 11.138 ( 5.539 9.593 0.000) 11.077 11.419 ( 2.260 3.915 0.000) 4.520 11.507 ( -0.024 -0.041 0.000) 0.048 11.662 ( -0.265 -0.460 0.000) 0.531 11.934 ( -1.774 -3.072 0.000) 3.548 11.984 ( -6.498 -11.254 0.000) 12.995 12.039 ( -3.547 -6.143 0.000) 7.094 12.190 ( 3.379 5.853 0.000) 6.758 12.236 ( -3.234 -5.601 0.000) 6.467 12.356 ( 2.334 4.043 0.000) 4.668 12.563 ( -2.154 -3.732 0.000) 4.309 12.596 ( -6.727 -11.651 0.000) 13.453 12.915 ( 0.482 0.835 0.000) 0.964 12.928 ( -3.591 -6.220 0.000) 7.182 13.072 ( 0.888 1.538 0.000) 1.776 13.465 ( 0.366 0.634 0.000) 0.732 13.533 ( -6.837 -11.842 0.000) 13.674 13.595 ( 4.368 7.566 0.000) 8.737 13.932 ( 4.871 8.436 0.000) 9.741 14.244 ( 1.178 2.040 0.000) 2.356 14.350 ( -2.779 -4.814 0.000) 5.559 14.482 ( 14.438 25.007 0.000) 28.876 14.532 ( -9.892 -17.134 0.000) 19.785 14.620 ( -2.129 -3.687 0.000) 4.258 15.008 ( -2.256 -3.908 0.000) 4.513 15.042 ( -1.499 -2.596 0.000) 2.997 15.193 ( -4.908 -8.501 0.000) 9.816 15.220 ( 1.920 3.325 0.000) 3.839 15.340 ( 6.639 11.499 0.000) 13.278 15.548 ( 1.384 2.398 0.000) 2.768 15.733 ( -9.759 -16.903 0.000) 19.518 15.770 ( 0.939 1.627 0.000) 1.879 15.795 ( 1.565 2.711 0.000) 3.131 15.956 ( 1.935 3.351 0.000) 3.870 16.062 ( -3.913 -6.778 0.000) 7.826 16.176 ( -1.242 -2.150 0.000) 2.483 16.389 ( -5.073 -8.787 0.000) 10.147 16.769 ( -2.654 -4.596 0.000) 5.307 17.172 ( -3.041 -5.267 0.000) 6.082 17.191 ( -0.814 -1.409 0.000) 1.628 17.318 ( 0.485 0.840 0.000) 0.970 17.545 ( 0.343 0.594 0.000) 0.685 17.619 ( 5.826 10.091 0.000) 11.652 17.667 ( -3.817 -6.611 0.000) 7.633 17.729 ( -2.203 -3.815 0.000) 4.405 17.912 ( -2.576 -4.462 0.000) 5.152 18.525 ( -7.750 -13.424 0.000) 15.501 18.632 ( -6.349 -10.997 0.000) 12.698 19.000 ( -4.670 -8.089 0.000) 9.341 19.362 ( 2.646 4.582 0.000) 5.291 19.663 ( -0.141 -0.244 0.000) 0.282 19.760 ( 0.479 0.829 0.000) 0.957 20.106 ( 8.022 13.895 0.000) 16.044 20.188 ( 2.149 3.722 0.000) 4.298 20.315 ( -1.106 -1.915 0.000) 2.212 20.410 ( 1.535 2.659 0.000) 3.070 20.789 ( -0.641 -1.111 0.000) 1.283 20.860 ( 5.176 8.966 0.000) 10.353 21.028 ( 5.382 9.323 0.000) 10.765 21.070 ( -5.554 -9.621 0.000) 11.109 21.723 ( 3.219 5.575 0.000) 6.437 21.851 ( -4.879 -8.451 0.000) 9.759 22.260 ( 0.219 0.380 0.000) 0.439 22.469 ( -0.786 -1.361 0.000) 1.572 23.252 ( 10.127 17.541 0.000) 20.255 23.398 ( -10.139 -17.561 0.000) 20.277 23.418 ( -1.252 -2.168 0.000) 2.503 23.569 ( 2.429 4.207 0.000) 4.858 23.828 ( 9.524 16.496 0.000) 19.048 23.954 ( -2.016 -3.492 0.000) 4.032 24.419 ( 3.000 5.197 0.000) 6.001 25.457 ( 4.630 8.019 0.000) 9.260 26.179 ( -3.318 -5.746 0.000) 6.635 26.496 ( 12.743 22.071 0.000) 25.486 26.790 ( -3.279 -5.680 0.000) 6.559 27.112 ( 0.181 0.313 0.000) 0.362 27.133 ( 0.209 0.362 0.000) 0.418 27.148 ( 0.521 0.903 0.000) 1.042 27.153 ( -0.312 -0.540 0.000) 0.624 27.213 ( -0.425 -0.736 0.000) 0.849 27.230 ( -0.021 -0.037 0.000) 0.042 27.339 ( 9.697 16.796 0.000) 19.395 27.917 ( -8.068 -13.975 0.000) 16.137 28.842 ( -7.909 -13.699 0.000) 15.818 29.142 ( -14.341 -24.839 0.000) 28.681 29.507 ( 4.364 7.558 0.000) 8.727 29.742 ( 2.582 4.472 0.000) 5.164 29.847 ( -0.159 -0.275 0.000) 0.317 29.880 ( 8.855 15.337 0.000) 17.710 29.959 ( 2.685 4.650 0.000) 5.370 30.240 ( 0.638 1.106 0.000) 1.277 30.353 ( 2.668 4.620 0.000) 5.335 30.539 ( -5.342 -9.252 0.000) 10.683 30.843 ( 0.805 1.395 0.000) 1.611 31.031 ( -4.250 -7.360 0.000) 8.499 31.852 ( 7.297 12.638 0.000) 14.593 32.868 ( -7.028 -12.172 0.000) 14.055 34.053 ( 0.993 1.720 0.000) 1.986 34.069 ( 1.257 2.178 0.000) 2.514 35.224 ( -0.103 -0.179 0.000) 0.206 35.459 ( 3.017 5.226 0.000) 6.035 35.491 ( 1.074 1.860 0.000) 2.147 36.120 ( -1.369 -2.371 0.000) 2.737 36.225 ( -1.250 -2.166 0.000) 2.501 36.389 ( 0.623 1.079 0.000) 1.245 36.553 ( -2.258 -3.911 0.000) 4.516 36.592 ( -5.599 -9.697 0.000) 11.197 37.492 ( 7.255 12.566 0.000) 14.510 38.037 ( -3.146 -5.449 0.000) 6.292 ======================= Grid point 9 (6/21) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 17.007 28.468 0.000) 33.161 3.015 ( 8.680 46.614 0.000) 47.415 3.288 ( 0.891 -11.009 0.000) 11.045 3.526 ( -11.626 -14.508 0.000) 18.591 3.737 ( 1.228 -9.192 0.000) 9.274 4.016 ( -6.959 3.915 0.000) 7.985 4.103 ( -5.552 15.455 0.000) 16.422 4.288 ( -9.665 15.466 0.000) 18.237 4.604 ( 11.404 -5.403 0.000) 12.619 4.615 ( 10.846 -14.688 0.000) 18.259 4.790 ( 3.325 1.811 0.000) 3.786 5.006 ( -1.641 -7.505 0.000) 7.682 5.017 ( 6.016 7.568 0.000) 9.668 5.097 ( 1.987 17.452 0.000) 17.565 5.182 ( 0.328 -14.525 0.000) 14.529 5.289 ( 1.083 7.491 0.000) 7.569 5.294 ( -5.040 -13.839 0.000) 14.728 5.439 ( 25.680 0.413 0.000) 25.684 5.693 ( -6.254 -6.421 0.000) 8.964 5.770 ( 10.067 6.693 0.000) 12.089 5.824 ( 2.886 2.954 0.000) 4.130 5.950 ( -1.704 11.649 0.000) 11.773 6.001 ( -0.494 -9.198 0.000) 9.212 6.046 ( 7.121 -3.281 0.000) 7.841 6.089 ( 14.565 32.998 0.000) 36.069 6.254 ( 4.604 2.994 0.000) 5.492 6.340 ( -7.743 -7.729 0.000) 10.940 6.700 ( -4.473 6.047 0.000) 7.521 6.871 ( 8.591 -0.374 0.000) 8.600 7.057 ( 0.202 0.527 0.000) 0.564 7.228 ( 3.283 5.826 0.000) 6.688 7.291 ( -9.916 6.878 0.000) 12.068 7.380 ( 1.499 3.674 0.000) 3.968 7.404 ( -10.634 2.416 0.000) 10.905 7.499 ( -15.640 11.253 0.000) 19.268 7.527 ( 10.831 -4.707 0.000) 11.810 7.726 ( -38.868 -3.002 0.000) 38.984 7.784 ( -9.211 -15.217 0.000) 17.787 7.927 ( -6.188 -4.458 0.000) 7.627 8.087 ( 5.403 15.085 0.000) 16.024 8.306 ( 10.030 -5.926 0.000) 11.650 8.401 ( 7.175 -11.678 0.000) 13.706 8.513 ( 9.668 -25.761 0.000) 27.515 8.517 ( -4.919 6.977 0.000) 8.536 8.674 ( -1.947 -10.274 0.000) 10.457 8.680 ( 4.696 -1.445 0.000) 4.913 8.961 ( -1.403 -20.810 0.000) 20.857 9.117 ( 13.225 18.221 0.000) 22.515 9.128 ( -0.225 -0.473 0.000) 0.524 9.372 ( -4.648 8.815 0.000) 9.965 9.559 ( 6.192 7.072 0.000) 9.400 9.611 ( 3.489 -5.934 0.000) 6.884 9.668 ( -1.234 9.864 0.000) 9.941 9.857 ( 2.141 4.805 0.000) 5.261 9.890 ( 10.745 2.668 0.000) 11.072 9.950 ( 4.919 3.271 0.000) 5.908 10.058 ( -3.997 -3.123 0.000) 5.072 10.180 ( -10.252 -8.419 0.000) 13.265 10.258 ( 0.076 -9.207 0.000) 9.208 10.327 ( 2.077 2.367 0.000) 3.149 10.519 ( -9.556 -3.137 0.000) 10.057 10.636 ( -0.970 -7.061 0.000) 7.127 10.703 ( -8.867 -0.310 0.000) 8.872 11.092 ( -0.065 3.141 0.000) 3.142 11.248 ( 7.064 15.128 0.000) 16.696 11.373 ( 7.803 8.839 0.000) 11.791 11.442 ( -0.133 6.502 0.000) 6.503 11.647 ( 10.975 -0.403 0.000) 10.982 11.702 ( -3.322 -2.231 0.000) 4.001 11.728 ( -8.394 -8.814 0.000) 12.172 11.880 ( -0.704 -2.028 0.000) 2.146 11.918 ( -0.482 -10.353 0.000) 10.364 11.968 ( -10.069 -9.151 0.000) 13.606 12.303 ( 2.265 4.000 0.000) 4.596 12.445 ( 0.815 5.911 0.000) 5.967 12.484 ( -1.321 -3.794 0.000) 4.017 12.486 ( -5.317 9.588 0.000) 10.964 12.799 ( -0.441 -8.838 0.000) 8.849 12.864 ( -3.582 1.183 0.000) 3.773 13.110 ( -0.530 3.803 0.000) 3.840 13.262 ( -9.721 -4.203 0.000) 10.591 13.484 ( 1.404 -0.731 0.000) 1.583 13.782 ( 6.797 7.189 0.000) 9.893 14.114 ( 10.658 -4.132 0.000) 11.431 14.174 ( -8.831 -14.037 0.000) 16.584 14.245 ( -2.472 -5.767 0.000) 6.274 14.373 ( 7.043 7.892 0.000) 10.578 14.533 ( 0.986 -7.714 0.000) 7.777 14.737 ( -15.513 -5.524 0.000) 16.467 14.927 ( 7.663 2.551 0.000) 8.077 15.061 ( 8.006 10.654 0.000) 13.327 15.132 ( -0.822 3.430 0.000) 3.527 15.267 ( 6.499 -12.015 0.000) 13.660 15.424 ( -8.990 -11.100 0.000) 14.284 15.555 ( 4.021 6.260 0.000) 7.440 15.666 ( 2.952 7.657 0.000) 8.206 15.764 ( -3.822 4.512 0.000) 5.914 15.852 ( 1.428 0.810 0.000) 1.642 15.881 ( -10.574 3.907 0.000) 11.273 16.022 ( 0.633 1.919 0.000) 2.021 16.107 ( 0.635 -6.851 0.000) 6.881 16.233 ( 0.453 -10.219 0.000) 10.229 16.730 ( -1.781 3.395 0.000) 3.834 17.052 ( -0.719 -7.553 0.000) 7.587 17.207 ( 0.037 3.587 0.000) 3.588 17.372 ( 3.084 3.126 0.000) 4.391 17.520 ( -5.362 -4.226 0.000) 6.827 17.558 ( 0.975 -0.853 0.000) 1.295 17.663 ( -0.411 -3.045 0.000) 3.072 17.811 ( 3.012 8.574 0.000) 9.088 17.865 ( -0.146 -0.384 0.000) 0.411 18.240 ( -7.249 -10.310 0.000) 12.604 18.409 ( -9.119 1.142 0.000) 9.190 18.882 ( 7.245 -17.925 0.000) 19.334 19.433 ( -2.379 7.531 0.000) 7.898 19.684 ( -3.237 8.866 0.000) 9.439 19.789 ( 5.380 -6.652 0.000) 8.555 20.125 ( -5.168 -2.706 0.000) 5.834 20.333 ( 2.206 8.831 0.000) 9.103 20.346 ( 7.431 -8.337 0.000) 11.168 20.452 ( 2.559 -1.069 0.000) 2.774 20.767 ( -0.178 -1.240 0.000) 1.253 20.924 ( -7.521 13.374 0.000) 15.344 20.956 ( -5.600 4.182 0.000) 6.989 21.237 ( 4.778 9.493 0.000) 10.628 21.656 ( -4.793 -8.682 0.000) 9.917 21.920 ( 4.287 7.239 0.000) 8.413 22.347 ( 11.443 -1.412 0.000) 11.530 22.493 ( 3.080 -3.589 0.000) 4.729 23.005 ( -9.707 -15.988 0.000) 18.704 23.380 ( -0.339 -1.669 0.000) 1.703 23.470 ( 5.344 -1.187 0.000) 5.474 23.661 ( 1.481 4.875 0.000) 5.095 23.873 ( -1.595 -4.017 0.000) 4.322 24.087 ( 2.324 9.940 0.000) 10.208 24.528 ( -4.082 14.396 0.000) 14.963 25.668 ( 9.026 4.860 0.000) 10.251 26.022 ( -4.342 -8.858 0.000) 9.865 26.696 ( -1.478 -2.736 0.000) 3.110 26.994 ( 16.322 19.493 0.000) 25.424 27.121 ( 0.283 0.376 0.000) 0.471 27.139 ( -0.033 -0.036 0.000) 0.049 27.142 ( -0.271 -0.080 0.000) 0.283 27.169 ( 0.768 0.655 0.000) 1.009 27.194 ( -0.694 -0.650 0.000) 0.951 27.229 ( 0.024 -0.131 0.000) 0.133 27.542 ( -18.676 -7.915 0.000) 20.284 27.734 ( 9.317 17.514 0.000) 19.838 28.624 ( -9.090 -20.859 0.000) 22.753 28.643 ( 1.844 -17.738 0.000) 17.833 29.662 ( 3.171 5.801 0.000) 6.611 29.781 ( -0.819 1.283 0.000) 1.522 29.843 ( -0.048 -0.186 0.000) 0.192 30.068 ( 2.487 5.216 0.000) 5.779 30.101 ( -5.026 18.024 0.000) 18.712 30.242 ( 0.083 -1.056 0.000) 1.059 30.360 ( -3.161 -7.730 0.000) 8.351 30.531 ( 12.836 1.577 0.000) 12.932 30.830 ( -7.588 -9.501 0.000) 12.159 30.868 ( -0.265 1.959 0.000) 1.977 32.125 ( 7.580 10.339 0.000) 12.820 32.593 ( -7.460 -11.089 0.000) 13.365 34.083 ( 0.554 0.863 0.000) 1.025 34.107 ( 0.708 1.060 0.000) 1.274 35.229 ( -1.774 3.817 0.000) 4.209 35.500 ( 2.035 -3.395 0.000) 3.958 35.557 ( -0.735 6.572 0.000) 6.613 36.088 ( 5.237 -10.145 0.000) 11.417 36.202 ( -3.189 4.628 0.000) 5.620 36.386 ( -0.198 -3.215 0.000) 3.221 36.425 ( -1.748 -4.082 0.000) 4.441 36.500 ( -1.578 -0.092 0.000) 1.580 37.730 ( 6.800 7.902 0.000) 10.425 37.906 ( -5.961 -3.928 0.000) 7.139 ======================= Grid point 15 (7/21) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.072 ( -13.131 -22.743 0.000) 26.261 3.072 ( 13.131 22.743 0.000) 26.261 3.167 ( -0.000 -0.000 0.000) 0.000 3.631 ( -0.000 -0.000 0.000) 0.000 3.914 ( -0.000 -0.000 0.000) 0.000 4.086 ( -1.035 -1.793 0.000) 2.070 4.086 ( 1.035 1.793 0.000) 2.070 4.486 ( -0.000 -0.000 0.000) 0.000 4.505 ( -8.086 -14.005 0.000) 16.172 4.505 ( 8.086 14.005 0.000) 16.172 4.836 ( -5.571 -9.649 0.000) 11.141 4.836 ( 5.571 9.649 0.000) 11.141 4.961 ( -6.525 -11.302 0.000) 13.050 4.961 ( 6.525 11.302 0.000) 13.050 5.158 ( -2.870 -4.971 0.000) 5.740 5.158 ( 2.870 4.971 0.000) 5.740 5.421 ( -0.000 -0.000 0.000) 0.000 5.540 ( -4.698 -8.137 0.000) 9.396 5.540 ( 4.698 8.137 0.000) 9.396 5.849 ( -1.350 -2.338 0.000) 2.699 5.849 ( 1.350 2.338 0.000) 2.699 5.875 ( -0.000 -0.000 0.000) 0.000 6.025 ( -0.000 -0.000 0.000) 0.000 6.098 ( -0.000 -0.000 0.000) 0.000 6.203 ( -1.955 -3.386 0.000) 3.910 6.203 ( 1.955 3.386 0.000) 3.910 6.821 ( -2.068 -3.581 0.000) 4.135 6.821 ( 2.068 3.581 0.000) 4.135 6.850 ( -0.000 -0.000 0.000) 0.000 7.050 ( -0.000 -0.000 0.000) 0.000 7.364 ( -0.000 -0.000 0.000) 0.000 7.418 ( -0.000 -0.000 0.000) 0.000 7.447 ( -2.556 -4.427 0.000) 5.112 7.447 ( 2.556 4.427 0.000) 5.112 7.537 ( -0.000 -0.000 0.000) 0.000 7.549 ( -14.227 -24.641 0.000) 28.454 7.549 ( 14.227 24.641 0.000) 28.454 7.814 ( -0.000 -0.000 0.000) 0.000 7.869 ( -0.000 -0.000 0.000) 0.000 7.883 ( -0.000 -0.000 0.000) 0.000 8.247 ( -0.587 -1.017 0.000) 1.174 8.247 ( 0.587 1.017 0.000) 1.174 8.309 ( -0.000 -0.000 0.000) 0.000 8.598 ( -3.262 -5.649 0.000) 6.523 8.598 ( 3.262 5.649 0.000) 6.523 8.635 ( -1.723 -2.984 0.000) 3.445 8.635 ( 1.723 2.984 0.000) 3.445 9.234 ( -6.415 -11.111 0.000) 12.829 9.234 ( 6.415 11.111 0.000) 12.829 9.414 ( -3.500 -6.061 0.000) 6.999 9.414 ( 3.500 6.061 0.000) 6.999 9.815 ( -0.000 -0.000 0.000) 0.000 9.931 ( -0.173 -0.299 0.000) 0.345 9.931 ( 0.173 0.299 0.000) 0.345 9.932 ( -7.395 -12.809 0.000) 14.791 9.932 ( 7.395 12.809 0.000) 14.791 10.025 ( -1.518 -2.630 0.000) 3.037 10.025 ( 1.518 2.630 0.000) 3.037 10.228 ( -4.732 -8.195 0.000) 9.463 10.228 ( 4.732 8.195 0.000) 9.463 10.366 ( -0.000 -0.000 0.000) 0.000 10.611 ( -0.000 -0.000 0.000) 0.000 10.757 ( -0.000 -0.000 0.000) 0.000 11.132 ( -0.000 -0.000 0.000) 0.000 11.421 ( -0.000 -0.000 0.000) 0.000 11.552 ( -4.120 -7.136 0.000) 8.239 11.552 ( 4.120 7.136 0.000) 8.239 11.590 ( -0.367 -0.635 0.000) 0.734 11.590 ( 0.367 0.635 0.000) 0.734 11.739 ( -0.252 -0.437 0.000) 0.504 11.739 ( 0.252 0.437 0.000) 0.504 11.849 ( -0.000 -0.000 0.000) 0.000 11.855 ( -0.000 -0.000 0.000) 0.000 12.394 ( -2.287 -3.961 0.000) 4.574 12.394 ( 2.287 3.961 0.000) 4.574 12.605 ( -4.495 -7.786 0.000) 8.990 12.605 ( 4.495 7.786 0.000) 8.990 12.735 ( -5.698 -9.869 0.000) 11.396 12.735 ( 5.698 9.869 0.000) 11.396 13.155 ( -0.000 -0.000 0.000) 0.000 13.223 ( -0.000 -0.000 0.000) 0.000 13.475 ( -0.000 -0.000 0.000) 0.000 13.935 ( -4.258 -7.375 0.000) 8.516 13.935 ( 4.258 7.375 0.000) 8.516 14.121 ( -2.188 -3.790 0.000) 4.377 14.121 ( 2.188 3.790 0.000) 4.377 14.423 ( -0.000 -0.000 0.000) 0.000 14.582 ( -5.074 -8.788 0.000) 10.147 14.582 ( 5.074 8.788 0.000) 10.147 14.894 ( -0.000 -0.000 0.000) 0.000 15.113 ( -0.000 -0.000 0.000) 0.000 15.170 ( 0.000 0.000 0.000) 0.000 15.270 ( -3.244 -5.619 0.000) 6.489 15.270 ( 3.244 5.619 0.000) 6.489 15.623 ( 0.000 0.000 0.000) 0.000 15.799 ( -1.016 -1.759 0.000) 2.032 15.799 ( 1.016 1.759 0.000) 2.032 15.921 ( -3.887 -6.733 0.000) 7.774 15.921 ( 3.887 6.733 0.000) 7.774 16.020 ( -4.626 -8.013 0.000) 9.253 16.020 ( 4.626 8.013 0.000) 9.253 16.056 ( -0.000 -0.000 0.000) 0.000 16.866 ( -4.430 -7.673 0.000) 8.860 16.866 ( 4.430 7.673 0.000) 8.860 17.269 ( -0.000 -0.000 0.000) 0.000 17.444 ( -1.718 -2.975 0.000) 3.435 17.444 ( 1.718 2.975 0.000) 3.435 17.551 ( -0.000 -0.000 0.000) 0.000 17.621 ( -0.000 -0.000 0.000) 0.000 17.861 ( -0.000 -0.000 0.000) 0.000 18.016 ( -5.358 -9.280 0.000) 10.716 18.016 ( 5.358 9.280 0.000) 10.716 18.540 ( -6.016 -10.419 0.000) 12.031 18.540 ( 6.016 10.419 0.000) 12.031 19.617 ( -4.616 -7.996 0.000) 9.233 19.617 ( 4.616 7.996 0.000) 9.233 19.941 ( -6.869 -11.898 0.000) 13.738 19.941 ( 6.869 11.898 0.000) 13.738 20.249 ( -0.000 -0.000 0.000) 0.000 20.433 ( -0.000 -0.000 0.000) 0.000 20.444 ( -0.000 -0.000 0.000) 0.000 20.751 ( -0.000 -0.000 0.000) 0.000 21.039 ( -0.887 -1.537 0.000) 1.775 21.039 ( 0.887 1.537 0.000) 1.775 21.452 ( -5.270 -9.128 0.000) 10.540 21.452 ( 5.270 9.128 0.000) 10.540 22.138 ( -6.395 -11.076 0.000) 12.790 22.138 ( 6.395 11.076 0.000) 12.790 22.673 ( -7.285 -12.618 0.000) 14.569 22.673 ( 7.285 12.618 0.000) 14.569 23.360 ( -0.000 -0.000 0.000) 0.000 23.430 ( -0.000 -0.000 0.000) 0.000 23.773 ( -2.706 -4.686 0.000) 5.411 23.773 ( 2.706 4.686 0.000) 5.411 24.200 ( -0.000 -0.000 0.000) 0.000 24.724 ( -0.000 -0.000 0.000) 0.000 25.814 ( -4.750 -8.228 0.000) 9.501 25.814 ( 4.750 8.228 0.000) 9.501 26.665 ( -0.000 -0.000 0.000) 0.000 27.130 ( -0.241 -0.417 0.000) 0.482 27.130 ( 0.241 0.417 0.000) 0.482 27.145 ( -0.000 -0.000 0.000) 0.000 27.181 ( -0.290 -0.503 0.000) 0.580 27.181 ( 0.290 0.503 0.000) 0.580 27.227 ( 0.000 0.000 0.000) 0.000 27.344 ( -6.285 -10.886 0.000) 12.570 27.344 ( 6.285 10.886 0.000) 12.570 28.163 ( -11.125 -19.268 0.000) 22.249 28.163 ( 11.125 19.268 0.000) 22.249 28.415 ( -0.000 -0.000 0.000) 0.000 29.762 ( -1.509 -2.614 0.000) 3.018 29.762 ( 1.509 2.614 0.000) 3.018 29.841 ( -0.000 -0.000 0.000) 0.000 30.199 ( -3.627 -6.282 0.000) 7.254 30.199 ( 3.627 6.282 0.000) 7.254 30.224 ( -0.000 -0.000 0.000) 0.000 30.451 ( -6.149 -10.651 0.000) 12.299 30.451 ( 6.149 10.651 0.000) 12.299 30.679 ( 0.000 0.000 0.000) 0.000 30.893 ( -0.000 -0.000 0.000) 0.000 32.354 ( -5.731 -9.926 0.000) 11.461 32.354 ( 5.731 9.926 0.000) 11.461 34.093 ( -0.000 -0.000 0.000) 0.000 34.119 ( -0.000 -0.000 0.000) 0.000 35.354 ( -3.838 -6.648 0.000) 7.676 35.354 ( 3.838 6.648 0.000) 7.676 35.803 ( -7.314 -12.668 0.000) 14.627 35.803 ( 7.314 12.668 0.000) 14.627 36.326 ( -2.772 -4.802 0.000) 5.544 36.326 ( 2.772 4.802 0.000) 5.544 36.353 ( -0.000 -0.000 0.000) 0.000 36.501 ( -0.000 -0.000 0.000) 0.000 37.841 ( -1.482 -2.566 0.000) 2.963 37.841 ( 1.482 2.566 0.000) 2.963 ======================= Grid point 43 (8/21) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -0.000 -0.000 47.996) 47.996 1.027 ( -0.000 0.000 47.996) 47.996 2.285 ( 0.000 0.000 102.392) 102.392 3.888 ( -0.000 0.000 -23.960) 23.960 3.888 ( 0.000 0.000 -23.960) 23.960 3.983 ( -0.000 0.000 20.375) 20.375 4.183 ( -0.000 -0.000 3.523) 3.523 4.183 ( 0.000 -0.000 3.523) 3.523 4.340 ( 0.000 0.000 16.367) 16.367 4.340 ( 0.000 -0.000 16.367) 16.367 4.462 ( 0.000 -0.000 15.090) 15.090 4.462 ( 0.000 -0.000 15.090) 15.090 4.791 ( 0.000 -0.000 -0.563) 0.563 5.065 ( 0.000 -0.000 -4.598) 4.598 5.065 ( -0.000 -0.000 -4.598) 4.598 5.173 ( 0.000 0.000 -4.150) 4.150 5.173 ( -0.000 -0.000 -4.150) 4.150 5.552 ( 0.000 0.000 3.451) 3.451 5.630 ( 0.000 0.000 12.062) 12.062 5.630 ( 0.000 0.000 12.062) 12.062 5.880 ( 0.000 0.000 5.504) 5.504 5.880 ( 0.000 -0.000 5.504) 5.504 6.111 ( -0.000 0.000 -8.272) 8.272 6.133 ( 0.000 0.000 7.215) 7.215 6.250 ( -0.000 0.000 -12.073) 12.073 6.289 ( 0.000 0.000 -0.663) 0.663 6.461 ( 0.000 -0.000 -2.769) 2.769 6.461 ( 0.000 0.000 -2.769) 2.769 6.514 ( 0.000 0.000 6.108) 6.108 6.641 ( 0.000 0.000 9.162) 9.162 7.067 ( 0.000 -0.000 -16.321) 16.321 7.067 ( 0.000 -0.000 -16.321) 16.321 7.265 ( 0.000 -0.000 -21.038) 21.038 7.265 ( 0.000 -0.000 -21.038) 21.038 7.584 ( 0.000 0.000 -23.550) 23.550 7.644 ( -0.000 0.000 -12.445) 12.445 7.696 ( 0.000 -0.000 13.957) 13.957 7.696 ( 0.000 0.000 13.957) 13.957 7.999 ( 0.000 0.000 -24.600) 24.600 8.065 ( 0.000 -0.000 -40.267) 40.267 8.272 ( -0.000 0.000 6.014) 6.014 8.272 ( 0.000 -0.000 6.014) 6.014 8.407 ( 0.000 -0.000 -13.844) 13.844 8.407 ( -0.000 -0.000 -13.844) 13.844 8.916 ( 0.000 0.000 -8.229) 8.229 8.916 ( 0.000 0.000 -8.229) 8.229 8.962 ( 0.000 -0.000 -5.494) 5.494 9.005 ( 0.000 -0.000 10.119) 10.119 9.005 ( 0.000 0.000 10.119) 10.119 9.196 ( -0.000 -0.000 -3.103) 3.103 9.290 ( 0.000 -0.000 29.235) 29.235 9.330 ( 0.000 -0.000 33.846) 33.846 10.122 ( 0.000 0.000 22.119) 22.119 10.183 ( 0.000 0.000 13.394) 13.394 10.183 ( 0.000 -0.000 13.394) 13.394 10.185 ( 0.000 0.000 23.563) 23.563 10.185 ( 0.000 -0.000 23.563) 23.563 10.464 ( 0.000 0.000 -23.253) 23.253 10.464 ( 0.000 -0.000 -23.253) 23.253 10.499 ( 0.000 0.000 22.792) 22.792 10.499 ( -0.000 0.000 22.792) 22.792 10.999 ( -0.000 0.000 -6.435) 6.435 11.120 ( 0.000 0.000 -2.639) 2.639 11.120 ( 0.000 0.000 -2.639) 2.639 11.221 ( 0.000 -0.000 7.781) 7.781 11.382 ( 0.000 0.000 18.930) 18.930 11.382 ( 0.000 -0.000 18.930) 18.930 11.557 ( 0.000 0.000 0.000) 0.000 11.707 ( -0.000 0.000 -27.134) 27.134 11.707 ( 0.000 0.000 -27.134) 27.134 12.006 ( 0.000 -0.000 -1.802) 1.802 12.185 ( 0.000 0.000 -13.638) 13.638 12.185 ( 0.000 0.000 -13.638) 13.638 12.277 ( 0.000 -0.000 -20.362) 20.362 12.643 ( -0.000 0.000 -0.418) 0.418 12.939 ( -0.000 -0.000 -13.551) 13.551 12.939 ( 0.000 0.000 -13.551) 13.551 13.192 ( 0.000 -0.000 23.935) 23.935 13.192 ( -0.000 -0.000 23.935) 23.935 13.303 ( 0.000 0.000 14.470) 14.470 13.448 ( 0.000 -0.000 2.162) 2.162 13.448 ( -0.000 0.000 2.162) 2.162 13.488 ( 0.000 0.000 -25.285) 25.285 13.557 ( 0.000 -0.000 9.169) 9.169 13.994 ( 0.000 0.000 -6.456) 6.456 13.994 ( -0.000 0.000 -6.456) 6.456 14.087 ( -0.000 0.000 -10.675) 10.675 14.750 ( 0.000 -0.000 -17.303) 17.303 14.750 ( 0.000 0.000 -17.303) 17.303 14.804 ( 0.000 0.000 -23.698) 23.698 14.933 ( 0.000 0.000 11.263) 11.263 14.994 ( 0.000 0.000 -0.544) 0.544 14.994 ( 0.000 0.000 -0.544) 0.544 15.030 ( -0.000 0.000 3.429) 3.429 15.481 ( 0.000 -0.000 -8.896) 8.896 15.481 ( 0.000 -0.000 -8.896) 8.896 15.733 ( 0.000 -0.000 4.172) 4.172 15.733 ( -0.000 0.000 4.172) 4.172 16.008 ( 0.000 0.000 6.347) 6.347 16.207 ( 0.000 0.000 -2.992) 2.992 16.207 ( -0.000 -0.000 -2.992) 2.992 16.494 ( 0.000 -0.000 16.720) 16.720 17.003 ( -0.000 0.000 2.478) 2.478 17.401 ( 0.000 -0.000 5.765) 5.765 17.401 ( 0.000 0.000 5.765) 5.765 17.466 ( 0.000 0.000 22.223) 22.223 17.466 ( -0.000 -0.000 22.223) 22.223 17.518 ( 0.000 0.000 11.424) 11.424 17.808 ( 0.000 0.000 -2.821) 2.821 17.808 ( 0.000 0.000 -2.821) 2.821 18.068 ( -0.000 0.000 -3.912) 3.912 18.862 ( 0.000 0.000 -12.026) 12.026 18.862 ( 0.000 -0.000 -12.026) 12.026 18.979 ( 0.000 0.000 6.078) 6.078 19.237 ( 0.000 0.000 -0.178) 0.178 19.328 ( 0.000 0.000 -32.701) 32.701 19.740 ( 0.000 0.000 2.985) 2.985 19.740 ( -0.000 0.000 2.985) 2.985 19.998 ( -0.000 0.000 -2.381) 2.381 19.998 ( 0.000 -0.000 -2.381) 2.381 20.278 ( 0.000 0.000 7.186) 7.186 20.278 ( 0.000 -0.000 7.186) 7.186 20.774 ( 0.000 -0.000 -3.559) 3.559 20.774 ( 0.000 -0.000 -3.559) 3.559 21.854 ( -0.000 0.000 5.082) 5.082 21.854 ( -0.000 -0.000 5.082) 5.082 22.128 ( -0.000 -0.000 5.732) 5.732 22.417 ( 0.000 0.000 -6.979) 6.979 22.417 ( 0.000 -0.000 -6.979) 6.979 23.011 ( 0.000 0.000 -18.636) 18.636 23.210 ( 0.000 0.000 16.314) 16.314 23.587 ( 0.000 0.000 9.658) 9.658 23.587 ( 0.000 -0.000 9.658) 9.658 23.814 ( 0.000 -0.000 -0.575) 0.575 24.278 ( 0.000 0.000 -6.273) 6.273 24.278 ( 0.000 0.000 -6.273) 6.273 24.350 ( 0.000 -0.000 22.927) 22.927 26.039 ( 0.000 -0.000 -21.082) 21.082 26.062 ( 0.000 -0.000 8.962) 8.962 26.957 ( 0.000 -0.000 -0.192) 0.192 26.957 ( -0.000 0.000 -0.192) 0.192 26.973 ( 0.000 -0.000 -11.140) 11.140 27.095 ( 0.000 0.000 -2.515) 2.515 27.095 ( 0.000 0.000 -2.515) 2.515 27.285 ( 0.000 0.000 5.431) 5.431 27.285 ( 0.000 0.000 5.431) 5.431 28.136 ( 0.000 -0.000 -12.430) 12.430 28.136 ( -0.000 0.000 -12.430) 12.430 29.524 ( 0.000 -0.000 15.109) 15.109 29.524 ( 0.000 0.000 15.109) 15.109 29.715 ( 0.000 -0.000 24.997) 24.997 29.863 ( 0.000 -0.000 2.247) 2.247 29.863 ( 0.000 -0.000 2.247) 2.247 29.975 ( 0.000 -0.000 3.257) 3.257 29.975 ( 0.000 0.000 3.257) 3.257 30.125 ( 0.000 0.000 6.854) 6.854 30.699 ( 0.000 -0.000 -10.502) 10.502 30.699 ( -0.000 0.000 -10.502) 10.502 31.010 ( -0.000 -0.000 -13.972) 13.972 31.355 ( 0.000 0.000 -13.288) 13.288 32.549 ( 0.000 -0.000 9.231) 9.231 33.107 ( 0.000 -0.000 -4.483) 4.483 34.007 ( -0.000 -0.000 0.041) 0.041 34.009 ( 0.000 -0.000 -0.003) 0.003 35.264 ( -0.000 -0.000 1.581) 1.581 35.264 ( 0.000 0.000 1.581) 1.581 35.452 ( 0.000 -0.000 -2.375) 2.375 35.452 ( 0.000 -0.000 -2.375) 2.375 36.268 ( -0.000 0.000 6.533) 6.533 36.355 ( 0.000 0.000 4.201) 4.201 36.355 ( -0.000 0.000 4.201) 4.201 36.781 ( 0.000 0.000 -4.800) 4.800 36.781 ( 0.000 0.000 -4.800) 4.800 36.931 ( 0.000 0.000 -7.523) 7.523 ======================= Grid point 44 (9/21) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 36.736 21.210 30.998) 52.538 1.991 ( 40.765 23.535 41.902) 63.019 2.845 ( 53.821 31.073 66.069) 90.705 3.802 ( -6.411 -3.701 -8.686) 11.412 3.858 ( -2.393 -1.381 -3.613) 4.548 4.047 ( 6.283 3.627 13.787) 15.579 4.176 ( -1.593 -0.920 2.868) 3.407 4.298 ( 0.785 0.453 11.316) 11.353 4.336 ( 8.804 5.083 5.772) 11.690 4.359 ( 0.783 0.452 18.975) 18.996 4.597 ( 8.720 5.035 15.368) 18.373 4.686 ( 14.754 8.518 10.852) 20.198 4.814 ( -0.439 -0.253 -0.288) 0.583 4.938 ( -5.050 -2.916 -9.041) 10.759 5.017 ( 4.500 2.598 -12.910) 13.917 5.331 ( 6.518 3.763 -3.644) 8.362 5.348 ( 6.807 3.930 -4.315) 8.967 5.555 ( -1.366 -0.789 4.650) 4.910 5.562 ( -4.007 -2.313 9.703) 10.749 5.621 ( -2.387 -1.378 6.284) 6.862 5.784 ( -7.393 -4.269 4.339) 9.577 5.818 ( -1.394 -0.805 4.695) 4.963 5.878 ( -10.438 -6.027 -1.240) 12.117 6.072 ( -3.001 -1.732 7.507) 8.268 6.110 ( -7.133 -4.118 -2.180) 8.520 6.351 ( 4.470 2.581 -11.434) 12.545 6.436 ( 6.292 3.633 -3.635) 8.124 6.612 ( 2.498 1.442 5.169) 5.920 6.747 ( 11.572 6.681 7.520) 15.333 6.762 ( 9.849 5.686 -3.779) 11.984 7.022 ( -3.850 -2.223 -14.637) 15.297 7.119 ( -0.606 -0.350 -14.871) 14.887 7.308 ( 1.933 1.116 -20.046) 20.170 7.325 ( 7.493 4.326 -14.628) 16.995 7.467 ( -10.304 -5.949 1.271) 11.965 7.624 ( 0.356 0.206 -21.319) 21.323 7.629 ( -11.076 -6.395 -3.384) 13.229 7.686 ( 0.165 0.095 -4.931) 4.935 7.937 ( -5.743 -3.316 -26.968) 27.772 8.053 ( 7.545 4.356 -15.598) 17.866 8.302 ( -7.713 -4.453 -8.887) 12.582 8.329 ( 4.059 2.343 2.577) 5.349 8.387 ( -2.763 -1.595 -21.320) 21.557 8.509 ( 15.827 9.138 0.088) 18.276 8.814 ( -3.732 -2.155 1.830) 4.682 8.881 ( -0.748 -0.432 -4.137) 4.227 8.955 ( -10.585 -6.111 0.395) 12.229 8.975 ( 4.657 2.689 10.795) 12.060 9.171 ( 7.180 4.145 2.057) 8.542 9.295 ( 9.860 5.693 5.350) 12.580 9.381 ( 7.074 4.084 27.459) 28.648 9.452 ( 9.960 5.750 25.664) 28.123 9.955 ( -10.820 -6.247 12.470) 17.652 9.983 ( -10.020 -5.785 17.307) 20.818 10.061 ( -5.040 -2.910 15.924) 16.954 10.249 ( 0.279 0.161 21.792) 21.795 10.261 ( 1.257 0.726 12.428) 12.512 10.459 ( -0.816 -0.471 -10.953) 10.994 10.525 ( 0.195 0.112 -6.855) 6.858 10.580 ( 3.045 1.758 9.671) 10.290 10.611 ( 6.007 3.468 11.590) 13.507 10.884 ( -12.761 -7.368 1.085) 14.775 10.924 ( -7.119 -4.110 11.161) 13.861 11.088 ( -2.858 -1.650 -2.258) 3.998 11.153 ( 0.088 0.051 -2.462) 2.464 11.299 ( -5.268 -3.041 15.582) 16.727 11.393 ( -8.162 -4.712 0.923) 9.469 11.519 ( -3.577 -2.065 -0.481) 4.158 11.600 ( 1.756 1.014 -7.738) 7.999 11.716 ( 0.376 0.217 -23.738) 23.742 11.991 ( -1.185 -0.684 -4.497) 4.701 12.133 ( -3.797 -2.192 -13.491) 14.185 12.188 ( 0.984 0.568 -10.774) 10.834 12.226 ( -6.142 -3.546 -19.762) 20.996 12.354 ( -10.017 -5.783 8.192) 14.174 12.603 ( -18.623 -10.752 30.378) 37.219 12.863 ( -5.526 -3.190 -9.180) 11.179 12.959 ( 0.216 0.124 -9.574) 9.577 13.093 ( -6.583 -3.801 10.656) 13.089 13.143 ( -10.197 -5.888 16.050) 19.906 13.413 ( -4.305 -2.485 -20.993) 21.574 13.471 ( 3.969 2.292 0.379) 4.599 13.500 ( 2.487 1.436 3.968) 4.898 13.807 ( 30.547 17.636 9.106) 36.430 14.013 ( -1.163 -0.672 -8.509) 8.614 14.145 ( 6.144 3.547 -4.270) 8.281 14.372 ( 0.580 0.335 -8.158) 8.186 14.672 ( -8.708 -5.028 -26.437) 28.284 14.794 ( -1.273 -0.735 -0.825) 1.686 14.804 ( 0.640 0.370 -7.986) 8.020 14.881 ( -8.860 -5.115 -1.920) 10.410 14.977 ( 7.163 4.135 -5.300) 9.823 15.113 ( 8.036 4.640 -0.154) 9.281 15.263 ( 4.816 2.780 -20.043) 20.800 15.411 ( -4.884 -2.820 -5.087) 7.595 15.725 ( -1.123 -0.648 2.661) 2.960 15.741 ( 3.848 2.221 -3.363) 5.572 15.836 ( 6.276 3.623 -7.781) 10.633 16.051 ( -1.715 -0.990 2.140) 2.915 16.137 ( -5.608 -3.238 0.870) 6.533 16.236 ( 7.494 4.326 -9.129) 12.578 16.473 ( -1.080 -0.624 16.747) 16.793 16.934 ( -4.592 -2.651 4.590) 7.014 17.254 ( -6.869 -3.966 7.218) 10.724 17.271 ( -7.595 -4.385 5.456) 10.328 17.399 ( -3.492 -2.016 7.619) 8.620 17.629 ( 7.862 4.539 12.905) 15.778 17.680 ( 3.997 2.308 10.699) 11.652 17.753 ( -0.204 -0.118 4.060) 4.066 17.770 ( -2.605 -1.504 -1.451) 3.339 17.966 ( -6.703 -3.870 -3.915) 8.674 18.750 ( -9.554 -5.516 -6.783) 12.950 18.864 ( -8.930 -5.156 9.482) 14.009 18.924 ( 3.567 2.059 -12.731) 13.381 19.284 ( 1.449 0.837 -6.997) 7.194 19.295 ( -0.594 -0.343 -25.489) 25.498 19.785 ( 3.317 1.915 3.009) 4.871 19.856 ( 8.934 5.158 0.096) 10.317 20.099 ( 8.438 4.872 -3.267) 10.276 20.129 ( 4.308 2.487 -7.594) 9.078 20.398 ( 7.700 4.446 0.742) 8.922 20.476 ( 11.971 6.912 4.446) 14.521 20.782 ( 0.648 0.374 -2.400) 2.514 20.827 ( 3.429 1.980 -4.711) 6.154 21.446 ( -15.325 -8.848 9.052) 19.877 21.728 ( -5.936 -3.427 2.068) 7.160 22.206 ( -2.425 -1.400 -2.770) 3.939 22.309 ( -5.705 -3.294 -10.105) 12.063 22.756 ( -20.142 -11.629 29.527) 37.587 22.845 ( 26.065 15.049 -0.219) 30.098 23.295 ( 16.652 9.614 -12.745) 23.068 23.554 ( -5.613 -3.241 1.032) 6.563 23.575 ( -0.994 -0.574 10.170) 10.235 23.746 ( -1.396 -0.806 9.056) 9.198 24.287 ( 0.359 0.207 -5.800) 5.815 24.340 ( -1.039 -0.600 22.842) 22.874 24.734 ( 23.098 13.336 -22.927) 35.171 26.000 ( -3.304 -1.908 -21.027) 21.370 26.203 ( 11.086 6.400 4.925) 13.715 26.814 ( -6.293 -3.633 -6.167) 9.531 27.064 ( 7.149 4.128 -1.725) 8.433 27.065 ( 2.039 1.177 -4.787) 5.335 27.103 ( 1.443 0.833 -2.223) 2.778 27.128 ( 2.850 1.646 -0.005) 3.291 27.286 ( 0.069 0.040 6.043) 6.043 27.302 ( 2.068 1.194 6.631) 7.048 27.923 ( -14.359 -8.290 12.587) 20.817 28.051 ( -6.816 -3.935 -8.130) 11.315 29.459 ( -22.711 -13.112 19.155) 32.475 29.543 ( -7.249 -4.185 7.366) 11.150 29.559 ( -5.186 -2.994 2.435) 6.464 29.576 ( -12.411 -7.166 5.112) 15.216 29.857 ( 5.355 3.092 16.639) 17.750 29.887 ( 3.665 2.116 9.656) 10.543 29.946 ( 2.767 1.598 4.239) 5.308 30.269 ( 4.907 2.833 6.485) 8.612 30.594 ( -7.144 -4.125 -9.387) 12.497 30.709 ( 0.744 0.430 -10.276) 10.312 30.802 ( -11.863 -6.849 11.194) 17.690 31.325 ( -21.207 -12.244 34.360) 42.193 31.496 ( 10.157 5.864 -13.610) 17.966 32.960 ( -11.050 -6.379 -8.577) 15.374 34.025 ( 1.418 0.819 0.068) 1.639 34.032 ( 1.763 1.018 -0.079) 2.037 35.254 ( -1.195 -0.690 1.618) 2.127 35.402 ( 8.200 4.734 4.369) 10.428 35.454 ( 1.582 0.914 -0.595) 1.922 36.213 ( -2.198 -1.269 4.214) 4.920 36.305 ( -3.816 -2.203 3.234) 5.466 36.427 ( 3.703 2.138 6.301) 7.614 36.594 ( -6.727 -3.884 -5.729) 9.652 36.710 ( -5.621 -3.245 -4.056) 7.654 37.004 ( 41.579 24.006 -53.709) 72.040 37.174 ( 15.909 9.185 -12.693) 22.329 ======================= Grid point 45 (10/21) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 33.332 19.244 19.372) 43.088 2.738 ( 27.234 15.724 53.863) 62.371 3.636 ( -6.112 -3.529 6.261) 9.435 3.838 ( 0.911 0.526 11.162) 11.211 4.071 ( -7.085 -4.091 3.282) 8.815 4.112 ( -1.671 -0.965 16.563) 16.675 4.276 ( 2.236 1.291 19.106) 19.279 4.302 ( -4.356 -2.515 25.407) 25.900 4.391 ( 43.691 25.225 13.416) 52.203 4.626 ( 13.004 7.508 -5.644) 16.041 4.809 ( 1.421 0.821 -3.362) 3.741 4.855 ( 10.872 6.277 8.416) 15.114 4.895 ( 3.955 2.284 -0.927) 4.661 5.057 ( -5.567 -3.214 9.979) 11.870 5.124 ( -0.407 -0.235 -5.834) 5.853 5.173 ( 18.817 10.864 -2.776) 21.904 5.455 ( 5.535 3.195 -2.063) 6.716 5.539 ( -5.133 -2.964 3.633) 6.952 5.586 ( 5.215 3.011 -1.464) 6.197 5.624 ( 4.629 2.673 2.236) 5.794 5.699 ( 3.132 1.808 -1.553) 3.936 5.861 ( -7.681 -4.434 1.188) 8.948 5.945 ( 6.970 4.024 10.363) 13.121 5.973 ( 9.361 5.405 -4.769) 11.815 6.046 ( 2.723 1.572 -0.806) 3.246 6.270 ( -9.641 -5.566 -2.669) 11.448 6.580 ( 3.459 1.997 -4.623) 6.109 6.704 ( -16.659 -9.618 -5.421) 19.985 6.780 ( 7.542 4.354 -3.874) 9.531 6.978 ( 2.066 1.193 0.156) 2.390 7.019 ( 10.311 5.953 8.802) 14.807 7.182 ( 5.486 3.167 -9.718) 11.600 7.204 ( -8.870 -5.121 -4.936) 11.370 7.306 ( -7.499 -4.330 -9.776) 13.060 7.397 ( -1.167 -0.674 -17.690) 17.741 7.437 ( 0.783 0.452 -17.780) 17.803 7.596 ( -8.121 -4.689 -32.428) 33.757 7.660 ( 5.892 3.402 -9.830) 11.955 7.956 ( 5.952 3.436 -11.120) 13.073 8.012 ( -16.085 -9.287 -5.393) 19.341 8.061 ( -20.870 -12.049 3.344) 24.330 8.256 ( -2.894 -1.671 -31.443) 31.620 8.544 ( 9.130 5.271 6.247) 12.254 8.606 ( 1.023 0.591 5.175) 5.308 8.813 ( -4.647 -2.683 -3.324) 6.312 8.858 ( 3.819 2.205 4.279) 6.145 8.925 ( 11.560 6.674 -0.354) 13.353 9.124 ( -2.963 -1.711 6.229) 7.107 9.304 ( 10.520 6.074 20.756) 24.049 9.567 ( 11.294 6.521 8.653) 15.651 9.584 ( 8.171 4.717 26.786) 28.399 9.724 ( 9.510 5.491 7.363) 13.221 9.738 ( -4.624 -2.670 -0.615) 5.375 9.782 ( -3.787 -2.186 15.675) 16.274 9.951 ( -3.171 -1.831 8.725) 9.462 10.166 ( -8.517 -4.917 -4.820) 10.952 10.248 ( 0.150 0.087 18.346) 18.346 10.367 ( -9.983 -5.764 3.296) 11.990 10.404 ( -3.093 -1.786 -0.154) 3.574 10.465 ( -10.111 -5.838 11.210) 16.186 10.642 ( -3.549 -2.049 14.188) 14.768 10.648 ( -4.305 -2.486 1.996) 5.357 10.938 ( -9.049 -5.225 1.466) 10.551 10.969 ( 9.209 5.317 1.830) 10.790 11.201 ( -4.002 -2.311 12.720) 13.533 11.268 ( 8.252 4.764 -1.876) 9.711 11.309 ( 0.380 0.219 -4.975) 4.994 11.475 ( 3.328 1.921 -8.579) 9.400 11.680 ( 3.100 1.790 -7.240) 8.077 11.707 ( -1.160 -0.669 -16.457) 16.512 11.951 ( -12.252 -7.074 -9.320) 16.942 11.957 ( -1.762 -1.018 -6.317) 6.637 12.019 ( -8.655 -4.997 -4.335) 10.894 12.219 ( -3.886 -2.244 -3.927) 5.963 12.246 ( 3.460 1.997 -8.626) 9.506 12.430 ( -0.754 -0.436 16.522) 16.545 12.741 ( -3.307 -1.909 -6.820) 7.816 12.810 ( -12.242 -7.068 9.784) 17.192 12.915 ( -7.574 -4.373 -2.601) 9.124 13.007 ( 0.668 0.386 -4.475) 4.541 13.321 ( -3.245 -1.874 -7.703) 8.566 13.561 ( 2.633 1.520 6.527) 7.201 13.637 ( 10.267 5.928 0.678) 11.875 13.919 ( -5.817 -3.359 -15.516) 16.907 14.250 ( -2.546 -1.470 -3.713) 4.736 14.273 ( 0.819 0.473 -8.312) 8.366 14.486 ( -9.917 -5.726 1.118) 11.506 14.502 ( -1.881 -1.086 -18.335) 18.463 14.596 ( 19.197 11.083 2.847) 22.349 14.741 ( -1.610 -0.930 4.933) 5.272 14.921 ( 3.483 2.011 -10.134) 10.903 15.141 ( 1.484 0.857 -3.351) 3.764 15.263 ( 2.518 1.454 -4.324) 5.211 15.318 ( 0.783 0.452 -12.460) 12.493 15.357 ( 3.661 2.114 -9.512) 10.409 15.680 ( -1.690 -0.975 2.940) 3.528 15.718 ( -8.790 -5.075 -4.414) 11.068 15.853 ( 0.432 0.249 -0.058) 0.502 15.967 ( -1.684 -0.972 3.415) 3.930 16.000 ( -4.298 -2.482 8.546) 9.883 16.335 ( -0.097 -0.056 -4.640) 4.641 16.470 ( 0.867 0.501 14.892) 14.926 16.846 ( -1.647 -0.951 11.921) 12.071 17.107 ( -5.043 -2.912 0.357) 5.834 17.150 ( -1.917 -1.107 0.317) 2.236 17.313 ( -3.010 -1.738 0.968) 3.608 17.595 ( -4.161 -2.402 0.704) 4.856 17.699 ( -1.446 -0.835 -3.002) 3.435 17.738 ( -1.112 -0.642 7.503) 7.612 17.857 ( -0.380 -0.219 1.788) 1.841 17.913 ( 6.238 3.601 16.547) 18.046 18.453 ( -12.544 -7.242 -1.441) 14.556 18.609 ( -10.586 -6.112 14.400) 18.889 18.992 ( 1.965 1.135 -9.268) 9.542 19.254 ( -0.712 -0.411 -27.789) 27.801 19.323 ( -0.149 -0.086 -3.699) 3.703 19.892 ( 4.702 2.715 2.611) 6.025 20.091 ( 8.709 5.028 -4.583) 11.051 20.108 ( -5.310 -3.066 -5.786) 8.431 20.306 ( 6.547 3.780 -6.950) 10.269 20.514 ( 3.654 2.110 1.856) 4.610 20.689 ( 4.829 2.788 4.990) 7.483 20.798 ( 0.642 0.371 0.151) 0.757 20.838 ( -3.491 -2.016 -3.772) 5.521 21.333 ( 4.711 2.720 14.263) 15.265 21.743 ( 6.115 3.531 -3.815) 8.026 22.075 ( -8.329 -4.809 12.989) 16.162 22.229 ( 0.852 0.492 -9.392) 9.444 22.486 ( -2.999 -1.731 -1.054) 3.620 23.209 ( -16.824 -9.713 -5.738) 20.256 23.380 ( 16.076 9.282 1.430) 18.618 23.549 ( -0.799 -0.461 10.922) 10.961 23.643 ( 6.388 3.688 -2.189) 7.694 23.878 ( 11.334 6.544 12.765) 18.282 24.280 ( -2.415 -1.395 16.461) 16.695 24.290 ( -1.832 -1.058 -0.283) 2.134 25.211 ( 16.817 9.710 -22.892) 30.019 25.878 ( -6.879 -3.971 -21.160) 22.602 26.531 ( 14.227 8.214 -6.207) 17.562 26.682 ( -4.255 -2.457 -5.387) 7.291 27.095 ( 0.831 0.480 -4.282) 4.388 27.104 ( 0.449 0.259 -1.652) 1.732 27.193 ( 2.163 1.249 3.585) 4.369 27.221 ( 2.235 1.290 -1.102) 2.806 27.285 ( -0.233 -0.134 7.562) 7.567 27.493 ( 14.442 8.338 6.355) 17.846 27.630 ( -8.269 -4.774 27.540) 29.148 27.835 ( -10.039 -5.796 2.666) 11.894 28.976 ( -24.521 -14.157 -2.256) 28.405 28.988 ( -11.246 -6.493 -1.640) 13.089 29.615 ( 3.635 2.099 1.452) 4.442 29.622 ( 2.549 1.472 5.850) 6.549 29.843 ( -1.440 -0.832 3.601) 3.967 30.041 ( 4.602 2.657 4.149) 6.741 30.107 ( 7.940 4.584 21.354) 23.240 30.334 ( 0.966 0.558 7.062) 7.149 30.417 ( -6.808 -3.931 -7.010) 10.533 30.701 ( 1.310 0.756 8.132) 8.272 30.735 ( 1.612 0.930 -4.490) 4.860 31.059 ( -8.270 -4.775 11.232) 14.743 31.780 ( 12.489 7.210 -14.150) 20.203 32.644 ( -13.846 -7.994 -13.380) 20.848 34.065 ( 1.590 0.918 0.161) 1.843 34.080 ( 1.927 1.113 -0.165) 2.232 35.222 ( -1.208 -0.697 1.986) 2.427 35.432 ( -0.311 -0.179 -2.392) 2.419 35.651 ( 7.828 4.520 11.391) 14.542 36.190 ( -4.661 -2.691 1.734) 5.654 36.203 ( 1.461 0.844 1.942) 2.573 36.469 ( -3.226 -1.863 -2.818) 4.671 36.482 ( -1.194 -0.690 4.228) 4.447 36.557 ( -4.230 -2.442 1.876) 5.232 37.392 ( 9.021 5.208 -17.577) 20.431 37.583 ( 7.430 4.290 -28.600) 29.859 ======================= Grid point 46 (11/21) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 0.000 0.000 15.858) 15.858 3.187 ( 0.000 0.000 53.201) 53.201 3.558 ( 0.000 0.000 11.118) 11.118 3.867 ( 0.000 0.000 25.323) 25.323 3.927 ( 0.000 0.000 3.490) 3.490 3.929 ( 0.000 0.000 5.477) 5.477 4.239 ( 0.000 0.000 25.892) 25.892 4.275 ( 0.000 0.000 25.510) 25.510 4.617 ( 0.000 0.000 -6.571) 6.571 4.806 ( 0.000 0.000 -11.281) 11.281 4.839 ( 0.000 0.000 -0.505) 0.505 4.968 ( 0.000 0.000 -3.136) 3.136 5.029 ( 0.000 0.000 0.333) 0.333 5.070 ( 0.000 0.000 1.004) 1.004 5.157 ( 0.000 0.000 2.019) 2.019 5.369 ( 0.000 0.000 4.027) 4.027 5.484 ( 0.000 0.000 7.454) 7.454 5.650 ( 0.000 0.000 -2.081) 2.081 5.670 ( 0.000 0.000 -7.695) 7.695 5.853 ( 0.000 0.000 -1.473) 1.473 5.936 ( -0.000 -0.000 4.504) 4.504 5.941 ( 0.000 0.000 0.923) 0.923 5.964 ( -0.000 -0.000 0.544) 0.544 6.019 ( 0.000 0.000 1.159) 1.159 6.155 ( 0.000 0.000 -10.907) 10.907 6.279 ( 0.000 0.000 4.698) 4.698 6.355 ( -0.000 -0.000 10.020) 10.020 6.623 ( 0.000 0.000 2.173) 2.173 6.865 ( 0.000 0.000 -7.997) 7.997 7.031 ( 0.000 0.000 -3.390) 3.390 7.039 ( 0.000 0.000 -2.952) 2.952 7.115 ( -0.000 -0.000 7.042) 7.042 7.201 ( 0.000 0.000 -5.233) 5.233 7.234 ( 0.000 0.000 -10.521) 10.521 7.275 ( 0.000 0.000 -2.057) 2.057 7.430 ( 0.000 0.000 -27.836) 27.836 7.440 ( 0.000 0.000 -2.762) 2.762 7.453 ( -0.000 -0.000 -29.087) 29.087 7.787 ( 0.000 0.000 -14.073) 14.073 7.932 ( 0.000 0.000 6.995) 6.995 8.052 ( 0.000 0.000 -19.548) 19.548 8.252 ( 0.000 0.000 -18.509) 18.509 8.683 ( 0.000 0.000 5.557) 5.557 8.722 ( 0.000 0.000 16.618) 16.618 8.756 ( -0.000 -0.000 0.392) 0.392 8.866 ( 0.000 0.000 -0.415) 0.415 8.931 ( 0.000 0.000 -8.104) 8.104 9.076 ( 0.000 0.000 -3.023) 3.023 9.519 ( 0.000 0.000 28.239) 28.239 9.691 ( 0.000 0.000 24.083) 24.083 9.697 ( 0.000 0.000 -6.827) 6.827 9.721 ( -0.000 -0.000 0.908) 0.908 9.823 ( 0.000 0.000 11.879) 11.879 9.893 ( 0.000 0.000 8.757) 8.757 9.927 ( 0.000 0.000 6.124) 6.124 10.034 ( 0.000 0.000 4.714) 4.714 10.135 ( -0.000 -0.000 -4.140) 4.140 10.274 ( 0.000 0.000 12.034) 12.034 10.328 ( -0.000 -0.000 0.379) 0.379 10.333 ( 0.000 0.000 14.536) 14.536 10.536 ( -0.000 -0.000 4.110) 4.110 10.624 ( 0.000 0.000 15.302) 15.302 10.790 ( 0.000 0.000 2.375) 2.375 11.140 ( 0.000 0.000 7.196) 7.196 11.212 ( -0.000 -0.000 2.214) 2.214 11.310 ( -0.000 -0.000 -8.919) 8.919 11.371 ( 0.000 0.000 -4.919) 4.919 11.572 ( 0.000 0.000 -9.211) 9.211 11.684 ( 0.000 0.000 -13.207) 13.207 11.711 ( -0.000 -0.000 -4.418) 4.418 11.752 ( 0.000 0.000 -4.720) 4.720 11.851 ( 0.000 0.000 -4.600) 4.600 11.919 ( 0.000 0.000 -6.761) 6.761 12.164 ( 0.000 0.000 -3.495) 3.495 12.304 ( 0.000 0.000 -9.121) 9.121 12.442 ( 0.000 0.000 11.573) 11.573 12.637 ( 0.000 0.000 9.132) 9.132 12.728 ( -0.000 -0.000 -11.029) 11.029 12.782 ( 0.000 0.000 -2.656) 2.656 13.021 ( 0.000 0.000 -5.467) 5.467 13.274 ( 0.000 0.000 5.975) 5.975 13.603 ( 0.000 0.000 6.813) 6.813 13.826 ( 0.000 0.000 -26.221) 26.221 13.909 ( -0.000 -0.000 6.352) 6.352 14.028 ( 0.000 0.000 -4.912) 4.912 14.239 ( 0.000 0.000 -18.385) 18.385 14.341 ( 0.000 0.000 -0.635) 0.635 14.522 ( 0.000 0.000 -1.699) 1.699 14.724 ( 0.000 0.000 1.957) 1.957 14.921 ( 0.000 0.000 -10.471) 10.471 15.026 ( 0.000 0.000 -8.129) 8.129 15.112 ( 0.000 0.000 4.724) 4.724 15.310 ( 0.000 0.000 -9.757) 9.757 15.349 ( 0.000 0.000 0.443) 0.443 15.416 ( 0.000 0.000 -15.416) 15.416 15.475 ( -0.000 -0.000 -2.441) 2.441 15.668 ( 0.000 0.000 3.552) 3.552 15.872 ( 0.000 0.000 1.877) 1.877 15.950 ( 0.000 0.000 12.441) 12.441 15.952 ( 0.000 0.000 -1.719) 1.719 16.320 ( 0.000 0.000 0.474) 0.474 16.485 ( 0.000 0.000 12.263) 12.263 16.849 ( 0.000 0.000 18.425) 18.425 17.046 ( 0.000 0.000 -2.235) 2.235 17.132 ( 0.000 0.000 -0.774) 0.774 17.275 ( 0.000 0.000 -5.285) 5.285 17.547 ( 0.000 0.000 7.133) 7.133 17.683 ( -0.000 -0.000 -0.853) 0.853 17.701 ( 0.000 0.000 1.157) 1.157 17.874 ( 0.000 0.000 5.696) 5.696 17.956 ( 0.000 0.000 8.691) 8.691 18.325 ( 0.000 0.000 4.145) 4.145 18.438 ( 0.000 0.000 16.395) 16.395 19.016 ( 0.000 0.000 -7.317) 7.317 19.252 ( 0.000 0.000 -25.653) 25.653 19.310 ( 0.000 0.000 -4.628) 4.628 19.959 ( 0.000 0.000 2.510) 2.510 20.011 ( 0.000 0.000 -6.315) 6.315 20.206 ( 0.000 0.000 -6.574) 6.574 20.379 ( 0.000 0.000 -9.723) 9.723 20.590 ( 0.000 0.000 4.297) 4.297 20.740 ( 0.000 0.000 7.074) 7.074 20.754 ( 0.000 0.000 -1.162) 1.162 20.811 ( 0.000 0.000 1.527) 1.527 21.450 ( 0.000 0.000 14.481) 14.481 21.832 ( 0.000 0.000 -9.034) 9.034 21.926 ( 0.000 0.000 20.657) 20.657 22.327 ( 0.000 0.000 -5.578) 5.578 22.475 ( 0.000 0.000 -15.669) 15.669 22.913 ( 0.000 0.000 -6.250) 6.250 23.524 ( 0.000 0.000 11.161) 11.161 23.592 ( 0.000 0.000 1.638) 1.638 23.708 ( 0.000 0.000 2.960) 2.960 24.120 ( 0.000 0.000 17.249) 17.249 24.155 ( -0.000 -0.000 12.373) 12.373 24.279 ( 0.000 0.000 -3.367) 3.367 25.484 ( 0.000 0.000 -19.544) 19.544 25.728 ( 0.000 0.000 -22.930) 22.930 26.628 ( 0.000 0.000 -4.764) 4.764 26.743 ( 0.000 0.000 -17.271) 17.271 27.106 ( 0.000 0.000 -4.323) 4.323 27.112 ( 0.000 0.000 -0.257) 0.257 27.223 ( 0.000 0.000 5.207) 5.207 27.241 ( 0.000 0.000 0.265) 0.265 27.278 ( 0.000 0.000 8.231) 8.231 27.534 ( 0.000 0.000 27.651) 27.651 27.667 ( 0.000 0.000 13.206) 13.206 27.774 ( 0.000 0.000 5.803) 5.803 28.586 ( 0.000 0.000 -5.052) 5.052 28.861 ( 0.000 0.000 -7.475) 7.475 29.656 ( 0.000 0.000 3.085) 3.085 29.672 ( 0.000 0.000 -1.472) 1.472 29.818 ( 0.000 0.000 3.981) 3.981 30.119 ( 0.000 0.000 3.974) 3.974 30.206 ( 0.000 0.000 22.718) 22.718 30.311 ( 0.000 0.000 -4.041) 4.041 30.342 ( 0.000 0.000 5.655) 5.655 30.727 ( 0.000 0.000 -9.104) 9.104 30.833 ( -0.000 -0.000 2.459) 2.459 30.881 ( 0.000 0.000 15.779) 15.779 31.993 ( 0.000 0.000 -14.394) 14.394 32.413 ( 0.000 0.000 -14.790) 14.790 34.087 ( 0.000 0.000 0.210) 0.210 34.107 ( 0.000 0.000 -0.211) 0.211 35.206 ( 0.000 0.000 2.203) 2.203 35.427 ( 0.000 0.000 -2.310) 2.310 35.750 ( 0.000 0.000 12.546) 12.546 36.128 ( 0.000 0.000 1.130) 1.130 36.246 ( 0.000 0.000 -1.084) 1.084 36.398 ( 0.000 0.000 1.518) 1.518 36.431 ( 0.000 0.000 -2.277) 2.277 36.546 ( 0.000 0.000 8.763) 8.763 37.518 ( 0.000 0.000 -23.653) 23.653 37.639 ( -0.000 -0.000 -15.230) 15.230 ======================= Grid point 51 (12/21) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 25.283 43.791 19.977) 54.368 2.546 ( 16.297 28.226 52.769) 62.023 3.621 ( -5.350 -9.266 7.406) 13.013 3.873 ( 24.762 42.889 25.427) 55.670 3.946 ( 3.132 5.424 -3.096) 6.987 4.086 ( 0.929 1.609 25.485) 25.553 4.187 ( -1.081 -1.872 10.979) 11.190 4.285 ( 7.103 12.302 12.865) 19.165 4.460 ( 2.861 4.956 4.011) 6.988 4.506 ( 4.035 6.989 8.237) 11.531 4.651 ( 3.555 6.157 18.642) 19.952 4.853 ( -0.437 -0.757 -7.605) 7.655 4.855 ( 3.339 5.784 -4.609) 8.115 4.954 ( 5.965 10.332 10.601) 15.960 5.231 ( -10.560 -18.291 0.090) 21.121 5.256 ( 10.841 18.778 -15.899) 26.887 5.393 ( 1.292 2.237 -1.344) 2.912 5.490 ( 1.552 2.687 3.393) 4.598 5.561 ( -1.038 -1.797 5.193) 5.593 5.633 ( -1.816 -3.145 0.817) 3.722 5.647 ( 0.302 0.522 3.894) 3.940 5.863 ( 4.189 7.256 -4.279) 9.408 5.919 ( -5.086 -8.809 1.384) 10.266 5.934 ( 5.602 9.703 5.506) 12.484 5.998 ( -4.445 -7.700 0.238) 8.894 6.362 ( -3.328 -5.765 0.606) 6.684 6.529 ( 1.549 2.683 -5.612) 6.410 6.622 ( 2.337 4.047 -5.699) 7.370 6.827 ( -2.905 -5.032 6.362) 8.616 6.955 ( 4.767 8.257 -3.031) 10.005 7.092 ( 3.271 5.665 -8.684) 10.872 7.144 ( 0.712 1.232 -14.569) 14.639 7.263 ( 2.272 3.935 -3.897) 5.986 7.355 ( -2.527 -4.377 -4.053) 6.478 7.441 ( 0.274 0.475 -19.660) 19.668 7.498 ( -3.886 -6.730 -7.863) 11.055 7.536 ( 0.191 0.331 -15.815) 15.820 7.700 ( 0.381 0.660 -30.139) 30.148 7.746 ( -5.430 -9.405 -11.728) 15.984 8.150 ( -4.716 -8.169 -1.723) 9.589 8.225 ( -1.067 -1.848 -28.882) 28.961 8.364 ( 8.729 15.119 -10.140) 20.189 8.500 ( 2.578 4.466 9.289) 10.624 8.632 ( -6.568 -11.376 -2.409) 13.355 8.733 ( -9.321 -16.144 3.673) 19.000 8.800 ( 6.446 11.165 -1.233) 12.952 8.945 ( 2.202 3.814 6.191) 7.597 9.061 ( 3.833 6.640 13.309) 15.359 9.222 ( 3.992 6.914 12.281) 14.648 9.537 ( 5.772 9.998 24.593) 27.168 9.577 ( 8.249 14.288 -1.972) 16.616 9.580 ( 1.692 2.931 21.557) 21.821 9.689 ( -7.388 -12.796 4.238) 15.371 9.892 ( -2.280 -3.949 9.952) 10.946 10.051 ( -1.055 -1.828 9.549) 9.779 10.119 ( -6.365 -11.025 6.456) 14.274 10.139 ( -2.029 -3.515 18.876) 19.307 10.459 ( 1.177 2.038 13.562) 13.764 10.466 ( -8.104 -14.037 -0.328) 16.212 10.556 ( -3.822 -6.621 -1.965) 7.893 10.699 ( -2.600 -4.503 11.563) 12.678 10.707 ( 2.101 3.640 5.298) 6.763 10.950 ( -6.166 -10.680 -0.543) 12.344 10.950 ( 4.166 7.216 -0.934) 8.385 11.181 ( -1.082 -1.874 7.677) 7.977 11.238 ( 3.430 5.941 -1.490) 7.019 11.417 ( -0.527 -0.912 -6.982) 7.061 11.462 ( -0.252 -0.437 7.453) 7.470 11.463 ( -0.843 -1.460 -9.612) 9.759 11.753 ( -0.560 -0.971 -16.373) 16.411 11.945 ( -2.065 -3.576 -6.753) 7.916 12.038 ( -6.410 -11.103 -12.796) 18.114 12.090 ( -3.746 -6.488 -4.656) 8.821 12.235 ( 2.856 4.947 -6.878) 8.941 12.289 ( 0.279 0.482 -3.519) 3.563 12.438 ( -1.061 -1.837 18.562) 18.683 12.818 ( -3.716 -6.436 -6.984) 10.198 12.844 ( -1.546 -2.677 -6.704) 7.382 12.937 ( -6.606 -11.442 11.716) 17.658 13.087 ( -3.740 -6.479 -7.295) 10.449 13.389 ( -0.561 -0.972 -9.820) 9.884 13.496 ( 1.384 2.396 2.781) 3.923 13.629 ( 4.943 8.561 5.104) 11.125 13.896 ( 1.895 3.281 -3.598) 5.225 14.037 ( -3.611 -6.255 -8.381) 11.064 14.371 ( 0.534 0.924 -1.220) 1.621 14.396 ( 0.425 0.735 -14.491) 14.516 14.533 ( 6.131 10.619 -2.360) 12.487 14.689 ( -5.000 -8.660 -6.231) 11.783 14.783 ( -1.348 -2.336 7.839) 8.290 14.938 ( 3.425 5.932 -9.804) 11.960 15.036 ( 1.703 2.950 -11.440) 11.937 15.221 ( -0.418 -0.724 -0.804) 1.159 15.296 ( 0.036 0.063 -18.617) 18.617 15.354 ( 0.768 1.330 -2.054) 2.565 15.639 ( -1.854 -3.211 -3.800) 5.309 15.810 ( 0.887 1.536 3.340) 3.782 15.863 ( -0.375 -0.649 -3.458) 3.539 16.000 ( -0.946 -1.639 7.416) 7.654 16.049 ( -3.654 -6.330 -0.028) 7.309 16.318 ( 0.952 1.649 -4.364) 4.762 16.451 ( -0.756 -1.309 16.179) 16.249 16.857 ( -1.900 -3.291 8.437) 9.254 17.149 ( -1.517 -2.627 0.655) 3.103 17.176 ( -3.726 -6.453 2.739) 7.939 17.337 ( -1.537 -2.662 4.508) 5.456 17.590 ( -3.328 -5.764 -2.999) 7.300 17.708 ( -1.007 -1.744 -1.097) 2.293 17.745 ( 0.048 0.083 10.447) 10.447 17.860 ( -1.988 -3.444 -2.289) 4.588 17.871 ( 4.857 8.412 17.046) 19.620 18.602 ( -5.258 -9.108 -2.699) 10.858 18.674 ( -6.940 -12.020 10.791) 17.581 18.896 ( -2.419 -4.190 -8.176) 9.500 19.301 ( 1.395 2.417 -27.575) 27.715 19.355 ( 2.325 4.026 -1.234) 4.810 19.783 ( -0.100 -0.174 -0.024) 0.202 20.040 ( 3.632 6.292 -6.506) 9.752 20.166 ( 3.640 6.304 -1.558) 7.445 20.248 ( 1.066 1.846 -5.448) 5.850 20.444 ( 1.724 2.986 3.911) 5.214 20.730 ( 4.613 7.989 -1.411) 9.332 20.809 ( 2.319 4.017 -1.399) 4.845 20.881 ( 1.300 2.252 -4.379) 5.093 21.324 ( 0.646 1.119 13.486) 13.548 21.689 ( 1.527 2.646 -2.292) 3.819 22.159 ( -1.555 -2.693 -8.580) 9.126 22.194 ( -4.468 -7.739 4.240) 9.891 22.430 ( -6.645 -11.510 13.122) 18.677 23.242 ( 9.204 15.942 -0.303) 18.411 23.337 ( -8.482 -14.692 -3.515) 17.325 23.497 ( 0.276 0.478 2.895) 2.947 23.704 ( 9.134 15.820 -0.393) 18.272 23.784 ( 2.670 4.625 15.998) 16.866 24.305 ( -1.599 -2.770 22.682) 22.906 24.345 ( 2.929 5.073 -6.488) 8.742 25.065 ( 9.265 16.048 -23.324) 29.789 25.918 ( -3.547 -6.143 -20.870) 22.043 26.443 ( 8.743 15.144 -2.915) 17.728 26.714 ( -2.807 -4.861 -5.562) 7.902 27.088 ( 0.518 0.898 -4.163) 4.290 27.103 ( 0.372 0.645 -2.091) 2.220 27.178 ( 1.467 2.540 2.649) 3.953 27.188 ( 1.658 2.872 -1.890) 3.817 27.318 ( 0.776 1.345 8.421) 8.563 27.383 ( 6.123 10.606 6.059) 13.664 27.693 ( -5.498 -9.523 25.386) 27.665 27.916 ( -5.127 -8.880 -2.044) 10.455 29.043 ( -10.474 -18.142 7.657) 22.304 29.130 ( -14.991 -25.966 -1.116) 30.004 29.592 ( 0.664 1.150 0.073) 1.330 29.601 ( 2.914 5.047 8.189) 10.051 29.866 ( -0.393 -0.681 3.502) 3.589 29.962 ( 2.539 4.398 4.823) 7.004 30.130 ( 7.363 12.753 17.734) 23.051 30.323 ( 0.875 1.516 6.962) 7.178 30.454 ( -4.697 -8.136 -7.468) 12.001 30.690 ( -1.110 -1.923 16.099) 16.252 30.730 ( 0.801 1.387 -10.136) 10.262 31.111 ( -5.077 -8.793 13.076) 16.555 31.698 ( 7.152 12.388 -13.987) 20.006 32.733 ( -8.126 -14.074 -12.430) 20.460 34.054 ( 1.019 1.765 0.135) 2.043 34.067 ( 1.235 2.138 -0.142) 2.473 35.247 ( 0.115 0.199 2.043) 2.056 35.461 ( 1.334 2.310 -2.465) 3.632 35.565 ( 3.311 5.735 9.611) 11.672 36.142 ( -2.277 -3.944 1.654) 4.846 36.258 ( -1.048 -1.816 2.953) 3.622 36.467 ( 0.340 0.589 6.321) 6.358 36.525 ( -1.823 -3.157 -2.356) 4.340 36.560 ( -4.111 -7.120 -2.079) 8.480 37.368 ( 6.335 10.973 -10.860) 16.687 37.501 ( 7.714 13.361 -39.350) 42.266 ======================= Grid point 52 (13/21) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( 9.593 28.241 31.631) 43.475 3.206 ( 15.863 35.357 29.293) 48.578 3.472 ( 0.099 -7.930 14.708) 16.710 3.923 ( -11.889 -6.862 26.977) 30.268 4.019 ( -3.209 -0.346 11.249) 11.703 4.058 ( -3.929 4.380 7.466) 9.506 4.126 ( -2.380 -2.249 14.036) 14.413 4.467 ( -4.499 7.633 11.952) 14.878 4.568 ( 13.312 -10.142 -3.150) 17.030 4.682 ( 7.921 -10.963 4.667) 14.308 4.799 ( -7.120 13.465 1.852) 15.343 4.894 ( -4.114 -8.465 -2.054) 9.633 5.017 ( 4.447 11.174 -1.082) 12.075 5.120 ( 0.162 9.685 2.349) 9.968 5.259 ( 10.397 7.053 2.900) 12.894 5.295 ( 3.094 -11.804 8.972) 15.146 5.405 ( -5.524 0.011 2.218) 5.953 5.556 ( 3.021 -2.896 1.765) 4.542 5.684 ( 18.719 0.838 3.138) 18.999 5.724 ( 4.649 2.109 3.377) 6.121 5.788 ( 0.081 -0.826 -3.592) 3.686 5.846 ( -1.842 -3.955 -5.387) 6.932 5.985 ( 5.164 -6.891 0.406) 8.621 6.039 ( 15.392 32.348 -3.131) 35.960 6.134 ( 3.895 5.979 -1.500) 7.291 6.239 ( -2.345 5.917 2.462) 6.824 6.372 ( -9.816 -12.074 3.980) 16.061 6.704 ( 4.969 9.865 0.596) 11.062 6.803 ( 7.425 0.083 -5.467) 9.221 6.985 ( -0.687 -3.497 -6.401) 7.327 7.076 ( -5.753 -7.137 -6.135) 11.031 7.190 ( 1.487 4.320 -14.214) 14.930 7.277 ( -0.365 5.892 -7.859) 9.829 7.303 ( -9.584 -2.459 -16.904) 19.587 7.406 ( -6.811 -6.231 -18.865) 21.003 7.468 ( -0.269 7.848 -7.590) 10.921 7.579 ( -7.709 8.816 -18.519) 21.911 7.679 ( 10.914 5.600 -14.593) 19.064 7.720 ( -21.240 -8.856 -7.658) 24.253 7.903 ( -8.273 -6.734 -7.958) 13.309 8.074 ( -8.064 0.315 11.171) 13.781 8.277 ( 1.583 6.114 -16.391) 17.566 8.587 ( 6.062 -10.845 11.839) 17.162 8.592 ( 5.978 -5.303 5.396) 9.642 8.696 ( 13.003 -9.450 -9.200) 18.521 8.853 ( -3.022 -0.566 10.788) 11.218 8.914 ( -4.011 -3.961 3.265) 6.515 9.133 ( -8.606 -0.265 -1.572) 8.752 9.445 ( 13.090 6.885 16.745) 22.342 9.531 ( 6.057 -9.820 1.993) 11.708 9.618 ( 7.788 1.870 7.561) 11.015 9.710 ( -1.191 6.024 24.548) 25.304 9.793 ( -0.150 5.185 -9.400) 10.736 9.894 ( 1.577 4.747 6.955) 8.567 9.969 ( -4.383 2.051 13.971) 14.785 10.099 ( -2.341 -8.592 2.520) 9.255 10.122 ( 1.733 4.293 5.275) 7.018 10.206 ( 3.361 -6.725 15.609) 17.325 10.381 ( -4.692 0.173 9.430) 10.534 10.467 ( -1.633 -3.444 5.247) 6.485 10.558 ( -10.041 -0.928 5.566) 11.518 10.687 ( -2.039 -14.008 5.740) 15.275 10.716 ( -4.287 2.661 3.466) 6.122 11.185 ( -0.305 3.231 6.494) 7.259 11.209 ( 9.233 12.891 -1.335) 15.913 11.323 ( -2.148 3.094 -7.429) 8.330 11.409 ( 1.977 4.264 -4.805) 6.721 11.547 ( 6.588 -1.631 -6.617) 9.478 11.568 ( 5.102 3.260 -6.723) 9.047 11.702 ( -0.966 -3.770 -13.426) 13.978 11.758 ( -8.406 -9.839 -5.651) 14.120 11.856 ( -1.954 -5.734 -5.526) 8.200 11.910 ( -6.055 -7.265 -2.089) 9.686 12.329 ( -3.309 11.165 -5.895) 13.052 12.363 ( 1.198 7.840 -4.357) 9.049 12.456 ( 0.346 3.132 9.243) 9.765 12.647 ( -4.798 -7.026 7.463) 11.317 12.727 ( -3.186 -2.908 -5.235) 6.783 12.788 ( -2.433 -7.307 -4.555) 8.948 12.986 ( 0.180 -2.554 -11.707) 11.983 13.345 ( -3.935 3.311 3.469) 6.203 13.558 ( 3.218 -0.906 5.811) 6.704 13.797 ( -0.191 -3.097 -11.171) 11.594 13.841 ( 3.507 2.493 -10.264) 11.130 13.983 ( 2.722 -8.041 -8.454) 11.981 14.275 ( -2.371 -7.305 3.094) 8.280 14.384 ( -3.273 4.735 -2.989) 6.486 14.527 ( -1.058 1.489 -7.387) 7.609 14.696 ( -2.502 -4.595 4.481) 6.889 14.913 ( 5.797 8.770 -6.466) 12.342 15.015 ( 1.210 2.941 -8.623) 9.191 15.050 ( -0.059 -7.935 -1.176) 8.022 15.172 ( 8.072 -4.169 -3.640) 9.787 15.276 ( 0.479 -3.683 -10.447) 11.088 15.456 ( 0.158 7.219 -6.246) 9.548 15.589 ( -3.509 0.979 -6.745) 7.666 15.813 ( -1.727 1.755 2.444) 3.469 15.834 ( -4.175 0.950 -1.019) 4.401 15.947 ( -0.115 -0.432 1.624) 1.685 15.983 ( -1.129 -0.163 7.516) 7.602 16.314 ( -0.328 -1.090 4.997) 5.125 16.429 ( 1.899 -4.564 14.841) 15.643 16.839 ( 0.821 1.021 11.676) 11.750 17.038 ( -2.834 -5.243 0.528) 5.983 17.153 ( 0.441 2.546 -1.839) 3.172 17.302 ( -1.910 1.133 -2.590) 3.412 17.491 ( 1.047 -6.816 -0.073) 6.896 17.696 ( -0.964 0.457 0.773) 1.317 17.712 ( 0.176 0.469 3.749) 3.782 17.852 ( 1.047 -0.649 5.246) 5.389 18.013 ( -0.133 6.253 12.720) 14.175 18.387 ( -7.444 -1.318 4.191) 8.644 18.439 ( -5.910 -7.331 9.889) 13.655 18.828 ( 6.877 -15.111 -4.231) 17.133 19.373 ( -2.014 10.705 -19.630) 22.450 19.408 ( -3.640 7.494 -5.965) 10.246 19.805 ( 5.357 -6.456 -2.306) 8.700 19.993 ( -2.087 -7.758 -11.451) 13.988 20.275 ( 3.557 -2.263 -3.657) 5.581 20.321 ( 0.464 7.766 -1.588) 7.940 20.511 ( 3.325 -0.456 4.980) 6.005 20.767 ( -0.155 -0.209 -0.190) 0.322 20.889 ( -3.300 7.870 0.061) 8.534 20.908 ( -3.566 7.431 0.528) 8.259 21.459 ( 4.217 8.674 14.015) 17.013 21.789 ( 2.573 0.414 -10.040) 10.372 21.959 ( -7.494 -5.966 19.558) 21.777 22.212 ( 12.322 -7.422 -10.228) 17.650 22.381 ( 1.402 3.118 -7.139) 7.915 22.953 ( -10.266 -14.797 -4.631) 18.596 23.468 ( 4.247 -0.527 2.785) 5.106 23.487 ( 2.363 -3.111 5.426) 6.686 23.839 ( -3.637 10.278 11.584) 15.908 24.031 ( 9.642 5.437 11.434) 15.914 24.223 ( -4.081 -2.763 15.933) 16.678 24.455 ( -3.912 14.237 -6.398) 16.091 25.383 ( 11.469 7.079 -20.683) 24.686 25.745 ( -6.021 -8.689 -21.099) 23.599 26.638 ( -1.545 -1.482 -4.461) 4.948 26.732 ( 5.800 8.921 -15.470) 18.776 27.103 ( 0.421 0.392 -3.642) 3.687 27.114 ( 0.043 0.345 -1.183) 1.233 27.213 ( 1.058 -0.092 0.546) 1.194 27.219 ( 0.838 0.705 3.976) 4.124 27.329 ( -1.473 2.504 9.999) 10.412 27.520 ( 0.764 -1.514 24.493) 24.552 27.707 ( -6.495 -5.096 9.239) 12.390 27.774 ( 8.484 14.515 4.399) 17.379 28.593 ( -12.626 -21.073 -3.120) 24.763 28.792 ( -1.055 -10.146 1.822) 10.362 29.609 ( 1.048 -0.932 -4.628) 4.836 29.714 ( 2.154 5.479 4.492) 7.405 29.839 ( -1.914 -0.319 3.777) 4.246 30.064 ( 3.526 2.793 1.518) 4.747 30.296 ( -2.800 -6.199 -4.359) 8.079 30.327 ( 0.607 0.132 7.726) 7.751 30.361 ( -1.286 13.051 17.686) 22.018 30.724 ( 4.703 0.967 7.511) 8.915 30.760 ( 1.723 1.158 -5.882) 6.238 30.917 ( -6.333 -8.669 9.407) 14.274 31.967 ( 7.537 10.178 -14.400) 19.177 32.433 ( -7.893 -11.467 -14.543) 20.132 34.086 ( 0.569 0.881 0.204) 1.068 34.105 ( 0.693 1.041 -0.207) 1.268 35.260 ( -1.865 4.630 2.766) 5.706 35.512 ( -2.288 7.520 -2.131) 8.144 35.616 ( 4.314 -7.066 8.183) 11.641 36.072 ( 4.394 -12.202 -1.757) 13.087 36.252 ( -3.959 7.154 4.856) 9.510 36.401 ( -1.205 -3.341 0.831) 3.648 36.475 ( -1.686 0.552 -0.567) 1.862 36.514 ( 1.247 -2.598 7.457) 7.995 37.548 ( 2.225 7.410 -17.483) 19.119 37.632 ( 0.951 0.634 -21.088) 21.119 ======================= Grid point 58 (14/21) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( -0.000 -0.000 17.918) 17.918 3.575 ( -10.002 -17.324 35.797) 41.008 3.575 ( 10.002 17.324 35.797) 41.008 3.954 ( -0.000 -0.000 25.248) 25.248 4.030 ( -0.000 -0.000 10.543) 10.543 4.123 ( -1.188 -2.058 8.297) 8.631 4.123 ( 1.188 2.058 8.297) 8.631 4.374 ( -7.612 -13.184 -10.739) 18.630 4.374 ( 7.612 13.184 -10.739) 18.630 4.505 ( 0.000 0.000 1.312) 1.312 4.939 ( -6.322 -10.950 9.379) 15.742 4.939 ( 6.322 10.950 9.379) 15.742 5.107 ( -6.317 -10.941 14.339) 19.111 5.107 ( 6.317 10.941 14.339) 19.111 5.296 ( -0.458 -0.793 6.694) 6.756 5.296 ( 0.458 0.793 6.694) 6.756 5.432 ( -0.000 -0.000 -5.905) 5.905 5.535 ( -0.109 -0.188 1.504) 1.520 5.535 ( 0.109 0.188 1.504) 1.520 5.732 ( -0.000 -0.000 -7.353) 7.353 5.798 ( -0.000 -0.000 -4.341) 4.341 5.861 ( -0.669 -1.159 -0.224) 1.356 5.861 ( 0.669 1.159 -0.224) 1.356 6.135 ( -0.555 -0.960 -4.843) 4.969 6.135 ( 0.555 0.960 -4.843) 4.969 6.328 ( -0.000 -0.000 15.041) 15.041 6.717 ( -0.000 -0.000 -28.625) 28.625 6.792 ( -2.424 -4.199 -2.467) 5.440 6.792 ( 2.424 4.199 -2.467) 5.440 6.903 ( -0.000 -0.000 -13.379) 13.379 7.096 ( -0.000 -0.000 6.425) 6.425 7.236 ( -0.929 -1.610 -13.706) 13.831 7.236 ( 0.929 1.610 -13.706) 13.831 7.331 ( -0.000 -0.000 -37.019) 37.019 7.440 ( -0.000 -0.000 7.448) 7.448 7.645 ( -2.204 -3.817 -24.409) 24.804 7.645 ( 2.204 3.817 -24.409) 24.804 7.730 ( -9.012 -15.610 -3.184) 18.304 7.730 ( 9.012 15.610 -3.184) 18.304 7.805 ( -0.000 -0.000 3.822) 3.822 7.845 ( -0.000 -0.000 1.511) 1.511 8.378 ( -0.000 -0.000 -2.676) 2.676 8.383 ( -0.000 -0.000 39.858) 39.858 8.516 ( -1.604 -2.779 -3.882) 5.037 8.516 ( 1.604 2.779 -3.882) 5.037 8.847 ( -0.045 -0.078 0.151) 0.175 8.847 ( 0.045 0.078 0.151) 0.175 9.245 ( -6.325 -10.955 2.231) 12.845 9.245 ( 6.325 10.955 2.231) 12.845 9.682 ( -5.185 -8.980 17.201) 20.084 9.682 ( 5.185 8.980 17.201) 20.084 9.809 ( -3.497 -6.056 -1.937) 7.257 9.809 ( 3.497 6.056 -1.937) 7.257 9.928 ( -0.432 -0.749 0.825) 1.195 9.928 ( 0.432 0.749 0.825) 1.195 10.016 ( -0.000 -0.000 13.992) 13.992 10.203 ( -2.765 -4.789 12.840) 13.980 10.203 ( 2.765 4.789 12.840) 13.980 10.376 ( -0.000 -0.000 -2.040) 2.040 10.425 ( -1.406 -2.434 15.852) 16.099 10.425 ( 1.406 2.434 15.852) 16.099 10.562 ( -0.000 -0.000 -4.342) 4.342 10.757 ( -0.000 -0.000 2.411) 2.411 11.225 ( -0.000 -0.000 6.940) 6.940 11.360 ( -0.000 -0.000 -5.627) 5.627 11.468 ( -2.126 -3.683 -8.865) 9.832 11.468 ( 2.126 3.683 -8.865) 9.832 11.496 ( -4.399 -7.620 -7.042) 11.270 11.496 ( 4.399 7.620 -7.042) 11.270 11.729 ( -0.000 -0.000 -9.746) 9.746 11.746 ( -0.966 -1.674 -1.183) 2.266 11.746 ( 0.966 1.674 -1.183) 2.266 11.747 ( -0.000 -0.000 -4.782) 4.782 12.508 ( -2.857 -4.948 9.454) 11.046 12.508 ( 2.857 4.948 9.454) 11.046 12.565 ( -0.321 -0.555 -8.192) 8.217 12.565 ( 0.321 0.555 -8.192) 8.217 12.610 ( -1.862 -3.224 -3.689) 5.241 12.610 ( 1.862 3.224 -3.689) 5.241 12.962 ( -0.000 -0.000 -16.400) 16.400 13.400 ( -0.000 -0.000 12.846) 12.846 13.547 ( -0.000 -0.000 5.746) 5.746 13.726 ( -0.530 -0.919 -21.190) 21.216 13.726 ( 0.530 0.919 -21.190) 21.216 14.121 ( -4.345 -7.527 5.669) 10.376 14.121 ( 4.345 7.527 5.669) 10.376 14.486 ( -0.000 -0.000 5.368) 5.368 14.592 ( -0.278 -0.482 -2.425) 2.488 14.592 ( 0.278 0.482 -2.425) 2.488 14.859 ( -0.000 -0.000 -3.249) 3.249 14.953 ( -0.000 -0.000 -13.715) 13.715 15.027 ( -0.000 -0.000 -11.049) 11.049 15.219 ( -1.391 -2.409 -2.009) 3.431 15.219 ( 1.391 2.409 -2.009) 3.431 15.618 ( -0.180 -0.312 -10.262) 10.269 15.618 ( 0.180 0.312 -10.262) 10.269 15.715 ( 0.000 0.000 5.888) 5.888 15.910 ( -0.000 -0.000 -7.790) 7.790 15.961 ( -0.916 -1.586 6.559) 6.810 15.961 ( 0.916 1.586 6.559) 6.810 16.329 ( -1.645 -2.849 13.872) 14.257 16.329 ( 1.645 2.849 13.872) 14.257 16.911 ( -2.831 -4.903 5.013) 7.562 16.911 ( 2.831 4.903 5.013) 7.562 17.201 ( -0.000 -0.000 -2.368) 2.368 17.359 ( -2.347 -4.064 -3.586) 5.906 17.359 ( 2.347 4.064 -3.586) 5.906 17.688 ( -0.000 -0.000 0.361) 0.361 17.759 ( -0.000 -0.000 9.308) 9.308 17.840 ( -0.000 -0.000 4.905) 4.905 18.196 ( -5.547 -9.608 11.450) 15.943 18.196 ( 5.547 9.608 11.450) 15.943 18.524 ( -5.342 -9.253 0.097) 10.685 18.524 ( 5.342 9.253 0.097) 10.685 19.542 ( -1.173 -2.032 -8.234) 8.561 19.542 ( 1.173 2.032 -8.234) 8.561 19.775 ( -4.458 -7.721 -12.426) 15.293 19.775 ( 4.458 7.721 -12.426) 15.293 20.231 ( -0.000 -0.000 -0.349) 0.349 20.423 ( -0.000 -0.000 -0.986) 0.986 20.505 ( -0.000 -0.000 5.022) 5.022 20.762 ( -0.000 -0.000 0.316) 0.316 20.990 ( -0.826 -1.430 0.517) 1.730 20.990 ( 0.826 1.430 0.517) 1.730 21.666 ( -5.188 -8.985 8.845) 13.634 21.666 ( 5.188 8.985 8.845) 13.634 21.997 ( -4.366 -7.563 -5.936) 10.559 21.997 ( 4.366 7.563 -5.936) 10.559 22.625 ( -7.764 -13.448 -4.306) 16.115 22.625 ( 7.764 13.448 -4.306) 16.115 23.441 ( -0.000 -0.000 1.261) 1.261 23.454 ( -0.000 -0.000 6.890) 6.890 24.013 ( -3.048 -5.279 19.725) 20.646 24.013 ( 3.048 5.279 19.725) 20.646 24.209 ( -0.000 -0.000 1.256) 1.256 24.651 ( -0.000 -0.000 -6.350) 6.350 25.545 ( -4.611 -7.987 -20.407) 22.394 25.545 ( 4.611 7.987 -20.407) 22.394 26.623 ( -0.000 -0.000 -3.760) 3.760 26.831 ( -0.000 -0.000 -19.787) 19.787 27.111 ( -0.192 -0.333 -2.268) 2.301 27.111 ( 0.192 0.333 -2.268) 2.301 27.224 ( -0.242 -0.420 2.104) 2.159 27.224 ( 0.242 0.420 2.104) 2.159 27.356 ( -0.000 -0.000 12.013) 12.013 27.576 ( -3.021 -5.233 17.724) 18.726 27.576 ( 3.021 5.233 17.724) 18.726 28.152 ( -10.176 -17.625 -1.177) 20.386 28.152 ( 10.176 17.625 -1.177) 20.386 28.667 ( -0.000 -0.000 7.440) 7.440 29.598 ( -0.000 -0.000 -8.191) 8.191 29.809 ( -1.479 -2.561 4.167) 5.110 29.809 ( 1.479 2.561 4.167) 5.110 30.159 ( -2.977 -5.156 -3.039) 6.684 30.159 ( 2.977 5.156 -3.039) 6.684 30.314 ( -0.000 -0.000 7.711) 7.711 30.649 ( -5.762 -9.980 17.285) 20.774 30.649 ( 5.762 9.980 17.285) 20.774 30.775 ( -0.000 -0.000 -10.776) 10.776 30.782 ( 0.000 0.000 4.180) 4.180 32.192 ( -5.668 -9.818 -14.663) 18.534 32.192 ( 5.668 9.818 -14.663) 18.534 34.096 ( -0.000 -0.000 0.222) 0.222 34.117 ( -0.000 -0.000 -0.226) 0.226 35.410 ( -4.645 -8.046 4.856) 10.483 35.410 ( 4.645 8.046 4.856) 10.483 35.769 ( -7.313 -12.666 -3.077) 14.946 35.769 ( 7.313 12.666 -3.077) 14.946 36.365 ( -0.000 -0.000 1.042) 1.042 36.415 ( -3.190 -5.525 8.489) 10.619 36.415 ( 3.190 5.525 8.489) 10.619 36.484 ( -0.000 -0.000 -1.459) 1.459 37.633 ( -0.149 -0.258 -17.826) 17.829 37.633 ( 0.149 0.258 -17.826) 17.829 ======================= Grid point 86 (15/21) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 0.000 0.000 48.585) 48.585 2.074 ( 0.000 0.000 48.585) 48.585 3.097 ( 0.000 0.000 -44.720) 44.720 3.097 ( 0.000 0.000 -44.720) 44.720 4.310 ( 0.000 0.000 7.928) 7.928 4.310 ( 0.000 -0.000 7.928) 7.928 4.339 ( -0.000 0.000 84.761) 84.761 4.459 ( 0.000 -0.000 19.598) 19.598 4.502 ( 0.000 -0.000 -8.353) 8.353 4.502 ( 0.000 -0.000 -8.353) 8.353 4.733 ( -0.000 -0.000 -6.188) 6.188 4.773 ( -0.000 0.000 21.478) 21.478 4.773 ( 0.000 0.000 21.478) 21.478 5.143 ( -0.000 0.000 -8.693) 8.693 5.143 ( 0.000 0.000 -8.693) 8.693 5.359 ( -0.000 0.000 24.934) 24.934 5.359 ( 0.000 -0.000 24.934) 24.934 5.692 ( -0.000 -0.000 9.899) 9.899 5.743 ( 0.000 0.000 -5.598) 5.598 5.743 ( -0.000 -0.000 -5.598) 5.598 5.744 ( 0.000 -0.000 -40.758) 40.758 5.926 ( -0.000 -0.000 -9.730) 9.730 6.043 ( 0.000 0.000 17.482) 17.482 6.043 ( 0.000 0.000 17.482) 17.482 6.305 ( 0.000 -0.000 3.467) 3.467 6.386 ( 0.000 0.000 17.419) 17.419 6.452 ( 0.000 -0.000 5.211) 5.211 6.452 ( 0.000 0.000 5.211) 5.211 6.474 ( 0.000 -0.000 -9.825) 9.825 6.587 ( -0.000 0.000 -27.345) 27.345 6.587 ( -0.000 0.000 -27.345) 27.345 6.761 ( -0.000 -0.000 -21.954) 21.954 6.761 ( -0.000 -0.000 -21.954) 21.954 6.895 ( 0.000 0.000 5.568) 5.568 7.060 ( 0.000 -0.000 -34.176) 34.176 7.303 ( 0.000 -0.000 -17.647) 17.647 7.313 ( 0.000 0.000 1.902) 1.902 7.548 ( -0.000 0.000 -16.932) 16.932 7.972 ( 0.000 0.000 11.269) 11.269 7.972 ( -0.000 0.000 11.269) 11.269 8.180 ( 0.000 0.000 -8.556) 8.556 8.180 ( 0.000 0.000 -8.556) 8.556 8.452 ( -0.000 0.000 10.293) 10.293 8.452 ( 0.000 -0.000 10.293) 10.293 8.694 ( 0.000 0.000 -11.441) 11.441 8.694 ( -0.000 -0.000 -11.441) 11.441 8.990 ( -0.000 0.000 4.714) 4.714 9.104 ( 0.000 0.000 -5.173) 5.173 9.356 ( -0.000 0.000 22.003) 22.003 9.356 ( 0.000 0.000 22.003) 22.003 9.864 ( 0.000 0.000 19.705) 19.705 9.897 ( 0.000 -0.000 -26.473) 26.473 9.897 ( 0.000 -0.000 -26.473) 26.473 9.929 ( 0.000 -0.000 16.095) 16.095 10.527 ( -0.000 0.000 15.553) 15.553 10.570 ( -0.000 -0.000 21.825) 21.825 10.570 ( 0.000 0.000 21.825) 21.825 10.700 ( 0.000 -0.000 19.308) 19.308 10.700 ( -0.000 0.000 19.308) 19.308 10.810 ( -0.000 -0.000 -10.908) 10.908 10.999 ( 0.000 -0.000 -8.927) 8.927 10.999 ( -0.000 0.000 -8.927) 8.927 11.062 ( 0.000 0.000 3.664) 3.664 11.062 ( -0.000 -0.000 3.664) 3.664 11.147 ( 0.000 0.000 -0.333) 0.333 11.147 ( 0.000 0.000 -0.333) 0.333 11.402 ( -0.000 -0.000 7.844) 7.844 11.526 ( 0.000 0.000 -3.369) 3.369 11.735 ( 0.000 -0.000 -26.439) 26.439 11.735 ( -0.000 0.000 -26.439) 26.439 11.863 ( 0.000 -0.000 26.076) 26.076 11.863 ( 0.000 -0.000 26.076) 26.076 11.904 ( 0.000 0.000 -9.696) 9.696 11.917 ( 0.000 -0.000 -6.181) 6.181 12.471 ( 0.000 -0.000 -27.700) 27.700 12.471 ( 0.000 -0.000 -27.700) 27.700 12.669 ( -0.000 0.000 4.277) 4.277 12.925 ( 0.000 -0.000 -21.160) 21.160 13.572 ( 0.000 0.000 8.680) 8.680 13.572 ( 0.000 0.000 8.680) 8.680 13.607 ( -0.000 -0.000 13.280) 13.280 13.743 ( 0.000 -0.000 25.914) 25.914 13.743 ( 0.000 -0.000 25.914) 25.914 13.792 ( 0.000 -0.000 -10.891) 10.891 13.792 ( 0.000 0.000 -10.891) 10.891 13.844 ( 0.000 0.000 17.160) 17.160 13.868 ( 0.000 -0.000 -10.751) 10.751 14.284 ( 0.000 0.000 -23.021) 23.021 14.288 ( 0.000 -0.000 -24.089) 24.089 14.288 ( 0.000 0.000 -24.089) 24.089 15.071 ( 0.000 0.000 7.422) 7.422 15.071 ( -0.000 0.000 7.422) 7.422 15.092 ( -0.000 -0.000 3.474) 3.474 15.100 ( 0.000 -0.000 2.169) 2.169 15.271 ( 0.000 -0.000 -10.061) 10.061 15.271 ( -0.000 0.000 -10.061) 10.061 15.875 ( 0.000 0.000 8.538) 8.538 15.875 ( -0.000 -0.000 8.538) 8.538 16.072 ( 0.000 -0.000 -8.750) 8.750 16.072 ( 0.000 0.000 -8.750) 8.750 16.201 ( -0.000 0.000 11.049) 11.049 16.457 ( 0.000 -0.000 -11.437) 11.437 17.554 ( -0.000 -0.000 38.324) 38.324 17.560 ( 0.000 0.000 8.057) 8.057 17.560 ( -0.000 0.000 8.057) 8.057 17.715 ( 0.000 0.000 -5.853) 5.853 17.715 ( -0.000 0.000 -5.853) 5.853 17.760 ( 0.000 -0.000 11.122) 11.122 17.944 ( -0.000 -0.000 -7.597) 7.597 18.001 ( 0.000 -0.000 25.241) 25.241 18.001 ( 0.000 0.000 25.241) 25.241 18.476 ( -0.000 0.000 -42.975) 42.975 18.504 ( 0.000 -0.000 -20.520) 20.520 18.504 ( -0.000 0.000 -20.520) 20.520 19.121 ( 0.000 -0.000 6.000) 6.000 19.213 ( 0.000 -0.000 -2.435) 2.435 19.825 ( 0.000 -0.000 4.631) 4.631 19.825 ( 0.000 -0.000 4.631) 4.631 19.925 ( 0.000 -0.000 -4.277) 4.277 19.925 ( 0.000 0.000 -4.277) 4.277 20.467 ( -0.000 -0.000 9.425) 9.425 20.467 ( 0.000 0.000 9.425) 9.425 20.655 ( 0.000 0.000 -7.391) 7.391 20.655 ( 0.000 -0.000 -7.391) 7.391 22.011 ( 0.000 0.000 9.025) 9.025 22.011 ( 0.000 0.000 9.025) 9.025 22.224 ( 0.000 0.000 -10.096) 10.096 22.224 ( 0.000 0.000 -10.096) 10.096 22.314 ( 0.000 0.000 11.420) 11.420 22.619 ( 0.000 0.000 -16.611) 16.611 23.557 ( 0.000 0.000 13.584) 13.584 23.760 ( 0.000 -0.000 -5.307) 5.307 23.839 ( 0.000 0.000 12.488) 12.488 23.839 ( -0.000 0.000 12.488) 12.488 24.093 ( 0.000 0.000 -10.499) 10.499 24.093 ( -0.000 0.000 -10.499) 10.499 24.894 ( 0.000 -0.000 26.718) 26.718 25.488 ( 0.000 0.000 -27.743) 27.743 26.330 ( 0.000 0.000 15.114) 15.114 26.674 ( 0.000 -0.000 -15.737) 15.737 26.972 ( -0.000 -0.000 1.722) 1.722 26.972 ( 0.000 0.000 1.722) 1.722 27.028 ( 0.000 0.000 -3.223) 3.223 27.028 ( 0.000 -0.000 -3.223) 3.223 27.478 ( 0.000 0.000 12.458) 12.458 27.478 ( 0.000 -0.000 12.458) 12.458 27.803 ( 0.000 -0.000 -16.658) 16.658 27.803 ( 0.000 0.000 -16.658) 16.658 29.935 ( 0.000 -0.000 21.228) 21.228 29.935 ( 0.000 0.000 21.228) 21.228 29.943 ( 0.000 0.000 4.176) 4.176 29.943 ( 0.000 0.000 4.176) 4.176 30.005 ( 0.000 0.000 -0.911) 0.911 30.005 ( 0.000 0.000 -0.911) 0.911 30.340 ( -0.000 -0.000 12.878) 12.878 30.340 ( -0.000 0.000 30.199) 30.199 30.378 ( 0.000 0.000 -18.574) 18.574 30.378 ( 0.000 -0.000 -18.574) 18.574 30.664 ( 0.000 0.000 -16.485) 16.485 30.942 ( 0.000 0.000 -24.323) 24.323 32.769 ( 0.000 0.000 10.202) 10.202 32.969 ( 0.000 0.000 -8.060) 8.060 34.008 ( 0.000 0.000 0.046) 0.046 34.009 ( 0.000 -0.000 -0.023) 0.023 35.314 ( 0.000 0.000 2.956) 2.956 35.314 ( -0.000 -0.000 2.956) 2.956 35.386 ( 0.000 0.000 -3.450) 3.450 35.386 ( 0.000 -0.000 -3.450) 3.450 36.463 ( 0.000 0.000 11.010) 11.010 36.481 ( 0.000 0.000 7.093) 7.093 36.481 ( -0.000 0.000 7.093) 7.093 36.644 ( 0.000 0.000 -7.463) 7.463 36.644 ( 0.000 0.000 -7.463) 7.463 36.716 ( -0.000 0.000 -11.624) 11.624 ======================= Grid point 87 (16/21) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 23.703 13.685 41.326) 49.568 2.708 ( 41.062 23.707 31.697) 57.034 3.282 ( 14.244 8.224 -38.344) 41.722 3.380 ( 18.604 10.741 -28.359) 35.577 4.274 ( -3.075 -1.775 5.891) 6.879 4.364 ( 1.150 0.664 2.064) 2.454 4.424 ( 1.892 1.092 5.167) 5.610 4.546 ( 4.659 2.690 -6.625) 8.534 4.552 ( 17.772 10.261 72.693) 75.534 4.612 ( 6.719 3.879 13.210) 15.320 4.829 ( 6.716 3.877 1.341) 7.870 4.852 ( 6.799 3.925 21.383) 22.778 4.881 ( 6.715 3.877 13.027) 15.160 5.104 ( -4.088 -2.360 4.625) 6.608 5.179 ( 3.457 1.996 4.807) 6.248 5.310 ( -3.216 -1.857 2.838) 4.674 5.358 ( 1.750 1.010 10.083) 10.284 5.515 ( -7.404 -4.275 -6.151) 10.532 5.681 ( -5.024 -2.901 -6.932) 9.039 5.765 ( 2.212 1.277 -22.327) 22.472 5.771 ( 2.118 1.223 11.450) 11.708 5.924 ( -15.365 -8.871 19.212) 26.151 6.028 ( -0.439 -0.254 -10.162) 10.174 6.044 ( 1.826 1.054 17.580) 17.706 6.152 ( 2.722 1.571 6.681) 7.384 6.280 ( -7.396 -4.270 11.048) 13.964 6.318 ( 2.182 1.260 -7.789) 8.187 6.547 ( 1.434 0.828 -18.671) 18.744 6.579 ( -0.087 -0.050 -12.095) 12.095 6.688 ( 7.047 4.068 -16.449) 18.352 6.697 ( 3.680 2.125 -19.795) 20.247 6.858 ( 10.881 6.282 -5.868) 13.867 6.863 ( 5.647 3.260 -11.306) 13.052 6.912 ( -5.841 -3.372 -37.007) 37.617 7.074 ( 6.695 3.865 -5.030) 9.223 7.284 ( -2.098 -1.211 4.737) 5.321 7.290 ( -1.941 -1.121 -13.396) 13.582 7.528 ( -4.918 -2.840 -11.540) 12.861 7.838 ( -6.248 -3.607 0.505) 7.232 7.904 ( -9.247 -5.339 1.426) 10.772 8.022 ( -5.445 -3.144 -1.606) 6.489 8.153 ( -1.007 -0.581 -6.981) 7.078 8.538 ( 6.608 3.815 9.881) 12.484 8.612 ( 9.070 5.237 6.314) 12.229 8.769 ( 7.327 4.230 -5.787) 10.250 8.796 ( 4.689 2.707 -4.974) 7.352 8.983 ( -6.500 -3.753 1.003) 7.573 9.012 ( 3.144 1.815 -2.611) 4.472 9.476 ( 7.433 4.292 16.533) 18.629 9.514 ( 11.316 6.533 23.471) 26.863 9.914 ( 2.688 1.552 -1.697) 3.538 9.926 ( 3.477 2.008 -0.746) 4.084 9.978 ( 3.369 1.945 8.718) 9.547 10.026 ( 7.151 4.129 -15.100) 17.210 10.301 ( -16.989 -9.809 17.916) 26.567 10.399 ( -11.043 -6.376 17.502) 21.655 10.469 ( -5.512 -3.182 11.246) 12.922 10.612 ( -11.460 -6.616 -2.819) 13.530 10.764 ( 0.981 0.566 18.013) 18.049 10.796 ( -6.813 -3.933 -2.507) 8.257 10.853 ( -7.165 -4.137 -6.087) 10.271 10.892 ( 2.921 1.687 3.214) 4.659 11.094 ( -1.915 -1.105 -9.441) 9.696 11.140 ( 1.799 1.039 17.206) 17.331 11.152 ( 1.116 0.644 18.617) 18.662 11.212 ( 4.407 2.544 -16.500) 17.266 11.221 ( -8.910 -5.144 7.932) 12.991 11.383 ( -8.866 -5.119 -6.197) 11.967 11.638 ( -6.550 -3.782 -11.945) 14.138 11.642 ( -6.037 -3.486 -17.873) 19.185 11.863 ( -2.354 -1.359 7.221) 7.716 11.865 ( -3.497 -2.019 -7.786) 8.771 11.974 ( 4.547 2.625 -1.875) 5.575 11.976 ( 5.345 3.086 15.918) 17.073 12.424 ( -6.063 -3.500 -16.922) 18.313 12.473 ( -0.635 -0.367 -23.628) 23.640 12.585 ( -0.791 -0.457 -1.145) 1.465 12.829 ( -5.340 -3.083 -19.972) 20.902 13.282 ( -18.454 -10.655 23.485) 31.711 13.388 ( -11.676 -6.741 7.254) 15.310 13.420 ( -12.786 -7.382 9.767) 17.702 13.573 ( 1.963 1.133 9.007) 9.287 13.627 ( -0.633 -0.365 1.242) 1.442 13.803 ( -1.363 -0.787 -10.968) 11.081 14.002 ( 6.941 4.008 -2.090) 8.283 14.085 ( -5.315 -3.069 -13.754) 15.061 14.166 ( 17.661 10.196 5.052) 21.009 14.175 ( 7.731 4.463 0.131) 8.928 14.475 ( 11.219 6.477 -17.707) 21.940 14.503 ( 14.068 8.122 -17.678) 24.009 14.948 ( -11.275 -6.510 4.665) 13.830 15.005 ( -6.187 -3.572 0.651) 7.173 15.111 ( 2.080 1.201 3.229) 4.024 15.202 ( 7.533 4.349 7.319) 11.368 15.256 ( -0.861 -0.497 -6.815) 6.887 15.463 ( 9.716 5.609 -14.122) 18.036 15.841 ( -2.735 -1.579 7.500) 8.138 15.893 ( 0.220 0.127 6.063) 6.069 16.044 ( -1.221 -0.705 -7.231) 7.367 16.069 ( -0.133 -0.077 -6.300) 6.302 16.227 ( 2.236 1.291 9.415) 9.762 16.462 ( 0.406 0.234 -10.566) 10.576 17.430 ( -9.434 -5.447 7.971) 13.498 17.439 ( -7.929 -4.578 20.573) 22.518 17.485 ( -4.626 -2.671 25.388) 25.944 17.555 ( -10.652 -6.150 1.429) 12.382 17.645 ( -4.663 -2.692 -6.734) 8.622 17.687 ( -2.671 -1.542 4.017) 5.064 17.837 ( -6.088 -3.515 -6.538) 9.600 18.006 ( -0.894 -0.516 8.451) 8.514 18.144 ( 7.638 4.410 20.771) 22.566 18.495 ( 1.460 0.843 -31.728) 31.773 18.526 ( -0.134 -0.077 -12.710) 12.711 18.601 ( 6.913 3.991 -18.552) 20.196 19.088 ( -3.713 -2.143 9.643) 10.553 19.242 ( 0.732 0.423 -4.298) 4.380 19.873 ( 3.248 1.875 4.719) 6.027 19.883 ( 4.245 2.451 2.545) 5.523 19.988 ( 3.813 2.202 -5.040) 6.692 20.005 ( 6.012 3.471 -5.057) 8.589 20.524 ( 3.872 2.235 7.967) 9.136 20.595 ( 8.935 5.159 5.902) 11.886 20.688 ( 2.492 1.439 -6.389) 7.007 20.717 ( 4.612 2.663 -5.319) 7.527 21.669 ( -11.897 -6.869 10.374) 17.215 21.785 ( -10.897 -6.291 1.540) 12.677 22.078 ( -5.649 -3.261 -8.365) 10.608 22.084 ( -5.283 -3.050 -6.398) 8.840 22.889 ( 25.316 14.616 4.890) 29.639 23.050 ( 22.212 12.824 -9.672) 27.411 23.259 ( -17.462 -10.082 16.862) 26.285 23.502 ( -13.955 -8.057 -6.212) 17.270 23.836 ( -0.320 -0.185 12.819) 12.824 24.014 ( 7.048 4.069 11.828) 14.358 24.110 ( 2.312 1.335 -7.717) 8.166 24.353 ( 15.622 9.020 -15.229) 23.608 24.884 ( -1.257 -0.726 26.360) 26.400 25.463 ( -2.331 -1.346 -26.796) 26.931 26.372 ( 3.270 1.888 10.505) 11.163 26.621 ( -3.326 -1.920 -11.317) 11.951 27.003 ( 1.645 0.950 -0.195) 1.909 27.041 ( 1.055 0.609 -2.832) 3.083 27.054 ( 6.068 3.503 0.887) 7.062 27.096 ( 5.158 2.978 -2.362) 6.407 27.486 ( 0.657 0.380 12.298) 12.321 27.517 ( 3.732 2.155 12.979) 13.676 27.790 ( -1.080 -0.623 -14.587) 14.640 27.825 ( 2.078 1.200 -13.539) 13.750 29.574 ( -28.204 -16.283 1.700) 32.611 29.583 ( -25.365 -14.645 0.769) 29.299 29.883 ( -2.414 -1.394 13.606) 13.888 29.902 ( -2.959 -1.708 19.177) 19.479 29.953 ( -1.036 -0.598 2.354) 2.641 30.049 ( 3.695 2.133 7.380) 8.524 30.303 ( -4.683 -2.704 -16.113) 16.996 30.370 ( 1.863 1.076 -8.586) 8.852 30.461 ( 4.910 2.835 10.223) 11.690 30.493 ( 8.432 4.868 20.522) 22.715 30.701 ( 2.087 1.205 -10.364) 10.641 31.076 ( 9.645 5.569 -24.564) 26.971 32.149 ( -31.569 -18.226 31.606) 48.247 32.675 ( -19.339 -11.165 -18.131) 28.765 34.027 ( 1.513 0.874 0.105) 1.751 34.029 ( 1.650 0.953 -0.109) 1.908 35.304 ( -0.869 -0.502 2.981) 3.145 35.376 ( -0.502 -0.290 -3.335) 3.385 35.627 ( 19.587 11.309 13.973) 26.586 36.062 ( 34.187 19.738 -27.575) 48.152 36.328 ( -4.905 -2.832 5.903) 8.181 36.395 ( -6.970 -4.024 2.538) 8.439 36.527 ( -1.246 -0.720 -3.798) 4.062 36.571 ( -2.309 -1.333 -1.969) 3.314 36.651 ( 4.698 2.713 7.900) 9.584 36.917 ( 9.653 5.573 -13.149) 17.238 ======================= Grid point 88 (17/21) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.038 ( 26.266 15.165 30.873) 43.278 3.580 ( 28.415 16.405 19.057) 37.944 3.691 ( 17.559 10.138 -24.462) 31.773 3.735 ( 8.866 5.119 0.982) 10.284 4.172 ( -6.255 -3.611 5.549) 9.107 4.295 ( -4.820 -2.783 -5.750) 8.003 4.519 ( -1.594 -0.920 5.860) 6.142 4.645 ( 1.980 1.143 -7.355) 7.702 4.780 ( 0.949 0.548 13.193) 13.238 4.844 ( 10.491 6.057 24.544) 27.371 4.892 ( -3.703 -2.138 13.845) 14.490 4.971 ( 3.068 1.771 7.371) 8.178 5.159 ( 8.686 5.015 3.495) 10.622 5.174 ( 7.853 4.534 24.053) 25.706 5.193 ( -3.989 -2.303 10.108) 11.108 5.430 ( 4.709 2.719 2.076) 5.821 5.451 ( 0.593 0.343 -6.952) 6.985 5.547 ( 6.301 3.638 -12.755) 14.684 5.603 ( 25.383 14.655 29.998) 41.939 5.680 ( 1.649 0.952 7.867) 8.094 5.765 ( -2.610 -1.507 -5.588) 6.349 5.839 ( -1.899 -1.096 17.037) 17.177 5.989 ( -0.260 -0.150 3.765) 3.777 6.035 ( -0.095 -0.055 7.070) 7.071 6.152 ( -3.861 -2.229 -9.895) 10.853 6.308 ( 8.957 5.171 17.913) 20.684 6.408 ( 4.911 2.836 -13.091) 14.267 6.487 ( -6.804 -3.928 -12.736) 14.965 6.646 ( -1.048 -0.605 -13.288) 13.343 6.748 ( 2.899 1.674 -28.676) 28.871 6.789 ( 1.015 0.586 -19.555) 19.590 6.845 ( 6.737 3.890 -31.389) 32.338 6.982 ( 6.166 3.560 1.168) 7.215 7.027 ( -0.411 -0.237 -6.014) 6.033 7.168 ( -7.976 -4.605 -5.388) 10.671 7.209 ( -0.095 -0.055 -0.712) 0.721 7.228 ( -15.692 -9.059 1.027) 18.148 7.353 ( 12.056 6.961 -18.478) 23.136 7.654 ( -3.758 -2.169 -4.477) 6.235 7.815 ( 1.997 1.153 -11.431) 11.662 7.991 ( -1.376 -0.794 6.495) 6.686 8.096 ( -11.522 -6.652 -1.865) 13.435 8.646 ( 0.881 0.509 1.685) 1.968 8.653 ( -1.781 -1.028 0.330) 2.083 8.899 ( 3.878 2.239 8.793) 9.868 8.914 ( 2.907 1.678 4.530) 5.638 9.074 ( -2.380 -1.374 -5.671) 6.302 9.089 ( 13.836 7.988 0.192) 15.977 9.611 ( 0.070 0.041 11.653) 11.653 9.756 ( 0.402 0.232 7.964) 7.978 9.869 ( -3.753 -2.167 8.573) 9.606 9.894 ( -9.693 -5.596 -3.899) 11.852 9.985 ( 2.777 1.604 3.680) 4.882 10.101 ( 6.530 3.770 16.856) 18.465 10.107 ( -4.506 -2.602 10.733) 11.928 10.191 ( 5.058 2.920 7.306) 9.354 10.309 ( -5.301 -3.061 -1.536) 6.311 10.321 ( -11.143 -6.434 -6.114) 14.246 10.624 ( -8.532 -4.926 3.795) 10.558 10.786 ( 3.028 1.748 1.086) 3.661 10.814 ( 0.354 0.204 16.164) 16.169 10.906 ( -4.763 -2.750 9.457) 10.940 11.013 ( 4.600 2.656 4.702) 7.094 11.022 ( -9.893 -5.712 4.284) 12.201 11.123 ( 0.253 0.146 -9.265) 9.270 11.226 ( 2.919 1.685 9.878) 10.437 11.275 ( 2.828 1.633 -5.028) 5.995 11.343 ( 2.676 1.545 -14.875) 15.193 11.464 ( -6.586 -3.802 2.001) 7.863 11.493 ( -5.991 -3.459 -13.363) 15.048 11.706 ( -10.355 -5.978 -7.054) 13.883 11.754 ( -6.262 -3.615 -7.547) 10.452 12.064 ( 2.319 1.339 12.757) 13.035 12.071 ( 2.872 1.658 -3.024) 4.488 12.252 ( -6.303 -3.639 -3.760) 8.192 12.442 ( -0.944 -0.545 -17.857) 17.890 12.652 ( 4.782 2.761 -4.143) 6.904 12.754 ( -1.201 -0.693 -10.307) 10.400 12.961 ( -9.388 -5.420 19.922) 22.680 13.087 ( -12.949 -7.476 9.917) 17.942 13.176 ( -4.602 -2.657 -4.889) 7.221 13.538 ( -12.048 -6.956 -22.531) 26.480 13.711 ( 9.565 5.523 5.243) 12.226 13.728 ( 1.334 0.770 5.488) 5.700 13.989 ( 0.674 0.389 -7.855) 7.894 14.063 ( 0.743 0.429 -11.170) 11.203 14.372 ( 3.780 2.182 2.699) 5.132 14.478 ( -6.347 -3.664 -3.311) 8.042 14.703 ( 2.299 1.328 7.342) 7.807 14.763 ( 12.426 7.174 -2.931) 14.645 14.764 ( 0.835 0.482 -1.845) 2.082 14.923 ( 6.120 3.534 -11.342) 13.364 15.168 ( 2.786 1.609 -0.608) 3.274 15.211 ( -1.481 -0.855 -3.069) 3.513 15.336 ( 0.993 0.574 6.277) 6.381 15.533 ( -3.946 -2.278 -10.618) 11.555 15.783 ( -1.041 -0.601 6.176) 6.292 15.875 ( -0.091 -0.053 -0.007) 0.106 16.031 ( -0.900 -0.520 0.610) 1.205 16.073 ( 0.436 0.252 -1.623) 1.699 16.295 ( 2.670 1.542 4.286) 5.280 16.470 ( 0.045 0.026 -8.789) 8.789 17.202 ( -7.915 -4.570 6.920) 11.464 17.274 ( -4.820 -2.783 11.359) 12.649 17.318 ( -6.762 -3.904 1.011) 7.873 17.433 ( -0.342 -0.198 29.984) 29.987 17.540 ( -3.062 -1.768 -10.742) 11.309 17.661 ( 1.757 1.015 5.461) 5.825 17.728 ( -2.722 -1.571 -3.355) 4.597 17.970 ( -1.527 -0.882 -3.657) 4.060 18.232 ( -4.220 -2.437 9.807) 10.951 18.494 ( 1.001 0.578 8.207) 8.288 18.538 ( 1.905 1.100 -28.774) 28.858 18.762 ( 5.435 3.138 -13.383) 14.781 18.944 ( -7.211 -4.163 14.791) 16.973 19.202 ( -3.484 -2.012 -8.709) 9.593 19.968 ( 3.245 1.874 2.640) 4.584 19.987 ( 3.544 2.046 -3.639) 5.477 19.992 ( -2.915 -1.683 -0.683) 3.434 20.133 ( 3.370 1.946 -8.297) 9.164 20.627 ( 4.734 2.733 7.068) 8.935 20.757 ( 3.066 1.770 -3.776) 5.176 20.800 ( 6.576 3.797 3.160) 8.225 20.819 ( 2.429 1.403 0.642) 2.878 21.607 ( 4.390 2.534 9.328) 10.616 21.679 ( -0.114 -0.066 -0.863) 0.873 22.010 ( 1.451 0.838 -8.113) 8.284 22.027 ( 4.146 2.394 -7.973) 9.300 22.755 ( -19.900 -11.489 16.737) 28.427 23.044 ( -18.183 -10.498 -10.024) 23.266 23.445 ( 15.798 9.121 4.381) 18.760 23.552 ( 12.845 7.416 -5.043) 15.666 23.822 ( -0.862 -0.498 13.076) 13.113 24.071 ( -0.109 -0.063 -8.250) 8.251 24.302 ( 11.614 6.705 18.072) 22.504 24.739 ( 15.768 9.104 -20.900) 27.719 24.808 ( -5.443 -3.142 25.562) 26.323 25.361 ( -6.415 -3.704 -25.295) 26.357 26.462 ( 3.485 2.012 0.795) 4.102 26.550 ( -2.242 -1.294 -6.178) 6.698 27.039 ( 1.194 0.690 -0.105) 1.383 27.073 ( 1.427 0.824 -1.990) 2.584 27.199 ( 4.447 2.568 0.171) 5.138 27.221 ( 4.299 2.482 -0.769) 5.024 27.503 ( 0.544 0.314 11.970) 11.986 27.703 ( 12.275 7.087 11.417) 18.200 27.757 ( -1.125 -0.649 -8.339) 8.439 27.927 ( 6.818 3.936 -2.355) 8.218 28.861 ( -26.873 -15.515 -2.103) 31.101 28.910 ( -28.136 -16.244 -3.765) 32.706 29.837 ( -1.339 -0.773 10.854) 10.963 29.857 ( -0.673 -0.388 15.420) 15.440 29.923 ( -1.382 -0.798 2.270) 2.775 30.126 ( 1.782 1.029 0.635) 2.154 30.212 ( -1.911 -1.103 -7.067) 7.404 30.419 ( 1.936 1.118 -14.263) 14.438 30.531 ( 1.270 0.733 10.104) 10.210 30.667 ( 3.002 1.733 12.421) 12.896 30.794 ( 7.596 4.386 9.971) 13.280 31.345 ( 11.765 6.793 -25.310) 28.725 31.591 ( -15.900 -9.180 31.328) 36.311 32.222 ( -16.705 -9.644 -25.267) 31.788 34.070 ( 1.698 0.980 0.260) 1.978 34.076 ( 1.827 1.055 -0.263) 2.126 35.282 ( -0.792 -0.457 3.468) 3.586 35.363 ( -0.418 -0.242 -3.735) 3.767 36.006 ( 9.477 5.472 20.445) 23.189 36.232 ( -5.462 -3.154 1.361) 6.452 36.250 ( -1.967 -1.135 1.915) 2.971 36.374 ( -0.799 -0.461 -7.029) 7.089 36.490 ( -2.065 -1.192 0.949) 2.566 36.767 ( 13.083 7.553 -28.421) 32.186 36.772 ( 4.155 2.399 14.796) 15.555 37.134 ( 7.722 4.458 -17.790) 19.899 ======================= Grid point 89 (18/21) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.432 ( 0.000 0.000 27.149) 27.149 3.854 ( 0.000 0.000 15.166) 15.166 3.995 ( 0.000 0.000 -16.729) 16.729 4.009 ( 0.000 0.000 3.086) 3.086 4.022 ( -0.000 -0.000 2.428) 2.428 4.214 ( 0.000 0.000 -21.131) 21.131 4.287 ( -0.000 -0.000 37.335) 37.335 4.678 ( -0.000 -0.000 -0.955) 0.955 4.770 ( 0.000 0.000 6.789) 6.789 4.828 ( 0.000 0.000 -0.627) 0.627 5.001 ( 0.000 0.000 15.874) 15.874 5.085 ( 0.000 0.000 33.330) 33.330 5.152 ( 0.000 0.000 11.105) 11.105 5.226 ( -0.000 -0.000 17.057) 17.057 5.309 ( 0.000 0.000 11.095) 11.095 5.385 ( 0.000 0.000 -2.306) 2.306 5.517 ( -0.000 -0.000 -3.481) 3.481 5.518 ( 0.000 0.000 -6.761) 6.761 5.575 ( 0.000 0.000 -9.896) 9.896 5.796 ( 0.000 0.000 -22.512) 22.512 5.984 ( 0.000 0.000 15.335) 15.335 5.992 ( 0.000 0.000 4.417) 4.417 6.021 ( -0.000 -0.000 8.190) 8.190 6.118 ( -0.000 -0.000 5.913) 5.913 6.129 ( 0.000 0.000 6.926) 6.926 6.364 ( 0.000 0.000 3.026) 3.026 6.452 ( -0.000 -0.000 -4.886) 4.886 6.567 ( -0.000 -0.000 -20.201) 20.201 6.615 ( 0.000 0.000 -7.197) 7.197 6.668 ( -0.000 -0.000 -33.916) 33.916 6.854 ( 0.000 0.000 -1.021) 1.021 6.940 ( -0.000 -0.000 -3.178) 3.178 6.991 ( -0.000 -0.000 -8.303) 8.303 7.018 ( 0.000 0.000 -10.276) 10.276 7.040 ( -0.000 -0.000 -5.033) 5.033 7.155 ( 0.000 0.000 -17.768) 17.768 7.376 ( 0.000 0.000 14.996) 14.996 7.406 ( -0.000 -0.000 14.427) 14.427 7.717 ( -0.000 -0.000 4.869) 4.869 7.717 ( 0.000 0.000 -14.729) 14.729 7.825 ( 0.000 0.000 -19.978) 19.978 7.897 ( 0.000 0.000 -7.327) 7.327 8.661 ( 0.000 0.000 1.046) 1.046 8.773 ( 0.000 0.000 -6.713) 6.713 8.783 ( 0.000 0.000 2.121) 2.121 8.841 ( -0.000 -0.000 -2.774) 2.774 9.069 ( 0.000 0.000 14.464) 14.464 9.410 ( 0.000 0.000 -15.880) 15.880 9.420 ( -0.000 -0.000 24.279) 24.279 9.673 ( 0.000 0.000 -1.896) 1.896 9.888 ( 0.000 0.000 1.845) 1.845 9.963 ( -0.000 -0.000 3.818) 3.818 10.011 ( 0.000 0.000 3.023) 3.023 10.035 ( -0.000 -0.000 -3.347) 3.347 10.124 ( 0.000 0.000 7.363) 7.363 10.195 ( 0.000 0.000 4.429) 4.429 10.298 ( 0.000 0.000 10.235) 10.235 10.309 ( 0.000 0.000 2.326) 2.326 10.462 ( -0.000 -0.000 20.797) 20.797 10.705 ( 0.000 0.000 10.721) 10.721 10.816 ( 0.000 0.000 14.715) 14.715 10.879 ( 0.000 0.000 6.047) 6.047 10.968 ( 0.000 0.000 14.488) 14.488 11.101 ( -0.000 -0.000 -11.131) 11.131 11.203 ( 0.000 0.000 -15.788) 15.788 11.306 ( 0.000 0.000 0.592) 0.592 11.307 ( 0.000 0.000 4.639) 4.639 11.366 ( 0.000 0.000 -15.889) 15.889 11.379 ( -0.000 -0.000 -3.899) 3.899 11.415 ( 0.000 0.000 1.664) 1.664 11.458 ( 0.000 0.000 -10.628) 10.628 11.638 ( 0.000 0.000 -17.567) 17.567 12.099 ( 0.000 0.000 15.389) 15.389 12.105 ( 0.000 0.000 -4.628) 4.628 12.166 ( 0.000 0.000 -2.479) 2.479 12.439 ( 0.000 0.000 -15.282) 15.282 12.736 ( 0.000 0.000 -1.457) 1.457 12.782 ( -0.000 -0.000 -5.499) 5.499 12.784 ( 0.000 0.000 19.310) 19.310 12.906 ( 0.000 0.000 9.808) 9.808 13.197 ( -0.000 -0.000 -15.081) 15.081 13.275 ( 0.000 0.000 -22.158) 22.158 13.779 ( 0.000 0.000 8.646) 8.646 13.960 ( -0.000 -0.000 -5.616) 5.616 14.010 ( 0.000 0.000 -0.842) 0.842 14.020 ( 0.000 0.000 2.113) 2.113 14.255 ( 0.000 0.000 -0.012) 0.012 14.388 ( 0.000 0.000 -8.628) 8.628 14.724 ( 0.000 0.000 -1.317) 1.317 14.742 ( 0.000 0.000 -4.710) 4.710 14.993 ( 0.000 0.000 3.326) 3.326 15.085 ( -0.000 -0.000 -4.674) 4.674 15.210 ( 0.000 0.000 -2.310) 2.310 15.272 ( 0.000 0.000 -5.621) 5.621 15.280 ( 0.000 0.000 3.730) 3.730 15.377 ( -0.000 -0.000 -5.134) 5.134 15.784 ( 0.000 0.000 6.576) 6.576 15.896 ( 0.000 0.000 -1.956) 1.956 16.002 ( -0.000 -0.000 4.702) 4.702 16.080 ( 0.000 0.000 -0.508) 0.508 16.329 ( 0.000 0.000 2.757) 2.757 16.467 ( 0.000 0.000 -7.722) 7.722 17.101 ( 0.000 0.000 6.362) 6.362 17.214 ( 0.000 0.000 -2.552) 2.552 17.240 ( -0.000 -0.000 10.702) 10.702 17.435 ( 0.000 0.000 25.875) 25.875 17.507 ( 0.000 0.000 -11.966) 11.966 17.697 ( 0.000 0.000 -2.474) 2.474 17.759 ( 0.000 0.000 11.401) 11.401 17.950 ( 0.000 0.000 -3.430) 3.430 18.059 ( 0.000 0.000 8.056) 8.056 18.556 ( 0.000 0.000 14.048) 14.048 18.567 ( 0.000 0.000 -33.137) 33.137 18.826 ( 0.000 0.000 17.610) 17.610 18.833 ( 0.000 0.000 -11.089) 11.089 19.142 ( 0.000 0.000 -11.044) 11.044 19.920 ( 0.000 0.000 0.156) 0.156 20.026 ( 0.000 0.000 4.426) 4.426 20.031 ( 0.000 0.000 -8.403) 8.403 20.168 ( 0.000 0.000 -8.709) 8.709 20.708 ( 0.000 0.000 5.670) 5.670 20.802 ( 0.000 0.000 -2.535) 2.535 20.828 ( 0.000 0.000 6.041) 6.041 20.883 ( 0.000 0.000 3.308) 3.308 21.671 ( 0.000 0.000 -2.598) 2.598 21.683 ( 0.000 0.000 3.488) 3.488 22.156 ( 0.000 0.000 -7.909) 7.909 22.194 ( 0.000 0.000 -6.365) 6.365 22.383 ( -0.000 -0.000 19.332) 19.332 22.721 ( 0.000 0.000 -11.915) 11.915 23.645 ( 0.000 0.000 3.085) 3.085 23.709 ( 0.000 0.000 -2.237) 2.237 23.803 ( 0.000 0.000 13.351) 13.351 24.066 ( 0.000 0.000 -10.511) 10.511 24.541 ( 0.000 0.000 21.356) 21.356 24.657 ( -0.000 -0.000 25.109) 25.109 25.021 ( 0.000 0.000 -22.331) 22.331 25.200 ( 0.000 0.000 -24.926) 24.926 26.509 ( 0.000 0.000 -4.250) 4.250 26.522 ( 0.000 0.000 -4.075) 4.075 27.054 ( 0.000 0.000 0.214) 0.214 27.094 ( 0.000 0.000 -2.097) 2.097 27.249 ( 0.000 0.000 1.220) 1.220 27.276 ( 0.000 0.000 -0.199) 0.199 27.509 ( 0.000 0.000 12.160) 12.160 27.733 ( 0.000 0.000 -6.156) 6.156 28.003 ( -0.000 -0.000 15.925) 15.925 28.089 ( 0.000 0.000 21.130) 21.130 28.424 ( 0.000 0.000 -10.531) 10.531 28.450 ( -0.000 -0.000 -23.921) 23.921 29.821 ( 0.000 0.000 9.479) 9.479 29.856 ( 0.000 0.000 13.338) 13.338 29.900 ( -0.000 -0.000 2.112) 2.112 30.130 ( 0.000 0.000 -11.098) 11.098 30.208 ( 0.000 0.000 5.663) 5.663 30.446 ( 0.000 0.000 -14.762) 14.762 30.542 ( 0.000 0.000 10.252) 10.252 30.687 ( 0.000 0.000 4.403) 4.403 30.939 ( 0.000 0.000 21.631) 21.631 31.372 ( 0.000 0.000 27.339) 27.339 31.544 ( 0.000 0.000 -26.401) 26.401 31.966 ( 0.000 0.000 -25.603) 25.603 34.093 ( 0.000 0.000 0.339) 0.339 34.100 ( 0.000 0.000 -0.340) 0.340 35.272 ( 0.000 0.000 3.760) 3.760 35.358 ( 0.000 0.000 -3.879) 3.879 36.110 ( 0.000 0.000 18.022) 18.022 36.162 ( 0.000 0.000 1.995) 1.995 36.209 ( 0.000 0.000 -2.123) 2.123 36.354 ( 0.000 0.000 -5.395) 5.395 36.485 ( 0.000 0.000 8.877) 8.877 36.826 ( 0.000 0.000 16.680) 16.680 36.915 ( 0.000 0.000 -28.399) 28.399 37.236 ( 0.000 0.000 -20.222) 20.222 ======================= Grid point 94 (19/21) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( 18.484 32.016 31.185) 48.365 3.349 ( 17.452 30.228 22.164) 41.346 3.590 ( 11.049 19.138 -27.229) 35.068 3.665 ( 7.037 12.189 -5.715) 15.190 4.208 ( -1.628 -2.819 2.884) 4.349 4.303 ( -2.739 -4.744 -6.319) 8.363 4.587 ( 5.837 10.110 5.814) 13.042 4.641 ( 1.981 3.431 5.708) 6.948 4.789 ( 6.337 10.976 12.973) 18.136 4.795 ( 3.983 6.898 20.294) 21.801 4.913 ( -1.842 -3.191 14.311) 14.777 4.927 ( -3.467 -6.005 8.091) 10.656 4.992 ( 8.761 15.174 25.274) 30.753 5.186 ( 2.094 3.626 7.623) 8.697 5.259 ( -2.153 -3.729 -5.397) 6.904 5.271 ( 15.117 26.183 26.227) 40.024 5.370 ( 2.418 4.188 -2.857) 5.617 5.528 ( 1.952 3.381 -3.177) 5.034 5.624 ( -3.799 -6.580 4.666) 8.916 5.677 ( -0.789 -1.367 1.216) 1.993 5.784 ( -4.509 -7.810 8.365) 12.301 5.864 ( 1.666 2.886 13.180) 13.595 5.993 ( 7.964 13.795 -8.429) 18.022 5.995 ( -2.332 -4.039 8.679) 9.853 6.058 ( -7.635 -13.225 8.256) 17.359 6.304 ( -1.176 -2.036 -7.569) 7.926 6.419 ( 2.967 5.140 -5.327) 7.975 6.471 ( 1.781 3.085 -2.526) 4.367 6.742 ( 1.216 2.106 -22.050) 22.184 6.743 ( -2.939 -5.090 -23.215) 23.947 6.773 ( 4.288 7.428 -18.919) 20.772 6.841 ( 4.852 8.404 -35.021) 36.341 6.932 ( 2.831 4.904 -2.007) 6.008 7.009 ( 0.729 1.262 -10.165) 10.269 7.089 ( -2.082 -3.606 -4.866) 6.404 7.127 ( -5.481 -9.493 -3.858) 11.620 7.298 ( -3.787 -6.560 0.774) 7.614 7.527 ( -4.544 -7.870 -21.957) 23.763 7.596 ( 0.165 0.285 6.398) 6.407 7.718 ( -1.449 -2.509 -2.756) 3.999 8.167 ( 0.718 1.243 0.407) 1.492 8.194 ( 7.322 12.682 -4.147) 15.220 8.609 ( 0.900 1.559 1.263) 2.199 8.616 ( -4.518 -7.825 0.026) 9.036 8.857 ( -2.390 -4.140 7.379) 8.793 8.935 ( 9.916 17.175 8.701) 21.656 9.028 ( 0.216 0.374 -6.322) 6.337 9.087 ( 7.774 13.464 -0.161) 15.548 9.579 ( 2.216 3.838 8.261) 9.375 9.704 ( 0.547 0.947 13.807) 13.850 9.817 ( -2.144 -3.714 3.413) 5.481 9.836 ( -12.031 -20.839 10.702) 26.335 10.059 ( -3.304 -5.723 4.627) 8.067 10.068 ( 3.018 5.228 17.609) 18.614 10.165 ( 0.821 1.422 9.531) 9.672 10.232 ( 4.301 7.450 -12.783) 15.408 10.417 ( -8.447 -14.631 -1.468) 16.958 10.443 ( -4.645 -8.045 6.177) 11.156 10.578 ( -0.907 -1.571 -4.244) 4.616 10.679 ( -2.750 -4.764 7.514) 9.312 10.879 ( 1.263 2.188 16.338) 16.533 10.947 ( -2.064 -3.574 7.142) 8.249 10.988 ( -1.841 -3.188 1.795) 4.095 11.069 ( -4.705 -8.150 4.666) 10.504 11.119 ( -1.060 -1.836 -2.454) 3.243 11.208 ( 1.709 2.960 9.256) 9.867 11.291 ( -0.002 -0.004 -1.843) 1.843 11.291 ( 1.102 1.909 -17.094) 17.236 11.505 ( -2.486 -4.305 -3.218) 5.922 11.558 ( -3.195 -5.533 -12.787) 14.294 11.763 ( -4.342 -7.520 -5.904) 10.501 11.821 ( -3.506 -6.072 -3.662) 7.910 11.949 ( -0.014 -0.023 6.927) 6.927 12.121 ( 3.668 6.353 1.723) 7.535 12.361 ( -1.480 -2.563 -0.722) 3.046 12.460 ( 0.472 0.818 -22.730) 22.749 12.585 ( 0.261 0.452 -6.306) 6.327 12.736 ( -2.834 -4.909 -12.734) 13.939 13.005 ( -5.466 -9.468 21.929) 24.503 13.165 ( -7.698 -13.333 7.404) 17.084 13.296 ( -4.473 -7.747 -0.422) 8.956 13.500 ( -2.695 -4.668 -9.712) 11.107 13.753 ( 3.925 6.799 5.234) 9.435 13.790 ( -2.647 -4.584 -1.675) 5.552 13.923 ( -3.348 -5.800 -6.125) 9.075 13.966 ( 1.955 3.385 -15.091) 15.589 14.343 ( 4.540 7.864 3.849) 9.862 14.501 ( 5.802 10.049 -4.475) 12.436 14.663 ( 6.665 11.544 0.105) 13.331 14.813 ( 8.668 15.013 -8.392) 19.260 14.824 ( -1.549 -2.683 2.517) 3.992 14.897 ( -2.834 -4.908 -3.260) 6.538 15.027 ( -3.602 -6.240 1.147) 7.295 15.159 ( -3.547 -6.144 -6.724) 9.775 15.345 ( 2.261 3.916 5.013) 6.752 15.519 ( -0.851 -1.474 -8.810) 8.973 15.829 ( -0.047 -0.082 2.861) 2.863 15.889 ( -0.553 -0.958 1.349) 1.745 16.025 ( 0.543 0.941 0.303) 1.128 16.110 ( 1.613 2.795 -1.852) 3.721 16.270 ( 1.537 2.662 4.552) 5.492 16.464 ( -0.231 -0.400 -9.373) 9.384 17.272 ( -3.790 -6.564 8.363) 11.286 17.311 ( -4.735 -8.201 7.216) 11.906 17.379 ( -2.711 -4.696 32.190) 32.644 17.454 ( -4.259 -7.376 3.294) 9.132 17.494 ( -3.091 -5.353 -5.427) 8.226 17.676 ( 0.792 1.372 1.470) 2.162 17.706 ( -4.316 -7.476 -6.110) 10.576 17.988 ( -0.651 -1.127 -2.517) 2.833 18.252 ( 2.453 4.248 15.240) 16.010 18.512 ( 0.348 0.603 -23.259) 23.270 18.530 ( -0.377 -0.654 -2.324) 2.443 18.674 ( 1.001 1.734 -11.571) 11.743 19.067 ( 0.200 0.346 10.476) 10.484 19.275 ( 1.097 1.900 -6.795) 7.141 19.786 ( -3.433 -5.946 1.356) 6.999 19.874 ( -3.112 -5.390 -6.881) 9.278 20.136 ( 5.326 9.225 -0.904) 10.690 20.149 ( 3.997 6.923 -2.671) 8.429 20.575 ( 1.752 3.034 7.409) 8.196 20.717 ( 0.975 1.688 -4.264) 4.688 20.795 ( 6.474 11.214 1.953) 13.095 20.832 ( 4.127 7.148 -1.186) 8.338 21.590 ( 0.809 1.402 9.383) 9.522 21.659 ( -2.321 -4.020 0.074) 4.642 21.963 ( -3.265 -5.656 -6.548) 9.248 22.015 ( 0.012 0.021 -9.550) 9.550 22.896 ( -11.260 -19.503 19.005) 29.468 23.187 ( -7.941 -13.754 -8.020) 17.792 23.306 ( 7.353 12.736 3.013) 15.012 23.419 ( 8.163 14.139 -6.337) 17.513 23.889 ( 3.680 6.374 12.536) 14.537 24.133 ( 3.954 6.848 -2.535) 8.304 24.200 ( 4.307 7.459 11.170) 14.105 24.607 ( 8.000 13.856 -19.698) 25.377 24.839 ( -2.383 -4.128 25.792) 26.229 25.399 ( -2.977 -5.156 -25.640) 26.322 26.439 ( 2.302 3.987 3.301) 5.665 26.568 ( -1.469 -2.544 -7.444) 8.002 27.035 ( 1.034 1.791 -0.032) 2.068 27.068 ( 1.088 1.885 -1.875) 2.873 27.154 ( 2.498 4.326 0.016) 4.995 27.185 ( 2.527 4.376 -1.577) 5.294 27.559 ( 3.911 6.774 9.906) 12.622 27.576 ( 2.600 4.504 14.791) 15.678 27.783 ( 0.081 0.140 -9.558) 9.560 27.869 ( 2.021 3.500 -7.856) 8.834 29.043 ( -17.009 -29.460 0.505) 34.022 29.092 ( -16.772 -29.050 -2.476) 33.635 29.837 ( 0.006 0.010 11.814) 11.814 29.902 ( -1.233 -2.135 14.249) 14.461 29.962 ( -0.031 -0.054 8.689) 8.689 30.041 ( 0.445 0.771 2.742) 2.883 30.237 ( -2.400 -4.157 -11.026) 12.025 30.384 ( 0.501 0.868 -15.332) 15.365 30.529 ( 1.610 2.788 9.497) 10.028 30.682 ( 6.608 11.446 26.452) 29.570 30.727 ( 0.710 1.230 -6.995) 7.138 31.270 ( 6.855 11.874 -24.875) 28.404 31.702 ( -11.313 -19.595 32.833) 39.874 32.334 ( -10.615 -18.386 -24.329) 32.289 34.058 ( 1.088 1.884 0.219) 2.187 34.063 ( 1.171 2.028 -0.223) 2.353 35.308 ( 0.586 1.015 3.504) 3.695 35.390 ( 1.018 1.764 -3.801) 4.312 35.865 ( 2.850 4.936 17.168) 18.090 36.144 ( -4.280 -7.414 -4.197) 9.534 36.349 ( 1.645 2.849 5.297) 6.235 36.448 ( -0.613 -1.062 -4.429) 4.596 36.477 ( -0.842 -1.459 -0.476) 1.750 36.684 ( 7.356 12.740 -7.451) 16.491 36.766 ( 5.965 10.331 -5.273) 13.043 37.066 ( 4.289 7.428 -15.904) 18.070 ======================= Grid point 95 (20/21) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.527 ( 8.223 28.534 20.916) 36.322 3.814 ( 3.649 3.295 12.740) 13.656 3.872 ( 13.646 8.441 11.897) 19.975 3.956 ( 9.330 11.912 -11.283) 18.875 4.133 ( -4.766 3.106 -0.541) 5.715 4.228 ( -1.277 -3.159 -7.177) 7.944 4.487 ( -17.986 -5.249 11.550) 22.011 4.645 ( -0.668 -2.840 3.309) 4.412 4.819 ( 3.010 -4.939 10.428) 11.924 4.871 ( 0.190 3.214 13.183) 13.570 5.001 ( 3.949 8.984 14.190) 17.253 5.025 ( 4.139 7.787 20.398) 22.222 5.155 ( -2.685 0.681 15.217) 15.467 5.215 ( -3.156 8.166 7.951) 11.827 5.291 ( 3.613 0.923 -2.750) 4.633 5.405 ( 0.500 0.000 4.070) 4.101 5.471 ( 2.653 -2.969 0.866) 4.074 5.611 ( -1.047 1.421 -7.544) 7.748 5.681 ( -7.571 -3.636 2.409) 8.738 5.699 ( 4.563 -2.405 -12.100) 13.153 5.789 ( 10.362 -0.828 9.078) 13.801 5.955 ( 4.667 -1.939 11.959) 12.983 5.984 ( 7.687 6.402 9.300) 13.658 6.083 ( -1.012 -1.570 4.872) 5.217 6.115 ( 9.993 6.517 4.801) 12.860 6.353 ( -15.133 -1.202 6.529) 16.525 6.412 ( 12.231 9.247 -14.072) 20.812 6.577 ( -3.911 -6.417 -18.557) 20.021 6.627 ( 4.497 -2.098 -0.689) 5.010 6.716 ( 1.705 -0.630 -21.828) 21.903 6.764 ( -4.583 -1.442 -19.804) 20.379 6.861 ( 5.422 -3.754 -13.871) 15.359 6.980 ( -2.463 -7.959 -5.186) 9.813 6.992 ( -1.084 -1.019 -8.216) 8.350 7.048 ( -3.091 -2.456 -8.483) 9.357 7.118 ( -5.404 -13.537 -14.182) 20.337 7.207 ( 14.430 20.107 4.829) 25.216 7.559 ( 19.664 18.139 -19.239) 32.952 7.734 ( 2.866 10.838 3.957) 11.888 7.869 ( -5.225 4.343 -1.634) 6.988 7.982 ( -25.527 0.088 5.598) 26.134 8.165 ( -22.530 4.355 -5.070) 23.501 8.514 ( 15.591 -5.296 -0.649) 16.479 8.688 ( 7.937 -14.726 2.326) 16.890 8.826 ( -3.643 -2.134 -0.758) 4.290 8.927 ( -11.234 4.473 -2.058) 12.266 9.151 ( -1.779 6.349 11.105) 12.915 9.276 ( 2.244 -1.877 17.652) 17.893 9.473 ( 4.378 -12.904 -5.610) 14.736 9.548 ( -0.810 -1.778 -3.882) 4.346 9.618 ( 8.491 -7.669 5.732) 12.798 9.905 ( 2.861 -4.192 -4.680) 6.903 10.011 ( 2.406 3.189 7.995) 8.937 10.046 ( -9.313 -15.824 -1.758) 18.445 10.194 ( -2.181 8.353 11.115) 14.074 10.268 ( 1.934 7.281 12.230) 14.364 10.300 ( 0.551 5.945 3.908) 7.136 10.400 ( -2.310 0.902 -2.936) 3.843 10.551 ( -3.702 0.474 11.785) 12.362 10.655 ( 0.539 -7.526 14.950) 16.746 10.805 ( 0.382 -2.861 12.181) 12.518 10.858 ( -2.412 -5.261 6.246) 8.515 10.928 ( 0.858 0.228 13.795) 13.823 11.084 ( 4.973 4.503 -8.444) 10.785 11.135 ( 3.040 2.346 -9.241) 10.007 11.264 ( 2.430 -1.543 -0.976) 3.040 11.316 ( 0.725 1.486 1.612) 2.309 11.329 ( 0.734 1.008 -15.946) 15.995 11.440 ( -5.334 -1.446 -7.073) 8.977 11.477 ( -0.840 3.230 -2.661) 4.269 11.555 ( -7.718 -6.546 -8.493) 13.211 11.661 ( -5.432 -5.733 -12.405) 14.706 11.945 ( 2.548 -4.683 11.371) 12.559 12.244 ( -0.000 9.544 -3.997) 10.347 12.315 ( -6.089 7.628 0.771) 9.790 12.468 ( -2.328 2.414 -15.488) 15.847 12.649 ( 7.958 -3.276 -4.993) 9.950 12.665 ( 2.018 -6.685 -3.246) 7.701 12.840 ( -5.006 -5.398 16.401) 17.978 12.915 ( -5.246 -8.125 11.458) 14.994 13.192 ( -0.633 2.002 -14.796) 14.944 13.331 ( -6.783 -9.149 -23.219) 25.862 13.706 ( 1.748 -2.171 5.973) 6.592 13.788 ( 1.605 -10.371 0.948) 10.537 13.996 ( 7.444 14.637 4.599) 17.053 14.191 ( 7.100 11.063 -9.036) 15.951 14.363 ( -13.967 -1.430 3.099) 14.377 14.451 ( -4.831 1.319 -2.590) 5.638 14.720 ( -4.531 -4.356 -0.959) 6.357 14.753 ( 0.530 2.259 -5.431) 5.906 14.895 ( 3.716 -9.272 -0.616) 10.008 14.976 ( 4.362 -10.642 -4.670) 12.413 15.112 ( 8.399 11.302 -1.457) 14.156 15.195 ( 9.801 2.780 1.169) 10.254 15.349 ( -4.103 2.055 -1.647) 4.876 15.443 ( -5.021 -3.147 -6.448) 8.757 15.816 ( -1.010 1.269 1.167) 1.998 15.858 ( -0.123 -3.293 -0.002) 3.295 16.059 ( -1.544 5.118 7.136) 8.916 16.144 ( -1.429 3.187 4.512) 5.706 16.324 ( 1.249 1.499 -1.508) 2.466 16.444 ( 0.308 -2.719 -8.063) 8.515 17.139 ( -4.761 -1.276 8.055) 9.443 17.226 ( 0.905 -1.021 7.124) 7.253 17.281 ( -4.113 -2.232 1.971) 5.078 17.302 ( -0.569 -6.546 18.243) 19.390 17.488 ( 6.453 -6.708 -4.039) 10.147 17.565 ( -1.941 -6.629 -5.845) 9.049 17.801 ( 5.094 9.262 6.935) 12.642 17.972 ( -0.835 0.910 -1.376) 1.849 18.217 ( -10.625 2.378 7.960) 13.487 18.503 ( 0.375 -0.933 -8.345) 8.406 18.539 ( 1.494 0.348 2.851) 3.237 18.687 ( 5.190 -8.866 -5.964) 11.879 19.080 ( -6.700 12.731 3.740) 14.864 19.269 ( -6.449 7.320 -8.701) 13.072 19.705 ( 6.198 -12.637 -5.197) 15.004 19.750 ( 3.576 -15.877 -7.183) 17.789 20.235 ( -0.423 5.332 0.072) 5.349 20.275 ( -1.679 8.762 -2.277) 9.207 20.641 ( 3.055 -0.538 6.195) 6.928 20.744 ( 1.290 -0.878 -2.766) 3.176 20.949 ( -1.495 10.148 4.605) 11.244 20.991 ( -0.151 10.961 3.821) 11.609 21.580 ( 1.177 -8.872 -5.072) 10.287 21.629 ( 2.731 -4.495 -2.912) 6.012 22.008 ( 9.823 4.222 2.240) 10.924 22.171 ( 7.754 10.977 -7.478) 15.380 22.484 ( -13.094 -13.023 17.393) 25.368 22.795 ( -12.061 -13.922 -10.486) 21.195 23.516 ( 6.018 -0.680 2.913) 6.720 23.576 ( 3.864 -2.720 -0.053) 4.725 24.040 ( -4.243 16.924 9.651) 19.939 24.265 ( -3.919 15.251 -9.452) 18.365 24.421 ( 11.967 4.485 21.387) 24.914 24.698 ( -6.283 -7.617 24.849) 26.739 24.908 ( 12.030 6.855 -22.580) 26.487 25.239 ( -6.587 -8.062 -24.701) 26.805 26.509 ( 1.169 2.036 -4.050) 4.681 26.530 ( -0.817 -0.469 -4.469) 4.567 27.067 ( 0.034 1.949 0.816) 2.113 27.107 ( 0.280 2.275 -1.150) 2.565 27.200 ( 1.896 -1.998 0.567) 2.812 27.244 ( 1.814 -0.872 -1.673) 2.618 27.613 ( -4.032 9.085 13.874) 17.067 27.791 ( -2.323 4.736 -1.978) 5.634 27.854 ( 15.655 6.807 9.950) 19.759 27.996 ( 8.293 2.037 7.123) 11.120 28.494 ( -16.459 -21.326 -5.824) 27.561 28.514 ( -12.398 -15.367 -14.420) 24.450 29.854 ( -1.874 1.715 14.171) 14.397 29.870 ( 0.437 2.104 11.512) 11.711 29.932 ( -2.511 1.101 3.898) 4.766 30.092 ( 4.543 -2.817 -0.296) 5.353 30.150 ( -1.304 -4.532 -4.795) 6.725 30.401 ( 1.706 -1.982 -15.048) 15.274 30.563 ( -0.121 1.623 7.636) 7.807 30.734 ( -1.402 2.691 -2.985) 4.257 30.930 ( 6.024 9.329 25.707) 28.003 31.378 ( -6.578 -10.637 28.410) 31.041 31.526 ( 6.949 10.005 -25.545) 28.301 31.988 ( -8.280 -11.892 -25.825) 29.612 34.092 ( 0.608 0.929 0.331) 1.159 34.099 ( 0.655 0.991 -0.332) 1.234 35.340 ( -1.994 6.294 4.382) 7.924 35.437 ( -2.122 7.635 -4.313) 9.022 35.834 ( 4.476 -14.374 9.965) 18.055 35.999 ( 3.453 -15.740 -5.217) 16.938 36.374 ( -3.999 4.833 3.109) 7.001 36.435 ( -1.971 0.604 -2.040) 2.900 36.514 ( 1.021 8.149 14.319) 16.507 36.786 ( 2.588 -1.240 16.245) 16.497 36.997 ( 0.166 11.013 -27.172) 29.319 37.196 ( 4.168 0.985 -20.100) 20.552 ======================= Grid point 101 (21/21) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.837 ( -0.000 -0.000 21.940) 21.940 3.966 ( -0.085 -0.147 6.701) 6.703 3.966 ( 0.085 0.147 6.701) 6.703 4.136 ( -4.097 -7.097 -9.807) 12.780 4.136 ( 4.097 7.097 -9.807) 12.780 4.211 ( -0.000 -0.000 -8.837) 8.837 4.345 ( 0.000 0.000 17.284) 17.284 4.619 ( -0.000 -0.000 0.557) 0.557 4.761 ( -2.851 -4.938 35.651) 36.104 4.761 ( 2.851 4.938 35.651) 36.104 5.182 ( -2.538 -4.395 3.676) 6.267 5.182 ( 2.538 4.395 3.676) 6.267 5.256 ( -3.779 -6.545 3.179) 8.199 5.256 ( 3.779 6.545 3.179) 8.199 5.287 ( -0.000 -0.000 9.915) 9.915 5.524 ( -6.953 -12.043 17.570) 22.408 5.524 ( 6.953 12.043 17.570) 22.408 5.572 ( -4.445 -7.698 -7.736) 11.784 5.572 ( 4.445 7.698 -7.736) 11.784 5.598 ( 0.000 0.000 -7.362) 7.362 5.803 ( -6.188 -10.719 -5.107) 13.389 5.803 ( 6.188 10.719 -5.107) 13.389 6.066 ( -0.000 -0.000 21.455) 21.455 6.139 ( -4.527 -7.841 13.113) 15.935 6.139 ( 4.527 7.841 13.113) 15.935 6.238 ( -0.000 -0.000 -11.729) 11.729 6.439 ( -0.000 -0.000 -27.309) 27.309 6.569 ( 0.000 0.000 -21.885) 21.885 6.689 ( -0.000 -0.000 10.469) 10.469 6.725 ( -2.158 -3.737 -14.351) 14.986 6.725 ( 2.158 3.737 -14.351) 14.986 6.855 ( -2.446 -4.236 -22.930) 23.446 6.855 ( 2.446 4.236 -22.930) 23.446 6.944 ( -0.909 -1.575 -11.844) 11.983 6.944 ( 0.909 1.575 -11.844) 11.983 6.981 ( -0.000 -0.000 -11.872) 11.872 7.800 ( 0.000 0.000 19.415) 19.415 7.860 ( -0.000 -0.000 1.593) 1.593 7.870 ( -0.000 -0.000 0.519) 0.519 7.960 ( -11.267 -19.516 13.607) 26.324 7.960 ( 11.267 19.516 13.607) 26.324 8.176 ( 0.000 0.000 -14.447) 14.447 8.281 ( -7.958 -13.784 -15.150) 21.974 8.281 ( 7.958 13.784 -15.150) 21.974 8.952 ( -5.813 -10.069 9.684) 15.131 8.952 ( 5.813 10.069 9.684) 15.131 9.175 ( -6.967 -12.067 -8.640) 16.395 9.175 ( 6.967 12.067 -8.640) 16.395 9.275 ( -0.000 -0.000 40.734) 40.734 9.694 ( -4.254 -7.369 0.606) 8.530 9.694 ( 4.254 7.369 0.606) 8.530 9.769 ( -2.150 -3.723 -5.180) 6.732 9.769 ( 2.150 3.723 -5.180) 6.732 10.046 ( -0.000 -0.000 -27.097) 27.097 10.276 ( -0.000 -0.000 7.818) 7.818 10.386 ( -0.414 -0.716 22.425) 22.440 10.386 ( 0.414 0.716 22.425) 22.440 10.437 ( -0.000 -0.000 -6.830) 6.830 10.492 ( -1.025 -1.775 10.503) 10.701 10.492 ( 1.025 1.775 10.503) 10.701 10.807 ( -0.559 -0.968 18.532) 18.566 10.807 ( 0.559 0.968 18.532) 18.566 10.942 ( -0.000 -0.000 11.976) 11.976 11.185 ( 0.000 0.000 -10.091) 10.091 11.206 ( -1.139 -1.973 -15.355) 15.523 11.206 ( 1.139 1.973 -15.355) 15.523 11.346 ( -2.414 -4.181 -2.811) 5.586 11.346 ( 2.414 4.181 -2.811) 5.586 11.354 ( -0.000 -0.000 5.714) 5.714 11.515 ( -0.000 -0.000 -9.028) 9.028 11.546 ( -0.238 -0.412 -16.440) 16.447 11.546 ( 0.238 0.412 -16.440) 16.447 11.908 ( -0.000 -0.000 20.695) 20.695 12.454 ( -0.081 -0.140 1.435) 1.444 12.454 ( 0.081 0.140 1.435) 1.444 12.472 ( -0.000 -0.000 -27.312) 27.312 12.540 ( -0.263 -0.456 -4.372) 4.404 12.540 ( 0.263 0.456 -4.372) 4.404 12.793 ( -1.085 -1.879 16.425) 16.567 12.793 ( 1.085 1.879 16.425) 16.567 13.221 ( -0.713 -1.235 -22.813) 22.857 13.221 ( 0.713 1.235 -22.813) 22.857 13.656 ( -0.000 -0.000 7.805) 7.805 13.674 ( -0.000 -0.000 4.618) 4.618 14.278 ( -4.327 -7.495 8.075) 11.836 14.278 ( 4.327 7.495 8.075) 11.836 14.460 ( -3.608 -6.248 -8.343) 11.030 14.460 ( 3.608 6.248 -8.343) 11.030 14.628 ( -0.000 -0.000 6.969) 6.969 14.686 ( 0.000 0.000 -6.085) 6.085 14.743 ( -0.000 -0.000 -8.052) 8.052 14.787 ( -0.000 -0.000 -8.389) 8.389 15.257 ( -0.102 -0.177 5.302) 5.306 15.257 ( 0.102 0.177 5.302) 5.306 15.415 ( -0.582 -1.008 -8.631) 8.709 15.415 ( 0.582 1.008 -8.631) 8.709 15.803 ( 0.000 0.000 1.864) 1.864 15.823 ( -0.000 -0.000 -1.162) 1.162 16.152 ( -1.277 -2.212 10.495) 10.801 16.152 ( 1.277 2.212 10.495) 10.801 16.372 ( -1.652 -2.861 -7.899) 8.562 16.372 ( 1.652 2.861 -7.899) 8.562 17.149 ( -1.487 -2.576 13.525) 13.848 17.149 ( 1.487 2.576 13.525) 13.848 17.261 ( -0.000 -0.000 8.062) 8.062 17.324 ( -2.611 -4.523 -2.435) 5.763 17.324 ( 2.611 4.523 -2.435) 5.763 17.500 ( -0.000 -0.000 -12.199) 12.199 17.938 ( -0.000 -0.000 6.222) 6.222 17.986 ( -0.000 -0.000 2.717) 2.717 18.380 ( -6.238 -10.804 7.586) 14.600 18.380 ( 6.238 10.804 7.586) 14.600 18.543 ( -0.329 -0.569 -3.135) 3.203 18.543 ( 0.329 0.569 -3.135) 3.203 19.354 ( -4.541 -7.866 -2.090) 9.320 19.354 ( 4.541 7.866 -2.090) 9.320 19.508 ( -1.376 -2.382 -11.955) 12.267 19.508 ( 1.376 2.382 -11.955) 12.267 20.274 ( -0.000 -0.000 4.186) 4.186 20.372 ( -0.000 -0.000 -3.850) 3.850 20.633 ( -0.000 -0.000 6.020) 6.020 20.736 ( -0.000 -0.000 -3.062) 3.062 21.133 ( -1.563 -2.708 12.214) 12.608 21.133 ( 1.563 2.708 12.214) 12.608 21.468 ( -2.089 -3.619 -17.161) 17.662 21.468 ( 2.089 3.619 -17.161) 17.662 22.204 ( -6.037 -10.456 15.307) 19.496 22.204 ( 6.037 10.456 15.307) 19.496 22.478 ( -7.751 -13.425 -9.613) 18.240 22.478 ( 7.751 13.425 -9.613) 18.240 23.493 ( -0.000 -0.000 3.461) 3.461 23.548 ( -0.000 -0.000 0.178) 0.178 24.289 ( -0.000 -0.000 6.716) 6.716 24.474 ( -0.000 -0.000 -9.297) 9.297 24.516 ( -3.620 -6.270 25.054) 26.079 24.516 ( 3.620 6.270 25.054) 26.079 25.053 ( -4.152 -7.191 -24.206) 25.590 25.053 ( 4.152 7.191 -24.206) 25.590 26.527 ( -0.000 -0.000 -3.881) 3.881 26.532 ( -0.000 -0.000 -6.286) 6.286 27.116 ( -1.153 -1.996 2.653) 3.514 27.116 ( 1.153 1.996 2.653) 3.514 27.196 ( -1.355 -2.346 -3.678) 4.568 27.196 ( 1.355 2.346 -3.678) 4.568 27.745 ( -0.000 -0.000 23.716) 23.716 27.922 ( -2.504 -4.337 12.177) 13.167 27.922 ( 2.504 4.337 12.177) 13.167 28.096 ( -7.138 -12.363 -4.613) 15.003 28.096 ( 7.138 12.363 -4.613) 15.003 28.336 ( -0.000 -0.000 -28.428) 28.428 29.876 ( -0.000 -0.000 24.862) 24.862 29.931 ( -0.869 -1.505 6.645) 6.868 29.931 ( 0.869 1.505 6.645) 6.868 30.068 ( -0.889 -1.539 -5.498) 5.778 30.068 ( 0.889 1.539 -5.498) 5.778 30.375 ( -0.000 -0.000 -16.379) 16.379 30.580 ( -0.000 -0.000 6.332) 6.332 30.760 ( 0.000 0.000 -6.054) 6.054 31.152 ( -5.539 -9.593 27.543) 29.687 31.152 ( 5.539 9.593 27.543) 29.687 31.747 ( -5.555 -9.621 -25.540) 27.851 31.747 ( 5.555 9.621 -25.540) 27.851 34.102 ( -0.000 -0.000 0.360) 0.360 34.110 ( -0.000 -0.000 -0.362) 0.362 35.540 ( -6.186 -10.715 6.566) 14.007 35.540 ( 6.186 10.715 6.566) 14.007 35.674 ( -7.095 -12.288 -5.527) 15.228 35.674 ( 7.095 12.288 -5.527) 15.228 36.397 ( -0.000 -0.000 1.915) 1.915 36.443 ( -0.000 -0.000 -2.168) 2.168 36.701 ( -3.531 -6.116 17.891) 19.234 36.701 ( 3.531 6.116 17.891) 19.234 37.162 ( -2.287 -3.961 -23.462) 23.904 37.162 ( 2.287 3.961 -23.462) 23.904 =================== 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 3/31320 10.0 5861.488 5861.488 6201.916 0.000 -0.000 0.000 3/31320 20.0 6076.362 6076.362 5628.385 0.000 -0.000 0.000 3/31320 30.0 1588.095 1588.095 1743.241 0.000 0.000 0.000 3/31320 40.0 646.626 646.626 821.727 0.000 0.000 0.000 3/31320 50.0 339.695 339.695 464.021 -0.000 0.000 0.000 3/31320 60.0 209.523 209.523 298.279 -0.000 0.000 0.000 3/31320 70.0 143.752 143.752 210.108 -0.000 0.000 0.000 3/31320 80.0 106.127 106.127 157.904 -0.000 0.000 0.000 3/31320 90.0 82.547 82.547 124.371 -0.000 0.000 0.000 3/31320 100.0 66.716 66.716 101.444 -0.000 0.000 0.000 3/31320 110.0 55.510 55.510 84.992 -0.000 0.000 0.000 3/31320 120.0 47.242 47.242 72.725 -0.000 0.000 0.000 3/31320 130.0 40.939 40.939 63.295 -0.000 0.000 0.000 3/31320 140.0 36.002 36.002 55.861 -0.000 0.000 0.000 3/31320 150.0 32.049 32.049 49.877 -0.000 0.000 0.000 3/31320 160.0 28.825 28.825 44.975 -0.000 0.000 0.000 3/31320 170.0 26.154 26.154 40.898 -0.000 0.000 0.000 3/31320 180.0 23.910 23.910 37.463 -0.000 0.000 0.000 3/31320 190.0 22.003 22.003 34.535 -0.000 0.000 0.000 3/31320 200.0 20.365 20.365 32.014 -0.000 0.000 0.000 3/31320 210.0 18.945 18.945 29.825 -0.000 0.000 0.000 3/31320 220.0 17.704 17.704 27.909 -0.000 0.000 0.000 3/31320 230.0 16.611 16.611 26.219 -0.000 0.000 0.000 3/31320 240.0 15.643 15.643 24.719 -0.000 0.000 0.000 3/31320 250.0 14.779 14.779 23.380 -0.000 0.000 0.000 3/31320 260.0 14.005 14.005 22.178 -0.000 0.000 0.000 3/31320 270.0 13.307 13.307 21.094 -0.000 0.000 0.000 3/31320 280.0 12.675 12.675 20.111 -0.000 0.000 0.000 3/31320 290.0 12.100 12.100 19.217 -0.000 0.000 0.000 3/31320 300.0 11.575 11.575 18.400 -0.000 0.000 0.000 3/31320 310.0 11.094 11.094 17.651 -0.000 0.000 0.000 3/31320 320.0 10.651 10.651 16.962 -0.000 0.000 0.000 3/31320 330.0 10.243 10.243 16.326 -0.000 0.000 0.000 3/31320 340.0 9.866 9.866 15.737 -0.000 0.000 0.000 3/31320 350.0 9.515 9.515 15.191 -0.000 0.000 0.000 3/31320 360.0 9.190 9.190 14.682 0.000 0.000 0.000 3/31320 370.0 8.886 8.886 14.208 0.000 0.000 0.000 3/31320 380.0 8.602 8.602 13.764 0.000 0.000 0.000 3/31320 390.0 8.336 8.336 13.348 0.000 0.000 0.000 3/31320 400.0 8.086 8.086 12.958 0.000 0.000 0.000 3/31320 410.0 7.851 7.851 12.590 0.000 0.000 0.000 3/31320 420.0 7.630 7.630 12.244 0.000 0.000 0.000 3/31320 430.0 7.421 7.421 11.917 0.000 0.000 0.000 3/31320 440.0 7.224 7.224 11.608 0.000 0.000 0.000 3/31320 450.0 7.037 7.037 11.315 0.000 0.000 0.000 3/31320 460.0 6.860 6.860 11.037 0.000 0.000 0.000 3/31320 470.0 6.692 6.692 10.773 0.000 0.000 0.000 3/31320 480.0 6.532 6.532 10.521 0.000 0.000 0.000 3/31320 490.0 6.380 6.380 10.282 0.000 0.000 0.000 3/31320 500.0 6.234 6.234 10.054 0.000 0.000 0.000 3/31320 510.0 6.096 6.096 9.836 0.000 0.000 0.000 3/31320 520.0 5.964 5.964 9.627 0.000 0.000 0.000 3/31320 530.0 5.837 5.837 9.428 0.000 0.000 0.000 3/31320 540.0 5.716 5.716 9.237 0.000 0.000 0.000 3/31320 550.0 5.600 5.600 9.054 0.000 0.000 0.000 3/31320 560.0 5.489 5.489 8.878 0.000 0.000 0.000 3/31320 570.0 5.382 5.382 8.710 0.000 0.000 0.000 3/31320 580.0 5.280 5.280 8.547 0.000 0.000 0.000 3/31320 590.0 5.181 5.181 8.391 0.000 0.000 0.000 3/31320 600.0 5.086 5.086 8.241 0.000 0.000 0.000 3/31320 610.0 4.995 4.995 8.096 0.000 0.000 0.000 3/31320 620.0 4.907 4.907 7.957 0.000 0.000 0.000 3/31320 630.0 4.822 4.822 7.822 0.000 0.000 0.000 3/31320 640.0 4.740 4.740 7.692 0.000 0.000 0.000 3/31320 650.0 4.660 4.660 7.566 0.000 0.000 0.000 3/31320 660.0 4.584 4.584 7.444 0.000 0.000 0.000 3/31320 670.0 4.510 4.510 7.327 0.000 0.000 0.000 3/31320 680.0 4.438 4.438 7.213 0.000 0.000 0.000 3/31320 690.0 4.369 4.369 7.103 0.000 0.000 0.000 3/31320 700.0 4.302 4.302 6.996 0.000 0.000 0.000 3/31320 710.0 4.237 4.237 6.892 0.000 0.000 0.000 3/31320 720.0 4.174 4.174 6.792 0.000 0.000 0.000 3/31320 730.0 4.113 4.113 6.694 0.000 0.000 0.000 3/31320 740.0 4.054 4.054 6.599 0.000 0.000 0.000 3/31320 750.0 3.996 3.996 6.507 0.000 0.000 0.000 3/31320 760.0 3.940 3.940 6.418 0.000 0.000 0.000 3/31320 770.0 3.886 3.886 6.331 0.000 0.000 0.000 3/31320 780.0 3.833 3.833 6.247 0.000 0.000 0.000 3/31320 790.0 3.782 3.782 6.164 0.000 0.000 0.000 3/31320 800.0 3.732 3.732 6.084 0.000 0.000 0.000 3/31320 810.0 3.683 3.683 6.006 0.000 0.000 0.000 3/31320 820.0 3.635 3.635 5.930 0.000 0.000 0.000 3/31320 830.0 3.589 3.589 5.856 0.000 0.000 0.000 3/31320 840.0 3.544 3.544 5.784 0.000 0.000 0.000 3/31320 850.0 3.500 3.500 5.714 0.000 0.000 0.000 3/31320 860.0 3.458 3.458 5.645 0.000 0.000 0.000 3/31320 870.0 3.416 3.416 5.578 0.000 0.000 0.000 3/31320 880.0 3.375 3.375 5.513 0.000 0.000 0.000 3/31320 890.0 3.336 3.336 5.449 0.000 0.000 0.000 3/31320 900.0 3.297 3.297 5.386 0.000 0.000 0.000 3/31320 910.0 3.259 3.259 5.326 0.000 0.000 0.000 3/31320 920.0 3.222 3.222 5.266 0.000 0.000 0.000 3/31320 930.0 3.186 3.186 5.208 0.000 0.000 0.000 3/31320 940.0 3.151 3.151 5.151 0.000 0.000 0.000 3/31320 950.0 3.116 3.116 5.095 0.000 0.000 0.000 3/31320 960.0 3.082 3.082 5.041 0.000 0.000 0.000 3/31320 970.0 3.049 3.049 4.987 0.000 0.000 0.000 3/31320 980.0 3.017 3.017 4.935 0.000 0.000 0.000 3/31320 990.0 2.985 2.985 4.884 0.000 0.000 0.000 3/31320 1000.0 2.954 2.954 4.834 0.000 0.000 0.000 3/31320 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:16:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|