----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 16:48:19]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.344628112998244 0.000000000000000 0.000000000000000 b -5.172314056499122 8.958710738559159 0.000000000000000 c 0.000000000000000 0.000000000000000 7.659087820000000 Atomic positions (fractional): *1 Ba 0.66666666666667 0.33333333333333 0.50145194040136 137.327 *2 Ba 0.01444159143590 0.26582404647469 0.25000000000000 137.327 3 Ba 0.26582404647469 0.25138245503879 0.75000000000000 137.327 4 Ba 0.73417595352531 0.74861754496121 0.25000000000000 137.327 5 Ba 0.33333333333333 0.66666666666667 0.00145194040136 137.327 6 Ba 0.98555840856410 0.73417595352531 0.75000000000000 137.327 7 Ba 0.74861754496121 0.01444159143590 0.75000000000000 137.327 8 Ba 0.25138245503879 0.98555840856410 0.25000000000000 137.327 9 Ba 0.33333333333333 0.66666666666667 0.49854805959864 137.327 10 Ba 0.66666666666667 0.33333333333333 0.99854805959864 137.327 *11 P 0.63066783098943 0.03900524197397 0.25000000000000 30.974 12 P 0.36933216901057 0.96099475802603 0.75000000000000 30.974 13 P 0.59166258901546 0.63066783098943 0.75000000000000 30.974 14 P 0.03900524197397 0.40833741098454 0.75000000000000 30.974 15 P 0.96099475802603 0.59166258901546 0.25000000000000 30.974 16 P 0.40833741098454 0.36933216901057 0.25000000000000 30.974 *17 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 18 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 *19 O 0.35884091037521 0.26855315158573 0.08500290319113 15.999 *20 O 0.65638486499554 0.52335401593267 0.75000000000000 15.999 21 O 0.34361513500446 0.47664598406733 0.25000000000000 15.999 *22 O 0.58256679746261 0.46112958843552 0.25000000000000 15.999 23 O 0.73144684841427 0.09028775878948 0.41499709680887 15.999 24 O 0.35884091037521 0.26855315158573 0.41499709680887 15.999 25 O 0.53887041156448 0.12143720902709 0.25000000000000 15.999 26 O 0.26855315158573 0.90971224121052 0.91499709680887 15.999 27 O 0.52335401593267 0.86696915093713 0.25000000000000 15.999 28 O 0.09028775878948 0.35884091037521 0.58500290319113 15.999 29 O 0.26855315158573 0.90971224121052 0.58500290319113 15.999 30 O 0.13303084906287 0.65638486499554 0.25000000000000 15.999 31 O 0.90971224121052 0.64115908962479 0.41499709680887 15.999 32 O 0.87856279097291 0.41743320253739 0.25000000000000 15.999 33 O 0.12143720902709 0.58256679746261 0.75000000000000 15.999 34 O 0.64115908962479 0.73144684841427 0.91499709680887 15.999 35 O 0.41743320253739 0.53887041156448 0.75000000000000 15.999 36 O 0.09028775878948 0.35884091037521 0.91499709680887 15.999 37 O 0.46112958843552 0.87856279097291 0.75000000000000 15.999 38 O 0.64115908962479 0.73144684841427 0.58500290319113 15.999 39 O 0.86696915093713 0.34361513500446 0.75000000000000 15.999 40 O 0.73144684841427 0.09028775878948 0.08500290319113 15.999 41 O 0.47664598406733 0.13303084906287 0.75000000000000 15.999 42 O 0.90971224121052 0.64115908962479 0.08500290319113 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.344628112998244 0.000000000000000 0.000000000000000 b -5.172314056499122 8.958710738559159 0.000000000000000 c 0.000000000000000 0.000000000000000 7.659087820000000 Atomic positions (fractional): *1 Ba 0.66666666666667 0.33333333333333 0.50145194040136 137.327 > 1 *2 Ba 0.01444159143590 0.26582404647469 0.25000000000000 137.327 > 2 3 Ba 0.26582404647469 0.25138245503879 0.75000000000000 137.327 > 3 4 Ba 0.73417595352531 0.74861754496121 0.25000000000000 137.327 > 4 5 Ba 0.33333333333333 0.66666666666667 0.00145194040136 137.327 > 5 6 Ba 0.98555840856410 0.73417595352531 0.75000000000000 137.327 > 6 7 Ba 0.74861754496121 0.01444159143590 0.75000000000000 137.327 > 7 8 Ba 0.25138245503879 0.98555840856410 0.25000000000000 137.327 > 8 9 Ba 0.33333333333333 0.66666666666667 0.49854805959864 137.327 > 9 10 Ba 0.66666666666667 0.33333333333333 0.99854805959864 137.327 > 10 *11 P 0.63066783098943 0.03900524197397 0.25000000000000 30.974 > 11 12 P 0.36933216901057 0.96099475802603 0.75000000000000 30.974 > 12 13 P 0.59166258901546 0.63066783098943 0.75000000000000 30.974 > 13 14 P 0.03900524197397 0.40833741098454 0.75000000000000 30.974 > 14 15 P 0.96099475802603 0.59166258901546 0.25000000000000 30.974 > 15 16 P 0.40833741098454 0.36933216901057 0.25000000000000 30.974 > 16 *17 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 17 18 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 18 *19 O 0.35884091037521 0.26855315158573 0.08500290319113 15.999 > 19 *20 O 0.65638486499554 0.52335401593267 0.75000000000000 15.999 > 20 21 O 0.34361513500446 0.47664598406733 0.25000000000000 15.999 > 21 *22 O 0.58256679746261 0.46112958843552 0.25000000000000 15.999 > 22 23 O 0.73144684841427 0.09028775878948 0.41499709680887 15.999 > 23 24 O 0.35884091037521 0.26855315158573 0.41499709680887 15.999 > 24 25 O 0.53887041156448 0.12143720902709 0.25000000000000 15.999 > 25 26 O 0.26855315158573 0.90971224121052 0.91499709680887 15.999 > 26 27 O 0.52335401593267 0.86696915093713 0.25000000000000 15.999 > 27 28 O 0.09028775878948 0.35884091037521 0.58500290319113 15.999 > 28 29 O 0.26855315158573 0.90971224121052 0.58500290319113 15.999 > 29 30 O 0.13303084906287 0.65638486499554 0.25000000000000 15.999 > 30 31 O 0.90971224121052 0.64115908962479 0.41499709680887 15.999 > 31 32 O 0.87856279097291 0.41743320253739 0.25000000000000 15.999 > 32 33 O 0.12143720902709 0.58256679746261 0.75000000000000 15.999 > 33 34 O 0.64115908962479 0.73144684841427 0.91499709680887 15.999 > 34 35 O 0.41743320253739 0.53887041156448 0.75000000000000 15.999 > 35 36 O 0.09028775878948 0.35884091037521 0.91499709680887 15.999 > 36 37 O 0.46112958843552 0.87856279097291 0.75000000000000 15.999 > 37 38 O 0.64115908962479 0.73144684841427 0.58500290319113 15.999 > 38 39 O 0.86696915093713 0.34361513500446 0.75000000000000 15.999 > 39 40 O 0.73144684841427 0.09028775878948 0.08500290319113 15.999 > 40 41 O 0.47664598406733 0.13303084906287 0.75000000000000 15.999 > 41 42 O 0.90971224121052 0.64115908962479 0.08500290319113 15.999 > 42 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.344628112998244 0.000000000000000 0.000000000000000 b -5.172314056499122 8.958710738559159 0.000000000000000 c 0.000000000000000 0.000000000000000 15.318175640000000 Atomic positions (fractional): *1 Ba 0.66666666666667 0.33333333333333 0.25072597020068 137.327 > 1 2 Ba 0.66666666666667 0.33333333333333 0.75072597020068 137.327 > 1 *3 Ba 0.01444159143590 0.26582404647469 0.12500000000000 137.327 > 2 4 Ba 0.01444159143590 0.26582404647469 0.62500000000000 137.327 > 2 5 Ba 0.26582404647469 0.25138245503879 0.37500000000000 137.327 > 3 6 Ba 0.26582404647469 0.25138245503879 0.87500000000000 137.327 > 3 7 Ba 0.73417595352531 0.74861754496121 0.12500000000000 137.327 > 4 8 Ba 0.73417595352531 0.74861754496121 0.62500000000000 137.327 > 4 9 Ba 0.33333333333333 0.66666666666667 0.00072597020068 137.327 > 5 10 Ba 0.33333333333333 0.66666666666667 0.50072597020068 137.327 > 5 11 Ba 0.98555840856410 0.73417595352531 0.37500000000000 137.327 > 6 12 Ba 0.98555840856410 0.73417595352531 0.87500000000000 137.327 > 6 13 Ba 0.74861754496121 0.01444159143590 0.37500000000000 137.327 > 7 14 Ba 0.74861754496121 0.01444159143590 0.87500000000000 137.327 > 7 15 Ba 0.25138245503879 0.98555840856410 0.12500000000000 137.327 > 8 16 Ba 0.25138245503879 0.98555840856410 0.62500000000000 137.327 > 8 17 Ba 0.33333333333333 0.66666666666667 0.24927402979932 137.327 > 9 18 Ba 0.33333333333333 0.66666666666667 0.74927402979932 137.327 > 9 19 Ba 0.66666666666667 0.33333333333333 0.49927402979932 137.327 > 10 20 Ba 0.66666666666667 0.33333333333333 0.99927402979932 137.327 > 10 *21 P 0.63066783098943 0.03900524197397 0.12500000000000 30.974 > 11 22 P 0.63066783098943 0.03900524197397 0.62500000000000 30.974 > 11 23 P 0.36933216901057 0.96099475802603 0.37500000000000 30.974 > 12 24 P 0.36933216901057 0.96099475802603 0.87500000000000 30.974 > 12 25 P 0.59166258901546 0.63066783098943 0.37500000000000 30.974 > 13 26 P 0.59166258901546 0.63066783098943 0.87500000000000 30.974 > 13 27 P 0.03900524197397 0.40833741098454 0.37500000000000 30.974 > 14 28 P 0.03900524197397 0.40833741098454 0.87500000000000 30.974 > 14 29 P 0.96099475802603 0.59166258901546 0.12500000000000 30.974 > 15 30 P 0.96099475802603 0.59166258901546 0.62500000000000 30.974 > 15 31 P 0.40833741098454 0.36933216901057 0.12500000000000 30.974 > 16 32 P 0.40833741098454 0.36933216901057 0.62500000000000 30.974 > 16 *33 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 17 34 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 17 35 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 18 36 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 18 *37 O 0.35884091037521 0.26855315158573 0.04250145159557 15.999 > 19 38 O 0.35884091037521 0.26855315158573 0.54250145159557 15.999 > 19 *39 O 0.65638486499554 0.52335401593267 0.37500000000000 15.999 > 20 40 O 0.65638486499554 0.52335401593267 0.87500000000000 15.999 > 20 41 O 0.34361513500446 0.47664598406733 0.12500000000000 15.999 > 21 42 O 0.34361513500446 0.47664598406733 0.62500000000000 15.999 > 21 *43 O 0.58256679746261 0.46112958843552 0.12500000000000 15.999 > 22 44 O 0.58256679746261 0.46112958843552 0.62500000000000 15.999 > 22 45 O 0.73144684841427 0.09028775878948 0.20749854840443 15.999 > 23 46 O 0.73144684841427 0.09028775878948 0.70749854840443 15.999 > 23 47 O 0.35884091037521 0.26855315158573 0.20749854840443 15.999 > 24 48 O 0.35884091037521 0.26855315158573 0.70749854840443 15.999 > 24 49 O 0.53887041156448 0.12143720902709 0.12500000000000 15.999 > 25 50 O 0.53887041156448 0.12143720902709 0.62500000000000 15.999 > 25 51 O 0.26855315158573 0.90971224121052 0.45749854840443 15.999 > 26 52 O 0.26855315158573 0.90971224121052 0.95749854840443 15.999 > 26 53 O 0.52335401593267 0.86696915093713 0.12500000000000 15.999 > 27 54 O 0.52335401593267 0.86696915093713 0.62500000000000 15.999 > 27 55 O 0.09028775878948 0.35884091037521 0.29250145159557 15.999 > 28 56 O 0.09028775878948 0.35884091037521 0.79250145159557 15.999 > 28 57 O 0.26855315158573 0.90971224121052 0.29250145159557 15.999 > 29 58 O 0.26855315158573 0.90971224121052 0.79250145159557 15.999 > 29 59 O 0.13303084906287 0.65638486499554 0.12500000000000 15.999 > 30 60 O 0.13303084906287 0.65638486499554 0.62500000000000 15.999 > 30 61 O 0.90971224121052 0.64115908962479 0.20749854840443 15.999 > 31 62 O 0.90971224121052 0.64115908962479 0.70749854840443 15.999 > 31 63 O 0.87856279097291 0.41743320253739 0.12500000000000 15.999 > 32 64 O 0.87856279097291 0.41743320253739 0.62500000000000 15.999 > 32 65 O 0.12143720902709 0.58256679746261 0.37500000000000 15.999 > 33 66 O 0.12143720902709 0.58256679746261 0.87500000000000 15.999 > 33 67 O 0.64115908962479 0.73144684841427 0.45749854840443 15.999 > 34 68 O 0.64115908962479 0.73144684841427 0.95749854840443 15.999 > 34 69 O 0.41743320253739 0.53887041156448 0.37500000000000 15.999 > 35 70 O 0.41743320253739 0.53887041156448 0.87500000000000 15.999 > 35 71 O 0.09028775878948 0.35884091037521 0.45749854840443 15.999 > 36 72 O 0.09028775878948 0.35884091037521 0.95749854840443 15.999 > 36 73 O 0.46112958843552 0.87856279097291 0.37500000000000 15.999 > 37 74 O 0.46112958843552 0.87856279097291 0.87500000000000 15.999 > 37 75 O 0.64115908962479 0.73144684841427 0.29250145159557 15.999 > 38 76 O 0.64115908962479 0.73144684841427 0.79250145159557 15.999 > 38 77 O 0.86696915093713 0.34361513500446 0.37500000000000 15.999 > 39 78 O 0.86696915093713 0.34361513500446 0.87500000000000 15.999 > 39 79 O 0.73144684841427 0.09028775878948 0.04250145159557 15.999 > 40 80 O 0.73144684841427 0.09028775878948 0.54250145159557 15.999 > 40 81 O 0.47664598406733 0.13303084906287 0.37500000000000 15.999 > 41 82 O 0.47664598406733 0.13303084906287 0.87500000000000 15.999 > 41 83 O 0.90971224121052 0.64115908962479 0.04250145159557 15.999 > 42 84 O 0.90971224121052 0.64115908962479 0.54250145159557 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2160850 0.0000034 0.0000000 -0.0000034 3.2160850 0.0000000 0.0000000 0.0000000 3.2283587 -------------------------- Born effective charges -------------------------- 1 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 2 Ba 2.7737466 -0.0799435 0.0000000 -0.1045296 2.5759827 0.0000000 0.0000000 -0.0000000 2.8251232 3 Ba 2.5455445 -0.0272230 0.0000000 -0.0518091 2.8041848 0.0000000 0.0000000 -0.0000000 2.8251232 4 Ba 2.5455445 -0.0272230 0.0000000 -0.0518091 2.8041848 0.0000000 0.0000000 -0.0000000 2.8251232 5 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 6 Ba 2.7737466 -0.0799435 0.0000000 -0.1045296 2.5759827 0.0000000 0.0000000 -0.0000000 2.8251232 7 Ba 2.7053028 0.1440456 0.0000000 0.1194595 2.6444264 0.0000000 0.0000000 -0.0000000 2.8251232 8 Ba 2.7053028 0.1440456 0.0000000 0.1194595 2.6444264 0.0000000 0.0000000 -0.0000000 2.8251232 9 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 10 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 11 P 3.2879767 0.0312346 0.0000000 -0.0814535 3.5793938 0.0000000 0.0000000 -0.0000000 3.0958294 12 P 3.2879767 0.0312346 0.0000000 -0.0814535 3.5793938 0.0000000 0.0000000 -0.0000000 3.0958294 13 P 3.5282849 -0.0572885 0.0000000 -0.1699767 3.3390856 0.0000000 0.0000000 -0.0000000 3.0958294 14 P 3.4847941 0.1950861 0.0000000 0.0823979 3.3825764 0.0000000 0.0000000 -0.0000000 3.0958294 15 P 3.4847941 0.1950861 0.0000000 0.0823979 3.3825764 0.0000000 0.0000000 -0.0000000 3.0958294 16 P 3.5282849 -0.0572885 0.0000000 -0.1699767 3.3390856 0.0000000 0.0000000 -0.0000000 3.0958294 17 Br -1.0760198 0.0328767 0.0000000 -0.0328767 -1.0760198 0.0000000 0.0000000 -0.0000000 -1.4759690 18 Br -1.0760198 0.0328767 0.0000000 -0.0328767 -1.0760198 0.0000000 0.0000000 -0.0000000 -1.4759690 19 O -1.4460811 -0.0980074 -0.1050594 -0.0687472 -1.7619129 -0.4893335 -0.0796632 -0.4321353 -2.2683785 20 O -2.2340298 0.7097367 0.0000000 0.6958867 -2.0140611 0.0000000 0.0000000 -0.0000000 -1.3849838 21 O -2.2340298 0.7097367 0.0000000 0.6958867 -2.0140611 0.0000000 0.0000000 -0.0000000 -1.3849838 22 O -2.2908078 -0.4731634 0.0000000 -0.4116380 -2.0732242 0.0000000 0.0000000 -0.0000000 -1.3507426 23 O -1.7551618 -0.1097006 -0.4763050 -0.0804404 -1.4528322 -0.1536826 -0.4140717 -0.1470773 -2.2683785 24 O -1.4460811 -0.0980074 0.1050594 -0.0687472 -1.7619129 0.4893335 0.0796632 0.4321353 -2.2683785 25 O -2.5107503 0.2846541 0.0000000 0.3461795 -1.8532816 0.0000000 0.0000000 -0.0000000 -1.3507426 26 O -1.7551618 -0.1097006 0.4763050 -0.0804404 -1.4528322 0.1536826 0.4140717 0.1470773 -2.2683785 27 O -1.4604005 -0.2492316 0.0000000 -0.2630816 -2.7876904 0.0000000 0.0000000 -0.0000000 -1.3849838 28 O -1.6107481 0.1638177 0.3712455 0.1930779 -1.5972459 -0.3356509 0.3344085 -0.2850580 -2.2683785 29 O -1.7551618 -0.1097006 -0.4763050 -0.0804404 -1.4528322 -0.1536826 -0.4140717 -0.1470773 -2.2683785 30 O -2.6777061 -0.4397301 0.0000000 -0.4535801 -1.5703849 0.0000000 0.0000000 -0.0000000 -1.3849838 31 O -1.6107481 0.1638177 0.3712455 0.1930779 -1.5972459 -0.3356509 0.3344085 -0.2850580 -2.2683785 32 O -1.7444898 0.0962212 0.0000000 0.1577466 -2.6195421 0.0000000 0.0000000 -0.0000000 -1.3507426 33 O -1.7444898 0.0962212 0.0000000 0.1577466 -2.6195421 0.0000000 0.0000000 -0.0000000 -1.3507426 34 O -1.4460811 -0.0980074 -0.1050594 -0.0687472 -1.7619129 -0.4893335 -0.0796632 -0.4321353 -2.2683785 35 O -2.2908078 -0.4731634 0.0000000 -0.4116380 -2.0732242 0.0000000 0.0000000 -0.0000000 -1.3507426 36 O -1.6107481 0.1638177 -0.3712455 0.1930779 -1.5972459 0.3356509 -0.3344085 0.2850580 -2.2683785 37 O -2.5107503 0.2846541 0.0000000 0.3461795 -1.8532816 0.0000000 0.0000000 -0.0000000 -1.3507426 38 O -1.4460811 -0.0980074 0.1050594 -0.0687472 -1.7619129 0.4893335 0.0796632 0.4321353 -2.2683785 39 O -2.6777061 -0.4397301 0.0000000 -0.4535801 -1.5703849 0.0000000 0.0000000 -0.0000000 -1.3849838 40 O -1.7551618 -0.1097006 0.4763050 -0.0804404 -1.4528322 0.1536826 0.4140717 0.1470773 -2.2683785 41 O -1.4604005 -0.2492316 0.0000000 -0.2630816 -2.7876904 0.0000000 0.0000000 -0.0000000 -1.3849838 42 O -1.6107481 0.1638177 -0.3712455 0.1930779 -1.5972459 0.3356509 -0.3344085 0.2850580 -2.2683785 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1380 Number of blocks in projector: 644 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: 709 Use submatrix version of eigh solver. (1) Block: 500 / 709 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 709 / 709 (1) 198 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 191 Use standard eigh solver. Tree of FC basis block matrices: - (1380, 1346), data: False |-- (191, 184), data: True |-- (480, 476), data: True |-- (709, 686), data: False |-- (709, 11), data: (709, 34) @ (34, 11) |-- (209, 198), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 1.288 Solver_block: 200 / 480 - Time: 1.295 Solver_block: 300 / 480 - Time: 1.288 Solver_block: 400 / 480 - Time: 1.291 Solver_block: 480 / 480 - Time: 1.063 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.258 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1380 Number of blocks in projector: 644 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: 709 Use submatrix version of eigh solver. (1) Block: 500 / 709 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 709 / 709 (1) 198 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 191 Use standard eigh solver. Tree of FC basis block matrices: - (1380, 1346), data: False |-- (191, 184), data: True |-- (480, 476), data: True |-- (709, 686), data: False |-- (709, 11), data: (709, 34) @ (34, 11) |-- (209, 198), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 16:48:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:48:41]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.344628112998244 0.000000000000000 0.000000000000000 b -5.172314056499122 8.958710738559159 0.000000000000000 c 0.000000000000000 0.000000000000000 7.659087820000000 Atomic positions (fractional): 1 Ba 0.66666666666667 0.33333333333333 0.50145194040136 137.327 2 Ba 0.01444159143590 0.26582404647469 0.25000000000000 137.327 3 Ba 0.26582404647469 0.25138245503879 0.75000000000000 137.327 4 Ba 0.73417595352531 0.74861754496121 0.25000000000000 137.327 5 Ba 0.33333333333333 0.66666666666667 0.00145194040136 137.327 6 Ba 0.98555840856410 0.73417595352531 0.75000000000000 137.327 7 Ba 0.74861754496121 0.01444159143590 0.75000000000000 137.327 8 Ba 0.25138245503879 0.98555840856410 0.25000000000000 137.327 9 Ba 0.33333333333333 0.66666666666667 0.49854805959864 137.327 10 Ba 0.66666666666667 0.33333333333333 0.99854805959864 137.327 11 P 0.63066783098943 0.03900524197397 0.25000000000000 30.974 12 P 0.36933216901057 0.96099475802603 0.75000000000000 30.974 13 P 0.59166258901546 0.63066783098943 0.75000000000000 30.974 14 P 0.03900524197397 0.40833741098454 0.75000000000000 30.974 15 P 0.96099475802603 0.59166258901546 0.25000000000000 30.974 16 P 0.40833741098454 0.36933216901057 0.25000000000000 30.974 17 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 18 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 19 O 0.35884091037521 0.26855315158573 0.08500290319113 15.999 20 O 0.65638486499554 0.52335401593267 0.75000000000000 15.999 21 O 0.34361513500446 0.47664598406733 0.25000000000000 15.999 22 O 0.58256679746261 0.46112958843552 0.25000000000000 15.999 23 O 0.73144684841427 0.09028775878948 0.41499709680887 15.999 24 O 0.35884091037521 0.26855315158573 0.41499709680887 15.999 25 O 0.53887041156448 0.12143720902709 0.25000000000000 15.999 26 O 0.26855315158573 0.90971224121052 0.91499709680887 15.999 27 O 0.52335401593267 0.86696915093713 0.25000000000000 15.999 28 O 0.09028775878948 0.35884091037521 0.58500290319113 15.999 29 O 0.26855315158573 0.90971224121052 0.58500290319113 15.999 30 O 0.13303084906287 0.65638486499554 0.25000000000000 15.999 31 O 0.90971224121052 0.64115908962479 0.41499709680887 15.999 32 O 0.87856279097291 0.41743320253739 0.25000000000000 15.999 33 O 0.12143720902709 0.58256679746261 0.75000000000000 15.999 34 O 0.64115908962479 0.73144684841427 0.91499709680887 15.999 35 O 0.41743320253739 0.53887041156448 0.75000000000000 15.999 36 O 0.09028775878948 0.35884091037521 0.91499709680887 15.999 37 O 0.46112958843552 0.87856279097291 0.75000000000000 15.999 38 O 0.64115908962479 0.73144684841427 0.58500290319113 15.999 39 O 0.86696915093713 0.34361513500446 0.75000000000000 15.999 40 O 0.73144684841427 0.09028775878948 0.08500290319113 15.999 41 O 0.47664598406733 0.13303084906287 0.75000000000000 15.999 42 O 0.90971224121052 0.64115908962479 0.08500290319113 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.344628112998244 0.000000000000000 0.000000000000000 b -5.172314056499122 8.958710738559159 0.000000000000000 c 0.000000000000000 0.000000000000000 15.318175640000000 Atomic positions (fractional): 1 Ba 0.66666666666667 0.33333333333333 0.25072597020068 137.327 > 1 2 Ba 0.66666666666667 0.33333333333333 0.75072597020068 137.327 > 1 3 Ba 0.01444159143590 0.26582404647469 0.12500000000000 137.327 > 3 4 Ba 0.01444159143590 0.26582404647469 0.62500000000000 137.327 > 3 5 Ba 0.26582404647469 0.25138245503879 0.37500000000000 137.327 > 5 6 Ba 0.26582404647469 0.25138245503879 0.87500000000000 137.327 > 5 7 Ba 0.73417595352531 0.74861754496121 0.12500000000000 137.327 > 7 8 Ba 0.73417595352531 0.74861754496121 0.62500000000000 137.327 > 7 9 Ba 0.33333333333333 0.66666666666667 0.00072597020068 137.327 > 9 10 Ba 0.33333333333333 0.66666666666667 0.50072597020068 137.327 > 9 11 Ba 0.98555840856410 0.73417595352531 0.37500000000000 137.327 > 11 12 Ba 0.98555840856410 0.73417595352531 0.87500000000000 137.327 > 11 13 Ba 0.74861754496121 0.01444159143590 0.37500000000000 137.327 > 13 14 Ba 0.74861754496121 0.01444159143590 0.87500000000000 137.327 > 13 15 Ba 0.25138245503879 0.98555840856410 0.12500000000000 137.327 > 15 16 Ba 0.25138245503879 0.98555840856410 0.62500000000000 137.327 > 15 17 Ba 0.33333333333333 0.66666666666667 0.24927402979932 137.327 > 17 18 Ba 0.33333333333333 0.66666666666667 0.74927402979932 137.327 > 17 19 Ba 0.66666666666667 0.33333333333333 0.49927402979932 137.327 > 19 20 Ba 0.66666666666667 0.33333333333333 0.99927402979932 137.327 > 19 21 P 0.63066783098943 0.03900524197397 0.12500000000000 30.974 > 21 22 P 0.63066783098943 0.03900524197397 0.62500000000000 30.974 > 21 23 P 0.36933216901057 0.96099475802603 0.37500000000000 30.974 > 23 24 P 0.36933216901057 0.96099475802603 0.87500000000000 30.974 > 23 25 P 0.59166258901546 0.63066783098943 0.37500000000000 30.974 > 25 26 P 0.59166258901546 0.63066783098943 0.87500000000000 30.974 > 25 27 P 0.03900524197397 0.40833741098454 0.37500000000000 30.974 > 27 28 P 0.03900524197397 0.40833741098454 0.87500000000000 30.974 > 27 29 P 0.96099475802603 0.59166258901546 0.12500000000000 30.974 > 29 30 P 0.96099475802603 0.59166258901546 0.62500000000000 30.974 > 29 31 P 0.40833741098454 0.36933216901057 0.12500000000000 30.974 > 31 32 P 0.40833741098454 0.36933216901057 0.62500000000000 30.974 > 31 33 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 33 35 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 35 36 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 35 37 O 0.35884091037521 0.26855315158573 0.04250145159557 15.999 > 37 38 O 0.35884091037521 0.26855315158573 0.54250145159557 15.999 > 37 39 O 0.65638486499554 0.52335401593267 0.37500000000000 15.999 > 39 40 O 0.65638486499554 0.52335401593267 0.87500000000000 15.999 > 39 41 O 0.34361513500446 0.47664598406733 0.12500000000000 15.999 > 41 42 O 0.34361513500446 0.47664598406733 0.62500000000000 15.999 > 41 43 O 0.58256679746261 0.46112958843552 0.12500000000000 15.999 > 43 44 O 0.58256679746261 0.46112958843552 0.62500000000000 15.999 > 43 45 O 0.73144684841427 0.09028775878948 0.20749854840443 15.999 > 45 46 O 0.73144684841427 0.09028775878948 0.70749854840443 15.999 > 45 47 O 0.35884091037521 0.26855315158573 0.20749854840443 15.999 > 47 48 O 0.35884091037521 0.26855315158573 0.70749854840443 15.999 > 47 49 O 0.53887041156448 0.12143720902709 0.12500000000000 15.999 > 49 50 O 0.53887041156448 0.12143720902709 0.62500000000000 15.999 > 49 51 O 0.26855315158573 0.90971224121052 0.45749854840443 15.999 > 51 52 O 0.26855315158573 0.90971224121052 0.95749854840443 15.999 > 51 53 O 0.52335401593267 0.86696915093713 0.12500000000000 15.999 > 53 54 O 0.52335401593267 0.86696915093713 0.62500000000000 15.999 > 53 55 O 0.09028775878948 0.35884091037521 0.29250145159557 15.999 > 55 56 O 0.09028775878948 0.35884091037521 0.79250145159557 15.999 > 55 57 O 0.26855315158573 0.90971224121052 0.29250145159557 15.999 > 57 58 O 0.26855315158573 0.90971224121052 0.79250145159557 15.999 > 57 59 O 0.13303084906287 0.65638486499554 0.12500000000000 15.999 > 59 60 O 0.13303084906287 0.65638486499554 0.62500000000000 15.999 > 59 61 O 0.90971224121052 0.64115908962479 0.20749854840443 15.999 > 61 62 O 0.90971224121052 0.64115908962479 0.70749854840443 15.999 > 61 63 O 0.87856279097291 0.41743320253739 0.12500000000000 15.999 > 63 64 O 0.87856279097291 0.41743320253739 0.62500000000000 15.999 > 63 65 O 0.12143720902709 0.58256679746261 0.37500000000000 15.999 > 65 66 O 0.12143720902709 0.58256679746261 0.87500000000000 15.999 > 65 67 O 0.64115908962479 0.73144684841427 0.45749854840443 15.999 > 67 68 O 0.64115908962479 0.73144684841427 0.95749854840443 15.999 > 67 69 O 0.41743320253739 0.53887041156448 0.37500000000000 15.999 > 69 70 O 0.41743320253739 0.53887041156448 0.87500000000000 15.999 > 69 71 O 0.09028775878948 0.35884091037521 0.45749854840443 15.999 > 71 72 O 0.09028775878948 0.35884091037521 0.95749854840443 15.999 > 71 73 O 0.46112958843552 0.87856279097291 0.37500000000000 15.999 > 73 74 O 0.46112958843552 0.87856279097291 0.87500000000000 15.999 > 73 75 O 0.64115908962479 0.73144684841427 0.29250145159557 15.999 > 75 76 O 0.64115908962479 0.73144684841427 0.79250145159557 15.999 > 75 77 O 0.86696915093713 0.34361513500446 0.37500000000000 15.999 > 77 78 O 0.86696915093713 0.34361513500446 0.87500000000000 15.999 > 77 79 O 0.73144684841427 0.09028775878948 0.04250145159557 15.999 > 79 80 O 0.73144684841427 0.09028775878948 0.54250145159557 15.999 > 79 81 O 0.47664598406733 0.13303084906287 0.37500000000000 15.999 > 81 82 O 0.47664598406733 0.13303084906287 0.87500000000000 15.999 > 81 83 O 0.90971224121052 0.64115908962479 0.04250145159557 15.999 > 83 84 O 0.90971224121052 0.64115908962479 0.54250145159557 15.999 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2160850 0.0000034 0.0000000 -0.0000034 3.2160850 0.0000000 0.0000000 0.0000000 3.2283587 -------------------------- Born effective charges -------------------------- 1 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 2 Ba 2.7737466 -0.0799435 0.0000000 -0.1045296 2.5759827 0.0000000 0.0000000 -0.0000000 2.8251232 3 Ba 2.5455445 -0.0272230 0.0000000 -0.0518091 2.8041848 0.0000000 0.0000000 -0.0000000 2.8251232 4 Ba 2.5455445 -0.0272230 0.0000000 -0.0518091 2.8041848 0.0000000 0.0000000 -0.0000000 2.8251232 5 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 6 Ba 2.7737466 -0.0799435 0.0000000 -0.1045296 2.5759827 0.0000000 0.0000000 -0.0000000 2.8251232 7 Ba 2.7053028 0.1440456 0.0000000 0.1194595 2.6444264 0.0000000 0.0000000 -0.0000000 2.8251232 8 Ba 2.7053028 0.1440456 0.0000000 0.1194595 2.6444264 0.0000000 0.0000000 -0.0000000 2.8251232 9 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 10 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 11 P 3.2879767 0.0312346 0.0000000 -0.0814535 3.5793938 0.0000000 0.0000000 -0.0000000 3.0958294 12 P 3.2879767 0.0312346 0.0000000 -0.0814535 3.5793938 0.0000000 0.0000000 -0.0000000 3.0958294 13 P 3.5282849 -0.0572885 0.0000000 -0.1699767 3.3390856 0.0000000 0.0000000 -0.0000000 3.0958294 14 P 3.4847941 0.1950861 0.0000000 0.0823979 3.3825764 0.0000000 0.0000000 -0.0000000 3.0958294 15 P 3.4847941 0.1950861 0.0000000 0.0823979 3.3825764 0.0000000 0.0000000 -0.0000000 3.0958294 16 P 3.5282849 -0.0572885 0.0000000 -0.1699767 3.3390856 0.0000000 0.0000000 -0.0000000 3.0958294 17 Br -1.0760198 0.0328767 0.0000000 -0.0328767 -1.0760198 0.0000000 0.0000000 -0.0000000 -1.4759690 18 Br -1.0760198 0.0328767 0.0000000 -0.0328767 -1.0760198 0.0000000 0.0000000 -0.0000000 -1.4759690 19 O -1.4460811 -0.0980074 -0.1050594 -0.0687472 -1.7619129 -0.4893335 -0.0796632 -0.4321353 -2.2683785 20 O -2.2340298 0.7097367 0.0000000 0.6958867 -2.0140611 0.0000000 0.0000000 -0.0000000 -1.3849838 21 O -2.2340298 0.7097367 0.0000000 0.6958867 -2.0140611 0.0000000 0.0000000 -0.0000000 -1.3849838 22 O -2.2908078 -0.4731634 0.0000000 -0.4116380 -2.0732242 0.0000000 0.0000000 -0.0000000 -1.3507426 23 O -1.7551618 -0.1097006 -0.4763050 -0.0804404 -1.4528322 -0.1536826 -0.4140717 -0.1470773 -2.2683785 24 O -1.4460811 -0.0980074 0.1050594 -0.0687472 -1.7619129 0.4893335 0.0796632 0.4321353 -2.2683785 25 O -2.5107503 0.2846541 0.0000000 0.3461795 -1.8532816 0.0000000 0.0000000 -0.0000000 -1.3507426 26 O -1.7551618 -0.1097006 0.4763050 -0.0804404 -1.4528322 0.1536826 0.4140717 0.1470773 -2.2683785 27 O -1.4604005 -0.2492316 0.0000000 -0.2630816 -2.7876904 0.0000000 0.0000000 -0.0000000 -1.3849838 28 O -1.6107481 0.1638177 0.3712455 0.1930779 -1.5972459 -0.3356509 0.3344085 -0.2850580 -2.2683785 29 O -1.7551618 -0.1097006 -0.4763050 -0.0804404 -1.4528322 -0.1536826 -0.4140717 -0.1470773 -2.2683785 30 O -2.6777061 -0.4397301 0.0000000 -0.4535801 -1.5703849 0.0000000 0.0000000 -0.0000000 -1.3849838 31 O -1.6107481 0.1638177 0.3712455 0.1930779 -1.5972459 -0.3356509 0.3344085 -0.2850580 -2.2683785 32 O -1.7444898 0.0962212 0.0000000 0.1577466 -2.6195421 0.0000000 0.0000000 -0.0000000 -1.3507426 33 O -1.7444898 0.0962212 0.0000000 0.1577466 -2.6195421 0.0000000 0.0000000 -0.0000000 -1.3507426 34 O -1.4460811 -0.0980074 -0.1050594 -0.0687472 -1.7619129 -0.4893335 -0.0796632 -0.4321353 -2.2683785 35 O -2.2908078 -0.4731634 0.0000000 -0.4116380 -2.0732242 0.0000000 0.0000000 -0.0000000 -1.3507426 36 O -1.6107481 0.1638177 -0.3712455 0.1930779 -1.5972459 0.3356509 -0.3344085 0.2850580 -2.2683785 37 O -2.5107503 0.2846541 0.0000000 0.3461795 -1.8532816 0.0000000 0.0000000 -0.0000000 -1.3507426 38 O -1.4460811 -0.0980074 0.1050594 -0.0687472 -1.7619129 0.4893335 0.0796632 0.4321353 -2.2683785 39 O -2.6777061 -0.4397301 0.0000000 -0.4535801 -1.5703849 0.0000000 0.0000000 -0.0000000 -1.3849838 40 O -1.7551618 -0.1097006 0.4763050 -0.0804404 -1.4528322 0.1536826 0.4140717 0.1470773 -2.2683785 41 O -1.4604005 -0.2492316 0.0000000 -0.2630816 -2.7876904 0.0000000 0.0000000 -0.0000000 -1.3849838 42 O -1.6107481 0.1638177 -0.3712455 0.1930779 -1.5972459 0.3356509 -0.3344085 0.2850580 -2.2683785 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, 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[ 21, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, 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] [-0.0050 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: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:48:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:48:59]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.344628112998244 0.000000000000000 0.000000000000000 b -5.172314056499122 8.958710738559159 0.000000000000000 c 0.000000000000000 0.000000000000000 7.659087820000000 Atomic positions (fractional): 1 Ba 0.66666666666667 0.33333333333333 0.50145194040136 137.327 2 Ba 0.01444159143590 0.26582404647469 0.25000000000000 137.327 3 Ba 0.26582404647469 0.25138245503879 0.75000000000000 137.327 4 Ba 0.73417595352531 0.74861754496121 0.25000000000000 137.327 5 Ba 0.33333333333333 0.66666666666667 0.00145194040136 137.327 6 Ba 0.98555840856410 0.73417595352531 0.75000000000000 137.327 7 Ba 0.74861754496121 0.01444159143590 0.75000000000000 137.327 8 Ba 0.25138245503879 0.98555840856410 0.25000000000000 137.327 9 Ba 0.33333333333333 0.66666666666667 0.49854805959864 137.327 10 Ba 0.66666666666667 0.33333333333333 0.99854805959864 137.327 11 P 0.63066783098943 0.03900524197397 0.25000000000000 30.974 12 P 0.36933216901057 0.96099475802603 0.75000000000000 30.974 13 P 0.59166258901546 0.63066783098943 0.75000000000000 30.974 14 P 0.03900524197397 0.40833741098454 0.75000000000000 30.974 15 P 0.96099475802603 0.59166258901546 0.25000000000000 30.974 16 P 0.40833741098454 0.36933216901057 0.25000000000000 30.974 17 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 18 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 19 O 0.35884091037521 0.26855315158573 0.08500290319113 15.999 20 O 0.65638486499554 0.52335401593267 0.75000000000000 15.999 21 O 0.34361513500446 0.47664598406733 0.25000000000000 15.999 22 O 0.58256679746261 0.46112958843552 0.25000000000000 15.999 23 O 0.73144684841427 0.09028775878948 0.41499709680887 15.999 24 O 0.35884091037521 0.26855315158573 0.41499709680887 15.999 25 O 0.53887041156448 0.12143720902709 0.25000000000000 15.999 26 O 0.26855315158573 0.90971224121052 0.91499709680887 15.999 27 O 0.52335401593267 0.86696915093713 0.25000000000000 15.999 28 O 0.09028775878948 0.35884091037521 0.58500290319113 15.999 29 O 0.26855315158573 0.90971224121052 0.58500290319113 15.999 30 O 0.13303084906287 0.65638486499554 0.25000000000000 15.999 31 O 0.90971224121052 0.64115908962479 0.41499709680887 15.999 32 O 0.87856279097291 0.41743320253739 0.25000000000000 15.999 33 O 0.12143720902709 0.58256679746261 0.75000000000000 15.999 34 O 0.64115908962479 0.73144684841427 0.91499709680887 15.999 35 O 0.41743320253739 0.53887041156448 0.75000000000000 15.999 36 O 0.09028775878948 0.35884091037521 0.91499709680887 15.999 37 O 0.46112958843552 0.87856279097291 0.75000000000000 15.999 38 O 0.64115908962479 0.73144684841427 0.58500290319113 15.999 39 O 0.86696915093713 0.34361513500446 0.75000000000000 15.999 40 O 0.73144684841427 0.09028775878948 0.08500290319113 15.999 41 O 0.47664598406733 0.13303084906287 0.75000000000000 15.999 42 O 0.90971224121052 0.64115908962479 0.08500290319113 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.344628112998244 0.000000000000000 0.000000000000000 b -5.172314056499122 8.958710738559159 0.000000000000000 c 0.000000000000000 0.000000000000000 15.318175640000000 Atomic positions (fractional): 1 Ba 0.66666666666667 0.33333333333333 0.25072597020068 137.327 > 1 2 Ba 0.66666666666667 0.33333333333333 0.75072597020068 137.327 > 1 3 Ba 0.01444159143590 0.26582404647469 0.12500000000000 137.327 > 3 4 Ba 0.01444159143590 0.26582404647469 0.62500000000000 137.327 > 3 5 Ba 0.26582404647469 0.25138245503879 0.37500000000000 137.327 > 5 6 Ba 0.26582404647469 0.25138245503879 0.87500000000000 137.327 > 5 7 Ba 0.73417595352531 0.74861754496121 0.12500000000000 137.327 > 7 8 Ba 0.73417595352531 0.74861754496121 0.62500000000000 137.327 > 7 9 Ba 0.33333333333333 0.66666666666667 0.00072597020068 137.327 > 9 10 Ba 0.33333333333333 0.66666666666667 0.50072597020068 137.327 > 9 11 Ba 0.98555840856410 0.73417595352531 0.37500000000000 137.327 > 11 12 Ba 0.98555840856410 0.73417595352531 0.87500000000000 137.327 > 11 13 Ba 0.74861754496121 0.01444159143590 0.37500000000000 137.327 > 13 14 Ba 0.74861754496121 0.01444159143590 0.87500000000000 137.327 > 13 15 Ba 0.25138245503879 0.98555840856410 0.12500000000000 137.327 > 15 16 Ba 0.25138245503879 0.98555840856410 0.62500000000000 137.327 > 15 17 Ba 0.33333333333333 0.66666666666667 0.24927402979932 137.327 > 17 18 Ba 0.33333333333333 0.66666666666667 0.74927402979932 137.327 > 17 19 Ba 0.66666666666667 0.33333333333333 0.49927402979932 137.327 > 19 20 Ba 0.66666666666667 0.33333333333333 0.99927402979932 137.327 > 19 21 P 0.63066783098943 0.03900524197397 0.12500000000000 30.974 > 21 22 P 0.63066783098943 0.03900524197397 0.62500000000000 30.974 > 21 23 P 0.36933216901057 0.96099475802603 0.37500000000000 30.974 > 23 24 P 0.36933216901057 0.96099475802603 0.87500000000000 30.974 > 23 25 P 0.59166258901546 0.63066783098943 0.37500000000000 30.974 > 25 26 P 0.59166258901546 0.63066783098943 0.87500000000000 30.974 > 25 27 P 0.03900524197397 0.40833741098454 0.37500000000000 30.974 > 27 28 P 0.03900524197397 0.40833741098454 0.87500000000000 30.974 > 27 29 P 0.96099475802603 0.59166258901546 0.12500000000000 30.974 > 29 30 P 0.96099475802603 0.59166258901546 0.62500000000000 30.974 > 29 31 P 0.40833741098454 0.36933216901057 0.12500000000000 30.974 > 31 32 P 0.40833741098454 0.36933216901057 0.62500000000000 30.974 > 31 33 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 33 34 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 33 35 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 35 36 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 35 37 O 0.35884091037521 0.26855315158573 0.04250145159557 15.999 > 37 38 O 0.35884091037521 0.26855315158573 0.54250145159557 15.999 > 37 39 O 0.65638486499554 0.52335401593267 0.37500000000000 15.999 > 39 40 O 0.65638486499554 0.52335401593267 0.87500000000000 15.999 > 39 41 O 0.34361513500446 0.47664598406733 0.12500000000000 15.999 > 41 42 O 0.34361513500446 0.47664598406733 0.62500000000000 15.999 > 41 43 O 0.58256679746261 0.46112958843552 0.12500000000000 15.999 > 43 44 O 0.58256679746261 0.46112958843552 0.62500000000000 15.999 > 43 45 O 0.73144684841427 0.09028775878948 0.20749854840443 15.999 > 45 46 O 0.73144684841427 0.09028775878948 0.70749854840443 15.999 > 45 47 O 0.35884091037521 0.26855315158573 0.20749854840443 15.999 > 47 48 O 0.35884091037521 0.26855315158573 0.70749854840443 15.999 > 47 49 O 0.53887041156448 0.12143720902709 0.12500000000000 15.999 > 49 50 O 0.53887041156448 0.12143720902709 0.62500000000000 15.999 > 49 51 O 0.26855315158573 0.90971224121052 0.45749854840443 15.999 > 51 52 O 0.26855315158573 0.90971224121052 0.95749854840443 15.999 > 51 53 O 0.52335401593267 0.86696915093713 0.12500000000000 15.999 > 53 54 O 0.52335401593267 0.86696915093713 0.62500000000000 15.999 > 53 55 O 0.09028775878948 0.35884091037521 0.29250145159557 15.999 > 55 56 O 0.09028775878948 0.35884091037521 0.79250145159557 15.999 > 55 57 O 0.26855315158573 0.90971224121052 0.29250145159557 15.999 > 57 58 O 0.26855315158573 0.90971224121052 0.79250145159557 15.999 > 57 59 O 0.13303084906287 0.65638486499554 0.12500000000000 15.999 > 59 60 O 0.13303084906287 0.65638486499554 0.62500000000000 15.999 > 59 61 O 0.90971224121052 0.64115908962479 0.20749854840443 15.999 > 61 62 O 0.90971224121052 0.64115908962479 0.70749854840443 15.999 > 61 63 O 0.87856279097291 0.41743320253739 0.12500000000000 15.999 > 63 64 O 0.87856279097291 0.41743320253739 0.62500000000000 15.999 > 63 65 O 0.12143720902709 0.58256679746261 0.37500000000000 15.999 > 65 66 O 0.12143720902709 0.58256679746261 0.87500000000000 15.999 > 65 67 O 0.64115908962479 0.73144684841427 0.45749854840443 15.999 > 67 68 O 0.64115908962479 0.73144684841427 0.95749854840443 15.999 > 67 69 O 0.41743320253739 0.53887041156448 0.37500000000000 15.999 > 69 70 O 0.41743320253739 0.53887041156448 0.87500000000000 15.999 > 69 71 O 0.09028775878948 0.35884091037521 0.45749854840443 15.999 > 71 72 O 0.09028775878948 0.35884091037521 0.95749854840443 15.999 > 71 73 O 0.46112958843552 0.87856279097291 0.37500000000000 15.999 > 73 74 O 0.46112958843552 0.87856279097291 0.87500000000000 15.999 > 73 75 O 0.64115908962479 0.73144684841427 0.29250145159557 15.999 > 75 76 O 0.64115908962479 0.73144684841427 0.79250145159557 15.999 > 75 77 O 0.86696915093713 0.34361513500446 0.37500000000000 15.999 > 77 78 O 0.86696915093713 0.34361513500446 0.87500000000000 15.999 > 77 79 O 0.73144684841427 0.09028775878948 0.04250145159557 15.999 > 79 80 O 0.73144684841427 0.09028775878948 0.54250145159557 15.999 > 79 81 O 0.47664598406733 0.13303084906287 0.37500000000000 15.999 > 81 82 O 0.47664598406733 0.13303084906287 0.87500000000000 15.999 > 81 83 O 0.90971224121052 0.64115908962479 0.04250145159557 15.999 > 83 84 O 0.90971224121052 0.64115908962479 0.54250145159557 15.999 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2160850 0.0000034 0.0000000 -0.0000034 3.2160850 0.0000000 0.0000000 0.0000000 3.2283587 -------------------------- Born effective charges -------------------------- 1 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 2 Ba 2.7737466 -0.0799435 0.0000000 -0.1045296 2.5759827 0.0000000 0.0000000 -0.0000000 2.8251232 3 Ba 2.5455445 -0.0272230 0.0000000 -0.0518091 2.8041848 0.0000000 0.0000000 -0.0000000 2.8251232 4 Ba 2.5455445 -0.0272230 0.0000000 -0.0518091 2.8041848 0.0000000 0.0000000 -0.0000000 2.8251232 5 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 6 Ba 2.7737466 -0.0799435 0.0000000 -0.1045296 2.5759827 0.0000000 0.0000000 -0.0000000 2.8251232 7 Ba 2.7053028 0.1440456 0.0000000 0.1194595 2.6444264 0.0000000 0.0000000 -0.0000000 2.8251232 8 Ba 2.7053028 0.1440456 0.0000000 0.1194595 2.6444264 0.0000000 0.0000000 -0.0000000 2.8251232 9 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 10 Ba 2.6462683 -0.0397472 0.0000000 0.0397472 2.6462683 0.0000000 0.0000000 -0.0000000 2.7652808 11 P 3.2879767 0.0312346 0.0000000 -0.0814535 3.5793938 0.0000000 0.0000000 -0.0000000 3.0958294 12 P 3.2879767 0.0312346 0.0000000 -0.0814535 3.5793938 0.0000000 0.0000000 -0.0000000 3.0958294 13 P 3.5282849 -0.0572885 0.0000000 -0.1699767 3.3390856 0.0000000 0.0000000 -0.0000000 3.0958294 14 P 3.4847941 0.1950861 0.0000000 0.0823979 3.3825764 0.0000000 0.0000000 -0.0000000 3.0958294 15 P 3.4847941 0.1950861 0.0000000 0.0823979 3.3825764 0.0000000 0.0000000 -0.0000000 3.0958294 16 P 3.5282849 -0.0572885 0.0000000 -0.1699767 3.3390856 0.0000000 0.0000000 -0.0000000 3.0958294 17 Br -1.0760198 0.0328767 0.0000000 -0.0328767 -1.0760198 0.0000000 0.0000000 -0.0000000 -1.4759690 18 Br -1.0760198 0.0328767 0.0000000 -0.0328767 -1.0760198 0.0000000 0.0000000 -0.0000000 -1.4759690 19 O -1.4460811 -0.0980074 -0.1050594 -0.0687472 -1.7619129 -0.4893335 -0.0796632 -0.4321353 -2.2683785 20 O -2.2340298 0.7097367 0.0000000 0.6958867 -2.0140611 0.0000000 0.0000000 -0.0000000 -1.3849838 21 O -2.2340298 0.7097367 0.0000000 0.6958867 -2.0140611 0.0000000 0.0000000 -0.0000000 -1.3849838 22 O -2.2908078 -0.4731634 0.0000000 -0.4116380 -2.0732242 0.0000000 0.0000000 -0.0000000 -1.3507426 23 O -1.7551618 -0.1097006 -0.4763050 -0.0804404 -1.4528322 -0.1536826 -0.4140717 -0.1470773 -2.2683785 24 O -1.4460811 -0.0980074 0.1050594 -0.0687472 -1.7619129 0.4893335 0.0796632 0.4321353 -2.2683785 25 O -2.5107503 0.2846541 0.0000000 0.3461795 -1.8532816 0.0000000 0.0000000 -0.0000000 -1.3507426 26 O -1.7551618 -0.1097006 0.4763050 -0.0804404 -1.4528322 0.1536826 0.4140717 0.1470773 -2.2683785 27 O -1.4604005 -0.2492316 0.0000000 -0.2630816 -2.7876904 0.0000000 0.0000000 -0.0000000 -1.3849838 28 O -1.6107481 0.1638177 0.3712455 0.1930779 -1.5972459 -0.3356509 0.3344085 -0.2850580 -2.2683785 29 O -1.7551618 -0.1097006 -0.4763050 -0.0804404 -1.4528322 -0.1536826 -0.4140717 -0.1470773 -2.2683785 30 O -2.6777061 -0.4397301 0.0000000 -0.4535801 -1.5703849 0.0000000 0.0000000 -0.0000000 -1.3849838 31 O -1.6107481 0.1638177 0.3712455 0.1930779 -1.5972459 -0.3356509 0.3344085 -0.2850580 -2.2683785 32 O -1.7444898 0.0962212 0.0000000 0.1577466 -2.6195421 0.0000000 0.0000000 -0.0000000 -1.3507426 33 O -1.7444898 0.0962212 0.0000000 0.1577466 -2.6195421 0.0000000 0.0000000 -0.0000000 -1.3507426 34 O -1.4460811 -0.0980074 -0.1050594 -0.0687472 -1.7619129 -0.4893335 -0.0796632 -0.4321353 -2.2683785 35 O -2.2908078 -0.4731634 0.0000000 -0.4116380 -2.0732242 0.0000000 0.0000000 -0.0000000 -1.3507426 36 O -1.6107481 0.1638177 -0.3712455 0.1930779 -1.5972459 0.3356509 -0.3344085 0.2850580 -2.2683785 37 O -2.5107503 0.2846541 0.0000000 0.3461795 -1.8532816 0.0000000 0.0000000 -0.0000000 -1.3507426 38 O -1.4460811 -0.0980074 0.1050594 -0.0687472 -1.7619129 0.4893335 0.0796632 0.4321353 -2.2683785 39 O -2.6777061 -0.4397301 0.0000000 -0.4535801 -1.5703849 0.0000000 0.0000000 -0.0000000 -1.3849838 40 O -1.7551618 -0.1097006 0.4763050 -0.0804404 -1.4528322 0.1536826 0.4140717 0.1470773 -2.2683785 41 O -1.4604005 -0.2492316 0.0000000 -0.2630816 -2.7876904 0.0000000 0.0000000 -0.0000000 -1.3849838 42 O -1.6107481 0.1638177 -0.3712455 0.1930779 -1.5972459 0.3356509 -0.3344085 0.2850580 -2.2683785 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 7 ] 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: 295, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.019 ( 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 4.170 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.448 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.698 ( 0.000 0.000 0.000) 0.000 5.698 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 6.717 ( 0.000 0.000 0.000) 0.000 6.717 ( 0.000 0.000 0.000) 0.000 11.547 ( 0.000 0.000 0.000) 0.000 11.586 ( 0.000 0.000 0.000) 0.000 11.586 ( 0.000 0.000 0.000) 0.000 11.639 ( 0.000 0.000 0.000) 0.000 11.639 ( 0.000 0.000 0.000) 0.000 12.126 ( 0.000 0.000 0.000) 0.000 12.126 ( 0.000 0.000 0.000) 0.000 12.154 ( 0.000 0.000 0.000) 0.000 12.401 ( 0.000 0.000 0.000) 0.000 12.401 ( 0.000 0.000 0.000) 0.000 12.547 ( 0.000 0.000 0.000) 0.000 12.722 ( 0.000 0.000 0.000) 0.000 15.708 ( 0.000 0.000 0.000) 0.000 15.708 ( 0.000 0.000 0.000) 0.000 15.729 ( 0.000 0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 15.945 ( 0.000 0.000 0.000) 0.000 15.955 ( 0.000 0.000 0.000) 0.000 15.955 ( 0.000 0.000 0.000) 0.000 16.137 ( 0.000 0.000 0.000) 0.000 16.178 ( 0.000 0.000 0.000) 0.000 16.178 ( 0.000 0.000 0.000) 0.000 16.534 ( 0.000 0.000 0.000) 0.000 16.534 ( 0.000 0.000 0.000) 0.000 16.539 ( 0.000 0.000 0.000) 0.000 16.690 ( 0.000 0.000 0.000) 0.000 16.733 ( 0.000 0.000 0.000) 0.000 16.749 ( 0.000 0.000 0.000) 0.000 16.749 ( 0.000 0.000 0.000) 0.000 26.819 ( 0.000 0.000 0.000) 0.000 26.823 ( 0.000 0.000 0.000) 0.000 26.823 ( 0.000 0.000 0.000) 0.000 26.831 ( 0.000 0.000 0.000) 0.000 26.871 ( 0.000 0.000 0.000) 0.000 26.871 ( 0.000 0.000 0.000) 0.000 28.844 ( 0.000 0.000 0.000) 0.000 28.844 ( 0.000 0.000 0.000) 0.000 28.916 ( 0.000 0.000 0.000) 0.000 28.916 ( 0.000 0.000 0.000) 0.000 28.967 ( 0.000 0.000 0.000) 0.000 29.159 ( 0.000 0.000 0.000) 0.000 29.416 ( 0.000 0.000 0.000) 0.000 29.581 ( 0.000 0.000 0.000) 0.000 29.581 ( 0.000 0.000 0.000) 0.000 29.581 ( 0.000 0.000 0.000) 0.000 29.581 ( 0.000 0.000 0.000) 0.000 29.596 ( 0.000 0.000 0.000) 0.000 29.596 ( 0.000 0.000 0.000) 0.000 29.805 ( 0.000 0.000 0.000) 0.000 30.049 ( 0.000 0.000 0.000) 0.000 30.161 ( 0.000 0.000 0.000) 0.000 30.161 ( 0.000 0.000 0.000) 0.000 31.164 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 17.219 9.081 0.000) 19.467 0.465 ( 21.466 12.396 0.000) 24.788 0.753 ( 33.506 19.761 0.000) 38.899 1.572 ( -9.640 -5.196 0.000) 10.951 1.624 ( -4.905 -3.129 0.000) 5.819 1.871 ( 4.983 2.352 0.000) 5.511 1.898 ( -3.958 -1.791 0.000) 4.344 1.917 ( -2.424 -2.849 0.000) 3.741 1.936 ( 8.349 5.124 0.000) 9.796 2.020 ( -7.312 -0.613 0.000) 7.338 2.122 ( 2.213 -6.211 0.000) 6.593 2.181 ( -0.803 4.229 0.000) 4.305 2.215 ( 1.428 0.747 0.000) 1.611 2.228 ( 0.666 2.442 0.000) 2.531 2.288 ( 1.189 -0.398 0.000) 1.254 2.334 ( -2.266 -2.676 0.000) 3.506 2.335 ( -0.330 0.348 0.000) 0.480 2.402 ( 1.454 0.811 0.000) 1.665 2.422 ( -1.741 -2.335 0.000) 2.913 2.424 ( 5.404 3.677 0.000) 6.536 2.469 ( 0.431 1.177 0.000) 1.254 2.777 ( 0.252 0.415 0.000) 0.486 2.810 ( -2.141 -1.222 0.000) 2.465 3.014 ( -1.383 -1.181 0.000) 1.819 3.035 ( 1.789 1.022 0.000) 2.060 3.093 ( 1.319 0.664 0.000) 1.476 3.152 ( -2.842 -0.818 0.000) 2.957 3.238 ( 2.627 0.770 0.000) 2.738 3.515 ( 0.880 0.620 0.000) 1.077 3.530 ( -1.446 -1.149 0.000) 1.847 3.544 ( 2.254 1.529 0.000) 2.724 3.592 ( -6.582 -3.662 0.000) 7.532 3.599 ( -10.149 -5.205 0.000) 11.406 3.675 ( 1.628 0.810 0.000) 1.819 3.697 ( 2.955 1.812 0.000) 3.466 3.746 ( -6.426 -2.598 0.000) 6.932 3.799 ( 0.086 -5.120 0.000) 5.121 3.836 ( -2.961 0.573 0.000) 3.016 3.894 ( -0.626 -2.720 0.000) 2.791 3.922 ( -3.553 2.491 0.000) 4.339 4.001 ( -1.510 -0.820 0.000) 1.718 4.003 ( 8.414 3.787 0.000) 9.228 4.040 ( 2.019 1.109 0.000) 2.304 4.095 ( -3.334 -1.047 0.000) 3.494 4.202 ( 5.427 3.012 0.000) 6.207 4.367 ( -1.719 -0.988 0.000) 1.983 4.533 ( -5.092 -6.254 0.000) 8.065 4.546 ( -0.801 0.701 0.000) 1.065 4.645 ( 0.479 2.293 0.000) 2.343 4.740 ( 5.877 2.672 0.000) 6.456 4.824 ( -0.204 -0.122 0.000) 0.237 4.859 ( 2.962 1.716 0.000) 3.423 4.969 ( 0.707 0.656 0.000) 0.965 5.161 ( -1.862 -1.154 0.000) 2.191 5.207 ( -1.509 -0.889 0.000) 1.751 5.241 ( 1.444 0.849 0.000) 1.675 5.438 ( -0.966 -0.554 0.000) 1.114 5.497 ( 1.919 1.047 0.000) 2.186 5.545 ( -2.547 -1.471 0.000) 2.941 5.615 ( -0.100 -0.056 0.000) 0.114 5.618 ( 3.763 2.233 0.000) 4.376 5.678 ( -1.610 -0.963 0.000) 1.876 5.702 ( 0.349 0.225 0.000) 0.415 5.755 ( -2.579 -1.458 0.000) 2.963 5.820 ( -0.619 -0.449 0.000) 0.765 5.834 ( 0.568 0.395 0.000) 0.692 6.455 ( 1.822 1.680 0.000) 2.478 6.469 ( -0.891 -1.175 0.000) 1.475 6.576 ( -0.423 -0.731 0.000) 0.844 6.656 ( 4.149 3.670 0.000) 5.539 6.751 ( 3.665 1.256 0.000) 3.875 7.565 ( -5.449 -3.034 0.000) 6.236 11.518 ( -1.268 -0.732 0.000) 1.465 11.577 ( -0.745 -0.435 0.000) 0.863 11.585 ( -0.038 -0.017 0.000) 0.041 11.641 ( 0.099 0.057 0.000) 0.114 11.729 ( 6.728 3.884 0.000) 7.769 12.096 ( -1.993 -2.528 0.000) 3.219 12.107 ( -3.312 -0.430 0.000) 3.340 12.125 ( -0.440 -0.391 0.000) 0.588 12.398 ( -1.392 -0.761 0.000) 1.586 12.474 ( 5.290 3.074 0.000) 6.118 12.502 ( -4.009 -2.315 0.000) 4.629 12.736 ( 1.089 0.583 0.000) 1.236 15.708 ( -0.042 -0.021 0.000) 0.047 15.708 ( 0.019 0.008 0.000) 0.020 15.725 ( -0.320 -0.185 0.000) 0.370 15.835 ( -0.326 -0.147 0.000) 0.358 15.901 ( -2.489 -1.573 0.000) 2.944 15.945 ( -1.439 0.534 0.000) 1.535 15.965 ( 0.426 -1.164 0.000) 1.239 16.002 ( 1.091 0.816 0.000) 1.362 16.134 ( -0.311 -0.174 0.000) 0.357 16.178 ( 0.044 0.025 0.000) 0.051 16.204 ( 2.302 1.329 0.000) 2.658 16.501 ( -2.113 -1.158 0.000) 2.409 16.521 ( -1.602 -0.925 0.000) 1.850 16.678 ( -2.471 -1.438 0.000) 2.859 16.730 ( 1.833 -1.234 0.000) 2.209 16.774 ( 1.958 0.916 0.000) 2.162 16.777 ( 1.393 3.844 0.000) 4.089 16.885 ( 1.653 0.330 0.000) 1.686 26.811 ( -0.783 -0.439 0.000) 0.898 26.813 ( -0.994 -0.603 0.000) 1.163 26.820 ( -0.237 -0.110 0.000) 0.261 26.874 ( 0.945 0.554 0.000) 1.096 26.875 ( 0.303 0.187 0.000) 0.356 26.878 ( 0.569 0.298 0.000) 0.642 28.844 ( -0.135 0.410 0.000) 0.432 28.850 ( 0.734 -0.145 0.000) 0.749 28.920 ( -0.021 0.069 0.000) 0.073 28.965 ( 0.027 0.019 0.000) 0.034 29.179 ( 1.912 1.150 0.000) 2.231 29.418 ( 0.230 0.133 0.000) 0.266 29.536 ( -2.346 -1.358 0.000) 2.711 29.549 ( -1.221 -0.700 0.000) 1.408 29.570 ( -0.596 -1.100 0.000) 1.251 29.605 ( 1.935 1.835 0.000) 2.667 29.637 ( 1.927 1.110 0.000) 2.223 29.654 ( 3.592 2.076 0.000) 4.148 29.719 ( -5.658 -3.260 0.000) 6.530 29.849 ( -0.030 -0.059 0.000) 0.066 30.021 ( -2.495 -1.441 0.000) 2.881 30.262 ( 8.498 4.956 0.000) 9.837 31.130 ( -3.564 -2.281 0.000) 4.232 31.223 ( -2.191 -1.069 0.000) 2.438 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 14.539 6.616 0.000) 15.973 0.917 ( 20.434 11.840 0.000) 23.617 1.276 ( -1.440 -1.488 0.000) 2.071 1.483 ( 13.998 5.788 0.000) 15.147 1.560 ( 0.612 6.508 0.000) 6.536 1.707 ( -14.081 -9.237 0.000) 16.840 1.831 ( -3.347 -0.495 0.000) 3.384 1.969 ( 5.062 0.498 0.000) 5.086 1.978 ( 0.794 2.568 0.000) 2.688 2.102 ( 6.769 2.989 0.000) 7.399 2.114 ( 4.932 -8.958 0.000) 10.226 2.173 ( -6.773 7.946 0.000) 10.441 2.207 ( -3.154 -2.322 0.000) 3.916 2.248 ( 0.473 -3.235 0.000) 3.269 2.307 ( -1.901 4.673 0.000) 5.045 2.310 ( 1.574 0.592 0.000) 1.682 2.350 ( 4.080 0.223 0.000) 4.086 2.420 ( 4.068 -2.482 0.000) 4.765 2.428 ( 0.965 0.392 0.000) 1.041 2.464 ( -3.389 1.048 0.000) 3.548 2.533 ( 3.684 2.654 0.000) 4.540 2.757 ( -2.402 -1.281 0.000) 2.722 2.788 ( -1.323 2.002 0.000) 2.400 2.910 ( -5.915 -4.598 0.000) 7.491 3.075 ( 1.560 0.848 0.000) 1.775 3.090 ( -0.885 -2.041 0.000) 2.225 3.115 ( -3.052 -2.251 0.000) 3.792 3.272 ( -0.049 -0.629 0.000) 0.631 3.401 ( -5.244 -0.035 0.000) 5.244 3.483 ( -2.774 -1.685 0.000) 3.246 3.496 ( -0.633 -0.482 0.000) 0.795 3.534 ( 0.570 0.368 0.000) 0.678 3.595 ( -6.787 -5.155 0.000) 8.523 3.616 ( 2.689 1.852 0.000) 3.264 3.701 ( 1.019 0.272 0.000) 1.055 3.735 ( -3.343 -1.840 0.000) 3.816 3.755 ( 1.915 1.139 0.000) 2.228 3.786 ( -0.727 -4.422 0.000) 4.482 3.841 ( -3.651 0.024 0.000) 3.651 3.923 ( 0.801 2.149 0.000) 2.293 3.969 ( -1.251 -0.429 0.000) 1.323 4.046 ( -1.070 1.308 0.000) 1.690 4.106 ( 4.104 2.058 0.000) 4.591 4.171 ( 4.834 5.080 0.000) 7.013 4.313 ( -3.330 -1.834 0.000) 3.802 4.325 ( 5.124 0.320 0.000) 5.134 4.369 ( -5.167 -5.416 0.000) 7.485 4.546 ( 0.245 -0.804 0.000) 0.840 4.662 ( 0.000 1.566 0.000) 1.566 4.819 ( -0.188 -0.120 0.000) 0.223 4.819 ( 0.848 0.378 0.000) 0.928 4.947 ( 4.800 2.814 0.000) 5.564 4.980 ( 0.110 0.984 0.000) 0.990 5.156 ( 1.376 0.335 0.000) 1.417 5.171 ( -1.268 -0.855 0.000) 1.530 5.281 ( 2.131 1.301 0.000) 2.497 5.407 ( -1.965 -0.870 0.000) 2.149 5.437 ( -6.811 -4.175 0.000) 7.989 5.544 ( 2.149 1.022 0.000) 2.379 5.613 ( -0.049 -0.042 0.000) 0.065 5.650 ( -0.764 -0.468 0.000) 0.895 5.687 ( 2.213 1.455 0.000) 2.648 5.707 ( -0.784 -0.872 0.000) 1.173 5.718 ( 0.186 0.694 0.000) 0.719 5.801 ( -0.906 -0.745 0.000) 1.173 5.847 ( 0.500 0.382 0.000) 0.629 6.448 ( -0.496 1.075 0.000) 1.184 6.499 ( 1.434 -1.645 0.000) 2.182 6.573 ( 0.372 0.935 0.000) 1.007 6.738 ( 1.545 3.243 0.000) 3.592 6.873 ( 8.793 2.487 0.000) 9.138 7.408 ( -8.763 -4.405 0.000) 9.808 11.507 ( 0.097 0.058 0.000) 0.113 11.556 ( -1.061 -0.619 0.000) 1.228 11.584 ( -0.037 -0.016 0.000) 0.040 11.643 ( 0.090 0.052 0.000) 0.103 11.894 ( 7.966 4.599 0.000) 9.198 12.041 ( -1.346 -2.250 0.000) 2.622 12.054 ( -2.525 -0.273 0.000) 2.540 12.119 ( -0.243 0.044 0.000) 0.247 12.363 ( -1.638 -0.817 0.000) 1.830 12.386 ( -6.309 -3.642 0.000) 7.285 12.588 ( 4.642 2.760 0.000) 5.401 12.753 ( 0.343 0.047 0.000) 0.346 15.707 ( -0.034 -0.004 0.000) 0.034 15.708 ( -0.001 -0.018 0.000) 0.018 15.718 ( -0.265 -0.151 0.000) 0.305 15.827 ( -0.476 -0.077 0.000) 0.482 15.851 ( -1.785 -1.011 0.000) 2.051 15.925 ( -1.240 0.039 0.000) 1.241 15.956 ( -0.229 -0.844 0.000) 0.874 16.027 ( 1.035 0.418 0.000) 1.116 16.123 ( -0.604 -0.287 0.000) 0.668 16.179 ( 0.044 0.025 0.000) 0.050 16.267 ( 3.206 1.852 0.000) 3.703 16.470 ( -0.716 -0.296 0.000) 0.775 16.474 ( -2.552 -1.473 0.000) 2.947 16.619 ( -2.179 -1.820 0.000) 2.839 16.757 ( 2.401 -0.977 0.000) 2.592 16.808 ( -0.144 2.933 0.000) 2.937 16.839 ( 1.873 2.358 0.000) 3.012 16.907 ( 1.248 -0.875 0.000) 1.524 26.791 ( -0.748 -0.410 0.000) 0.853 26.798 ( -0.478 -0.315 0.000) 0.573 26.815 ( -0.246 -0.105 0.000) 0.267 26.881 ( 0.268 0.190 0.000) 0.329 26.890 ( 0.461 0.251 0.000) 0.525 26.891 ( 0.528 0.265 0.000) 0.591 28.850 ( 0.070 0.938 0.000) 0.940 28.860 ( 0.884 -0.699 0.000) 1.127 28.910 ( -0.849 -0.220 0.000) 0.877 28.972 ( 0.433 0.294 0.000) 0.524 29.243 ( 3.795 2.459 0.000) 4.522 29.428 ( 0.673 0.390 0.000) 0.777 29.489 ( -1.945 -1.128 0.000) 2.248 29.532 ( -0.478 -0.270 0.000) 0.549 29.533 ( -2.920 -2.806 0.000) 4.050 29.603 ( -3.770 -2.040 0.000) 4.286 29.670 ( 1.097 0.631 0.000) 1.266 29.671 ( 3.234 2.732 0.000) 4.233 29.742 ( 4.587 2.650 0.000) 5.298 29.826 ( -1.955 -1.323 0.000) 2.361 29.947 ( -4.249 -2.453 0.000) 4.906 30.491 ( 12.018 7.166 0.000) 13.992 30.992 ( -8.713 -5.604 0.000) 10.360 31.187 ( -1.307 -0.368 0.000) 1.358 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 0.000 0.000) 0.000 1.142 ( -0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.382 ( -0.000 -0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 -0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 -0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.147 ( -0.000 0.000 0.000) 0.000 2.154 ( 0.000 -0.000 0.000) 0.000 2.178 ( 0.000 -0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 -0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 -0.000 0.000) 0.000 3.494 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.251 ( -0.000 0.000 0.000) 0.000 4.275 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 -0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 0.000 0.000) 0.000 5.164 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.329 ( -0.000 -0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 -0.000 0.000) 0.000 5.711 ( 0.000 0.000 0.000) 0.000 5.730 ( 0.000 0.000 0.000) 0.000 5.787 ( 0.000 0.000 0.000) 0.000 5.854 ( 0.000 0.000 0.000) 0.000 6.457 ( 0.000 -0.000 0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.586 ( 0.000 0.000 0.000) 0.000 6.766 ( 0.000 0.000 0.000) 0.000 6.997 ( 0.000 0.000 0.000) 0.000 7.276 ( 0.000 0.000 0.000) 0.000 11.512 ( 0.000 0.000 0.000) 0.000 11.541 ( 0.000 0.000 0.000) 0.000 11.584 ( 0.000 0.000 0.000) 0.000 11.644 ( 0.000 0.000 0.000) 0.000 12.009 ( 0.000 0.000 0.000) 0.000 12.019 ( 0.000 0.000 0.000) 0.000 12.031 ( 0.000 0.000 0.000) 0.000 12.117 ( 0.000 0.000 0.000) 0.000 12.290 ( 0.000 0.000 0.000) 0.000 12.344 ( 0.000 0.000 0.000) 0.000 12.646 ( 0.000 0.000 0.000) 0.000 12.752 ( 0.000 0.000 0.000) 0.000 15.707 ( 0.000 0.000 0.000) 0.000 15.708 ( 0.000 0.000 0.000) 0.000 15.715 ( 0.000 0.000 0.000) 0.000 15.821 ( 0.000 0.000 0.000) 0.000 15.833 ( 0.000 0.000 0.000) 0.000 15.913 ( 0.000 0.000 0.000) 0.000 15.949 ( 0.000 -0.000 0.000) 0.000 16.038 ( 0.000 0.000 0.000) 0.000 16.116 ( 0.000 0.000 0.000) 0.000 16.180 ( 0.000 0.000 0.000) 0.000 16.313 ( 0.000 0.000 0.000) 0.000 16.436 ( 0.000 0.000 0.000) 0.000 16.466 ( 0.000 0.000 0.000) 0.000 16.590 ( 0.000 0.000 0.000) 0.000 16.775 ( 0.000 -0.000 0.000) 0.000 16.820 ( 0.000 0.000 0.000) 0.000 16.867 ( 0.000 0.000 0.000) 0.000 16.912 ( 0.000 0.000 0.000) 0.000 26.783 ( 0.000 0.000 0.000) 0.000 26.793 ( 0.000 0.000 0.000) 0.000 26.812 ( 0.000 0.000 0.000) 0.000 26.885 ( 0.000 0.000 0.000) 0.000 26.895 ( 0.000 -0.000 0.000) 0.000 26.896 ( 0.000 0.000 0.000) 0.000 28.859 ( 0.000 0.000 0.000) 0.000 28.861 ( 0.000 -0.000 0.000) 0.000 28.900 ( 0.000 0.000 0.000) 0.000 28.977 ( 0.000 0.000 0.000) 0.000 29.310 ( 0.000 0.000 0.000) 0.000 29.443 ( 0.000 0.000 0.000) 0.000 29.459 ( 0.000 0.000 0.000) 0.000 29.460 ( 0.000 0.000 0.000) 0.000 29.527 ( 0.000 -0.000 0.000) 0.000 29.573 ( 0.000 0.000 0.000) 0.000 29.682 ( 0.000 0.000 0.000) 0.000 29.734 ( 0.000 0.000 0.000) 0.000 29.781 ( 0.000 0.000 0.000) 0.000 29.841 ( 0.000 0.000 0.000) 0.000 29.851 ( -0.000 -0.000 0.000) 0.000 30.733 ( 0.000 0.000 0.000) 0.000 30.785 ( -0.000 -0.000 0.000) 0.000 31.174 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 8.151 17.094 0.000) 18.938 0.799 ( 12.066 20.859 0.000) 24.097 1.222 ( 13.102 22.536 0.000) 26.068 1.475 ( -7.468 -3.992 0.000) 8.468 1.508 ( 4.977 -4.430 0.000) 6.663 1.821 ( -5.864 -4.155 0.000) 7.187 1.891 ( -1.485 -10.190 0.000) 10.298 1.915 ( 1.357 -2.094 0.000) 2.495 1.990 ( -0.809 7.087 0.000) 7.133 2.022 ( 5.116 4.424 0.000) 6.763 2.029 ( -6.880 -2.773 0.000) 7.418 2.220 ( -1.730 -5.830 0.000) 6.082 2.245 ( 4.859 4.116 0.000) 6.367 2.257 ( 0.310 3.295 0.000) 3.309 2.277 ( 0.019 1.060 0.000) 1.060 2.324 ( 2.514 -3.115 0.000) 4.003 2.379 ( 0.072 4.950 0.000) 4.950 2.390 ( -2.693 2.395 0.000) 3.604 2.422 ( 1.627 2.715 0.000) 3.165 2.494 ( 2.543 2.816 0.000) 3.794 2.502 ( 2.549 1.291 0.000) 2.857 2.769 ( 0.762 -1.335 0.000) 1.538 2.770 ( -1.515 -2.770 0.000) 3.157 2.943 ( -4.478 -6.615 0.000) 7.989 3.065 ( 1.040 1.884 0.000) 2.152 3.108 ( -0.776 0.671 0.000) 1.025 3.132 ( -0.938 -1.994 0.000) 2.203 3.257 ( -0.415 0.606 0.000) 0.735 3.437 ( -3.905 -10.239 0.000) 10.958 3.496 ( -2.262 -3.997 0.000) 4.593 3.500 ( -0.661 -1.038 0.000) 1.230 3.539 ( 0.661 1.230 0.000) 1.396 3.594 ( 2.101 3.140 0.000) 3.778 3.667 ( -4.021 -5.597 0.000) 6.891 3.699 ( 0.333 1.434 0.000) 1.473 3.705 ( -3.022 -4.141 0.000) 5.126 3.727 ( 0.584 0.496 0.000) 0.766 3.820 ( -2.937 -2.664 0.000) 3.965 3.886 ( -2.629 0.403 0.000) 2.660 3.952 ( 5.396 -0.848 0.000) 5.462 4.003 ( 1.090 1.268 0.000) 1.672 4.045 ( -1.034 -0.284 0.000) 1.072 4.068 ( 0.915 2.244 0.000) 2.423 4.072 ( 4.465 2.754 0.000) 5.246 4.289 ( 1.635 4.937 0.000) 5.201 4.330 ( -1.715 -3.060 0.000) 3.507 4.394 ( -6.593 -6.636 0.000) 9.354 4.585 ( -2.502 1.016 0.000) 2.700 4.635 ( 3.556 -0.716 0.000) 3.627 4.819 ( -0.217 -0.359 0.000) 0.419 4.834 ( 1.934 4.631 0.000) 5.018 4.923 ( 2.957 5.073 0.000) 5.872 4.961 ( 0.280 -1.476 0.000) 1.503 5.159 ( 0.674 1.850 0.000) 1.969 5.179 ( -1.117 -1.786 0.000) 2.107 5.269 ( 1.268 2.098 0.000) 2.451 5.416 ( -1.067 -1.991 0.000) 2.259 5.474 ( -3.700 -6.292 0.000) 7.299 5.537 ( 1.450 2.874 0.000) 3.219 5.615 ( 0.032 0.064 0.000) 0.072 5.653 ( -0.765 -1.246 0.000) 1.462 5.666 ( 1.423 2.153 0.000) 2.580 5.710 ( -0.806 -0.772 0.000) 1.117 5.719 ( 0.330 -0.298 0.000) 0.445 5.814 ( -0.575 -0.526 0.000) 0.779 5.838 ( 0.314 0.239 0.000) 0.395 6.438 ( -0.076 -1.440 0.000) 1.442 6.506 ( 0.175 3.244 0.000) 3.249 6.566 ( 0.091 -0.742 0.000) 0.747 6.743 ( 6.090 4.454 0.000) 7.545 6.820 ( 0.426 6.907 0.000) 6.920 7.453 ( -4.563 -8.753 0.000) 9.871 11.507 ( -0.114 -0.200 0.000) 0.230 11.563 ( -0.605 -1.036 0.000) 1.200 11.583 ( -0.053 -0.102 0.000) 0.115 11.643 ( 0.070 0.122 0.000) 0.141 11.850 ( 4.810 8.331 0.000) 9.620 12.044 ( -2.250 -2.827 0.000) 3.613 12.090 ( -0.392 -1.100 0.000) 1.168 12.107 ( -0.289 -0.985 0.000) 1.027 12.365 ( -1.351 -2.546 0.000) 2.882 12.420 ( -3.607 -6.248 0.000) 7.214 12.565 ( 3.375 5.731 0.000) 6.651 12.753 ( 0.324 0.791 0.000) 0.855 15.707 ( -0.011 -0.038 0.000) 0.040 15.709 ( 0.002 0.025 0.000) 0.025 15.720 ( -0.199 -0.347 0.000) 0.400 15.830 ( -0.069 -0.397 0.000) 0.402 15.859 ( -1.337 -2.325 0.000) 2.682 15.941 ( 0.882 -0.855 0.000) 1.228 15.965 ( -1.422 0.007 0.000) 1.422 16.004 ( 0.095 0.206 0.000) 0.227 16.127 ( -0.285 -0.567 0.000) 0.634 16.179 ( 0.019 0.034 0.000) 0.039 16.249 ( 1.920 3.325 0.000) 3.840 16.478 ( -0.373 -0.856 0.000) 0.934 16.488 ( -1.466 -2.539 0.000) 2.931 16.654 ( -1.616 -1.578 0.000) 2.259 16.711 ( -1.517 -0.670 0.000) 1.658 16.784 ( 2.440 1.718 0.000) 2.984 16.856 ( 3.391 2.492 0.000) 4.209 16.904 ( -0.729 1.839 0.000) 1.979 26.796 ( -0.461 -0.870 0.000) 0.984 26.800 ( -0.420 -0.621 0.000) 0.750 26.816 ( -0.138 -0.309 0.000) 0.338 26.879 ( 0.176 0.257 0.000) 0.312 26.887 ( 0.376 0.628 0.000) 0.732 26.888 ( 0.326 0.670 0.000) 0.746 28.842 ( 0.248 -0.251 0.000) 0.353 28.860 ( 0.006 1.082 0.000) 1.082 28.916 ( -0.227 -0.721 0.000) 0.756 28.974 ( 0.582 0.939 0.000) 1.105 29.218 ( 1.994 3.117 0.000) 3.701 29.424 ( 0.316 0.546 0.000) 0.631 29.512 ( -0.977 -1.650 0.000) 1.918 29.519 ( -0.822 -1.467 0.000) 1.682 29.588 ( -4.394 1.347 0.000) 4.595 29.604 ( 2.906 -2.721 0.000) 3.981 29.637 ( -0.828 -2.463 0.000) 2.598 29.691 ( 1.655 3.001 0.000) 3.427 29.693 ( 1.859 3.088 0.000) 3.604 29.835 ( -1.115 -1.686 0.000) 2.022 29.970 ( -2.240 -3.879 0.000) 4.479 30.423 ( 6.876 11.619 0.000) 13.501 31.081 ( -3.285 -3.826 0.000) 5.043 31.152 ( -2.138 -5.348 0.000) 5.760 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 6.998 15.252 0.000) 16.780 1.196 ( 14.493 17.029 0.000) 22.362 1.214 ( -9.900 -2.891 0.000) 10.313 1.428 ( 4.130 -8.671 0.000) 9.605 1.572 ( -17.653 -4.986 0.000) 18.343 1.800 ( 0.701 -7.664 0.000) 7.696 1.826 ( 13.266 14.931 0.000) 19.973 1.932 ( 4.203 -4.101 0.000) 5.872 1.999 ( 3.363 -0.733 0.000) 3.442 2.027 ( -0.650 3.843 0.000) 3.897 2.074 ( -0.058 -3.893 0.000) 3.893 2.104 ( -3.801 -6.597 0.000) 7.614 2.233 ( -0.592 0.674 0.000) 0.897 2.288 ( 1.173 -0.857 0.000) 1.453 2.333 ( -1.639 6.945 0.000) 7.136 2.386 ( 6.717 0.479 0.000) 6.734 2.422 ( -0.345 4.800 0.000) 4.813 2.452 ( -2.582 7.501 0.000) 7.933 2.464 ( -0.353 2.689 0.000) 2.712 2.482 ( -5.438 1.964 0.000) 5.782 2.546 ( 2.556 -1.247 0.000) 2.844 2.724 ( -0.829 -1.970 0.000) 2.137 2.788 ( -0.875 -6.800 0.000) 6.856 2.813 ( -0.320 0.172 0.000) 0.364 3.032 ( -4.456 -2.748 0.000) 5.235 3.068 ( -1.583 -2.763 0.000) 3.184 3.092 ( 0.462 0.896 0.000) 1.008 3.228 ( 1.091 -6.043 0.000) 6.141 3.384 ( 1.532 -0.450 0.000) 1.596 3.469 ( -0.471 -0.074 0.000) 0.477 3.498 ( 0.217 1.138 0.000) 1.159 3.532 ( -4.307 -1.314 0.000) 4.503 3.550 ( -0.579 0.703 0.000) 0.911 3.644 ( 0.775 1.006 0.000) 1.270 3.682 ( 0.666 -1.054 0.000) 1.247 3.704 ( 0.691 -0.836 0.000) 1.085 3.729 ( 1.162 -2.196 0.000) 2.484 3.744 ( -2.749 -1.409 0.000) 3.089 3.843 ( -0.836 -2.042 0.000) 2.207 3.983 ( -3.353 4.551 0.000) 5.653 4.032 ( -2.877 6.123 0.000) 6.765 4.061 ( 3.011 0.800 0.000) 3.116 4.133 ( 5.140 0.982 0.000) 5.233 4.203 ( 7.004 -1.338 0.000) 7.131 4.229 ( -5.527 -4.355 0.000) 7.037 4.258 ( -2.719 -4.237 0.000) 5.035 4.306 ( 2.628 -5.287 0.000) 5.904 4.590 ( -1.813 3.377 0.000) 3.833 4.670 ( 1.878 1.626 0.000) 2.484 4.813 ( 0.032 -0.412 0.000) 0.414 4.856 ( -2.621 2.362 0.000) 3.528 4.954 ( 1.744 -3.730 0.000) 4.117 5.031 ( 2.399 6.116 0.000) 6.570 5.154 ( 0.278 -0.807 0.000) 0.854 5.206 ( 0.116 4.334 0.000) 4.336 5.313 ( 1.323 1.988 0.000) 2.388 5.320 ( -3.821 -7.780 0.000) 8.667 5.387 ( -1.538 -1.543 0.000) 2.179 5.582 ( 0.334 2.908 0.000) 2.927 5.617 ( -0.122 0.425 0.000) 0.442 5.639 ( -0.010 -0.615 0.000) 0.615 5.683 ( -0.206 -1.301 0.000) 1.317 5.690 ( 1.136 -1.429 0.000) 1.826 5.743 ( 0.389 1.751 0.000) 1.794 5.794 ( -1.038 -0.364 0.000) 1.100 5.845 ( 0.537 -0.459 0.000) 0.706 6.431 ( 0.639 -1.704 0.000) 1.820 6.518 ( -0.818 2.559 0.000) 2.687 6.575 ( 0.760 -0.750 0.000) 1.068 6.845 ( -3.344 7.395 0.000) 8.116 6.933 ( 8.391 3.942 0.000) 9.271 7.282 ( -4.895 -8.896 0.000) 10.154 11.512 ( 0.332 0.519 0.000) 0.616 11.542 ( -0.630 -0.874 0.000) 1.078 11.582 ( 0.046 -0.152 0.000) 0.158 11.644 ( 0.016 0.083 0.000) 0.085 12.000 ( -0.397 -1.710 0.000) 1.755 12.009 ( 4.234 7.334 0.000) 8.469 12.069 ( -1.700 1.446 0.000) 2.232 12.105 ( 0.756 -1.108 0.000) 1.342 12.290 ( -3.751 -6.487 0.000) 7.493 12.323 ( -0.061 -2.956 0.000) 2.957 12.659 ( 1.583 4.198 0.000) 4.487 12.752 ( -0.409 -0.452 0.000) 0.610 15.707 ( 0.008 0.028 0.000) 0.029 15.709 ( -0.042 0.038 0.000) 0.057 15.714 ( -0.058 -0.236 0.000) 0.243 15.825 ( -0.484 -0.274 0.000) 0.557 15.828 ( -0.144 -0.892 0.000) 0.904 15.934 ( -1.068 -0.333 0.000) 1.119 15.949 ( -0.459 0.992 0.000) 1.093 16.011 ( 1.418 -1.584 0.000) 2.126 16.118 ( -0.243 -0.323 0.000) 0.404 16.179 ( 0.026 -0.014 0.000) 0.030 16.314 ( 1.703 3.132 0.000) 3.566 16.435 ( -1.505 -2.719 0.000) 3.108 16.475 ( -0.261 0.662 0.000) 0.711 16.610 ( -2.122 0.823 0.000) 2.275 16.708 ( 2.601 -3.754 0.000) 4.566 16.830 ( 1.006 1.486 0.000) 1.794 16.884 ( -0.661 -0.828 0.000) 1.059 16.925 ( 0.180 3.421 0.000) 3.426 26.785 ( -0.309 -0.194 0.000) 0.365 26.791 ( -0.080 -0.406 0.000) 0.414 26.812 ( -0.056 -0.207 0.000) 0.215 26.883 ( 0.128 0.014 0.000) 0.129 26.896 ( 0.147 0.347 0.000) 0.377 26.897 ( 0.095 0.308 0.000) 0.322 28.844 ( 0.354 -0.629 0.000) 0.722 28.873 ( 0.161 1.207 0.000) 1.218 28.902 ( -0.480 -0.617 0.000) 0.782 28.989 ( -0.175 1.221 0.000) 1.234 29.298 ( 3.138 3.503 0.000) 4.703 29.440 ( 0.699 0.895 0.000) 1.136 29.474 ( -1.779 -0.447 0.000) 1.834 29.477 ( -4.147 -4.285 0.000) 5.963 29.507 ( 0.821 -1.924 0.000) 2.092 29.597 ( -1.505 2.250 0.000) 2.707 29.694 ( 4.404 0.197 0.000) 4.408 29.716 ( -1.436 3.855 0.000) 4.114 29.783 ( -2.080 -3.270 0.000) 3.875 29.783 ( 5.204 1.603 0.000) 5.445 29.884 ( -3.613 -4.162 0.000) 5.511 30.670 ( 9.424 11.396 0.000) 14.788 30.916 ( -12.061 -2.444 0.000) 12.307 31.105 ( 3.257 -7.922 0.000) 8.566 ======================= Grid point 10 (7/32) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -15.775 0.943 0.000) 15.803 1.194 ( -21.842 -3.915 0.000) 22.190 1.220 ( 8.299 7.835 0.000) 11.413 1.420 ( 5.393 -8.366 0.000) 9.954 1.583 ( 13.890 13.691 0.000) 19.503 1.775 ( 4.153 -5.916 0.000) 7.229 1.786 ( -21.296 -2.559 0.000) 21.449 1.965 ( 0.805 -3.545 0.000) 3.635 1.983 ( 1.917 -5.481 0.000) 5.807 2.034 ( 0.234 2.517 0.000) 2.527 2.102 ( 6.680 0.371 0.000) 6.690 2.112 ( 1.685 -4.418 0.000) 4.729 2.260 ( 0.932 1.427 0.000) 1.705 2.291 ( 0.342 -1.332 0.000) 1.375 2.317 ( -4.065 -0.690 0.000) 4.123 2.319 ( -6.209 4.845 0.000) 7.875 2.435 ( -3.215 2.777 0.000) 4.248 2.467 ( -1.820 2.035 0.000) 2.730 2.477 ( -6.319 3.984 0.000) 7.470 2.509 ( 0.052 2.843 0.000) 2.843 2.540 ( -0.582 -3.249 0.000) 3.301 2.723 ( 2.136 -0.187 0.000) 2.145 2.723 ( 2.151 -0.180 0.000) 2.158 2.840 ( 3.754 -1.124 0.000) 3.919 3.056 ( 4.788 3.745 0.000) 6.079 3.076 ( 4.826 -1.779 0.000) 5.143 3.093 ( -0.969 0.035 0.000) 0.970 3.218 ( 4.555 -4.225 0.000) 6.213 3.363 ( -2.458 -0.563 0.000) 2.521 3.464 ( 0.806 0.768 0.000) 1.113 3.500 ( -1.046 0.329 0.000) 1.097 3.549 ( -0.307 0.907 0.000) 0.957 3.561 ( 4.045 2.235 0.000) 4.622 3.639 ( -1.394 -0.249 0.000) 1.416 3.664 ( 0.808 -0.920 0.000) 1.224 3.713 ( 0.206 -0.006 0.000) 0.206 3.725 ( 1.618 -3.079 0.000) 3.479 3.761 ( 3.026 0.549 0.000) 3.076 3.847 ( 3.048 0.191 0.000) 3.054 3.961 ( -4.257 4.454 0.000) 6.161 4.027 ( -4.072 5.315 0.000) 6.695 4.059 ( -3.569 -0.038 0.000) 3.569 4.139 ( -3.382 -3.806 0.000) 5.091 4.147 ( -0.783 -3.819 0.000) 3.898 4.255 ( 5.141 0.365 0.000) 5.154 4.281 ( 6.349 -1.431 0.000) 6.508 4.333 ( 4.424 -5.603 0.000) 7.140 4.575 ( -2.221 3.405 0.000) 4.065 4.675 ( -2.978 -0.639 0.000) 3.046 4.813 ( 0.349 -0.237 0.000) 0.422 4.861 ( -0.566 4.420 0.000) 4.456 4.942 ( 1.666 -3.934 0.000) 4.272 5.030 ( -6.457 0.998 0.000) 6.534 5.157 ( 0.508 -0.715 0.000) 0.877 5.208 ( -3.520 1.950 0.000) 4.024 5.311 ( -1.528 -0.245 0.000) 1.547 5.317 ( 7.580 -0.315 0.000) 7.586 5.389 ( 2.324 0.442 0.000) 2.366 5.585 ( -2.550 1.156 0.000) 2.800 5.617 ( -0.302 0.316 0.000) 0.437 5.638 ( 0.553 -0.299 0.000) 0.629 5.684 ( 1.311 -0.517 0.000) 1.410 5.688 ( 0.568 -1.703 0.000) 1.795 5.741 ( -1.860 0.642 0.000) 1.968 5.796 ( 0.956 0.670 0.000) 1.167 5.844 ( 0.053 -0.703 0.000) 0.705 6.425 ( 0.569 -1.029 0.000) 1.176 6.541 ( 0.084 2.765 0.000) 2.766 6.559 ( -0.833 -2.256 0.000) 2.405 6.817 ( -6.540 4.829 0.000) 8.130 6.971 ( -5.956 -3.854 0.000) 7.094 7.270 ( 10.086 0.189 0.000) 10.088 11.512 ( -0.615 -0.027 0.000) 0.616 11.542 ( 1.075 0.107 0.000) 1.081 11.582 ( 0.105 -0.115 0.000) 0.156 11.644 ( -0.080 0.028 0.000) 0.085 12.002 ( 2.000 -0.655 0.000) 2.104 12.009 ( -8.469 0.000 0.000) 8.469 12.069 ( -0.515 2.432 0.000) 2.486 12.103 ( 0.445 -1.327 0.000) 1.400 12.290 ( 7.493 0.005 0.000) 7.493 12.322 ( 2.506 -1.395 0.000) 2.868 12.658 ( -4.462 0.756 0.000) 4.525 12.754 ( 0.676 0.084 0.000) 0.681 15.707 ( -0.035 0.016 0.000) 0.038 15.709 ( -0.006 0.046 0.000) 0.046 15.714 ( 0.234 -0.068 0.000) 0.243 15.821 ( 0.335 0.221 0.000) 0.401 15.830 ( 0.826 -0.193 0.000) 0.849 15.928 ( -0.054 0.868 0.000) 0.869 15.954 ( 0.221 0.740 0.000) 0.772 16.014 ( 0.804 -2.035 0.000) 2.188 16.117 ( 0.353 0.076 0.000) 0.361 16.179 ( -0.001 -0.030 0.000) 0.030 16.314 ( -3.565 0.091 0.000) 3.566 16.435 ( 3.108 -0.056 0.000) 3.108 16.474 ( -0.521 0.580 0.000) 0.779 16.616 ( 0.754 2.333 0.000) 2.452 16.710 ( 2.472 -4.681 0.000) 5.294 16.824 ( -2.566 0.363 0.000) 2.591 16.875 ( -0.482 0.702 0.000) 0.851 16.935 ( -1.523 0.938 0.000) 1.789 26.784 ( 0.308 0.167 0.000) 0.350 26.791 ( 0.416 -0.132 0.000) 0.437 26.811 ( 0.184 -0.048 0.000) 0.190 26.883 ( -0.096 -0.095 0.000) 0.135 26.896 ( -0.360 0.028 0.000) 0.361 26.897 ( -0.296 0.077 0.000) 0.306 28.842 ( 0.130 -0.475 0.000) 0.493 28.878 ( -0.757 0.168 0.000) 0.775 28.900 ( 0.679 0.245 0.000) 0.722 28.989 ( -1.006 0.775 0.000) 1.270 29.294 ( -4.681 -0.788 0.000) 4.747 29.440 ( -1.124 -0.157 0.000) 1.135 29.474 ( 1.279 1.319 0.000) 1.838 29.485 ( 6.404 1.113 0.000) 6.500 29.507 ( 1.251 -1.677 0.000) 2.092 29.600 ( -1.179 2.915 0.000) 3.145 29.683 ( -2.819 -3.840 0.000) 4.764 29.716 ( -2.618 3.172 0.000) 4.113 29.783 ( -3.991 -3.706 0.000) 5.446 29.786 ( 3.787 -0.047 0.000) 3.787 29.884 ( 5.410 1.048 0.000) 5.511 30.665 ( -14.420 -2.159 0.000) 14.581 30.926 ( 8.274 9.297 0.000) 12.445 31.100 ( 4.920 -7.151 0.000) 8.680 ======================= Grid point 15 (8/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -0.000 -0.000 0.000) 0.000 1.217 ( -5.151 -10.303 0.000) 11.519 1.217 ( 5.151 10.303 0.000) 11.519 1.504 ( -4.876 -9.752 0.000) 10.903 1.504 ( 4.876 9.752 0.000) 10.903 1.570 ( -0.000 0.000 0.000) 0.000 1.977 ( -1.159 -2.318 0.000) 2.592 1.977 ( 1.159 2.318 0.000) 2.592 1.998 ( -0.000 -0.000 0.000) 0.000 2.026 ( -0.804 -1.609 0.000) 1.799 2.026 ( 0.804 1.609 0.000) 1.799 2.027 ( 0.000 -0.000 0.000) 0.000 2.228 ( 0.000 -0.000 0.000) 0.000 2.278 ( -0.000 -0.000 0.000) 0.000 2.437 ( 0.000 -0.000 0.000) 0.000 2.440 ( -1.758 -3.516 0.000) 3.931 2.440 ( 1.758 3.516 0.000) 3.931 2.505 ( -1.619 -3.238 0.000) 3.621 2.505 ( 1.619 3.238 0.000) 3.621 2.510 ( -0.859 -1.718 0.000) 1.921 2.510 ( 0.859 1.718 0.000) 1.921 2.701 ( -0.000 -0.000 0.000) 0.000 2.771 ( -2.108 -4.216 0.000) 4.714 2.771 ( 2.108 4.216 0.000) 4.714 2.991 ( 0.000 -0.000 0.000) 0.000 3.091 ( -2.589 -5.178 0.000) 5.789 3.091 ( 2.589 5.178 0.000) 5.789 3.102 ( 0.000 -0.000 0.000) 0.000 3.393 ( -0.000 -0.000 0.000) 0.000 3.491 ( -1.433 -2.865 0.000) 3.204 3.491 ( 1.433 2.865 0.000) 3.204 3.535 ( -0.970 -1.941 0.000) 2.170 3.535 ( 0.970 1.941 0.000) 2.170 3.666 ( -0.888 -1.775 0.000) 1.985 3.666 ( 0.888 1.775 0.000) 1.985 3.689 ( 0.000 -0.000 0.000) 0.000 3.719 ( -0.000 -0.000 0.000) 0.000 3.766 ( -1.794 -3.588 0.000) 4.012 3.766 ( 1.794 3.588 0.000) 4.012 4.069 ( -1.440 -2.880 0.000) 3.220 4.069 ( 1.440 2.880 0.000) 3.220 4.138 ( -0.000 -0.000 0.000) 0.000 4.158 ( -2.357 -4.715 0.000) 5.271 4.158 ( 2.357 4.715 0.000) 5.271 4.187 ( -0.000 -0.000 0.000) 0.000 4.199 ( -1.681 -3.362 0.000) 3.759 4.199 ( 1.681 3.362 0.000) 3.759 4.608 ( -0.000 -0.000 0.000) 0.000 4.728 ( -0.000 -0.000 0.000) 0.000 4.808 ( -0.000 -0.000 0.000) 0.000 4.887 ( -0.505 -1.011 0.000) 1.130 4.887 ( 0.505 1.011 0.000) 1.130 5.146 ( -0.000 -0.000 0.000) 0.000 5.167 ( -3.563 -7.125 0.000) 7.966 5.167 ( 3.563 7.125 0.000) 7.966 5.257 ( -0.000 -0.000 0.000) 0.000 5.352 ( -0.955 -1.911 0.000) 2.136 5.352 ( 0.955 1.911 0.000) 2.136 5.627 ( -0.273 -0.546 0.000) 0.610 5.627 ( 0.273 0.546 0.000) 0.610 5.642 ( -1.439 -2.878 0.000) 3.218 5.642 ( 1.439 2.878 0.000) 3.218 5.670 ( -0.000 -0.000 0.000) 0.000 5.776 ( -0.718 -1.435 0.000) 1.605 5.776 ( 0.718 1.435 0.000) 1.605 5.840 ( -0.000 -0.000 0.000) 0.000 6.415 ( -0.000 -0.000 0.000) 0.000 6.555 ( -0.457 -0.914 0.000) 1.022 6.555 ( 0.457 0.914 0.000) 1.022 6.968 ( -1.816 -3.633 0.000) 4.062 6.968 ( 1.816 3.633 0.000) 4.062 7.151 ( 0.000 -0.000 0.000) 0.000 11.525 ( -0.397 -0.793 0.000) 0.887 11.525 ( 0.397 0.793 0.000) 0.887 11.580 ( 0.000 -0.000 0.000) 0.000 11.645 ( -0.000 -0.000 0.000) 0.000 11.982 ( -0.000 -0.000 0.000) 0.000 12.091 ( -0.187 -0.374 0.000) 0.418 12.091 ( 0.187 0.374 0.000) 0.418 12.154 ( -3.522 -7.045 0.000) 7.876 12.154 ( 3.522 7.045 0.000) 7.876 12.287 ( -0.000 -0.000 0.000) 0.000 12.725 ( -1.180 -2.360 0.000) 2.639 12.725 ( 1.180 2.360 0.000) 2.639 15.707 ( -0.000 -0.000 0.000) 0.000 15.710 ( -0.075 -0.151 0.000) 0.168 15.710 ( 0.075 0.151 0.000) 0.168 15.822 ( -0.084 -0.167 0.000) 0.187 15.822 ( 0.084 0.167 0.000) 0.187 15.925 ( -0.000 -0.000 0.000) 0.000 15.979 ( -0.828 -1.656 0.000) 1.851 15.979 ( 0.828 1.656 0.000) 1.851 16.114 ( -0.000 -0.000 0.000) 0.000 16.179 ( -0.000 -0.000 0.000) 0.000 16.377 ( -1.517 -3.034 0.000) 3.392 16.377 ( 1.517 3.034 0.000) 3.392 16.484 ( -0.000 -0.000 0.000) 0.000 16.643 ( -1.182 -2.365 0.000) 2.644 16.643 ( 1.182 2.365 0.000) 2.644 16.862 ( -0.719 -1.437 0.000) 1.607 16.862 ( 0.719 1.437 0.000) 1.607 16.958 ( -0.000 -0.000 0.000) 0.000 26.785 ( -0.096 -0.192 0.000) 0.215 26.785 ( 0.096 0.192 0.000) 0.215 26.809 ( -0.000 -0.000 0.000) 0.000 26.883 ( -0.000 -0.000 0.000) 0.000 26.900 ( -0.016 -0.031 0.000) 0.035 26.900 ( 0.016 0.031 0.000) 0.035 28.838 ( -0.000 -0.000 0.000) 0.000 28.890 ( -0.289 -0.579 0.000) 0.647 28.890 ( 0.289 0.579 0.000) 0.647 29.003 ( -0.000 -0.000 0.000) 0.000 29.381 ( -2.428 -4.856 0.000) 5.429 29.381 ( 2.428 4.856 0.000) 5.429 29.454 ( -0.000 -0.000 0.000) 0.000 29.476 ( -0.434 -0.869 0.000) 0.971 29.476 ( 0.434 0.869 0.000) 0.971 29.638 ( -0.000 -0.000 0.000) 0.000 29.716 ( -1.470 -2.940 0.000) 3.287 29.716 ( 1.470 2.940 0.000) 3.287 29.791 ( 0.000 0.000 0.000) 0.000 29.802 ( -1.256 -2.513 0.000) 2.810 29.802 ( 1.256 2.513 0.000) 2.810 30.873 ( -3.171 -6.342 0.000) 7.091 30.873 ( 3.171 6.342 0.000) 7.091 30.956 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 43 (9/32) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 -0.000 25.408) 25.408 0.480 ( 0.000 -0.000 25.408) 25.408 0.937 ( 0.000 -0.000 48.902) 48.902 1.738 ( 0.000 -0.000 1.131) 1.131 1.738 ( -0.000 0.000 1.131) 1.131 1.763 ( -0.000 0.000 -0.061) 0.061 1.763 ( -0.000 0.000 -0.061) 0.061 2.015 ( 0.000 -0.000 6.897) 6.897 2.015 ( 0.000 0.000 6.897) 6.897 2.110 ( 0.000 -0.000 0.396) 0.396 2.112 ( 0.000 0.000 -1.839) 1.839 2.112 ( 0.000 0.000 -1.839) 1.839 2.250 ( 0.000 0.000 -2.042) 2.042 2.294 ( 0.000 -0.000 7.749) 7.749 2.352 ( -0.000 0.000 -0.422) 0.422 2.352 ( 0.000 -0.000 -0.422) 0.422 2.365 ( 0.000 0.000 7.252) 7.252 2.365 ( 0.000 -0.000 7.252) 7.252 2.415 ( -0.000 0.000 4.691) 4.691 2.551 ( 0.000 -0.000 7.495) 7.495 2.551 ( -0.000 0.000 7.495) 7.495 2.778 ( 0.000 -0.000 0.632) 0.632 2.910 ( 0.000 0.000 5.405) 5.405 3.023 ( -0.000 0.000 0.319) 0.319 3.023 ( 0.000 -0.000 0.319) 0.319 3.094 ( 0.000 -0.000 7.478) 7.478 3.105 ( -0.000 0.000 4.820) 4.820 3.247 ( -0.000 0.000 3.726) 3.726 3.343 ( -0.000 0.000 -12.042) 12.042 3.343 ( 0.000 0.000 -12.042) 12.042 3.563 ( 0.000 -0.000 -6.904) 6.904 3.563 ( 0.000 -0.000 -6.904) 6.904 3.789 ( 0.000 0.000 -2.250) 2.250 3.789 ( -0.000 0.000 -2.250) 2.250 3.791 ( 0.000 0.000 -10.680) 10.680 3.798 ( 0.000 0.000 -1.249) 1.249 3.832 ( 0.000 0.000 3.468) 3.468 3.832 ( 0.000 -0.000 3.468) 3.468 3.905 ( -0.000 0.000 6.767) 6.767 3.905 ( 0.000 0.000 6.767) 6.767 4.040 ( 0.000 0.000 1.899) 1.899 4.040 ( 0.000 0.000 1.899) 1.899 4.079 ( 0.000 0.000 -1.287) 1.287 4.079 ( -0.000 0.000 -1.287) 1.287 4.098 ( -0.000 0.000 -1.918) 1.918 4.299 ( 0.000 0.000 9.840) 9.840 4.343 ( 0.000 -0.000 -4.966) 4.966 4.605 ( 0.000 -0.000 -1.814) 1.814 4.605 ( -0.000 -0.000 -1.814) 1.814 4.620 ( -0.000 0.000 -2.666) 2.666 4.620 ( -0.000 0.000 -2.666) 2.666 4.819 ( 0.000 -0.000 -12.468) 12.468 4.852 ( -0.000 0.000 2.483) 2.483 4.852 ( -0.000 0.000 2.483) 2.483 5.118 ( 0.000 0.000 -7.500) 7.500 5.211 ( -0.000 -0.000 -1.565) 1.565 5.211 ( 0.000 0.000 -1.565) 1.565 5.376 ( 0.000 0.000 -9.043) 9.043 5.570 ( -0.000 0.000 3.575) 3.575 5.604 ( 0.000 0.000 3.180) 3.180 5.742 ( 0.000 0.000 4.311) 4.311 5.742 ( 0.000 0.000 4.311) 4.311 5.858 ( 0.000 0.000 2.884) 2.884 5.858 ( 0.000 0.000 2.884) 2.884 5.912 ( 0.000 0.000 11.195) 11.195 6.415 ( 0.000 0.000 -0.647) 0.647 6.496 ( -0.000 0.000 -0.771) 0.771 6.599 ( 0.000 0.000 1.475) 1.475 6.599 ( -0.000 0.000 1.475) 1.475 6.718 ( 0.000 0.000 0.060) 0.060 6.718 ( 0.000 0.000 0.060) 0.060 7.344 ( 0.000 0.000 -7.455) 7.455 11.592 ( 0.000 -0.000 0.662) 0.662 11.592 ( 0.000 0.000 0.662) 0.662 11.614 ( 0.000 -0.000 6.913) 6.913 11.641 ( 0.000 0.000 0.181) 0.181 11.641 ( 0.000 0.000 0.181) 0.181 12.134 ( 0.000 0.000 0.822) 0.822 12.134 ( 0.000 0.000 0.822) 0.822 12.182 ( -0.000 -0.000 2.874) 2.874 12.383 ( 0.000 0.000 -1.966) 1.966 12.383 ( 0.000 0.000 -1.966) 1.966 12.535 ( 0.000 0.000 -4.174) 4.174 12.694 ( 0.000 0.000 -2.929) 2.929 15.706 ( 0.000 0.000 0.010) 0.010 15.706 ( 0.000 -0.000 0.010) 0.010 15.841 ( 0.000 0.000 0.120) 0.120 15.841 ( -0.000 -0.000 0.120) 0.120 15.949 ( -0.000 0.000 0.419) 0.419 15.964 ( 0.000 0.000 0.889) 0.889 15.964 ( -0.000 0.000 0.889) 0.889 16.080 ( 0.000 0.000 -3.523) 3.523 16.156 ( -0.000 0.000 -2.234) 2.234 16.156 ( -0.000 0.000 -2.234) 2.234 16.263 ( 0.000 0.000 4.748) 4.748 16.531 ( 0.000 0.000 -0.788) 0.788 16.542 ( 0.000 0.000 0.807) 0.807 16.542 ( 0.000 0.000 0.807) 0.807 16.692 ( 0.000 0.000 0.240) 0.240 16.730 ( 0.000 -0.000 -0.241) 0.241 16.737 ( -0.000 0.000 -1.286) 1.286 16.737 ( 0.000 0.000 -1.286) 1.286 26.820 ( -0.000 0.000 0.044) 0.044 26.824 ( 0.000 0.000 0.086) 0.086 26.824 ( 0.000 0.000 0.086) 0.086 26.831 ( 0.000 0.000 -0.037) 0.037 26.868 ( -0.000 0.000 -0.323) 0.323 26.868 ( 0.000 0.000 -0.323) 0.323 28.841 ( -0.000 0.000 -0.208) 0.208 28.841 ( 0.000 0.000 -0.208) 0.208 28.912 ( 0.000 0.000 -0.455) 0.455 28.912 ( -0.000 0.000 -0.455) 0.455 28.995 ( 0.000 0.000 2.699) 2.699 29.125 ( 0.000 0.000 -3.036) 3.036 29.466 ( -0.000 0.000 -5.186) 5.186 29.466 ( -0.000 0.000 -5.186) 5.186 29.534 ( -0.000 0.000 -4.408) 4.408 29.534 ( 0.000 0.000 -4.408) 4.408 29.770 ( 0.000 0.000 11.116) 11.116 29.770 ( -0.000 0.000 11.116) 11.116 29.795 ( 0.000 0.000 -0.657) 0.657 30.110 ( 0.000 0.000 5.631) 5.631 30.202 ( 0.000 -0.000 3.731) 3.731 30.202 ( 0.000 -0.000 3.731) 3.731 31.093 ( 0.000 0.000 -7.000) 7.000 31.183 ( 0.000 0.000 -2.197) 2.197 ======================= Grid point 44 (10/32) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 8.403 4.740 17.196) 19.717 0.628 ( 11.790 6.715 18.091) 22.613 1.257 ( 22.068 12.817 37.907) 45.697 1.585 ( -8.660 -4.849 1.665) 10.064 1.630 ( -4.947 -2.780 0.679) 5.715 1.862 ( 4.118 1.801 -0.398) 4.513 1.900 ( 5.111 2.806 -1.181) 5.949 1.960 ( -4.112 -1.430 4.896) 6.552 1.978 ( -1.318 -2.767 3.637) 4.756 2.040 ( -4.342 1.181 2.269) 5.039 2.119 ( 0.206 -4.047 -0.162) 4.056 2.195 ( 1.841 -0.726 -0.862) 2.158 2.203 ( -2.917 3.577 -1.581) 4.879 2.288 ( -0.972 1.112 3.930) 4.199 2.314 ( 1.783 -4.947 2.398) 5.780 2.336 ( -1.632 3.322 3.627) 5.182 2.360 ( 0.930 -1.943 3.619) 4.212 2.415 ( 2.700 2.548 3.924) 5.402 2.484 ( 4.552 2.143 5.203) 7.238 2.514 ( -2.532 -1.110 8.237) 8.688 2.564 ( 0.914 0.775 7.443) 7.539 2.787 ( 0.546 0.473 1.387) 1.564 2.856 ( -2.832 -1.697 4.772) 5.802 3.012 ( -0.214 -0.570 0.160) 0.630 3.061 ( -0.184 0.159 -4.058) 4.065 3.112 ( 1.407 0.924 6.578) 6.790 3.147 ( 1.874 1.083 5.432) 5.847 3.256 ( 0.357 0.105 1.236) 1.291 3.338 ( -0.386 -0.339 -10.193) 10.206 3.394 ( 3.108 2.044 -8.875) 9.623 3.587 ( 1.518 0.903 -6.551) 6.785 3.611 ( -6.877 -5.415 0.060) 8.754 3.617 ( 2.836 1.619 -5.094) 6.051 3.669 ( -6.670 0.008 -0.203) 6.673 3.721 ( -6.838 -2.290 3.988) 8.240 3.761 ( -1.964 -7.120 0.965) 7.448 3.820 ( 0.233 -0.894 0.860) 1.262 3.876 ( -2.021 0.005 2.766) 3.425 3.898 ( 0.093 -0.218 4.963) 4.969 3.937 ( -1.749 2.744 0.637) 3.316 3.980 ( 1.890 -1.636 -0.543) 2.558 4.028 ( -1.189 -0.361 1.265) 1.774 4.040 ( 1.426 2.439 0.074) 2.826 4.083 ( -2.805 -1.480 -1.451) 3.487 4.186 ( 5.919 2.762 -1.789) 6.772 4.335 ( -0.792 -0.436 -3.710) 3.819 4.501 ( -7.143 -4.174 -3.514) 8.989 4.526 ( 2.912 -1.061 -0.865) 3.217 4.614 ( 1.212 3.236 -2.531) 4.284 4.695 ( 4.673 2.593 -4.173) 6.781 4.798 ( 14.280 7.830 -15.631) 22.574 4.847 ( -0.102 -0.358 1.503) 1.548 4.859 ( 2.230 1.966 -8.916) 9.398 4.884 ( 3.274 1.827 2.039) 4.268 5.165 ( 4.593 2.540 -8.274) 9.798 5.195 ( -1.347 -0.694 -1.478) 2.117 5.226 ( 1.365 0.766 -1.798) 2.384 5.401 ( 2.089 1.196 -8.248) 8.592 5.569 ( -0.138 -0.006 3.206) 3.209 5.587 ( -1.655 -1.021 2.974) 3.553 5.737 ( -0.382 -0.260 5.213) 5.233 5.750 ( 0.632 0.403 4.697) 4.756 5.845 ( -2.527 -0.246 4.694) 5.337 5.855 ( -0.492 -2.222 4.895) 5.398 5.873 ( -1.512 -0.148 6.908) 7.073 6.293 ( -19.640 -11.363 19.203) 29.725 6.457 ( 0.833 1.135 0.714) 1.579 6.465 ( -0.921 -1.113 -0.384) 1.495 6.590 ( -0.383 -0.936 1.507) 1.815 6.664 ( 3.713 3.624 0.920) 5.270 6.749 ( 3.465 1.106 -0.191) 3.642 7.425 ( -0.332 -0.111 -11.456) 11.461 11.570 ( -1.430 -0.833 4.881) 5.154 11.589 ( -0.301 -0.024 0.698) 0.761 11.602 ( 0.201 -0.104 1.500) 1.517 11.642 ( 0.026 0.112 0.124) 0.169 11.741 ( 6.440 3.697 1.560) 7.588 12.104 ( -2.151 -1.941 0.877) 3.027 12.122 ( -2.820 -0.109 1.299) 3.107 12.132 ( -1.265 -1.572 1.292) 2.396 12.374 ( -1.076 -0.580 -2.271) 2.579 12.447 ( 2.358 1.349 -2.468) 3.670 12.490 ( -1.302 -0.745 -2.082) 2.566 12.710 ( 1.212 0.682 -2.732) 3.065 15.704 ( -0.177 -0.141 -0.138) 0.265 15.708 ( 0.087 0.093 0.125) 0.178 15.756 ( -4.063 -2.369 1.716) 5.007 15.837 ( -0.282 -0.131 0.164) 0.352 15.904 ( -2.643 -1.541 0.375) 3.082 15.961 ( -0.439 -0.026 1.163) 1.244 15.981 ( 0.311 0.027 1.165) 1.206 16.056 ( -0.714 -0.484 1.666) 1.876 16.148 ( -1.469 -0.841 0.489) 1.762 16.160 ( -0.466 -0.255 -0.350) 0.636 16.191 ( 1.627 0.943 -0.114) 1.884 16.509 ( -1.986 -1.010 0.413) 2.266 16.513 ( -1.633 -1.009 -0.340) 1.950 16.640 ( 0.310 -0.164 -3.268) 3.287 16.726 ( 2.104 -1.527 -0.561) 2.660 16.748 ( -0.612 5.226 -2.322) 5.752 16.770 ( 3.556 -0.196 -0.508) 3.597 16.808 ( 5.534 2.857 -3.541) 7.164 26.806 ( -0.851 -0.479 -0.364) 1.042 26.811 ( -0.676 -0.412 -0.052) 0.793 26.822 ( -0.166 -0.081 0.187) 0.263 26.867 ( 1.544 0.881 -0.381) 1.818 26.872 ( 0.314 0.197 -0.293) 0.473 26.876 ( 0.623 0.349 -0.211) 0.745 28.841 ( -0.273 0.735 -0.214) 0.813 28.847 ( 0.971 -0.483 -0.121) 1.091 28.917 ( 0.287 0.351 -0.508) 0.681 28.974 ( -0.311 -0.170 1.123) 1.177 29.143 ( 1.689 1.047 -3.287) 3.841 29.155 ( 11.464 6.488 -10.699) 16.970 29.464 ( -0.225 0.117 -4.103) 4.111 29.474 ( 0.783 0.188 -4.598) 4.668 29.541 ( 0.788 0.472 -4.375) 4.471 29.556 ( 1.893 1.101 -4.655) 5.144 29.729 ( -4.669 -2.470 1.707) 5.551 29.764 ( -0.531 -0.927 9.353) 9.414 29.787 ( 1.312 1.175 10.492) 10.639 30.070 ( -7.755 -4.690 10.633) 13.971 30.085 ( -2.409 -1.215 5.876) 6.466 30.303 ( 8.041 4.677 3.191) 9.835 31.066 ( -2.791 -1.714 -6.394) 7.184 31.154 ( -2.483 -1.345 -4.629) 5.422 ======================= Grid point 45 (11/32) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 15.324 7.233 7.580) 18.564 0.928 ( 15.791 9.726 6.043) 19.506 1.376 ( -9.015 -6.045 5.407) 12.126 1.539 ( -3.628 -0.689 0.223) 3.700 1.672 ( -1.829 1.500 11.401) 11.644 1.810 ( 6.455 0.428 13.800) 15.241 1.876 ( -3.008 0.325 4.296) 5.254 1.956 ( 5.921 -2.482 -0.715) 6.460 2.012 ( 0.571 1.958 2.403) 3.151 2.059 ( 2.302 4.409 -3.182) 5.905 2.095 ( 2.484 -2.717 0.851) 3.779 2.161 ( -1.704 -1.373 -2.843) 3.588 2.203 ( -6.732 8.027 -0.187) 10.478 2.288 ( -0.958 0.805 -1.052) 1.635 2.316 ( 3.674 -4.876 4.510) 7.590 2.343 ( -1.423 -2.405 4.328) 5.152 2.385 ( 5.035 0.890 4.100) 6.553 2.450 ( 2.632 -0.532 3.550) 4.451 2.519 ( 2.239 2.235 10.689) 11.148 2.576 ( 0.311 2.144 6.403) 6.760 2.596 ( 2.964 2.666 6.504) 7.628 2.775 ( -1.814 -0.774 0.611) 2.065 2.813 ( -2.300 -0.796 5.193) 5.735 2.980 ( -1.764 -1.677 7.047) 7.456 3.059 ( 0.557 -0.588 -4.570) 4.641 3.110 ( -4.459 -3.193 3.093) 6.296 3.150 ( -0.010 0.688 4.519) 4.571 3.225 ( -1.808 -1.421 -4.804) 5.326 3.334 ( -1.355 0.390 -3.277) 3.568 3.396 ( -0.904 -1.083 -5.493) 5.671 3.533 ( -2.474 0.262 0.862) 2.633 3.574 ( -4.337 1.257 0.572) 4.552 3.601 ( -0.735 -0.033 -4.780) 4.836 3.620 ( -0.603 -3.708 0.300) 3.769 3.674 ( 0.371 -3.349 4.464) 5.593 3.688 ( 1.723 1.191 -0.704) 2.209 3.805 ( 0.692 -4.302 1.253) 4.533 3.843 ( -3.475 0.777 2.098) 4.133 3.884 ( -0.976 -1.083 4.843) 5.058 3.914 ( -0.179 2.531 -0.674) 2.626 3.958 ( -2.620 0.454 -0.363) 2.684 4.036 ( 1.536 -0.094 -5.322) 5.541 4.044 ( -0.189 0.854 -0.795) 1.182 4.146 ( 2.898 4.394 -2.768) 5.947 4.291 ( -1.332 0.985 -2.436) 2.946 4.321 ( 0.795 -0.436 -2.209) 2.388 4.340 ( -1.061 -5.797 -1.845) 6.175 4.535 ( 0.942 -0.958 -1.135) 1.759 4.630 ( -0.365 0.986 -2.975) 3.155 4.753 ( -0.118 0.407 -6.090) 6.105 4.840 ( -0.290 -0.211 1.942) 1.975 4.911 ( 1.747 1.754 -5.854) 6.356 4.958 ( 5.147 2.882 -1.222) 6.024 5.024 ( 5.427 3.090 -7.524) 9.778 5.166 ( -0.874 -0.539 -0.836) 1.324 5.252 ( 1.875 1.178 -4.349) 4.880 5.281 ( 3.648 2.007 -7.492) 8.571 5.425 ( -1.835 -0.913 -3.015) 3.646 5.545 ( -0.709 -0.454 1.308) 1.556 5.569 ( 0.197 -0.085 1.254) 1.273 5.727 ( -0.590 -0.377 6.934) 6.969 5.765 ( 0.476 -0.296 5.229) 5.258 5.777 ( -1.912 -0.260 5.862) 6.171 5.824 ( -1.399 -1.559 4.631) 5.083 5.876 ( -0.004 0.753 4.542) 4.604 5.996 ( -8.174 -4.936 14.304) 17.198 6.449 ( -0.336 1.269 0.140) 1.320 6.496 ( 1.586 -1.374 -0.366) 2.130 6.582 ( 0.024 0.387 1.013) 1.085 6.738 ( 1.219 3.122 0.051) 3.352 6.865 ( 8.351 2.283 -0.838) 8.698 7.334 ( -7.020 -3.450 -7.422) 10.783 11.556 ( -0.030 -0.013 4.751) 4.751 11.582 ( -0.585 -0.067 1.383) 1.503 11.594 ( -0.341 -0.603 1.896) 2.019 11.643 ( -0.025 0.126 0.117) 0.173 11.894 ( 7.280 4.189 0.085) 8.399 12.053 ( -1.064 -2.259 1.212) 2.776 12.066 ( -2.880 0.120 1.229) 3.133 12.121 ( -0.165 -0.346 0.440) 0.583 12.338 ( -2.542 -1.366 -2.656) 3.922 12.365 ( -4.756 -2.699 -2.103) 5.859 12.576 ( 4.495 2.627 -1.173) 5.337 12.730 ( 0.444 0.166 -2.389) 2.436 15.698 ( -0.245 -0.333 -0.601) 0.730 15.706 ( -0.753 -0.110 -0.179) 0.782 15.714 ( 0.041 -0.129 0.389) 0.412 15.830 ( -0.510 -0.163 0.199) 0.571 15.852 ( -1.884 -1.058 0.115) 2.164 15.951 ( -0.711 0.082 2.136) 2.253 15.976 ( -0.301 -0.561 1.835) 1.942 16.055 ( 0.471 -0.082 2.133) 2.186 16.117 ( -1.234 -0.533 -0.353) 1.390 16.157 ( -0.053 -0.019 -2.194) 2.195 16.251 ( 3.239 1.872 -1.515) 4.037 16.461 ( -2.702 -1.516 -1.314) 3.365 16.486 ( -0.565 -0.247 1.512) 1.633 16.612 ( -1.417 -1.353 -0.568) 2.040 16.753 ( 2.655 -1.562 -0.440) 3.111 16.785 ( -0.983 4.762 -2.688) 5.556 16.824 ( 2.687 0.305 -1.034) 2.895 16.876 ( 1.706 0.338 -2.629) 3.152 26.789 ( -0.641 -0.359 -0.154) 0.751 26.797 ( -0.495 -0.302 -0.143) 0.598 26.818 ( -0.177 -0.085 0.356) 0.406 26.879 ( 0.291 0.189 -0.253) 0.429 26.889 ( 0.503 0.291 -0.082) 0.587 26.889 ( 0.618 0.323 -0.112) 0.706 28.847 ( -0.312 1.422 -0.345) 1.496 28.857 ( 1.198 -1.402 -0.186) 1.854 28.921 ( -0.238 0.381 0.763) 0.885 28.965 ( -0.321 -0.132 0.109) 0.364 29.199 ( 3.196 2.036 -4.110) 5.590 29.296 ( 2.722 1.172 -8.951) 9.429 29.465 ( 0.225 0.489 -1.158) 1.278 29.488 ( 0.565 0.152 -3.302) 3.353 29.562 ( -0.439 -0.362 -1.252) 1.375 29.593 ( 0.825 -0.171 -4.935) 5.006 29.645 ( -1.627 0.147 1.513) 2.227 29.740 ( -0.648 -1.238 6.757) 6.900 29.828 ( 1.766 1.818 9.073) 9.420 29.950 ( -2.847 -2.263 9.653) 10.316 30.021 ( -3.473 -1.746 6.559) 7.624 30.510 ( 10.646 6.337 1.463) 12.475 30.950 ( -7.678 -4.914 -3.849) 9.895 31.108 ( -1.552 -0.566 -7.043) 7.234 ======================= Grid point 46 (12/32) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.000 0.000 8.481) 8.481 1.191 ( -0.000 0.000 4.243) 4.243 1.294 ( 0.000 0.000 -4.267) 4.267 1.391 ( -0.000 -0.000 6.120) 6.120 1.520 ( 0.000 -0.000 2.287) 2.287 1.846 ( 0.000 -0.000 4.421) 4.421 1.999 ( -0.000 -0.000 6.383) 6.383 2.000 ( 0.000 0.000 -1.032) 1.032 2.034 ( -0.000 0.000 -2.523) 2.523 2.076 ( 0.000 0.000 0.324) 0.324 2.132 ( -0.000 0.000 0.784) 0.784 2.146 ( 0.000 -0.000 -0.155) 0.155 2.199 ( -0.000 -0.000 3.178) 3.178 2.234 ( 0.000 0.000 4.574) 4.574 2.319 ( -0.000 0.000 1.426) 1.426 2.333 ( 0.000 -0.000 1.795) 1.795 2.472 ( 0.000 0.000 6.065) 6.065 2.504 ( -0.000 0.000 8.716) 8.716 2.561 ( -0.000 0.000 8.521) 8.521 2.580 ( 0.000 0.000 10.946) 10.946 2.632 ( 0.000 -0.000 5.523) 5.523 2.709 ( 0.000 0.000 -0.293) 0.293 2.770 ( 0.000 0.000 4.541) 4.541 2.968 ( 0.000 0.000 10.572) 10.572 3.015 ( 0.000 0.000 0.921) 0.921 3.057 ( 0.000 0.000 -2.653) 2.653 3.151 ( 0.000 0.000 4.404) 4.404 3.214 ( 0.000 0.000 -5.996) 5.996 3.315 ( 0.000 0.000 -5.963) 5.963 3.400 ( 0.000 0.000 -4.758) 4.758 3.493 ( 0.000 0.000 -0.394) 0.394 3.568 ( 0.000 0.000 1.524) 1.524 3.574 ( 0.000 -0.000 3.963) 3.963 3.586 ( 0.000 0.000 -1.653) 1.653 3.682 ( 0.000 0.000 3.127) 3.127 3.715 ( 0.000 0.000 -0.234) 0.234 3.796 ( 0.000 0.000 3.636) 3.636 3.804 ( 0.000 -0.000 -0.392) 0.392 3.871 ( 0.000 0.000 4.093) 4.093 3.923 ( 0.000 0.000 -1.234) 1.234 3.936 ( 0.000 -0.000 -2.162) 2.162 4.053 ( 0.000 0.000 -7.083) 7.083 4.090 ( 0.000 0.000 -1.144) 1.144 4.151 ( 0.000 0.000 -4.200) 4.200 4.229 ( 0.000 0.000 -2.162) 2.162 4.292 ( 0.000 0.000 -1.573) 1.573 4.405 ( 0.000 0.000 -0.844) 0.844 4.521 ( 0.000 -0.000 -0.590) 0.590 4.653 ( 0.000 0.000 -3.076) 3.076 4.730 ( 0.000 0.000 -6.854) 6.854 4.836 ( 0.000 0.000 1.967) 1.967 4.935 ( 0.000 0.000 -4.736) 4.736 5.046 ( 0.000 0.000 2.144) 2.144 5.065 ( -0.000 -0.000 -8.884) 8.884 5.162 ( 0.000 0.000 -0.424) 0.424 5.273 ( 0.000 0.000 -4.425) 4.425 5.321 ( 0.000 0.000 -5.634) 5.634 5.368 ( -0.000 0.000 2.589) 2.589 5.553 ( 0.000 -0.000 -0.210) 0.210 5.572 ( 0.000 0.000 -0.961) 0.961 5.725 ( 0.000 0.000 6.252) 6.252 5.748 ( 0.000 0.000 6.001) 6.001 5.781 ( 0.000 -0.000 4.784) 4.784 5.796 ( 0.000 0.000 5.289) 5.289 5.879 ( 0.000 0.000 7.749) 7.749 5.914 ( 0.000 0.000 5.723) 5.723 6.462 ( 0.000 -0.000 0.590) 0.590 6.489 ( 0.000 0.000 -0.132) 0.132 6.589 ( 0.000 0.000 0.361) 0.361 6.763 ( 0.000 0.000 -0.331) 0.331 6.983 ( 0.000 0.000 -1.510) 1.510 7.221 ( 0.000 0.000 -5.628) 5.628 11.560 ( 0.000 0.000 4.372) 4.372 11.573 ( 0.000 0.000 2.966) 2.966 11.588 ( 0.000 -0.000 0.804) 0.804 11.644 ( 0.000 0.000 0.075) 0.075 11.995 ( 0.000 0.000 -1.162) 1.162 12.037 ( 0.000 0.000 1.633) 1.633 12.041 ( 0.000 0.000 1.007) 1.007 12.117 ( 0.000 0.000 0.152) 0.152 12.271 ( 0.000 0.000 -1.984) 1.984 12.328 ( 0.000 0.000 -1.562) 1.562 12.632 ( 0.000 0.000 -1.392) 1.392 12.730 ( 0.000 0.000 -2.200) 2.200 15.694 ( 0.000 0.000 -0.889) 0.889 15.699 ( 0.000 0.000 -0.756) 0.756 15.716 ( 0.000 0.000 0.843) 0.843 15.820 ( 0.000 0.000 -0.086) 0.086 15.835 ( 0.000 0.000 0.145) 0.145 15.944 ( 0.000 0.000 2.811) 2.811 15.970 ( 0.000 -0.000 1.905) 1.905 16.060 ( 0.000 0.000 1.960) 1.960 16.103 ( 0.000 0.000 -1.241) 1.241 16.157 ( 0.000 0.000 -2.417) 2.417 16.298 ( 0.000 -0.000 -1.481) 1.481 16.420 ( 0.000 0.000 -1.600) 1.600 16.482 ( 0.000 0.000 1.702) 1.702 16.591 ( 0.000 0.000 0.156) 0.156 16.770 ( 0.000 -0.000 -0.554) 0.554 16.799 ( -0.000 0.000 -2.557) 2.557 16.849 ( 0.000 0.000 -1.215) 1.215 16.889 ( 0.000 0.000 -2.254) 2.254 26.782 ( 0.000 0.000 -0.071) 0.071 26.791 ( 0.000 0.000 -0.164) 0.164 26.816 ( 0.000 0.000 0.434) 0.434 26.882 ( 0.000 0.000 -0.236) 0.236 26.895 ( 0.000 -0.000 -0.027) 0.027 26.896 ( 0.000 0.000 -0.042) 0.042 28.853 ( 0.000 0.000 -0.721) 0.721 28.858 ( 0.000 -0.000 -0.171) 0.171 28.920 ( 0.000 0.000 2.057) 2.057 28.963 ( 0.000 0.000 -0.964) 0.964 29.250 ( 0.000 0.000 -5.281) 5.281 29.313 ( 0.000 0.000 -8.120) 8.120 29.492 ( -0.000 -0.000 -2.872) 2.872 29.494 ( 0.000 0.000 3.905) 3.905 29.497 ( -0.000 -0.000 -0.595) 0.595 29.611 ( 0.000 0.000 -6.133) 6.133 29.648 ( 0.000 0.000 4.500) 4.500 29.733 ( 0.000 0.000 1.903) 1.903 29.855 ( 0.000 0.000 8.211) 8.211 29.928 ( 0.000 0.000 7.763) 7.763 29.968 ( 0.000 0.000 8.284) 8.284 30.745 ( 0.000 0.000 1.397) 1.397 30.746 ( -0.000 -0.000 -3.898) 3.898 31.093 ( 0.000 0.000 -7.601) 7.601 ======================= Grid point 51 (13/32) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 8.429 16.430 6.837) 19.691 0.850 ( 8.884 15.073 10.047) 20.176 1.470 ( -6.568 -4.564 6.711) 10.440 1.498 ( -0.492 -7.348 2.561) 7.798 1.618 ( 12.146 16.503 21.840) 29.947 1.850 ( -6.550 -4.723 1.937) 8.304 1.906 ( -1.103 -5.598 1.120) 5.815 1.950 ( -2.737 2.678 3.063) 4.904 1.989 ( 2.291 0.805 1.295) 2.752 2.022 ( 2.911 1.674 0.207) 3.364 2.062 ( -2.577 -1.654 2.795) 4.146 2.186 ( -0.231 -4.237 -2.078) 4.724 2.194 ( 4.222 1.019 -2.662) 5.094 2.244 ( -1.595 -1.263 -0.352) 2.065 2.339 ( 0.117 3.215 5.082) 6.014 2.385 ( 1.608 4.210 -0.434) 4.528 2.410 ( -1.141 1.732 5.833) 6.190 2.447 ( -4.368 0.042 5.459) 6.992 2.475 ( 5.559 3.436 6.561) 9.261 2.562 ( 3.491 3.388 6.732) 8.306 2.589 ( 1.862 1.440 7.261) 7.633 2.802 ( 1.610 0.568 3.481) 3.877 2.806 ( -2.270 -2.502 4.137) 5.341 2.974 ( -3.047 -3.968 3.666) 6.203 3.057 ( -0.437 -0.189 -4.518) 4.543 3.134 ( 0.565 1.049 4.502) 4.657 3.152 ( -0.857 -2.058 3.876) 4.472 3.223 ( -2.705 -3.966 -4.457) 6.551 3.349 ( 0.621 0.818 -3.478) 3.627 3.424 ( 0.481 0.049 -4.016) 4.045 3.520 ( -2.212 -3.916 -1.611) 4.778 3.571 ( -1.368 -3.786 -1.523) 4.304 3.600 ( 1.148 -2.398 -1.793) 3.207 3.646 ( -1.825 -0.285 0.946) 2.075 3.672 ( 2.268 1.675 -0.775) 2.924 3.729 ( -6.916 -0.058 -0.205) 6.919 3.780 ( -0.695 -3.520 5.571) 6.626 3.863 ( -0.583 0.864 0.461) 1.140 3.879 ( -2.362 -2.413 3.200) 4.652 3.953 ( 4.771 -1.584 -0.912) 5.109 3.993 ( 0.296 -0.561 -1.267) 1.417 4.018 ( -1.588 2.279 -1.828) 3.325 4.029 ( 0.162 -2.289 -0.981) 2.496 4.093 ( 4.667 2.671 -0.049) 5.377 4.245 ( -0.147 1.431 -4.092) 4.338 4.326 ( -0.888 -0.818 -0.940) 1.530 4.373 ( -5.860 -5.079 -2.263) 8.079 4.560 ( -2.127 1.770 -2.349) 3.630 4.604 ( 2.790 -1.235 -3.036) 4.304 4.785 ( 1.951 4.145 -4.449) 6.386 4.841 ( -0.395 -0.331 1.867) 1.937 4.870 ( 1.553 0.609 -7.572) 7.754 4.935 ( 2.792 4.955 -0.877) 5.754 5.002 ( 5.061 8.589 -8.746) 13.262 5.169 ( -0.896 -1.381 -1.340) 2.123 5.249 ( 2.113 2.008 -3.863) 4.839 5.252 ( 1.668 4.582 -8.066) 9.425 5.430 ( 0.333 0.540 -5.539) 5.576 5.536 ( -1.599 -2.932 1.873) 3.829 5.581 ( 0.092 0.443 2.444) 2.485 5.726 ( -0.470 -0.712 6.522) 6.578 5.768 ( 0.551 1.189 5.228) 5.390 5.783 ( -1.663 -3.603 6.392) 7.524 5.840 ( -1.668 -0.960 4.604) 4.990 5.872 ( 0.973 -0.043 4.134) 4.247 6.049 ( -6.599 -11.231 17.040) 21.448 6.438 ( 0.079 -1.160 -0.028) 1.163 6.504 ( 0.438 3.150 -0.264) 3.191 6.576 ( -0.395 -0.957 1.131) 1.533 6.744 ( 5.985 3.899 0.250) 7.148 6.813 ( 0.138 6.594 -0.663) 6.628 7.367 ( -3.292 -6.460 -8.339) 11.050 11.557 ( -0.186 -0.330 4.872) 4.886 11.584 ( -0.039 -0.475 0.627) 0.788 11.597 ( -0.643 -0.452 2.465) 2.587 11.642 ( 0.125 -0.053 -0.029) 0.139 11.854 ( 4.439 7.721 0.570) 8.924 12.058 ( -2.261 -2.649 1.400) 3.754 12.094 ( 0.374 -1.605 0.616) 1.759 12.116 ( -0.996 -0.576 1.068) 1.570 12.342 ( -1.432 -2.671 -2.339) 3.828 12.394 ( -3.158 -5.503 -2.793) 6.932 12.554 ( 3.177 5.466 -1.133) 6.423 12.728 ( 0.436 0.886 -2.516) 2.703 15.701 ( -0.280 -0.177 -0.363) 0.491 15.709 ( 0.231 -0.208 0.162) 0.350 15.716 ( -0.826 -1.087 0.247) 1.387 15.833 ( -0.090 -0.348 0.209) 0.415 15.863 ( -1.362 -2.403 0.328) 2.782 15.960 ( 0.487 -0.250 1.569) 1.662 15.979 ( -0.665 -0.318 1.351) 1.539 16.045 ( -0.542 -0.388 2.846) 2.923 16.124 ( -0.668 -1.369 0.099) 1.527 16.158 ( -0.037 -0.086 -2.055) 2.057 16.233 ( 1.900 3.286 -1.535) 4.094 16.477 ( -1.510 -2.726 -1.232) 3.351 16.492 ( -0.304 -0.636 1.386) 1.555 16.638 ( -1.094 -0.502 -1.386) 1.835 16.700 ( -0.823 -0.860 -1.034) 1.577 16.783 ( 2.518 1.550 -0.089) 2.958 16.838 ( 2.454 3.224 -2.194) 4.607 16.860 ( 0.207 2.571 -3.259) 4.156 26.794 ( -0.396 -0.713 -0.240) 0.850 26.799 ( -0.408 -0.667 -0.112) 0.790 26.819 ( -0.105 -0.215 0.330) 0.408 26.877 ( 0.185 0.293 -0.251) 0.428 26.885 ( 0.479 0.814 -0.149) 0.956 26.887 ( 0.358 0.682 -0.135) 0.782 28.834 ( 0.089 -0.457 -0.691) 0.833 28.866 ( 0.091 1.545 0.691) 1.695 28.924 ( 0.457 -0.043 0.020) 0.459 28.969 ( -0.092 -0.250 0.312) 0.410 29.176 ( 1.706 2.765 -3.975) 5.134 29.284 ( 2.651 5.126 -9.364) 11.000 29.464 ( 0.567 -0.294 -3.480) 3.538 29.475 ( -0.481 0.234 -2.242) 2.305 29.568 ( 0.444 1.416 -3.761) 4.043 29.580 ( 0.791 1.158 -3.898) 4.142 29.661 ( -1.373 -3.380 1.491) 3.941 29.750 ( -1.206 -0.470 7.349) 7.462 29.812 ( 1.605 1.417 10.286) 10.507 29.970 ( -2.916 -4.315 10.231) 11.480 30.039 ( -1.822 -3.500 6.331) 7.460 30.450 ( 6.083 10.299 2.053) 12.136 31.020 ( -2.685 -3.390 -5.868) 7.289 31.089 ( -2.297 -5.072 -5.288) 7.679 ======================= Grid point 52 (14/32) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 7.592 13.725 6.697) 17.055 1.157 ( 10.861 11.668 0.272) 15.943 1.288 ( -7.416 -2.062 4.335) 8.834 1.465 ( 2.639 -5.970 1.623) 6.727 1.582 ( -17.254 -5.562 3.050) 18.383 1.803 ( 4.678 -11.432 -0.331) 12.357 1.901 ( 3.513 3.568 4.204) 6.538 1.983 ( 1.361 5.846 3.112) 6.761 2.007 ( 0.548 0.078 -0.206) 0.590 2.050 ( 4.682 -0.741 4.891) 6.812 2.092 ( -3.511 -5.365 0.839) 6.466 2.168 ( 4.433 -0.230 6.504) 7.874 2.229 ( -3.272 0.062 -0.219) 3.280 2.288 ( 3.438 5.294 0.743) 6.356 2.353 ( -2.591 3.373 3.209) 5.328 2.397 ( -1.233 1.932 1.581) 2.785 2.419 ( 2.835 4.102 2.819) 5.728 2.481 ( 2.600 6.652 6.067) 9.371 2.554 ( 1.264 -0.081 5.134) 5.288 2.603 ( -3.245 1.407 8.670) 9.364 2.642 ( 2.017 2.049 9.626) 10.047 2.765 ( -0.476 -0.986 4.731) 4.856 2.819 ( -5.391 2.284 1.813) 6.130 2.906 ( 3.541 -4.917 10.931) 12.498 3.006 ( -1.467 -4.434 -2.709) 5.400 3.053 ( -3.862 -2.245 -0.093) 4.468 3.131 ( -0.409 -3.400 2.006) 3.969 3.170 ( 1.555 -5.173 -4.705) 7.163 3.367 ( -0.884 3.116 -2.057) 3.837 3.403 ( -1.865 1.361 -4.401) 4.969 3.489 ( 2.746 -4.734 0.560) 5.501 3.554 ( -1.807 1.702 1.874) 3.110 3.607 ( -2.252 -0.962 -3.521) 4.288 3.618 ( -2.043 2.609 2.161) 3.956 3.646 ( 1.718 -0.422 -0.059) 1.770 3.715 ( 0.848 0.318 0.578) 1.074 3.748 ( 0.808 -2.342 3.394) 4.202 3.825 ( 0.114 -3.365 3.747) 5.038 3.851 ( -0.766 -1.007 1.366) 1.862 3.962 ( -3.939 3.708 -2.144) 5.819 4.005 ( -2.622 2.742 -4.153) 5.625 4.035 ( 2.786 0.458 -5.356) 6.055 4.054 ( 3.743 0.408 -0.742) 3.837 4.172 ( -0.414 -1.994 -4.947) 5.350 4.218 ( -2.531 -2.906 -0.679) 3.913 4.268 ( 6.582 -5.497 -1.562) 8.717 4.289 ( -2.420 -2.135 0.726) 3.308 4.583 ( -1.268 1.911 -1.289) 2.631 4.634 ( 2.041 4.111 -3.443) 5.738 4.794 ( -3.641 2.484 -5.618) 7.140 4.832 ( -0.017 -0.472 1.888) 1.946 4.898 ( 2.677 -3.193 -5.184) 6.651 5.050 ( 3.629 6.724 0.809) 7.683 5.106 ( -0.877 4.532 -5.857) 7.458 5.159 ( 0.528 0.244 -0.948) 1.113 5.277 ( 0.192 0.948 -4.173) 4.284 5.311 ( 1.240 0.565 -6.096) 6.246 5.361 ( -2.739 -6.206 2.363) 7.183 5.533 ( 1.369 1.088 -2.312) 2.899 5.584 ( -0.354 0.402 -0.380) 0.657 5.720 ( 0.509 0.113 6.502) 6.522 5.741 ( -0.289 -1.062 5.338) 5.450 5.787 ( -0.870 -1.112 6.026) 6.189 5.807 ( -0.430 0.555 4.977) 5.027 5.874 ( -0.512 -1.394 6.641) 6.805 5.914 ( -1.498 -2.485 7.279) 7.836 6.437 ( 0.750 -1.392 0.714) 1.735 6.519 ( -0.873 2.638 0.097) 2.780 6.576 ( 0.671 -1.008 0.186) 1.225 6.839 ( -3.476 6.950 -0.601) 7.794 6.919 ( 8.242 3.634 -1.406) 9.117 7.226 ( -4.356 -7.978 -5.667) 10.712 11.559 ( 0.268 0.336 4.396) 4.417 11.578 ( -0.627 -0.419 3.352) 3.436 11.582 ( 0.098 -0.558 0.331) 0.656 11.643 ( 0.034 -0.134 -0.146) 0.201 11.995 ( 2.614 5.302 -0.843) 5.972 12.020 ( 0.830 -0.319 1.639) 1.865 12.082 ( -1.822 1.808 1.263) 2.861 12.105 ( 0.602 -1.092 0.126) 1.253 12.268 ( -2.794 -5.577 -2.220) 6.621 12.310 ( -0.456 -3.199 -1.423) 3.531 12.643 ( 1.548 3.976 -1.560) 4.543 12.731 ( -0.324 -0.394 -2.221) 2.279 15.696 ( -0.110 0.143 -0.770) 0.791 15.702 ( -0.318 -0.146 -0.604) 0.698 15.713 ( 0.233 -0.071 0.714) 0.754 15.826 ( -0.691 -0.329 0.022) 0.766 15.832 ( -0.111 -0.800 0.249) 0.845 15.958 ( -0.589 -0.893 2.134) 2.387 15.969 ( -0.314 1.284 1.904) 2.318 16.037 ( 0.815 -1.580 2.285) 2.895 16.107 ( -0.378 -0.420 -0.970) 1.122 16.156 ( -0.001 -0.084 -2.401) 2.403 16.298 ( 1.783 3.098 -1.635) 3.930 16.420 ( -1.610 -2.818 -1.555) 3.599 16.490 ( -0.190 0.646 1.624) 1.758 16.608 ( -1.728 0.893 -0.119) 1.948 16.700 ( 2.449 -3.602 -0.903) 4.448 16.827 ( 0.813 1.364 -0.366) 1.629 16.865 ( -0.891 0.639 -2.005) 2.285 16.892 ( 0.692 2.299 -3.073) 3.900 26.783 ( -0.261 -0.189 -0.119) 0.344 26.790 ( -0.091 -0.421 -0.151) 0.457 26.816 ( -0.046 -0.134 0.455) 0.476 26.881 ( 0.128 0.044 -0.213) 0.252 26.895 ( 0.160 0.357 -0.039) 0.393 26.896 ( 0.115 0.330 -0.050) 0.353 28.833 ( 0.384 -0.856 -0.999) 1.371 28.882 ( -0.135 1.885 0.887) 2.088 28.922 ( -0.261 -0.484 1.854) 1.934 28.969 ( -0.177 0.388 -1.666) 1.719 29.243 ( 2.298 2.982 -5.076) 6.319 29.327 ( -0.460 1.436 -8.060) 8.200 29.469 ( 0.755 -0.314 -0.539) 0.980 29.477 ( 0.812 -1.029 -2.204) 2.564 29.518 ( -2.774 -3.497 2.350) 5.044 29.599 ( 0.758 0.883 -3.505) 3.693 29.674 ( 0.227 2.099 0.052) 2.112 29.728 ( -0.337 -0.301 3.396) 3.426 29.858 ( 1.462 1.322 8.491) 8.716 29.913 ( -0.613 -1.075 9.086) 9.170 29.974 ( -1.834 -3.171 7.684) 8.513 30.668 ( 8.520 10.024 -0.404) 13.161 30.879 ( -10.630 -2.473 -3.320) 11.407 31.037 ( 2.515 -6.950 -6.424) 9.793 ======================= Grid point 53 (15/32) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -14.896 -0.441 6.412) 16.223 1.144 ( -14.352 -2.674 0.776) 14.619 1.317 ( 2.681 6.930 4.492) 8.683 1.416 ( 6.823 -5.399 0.430) 8.711 1.592 ( 10.506 10.355 2.566) 14.973 1.797 ( 6.564 -7.945 1.985) 10.495 1.948 ( -5.954 -4.268 7.342) 10.371 1.973 ( 4.256 -0.716 0.475) 4.342 2.028 ( -2.143 -2.486 1.348) 3.548 2.056 ( -0.633 4.586 2.303) 5.171 2.079 ( -4.766 -5.549 4.283) 8.477 2.113 ( 3.401 -0.043 2.678) 4.329 2.217 ( -2.164 2.276 -2.050) 3.750 2.277 ( -6.560 2.546 -1.529) 7.201 2.362 ( -0.131 2.734 5.239) 5.911 2.386 ( -0.098 -0.902 3.114) 3.243 2.467 ( -2.978 0.357 5.063) 5.884 2.517 ( -4.551 0.279 6.312) 7.787 2.540 ( -1.319 -1.511 3.079) 3.674 2.597 ( -2.979 2.849 7.305) 8.388 2.629 ( -2.747 0.503 8.594) 9.037 2.766 ( 1.426 -0.176 4.148) 4.390 2.786 ( 1.106 5.166 7.548) 9.213 2.919 ( 2.549 -4.058 7.962) 9.293 3.033 ( 4.568 -2.653 -2.842) 5.999 3.055 ( 5.309 3.560 -0.148) 6.394 3.126 ( 2.491 -0.991 2.344) 3.561 3.160 ( 3.653 -4.446 -5.204) 7.758 3.349 ( -2.453 2.665 -1.002) 3.758 3.418 ( -0.329 1.766 -3.560) 3.988 3.488 ( 0.692 -2.934 -1.429) 3.336 3.536 ( -0.028 2.084 1.708) 2.694 3.573 ( -0.053 0.423 -4.390) 4.411 3.661 ( 0.377 2.550 3.261) 4.157 3.672 ( 1.547 -0.854 1.147) 2.107 3.717 ( -0.537 1.354 2.550) 2.936 3.743 ( 2.919 -5.384 1.853) 6.399 3.832 ( 2.833 -1.599 3.826) 5.022 3.854 ( 2.268 0.089 0.887) 2.437 3.932 ( -3.886 5.321 -3.029) 7.251 3.985 ( -2.515 2.623 -2.635) 4.489 4.046 ( -0.895 -0.858 -5.502) 5.639 4.065 ( -2.677 -1.413 -2.412) 3.871 4.141 ( -1.117 -0.688 -1.357) 1.887 4.221 ( 4.179 -3.201 -3.660) 6.412 4.250 ( 4.012 -0.517 -2.383) 4.695 4.350 ( 4.971 -4.319 1.156) 6.686 4.563 ( -2.112 2.416 -1.535) 3.557 4.651 ( -4.033 -0.159 -2.356) 4.673 4.793 ( -0.389 5.521 -6.584) 8.601 4.832 ( 0.455 -0.193 1.932) 1.994 4.889 ( 0.808 -4.342 -4.698) 6.448 5.045 ( -7.017 0.544 0.013) 7.038 5.118 ( -4.913 3.088 -5.781) 8.192 5.154 ( 0.223 -0.805 -0.477) 0.962 5.275 ( -0.784 0.261 -3.946) 4.032 5.309 ( -0.655 -0.678 -6.157) 6.229 5.360 ( 6.109 -0.627 2.242) 6.538 5.538 ( -1.377 -0.824 -3.145) 3.531 5.585 ( -0.116 0.509 0.258) 0.582 5.719 ( -0.288 -0.334 6.683) 6.697 5.745 ( 1.152 -0.558 5.479) 5.626 5.784 ( 0.908 0.561 5.923) 6.018 5.807 ( 0.441 0.570 5.248) 5.297 5.870 ( 0.708 -0.125 5.798) 5.842 5.918 ( 3.268 -0.086 7.795) 8.453 6.431 ( 0.206 -0.921 0.643) 1.142 6.541 ( -0.442 2.672 -0.057) 2.709 6.562 ( -0.008 -2.192 0.449) 2.238 6.811 ( -6.150 4.622 -0.630) 7.719 6.957 ( -5.668 -3.766 -1.429) 6.953 7.214 ( 9.100 0.185 -5.657) 10.717 11.559 ( -0.453 -0.073 4.622) 4.645 11.574 ( 0.471 0.194 1.614) 1.692 11.586 ( 0.749 -0.241 1.959) 2.111 11.642 ( 0.015 -0.071 -0.254) 0.264 11.996 ( -6.407 0.306 -0.895) 6.476 12.022 ( 0.638 -0.920 1.605) 1.957 12.073 ( -0.521 1.994 0.505) 2.122 12.113 ( 0.260 -0.489 1.093) 1.226 12.267 ( 6.244 -0.380 -2.400) 6.701 12.309 ( 2.949 -1.154 -1.376) 3.453 12.642 ( -4.228 0.662 -1.517) 4.540 12.732 ( 0.552 0.055 -2.271) 2.338 15.699 ( 0.044 0.021 -0.601) 0.603 15.699 ( 0.114 0.329 -0.715) 0.796 15.714 ( 0.014 -0.219 0.666) 0.701 15.824 ( 0.503 0.386 0.151) 0.651 15.832 ( 0.760 -0.211 0.171) 0.807 15.951 ( 0.170 0.362 2.138) 2.175 15.974 ( -0.125 0.603 1.874) 1.973 16.040 ( 1.220 -1.586 2.430) 3.147 16.106 ( 0.415 0.196 -1.100) 1.192 16.156 ( 0.067 -0.038 -2.416) 2.417 16.298 ( -3.577 0.005 -1.637) 3.934 16.420 ( 3.231 -0.009 -1.560) 3.588 16.489 ( -0.530 0.507 1.627) 1.785 16.614 ( 0.471 2.037 -0.170) 2.097 16.700 ( 2.151 -4.350 -1.065) 4.968 16.818 ( -2.519 0.713 -0.592) 2.684 16.864 ( -0.532 0.780 -1.076) 1.431 16.898 ( -1.489 0.419 -3.585) 3.905 26.783 ( 0.288 0.131 -0.110) 0.335 26.790 ( 0.420 -0.132 -0.165) 0.470 26.815 ( 0.129 -0.023 0.464) 0.482 26.881 ( -0.116 -0.083 -0.208) 0.252 26.895 ( -0.380 0.029 -0.045) 0.383 26.897 ( -0.332 0.067 -0.052) 0.343 28.831 ( 0.341 -0.635 -0.963) 1.203 28.888 ( -1.077 0.845 1.080) 1.744 28.917 ( 0.272 0.077 1.498) 1.525 28.968 ( -0.299 0.358 -1.579) 1.646 29.240 ( -3.776 -0.369 -5.011) 6.285 29.332 ( -0.838 0.958 -8.043) 8.143 29.464 ( -0.219 -0.852 -1.347) 1.608 29.480 ( 0.507 -1.116 -1.654) 2.059 29.518 ( 4.355 0.636 2.366) 4.996 29.606 ( -0.397 -0.664 -3.697) 3.777 29.660 ( -2.725 1.325 0.885) 3.156 29.738 ( 0.895 0.024 2.315) 2.482 29.845 ( -2.138 -0.284 9.562) 9.802 29.928 ( 0.934 -0.534 8.934) 8.999 29.967 ( 3.907 0.263 7.402) 8.374 30.663 ( -12.764 -2.084 -0.342) 12.937 30.888 ( 7.520 8.041 -3.431) 11.532 31.032 ( 4.496 -5.998 -6.373) 9.839 ======================= Grid point 58 (16/32) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -0.000 -0.000 3.539) 3.539 1.235 ( -4.340 -8.679 2.922) 10.134 1.235 ( 4.340 8.679 2.922) 10.134 1.503 ( -0.000 -0.000 -5.042) 5.042 1.547 ( -2.905 -5.811 3.040) 7.172 1.547 ( 2.905 5.811 3.040) 7.173 1.988 ( 0.000 -0.000 0.849) 0.849 1.992 ( -1.356 -2.713 3.426) 4.576 1.992 ( 1.356 2.713 3.426) 4.576 2.020 ( -0.000 -0.000 -3.247) 3.247 2.105 ( -1.572 -3.144 4.594) 5.784 2.105 ( 1.572 3.144 4.594) 5.784 2.253 ( -0.000 -0.000 2.013) 2.013 2.363 ( 0.000 0.000 8.101) 8.101 2.395 ( -0.478 -0.956 -1.289) 1.674 2.395 ( 0.478 0.956 -1.289) 1.674 2.509 ( -1.640 -3.280 2.084) 4.218 2.509 ( 1.640 3.280 2.084) 4.218 2.567 ( -0.000 -0.000 13.520) 13.520 2.659 ( -1.052 -2.103 10.351) 10.615 2.659 ( 1.052 2.103 10.351) 10.615 2.746 ( 0.000 -0.000 3.609) 3.609 2.849 ( -1.209 -2.418 8.089) 8.529 2.849 ( 1.209 2.418 8.089) 8.529 2.947 ( -0.000 -0.000 -3.530) 3.530 3.062 ( -1.693 -3.385 -2.702) 4.651 3.062 ( 1.693 3.385 -2.702) 4.651 3.079 ( 0.000 0.000 -1.216) 1.216 3.417 ( -0.630 -1.260 -2.879) 3.205 3.417 ( 0.630 1.260 -2.879) 3.205 3.449 ( -0.000 -0.000 3.239) 3.239 3.603 ( -1.346 -2.692 -1.699) 3.456 3.603 ( 1.346 2.692 -1.699) 3.456 3.624 ( -1.674 -3.348 1.246) 3.944 3.624 ( 1.674 3.348 1.246) 3.944 3.693 ( -0.000 -0.000 0.444) 0.444 3.732 ( -0.000 -0.000 1.689) 1.689 3.814 ( -0.641 -1.282 3.622) 3.896 3.814 ( 0.641 1.282 3.622) 3.896 4.020 ( -0.000 -0.000 -8.722) 8.722 4.045 ( -1.466 -2.931 -2.497) 4.120 4.045 ( 1.466 2.931 -2.497) 4.120 4.089 ( -2.386 -4.772 -5.465) 7.638 4.089 ( 2.386 4.772 -5.465) 7.638 4.211 ( -0.695 -1.390 0.573) 1.656 4.211 ( 0.695 1.390 0.573) 1.656 4.241 ( 0.000 0.000 2.548) 2.548 4.582 ( -0.000 -0.000 -3.125) 3.125 4.734 ( -0.000 -0.000 0.921) 0.921 4.826 ( -0.748 -1.497 -6.142) 6.366 4.826 ( 0.748 1.497 -6.142) 6.366 4.827 ( -0.000 0.000 2.010) 2.010 5.139 ( -0.000 -0.000 -1.422) 1.422 5.183 ( 0.000 -0.000 -5.485) 5.485 5.194 ( -3.507 -7.013 1.994) 8.091 5.194 ( 3.507 7.013 1.994) 8.091 5.310 ( -0.358 -0.715 -3.952) 4.032 5.310 ( 0.358 0.715 -3.952) 4.032 5.569 ( -0.851 -1.702 -2.305) 2.989 5.569 ( 0.851 1.702 -2.305) 2.989 5.733 ( 0.000 -0.000 5.691) 5.691 5.741 ( -0.991 -1.981 6.331) 6.708 5.741 ( 0.991 1.981 6.331) 6.708 5.839 ( -0.933 -1.866 5.861) 6.222 5.839 ( 0.933 1.866 5.861) 6.222 5.898 ( -0.000 -0.000 5.116) 5.116 6.425 ( -0.000 -0.000 1.243) 1.243 6.554 ( -0.386 -0.772 0.010) 0.863 6.554 ( 0.386 0.772 0.010) 0.863 6.955 ( -1.676 -3.352 -1.255) 3.952 6.955 ( 1.676 3.352 -1.255) 3.952 7.102 ( 0.000 -0.000 -5.121) 5.121 11.568 ( -0.257 -0.514 4.259) 4.298 11.568 ( 0.257 0.514 4.259) 4.298 11.576 ( 0.000 -0.000 -0.442) 0.442 11.641 ( -0.000 -0.000 -0.469) 0.469 12.002 ( -0.000 -0.000 2.035) 2.035 12.085 ( -0.602 -1.204 -0.685) 1.510 12.085 ( 0.602 1.204 -0.685) 1.510 12.152 ( -2.700 -5.400 -0.024) 6.037 12.152 ( 2.700 5.400 -0.024) 6.037 12.271 ( -0.000 -0.000 -1.650) 1.650 12.706 ( -1.100 -2.201 -1.984) 3.161 12.706 ( 1.100 2.201 -1.984) 3.161 15.700 ( -0.053 -0.106 -0.628) 0.639 15.700 ( 0.053 0.106 -0.628) 0.639 15.712 ( -0.000 -0.000 0.709) 0.709 15.824 ( -0.105 -0.209 0.114) 0.260 15.824 ( 0.105 0.209 0.114) 0.260 15.945 ( -0.000 -0.000 1.992) 1.992 16.002 ( -0.908 -1.816 2.161) 2.965 16.002 ( 0.908 1.816 2.161) 2.965 16.103 ( -0.000 -0.000 -1.080) 1.080 16.155 ( -0.000 -0.000 -2.498) 2.498 16.361 ( -1.535 -3.070 -1.690) 3.826 16.361 ( 1.535 3.070 -1.690) 3.826 16.500 ( -0.000 -0.000 1.598) 1.598 16.639 ( -1.075 -2.150 -0.346) 2.428 16.639 ( 1.075 2.150 -0.346) 2.428 16.854 ( -0.598 -1.196 -0.766) 1.541 16.854 ( 0.598 1.196 -0.766) 1.541 16.919 ( -0.000 -0.000 -3.936) 3.936 26.783 ( -0.089 -0.178 -0.139) 0.243 26.783 ( 0.089 0.178 -0.139) 0.243 26.814 ( -0.000 -0.000 0.518) 0.518 26.881 ( -0.000 -0.000 -0.184) 0.184 26.899 ( -0.015 -0.031 -0.029) 0.045 26.899 ( 0.015 0.031 -0.029) 0.045 28.825 ( -0.000 -0.000 -1.152) 1.152 28.908 ( -0.387 -0.773 1.872) 2.062 28.908 ( 0.387 0.773 1.872) 2.062 28.973 ( -0.000 -0.000 -2.777) 2.777 29.310 ( -1.559 -3.119 -6.572) 7.440 29.310 ( 1.559 3.119 -6.572) 7.440 29.458 ( -0.090 -0.180 -1.092) 1.111 29.458 ( 0.090 0.180 -1.092) 1.111 29.491 ( -0.000 -0.000 2.838) 2.838 29.606 ( -0.000 -0.000 -2.338) 2.338 29.712 ( -0.835 -1.669 0.540) 1.943 29.712 ( 0.835 1.669 0.540) 1.943 29.877 ( -0.000 -0.000 8.400) 8.400 29.919 ( -0.712 -1.424 9.000) 9.139 29.919 ( 0.712 1.424 9.000) 9.139 30.849 ( -2.466 -4.932 -2.002) 5.867 30.849 ( 2.466 4.932 -2.002) 5.867 30.890 ( 0.000 0.000 -6.555) 6.555 ======================= Grid point 86 (17/32) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -0.000 0.000 23.516) 23.516 0.939 ( 0.000 0.000 23.516) 23.516 1.747 ( 0.000 -0.000 -2.431) 2.431 1.747 ( 0.000 0.000 -2.431) 2.431 1.775 ( 0.000 0.000 2.839) 2.839 1.775 ( 0.000 0.000 2.839) 2.839 1.794 ( 0.000 0.000 41.890) 41.890 2.035 ( 0.000 0.000 -5.816) 5.816 2.035 ( 0.000 0.000 -5.816) 5.816 2.141 ( -0.000 0.000 2.707) 2.707 2.183 ( 0.000 -0.000 10.571) 10.571 2.183 ( 0.000 -0.000 10.571) 10.571 2.238 ( 0.000 0.000 0.318) 0.318 2.369 ( -0.000 0.000 1.490) 1.490 2.369 ( 0.000 -0.000 1.490) 1.490 2.432 ( 0.000 0.000 5.577) 5.577 2.484 ( -0.000 0.000 3.641) 3.641 2.484 ( 0.000 0.000 3.641) 3.641 2.485 ( 0.000 0.000 3.250) 3.250 2.683 ( -0.000 0.000 4.352) 4.352 2.683 ( -0.000 -0.000 4.352) 4.352 2.807 ( 0.000 0.000 2.630) 2.630 3.029 ( 0.000 0.000 6.229) 6.229 3.073 ( 0.000 0.000 6.059) 6.059 3.073 ( 0.000 0.000 6.059) 6.059 3.144 ( 0.000 -0.000 -7.131) 7.131 3.144 ( 0.000 0.000 -7.131) 7.131 3.224 ( -0.000 0.000 3.997) 3.997 3.234 ( 0.000 0.000 8.471) 8.471 3.340 ( 0.000 0.000 6.604) 6.604 3.430 ( 0.000 0.000 -7.154) 7.154 3.430 ( 0.000 0.000 -7.154) 7.154 3.637 ( 0.000 0.000 -4.960) 4.960 3.657 ( -0.000 0.000 -9.043) 9.043 3.657 ( 0.000 0.000 -9.043) 9.043 3.785 ( 0.000 0.000 -0.067) 0.067 3.911 ( 0.000 0.000 2.443) 2.443 3.911 ( 0.000 0.000 2.443) 2.443 4.009 ( 0.000 0.000 1.669) 1.669 4.009 ( -0.000 0.000 1.669) 1.669 4.039 ( 0.000 0.000 -4.114) 4.114 4.064 ( -0.000 0.000 2.108) 2.108 4.064 ( -0.000 0.000 2.108) 2.108 4.092 ( 0.000 0.000 3.493) 3.493 4.092 ( 0.000 0.000 3.493) 3.493 4.173 ( 0.000 0.000 -13.707) 13.707 4.444 ( 0.000 0.000 5.004) 5.004 4.569 ( 0.000 0.000 -2.391) 2.391 4.569 ( -0.000 0.000 -2.391) 2.391 4.571 ( -0.000 -0.000 -1.601) 1.601 4.571 ( 0.000 -0.000 -1.601) 1.601 4.587 ( 0.000 0.000 -9.925) 9.925 4.912 ( -0.000 0.000 3.929) 3.929 4.912 ( 0.000 0.000 3.929) 3.929 4.963 ( 0.000 -0.000 -7.829) 7.829 5.163 ( -0.000 0.000 -3.487) 3.487 5.163 ( 0.000 -0.000 -3.487) 3.487 5.171 ( 0.000 0.000 -12.079) 12.079 5.642 ( 0.000 0.000 3.729) 3.729 5.668 ( -0.000 0.000 3.250) 3.250 5.836 ( 0.000 0.000 5.079) 5.079 5.836 ( 0.000 0.000 5.079) 5.079 5.914 ( 0.000 0.000 2.625) 2.625 5.914 ( 0.000 0.000 2.625) 2.625 6.154 ( 0.000 0.000 13.779) 13.779 6.400 ( -0.000 0.000 -0.813) 0.813 6.486 ( -0.000 0.000 0.312) 0.312 6.636 ( 0.000 0.000 2.307) 2.307 6.636 ( -0.000 0.000 2.307) 2.307 6.718 ( 0.000 0.000 -0.200) 0.200 6.718 ( 0.000 0.000 -0.200) 0.200 7.145 ( 0.000 0.000 -13.431) 13.431 11.608 ( 0.000 -0.000 1.047) 1.047 11.608 ( -0.000 0.000 1.047) 1.047 11.644 ( 0.000 0.000 0.058) 0.058 11.644 ( -0.000 0.000 0.058) 0.058 11.789 ( 0.000 0.000 11.274) 11.274 12.158 ( 0.000 0.000 1.845) 1.845 12.158 ( 0.000 0.000 1.845) 1.845 12.257 ( 0.000 0.000 4.963) 4.963 12.332 ( -0.000 0.000 -3.301) 3.301 12.332 ( 0.000 -0.000 -3.301) 3.301 12.422 ( -0.000 0.000 -7.724) 7.724 12.616 ( 0.000 0.000 -5.302) 5.302 15.718 ( -0.000 0.000 1.379) 1.379 15.718 ( 0.000 0.000 1.379) 1.379 15.837 ( -0.000 -0.000 -0.659) 0.659 15.837 ( -0.000 0.000 -0.659) 0.659 15.959 ( -0.000 0.000 0.689) 0.689 15.984 ( 0.000 0.000 1.194) 1.194 15.984 ( 0.000 0.000 1.194) 1.194 16.025 ( -0.000 0.000 -2.277) 2.277 16.102 ( 0.000 -0.000 -3.275) 3.275 16.102 ( 0.000 0.000 -3.275) 3.275 16.348 ( 0.000 0.000 4.260) 4.260 16.509 ( -0.000 -0.000 -1.579) 1.579 16.565 ( 0.000 0.000 1.706) 1.706 16.565 ( -0.000 0.000 1.706) 1.706 16.698 ( 0.000 0.000 0.403) 0.403 16.703 ( 0.000 -0.000 -2.297) 2.297 16.703 ( 0.000 0.000 -2.297) 2.297 16.724 ( -0.000 0.000 -0.410) 0.410 26.821 ( -0.000 0.000 0.118) 0.118 26.827 ( 0.000 0.000 0.341) 0.341 26.827 ( 0.000 0.000 0.341) 0.341 26.829 ( -0.000 -0.000 -0.090) 0.090 26.860 ( -0.000 0.000 -0.547) 0.547 26.860 ( 0.000 -0.000 -0.547) 0.547 28.841 ( 0.000 -0.000 0.354) 0.354 28.841 ( -0.000 0.000 0.354) 0.354 28.899 ( 0.000 0.000 -0.911) 0.911 28.899 ( -0.000 0.000 -0.911) 0.911 29.046 ( -0.000 0.000 2.113) 2.113 29.071 ( 0.000 0.000 -2.263) 2.263 29.389 ( 0.000 0.000 -3.047) 3.047 29.389 ( 0.000 0.000 -3.047) 3.047 29.442 ( 0.000 0.000 -4.797) 4.797 29.442 ( -0.000 0.000 -4.797) 4.797 29.810 ( 0.000 0.000 3.321) 3.321 29.987 ( 0.000 0.000 11.477) 11.477 29.987 ( 0.000 -0.000 11.477) 11.477 30.200 ( 0.000 -0.000 1.933) 1.933 30.268 ( -0.000 0.000 2.473) 2.473 30.268 ( -0.000 -0.000 2.473) 2.473 30.951 ( -0.000 0.000 -6.233) 6.233 31.120 ( -0.000 -0.000 -4.514) 4.514 ======================= Grid point 87 (18/32) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -1.173 -0.583 22.393) 22.431 1.003 ( 5.477 3.030 20.643) 21.571 1.624 ( -6.591 -4.344 1.441) 8.024 1.641 ( -5.835 -2.620 0.059) 6.396 1.849 ( 3.169 2.315 2.224) 4.511 1.860 ( 3.649 1.414 -0.038) 3.914 1.966 ( -2.477 -3.233 -0.128) 4.075 1.996 ( 9.638 7.888 24.092) 27.121 2.039 ( 2.541 0.790 2.542) 3.680 2.108 ( -5.654 -3.816 6.217) 9.229 2.149 ( -0.981 0.408 0.782) 1.319 2.175 ( 0.682 -0.813 4.342) 4.470 2.197 ( -4.277 -1.214 2.356) 5.032 2.348 ( -1.677 -1.391 1.592) 2.698 2.373 ( -1.648 -0.508 3.064) 3.516 2.419 ( -1.738 2.720 5.020) 5.969 2.460 ( 3.637 -2.017 5.131) 6.605 2.488 ( 2.705 -1.016 3.031) 4.188 2.570 ( 2.687 4.744 2.525) 6.008 2.674 ( 0.534 -0.575 5.979) 6.030 2.708 ( 1.357 0.963 6.748) 6.950 2.821 ( 0.074 0.541 1.167) 1.288 2.987 ( -1.212 -0.115 6.610) 6.722 2.995 ( -3.632 -3.418 2.876) 5.758 3.076 ( -0.129 0.746 3.593) 3.672 3.148 ( 0.587 -2.422 -3.240) 4.088 3.194 ( 0.803 3.433 -2.262) 4.188 3.252 ( 2.592 1.536 1.277) 3.272 3.305 ( 3.291 0.880 5.861) 6.780 3.344 ( 0.425 1.283 3.889) 4.117 3.458 ( 1.114 -0.446 -6.584) 6.692 3.489 ( 3.514 2.284 -7.435) 8.535 3.590 ( -1.122 -0.497 -0.741) 1.433 3.620 ( -3.201 -0.922 -2.528) 4.182 3.681 ( 2.627 0.236 -6.454) 6.973 3.741 ( -4.120 -2.588 -1.118) 4.992 3.898 ( -1.311 -2.331 3.181) 4.156 3.920 ( -3.775 -1.545 0.580) 4.120 3.929 ( -1.078 2.234 -1.842) 3.089 3.997 ( 1.035 -2.102 0.977) 2.539 4.005 ( -2.857 -2.253 3.743) 5.220 4.041 ( -1.502 -1.711 0.657) 2.370 4.049 ( -1.251 -0.434 0.541) 1.431 4.065 ( -4.414 1.568 2.157) 5.157 4.142 ( 4.099 1.928 -2.502) 5.175 4.202 ( 2.752 0.587 -10.187) 10.568 4.427 ( -7.042 -4.116 -2.897) 8.656 4.523 ( -0.175 -2.422 -0.348) 2.453 4.578 ( 0.018 4.020 -1.397) 4.256 4.599 ( 3.256 0.243 -6.292) 7.089 4.647 ( 9.501 4.814 -2.616) 10.967 4.705 ( 5.257 3.605 -5.644) 8.514 4.906 ( -0.453 -0.240 3.915) 3.948 4.940 ( 2.721 1.561 3.476) 4.682 5.012 ( 4.298 2.416 -7.106) 8.649 5.143 ( -0.839 -0.499 -4.751) 4.850 5.170 ( 0.617 0.366 -4.307) 4.366 5.226 ( 4.052 2.341 -8.863) 10.023 5.633 ( -0.888 -0.408 3.255) 3.399 5.645 ( -1.871 -1.183 2.962) 3.698 5.840 ( 0.310 0.456 5.232) 5.260 5.854 ( 1.432 0.474 5.642) 5.840 5.914 ( -0.200 0.111 3.168) 3.176 5.923 ( 0.753 0.276 2.962) 3.069 6.087 ( -5.844 -3.362 13.124) 14.755 6.418 ( -0.258 -0.083 0.258) 0.374 6.455 ( -1.117 -0.902 -0.562) 1.542 6.517 ( -12.555 -6.918 3.128) 14.672 6.629 ( -0.313 -1.129 2.430) 2.698 6.694 ( 2.577 3.519 2.312) 4.936 6.742 ( 3.281 0.609 -0.502) 3.375 7.190 ( 1.219 0.761 -13.490) 13.566 11.604 ( -0.390 -0.215 0.938) 1.038 11.625 ( 0.831 0.411 1.199) 1.516 11.643 ( 0.175 0.204 0.142) 0.304 11.654 ( 0.692 0.350 2.240) 2.370 11.822 ( 3.059 1.773 7.923) 8.676 12.129 ( -2.226 -1.474 1.766) 3.201 12.150 ( -1.163 -0.193 1.898) 2.235 12.173 ( -3.856 -2.553 2.354) 5.189 12.318 ( -1.391 -0.760 -3.688) 4.014 12.368 ( -2.064 -1.184 -6.152) 6.596 12.449 ( 4.835 2.778 -1.316) 5.729 12.639 ( 1.711 0.986 -4.756) 5.150 15.713 ( -0.386 -0.296 1.250) 1.341 15.722 ( 0.355 0.290 1.551) 1.617 15.779 ( -3.857 -2.265 0.810) 4.546 15.836 ( -0.189 -0.077 -0.563) 0.598 15.914 ( -2.841 -1.638 0.633) 3.340 15.986 ( 0.151 0.065 1.446) 1.455 16.006 ( 0.698 0.498 1.400) 1.641 16.037 ( 0.750 0.347 -2.497) 2.631 16.102 ( -0.023 -0.021 -2.901) 2.901 16.122 ( 1.529 0.889 -3.440) 3.868 16.276 ( -4.257 -2.446 5.609) 7.455 16.485 ( -2.207 -1.267 -1.990) 3.231 16.541 ( -1.256 -0.663 2.190) 2.611 16.602 ( 1.498 0.655 -0.433) 1.691 16.695 ( 0.161 0.546 -2.510) 2.574 16.714 ( 1.147 0.336 -1.906) 2.250 16.759 ( 2.256 1.359 -0.600) 2.701 16.767 ( 4.194 2.373 -1.170) 4.959 26.803 ( -0.943 -0.542 0.004) 1.088 26.809 ( -0.827 -0.481 -0.080) 0.960 26.828 ( 0.044 0.029 0.492) 0.495 26.863 ( 1.429 0.801 -0.120) 1.643 26.864 ( 0.439 0.280 -0.491) 0.716 26.871 ( 0.817 0.468 -0.294) 0.986 28.839 ( -0.232 0.304 0.150) 0.411 28.852 ( 0.924 -0.165 0.698) 1.170 28.901 ( 0.338 0.574 -1.024) 1.221 28.978 ( 3.851 2.121 -1.784) 4.745 29.061 ( 2.801 1.546 -0.834) 3.306 29.082 ( 1.070 0.666 -2.698) 2.978 29.400 ( 0.824 1.152 -2.580) 2.943 29.404 ( 1.582 0.187 -2.839) 3.255 29.455 ( 1.054 0.903 -4.372) 4.587 29.463 ( 2.111 0.980 -4.626) 5.178 29.765 ( -3.756 -2.154 3.449) 5.536 29.952 ( -3.054 -1.848 9.270) 9.933 30.000 ( 1.135 0.753 11.498) 11.578 30.183 ( -1.459 -0.996 3.396) 3.828 30.211 ( -4.502 -2.479 4.794) 7.028 30.349 ( 6.661 3.859 1.184) 7.789 30.935 ( -1.502 -0.883 -5.797) 6.053 31.073 ( -3.981 -2.288 -4.402) 6.361 ======================= Grid point 88 (19/32) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 9.936 5.764 13.344) 17.607 1.141 ( 6.837 3.540 14.567) 16.476 1.472 ( -6.670 -4.873 4.756) 9.531 1.527 ( -5.388 -1.836 -1.519) 5.891 1.771 ( -12.188 -3.505 1.900) 12.823 1.927 ( 4.633 -3.182 -2.777) 6.269 1.937 ( 2.109 1.157 -0.564) 2.471 1.971 ( -4.220 -3.235 3.022) 6.116 2.021 ( 0.341 -0.473 -1.846) 1.936 2.097 ( -3.373 -1.958 0.791) 3.980 2.154 ( 1.290 0.522 -1.046) 1.741 2.170 ( -1.799 0.747 4.459) 4.866 2.281 ( -0.748 6.331 10.330) 12.139 2.335 ( 1.755 4.369 9.441) 10.550 2.355 ( 1.242 -1.032 1.091) 1.949 2.444 ( 1.340 -4.743 5.347) 7.272 2.505 ( 8.714 2.095 10.052) 13.467 2.540 ( 4.124 1.490 5.709) 7.199 2.656 ( 1.891 4.488 1.752) 5.176 2.713 ( 3.440 -0.393 6.710) 7.550 2.741 ( 1.132 1.871 8.060) 8.352 2.798 ( -2.773 1.288 1.839) 3.568 2.941 ( 0.885 -3.204 -0.206) 3.330 2.993 ( -0.759 1.603 6.505) 6.742 3.100 ( 0.299 -1.667 1.951) 2.584 3.118 ( -1.928 2.550 1.108) 3.384 3.183 ( -2.229 -2.196 -1.766) 3.594 3.247 ( -2.999 -4.277 7.409) 9.065 3.319 ( -1.207 1.552 1.033) 2.221 3.343 ( 1.792 -0.376 1.636) 2.456 3.511 ( -2.395 1.012 -3.033) 3.995 3.538 ( 1.388 1.520 0.272) 2.077 3.563 ( 1.908 2.051 -3.430) 4.428 3.619 ( 1.892 -1.243 0.424) 2.303 3.673 ( -0.732 1.221 -1.047) 1.768 3.727 ( 3.964 -3.855 -0.103) 5.530 3.823 ( -1.359 -4.480 0.283) 4.690 3.875 ( -4.264 2.863 -1.352) 5.310 3.897 ( -5.667 0.103 2.582) 6.228 3.913 ( -1.876 -3.249 -3.430) 5.084 3.974 ( -3.001 -2.925 2.521) 4.891 4.005 ( -0.723 0.780 2.314) 2.546 4.030 ( 0.367 2.300 -0.326) 2.352 4.072 ( 0.919 0.002 -4.853) 4.939 4.197 ( -1.073 5.526 -6.217) 8.387 4.268 ( -0.492 -5.501 -3.751) 6.676 4.317 ( 3.475 0.422 0.163) 3.505 4.500 ( 1.284 -2.979 -2.766) 4.263 4.570 ( -1.229 -0.317 -3.153) 3.399 4.626 ( -1.693 1.881 -6.798) 7.253 4.795 ( 4.341 1.333 -5.469) 7.108 4.846 ( 5.050 4.359 -5.052) 8.368 4.896 ( -0.384 -0.145 3.488) 3.512 5.024 ( 4.239 2.266 1.352) 4.993 5.119 ( 2.260 2.074 -5.437) 6.243 5.139 ( 3.131 0.674 -2.847) 4.285 5.187 ( 1.011 0.926 -4.877) 5.067 5.332 ( 4.894 2.835 -5.664) 8.004 5.593 ( -3.154 -0.348 2.952) 4.334 5.609 ( -0.751 -1.793 2.355) 3.054 5.852 ( 0.000 0.829 5.409) 5.472 5.874 ( 1.145 -1.407 5.543) 5.832 5.899 ( -2.549 0.184 5.615) 6.169 5.930 ( -0.628 -2.249 6.616) 7.016 5.968 ( -2.140 0.322 5.898) 6.283 6.191 ( -11.980 -7.212 6.256) 15.319 6.452 ( 0.291 1.727 0.135) 1.756 6.484 ( 2.055 -0.665 -0.862) 2.326 6.613 ( -0.502 -0.553 2.346) 2.462 6.740 ( 0.183 2.528 0.031) 2.535 6.847 ( 7.117 1.806 -0.766) 7.382 7.159 ( -3.925 -1.739 -10.478) 11.323 11.595 ( -0.410 -0.187 0.688) 0.822 11.623 ( -0.358 -0.466 0.789) 0.984 11.658 ( 0.329 0.652 1.802) 1.945 11.667 ( 0.628 0.065 4.897) 4.938 11.909 ( 4.515 2.685 2.206) 5.698 12.084 ( -1.045 -1.442 2.014) 2.688 12.096 ( -3.120 -0.215 1.718) 3.568 12.140 ( -0.226 -1.195 1.564) 1.982 12.267 ( -3.339 -1.662 -4.830) 6.102 12.314 ( -2.074 -1.154 -3.261) 4.033 12.553 ( 4.089 2.342 -1.018) 4.821 12.670 ( 0.886 0.495 -3.858) 3.989 15.701 ( -0.483 -0.587 1.040) 1.288 15.715 ( -1.730 -0.650 1.156) 2.180 15.738 ( 0.824 0.401 2.141) 2.328 15.830 ( -0.434 -0.168 -0.337) 0.574 15.855 ( -2.293 -1.319 0.279) 2.660 15.992 ( 0.356 0.437 2.238) 2.308 16.012 ( -0.044 0.019 1.845) 1.845 16.051 ( 0.875 0.032 -2.955) 3.082 16.100 ( -0.093 -0.079 -2.163) 2.166 16.131 ( -1.566 -0.759 -0.662) 1.861 16.234 ( 1.111 0.693 0.973) 1.631 16.424 ( -3.150 -1.802 -2.672) 4.506 16.527 ( -0.206 0.008 2.841) 2.849 16.606 ( -0.353 -0.634 0.122) 0.736 16.718 ( 1.013 1.081 -3.520) 3.819 16.737 ( 1.017 0.418 -2.000) 2.283 16.808 ( 1.989 1.147 -0.789) 2.428 16.830 ( 1.620 0.872 -1.876) 2.628 26.787 ( -0.546 -0.316 -0.067) 0.634 26.793 ( -0.575 -0.331 -0.212) 0.697 26.829 ( 0.010 0.008 0.777) 0.777 26.872 ( 0.324 0.194 -0.488) 0.617 26.887 ( 0.686 0.417 -0.077) 0.807 26.887 ( 0.654 0.348 -0.075) 0.744 28.839 ( -0.375 0.759 -0.276) 0.891 28.854 ( 0.343 -1.270 -0.277) 1.344 28.929 ( 1.417 1.598 0.635) 2.229 28.991 ( -0.822 -0.634 1.861) 2.131 29.117 ( 1.974 1.128 -4.104) 4.692 29.149 ( 2.967 1.534 -6.673) 7.462 29.424 ( 0.847 0.930 -2.431) 2.737 29.449 ( 2.621 1.204 -0.885) 3.017 29.487 ( 1.639 0.713 -4.639) 4.971 29.539 ( 4.767 2.870 -2.495) 6.098 29.670 ( -4.370 -2.409 2.141) 5.430 29.859 ( -5.340 -3.169 4.283) 7.543 30.032 ( 1.484 1.056 11.401) 11.546 30.119 ( -2.640 -2.570 7.617) 8.461 30.143 ( -2.478 -0.592 6.086) 6.597 30.517 ( 8.314 4.891 -1.357) 9.741 30.878 ( -4.161 -2.632 -3.016) 5.774 30.981 ( -3.572 -1.899 -5.617) 6.922 ======================= Grid point 89 (20/32) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.000 0.000 13.122) 13.122 1.224 ( -0.000 -0.000 1.891) 1.891 1.356 ( -0.000 0.000 7.519) 7.519 1.438 ( 0.000 -0.000 0.014) 0.014 1.606 ( -0.000 -0.000 4.990) 4.990 1.922 ( 0.000 0.000 2.420) 2.420 1.946 ( -0.000 0.000 -5.237) 5.237 1.992 ( -0.000 -0.000 0.391) 0.391 2.023 ( -0.000 0.000 -2.144) 2.144 2.041 ( 0.000 -0.000 -1.907) 1.907 2.146 ( 0.000 0.000 4.701) 4.701 2.176 ( 0.000 0.000 0.000) 0.000 2.278 ( -0.000 0.000 1.851) 1.851 2.355 ( 0.000 0.000 -1.197) 1.197 2.382 ( 0.000 -0.000 9.497) 9.497 2.412 ( 0.000 0.000 6.995) 6.995 2.570 ( 0.000 -0.000 3.820) 3.820 2.692 ( 0.000 0.000 5.196) 5.196 2.699 ( 0.000 0.000 9.220) 9.220 2.735 ( 0.000 -0.000 3.825) 3.825 2.771 ( -0.000 -0.000 5.237) 5.237 2.777 ( 0.000 0.000 5.830) 5.830 2.919 ( 0.000 0.000 11.801) 11.801 2.995 ( 0.000 0.000 0.267) 0.267 3.068 ( 0.000 0.000 5.219) 5.219 3.099 ( 0.000 -0.000 -1.608) 1.608 3.134 ( 0.000 -0.000 -4.215) 4.215 3.235 ( 0.000 0.000 11.802) 11.802 3.303 ( 0.000 0.000 4.809) 4.809 3.365 ( -0.000 0.000 2.129) 2.129 3.473 ( 0.000 0.000 -1.498) 1.498 3.510 ( 0.000 -0.000 -2.451) 2.451 3.610 ( 0.000 0.000 3.390) 3.390 3.688 ( 0.000 0.000 -1.565) 1.565 3.698 ( 0.000 -0.000 0.980) 0.980 3.728 ( -0.000 -0.000 0.408) 0.408 3.786 ( -0.000 0.000 -1.813) 1.813 3.812 ( 0.000 0.000 -5.781) 5.781 3.861 ( 0.000 0.000 1.580) 1.580 3.899 ( 0.000 0.000 -2.166) 2.166 3.902 ( -0.000 -0.000 0.065) 0.065 3.999 ( 0.000 0.000 1.203) 1.203 4.060 ( 0.000 -0.000 -4.690) 4.690 4.095 ( 0.000 0.000 -0.037) 0.037 4.189 ( 0.000 -0.000 -1.445) 1.445 4.219 ( 0.000 0.000 -4.439) 4.439 4.389 ( 0.000 0.000 -1.053) 1.053 4.493 ( 0.000 -0.000 -3.021) 3.021 4.583 ( 0.000 -0.000 -7.728) 7.728 4.588 ( -0.000 0.000 -3.715) 3.715 4.837 ( 0.000 -0.000 -4.945) 4.945 4.889 ( 0.000 0.000 3.321) 3.321 4.913 ( 0.000 0.000 -6.473) 6.473 5.073 ( 0.000 0.000 0.141) 0.141 5.131 ( 0.000 0.000 -3.742) 3.742 5.169 ( 0.000 -0.000 -5.988) 5.988 5.237 ( 0.000 0.000 -1.120) 1.120 5.383 ( -0.000 0.000 -1.183) 1.183 5.573 ( 0.000 0.000 2.030) 2.030 5.583 ( 0.000 -0.000 1.437) 1.437 5.842 ( 0.000 0.000 5.704) 5.704 5.863 ( 0.000 -0.000 5.258) 5.258 5.881 ( -0.000 0.000 5.624) 5.624 5.910 ( 0.000 0.000 6.609) 6.609 6.000 ( -0.000 -0.000 4.504) 4.504 6.022 ( 0.000 0.000 4.742) 4.742 6.476 ( 0.000 -0.000 0.821) 0.821 6.488 ( 0.000 0.000 0.000) 0.000 6.607 ( 0.000 0.000 1.777) 1.777 6.754 ( 0.000 0.000 -0.727) 0.727 6.946 ( 0.000 0.000 -2.210) 2.210 7.086 ( 0.000 -0.000 -8.109) 8.109 11.590 ( 0.000 -0.000 0.539) 0.539 11.617 ( 0.000 0.000 0.761) 0.761 11.663 ( 0.000 0.000 2.512) 2.512 11.672 ( 0.000 0.000 5.584) 5.584 11.973 ( 0.000 0.000 -0.706) 0.706 12.063 ( 0.000 0.000 1.169) 1.169 12.076 ( 0.000 0.000 2.276) 2.276 12.128 ( 0.000 0.000 0.893) 0.893 12.221 ( 0.000 -0.000 -2.950) 2.950 12.290 ( 0.000 0.000 -2.450) 2.450 12.602 ( 0.000 0.000 -1.513) 1.513 12.676 ( 0.000 0.000 -3.354) 3.354 15.693 ( 0.000 0.000 0.928) 0.928 15.699 ( 0.000 0.000 0.860) 0.860 15.753 ( -0.000 -0.000 3.141) 3.141 15.816 ( 0.000 0.000 -0.455) 0.455 15.834 ( 0.000 0.000 -0.271) 0.271 16.000 ( 0.000 0.000 2.679) 2.679 16.010 ( 0.000 0.000 2.200) 2.200 16.065 ( 0.000 0.000 -3.517) 3.517 16.095 ( 0.000 0.000 1.375) 1.375 16.103 ( -0.000 -0.000 -2.326) 2.326 16.266 ( 0.000 -0.000 -1.491) 1.491 16.377 ( 0.000 0.000 -2.988) 2.988 16.527 ( 0.000 0.000 3.049) 3.049 16.598 ( 0.000 0.000 0.586) 0.586 16.732 ( 0.000 -0.000 -3.910) 3.910 16.748 ( -0.000 0.000 -2.091) 2.091 16.833 ( 0.000 -0.000 -0.597) 0.597 16.843 ( 0.000 0.000 -2.154) 2.154 26.781 ( 0.000 0.000 -0.043) 0.043 26.787 ( 0.000 0.000 -0.259) 0.259 26.829 ( 0.000 0.000 0.909) 0.909 26.876 ( 0.000 0.000 -0.479) 0.479 26.894 ( -0.000 -0.000 -0.002) 0.002 26.895 ( 0.000 0.000 -0.020) 0.020 28.840 ( 0.000 0.000 -0.551) 0.551 28.849 ( 0.000 -0.000 -0.737) 0.737 28.962 ( 0.000 0.000 1.086) 1.086 28.967 ( -0.000 -0.000 2.614) 2.614 29.145 ( 0.000 0.000 -5.384) 5.384 29.173 ( 0.000 0.000 -6.569) 6.569 29.437 ( 0.000 0.000 -2.432) 2.432 29.501 ( 0.000 0.000 -4.492) 4.492 29.502 ( -0.000 -0.000 1.626) 1.626 29.557 ( 0.000 0.000 1.831) 1.831 29.679 ( -0.000 0.000 -0.987) 0.987 29.757 ( 0.000 0.000 -0.564) 0.564 30.050 ( 0.000 0.000 10.789) 10.789 30.095 ( 0.000 0.000 10.009) 10.009 30.108 ( 0.000 0.000 6.303) 6.303 30.652 ( 0.000 0.000 -6.051) 6.051 30.784 ( 0.000 0.000 2.569) 2.569 30.946 ( 0.000 0.000 -6.832) 6.832 ======================= Grid point 94 (21/32) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 4.128 6.996 16.475) 18.368 1.110 ( 3.971 7.510 15.898) 18.026 1.523 ( -5.608 -5.935 1.174) 8.249 1.546 ( -1.300 -6.615 1.963) 7.022 1.808 ( -0.151 -6.402 -1.277) 6.530 1.907 ( -4.951 -1.395 1.403) 5.331 1.947 ( 0.143 3.185 -1.471) 3.511 2.006 ( -1.341 -1.373 -0.422) 1.965 2.029 ( -3.866 -5.693 1.996) 7.165 2.103 ( -1.634 -2.698 1.229) 3.386 2.144 ( -0.697 -0.269 -1.024) 1.267 2.176 ( 1.825 0.232 4.656) 5.007 2.232 ( 7.293 5.690 17.159) 19.494 2.313 ( 3.628 0.779 10.321) 10.968 2.389 ( 2.174 3.987 2.197) 5.045 2.428 ( -0.291 2.875 4.633) 5.460 2.504 ( -5.351 4.968 3.294) 8.011 2.539 ( -0.482 1.615 4.835) 5.121 2.594 ( 6.613 -0.765 4.360) 7.958 2.682 ( 0.500 2.964 4.427) 5.351 2.744 ( 1.650 2.111 8.685) 9.089 2.844 ( 3.259 0.471 -1.947) 3.825 2.947 ( -4.227 0.486 9.882) 10.760 3.002 ( 2.188 0.185 0.620) 2.282 3.047 ( -1.666 -1.087 3.480) 4.008 3.115 ( -0.832 -3.887 -1.955) 4.430 3.206 ( 0.320 -0.130 2.071) 2.099 3.269 ( -4.181 -4.366 6.661) 8.995 3.354 ( 1.010 2.700 3.077) 4.216 3.370 ( 6.192 3.853 -3.141) 7.941 3.428 ( -3.161 0.017 -5.070) 5.975 3.550 ( 0.696 -0.536 -1.594) 1.820 3.588 ( 2.355 -4.431 0.414) 5.035 3.613 ( 0.134 2.450 -0.368) 2.481 3.651 ( -2.868 2.169 -3.219) 4.826 3.710 ( -1.941 0.696 -1.972) 2.853 3.840 ( -4.009 -2.973 -0.827) 5.059 3.889 ( 0.473 -3.555 0.502) 3.621 3.919 ( 1.931 -4.203 0.001) 4.625 3.957 ( -4.270 -1.418 2.466) 5.131 3.968 ( -2.276 -0.298 0.808) 2.433 4.011 ( 0.017 -3.168 -0.593) 3.223 4.028 ( 1.192 -2.551 1.189) 3.057 4.078 ( 1.138 1.842 -2.203) 3.089 4.138 ( 1.836 -1.382 -5.726) 6.170 4.287 ( 0.396 7.062 -4.479) 8.372 4.334 ( -3.037 -5.188 0.463) 6.029 4.509 ( -3.532 0.926 -2.767) 4.582 4.535 ( 0.867 -1.920 -3.972) 4.496 4.671 ( 3.320 1.154 -7.603) 8.376 4.750 ( 0.340 4.026 -4.009) 5.692 4.831 ( 6.568 8.875 -4.380) 11.878 4.898 ( -0.270 -0.568 3.884) 3.935 5.004 ( 2.933 5.228 1.937) 6.300 5.089 ( 2.956 4.986 -5.670) 8.108 5.134 ( -0.309 0.127 -3.645) 3.661 5.180 ( 0.449 0.506 -5.145) 5.189 5.302 ( 3.044 5.253 -6.940) 9.221 5.588 ( -2.035 -4.139 3.078) 5.545 5.630 ( -0.803 -0.894 2.275) 2.573 5.845 ( 0.656 0.305 5.627) 5.674 5.876 ( -0.469 1.376 5.424) 5.615 5.907 ( 0.422 -1.439 5.480) 5.681 5.931 ( -0.714 0.572 3.752) 3.862 5.988 ( -2.599 -5.545 9.436) 11.249 6.263 ( -7.951 -13.405 6.295) 16.809 6.438 ( 0.680 0.028 0.037) 0.681 6.494 ( 0.894 2.921 -0.902) 3.185 6.610 ( -1.096 -1.238 2.473) 2.974 6.753 ( 5.505 1.801 0.288) 5.800 6.799 ( -0.628 6.210 -0.370) 6.253 7.175 ( -1.462 -3.174 -11.457) 11.978 11.593 ( -0.449 -0.816 0.620) 1.119 11.635 ( -0.687 -0.075 -0.122) 0.702 11.645 ( 1.009 0.476 2.668) 2.892 11.665 ( 0.196 0.595 4.257) 4.303 11.886 ( 2.845 4.829 3.573) 6.647 12.091 ( -1.793 -2.258 1.960) 3.486 12.117 ( 0.272 -2.292 1.820) 2.939 12.145 ( -1.557 -0.358 1.890) 2.475 12.278 ( -1.854 -3.585 -4.686) 6.184 12.324 ( -1.711 -3.020 -4.254) 5.490 12.531 ( 2.881 5.024 -0.946) 5.868 12.665 ( 0.761 1.340 -4.104) 4.383 15.706 ( -0.495 -0.343 1.089) 1.245 15.725 ( -0.043 -1.343 1.544) 2.047 15.734 ( -0.710 -0.399 1.611) 1.805 15.833 ( -0.065 -0.263 -0.424) 0.503 15.870 ( -1.505 -2.611 0.508) 3.056 15.992 ( 0.461 0.527 1.850) 1.979 16.008 ( -0.029 -0.197 1.582) 1.595 16.046 ( 0.009 0.643 -2.638) 2.715 16.101 ( -0.052 -0.044 -2.355) 2.356 16.137 ( -0.165 -0.410 -1.822) 1.875 16.230 ( -0.349 -0.702 2.801) 2.909 16.441 ( -1.825 -3.189 -2.531) 4.462 16.530 ( -0.009 -0.231 2.685) 2.695 16.619 ( -0.277 0.634 -0.370) 0.785 16.674 ( -0.041 -0.960 -1.761) 2.006 16.766 ( 1.578 2.568 -3.984) 4.996 16.785 ( 1.088 2.019 -0.289) 2.312 16.820 ( 1.319 2.369 -1.493) 3.096 26.790 ( -0.380 -0.659 -0.084) 0.766 26.797 ( -0.430 -0.743 -0.174) 0.876 26.829 ( 0.010 0.013 0.711) 0.711 26.870 ( 0.208 0.352 -0.481) 0.632 26.883 ( 0.574 0.989 -0.105) 1.148 26.884 ( 0.430 0.761 -0.126) 0.883 28.825 ( -0.266 -0.781 -0.123) 0.834 28.887 ( -0.865 2.713 1.107) 3.055 28.903 ( 2.280 -0.370 -1.251) 2.627 28.996 ( -0.360 -0.416 1.627) 1.718 29.098 ( 1.038 1.962 -3.638) 4.261 29.139 ( 2.502 4.479 -6.207) 8.053 29.412 ( 0.948 0.887 -1.945) 2.338 29.434 ( 0.593 1.826 -1.878) 2.685 29.491 ( 1.611 2.557 -3.932) 4.959 29.502 ( 1.999 3.609 -4.136) 5.842 29.696 ( -2.673 -4.772 2.822) 6.155 29.890 ( -2.831 -4.714 5.744) 7.952 30.023 ( 1.131 1.602 11.530) 11.696 30.129 ( -2.646 -3.452 6.248) 7.613 30.164 ( -1.030 -2.610 6.230) 6.833 30.469 ( 4.882 8.343 -0.571) 9.683 30.906 ( -1.369 -2.069 -4.908) 5.499 30.996 ( -3.057 -5.526 -4.348) 7.667 ======================= Grid point 95 (22/32) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 9.901 11.728 8.980) 17.782 1.235 ( 2.868 5.324 8.751) 10.637 1.378 ( -5.455 -4.549 4.664) 8.498 1.464 ( -3.420 -4.016 -0.858) 5.344 1.676 ( -10.997 -5.503 5.465) 13.457 1.790 ( 7.057 -11.534 0.170) 13.523 1.950 ( -0.890 1.510 0.217) 1.766 1.992 ( 0.267 0.614 -0.909) 1.129 2.003 ( -1.445 2.980 -1.160) 3.509 2.073 ( -0.378 -1.121 -0.211) 1.201 2.131 ( 0.824 -2.335 0.771) 2.594 2.193 ( -0.670 0.165 -1.065) 1.269 2.283 ( 2.643 -2.377 3.966) 5.326 2.377 ( -2.762 3.205 4.323) 6.049 2.444 ( -4.294 3.144 3.570) 6.408 2.472 ( -1.824 4.250 8.116) 9.341 2.501 ( 6.022 2.121 4.130) 7.603 2.624 ( 1.357 -4.413 2.495) 5.248 2.646 ( 7.331 6.509 8.921) 13.255 2.737 ( 1.218 4.080 4.862) 6.463 2.809 ( 1.348 3.060 6.134) 6.986 2.884 ( -5.460 5.021 3.194) 8.076 2.917 ( 1.581 0.495 9.511) 9.654 2.973 ( -1.389 -4.831 1.716) 5.311 3.048 ( 4.166 -2.565 2.031) 5.297 3.077 ( -1.282 -3.027 3.007) 4.455 3.145 ( -3.868 -2.358 3.346) 5.631 3.203 ( 0.862 -2.234 9.360) 9.661 3.347 ( -4.177 2.908 0.807) 5.153 3.381 ( -0.004 2.559 2.614) 3.658 3.502 ( 2.630 -3.566 -1.710) 4.750 3.532 ( -3.295 -0.740 -1.318) 3.625 3.586 ( -1.430 0.297 3.243) 3.557 3.605 ( 6.609 -0.316 -3.766) 7.613 3.665 ( 0.654 2.260 -0.357) 2.380 3.722 ( -0.880 -1.834 -1.011) 2.271 3.770 ( 1.508 0.229 -1.384) 2.060 3.857 ( -0.567 -3.250 -1.332) 3.558 3.877 ( -2.984 -2.176 -1.301) 3.915 3.913 ( -0.574 -1.634 0.073) 1.733 3.932 ( -3.034 2.946 -0.279) 4.238 3.971 ( -1.247 -2.893 -3.825) 4.955 4.029 ( 1.929 -2.649 -3.197) 4.578 4.075 ( 1.632 -2.080 -3.272) 4.207 4.198 ( 1.277 0.838 -1.166) 1.921 4.250 ( -4.038 -0.716 1.241) 4.284 4.316 ( 2.656 -0.836 1.946) 3.397 4.524 ( 0.635 -2.582 -4.442) 5.177 4.546 ( 1.700 7.807 -6.554) 10.334 4.675 ( -4.580 1.803 -6.971) 8.534 4.797 ( 3.286 -1.360 -3.799) 5.204 4.890 ( -0.082 -0.376 3.833) 3.853 4.970 ( 0.463 7.537 -5.444) 9.309 5.088 ( 1.181 4.277 -0.791) 4.507 5.128 ( 0.128 0.113 -3.221) 3.225 5.167 ( 0.151 0.723 -6.062) 6.107 5.218 ( 3.436 2.499 -1.689) 4.572 5.380 ( 0.582 0.737 -1.297) 1.601 5.520 ( 1.126 -4.500 1.304) 4.818 5.594 ( -1.570 -1.917 0.654) 2.562 5.844 ( -0.623 -0.794 5.447) 5.540 5.857 ( -0.618 -0.355 6.848) 6.885 5.900 ( -0.429 -1.253 5.727) 5.879 5.910 ( -0.343 1.451 5.668) 5.861 5.979 ( 1.995 0.040 4.360) 4.795 6.045 ( -5.711 -6.809 5.104) 10.248 6.461 ( 1.002 0.434 1.899) 2.190 6.522 ( -0.750 3.034 0.117) 3.128 6.588 ( 0.322 -1.959 1.446) 2.456 6.820 ( -3.501 5.632 -1.796) 6.870 6.887 ( 7.381 2.657 -1.593) 8.005 7.090 ( -3.072 -5.969 -8.236) 10.625 11.580 ( 0.066 -0.986 0.234) 1.015 11.625 ( -0.438 0.230 -0.131) 0.512 11.659 ( 0.341 -0.050 3.619) 3.635 11.669 ( 0.145 -0.023 5.510) 5.512 11.979 ( 2.031 4.453 -0.427) 4.913 12.062 ( 0.449 -0.785 2.563) 2.718 12.104 ( -3.350 -0.087 0.432) 3.379 12.117 ( 0.845 0.135 1.354) 1.602 12.216 ( -0.911 -3.325 -2.829) 4.460 12.273 ( -0.532 -3.075 -2.442) 3.962 12.609 ( 1.377 3.256 -1.755) 3.947 12.676 ( -0.062 -0.082 -3.374) 3.376 15.697 ( -0.250 0.198 0.983) 1.033 15.705 ( -0.602 -0.254 0.942) 1.146 15.745 ( 0.731 0.173 2.814) 2.912 15.824 ( -0.983 -0.453 -0.272) 1.116 15.833 ( -0.243 -0.823 -0.127) 0.867 16.001 ( 0.166 -0.969 2.265) 2.469 16.011 ( 0.016 1.525 2.406) 2.848 16.053 ( 0.758 0.220 -2.767) 2.877 16.096 ( -0.694 -1.251 -0.015) 1.431 16.106 ( -0.684 -1.014 -1.378) 1.843 16.263 ( 1.671 2.368 -1.697) 3.358 16.378 ( -1.799 -3.043 -2.945) 4.601 16.534 ( -0.070 0.673 3.016) 3.091 16.609 ( -1.043 0.804 0.213) 1.334 16.676 ( 1.850 -2.785 -1.549) 3.685 16.795 ( -0.826 2.809 -4.459) 5.335 16.825 ( 1.457 0.771 -0.659) 1.776 16.844 ( 0.092 0.326 -1.692) 1.725 26.781 ( -0.183 -0.211 -0.090) 0.293 26.786 ( -0.146 -0.407 -0.218) 0.484 26.829 ( 0.005 -0.017 0.909) 0.909 26.875 ( 0.124 0.103 -0.450) 0.479 26.895 ( 0.191 0.379 -0.015) 0.425 26.896 ( 0.161 0.374 -0.035) 0.408 28.817 ( 0.314 -1.055 -0.425) 1.180 28.887 ( -1.215 2.340 -1.163) 2.881 28.945 ( 2.012 0.322 1.283) 2.408 28.975 ( -1.128 -1.019 2.406) 2.846 29.141 ( 1.293 1.900 -5.196) 5.682 29.185 ( -0.045 1.428 -6.832) 6.980 29.435 ( 0.571 0.541 -1.418) 1.622 29.466 ( 2.196 0.153 0.340) 2.227 29.519 ( -0.613 2.097 -3.086) 3.781 29.567 ( -0.084 -0.937 1.105) 1.451 29.647 ( 2.687 1.559 -2.406) 3.929 29.783 ( -4.324 -4.715 0.790) 6.446 30.055 ( 0.412 1.323 10.884) 10.972 30.082 ( 0.083 -0.842 8.622) 8.663 30.120 ( -1.580 -1.949 7.681) 8.080 30.634 ( 5.384 7.096 -4.016) 9.771 30.831 ( -5.760 -1.963 -1.038) 6.173 30.916 ( 0.557 -5.046 -5.295) 7.336 ======================= Grid point 96 (23/32) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -14.267 -2.538 8.001) 16.552 1.244 ( -6.758 -0.463 9.310) 11.513 1.410 ( 6.190 5.797 5.536) 10.128 1.429 ( 5.705 -1.989 0.307) 6.049 1.634 ( 7.620 3.553 1.690) 8.576 1.839 ( 10.007 -8.798 2.542) 13.565 1.971 ( 0.622 0.452 -2.055) 2.194 1.990 ( 0.208 1.537 0.953) 1.820 2.005 ( -2.347 0.246 -1.156) 2.628 2.049 ( 0.426 1.176 -1.020) 1.614 2.149 ( 1.396 -2.355 -1.802) 3.278 2.195 ( 1.093 2.138 4.887) 5.445 2.242 ( -3.619 -2.192 1.527) 4.498 2.384 ( -4.937 2.014 8.919) 10.391 2.399 ( -0.133 4.447 1.494) 4.694 2.476 ( -0.936 2.645 6.294) 6.891 2.576 ( -0.134 -1.522 1.342) 2.033 2.605 ( 1.732 -4.713 5.266) 7.276 2.675 ( -11.130 -4.223 9.010) 14.930 2.730 ( -3.511 2.578 6.284) 7.646 2.779 ( -1.991 1.358 6.546) 6.976 2.850 ( -3.087 4.769 3.312) 6.576 2.935 ( 4.839 -1.395 1.902) 5.384 2.976 ( -0.918 0.379 0.782) 1.264 3.040 ( 1.001 1.340 7.355) 7.543 3.086 ( 1.456 -4.151 0.373) 4.414 3.172 ( 5.221 -0.742 8.714) 10.186 3.197 ( 2.539 -1.218 7.903) 8.390 3.354 ( -1.280 5.616 1.988) 6.094 3.398 ( -1.086 2.505 1.559) 3.144 3.447 ( -0.934 -2.672 -1.614) 3.258 3.510 ( 1.755 0.146 -1.750) 2.483 3.574 ( -1.475 -1.169 1.154) 2.208 3.653 ( -0.955 -3.319 -1.408) 3.730 3.690 ( -0.215 2.144 -0.098) 2.157 3.758 ( 0.423 -4.279 -2.754) 5.106 3.768 ( 6.081 -2.748 -1.265) 6.792 3.826 ( -0.329 0.907 -0.893) 1.314 3.860 ( 0.931 3.642 -3.255) 4.973 3.914 ( 2.248 0.608 2.209) 3.209 3.937 ( -0.326 2.682 -1.867) 3.284 3.962 ( 2.401 0.351 -0.766) 2.544 4.030 ( -0.156 -3.825 -3.497) 5.185 4.067 ( 1.979 -1.749 -5.515) 6.115 4.177 ( -4.162 -0.456 1.000) 4.304 4.244 ( 3.068 3.078 1.519) 4.603 4.357 ( 2.528 -3.516 -0.204) 4.335 4.513 ( 0.280 -0.860 -3.389) 3.507 4.583 ( -5.955 -1.096 -5.665) 8.292 4.641 ( 0.317 7.139 -8.734) 11.285 4.805 ( 0.130 -3.209 -3.168) 4.511 4.889 ( 0.316 -0.089 3.861) 3.875 4.961 ( -7.304 3.514 -5.377) 9.727 5.096 ( -4.201 1.531 -1.304) 4.658 5.124 ( -0.730 -0.559 -3.384) 3.506 5.177 ( 0.761 0.749 -5.885) 5.981 5.208 ( -4.812 -2.112 -1.361) 5.429 5.381 ( -0.989 -0.150 -1.303) 1.642 5.512 ( 3.099 -2.687 1.096) 4.246 5.600 ( 2.598 -0.065 0.633) 2.675 5.852 ( 1.563 0.398 6.815) 7.003 5.855 ( -0.036 -0.420 5.793) 5.809 5.901 ( 1.387 0.811 5.650) 5.875 5.915 ( 0.083 0.290 6.354) 6.361 5.957 ( -1.289 -0.899 3.345) 3.696 6.056 ( 8.002 0.844 5.343) 9.658 6.454 ( -1.424 -0.184 1.938) 2.412 6.537 ( -1.702 1.868 -0.392) 2.558 6.583 ( 1.838 -1.551 1.987) 3.120 6.793 ( -4.936 4.010 -1.385) 6.508 6.923 ( -4.822 -3.528 -2.053) 6.318 7.078 ( 6.991 0.118 -8.262) 10.824 11.580 ( 0.801 -0.536 0.249) 0.996 11.627 ( 0.224 0.465 -0.272) 0.583 11.656 ( -0.397 -0.262 3.807) 3.837 11.671 ( 0.066 -0.194 5.474) 5.478 11.979 ( -5.048 0.466 -0.543) 5.099 12.059 ( 0.855 -0.410 2.031) 2.241 12.090 ( 0.484 1.302 1.277) 1.886 12.142 ( 0.298 0.667 1.860) 1.998 12.207 ( 3.563 -1.050 -3.617) 5.184 12.273 ( 2.858 -1.027 -2.378) 3.857 12.609 ( -3.496 0.433 -1.733) 3.926 12.676 ( 0.111 0.007 -3.408) 3.410 15.700 ( 0.209 0.039 0.948) 0.971 15.702 ( 0.292 0.649 1.050) 1.268 15.744 ( -0.518 -0.517 2.703) 2.800 15.824 ( 0.801 0.623 -0.208) 1.036 15.833 ( 0.854 -0.191 -0.132) 0.885 15.996 ( 0.109 -0.244 2.518) 2.532 16.012 ( -0.792 0.374 1.737) 1.946 16.061 ( -0.704 -0.809 -2.898) 3.090 16.092 ( 2.243 0.162 0.898) 2.422 16.105 ( 0.700 0.134 -1.726) 1.867 16.262 ( -2.915 -0.255 -1.723) 3.395 16.377 ( 3.524 0.041 -2.941) 4.590 16.533 ( -0.630 0.423 2.991) 3.086 16.613 ( 0.132 1.409 0.200) 1.429 16.673 ( 1.290 -3.134 -1.678) 3.782 16.794 ( -2.075 2.090 -3.392) 4.492 16.825 ( -1.372 -0.817 -2.034) 2.586 16.844 ( -0.298 0.053 -1.229) 1.266 26.781 ( 0.275 0.052 -0.089) 0.293 26.786 ( 0.425 -0.077 -0.218) 0.483 26.829 ( 0.011 -0.013 0.910) 0.910 26.875 ( -0.156 -0.054 -0.447) 0.477 26.895 ( -0.422 0.026 -0.019) 0.424 26.896 ( -0.400 0.044 -0.036) 0.404 28.816 ( 0.652 -0.736 -0.390) 1.058 28.893 ( -0.838 2.453 -1.736) 3.120 28.936 ( -1.743 -1.606 1.897) 3.035 28.978 ( 1.345 0.223 2.339) 2.707 29.140 ( -2.258 -0.125 -5.011) 5.498 29.188 ( -1.115 0.668 -7.097) 7.215 29.433 ( -1.010 -0.238 -1.195) 1.583 29.463 ( -1.046 -1.373 -0.182) 1.736 29.533 ( -2.103 1.192 -3.134) 3.958 29.558 ( 1.498 -0.434 1.247) 1.997 29.646 ( -2.733 -1.503 -2.045) 3.730 29.784 ( 6.254 1.354 0.685) 6.435 30.052 ( -1.368 0.247 11.408) 11.492 30.092 ( 0.700 -0.992 7.332) 7.432 30.113 ( 2.502 0.935 8.460) 8.872 30.632 ( -8.811 -1.025 -3.859) 9.674 30.836 ( 4.669 4.141 -1.301) 6.375 30.913 ( 3.960 -3.225 -5.183) 7.276 ======================= Grid point 101 (24/32) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -0.000 -0.000 4.842) 4.842 1.327 ( -2.026 -4.053 5.870) 7.415 1.327 ( 2.026 4.053 5.870) 7.415 1.433 ( -0.000 -0.000 -2.153) 2.153 1.608 ( -1.268 -2.537 4.579) 5.386 1.608 ( 1.268 2.537 4.579) 5.386 1.963 ( -0.000 -0.000 -1.711) 1.711 2.009 ( 0.000 -0.000 0.550) 0.550 2.074 ( -1.106 -2.213 2.854) 3.777 2.074 ( 1.106 2.213 2.854) 3.777 2.109 ( -2.448 -4.895 -3.078) 6.279 2.109 ( 2.448 4.895 -3.078) 6.279 2.303 ( -0.000 -0.000 4.062) 4.062 2.432 ( -0.726 -1.452 4.173) 4.478 2.432 ( 0.726 1.452 4.173) 4.478 2.513 ( -0.000 -0.000 7.407) 7.407 2.561 ( -0.904 -1.808 2.516) 3.227 2.561 ( 0.904 1.808 2.516) 3.227 2.734 ( -0.000 -0.000 -5.777) 5.777 2.810 ( 0.000 -0.000 4.833) 4.833 2.833 ( -0.544 -1.088 6.031) 6.153 2.833 ( 0.544 1.088 6.031) 6.153 2.969 ( -1.739 -3.479 2.816) 4.802 2.969 ( 1.739 3.479 2.816) 4.802 2.997 ( -0.000 0.000 13.385) 13.385 3.103 ( -1.312 -2.625 9.841) 10.270 3.103 ( 1.312 2.625 9.841) 10.270 3.109 ( 0.000 -0.000 6.303) 6.303 3.405 ( -0.408 -0.815 1.311) 1.597 3.405 ( 0.408 0.815 1.311) 1.597 3.472 ( 0.000 -0.000 -0.026) 0.026 3.546 ( -2.486 -4.972 -1.616) 5.789 3.546 ( 2.486 4.972 -1.616) 5.789 3.659 ( -2.207 -4.414 1.108) 5.057 3.659 ( 2.207 4.414 1.108) 5.057 3.673 ( 0.000 0.000 -3.325) 3.325 3.747 ( -0.000 -0.000 -2.782) 2.782 3.864 ( -0.000 -0.000 -6.586) 6.586 3.868 ( -0.997 -1.993 1.213) 2.537 3.868 ( 0.997 1.993 1.213) 2.537 3.960 ( -0.695 -1.390 -5.683) 5.891 3.960 ( 0.695 1.390 -5.683) 5.891 4.016 ( -1.309 -2.618 -2.402) 3.787 4.016 ( 1.309 2.618 -2.402) 3.787 4.236 ( -0.500 -1.000 2.805) 3.020 4.236 ( 0.500 1.000 2.805) 3.020 4.289 ( 0.000 -0.000 3.114) 3.114 4.497 ( -0.000 -0.000 -5.355) 5.355 4.673 ( -1.132 -2.265 -9.769) 10.092 4.673 ( 1.132 2.265 -9.769) 10.092 4.765 ( -0.000 -0.000 2.587) 2.587 4.886 ( -0.000 -0.000 4.137) 4.137 5.057 ( -0.000 -0.000 -5.123) 5.123 5.132 ( -0.000 0.000 -1.961) 1.961 5.154 ( -0.864 -1.727 -6.153) 6.448 5.154 ( 0.864 1.727 -6.153) 6.448 5.297 ( -2.950 -5.901 3.068) 7.276 5.297 ( 2.950 5.901 3.068) 7.276 5.531 ( -1.811 -3.623 -2.153) 4.587 5.531 ( 1.811 3.623 -2.153) 4.587 5.853 ( 0.000 0.000 6.554) 6.554 5.858 ( -0.771 -1.542 5.910) 6.156 5.858 ( 0.771 1.542 5.910) 6.156 5.954 ( -1.119 -2.238 5.455) 6.002 5.954 ( 1.119 2.238 5.455) 6.002 5.983 ( -0.000 -0.000 3.222) 3.222 6.474 ( 0.000 -0.000 4.400) 4.400 6.557 ( -0.210 -0.420 0.250) 0.532 6.557 ( 0.210 0.420 0.250) 0.532 6.927 ( -1.220 -2.440 -1.623) 3.175 6.927 ( 1.220 2.440 -1.623) 3.175 6.968 ( 0.000 0.000 -8.970) 8.970 11.569 ( -0.000 -0.000 -0.072) 0.072 11.626 ( 0.000 -0.000 -1.195) 1.195 11.664 ( -0.211 -0.422 5.391) 5.411 11.664 ( 0.211 0.422 5.391) 5.411 12.053 ( 0.000 -0.000 3.194) 3.194 12.061 ( -1.513 -3.026 -1.890) 3.875 12.061 ( 1.513 3.026 -1.890) 3.875 12.160 ( -0.997 -1.993 0.921) 2.411 12.160 ( 0.997 1.993 0.921) 2.411 12.230 ( -0.000 -0.000 -2.609) 2.609 12.659 ( -0.833 -1.667 -2.709) 3.288 12.659 ( 0.833 1.667 -2.709) 3.288 15.702 ( -0.071 -0.142 0.965) 0.978 15.702 ( 0.071 0.142 0.965) 0.978 15.745 ( -0.000 -0.000 3.127) 3.127 15.822 ( -0.155 -0.311 -0.322) 0.473 15.822 ( 0.155 0.311 -0.322) 0.473 15.990 ( -0.000 -0.000 2.502) 2.502 16.047 ( -0.994 -1.989 2.448) 3.307 16.047 ( 0.994 1.989 2.448) 3.307 16.062 ( -0.000 0.000 -4.263) 4.263 16.103 ( -0.000 -0.000 -2.002) 2.002 16.317 ( -1.470 -2.940 -2.805) 4.321 16.317 ( 1.470 2.940 -2.805) 4.321 16.543 ( -0.000 -0.000 3.091) 3.091 16.632 ( -0.754 -1.508 -0.411) 1.735 16.632 ( 0.754 1.508 -0.411) 1.735 16.824 ( -0.000 -0.000 -5.817) 5.817 16.838 ( -0.349 -0.697 -0.771) 1.097 16.838 ( 0.349 0.697 -0.771) 1.097 26.780 ( -0.065 -0.129 -0.157) 0.213 26.780 ( 0.065 0.129 -0.157) 0.213 26.828 ( -0.000 -0.000 0.972) 0.972 26.876 ( -0.000 -0.000 -0.420) 0.420 26.899 ( -0.013 -0.026 -0.008) 0.030 26.899 ( 0.013 0.026 -0.008) 0.030 28.808 ( -0.000 -0.000 -0.458) 0.458 28.913 ( -0.000 -0.000 -3.451) 3.451 28.955 ( -0.507 -1.015 2.967) 3.176 28.955 ( 0.507 1.015 2.967) 3.176 29.181 ( -0.816 -1.632 -6.465) 6.717 29.181 ( 0.816 1.632 -6.465) 6.717 29.452 ( -0.555 -1.109 0.759) 1.454 29.452 ( 0.555 1.109 0.759) 1.454 29.524 ( -0.000 -0.000 0.590) 0.590 29.570 ( -0.000 -0.000 -1.476) 1.476 29.700 ( -1.686 -3.371 -2.531) 4.540 29.700 ( 1.686 3.371 -2.531) 4.540 30.081 ( -0.333 -0.665 7.678) 7.714 30.081 ( 0.333 0.665 7.678) 7.714 30.081 ( 0.000 0.000 12.766) 12.766 30.737 ( 0.000 -0.000 -9.339) 9.339 30.822 ( -1.007 -2.014 -0.577) 2.324 30.822 ( 1.007 2.014 -0.577) 2.324 ======================= Grid point 129 (25/32) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -0.000 0.000 19.220) 19.220 1.343 ( 0.000 0.000 19.220) 19.220 1.631 ( 0.000 0.000 -10.920) 10.920 1.631 ( 0.000 0.000 -10.920) 10.920 1.840 ( -0.000 0.000 4.028) 4.028 1.840 ( 0.000 0.000 4.028) 4.028 1.925 ( 0.000 0.000 -5.301) 5.301 1.925 ( 0.000 0.000 -5.301) 5.301 2.196 ( 0.000 0.000 2.812) 2.812 2.231 ( 0.000 0.000 -0.418) 0.418 2.378 ( -0.000 0.000 8.235) 8.235 2.378 ( 0.000 0.000 8.235) 8.235 2.392 ( 0.000 0.000 13.998) 13.998 2.401 ( 0.000 -0.000 1.945) 1.945 2.401 ( 0.000 0.000 1.945) 1.945 2.478 ( 0.000 -0.000 -0.401) 0.401 2.502 ( 0.000 0.000 1.127) 1.127 2.502 ( 0.000 0.000 1.127) 1.127 2.617 ( 0.000 0.000 15.955) 15.955 2.632 ( 0.000 -0.000 -8.495) 8.495 2.632 ( 0.000 0.000 -8.495) 8.495 2.837 ( -0.000 -0.000 -2.330) 2.330 3.111 ( 0.000 0.000 2.924) 2.924 3.146 ( 0.000 0.000 5.934) 5.934 3.146 ( 0.000 0.000 5.934) 5.934 3.195 ( 0.000 0.000 -5.665) 5.665 3.232 ( 0.000 0.000 6.843) 6.843 3.232 ( 0.000 -0.000 6.843) 6.843 3.306 ( 0.000 0.000 -3.252) 3.252 3.306 ( -0.000 0.000 -3.252) 3.252 3.406 ( 0.000 0.000 9.958) 9.958 3.467 ( 0.000 0.000 -11.045) 11.045 3.467 ( -0.000 0.000 -11.045) 11.045 3.479 ( -0.000 0.000 5.642) 5.642 3.609 ( -0.000 0.000 0.674) 0.674 3.712 ( -0.000 0.000 -10.668) 10.668 3.942 ( 0.000 0.000 1.652) 1.652 3.942 ( -0.000 0.000 1.652) 1.652 3.948 ( 0.000 0.000 -4.640) 4.640 3.959 ( 0.000 0.000 -3.687) 3.687 3.981 ( 0.000 0.000 -2.366) 2.366 3.981 ( 0.000 0.000 -2.366) 2.366 4.134 ( -0.000 0.000 2.795) 2.795 4.134 ( 0.000 0.000 2.795) 2.795 4.145 ( 0.000 0.000 1.538) 1.538 4.145 ( 0.000 -0.000 1.538) 1.538 4.481 ( 0.000 0.000 -1.904) 1.904 4.481 ( -0.000 0.000 -0.417) 0.417 4.540 ( -0.000 0.000 -0.578) 0.578 4.540 ( 0.000 -0.000 -0.578) 0.578 4.546 ( 0.000 -0.000 -1.020) 1.020 4.546 ( -0.000 0.000 -1.020) 1.020 4.878 ( 0.000 0.000 -0.139) 0.139 4.965 ( -0.000 0.000 -8.856) 8.856 4.995 ( -0.000 0.000 4.819) 4.819 4.995 ( 0.000 0.000 4.819) 4.819 5.086 ( -0.000 0.000 -4.687) 4.687 5.086 ( -0.000 0.000 -4.687) 4.687 5.698 ( 0.000 0.000 2.063) 2.063 5.710 ( 0.000 0.000 0.931) 0.931 5.914 ( 0.000 0.000 2.968) 2.968 5.914 ( 0.000 0.000 2.968) 2.968 5.941 ( -0.000 0.000 0.060) 0.060 5.941 ( 0.000 0.000 0.060) 0.060 6.352 ( 0.000 0.000 4.843) 4.843 6.386 ( 0.000 0.000 -0.704) 0.704 6.576 ( 0.000 0.000 11.786) 11.786 6.678 ( -0.000 -0.000 2.035) 2.035 6.678 ( 0.000 0.000 2.035) 2.035 6.707 ( -0.000 0.000 -1.032) 1.032 6.707 ( -0.000 0.000 -1.032) 1.032 6.861 ( 0.000 0.000 -16.423) 16.423 11.628 ( 0.000 0.000 0.945) 0.945 11.628 ( 0.000 -0.000 0.945) 0.945 11.641 ( 0.000 -0.000 -0.436) 0.436 11.641 ( 0.000 0.000 -0.436) 0.436 12.014 ( 0.000 -0.000 12.380) 12.380 12.203 ( 0.000 0.000 2.960) 2.960 12.203 ( 0.000 -0.000 2.960) 2.960 12.233 ( 0.000 0.000 -10.476) 10.476 12.266 ( 0.000 0.000 -3.617) 3.617 12.266 ( 0.000 0.000 -3.617) 3.617 12.380 ( 0.000 0.000 6.096) 6.096 12.503 ( 0.000 0.000 -6.615) 6.615 15.758 ( -0.000 0.000 2.799) 2.799 15.758 ( 0.000 0.000 2.799) 2.799 15.810 ( -0.000 0.000 -2.338) 2.338 15.810 ( -0.000 0.000 -2.338) 2.338 15.974 ( 0.000 -0.000 0.863) 0.863 15.993 ( 0.000 0.000 -1.287) 1.287 16.009 ( -0.000 0.000 1.511) 1.511 16.009 ( 0.000 0.000 1.511) 1.511 16.045 ( -0.000 -0.000 -2.525) 2.525 16.045 ( -0.000 0.000 -2.525) 2.525 16.419 ( 0.000 0.000 3.327) 3.327 16.472 ( 0.000 0.000 -2.408) 2.408 16.605 ( 0.000 0.000 2.487) 2.487 16.605 ( 0.000 0.000 2.487) 2.487 16.655 ( 0.000 0.000 -2.746) 2.746 16.655 ( 0.000 0.000 -2.746) 2.746 16.707 ( 0.000 0.000 0.476) 0.476 16.716 ( 0.000 -0.000 -0.481) 0.481 26.824 ( 0.000 0.000 0.169) 0.169 26.827 ( 0.000 0.000 -0.149) 0.149 26.836 ( 0.000 0.000 0.591) 0.591 26.836 ( 0.000 -0.000 0.591) 0.591 26.848 ( 0.000 -0.000 -0.652) 0.652 26.848 ( -0.000 0.000 -0.652) 0.652 28.855 ( -0.000 0.000 1.091) 1.091 28.855 ( -0.000 0.000 1.091) 1.091 28.878 ( 0.000 0.000 -1.264) 1.264 28.878 ( -0.000 0.000 -1.264) 1.264 29.050 ( 0.000 0.000 0.030) 0.030 29.060 ( -0.000 -0.000 -0.432) 0.432 29.355 ( 0.000 -0.000 -0.572) 0.572 29.355 ( 0.000 0.000 -0.572) 0.572 29.372 ( -0.000 0.000 -2.474) 2.474 29.372 ( -0.000 -0.000 -2.474) 2.474 29.936 ( 0.000 -0.000 9.791) 9.791 30.129 ( 0.000 0.000 -8.962) 8.962 30.174 ( 0.000 0.000 8.018) 8.018 30.174 ( 0.000 0.000 8.018) 8.018 30.272 ( -0.000 0.000 -2.390) 2.390 30.272 ( 0.000 -0.000 -2.390) 2.390 30.922 ( 0.000 0.000 3.106) 3.106 31.019 ( 0.000 0.000 -6.030) 6.030 ======================= Grid point 130 (26/32) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -4.117 -2.375 18.438) 19.041 1.362 ( 1.653 0.981 16.990) 17.098 1.552 ( -5.757 -3.584 -9.758) 11.883 1.599 ( -2.546 -1.230 -7.168) 7.706 1.846 ( -0.987 0.780 1.307) 1.814 1.879 ( 2.767 0.682 2.288) 3.655 1.902 ( -1.177 -1.114 -3.442) 3.804 1.952 ( 2.025 1.109 -4.384) 4.955 2.143 ( -4.261 -2.330 0.495) 4.881 2.156 ( -6.206 -3.599 -0.338) 7.182 2.258 ( -3.517 -5.689 4.966) 8.330 2.303 ( -6.269 3.801 3.818) 8.265 2.342 ( -0.997 -7.380 0.887) 7.499 2.406 ( -5.313 2.903 -0.940) 6.127 2.511 ( 4.897 -2.630 6.390) 8.469 2.518 ( 2.027 -1.475 2.099) 3.270 2.538 ( 3.756 3.666 3.432) 6.271 2.569 ( 3.689 6.122 3.152) 7.812 2.641 ( 4.977 2.220 19.794) 20.531 2.672 ( 3.584 3.149 -4.414) 6.499 2.695 ( 3.230 0.964 -5.557) 6.499 2.858 ( 2.261 1.180 0.618) 2.625 3.024 ( -6.081 -1.696 1.829) 6.572 3.096 ( -1.118 -2.414 -3.020) 4.024 3.172 ( 2.516 -0.889 6.434) 6.965 3.194 ( -1.982 3.235 1.299) 4.010 3.222 ( 0.785 -1.195 4.740) 4.951 3.247 ( -1.144 -0.503 7.877) 7.975 3.309 ( 3.657 1.824 -5.568) 6.907 3.361 ( 1.826 2.615 -1.774) 3.650 3.417 ( 0.755 -2.076 0.397) 2.244 3.472 ( 1.366 0.340 4.487) 4.703 3.523 ( 2.584 2.975 -5.538) 6.797 3.555 ( 4.240 2.137 -8.325) 9.583 3.631 ( 2.591 1.323 3.355) 4.441 3.721 ( -2.425 -1.460 -3.421) 4.440 3.824 ( -1.795 -0.763 -3.532) 4.035 3.883 ( -3.776 -1.978 -4.815) 6.431 3.934 ( -1.572 0.304 0.784) 1.783 3.946 ( -1.275 -1.696 -1.522) 2.612 4.027 ( 1.126 -0.212 -0.796) 1.395 4.038 ( 2.288 2.230 -2.627) 4.136 4.087 ( -3.127 -2.417 3.199) 5.085 4.111 ( -2.091 -1.049 2.830) 3.672 4.119 ( -2.815 -0.214 1.256) 3.090 4.131 ( 0.185 -1.274 -0.744) 1.487 4.417 ( -3.749 -1.857 1.819) 4.562 4.486 ( -1.284 -0.751 -4.897) 5.118 4.521 ( 0.025 -1.373 -0.011) 1.373 4.543 ( -0.856 0.584 -1.999) 2.251 4.630 ( 6.857 2.909 -0.127) 7.450 4.643 ( 6.091 4.578 -1.594) 7.784 4.926 ( 3.751 2.190 -0.253) 4.351 4.986 ( 0.028 -0.005 2.027) 2.027 5.006 ( 2.358 1.577 -4.723) 5.510 5.024 ( 2.998 1.501 4.392) 5.525 5.084 ( 0.171 0.122 -4.633) 4.637 5.114 ( 3.127 1.823 -4.803) 6.014 5.680 ( -1.569 -0.833 1.576) 2.374 5.685 ( -1.939 -1.173 1.060) 2.502 5.918 ( 0.317 0.415 2.934) 2.980 5.934 ( 1.318 -0.260 2.314) 2.675 5.949 ( 0.825 1.373 0.726) 1.759 5.959 ( 1.384 0.685 0.658) 1.679 6.323 ( -5.358 -3.070 10.540) 12.216 6.411 ( 2.113 1.278 -0.905) 2.630 6.453 ( -4.103 -2.523 0.980) 4.915 6.517 ( -12.956 -7.481 -3.201) 15.299 6.675 ( -0.108 -0.385 2.454) 2.486 6.713 ( 0.222 0.836 -1.352) 1.605 6.774 ( 4.983 2.498 5.554) 7.869 6.942 ( 3.378 2.001 -12.162) 12.780 11.622 ( -0.522 -0.311 0.911) 1.095 11.635 ( -0.477 -0.319 -0.374) 0.685 11.652 ( 1.888 1.138 0.973) 2.409 11.666 ( 2.094 1.212 -0.341) 2.443 12.007 ( -0.559 -0.311 10.879) 10.898 12.167 ( -2.643 -1.415 2.098) 3.659 12.185 ( -3.753 -1.859 -1.977) 4.631 12.198 ( -1.671 -1.919 1.000) 2.734 12.211 ( -1.512 -0.381 -5.663) 5.874 12.262 ( -0.425 -0.210 -4.054) 4.081 12.461 ( 4.916 2.835 2.847) 6.349 12.542 ( 2.890 1.670 -5.245) 6.217 15.749 ( -0.729 -0.499 2.339) 2.500 15.764 ( 0.423 0.351 2.674) 2.730 15.782 ( -2.093 -1.276 -0.752) 2.564 15.811 ( 0.070 0.093 -2.099) 2.102 15.932 ( -2.617 -1.517 1.523) 3.386 15.977 ( -0.918 -0.551 -3.266) 3.437 16.016 ( 0.624 0.390 1.826) 1.969 16.032 ( 1.000 0.570 1.370) 1.789 16.058 ( 0.970 0.544 -2.246) 2.507 16.060 ( 1.028 0.599 -2.354) 2.638 16.368 ( -3.886 -2.240 4.306) 6.218 16.437 ( -2.974 -1.716 -3.110) 4.633 16.590 ( -0.619 -0.273 2.890) 2.968 16.617 ( 0.694 0.100 1.680) 1.821 16.645 ( -0.195 0.397 -2.653) 2.690 16.666 ( 0.988 0.235 -2.946) 3.116 16.753 ( 2.414 1.794 -0.029) 3.008 16.756 ( 3.165 1.467 -0.313) 3.502 26.805 ( -1.044 -0.603 0.157) 1.216 26.807 ( -0.989 -0.572 -0.133) 1.151 26.840 ( 0.255 0.148 0.697) 0.757 26.853 ( 0.360 0.208 -0.676) 0.794 26.863 ( 1.349 0.779 0.097) 1.561 26.866 ( 1.097 0.633 -0.241) 1.289 28.849 ( -0.506 -0.145 0.863) 1.011 28.864 ( -0.498 -0.637 -0.190) 0.831 28.891 ( 2.440 1.719 0.859) 3.106 28.930 ( 4.054 2.226 -2.684) 5.347 29.053 ( 0.252 0.130 -0.383) 0.477 29.057 ( -0.189 -0.086 -0.388) 0.440 29.370 ( 1.151 0.764 -0.459) 1.456 29.374 ( 2.149 1.089 -0.282) 2.425 29.390 ( 1.346 0.888 -2.347) 2.847 29.396 ( 2.525 1.398 -2.430) 3.773 29.878 ( -4.902 -2.827 8.400) 10.129 30.023 ( -6.838 -3.954 -4.134) 8.915 30.179 ( 0.360 0.223 6.664) 6.678 30.237 ( 3.009 1.686 5.229) 6.265 30.248 ( -1.918 -1.075 -0.875) 2.366 30.332 ( 4.819 2.788 -3.261) 6.452 30.903 ( -1.643 -0.951 2.361) 3.029 30.983 ( -3.138 -1.810 -5.135) 6.284 ======================= Grid point 131 (27/32) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 1.385 0.818 12.770) 12.871 1.395 ( -0.056 0.244 7.996) 8.000 1.448 ( -1.536 -1.763 -3.239) 3.994 1.536 ( -3.468 -1.613 -0.780) 3.903 1.785 ( -7.736 -0.355 0.796) 7.785 1.841 ( -2.006 -1.984 -4.811) 5.578 1.945 ( 3.047 -1.106 1.288) 3.488 1.978 ( -0.094 -0.201 -1.887) 1.900 2.028 ( -2.673 -2.357 2.777) 4.518 2.081 ( -1.096 -1.417 -2.471) 3.052 2.171 ( -1.242 -3.881 3.530) 5.391 2.269 ( -0.815 0.394 -5.566) 5.639 2.279 ( -2.443 0.504 5.839) 6.350 2.345 ( -3.830 1.483 -0.023) 4.107 2.514 ( -0.604 -0.275 4.246) 4.298 2.528 ( 1.444 -2.920 3.493) 4.776 2.600 ( 1.415 0.759 1.501) 2.198 2.629 ( 1.374 3.475 -1.428) 4.000 2.724 ( 2.348 0.415 -1.624) 2.885 2.730 ( 4.128 -1.221 -1.713) 4.633 2.863 ( -1.167 -0.236 5.045) 5.184 2.884 ( -2.219 4.342 10.618) 11.684 2.940 ( 5.899 2.506 2.636) 6.930 3.092 ( -5.258 3.932 -3.495) 7.438 3.165 ( 1.933 -3.928 4.358) 6.178 3.184 ( 1.727 -0.523 2.907) 3.421 3.227 ( 1.793 -0.567 11.748) 11.897 3.290 ( 3.489 2.515 0.447) 4.325 3.380 ( -0.039 1.477 0.497) 1.558 3.407 ( 4.147 1.428 0.717) 4.444 3.436 ( 2.293 0.489 -3.394) 4.125 3.494 ( 1.749 -3.562 -0.730) 4.035 3.565 ( -1.378 0.979 1.148) 2.043 3.623 ( 1.276 -0.425 -1.970) 2.385 3.648 ( 1.887 2.796 -1.630) 3.747 3.689 ( 3.222 2.097 -3.909) 5.483 3.789 ( -3.372 -4.215 -1.708) 5.661 3.812 ( -5.272 0.661 -3.161) 6.182 3.920 ( -3.630 -1.961 3.452) 5.380 3.928 ( -1.040 1.109 1.454) 2.103 3.985 ( -3.637 -0.873 -2.054) 4.268 4.000 ( -0.597 -1.547 -2.379) 2.900 4.041 ( -2.137 -2.916 2.633) 4.472 4.061 ( -2.636 -0.288 1.454) 3.025 4.131 ( 1.816 4.362 -0.245) 4.731 4.180 ( 5.536 -1.590 -4.828) 7.516 4.351 ( -2.182 -0.169 3.209) 3.884 4.432 ( -1.910 -3.202 -4.665) 5.972 4.520 ( 0.465 -1.135 -1.677) 2.078 4.529 ( -2.054 1.608 -2.753) 3.792 4.738 ( 4.213 1.375 -0.224) 4.437 4.773 ( 3.903 2.842 -3.225) 5.806 4.967 ( -0.251 0.215 3.640) 3.655 5.019 ( 3.123 1.387 0.357) 3.436 5.042 ( 0.049 1.105 -4.183) 4.327 5.073 ( 1.241 -0.394 -3.815) 4.031 5.163 ( 7.089 4.456 2.673) 8.790 5.235 ( 7.173 4.311 -4.612) 9.556 5.636 ( -2.721 -0.651 1.463) 3.157 5.642 ( -1.646 -1.654 0.871) 2.491 5.925 ( 0.075 -0.185 2.362) 2.370 5.937 ( 0.604 -1.835 1.208) 2.278 5.977 ( 0.211 1.429 2.818) 3.167 5.996 ( 1.398 2.144 0.970) 2.737 6.126 ( -9.267 -5.554 8.667) 13.851 6.232 ( -11.977 -7.189 -1.928) 14.101 6.455 ( 1.717 1.743 0.254) 2.460 6.466 ( 2.777 0.418 -0.920) 2.955 6.667 ( -0.376 -0.423 3.356) 3.403 6.724 ( -0.079 0.945 -2.163) 2.361 6.862 ( 3.789 1.432 3.120) 5.114 6.973 ( -0.444 0.107 -8.626) 8.638 11.609 ( -0.557 -0.352 0.788) 1.028 11.622 ( -0.538 -0.422 -0.527) 0.863 11.695 ( 1.634 1.051 1.804) 2.651 11.714 ( 1.943 1.120 0.155) 2.248 11.995 ( -0.440 -0.118 6.523) 6.539 12.103 ( -3.686 -1.119 -2.566) 4.628 12.123 ( -0.911 -1.292 1.732) 2.345 12.153 ( -1.487 -1.806 -1.899) 3.014 12.199 ( -0.405 0.334 0.817) 0.971 12.250 ( -0.676 -0.360 -3.403) 3.489 12.552 ( 3.192 1.835 1.166) 3.862 12.598 ( 1.860 1.084 -3.539) 4.142 15.731 ( -0.694 -0.671 1.615) 1.881 15.738 ( -1.485 -0.834 0.893) 1.923 15.782 ( 1.029 0.821 2.006) 2.399 15.813 ( -0.015 0.162 -1.460) 1.469 15.878 ( -2.210 -1.372 2.875) 3.877 15.962 ( -0.448 -0.323 -5.389) 5.417 16.036 ( 1.076 0.754 2.418) 2.752 16.044 ( 0.329 0.098 1.413) 1.454 16.071 ( 0.418 0.179 -1.185) 1.269 16.090 ( 1.203 0.696 -2.900) 3.216 16.289 ( -2.810 -1.587 3.948) 5.100 16.363 ( -3.490 -2.002 -3.765) 5.511 16.587 ( 0.145 0.275 3.346) 3.360 16.618 ( -0.017 -0.505 0.819) 0.962 16.660 ( 0.525 1.132 -2.132) 2.470 16.683 ( 0.883 -0.106 -3.356) 3.472 16.801 ( 1.588 1.265 0.097) 2.032 16.808 ( 1.740 0.729 -0.701) 2.013 26.787 ( -0.578 -0.336 0.088) 0.674 26.790 ( -0.615 -0.356 -0.184) 0.734 26.845 ( 0.207 0.121 0.904) 0.935 26.861 ( 0.312 0.183 -0.739) 0.823 26.886 ( 0.760 0.444 -0.016) 0.881 26.887 ( 0.730 0.415 -0.026) 0.840 28.839 ( -0.545 0.029 0.242) 0.597 28.846 ( -0.570 -0.748 -0.452) 1.043 28.957 ( 2.753 1.922 2.353) 4.100 29.003 ( 1.922 0.768 -1.437) 2.520 29.056 ( 0.551 -0.031 -1.899) 1.978 29.063 ( 0.408 0.679 -2.010) 2.160 29.398 ( 1.165 0.710 -0.203) 1.379 29.419 ( 1.248 0.742 -2.449) 2.847 29.451 ( 4.916 2.677 1.090) 5.703 29.488 ( 6.092 3.605 -2.660) 7.562 29.745 ( -7.116 -4.087 5.843) 10.074 29.856 ( -8.488 -4.913 -4.475) 10.780 30.184 ( 0.114 -0.114 4.180) 4.183 30.207 ( -1.620 -0.745 1.652) 2.431 30.291 ( 1.930 1.085 9.701) 9.951 30.446 ( 5.125 2.982 -6.298) 8.650 30.861 ( -2.069 -1.237 1.107) 2.652 30.903 ( -3.613 -2.050 -3.109) 5.188 ======================= Grid point 132 (28/32) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 0.000 0.000 4.989) 4.989 1.365 ( 0.000 0.000 -0.296) 0.296 1.465 ( 0.000 0.000 4.843) 4.843 1.476 ( -0.000 -0.000 4.083) 4.083 1.684 ( -0.000 0.000 4.743) 4.743 1.815 ( 0.000 -0.000 -8.083) 8.083 1.948 ( 0.000 -0.000 0.884) 0.884 1.971 ( 0.000 0.000 -1.647) 1.647 2.020 ( -0.000 0.000 1.963) 1.963 2.065 ( 0.000 0.000 0.067) 0.067 2.149 ( 0.000 0.000 2.115) 2.115 2.257 ( 0.000 -0.000 1.576) 1.576 2.276 ( -0.000 0.000 -2.624) 2.624 2.321 ( 0.000 0.000 0.691) 0.691 2.509 ( 0.000 0.000 3.973) 3.973 2.518 ( 0.000 -0.000 3.331) 3.331 2.619 ( 0.000 -0.000 2.351) 2.351 2.693 ( 0.000 0.000 -4.485) 4.485 2.760 ( -0.000 0.000 -0.004) 0.004 2.765 ( 0.000 -0.000 -0.069) 0.069 2.795 ( -0.000 -0.000 -1.114) 1.114 2.800 ( 0.000 0.000 -1.007) 1.007 3.048 ( 0.000 0.000 6.062) 6.062 3.108 ( 0.000 0.000 0.520) 0.520 3.164 ( -0.000 -0.000 9.803) 9.803 3.204 ( 0.000 0.000 4.753) 4.753 3.244 ( 0.000 0.000 12.881) 12.881 3.328 ( 0.000 0.000 1.468) 1.468 3.375 ( 0.000 0.000 -0.216) 0.216 3.424 ( 0.000 0.000 -3.631) 3.631 3.481 ( -0.000 0.000 4.935) 4.935 3.508 ( 0.000 -0.000 2.185) 2.185 3.567 ( 0.000 0.000 -6.058) 6.058 3.632 ( 0.000 0.000 -1.741) 1.741 3.693 ( 0.000 -0.000 -2.146) 2.146 3.719 ( 0.000 0.000 3.194) 3.194 3.737 ( -0.000 0.000 -3.286) 3.286 3.787 ( 0.000 0.000 -2.896) 2.896 3.863 ( 0.000 0.000 -0.509) 0.509 3.869 ( -0.000 -0.000 0.673) 0.673 3.928 ( 0.000 0.000 2.991) 2.991 4.011 ( -0.000 0.000 -0.098) 0.098 4.017 ( 0.000 0.000 -0.006) 0.006 4.038 ( 0.000 0.000 -5.254) 5.254 4.191 ( 0.000 0.000 1.292) 1.292 4.193 ( -0.000 -0.000 0.986) 0.986 4.360 ( 0.000 0.000 -1.805) 1.805 4.388 ( -0.000 -0.000 -5.751) 5.751 4.507 ( 0.000 -0.000 -0.888) 0.888 4.524 ( 0.000 0.000 -2.535) 2.535 4.782 ( 0.000 0.000 -0.467) 0.467 4.816 ( -0.000 0.000 -3.681) 3.681 4.965 ( 0.000 0.000 4.246) 4.246 5.044 ( 0.000 -0.000 -4.036) 4.036 5.060 ( 0.000 0.000 -1.221) 1.221 5.078 ( -0.000 -0.000 -3.188) 3.188 5.271 ( -0.000 0.000 3.405) 3.405 5.337 ( 0.000 0.000 -3.305) 3.305 5.607 ( 0.000 0.000 1.117) 1.117 5.608 ( 0.000 -0.000 0.903) 0.903 5.916 ( 0.000 0.000 2.223) 2.223 5.925 ( 0.000 0.000 1.332) 1.332 5.983 ( 0.000 0.000 4.743) 4.743 6.020 ( 0.000 0.000 4.334) 4.334 6.038 ( -0.000 -0.000 -0.201) 0.201 6.068 ( 0.000 0.000 0.010) 0.010 6.488 ( 0.000 -0.000 0.326) 0.326 6.489 ( 0.000 0.000 0.103) 0.103 6.661 ( 0.000 0.000 3.868) 3.868 6.727 ( 0.000 0.000 -2.507) 2.507 6.914 ( 0.000 0.000 -0.586) 0.586 6.952 ( -0.000 -0.000 -5.138) 5.138 11.602 ( 0.000 -0.000 0.716) 0.716 11.615 ( 0.000 0.000 -0.567) 0.567 11.714 ( 0.000 0.000 2.439) 2.439 11.737 ( 0.000 0.000 0.715) 0.715 11.994 ( 0.000 0.000 3.187) 3.187 12.061 ( -0.000 -0.000 -2.438) 2.438 12.113 ( 0.000 0.000 1.497) 1.497 12.130 ( 0.000 0.000 -0.640) 0.640 12.199 ( 0.000 -0.000 1.242) 1.242 12.241 ( 0.000 0.000 -2.710) 2.710 12.588 ( 0.000 0.000 0.276) 0.276 12.617 ( 0.000 0.000 -2.654) 2.654 15.721 ( 0.000 0.000 1.418) 1.418 15.722 ( 0.000 0.000 1.165) 1.165 15.805 ( 0.000 0.000 -0.378) 0.378 15.810 ( -0.000 0.000 0.120) 0.120 15.847 ( 0.000 0.000 4.455) 4.455 15.957 ( 0.000 0.000 -6.194) 6.194 16.046 ( 0.000 0.000 1.548) 1.548 16.053 ( 0.000 -0.000 1.549) 1.549 16.080 ( 0.000 0.000 -0.354) 0.354 16.098 ( 0.000 0.000 -1.071) 1.071 16.264 ( 0.000 -0.000 1.523) 1.523 16.314 ( 0.000 0.000 -3.430) 3.430 16.592 ( 0.000 0.000 3.559) 3.559 16.614 ( 0.000 0.000 0.983) 0.983 16.671 ( 0.000 -0.000 -2.256) 2.256 16.689 ( 0.000 0.000 -3.674) 3.674 16.822 ( -0.000 -0.000 -0.257) 0.257 16.824 ( 0.000 0.000 -0.390) 0.390 26.781 ( 0.000 0.000 0.055) 0.055 26.783 ( 0.000 0.000 -0.177) 0.177 26.847 ( 0.000 0.000 1.005) 1.005 26.864 ( 0.000 0.000 -0.773) 0.773 26.895 ( -0.000 -0.000 0.014) 0.014 26.895 ( 0.000 0.000 -0.001) 0.001 28.835 ( -0.000 0.000 -0.071) 0.071 28.838 ( 0.000 -0.000 -0.392) 0.392 28.998 ( 0.000 0.000 2.425) 2.425 29.007 ( -0.000 -0.000 1.620) 1.620 29.064 ( 0.000 0.000 -3.015) 3.015 29.074 ( 0.000 0.000 -3.978) 3.978 29.412 ( 0.000 0.000 -0.127) 0.127 29.434 ( 0.000 0.000 -2.452) 2.452 29.567 ( 0.000 0.000 4.896) 4.896 29.587 ( 0.000 0.000 1.491) 1.491 29.641 ( 0.000 0.000 -2.003) 2.003 29.694 ( 0.000 -0.000 -5.545) 5.545 30.182 ( 0.000 0.000 3.546) 3.546 30.192 ( 0.000 0.000 2.305) 2.305 30.313 ( 0.000 0.000 11.985) 11.985 30.512 ( 0.000 0.000 -9.133) 9.133 30.828 ( 0.000 0.000 1.899) 1.899 30.862 ( 0.000 0.000 -2.436) 2.436 ======================= Grid point 137 (29/32) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.171 -0.323 15.082) 15.087 1.392 ( 1.287 1.741 12.946) 13.126 1.463 ( -3.588 -4.693 -8.048) 9.984 1.548 ( -1.594 -3.634 -3.090) 5.029 1.821 ( 1.708 -4.613 2.712) 5.618 1.873 ( -1.295 -1.589 -3.106) 3.721 1.931 ( -2.900 3.948 -0.414) 4.916 1.959 ( 0.457 -0.995 -2.707) 2.920 2.067 ( -2.817 -4.547 1.586) 5.579 2.096 ( -1.945 -2.218 -1.030) 3.125 2.162 ( -4.754 -3.899 2.027) 6.473 2.204 ( -1.884 -4.826 -2.198) 5.628 2.338 ( 1.915 -0.990 5.849) 6.233 2.410 ( 3.727 -1.198 -0.137) 3.918 2.499 ( -5.325 2.381 1.523) 6.029 2.519 ( 0.106 -0.138 0.317) 0.361 2.600 ( 1.238 2.001 6.508) 6.920 2.627 ( 3.586 0.368 1.530) 3.917 2.679 ( -0.738 0.862 -1.973) 2.276 2.722 ( -0.731 2.993 -4.370) 5.347 2.832 ( 9.197 12.490 16.502) 22.647 2.883 ( 0.110 0.169 5.745) 5.749 2.988 ( 1.305 -3.623 -2.867) 4.801 3.071 ( -0.253 -2.289 -0.814) 2.443 3.133 ( -1.041 -1.231 4.804) 5.068 3.215 ( -0.388 2.623 4.103) 4.885 3.236 ( -1.193 1.460 6.696) 6.956 3.290 ( 2.345 4.171 -0.980) 4.884 3.330 ( 2.522 0.803 -4.676) 5.373 3.372 ( 0.097 0.118 2.054) 2.059 3.452 ( -0.993 4.288 4.577) 6.350 3.512 ( -0.064 2.724 -0.817) 2.845 3.551 ( 1.818 1.357 -2.673) 3.506 3.620 ( 1.614 2.562 -6.199) 6.899 3.643 ( 0.153 -0.818 0.647) 1.054 3.661 ( -1.062 -1.548 -0.330) 1.906 3.777 ( -2.239 -4.654 -1.821) 5.476 3.835 ( -0.379 -3.573 -6.250) 7.209 3.906 ( -1.616 -2.696 1.478) 3.474 3.951 ( 1.327 -1.021 -2.037) 2.637 3.997 ( -1.995 -2.856 0.330) 3.500 4.015 ( -2.452 -3.894 -0.909) 4.690 4.038 ( -3.671 -3.202 3.030) 5.736 4.062 ( -1.419 -4.499 0.674) 4.765 4.126 ( 3.506 4.495 2.535) 6.239 4.199 ( 2.246 7.633 -4.553) 9.168 4.385 ( -0.042 -2.603 4.533) 5.227 4.468 ( -2.693 -0.610 -2.793) 3.928 4.475 ( -2.482 -1.712 -0.923) 3.153 4.526 ( 1.529 -2.083 -6.829) 7.302 4.724 ( 2.096 5.383 0.996) 5.862 4.769 ( 4.749 7.165 -3.090) 9.135 4.967 ( 0.998 0.885 2.083) 2.473 5.000 ( 0.600 2.064 2.407) 3.227 5.031 ( 1.664 1.378 -5.038) 5.482 5.081 ( -0.902 0.753 -4.397) 4.551 5.111 ( 4.380 6.223 3.165) 8.241 5.192 ( 3.893 6.522 -4.974) 9.079 5.638 ( -1.834 -3.555 1.987) 4.467 5.655 ( -1.411 -2.314 0.255) 2.722 5.926 ( 0.196 0.618 2.895) 2.967 5.944 ( -1.329 1.259 1.355) 2.277 5.974 ( 0.572 0.509 1.601) 1.774 5.976 ( 2.541 0.947 1.415) 3.059 6.181 ( -6.042 -10.361 9.660) 15.400 6.300 ( -7.698 -13.115 -2.301) 15.380 6.444 ( 1.502 2.368 0.829) 2.924 6.469 ( 1.420 3.370 -1.645) 4.010 6.666 ( -0.672 -0.807 3.441) 3.598 6.728 ( 1.393 0.659 -2.784) 3.182 6.836 ( 1.297 3.541 4.533) 5.897 6.970 ( 0.351 0.148 -9.712) 9.719 11.607 ( -0.636 -1.048 0.908) 1.526 11.624 ( -0.562 -0.816 -0.850) 1.306 11.686 ( 1.378 2.224 1.794) 3.172 11.706 ( 1.432 2.479 0.054) 2.863 11.998 ( -0.205 -0.528 7.745) 7.766 12.116 ( -1.488 -3.404 -1.254) 3.921 12.147 ( -0.539 -1.729 0.786) 1.974 12.166 ( -2.990 -1.276 -2.726) 4.243 12.193 ( 0.516 -1.194 0.787) 1.520 12.248 ( -0.663 -1.204 -3.741) 3.986 12.533 ( 2.304 4.002 1.472) 4.847 12.586 ( 1.406 2.421 -3.926) 4.822 15.737 ( -0.630 -0.669 1.733) 1.961 15.749 ( -0.948 -1.686 0.598) 2.025 15.775 ( 0.618 0.787 2.380) 2.582 15.813 ( 0.191 0.056 -1.666) 1.678 15.892 ( -1.429 -2.367 2.367) 3.640 15.964 ( -0.465 -0.704 -4.827) 4.900 16.030 ( 0.726 1.097 2.290) 2.641 16.042 ( 0.149 0.345 1.515) 1.561 16.068 ( 0.199 0.431 -1.423) 1.500 16.082 ( 0.840 1.452 -3.166) 3.583 16.306 ( -2.082 -3.652 4.397) 6.084 16.383 ( -2.143 -3.730 -3.716) 5.684 16.587 ( 0.279 0.177 3.190) 3.207 16.627 ( -0.919 0.936 0.888) 1.584 16.639 ( 1.150 -0.666 -1.374) 1.912 16.687 ( 0.462 1.397 -4.074) 4.331 16.788 ( 1.363 1.895 0.361) 2.362 16.799 ( 1.106 2.247 -0.833) 2.639 26.790 ( -0.428 -0.738 0.102) 0.859 26.793 ( -0.452 -0.781 -0.178) 0.919 26.844 ( 0.142 0.243 0.852) 0.897 26.859 ( 0.209 0.358 -0.716) 0.827 26.882 ( 0.577 0.999 -0.009) 1.154 26.882 ( 0.520 0.903 -0.065) 1.044 28.833 ( -0.441 -0.899 1.038) 1.442 28.862 ( -0.464 -0.473 -1.874) 1.987 28.935 ( 2.117 3.141 2.951) 4.801 28.993 ( 1.638 3.287 -2.481) 4.432 29.054 ( -0.073 0.169 -0.876) 0.895 29.061 ( 0.579 0.572 -1.823) 1.996 29.398 ( 1.326 2.103 0.491) 2.534 29.413 ( 1.408 2.651 -0.285) 3.015 29.434 ( 0.256 4.132 -2.367) 4.768 29.434 ( 3.697 2.716 -2.417) 5.185 29.785 ( -3.890 -6.766 6.592) 10.215 29.904 ( -4.710 -8.138 -4.395) 10.379 30.184 ( 0.038 0.231 4.681) 4.686 30.215 ( -0.937 -1.812 1.644) 2.620 30.281 ( 1.268 2.250 8.059) 8.463 30.416 ( 3.250 5.593 -5.299) 8.362 30.873 ( -1.183 -2.005 1.214) 2.626 30.924 ( -2.374 -4.147 -3.553) 5.955 ======================= Grid point 138 (30/32) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 2.922 4.771 6.577) 8.635 1.385 ( -2.472 -0.729 -2.134) 3.346 1.429 ( 2.592 -0.748 6.775) 7.292 1.478 ( -2.368 -3.917 1.412) 4.790 1.746 ( -7.491 -3.270 3.496) 8.889 1.836 ( 1.645 -1.756 -1.402) 2.785 1.906 ( 0.879 -0.890 1.523) 1.971 1.964 ( 0.480 -0.430 -0.110) 0.654 2.001 ( -2.140 -0.649 -0.473) 2.286 2.051 ( 0.840 -2.942 -6.307) 7.010 2.114 ( -0.086 -0.557 3.329) 3.376 2.183 ( 2.200 -3.097 -2.754) 4.692 2.354 ( -2.095 3.727 4.738) 6.382 2.422 ( -5.412 5.031 -0.785) 7.431 2.499 ( 4.283 0.600 2.863) 5.186 2.539 ( 1.514 0.058 0.044) 1.516 2.604 ( -2.197 -0.537 5.424) 5.877 2.653 ( 3.411 -0.705 2.135) 4.086 2.675 ( 1.063 -2.936 -2.537) 4.023 2.741 ( 0.720 2.102 -4.910) 5.389 2.854 ( -3.622 -0.518 1.636) 4.008 2.904 ( -5.542 -1.959 -2.792) 6.507 3.069 ( -1.546 -1.151 6.506) 6.786 3.098 ( 2.108 1.904 4.364) 5.207 3.111 ( 9.270 4.627 9.733) 14.215 3.227 ( -2.555 1.673 2.066) 3.687 3.253 ( 0.065 2.742 10.489) 10.842 3.335 ( -0.655 3.271 2.104) 3.945 3.373 ( 1.703 0.135 2.629) 3.136 3.436 ( 1.599 0.112 -2.840) 3.262 3.459 ( 0.033 0.860 0.647) 1.077 3.493 ( 2.485 4.261 -3.471) 6.031 3.566 ( -1.720 -0.405 3.188) 3.644 3.632 ( 1.452 2.132 -1.935) 3.224 3.678 ( -1.905 -4.485 -1.526) 5.106 3.700 ( 2.703 -2.808 4.931) 6.285 3.727 ( 4.009 2.648 -2.859) 5.591 3.778 ( -2.892 -1.578 -5.979) 6.826 3.826 ( -0.502 -7.262 -1.469) 7.426 3.880 ( -3.530 -6.796 -3.588) 8.457 3.940 ( -1.587 -0.695 1.908) 2.577 3.969 ( -0.724 -2.864 1.110) 3.156 3.988 ( -0.117 -4.021 -0.554) 4.061 4.010 ( 0.960 -2.019 -3.941) 4.531 4.226 ( 1.275 6.878 4.093) 8.104 4.286 ( -2.163 6.108 0.314) 6.487 4.360 ( -0.713 0.365 2.655) 2.773 4.417 ( -1.861 2.241 -5.168) 5.933 4.460 ( 2.555 -3.915 -1.286) 4.849 4.527 ( -0.327 -1.489 -7.739) 7.888 4.792 ( 0.761 3.749 2.615) 4.634 4.866 ( -0.341 5.807 -4.836) 7.565 4.979 ( -0.532 1.258 4.467) 4.671 5.040 ( 1.878 0.739 -2.263) 3.032 5.065 ( 0.858 1.112 -3.279) 3.567 5.069 ( -0.862 -0.147 -3.717) 3.819 5.254 ( 4.602 5.187 3.713) 7.866 5.327 ( 3.834 4.995 -3.776) 7.342 5.561 ( -0.724 -6.723 2.349) 7.158 5.593 ( -1.526 -4.850 -0.889) 5.162 5.920 ( -0.627 0.507 2.661) 2.780 5.935 ( -1.058 1.196 1.321) 2.073 5.994 ( 1.701 -0.344 3.548) 3.949 6.019 ( -3.945 -3.920 5.717) 7.976 6.024 ( 2.483 0.177 0.402) 2.522 6.085 ( -5.813 -6.739 -0.891) 8.944 6.499 ( 0.832 3.563 1.757) 4.059 6.519 ( -0.041 3.823 -0.493) 3.854 6.644 ( -0.005 -2.215 4.807) 5.293 6.751 ( -0.544 1.868 -5.557) 5.888 6.885 ( 2.530 1.059 1.595) 3.172 6.951 ( -0.954 -2.599 -5.758) 6.389 11.590 ( 0.052 -1.225 0.853) 1.494 11.609 ( -0.066 -0.842 -1.131) 1.412 11.722 ( 0.394 1.668 2.652) 3.157 11.741 ( 0.452 1.186 1.267) 1.794 11.998 ( 0.102 0.659 2.827) 2.905 12.067 ( -1.247 -2.343 -3.328) 4.257 12.118 ( -1.317 -0.023 2.065) 2.449 12.138 ( -0.250 0.915 0.304) 0.996 12.192 ( 0.384 -0.823 0.579) 1.077 12.224 ( 0.068 -2.250 -2.488) 3.355 12.591 ( 0.988 2.033 0.075) 2.262 12.617 ( 0.413 0.723 -2.609) 2.739 15.725 ( -0.305 0.079 1.429) 1.464 15.728 ( -0.583 -0.125 1.062) 1.218 15.798 ( 1.144 0.844 1.310) 1.933 15.814 ( -0.263 -0.109 -0.864) 0.910 15.850 ( -1.176 -1.477 3.774) 4.220 15.954 ( -0.044 -0.468 -6.153) 6.171 16.042 ( 0.087 -0.223 1.883) 1.898 16.057 ( 0.582 1.414 2.204) 2.683 16.074 ( 0.428 0.143 -1.125) 1.212 16.099 ( -0.018 0.059 -1.490) 1.491 16.261 ( -0.292 -0.914 1.823) 2.060 16.315 ( -1.703 -2.845 -3.490) 4.814 16.599 ( 0.184 0.925 3.477) 3.602 16.617 ( -0.689 0.357 0.683) 1.034 16.650 ( 1.005 -1.315 -0.651) 1.779 16.702 ( -0.084 1.196 -4.916) 5.060 16.820 ( 0.791 0.651 -0.064) 1.026 16.824 ( 0.233 0.728 -0.562) 0.949 26.781 ( -0.164 -0.281 0.032) 0.327 26.782 ( -0.175 -0.357 -0.154) 0.426 26.847 ( 0.069 0.088 1.001) 1.007 26.864 ( 0.108 0.132 -0.756) 0.775 26.895 ( 0.212 0.400 0.012) 0.453 26.895 ( 0.201 0.402 -0.013) 0.450 28.822 ( 0.055 -0.821 0.982) 1.281 28.851 ( -0.488 0.220 -2.041) 2.110 28.991 ( 1.478 1.631 3.149) 3.842 29.016 ( -0.488 0.319 1.676) 1.775 29.063 ( 0.327 0.864 -2.976) 3.116 29.079 ( 0.277 0.763 -4.358) 4.433 29.429 ( -0.460 2.738 0.814) 2.894 29.459 ( -0.724 3.403 -2.061) 4.044 29.500 ( 5.259 2.236 2.026) 6.063 29.551 ( 6.644 2.494 -2.938) 7.680 29.648 ( -4.734 -5.523 3.475) 8.062 29.739 ( -6.296 -7.112 -4.900) 10.688 30.182 ( -0.182 -0.025 3.584) 3.588 30.194 ( -0.343 -0.663 2.386) 2.500 30.314 ( 0.579 1.161 11.811) 11.882 30.511 ( 2.130 3.423 -8.891) 9.762 30.835 ( -1.485 -1.278 0.882) 2.149 30.856 ( -0.843 -2.659 -1.594) 3.213 ======================= Grid point 139 (31/32) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -5.559 -0.063 7.036) 8.967 1.386 ( 1.624 1.140 -0.857) 2.161 1.432 ( 0.201 -2.052 4.303) 4.772 1.480 ( 3.987 -0.075 0.794) 4.066 1.704 ( 3.649 3.523 6.815) 8.496 1.849 ( 0.542 0.971 -5.856) 5.961 1.924 ( 2.759 -1.972 1.349) 3.649 1.977 ( -0.456 -0.656 -2.264) 2.400 2.007 ( 5.490 -1.593 2.133) 6.102 2.058 ( 0.018 0.305 -0.873) 0.925 2.110 ( 2.469 -1.896 1.048) 3.285 2.188 ( 1.339 -3.444 -4.481) 5.807 2.335 ( -4.355 5.078 6.460) 9.300 2.406 ( -3.328 5.295 -0.324) 6.263 2.507 ( -0.408 -0.105 3.351) 3.377 2.543 ( -0.587 -2.229 -0.766) 2.429 2.601 ( 0.689 0.828 2.944) 3.135 2.636 ( -0.104 -2.989 -1.088) 3.183 2.721 ( 1.501 -4.392 0.965) 4.741 2.774 ( -0.400 -1.765 -3.449) 3.895 2.836 ( 0.512 5.205 -0.787) 5.289 2.849 ( 3.007 5.476 -0.269) 6.254 3.030 ( -3.360 -0.096 7.150) 7.901 3.085 ( -5.764 -0.607 3.667) 6.858 3.143 ( -1.265 -3.279 9.563) 10.188 3.243 ( -0.356 2.654 2.330) 3.549 3.265 ( -1.110 0.839 10.848) 10.937 3.345 ( -1.525 0.120 -0.206) 1.544 3.367 ( -2.497 0.498 -2.078) 3.287 3.426 ( -1.316 -2.234 -1.399) 2.946 3.488 ( 1.514 0.762 3.978) 4.324 3.519 ( -1.934 -0.684 8.033) 8.291 3.564 ( -1.154 1.228 -2.339) 2.883 3.643 ( -1.896 -1.557 -0.152) 2.458 3.663 ( 1.973 1.022 -3.720) 4.333 3.693 ( 3.211 0.201 -0.871) 3.333 3.706 ( -3.005 -6.406 -2.869) 7.635 3.766 ( 1.286 1.003 -6.961) 7.150 3.824 ( 6.270 -0.773 0.833) 6.373 3.885 ( 5.629 -1.574 -4.563) 7.415 3.940 ( 1.916 1.313 1.891) 2.995 3.972 ( 4.063 -1.412 0.126) 4.304 3.982 ( 3.062 -1.270 0.827) 3.416 4.004 ( -0.005 -1.217 -2.494) 2.775 4.232 ( -6.798 1.743 4.303) 8.232 4.293 ( -1.986 5.845 1.234) 6.295 4.347 ( -1.233 -0.420 0.752) 1.505 4.449 ( 0.798 2.923 -7.074) 7.695 4.466 ( 2.355 -3.750 -1.325) 4.622 4.499 ( -0.175 -0.881 -5.371) 5.446 4.799 ( -3.006 0.997 2.244) 3.882 4.866 ( -5.081 3.328 -4.399) 7.500 4.974 ( -1.035 1.002 4.124) 4.369 5.043 ( -1.514 -0.863 -2.289) 2.877 5.051 ( -0.943 0.004 -3.163) 3.301 5.084 ( 0.314 0.143 -3.818) 3.834 5.250 ( -7.025 -1.317 3.837) 8.112 5.325 ( -6.400 -0.791 -3.898) 7.536 5.557 ( 6.050 -2.404 2.732) 7.060 5.596 ( 4.921 -1.306 -1.216) 5.235 5.943 ( -0.374 1.056 3.409) 3.588 5.951 ( 1.725 0.089 3.385) 3.801 5.969 ( 0.180 1.884 1.336) 2.317 5.984 ( -1.270 -2.329 -0.071) 2.653 6.035 ( 3.911 0.175 5.480) 6.735 6.098 ( 7.570 0.709 -0.796) 7.645 6.497 ( -3.553 1.243 2.248) 4.384 6.526 ( -2.959 1.670 -0.897) 3.515 6.644 ( 2.034 -1.160 4.731) 5.279 6.742 ( -1.962 1.519 -4.568) 5.199 6.897 ( -2.272 -2.043 0.031) 3.056 6.943 ( 3.065 -0.056 -5.137) 5.982 11.590 ( 1.060 -0.668 0.876) 1.529 11.610 ( 0.829 -0.394 -1.156) 1.477 11.721 ( -1.703 0.517 2.702) 3.236 11.741 ( -1.255 0.203 1.197) 1.746 11.997 ( -0.737 0.285 2.816) 2.925 12.062 ( 2.172 0.154 -2.658) 3.436 12.122 ( 0.855 0.640 1.921) 2.198 12.149 ( 0.128 1.258 -1.355) 1.854 12.183 ( 0.227 -1.194 1.852) 2.215 12.225 ( 1.809 -1.107 -2.584) 3.343 12.591 ( -2.251 0.159 0.064) 2.258 12.617 ( -0.839 0.007 -2.610) 2.741 15.726 ( 0.297 0.198 1.341) 1.388 15.729 ( 0.370 0.496 1.225) 1.372 15.795 ( -1.362 -0.419 1.350) 1.963 15.813 ( 0.034 0.162 -1.003) 1.017 15.852 ( 1.893 0.208 3.771) 4.224 15.954 ( 0.473 -0.211 -6.080) 6.102 16.041 ( 0.005 -0.146 2.038) 2.043 16.057 ( -1.354 0.166 1.696) 2.176 16.075 ( -0.363 -0.331 -0.906) 1.030 16.099 ( -0.013 0.061 -1.408) 1.409 16.260 ( 0.911 -0.191 1.842) 2.063 16.315 ( 3.303 0.056 -3.497) 4.811 16.596 ( -0.924 0.357 3.314) 3.459 16.624 ( 0.327 1.087 0.774) 1.374 16.645 ( 0.224 -1.805 -0.582) 1.910 16.704 ( -0.779 0.564 -5.001) 5.092 16.817 ( -1.098 -0.151 0.208) 1.128 16.826 ( -0.656 -0.031 -0.752) 0.999 26.781 ( 0.327 0.001 0.031) 0.328 26.782 ( 0.397 -0.027 -0.152) 0.426 26.847 ( -0.111 -0.015 1.000) 1.006 26.864 ( -0.170 -0.027 -0.756) 0.775 26.895 ( -0.454 0.019 0.016) 0.454 26.895 ( -0.447 0.024 -0.018) 0.448 28.822 ( 0.641 -0.434 1.003) 1.267 28.852 ( 0.136 0.498 -2.149) 2.211 28.988 ( -2.272 -0.268 3.410) 4.106 29.018 ( 0.100 0.386 1.633) 1.681 29.067 ( -0.651 -0.002 -2.761) 2.836 29.075 ( -1.119 0.306 -4.718) 4.858 29.430 ( -2.179 1.864 0.855) 2.992 29.456 ( -2.603 1.677 -1.333) 3.371 29.507 ( -4.678 -2.700 0.933) 5.482 29.546 ( -5.179 -4.649 -2.522) 7.402 29.648 ( 7.015 1.307 3.422) 7.914 29.739 ( 9.312 1.886 -4.911) 10.695 30.187 ( -0.073 -0.151 2.992) 2.997 30.188 ( 0.929 0.262 2.984) 3.136 30.314 ( -1.279 0.074 11.789) 11.858 30.510 ( -4.044 -0.126 -8.861) 9.741 30.836 ( 1.866 0.679 0.742) 2.120 30.855 ( 2.712 -0.634 -1.479) 3.154 ======================= Grid point 144 (32/32) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 0.000 -0.000 3.162) 3.162 1.405 ( -0.208 -0.415 1.992) 2.046 1.405 ( 0.208 0.415 1.992) 2.046 1.409 ( -0.000 -0.000 -1.139) 1.139 1.743 ( -2.264 -4.528 9.062) 10.380 1.743 ( 2.264 4.528 9.062) 10.380 1.963 ( -0.000 -0.000 1.407) 1.407 1.963 ( -2.186 -4.371 -8.739) 10.013 1.963 ( 2.186 4.372 -8.739) 10.013 1.997 ( 0.000 -0.000 -1.690) 1.690 2.140 ( -1.133 -2.266 1.543) 2.967 2.140 ( 1.133 2.266 1.543) 2.967 2.413 ( -0.000 0.000 7.540) 7.540 2.500 ( -0.873 -1.746 2.514) 3.183 2.500 ( 0.873 1.746 2.514) 3.183 2.563 ( 0.000 0.000 -6.937) 6.937 2.573 ( -0.189 -0.379 -0.854) 0.954 2.573 ( 0.189 0.379 -0.854) 0.954 2.670 ( 0.000 0.000 4.876) 4.876 2.777 ( -0.000 -0.000 -5.097) 5.097 2.861 ( -0.478 -0.955 -0.057) 1.070 2.861 ( 0.478 0.955 -0.057) 1.070 3.074 ( -0.821 -1.643 4.707) 5.053 3.074 ( 0.821 1.642 4.707) 5.053 3.235 ( -1.128 -2.256 3.200) 4.074 3.235 ( 1.128 2.256 3.200) 4.074 3.251 ( 0.000 0.000 11.564) 11.564 3.340 ( -0.000 -0.000 13.772) 13.772 3.443 ( -0.458 -0.916 0.188) 1.041 3.443 ( 0.458 0.916 0.188) 1.041 3.444 ( 0.000 0.000 -4.265) 4.265 3.551 ( 0.000 -0.000 -7.587) 7.587 3.582 ( -1.704 -3.409 6.161) 7.244 3.582 ( 1.704 3.409 6.161) 7.244 3.685 ( -1.222 -2.444 1.809) 3.277 3.685 ( 1.222 2.444 1.809) 3.277 3.691 ( -0.000 0.000 -1.214) 1.214 3.745 ( -0.000 0.000 -6.706) 6.706 3.802 ( -1.231 -2.462 -6.841) 7.374 3.802 ( 1.231 2.462 -6.841) 7.374 3.909 ( -0.241 -0.482 -0.513) 0.744 3.909 ( 0.241 0.482 -0.513) 0.744 3.986 ( -0.565 -1.130 -0.758) 1.473 3.986 ( 0.565 1.130 -0.758) 1.473 4.326 ( -1.023 -2.046 6.645) 7.028 4.326 ( 1.023 2.046 6.645) 7.028 4.350 ( -0.000 -0.000 2.982) 2.982 4.408 ( 0.000 -0.000 -3.792) 3.792 4.485 ( -1.211 -2.421 -9.633) 10.006 4.485 ( 1.211 2.421 -9.633) 10.006 4.837 ( -0.000 -0.000 4.976) 4.976 4.927 ( -0.000 -0.000 -3.007) 3.007 5.009 ( -0.000 -0.000 2.574) 2.574 5.052 ( -0.301 -0.602 -3.520) 3.584 5.052 ( 0.301 0.602 -3.520) 3.584 5.080 ( -0.000 -0.000 -3.651) 3.651 5.360 ( -2.237 -4.473 2.771) 5.717 5.360 ( 2.237 4.473 2.771) 5.717 5.487 ( -1.758 -3.517 -2.144) 4.479 5.487 ( 1.758 3.517 -2.144) 4.479 5.944 ( -0.341 -0.681 2.758) 2.861 5.944 ( 0.341 0.681 2.758) 2.861 5.958 ( -0.000 -0.000 4.339) 4.339 6.006 ( -0.000 0.000 -0.762) 0.762 6.020 ( -0.540 -1.080 1.622) 2.022 6.020 ( 0.540 1.080 1.622) 2.022 6.562 ( -0.050 -0.101 0.220) 0.247 6.562 ( 0.050 0.101 0.220) 0.247 6.597 ( -0.000 0.000 8.684) 8.684 6.781 ( -0.000 -0.000 -10.526) 10.526 6.903 ( -0.453 -0.906 -0.763) 1.268 6.903 ( 0.453 0.906 -0.763) 1.268 11.577 ( -0.000 -0.000 0.867) 0.867 11.600 ( -0.000 -0.000 -1.475) 1.475 11.746 ( -0.297 -0.593 2.725) 2.805 11.746 ( 0.297 0.593 2.725) 2.805 12.025 ( -0.912 -1.824 -1.455) 2.505 12.025 ( 0.912 1.824 -1.455) 2.505 12.115 ( -0.000 -0.000 3.409) 3.409 12.177 ( -0.000 0.000 -3.111) 3.111 12.179 ( -0.176 -0.353 0.780) 0.874 12.179 ( 0.176 0.353 0.780) 0.874 12.618 ( -0.327 -0.653 -1.359) 1.542 12.618 ( 0.327 0.653 -1.359) 1.542 15.728 ( -0.052 -0.104 1.248) 1.254 15.728 ( 0.052 0.104 1.248) 1.254 15.812 ( -0.109 -0.219 -0.602) 0.650 15.812 ( 0.109 0.219 -0.602) 0.650 15.830 ( -0.000 -0.000 5.762) 5.762 15.949 ( -0.000 -0.000 -6.546) 6.546 16.040 ( -0.000 -0.000 2.174) 2.174 16.075 ( -0.000 -0.000 -1.537) 1.537 16.085 ( -0.599 -1.198 1.363) 1.911 16.085 ( 0.599 1.198 1.363) 1.911 16.269 ( -0.793 -1.585 -1.784) 2.515 16.269 ( 0.793 1.585 -1.784) 2.515 16.615 ( -0.000 -0.000 4.635) 4.635 16.626 ( -0.270 -0.540 -0.172) 0.628 16.626 ( 0.270 0.540 -0.172) 0.628 16.714 ( -0.000 -0.000 -5.789) 5.789 16.828 ( -0.110 -0.221 -0.291) 0.382 16.828 ( 0.110 0.221 -0.291) 0.382 26.778 ( -0.024 -0.047 -0.065) 0.084 26.778 ( 0.024 0.047 -0.065) 0.084 26.848 ( -0.000 -0.000 1.044) 1.044 26.865 ( -0.000 -0.000 -0.757) 0.757 26.899 ( -0.005 -0.011 0.006) 0.013 26.899 ( 0.005 0.011 0.006) 0.013 28.814 ( -0.000 -0.000 1.232) 1.232 28.853 ( -0.000 -0.000 -2.797) 2.797 29.013 ( -0.295 -0.590 3.158) 3.226 29.013 ( 0.295 0.590 3.158) 3.226 29.081 ( -0.265 -0.530 -4.285) 4.326 29.081 ( 0.265 0.530 -4.285) 4.326 29.492 ( -0.992 -1.983 3.086) 3.800 29.492 ( 0.992 1.983 3.086) 3.800 29.529 ( -0.000 -0.000 0.439) 0.439 29.546 ( 0.000 -0.000 -1.210) 1.210 29.623 ( -1.664 -3.328 -4.579) 5.900 29.623 ( 1.664 3.328 -4.579) 5.900 30.184 ( -0.115 -0.230 2.994) 3.005 30.184 ( 0.115 0.230 2.994) 3.005 30.326 ( -0.000 -0.000 12.853) 12.853 30.549 ( -0.000 -0.000 -10.952) 10.952 30.824 ( -0.160 -0.319 0.338) 0.491 30.824 ( 0.160 0.319 0.338) 0.491 =================== 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 3/31752 10.0 262.713 262.713 338.898 0.000 0.000 0.000 3/31752 20.0 32.356 32.356 51.338 0.000 -0.000 0.000 3/31752 30.0 10.740 10.740 18.109 0.000 -0.000 0.000 3/31752 40.0 5.546 5.546 9.668 0.000 -0.000 0.000 3/31752 50.0 3.583 3.583 6.380 0.000 -0.000 0.000 3/31752 60.0 2.623 2.623 4.734 0.000 -0.000 0.000 3/31752 70.0 2.070 2.070 3.770 0.000 -0.000 0.000 3/31752 80.0 1.714 1.714 3.142 0.000 -0.000 0.000 3/31752 90.0 1.467 1.467 2.701 0.000 -0.000 0.000 3/31752 100.0 1.285 1.285 2.374 0.000 -0.000 0.000 3/31752 110.0 1.146 1.146 2.122 0.000 -0.000 0.000 3/31752 120.0 1.035 1.035 1.921 0.000 -0.000 0.000 3/31752 130.0 0.945 0.945 1.757 0.000 -0.000 0.000 3/31752 140.0 0.871 0.871 1.621 0.000 -0.000 0.000 3/31752 150.0 0.808 0.808 1.506 0.000 -0.000 0.000 3/31752 160.0 0.754 0.754 1.407 0.000 -0.000 0.000 3/31752 170.0 0.707 0.707 1.322 0.000 -0.000 0.000 3/31752 180.0 0.667 0.667 1.248 0.000 -0.000 0.000 3/31752 190.0 0.631 0.631 1.182 0.000 -0.000 0.000 3/31752 200.0 0.599 0.599 1.124 0.000 -0.000 0.000 3/31752 210.0 0.571 0.571 1.073 0.000 -0.000 0.000 3/31752 220.0 0.545 0.545 1.027 0.000 -0.000 0.000 3/31752 230.0 0.522 0.522 0.986 0.000 -0.000 0.000 3/31752 240.0 0.502 0.502 0.948 0.000 -0.000 0.000 3/31752 250.0 0.483 0.483 0.914 0.000 -0.000 0.000 3/31752 260.0 0.465 0.465 0.883 0.000 -0.000 0.000 3/31752 270.0 0.449 0.449 0.855 0.000 -0.000 0.000 3/31752 280.0 0.435 0.435 0.829 0.000 -0.000 0.000 3/31752 290.0 0.421 0.421 0.804 0.000 -0.000 0.000 3/31752 300.0 0.408 0.408 0.782 0.000 -0.000 0.000 3/31752 310.0 0.397 0.397 0.761 0.000 -0.000 0.000 3/31752 320.0 0.386 0.386 0.742 0.000 -0.000 0.000 3/31752 330.0 0.375 0.375 0.723 0.000 -0.000 0.000 3/31752 340.0 0.366 0.366 0.706 0.000 -0.000 0.000 3/31752 350.0 0.356 0.356 0.690 0.000 -0.000 0.000 3/31752 360.0 0.348 0.348 0.675 0.000 -0.000 0.000 3/31752 370.0 0.340 0.340 0.661 0.000 -0.000 0.000 3/31752 380.0 0.332 0.332 0.647 0.000 -0.000 0.000 3/31752 390.0 0.325 0.325 0.634 0.000 -0.000 0.000 3/31752 400.0 0.318 0.318 0.621 0.000 -0.000 0.000 3/31752 410.0 0.311 0.311 0.609 0.000 -0.000 0.000 3/31752 420.0 0.305 0.305 0.598 0.000 -0.000 0.000 3/31752 430.0 0.298 0.298 0.587 0.000 -0.000 0.000 3/31752 440.0 0.293 0.293 0.577 0.000 -0.000 0.000 3/31752 450.0 0.287 0.287 0.567 0.000 -0.000 0.000 3/31752 460.0 0.282 0.282 0.557 0.000 -0.000 0.000 3/31752 470.0 0.277 0.277 0.548 0.000 -0.000 0.000 3/31752 480.0 0.272 0.272 0.539 0.000 -0.000 0.000 3/31752 490.0 0.267 0.267 0.530 0.000 -0.000 0.000 3/31752 500.0 0.262 0.262 0.521 0.000 -0.000 0.000 3/31752 510.0 0.258 0.258 0.513 0.000 -0.000 0.000 3/31752 520.0 0.253 0.253 0.505 0.000 -0.000 0.000 3/31752 530.0 0.249 0.249 0.498 0.000 -0.000 0.000 3/31752 540.0 0.245 0.245 0.490 0.000 -0.000 0.000 3/31752 550.0 0.241 0.241 0.483 0.000 -0.000 0.000 3/31752 560.0 0.238 0.238 0.476 0.000 -0.000 0.000 3/31752 570.0 0.234 0.234 0.469 0.000 -0.000 0.000 3/31752 580.0 0.230 0.230 0.463 0.000 -0.000 0.000 3/31752 590.0 0.227 0.227 0.457 0.000 -0.000 0.000 3/31752 600.0 0.224 0.224 0.450 0.000 -0.000 0.000 3/31752 610.0 0.220 0.220 0.444 0.000 -0.000 0.000 3/31752 620.0 0.217 0.217 0.438 0.000 -0.000 0.000 3/31752 630.0 0.214 0.214 0.433 0.000 -0.000 0.000 3/31752 640.0 0.211 0.211 0.427 0.000 -0.000 0.000 3/31752 650.0 0.208 0.208 0.421 0.000 -0.000 0.000 3/31752 660.0 0.206 0.206 0.416 0.000 -0.000 0.000 3/31752 670.0 0.203 0.203 0.411 0.000 -0.000 0.000 3/31752 680.0 0.200 0.200 0.406 0.000 -0.000 0.000 3/31752 690.0 0.198 0.198 0.401 0.000 -0.000 0.000 3/31752 700.0 0.195 0.195 0.396 0.000 -0.000 0.000 3/31752 710.0 0.193 0.193 0.391 0.000 -0.000 0.000 3/31752 720.0 0.190 0.190 0.387 0.000 -0.000 0.000 3/31752 730.0 0.188 0.188 0.382 0.000 -0.000 0.000 3/31752 740.0 0.186 0.186 0.378 0.000 -0.000 0.000 3/31752 750.0 0.183 0.183 0.373 0.000 -0.000 0.000 3/31752 760.0 0.181 0.181 0.369 0.000 -0.000 0.000 3/31752 770.0 0.179 0.179 0.365 0.000 -0.000 0.000 3/31752 780.0 0.177 0.177 0.361 0.000 -0.000 0.000 3/31752 790.0 0.175 0.175 0.357 0.000 -0.000 0.000 3/31752 800.0 0.173 0.173 0.353 0.000 -0.000 0.000 3/31752 810.0 0.171 0.171 0.349 0.000 -0.000 0.000 3/31752 820.0 0.169 0.169 0.346 0.000 -0.000 0.000 3/31752 830.0 0.167 0.167 0.342 0.000 -0.000 0.000 3/31752 840.0 0.165 0.165 0.338 0.000 -0.000 0.000 3/31752 850.0 0.163 0.163 0.335 0.000 -0.000 0.000 3/31752 860.0 0.162 0.162 0.331 0.000 -0.000 0.000 3/31752 870.0 0.160 0.160 0.328 0.000 -0.000 0.000 3/31752 880.0 0.158 0.158 0.325 0.000 -0.000 0.000 3/31752 890.0 0.157 0.157 0.322 0.000 -0.000 0.000 3/31752 900.0 0.155 0.155 0.318 0.000 -0.000 0.000 3/31752 910.0 0.154 0.154 0.315 0.000 -0.000 0.000 3/31752 920.0 0.152 0.152 0.312 0.000 -0.000 0.000 3/31752 930.0 0.150 0.150 0.309 0.000 -0.000 0.000 3/31752 940.0 0.149 0.149 0.306 0.000 -0.000 0.000 3/31752 950.0 0.147 0.147 0.303 0.000 -0.000 0.000 3/31752 960.0 0.146 0.146 0.300 0.000 -0.000 0.000 3/31752 970.0 0.145 0.145 0.298 0.000 -0.000 0.000 3/31752 980.0 0.143 0.143 0.295 0.000 -0.000 0.000 3/31752 990.0 0.142 0.142 0.292 0.000 -0.000 0.000 3/31752 1000.0 0.141 0.141 0.290 0.000 -0.000 0.000 3/31752 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:57:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|