----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:02:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.308121509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.118717669999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.838775999999998 Atomic positions (fractional): *1 N 0.78745815556196 0.82288604487426 0.22754531002611 14.007 2 N 0.28745815556196 0.67711395512574 0.77245468997389 14.007 3 N 0.71254184443804 0.17711395512574 0.72754531002611 14.007 4 N 0.21254184443804 0.32288604487426 0.27245468997389 14.007 5 N 0.21254184443804 0.17711395512574 0.77245468997389 14.007 6 N 0.71254184443804 0.32288604487426 0.22754531002611 14.007 7 N 0.28745815556196 0.82288604487426 0.27245468997389 14.007 8 N 0.78745815556196 0.67711395512574 0.72754531002611 14.007 *9 N 0.81070978540954 0.53496131696508 0.49516113622598 14.007 10 N 0.31070978540954 0.96503868303492 0.50483886377402 14.007 11 N 0.68929021459046 0.46503868303492 0.99516113622598 14.007 12 N 0.18929021459046 0.03496131696508 0.00483886377402 14.007 13 N 0.18929021459046 0.46503868303492 0.50483886377402 14.007 14 N 0.68929021459046 0.03496131696508 0.49516113622598 14.007 15 N 0.31070978540954 0.53496131696508 0.00483886377402 14.007 *16 N 0.62054177780080 0.78242347524764 0.99459350810480 14.007 *17 N 0.56986468311662 0.98463322189020 0.15223739046223 14.007 18 N 0.06986468311662 0.51536677810980 0.84776260953777 14.007 19 N 0.93013531688338 0.01536677810980 0.65223739046223 14.007 20 N 0.43013531688338 0.48463322189020 0.34776260953777 14.007 21 N 0.43013531688338 0.01536677810980 0.84776260953777 14.007 22 N 0.93013531688338 0.48463322189020 0.15223739046223 14.007 23 N 0.06986468311662 0.98463322189020 0.34776260953777 14.007 24 N 0.56986468311662 0.51536677810980 0.65223739046223 14.007 25 N 0.62054177780080 0.71757652475236 0.49459350810480 14.007 26 N 0.12054177780080 0.78242347524764 0.50540649189520 14.007 27 N 0.87945822219920 0.28242347524764 0.99459350810480 14.007 28 N 0.37945822219920 0.21757652475236 0.00540649189520 14.007 29 N 0.37945822219920 0.28242347524764 0.50540649189520 14.007 30 N 0.87945822219920 0.21757652475236 0.49459350810480 14.007 31 N 0.12054177780080 0.71757652475236 0.00540649189520 14.007 32 N 0.81070978540954 0.96503868303492 0.99516113622598 14.007 *33 Mo 0.69669690688630 0.88674238670996 0.09602406188834 95.960 34 Mo 0.19669690688630 0.61325761329004 0.90397593811166 95.960 35 Mo 0.80330309311370 0.11325761329004 0.59602406188834 95.960 36 Mo 0.30330309311370 0.38674238670996 0.40397593811166 95.960 37 Mo 0.30330309311370 0.11325761329004 0.90397593811166 95.960 38 Mo 0.80330309311370 0.38674238670996 0.09602406188834 95.960 39 Mo 0.19669690688630 0.88674238670996 0.40397593811166 95.960 40 Mo 0.69669690688630 0.61325761329004 0.59602406188834 95.960 *41 Ba 0.53011604982321 0.89392973203002 0.37365001618188 137.327 *42 Ba 0.19862262623771 0.88264325776422 0.72048359306525 137.327 43 Ba 0.80137737376229 0.38264325776422 0.77951640693475 137.327 44 Ba 0.30137737376229 0.11735674223578 0.22048359306525 137.327 45 Ba 0.30137737376229 0.38264325776422 0.72048359306525 137.327 46 Ba 0.80137737376229 0.11735674223578 0.27951640693475 137.327 47 Ba 0.19862262623771 0.61735674223578 0.22048359306525 137.327 48 Ba 0.69862262623771 0.88264325776422 0.77951640693475 137.327 49 Ba 0.69862262623771 0.61735674223578 0.27951640693475 137.327 50 Ba 0.03011604982321 0.60607026796998 0.62634998381812 137.327 51 Ba 0.96988395017679 0.10607026796999 0.87365001618188 137.327 52 Ba 0.46988395017679 0.39392973203002 0.12634998381812 137.327 53 Ba 0.46988395017679 0.10607026796999 0.62634998381812 137.327 54 Ba 0.96988395017679 0.39392973203002 0.37365001618188 137.327 55 Ba 0.03011604982321 0.89392973203002 0.12634998381812 137.327 56 Ba 0.53011604982321 0.60607026796998 0.87365001618188 137.327 *57 Ba 0.87290696482091 0.85608141854772 0.47210011024623 137.327 58 Ba 0.37290696482091 0.64391858145228 0.52789988975377 137.327 59 Ba 0.62709303517909 0.14391858145228 0.97210011024623 137.327 60 Ba 0.12709303517909 0.35608141854772 0.02789988975377 137.327 61 Ba 0.12709303517909 0.14391858145228 0.52789988975377 137.327 62 Ba 0.62709303517909 0.35608141854772 0.47210011024623 137.327 63 Ba 0.37290696482091 0.85608141854772 0.02789988975377 137.327 64 Ba 0.87290696482091 0.64391858145228 0.97210011024623 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.308121509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.118717669999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.838775999999998 Atomic positions (fractional): *1 N 0.78745815556196 0.82288604487426 0.22754531002611 14.007 > 1 2 N 0.28745815556196 0.67711395512574 0.77245468997389 14.007 > 2 3 N 0.71254184443804 0.17711395512574 0.72754531002611 14.007 > 3 4 N 0.21254184443804 0.32288604487426 0.27245468997389 14.007 > 4 5 N 0.21254184443804 0.17711395512574 0.77245468997389 14.007 > 5 6 N 0.71254184443804 0.32288604487426 0.22754531002611 14.007 > 6 7 N 0.28745815556196 0.82288604487426 0.27245468997389 14.007 > 7 8 N 0.78745815556196 0.67711395512574 0.72754531002611 14.007 > 8 *9 N 0.81070978540954 0.53496131696508 0.49516113622598 14.007 > 9 10 N 0.31070978540954 0.96503868303492 0.50483886377402 14.007 > 10 11 N 0.68929021459046 0.46503868303492 0.99516113622598 14.007 > 11 12 N 0.18929021459046 0.03496131696508 0.00483886377402 14.007 > 12 13 N 0.18929021459046 0.46503868303492 0.50483886377402 14.007 > 13 14 N 0.68929021459046 0.03496131696508 0.49516113622598 14.007 > 14 15 N 0.31070978540954 0.53496131696508 0.00483886377402 14.007 > 15 *16 N 0.62054177780080 0.78242347524764 0.99459350810480 14.007 > 16 *17 N 0.56986468311662 0.98463322189020 0.15223739046223 14.007 > 17 18 N 0.06986468311662 0.51536677810980 0.84776260953777 14.007 > 18 19 N 0.93013531688338 0.01536677810980 0.65223739046223 14.007 > 19 20 N 0.43013531688338 0.48463322189020 0.34776260953777 14.007 > 20 21 N 0.43013531688338 0.01536677810980 0.84776260953777 14.007 > 21 22 N 0.93013531688338 0.48463322189020 0.15223739046223 14.007 > 22 23 N 0.06986468311662 0.98463322189020 0.34776260953777 14.007 > 23 24 N 0.56986468311662 0.51536677810980 0.65223739046223 14.007 > 24 25 N 0.62054177780080 0.71757652475236 0.49459350810480 14.007 > 25 26 N 0.12054177780080 0.78242347524764 0.50540649189520 14.007 > 26 27 N 0.87945822219920 0.28242347524764 0.99459350810480 14.007 > 27 28 N 0.37945822219920 0.21757652475236 0.00540649189520 14.007 > 28 29 N 0.37945822219920 0.28242347524764 0.50540649189520 14.007 > 29 30 N 0.87945822219920 0.21757652475236 0.49459350810480 14.007 > 30 31 N 0.12054177780080 0.71757652475236 0.00540649189520 14.007 > 31 32 N 0.81070978540954 0.96503868303492 0.99516113622598 14.007 > 32 *33 Mo 0.69669690688630 0.88674238670996 0.09602406188834 95.960 > 33 34 Mo 0.19669690688630 0.61325761329004 0.90397593811166 95.960 > 34 35 Mo 0.80330309311370 0.11325761329004 0.59602406188834 95.960 > 35 36 Mo 0.30330309311370 0.38674238670996 0.40397593811166 95.960 > 36 37 Mo 0.30330309311370 0.11325761329004 0.90397593811166 95.960 > 37 38 Mo 0.80330309311370 0.38674238670996 0.09602406188834 95.960 > 38 39 Mo 0.19669690688630 0.88674238670996 0.40397593811166 95.960 > 39 40 Mo 0.69669690688630 0.61325761329004 0.59602406188834 95.960 > 40 *41 Ba 0.53011604982321 0.89392973203002 0.37365001618188 137.327 > 41 *42 Ba 0.19862262623771 0.88264325776422 0.72048359306525 137.327 > 42 43 Ba 0.80137737376229 0.38264325776422 0.77951640693475 137.327 > 43 44 Ba 0.30137737376229 0.11735674223578 0.22048359306525 137.327 > 44 45 Ba 0.30137737376229 0.38264325776422 0.72048359306525 137.327 > 45 46 Ba 0.80137737376229 0.11735674223578 0.27951640693475 137.327 > 46 47 Ba 0.19862262623771 0.61735674223578 0.22048359306525 137.327 > 47 48 Ba 0.69862262623771 0.88264325776422 0.77951640693475 137.327 > 48 49 Ba 0.69862262623771 0.61735674223578 0.27951640693475 137.327 > 49 50 Ba 0.03011604982321 0.60607026796998 0.62634998381812 137.327 > 50 51 Ba 0.96988395017679 0.10607026796999 0.87365001618188 137.327 > 51 52 Ba 0.46988395017679 0.39392973203002 0.12634998381812 137.327 > 52 53 Ba 0.46988395017679 0.10607026796999 0.62634998381812 137.327 > 53 54 Ba 0.96988395017679 0.39392973203002 0.37365001618188 137.327 > 54 55 Ba 0.03011604982321 0.89392973203002 0.12634998381812 137.327 > 55 56 Ba 0.53011604982321 0.60607026796998 0.87365001618188 137.327 > 56 *57 Ba 0.87290696482091 0.85608141854772 0.47210011024623 137.327 > 57 58 Ba 0.37290696482091 0.64391858145228 0.52789988975377 137.327 > 58 59 Ba 0.62709303517909 0.14391858145228 0.97210011024623 137.327 > 59 60 Ba 0.12709303517909 0.35608141854772 0.02789988975377 137.327 > 60 61 Ba 0.12709303517909 0.14391858145228 0.52789988975377 137.327 > 61 62 Ba 0.62709303517909 0.35608141854772 0.47210011024623 137.327 > 62 63 Ba 0.37290696482091 0.85608141854772 0.02789988975377 137.327 > 63 64 Ba 0.87290696482091 0.64391858145228 0.97210011024623 137.327 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.616243019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.118717669999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.838775999999998 Atomic positions (fractional): *1 N 0.39372907778098 0.82288604487426 0.22754531002611 14.007 > 1 2 N 0.89372907778098 0.82288604487426 0.22754531002611 14.007 > 1 3 N 0.14372907778098 0.67711395512574 0.77245468997389 14.007 > 2 4 N 0.64372907778098 0.67711395512574 0.77245468997389 14.007 > 2 5 N 0.35627092221902 0.17711395512574 0.72754531002611 14.007 > 3 6 N 0.85627092221902 0.17711395512574 0.72754531002611 14.007 > 3 7 N 0.10627092221902 0.32288604487426 0.27245468997389 14.007 > 4 8 N 0.60627092221902 0.32288604487426 0.27245468997389 14.007 > 4 9 N 0.10627092221902 0.17711395512574 0.77245468997389 14.007 > 5 10 N 0.60627092221902 0.17711395512574 0.77245468997389 14.007 > 5 11 N 0.35627092221902 0.32288604487426 0.22754531002611 14.007 > 6 12 N 0.85627092221902 0.32288604487426 0.22754531002611 14.007 > 6 13 N 0.14372907778098 0.82288604487426 0.27245468997389 14.007 > 7 14 N 0.64372907778098 0.82288604487426 0.27245468997389 14.007 > 7 15 N 0.39372907778098 0.67711395512574 0.72754531002611 14.007 > 8 16 N 0.89372907778098 0.67711395512574 0.72754531002611 14.007 > 8 *17 N 0.40535489270477 0.53496131696508 0.49516113622598 14.007 > 9 18 N 0.90535489270477 0.53496131696508 0.49516113622598 14.007 > 9 19 N 0.15535489270477 0.96503868303492 0.50483886377402 14.007 > 10 20 N 0.65535489270477 0.96503868303492 0.50483886377402 14.007 > 10 21 N 0.34464510729523 0.46503868303492 0.99516113622598 14.007 > 11 22 N 0.84464510729523 0.46503868303492 0.99516113622598 14.007 > 11 23 N 0.09464510729523 0.03496131696508 0.00483886377402 14.007 > 12 24 N 0.59464510729523 0.03496131696508 0.00483886377402 14.007 > 12 25 N 0.09464510729523 0.46503868303492 0.50483886377402 14.007 > 13 26 N 0.59464510729523 0.46503868303492 0.50483886377402 14.007 > 13 27 N 0.34464510729523 0.03496131696508 0.49516113622598 14.007 > 14 28 N 0.84464510729523 0.03496131696508 0.49516113622598 14.007 > 14 29 N 0.15535489270477 0.53496131696508 0.00483886377402 14.007 > 15 30 N 0.65535489270477 0.53496131696508 0.00483886377402 14.007 > 15 *31 N 0.31027088890040 0.78242347524764 0.99459350810480 14.007 > 16 32 N 0.81027088890040 0.78242347524764 0.99459350810480 14.007 > 16 *33 N 0.28493234155831 0.98463322189020 0.15223739046223 14.007 > 17 34 N 0.78493234155831 0.98463322189020 0.15223739046223 14.007 > 17 35 N 0.03493234155831 0.51536677810980 0.84776260953777 14.007 > 18 36 N 0.53493234155831 0.51536677810980 0.84776260953777 14.007 > 18 37 N 0.46506765844169 0.01536677810980 0.65223739046223 14.007 > 19 38 N 0.96506765844169 0.01536677810980 0.65223739046223 14.007 > 19 39 N 0.21506765844169 0.48463322189020 0.34776260953777 14.007 > 20 40 N 0.71506765844169 0.48463322189020 0.34776260953777 14.007 > 20 41 N 0.21506765844169 0.01536677810980 0.84776260953777 14.007 > 21 42 N 0.71506765844169 0.01536677810980 0.84776260953777 14.007 > 21 43 N 0.46506765844169 0.48463322189020 0.15223739046223 14.007 > 22 44 N 0.96506765844169 0.48463322189020 0.15223739046223 14.007 > 22 45 N 0.03493234155831 0.98463322189020 0.34776260953777 14.007 > 23 46 N 0.53493234155831 0.98463322189020 0.34776260953777 14.007 > 23 47 N 0.28493234155831 0.51536677810980 0.65223739046223 14.007 > 24 48 N 0.78493234155831 0.51536677810980 0.65223739046223 14.007 > 24 49 N 0.31027088890040 0.71757652475236 0.49459350810480 14.007 > 25 50 N 0.81027088890040 0.71757652475236 0.49459350810480 14.007 > 25 51 N 0.06027088890040 0.78242347524764 0.50540649189520 14.007 > 26 52 N 0.56027088890040 0.78242347524764 0.50540649189520 14.007 > 26 53 N 0.43972911109960 0.28242347524764 0.99459350810480 14.007 > 27 54 N 0.93972911109960 0.28242347524764 0.99459350810480 14.007 > 27 55 N 0.18972911109960 0.21757652475236 0.00540649189520 14.007 > 28 56 N 0.68972911109960 0.21757652475236 0.00540649189520 14.007 > 28 57 N 0.18972911109960 0.28242347524764 0.50540649189520 14.007 > 29 58 N 0.68972911109960 0.28242347524764 0.50540649189520 14.007 > 29 59 N 0.43972911109960 0.21757652475236 0.49459350810480 14.007 > 30 60 N 0.93972911109960 0.21757652475236 0.49459350810480 14.007 > 30 61 N 0.06027088890040 0.71757652475236 0.00540649189520 14.007 > 31 62 N 0.56027088890040 0.71757652475236 0.00540649189520 14.007 > 31 63 N 0.40535489270477 0.96503868303492 0.99516113622598 14.007 > 32 64 N 0.90535489270477 0.96503868303492 0.99516113622598 14.007 > 32 *65 Mo 0.34834845344315 0.88674238670996 0.09602406188834 95.960 > 33 66 Mo 0.84834845344315 0.88674238670996 0.09602406188834 95.960 > 33 67 Mo 0.09834845344315 0.61325761329004 0.90397593811166 95.960 > 34 68 Mo 0.59834845344315 0.61325761329004 0.90397593811166 95.960 > 34 69 Mo 0.40165154655685 0.11325761329004 0.59602406188834 95.960 > 35 70 Mo 0.90165154655685 0.11325761329004 0.59602406188834 95.960 > 35 71 Mo 0.15165154655685 0.38674238670996 0.40397593811166 95.960 > 36 72 Mo 0.65165154655685 0.38674238670996 0.40397593811166 95.960 > 36 73 Mo 0.15165154655685 0.11325761329004 0.90397593811166 95.960 > 37 74 Mo 0.65165154655685 0.11325761329004 0.90397593811166 95.960 > 37 75 Mo 0.40165154655685 0.38674238670996 0.09602406188834 95.960 > 38 76 Mo 0.90165154655685 0.38674238670996 0.09602406188834 95.960 > 38 77 Mo 0.09834845344315 0.88674238670996 0.40397593811166 95.960 > 39 78 Mo 0.59834845344315 0.88674238670996 0.40397593811166 95.960 > 39 79 Mo 0.34834845344315 0.61325761329004 0.59602406188834 95.960 > 40 80 Mo 0.84834845344315 0.61325761329004 0.59602406188834 95.960 > 40 *81 Ba 0.26505802491160 0.89392973203002 0.37365001618188 137.327 > 41 82 Ba 0.76505802491160 0.89392973203002 0.37365001618188 137.327 > 41 *83 Ba 0.09931131311885 0.88264325776422 0.72048359306525 137.327 > 42 84 Ba 0.59931131311885 0.88264325776422 0.72048359306525 137.327 > 42 85 Ba 0.40068868688115 0.38264325776422 0.77951640693475 137.327 > 43 86 Ba 0.90068868688115 0.38264325776422 0.77951640693475 137.327 > 43 87 Ba 0.15068868688115 0.11735674223578 0.22048359306525 137.327 > 44 88 Ba 0.65068868688115 0.11735674223578 0.22048359306525 137.327 > 44 89 Ba 0.15068868688115 0.38264325776422 0.72048359306525 137.327 > 45 90 Ba 0.65068868688115 0.38264325776422 0.72048359306525 137.327 > 45 91 Ba 0.40068868688115 0.11735674223578 0.27951640693475 137.327 > 46 92 Ba 0.90068868688115 0.11735674223578 0.27951640693475 137.327 > 46 93 Ba 0.09931131311885 0.61735674223578 0.22048359306525 137.327 > 47 94 Ba 0.59931131311885 0.61735674223578 0.22048359306525 137.327 > 47 95 Ba 0.34931131311885 0.88264325776422 0.77951640693475 137.327 > 48 96 Ba 0.84931131311885 0.88264325776422 0.77951640693475 137.327 > 48 97 Ba 0.34931131311885 0.61735674223578 0.27951640693475 137.327 > 49 98 Ba 0.84931131311885 0.61735674223578 0.27951640693475 137.327 > 49 99 Ba 0.01505802491160 0.60607026796998 0.62634998381812 137.327 > 50 100 Ba 0.51505802491160 0.60607026796998 0.62634998381812 137.327 > 50 101 Ba 0.48494197508840 0.10607026796999 0.87365001618188 137.327 > 51 102 Ba 0.98494197508840 0.10607026796999 0.87365001618188 137.327 > 51 103 Ba 0.23494197508840 0.39392973203002 0.12634998381812 137.327 > 52 104 Ba 0.73494197508840 0.39392973203002 0.12634998381812 137.327 > 52 105 Ba 0.23494197508840 0.10607026796999 0.62634998381812 137.327 > 53 106 Ba 0.73494197508840 0.10607026796999 0.62634998381812 137.327 > 53 107 Ba 0.48494197508840 0.39392973203002 0.37365001618188 137.327 > 54 108 Ba 0.98494197508840 0.39392973203002 0.37365001618188 137.327 > 54 109 Ba 0.01505802491160 0.89392973203002 0.12634998381812 137.327 > 55 110 Ba 0.51505802491160 0.89392973203002 0.12634998381812 137.327 > 55 111 Ba 0.26505802491160 0.60607026796998 0.87365001618188 137.327 > 56 112 Ba 0.76505802491160 0.60607026796998 0.87365001618188 137.327 > 56 *113 Ba 0.43645348241046 0.85608141854772 0.47210011024623 137.327 > 57 114 Ba 0.93645348241046 0.85608141854772 0.47210011024623 137.327 > 57 115 Ba 0.18645348241046 0.64391858145228 0.52789988975377 137.327 > 58 116 Ba 0.68645348241046 0.64391858145228 0.52789988975377 137.327 > 58 117 Ba 0.31354651758954 0.14391858145228 0.97210011024623 137.327 > 59 118 Ba 0.81354651758954 0.14391858145228 0.97210011024623 137.327 > 59 119 Ba 0.06354651758954 0.35608141854772 0.02789988975377 137.327 > 60 120 Ba 0.56354651758954 0.35608141854772 0.02789988975377 137.327 > 60 121 Ba 0.06354651758954 0.14391858145228 0.52789988975377 137.327 > 61 122 Ba 0.56354651758954 0.14391858145228 0.52789988975377 137.327 > 61 123 Ba 0.31354651758954 0.35608141854772 0.47210011024623 137.327 > 62 124 Ba 0.81354651758954 0.35608141854772 0.47210011024623 137.327 > 62 125 Ba 0.18645348241046 0.85608141854772 0.02789988975377 137.327 > 63 126 Ba 0.68645348241046 0.85608141854772 0.02789988975377 137.327 > 63 127 Ba 0.43645348241046 0.64391858145228 0.97210011024623 137.327 > 64 128 Ba 0.93645348241046 0.64391858145228 0.97210011024623 137.327 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8228133 0.0000000 0.0000000 0.0000000 5.8504371 0.0000000 0.0000000 0.0000000 6.2610849 -------------------------- Born effective charges -------------------------- 1 N -2.3894191 0.1864643 -0.9400415 0.1629113 -2.3676229 0.9157254 -0.8331684 1.0839618 -3.5150186 2 N -2.3894191 -0.1864643 0.9400415 -0.1629113 -2.3676229 0.9157254 0.8331684 1.0839618 -3.5150186 3 N -2.3894191 0.1864643 0.9400415 0.1629113 -2.3676229 -0.9157254 0.8331684 -1.0839618 -3.5150186 4 N -2.3894191 -0.1864643 -0.9400415 -0.1629113 -2.3676229 -0.9157254 -0.8331684 -1.0839618 -3.5150186 5 N -2.3894191 0.1864643 -0.9400415 0.1629113 -2.3676229 0.9157254 -0.8331684 1.0839618 -3.5150186 6 N -2.3894191 -0.1864643 0.9400415 -0.1629113 -2.3676229 0.9157254 0.8331684 1.0839618 -3.5150186 7 N -2.3894191 0.1864643 0.9400415 0.1629113 -2.3676229 -0.9157254 0.8331684 -1.0839618 -3.5150186 8 N -2.3894191 -0.1864643 -0.9400415 -0.1629113 -2.3676229 -0.9157254 -0.8331684 -1.0839618 -3.5150186 9 N -2.8388992 0.8424754 0.7392141 0.9426116 -2.2479943 -0.9616743 0.7429914 -0.9446356 -2.6956238 10 N -2.8388992 -0.8424754 -0.7392141 -0.9426116 -2.2479943 -0.9616743 -0.7429914 -0.9446356 -2.6956238 11 N -2.8388992 0.8424754 -0.7392141 0.9426116 -2.2479943 0.9616743 -0.7429914 0.9446356 -2.6956238 12 N -2.8388992 -0.8424754 0.7392141 -0.9426116 -2.2479943 0.9616743 0.7429914 0.9446356 -2.6956238 13 N -2.8388992 0.8424754 0.7392141 0.9426116 -2.2479943 -0.9616743 0.7429914 -0.9446356 -2.6956238 14 N -2.8388992 -0.8424754 -0.7392141 -0.9426116 -2.2479943 -0.9616743 -0.7429914 -0.9446356 -2.6956238 15 N -2.8388992 0.8424754 -0.7392141 0.9426116 -2.2479943 0.9616743 -0.7429914 0.9446356 -2.6956238 16 N -2.2930367 -0.6478247 -0.6751120 -0.6736704 -2.9426168 -1.2250462 -0.6712115 -1.4371321 -2.6983087 17 N -2.8994156 0.8252217 0.4387492 1.0224029 -2.4820815 -0.0795841 0.7709121 -0.2319353 -2.3755881 18 N -2.8994156 -0.8252217 -0.4387492 -1.0224029 -2.4820815 -0.0795841 -0.7709121 -0.2319353 -2.3755881 19 N -2.8994156 0.8252217 -0.4387492 1.0224029 -2.4820815 0.0795841 -0.7709121 0.2319353 -2.3755881 20 N -2.8994156 -0.8252217 0.4387492 -1.0224029 -2.4820815 0.0795841 0.7709121 0.2319353 -2.3755881 21 N -2.8994156 0.8252217 0.4387492 1.0224029 -2.4820815 -0.0795841 0.7709121 -0.2319353 -2.3755881 22 N -2.8994156 -0.8252217 -0.4387492 -1.0224029 -2.4820815 -0.0795841 -0.7709121 -0.2319353 -2.3755881 23 N -2.8994156 0.8252217 -0.4387492 1.0224029 -2.4820815 0.0795841 -0.7709121 0.2319353 -2.3755881 24 N -2.8994156 -0.8252217 0.4387492 -1.0224029 -2.4820815 0.0795841 0.7709121 0.2319353 -2.3755881 25 N -2.2930367 0.6478247 -0.6751120 0.6736704 -2.9426168 1.2250462 -0.6712115 1.4371321 -2.6983087 26 N -2.2930367 -0.6478247 0.6751120 -0.6736704 -2.9426168 1.2250462 0.6712115 1.4371321 -2.6983087 27 N -2.2930367 0.6478247 0.6751120 0.6736704 -2.9426168 -1.2250462 0.6712115 -1.4371321 -2.6983087 28 N -2.2930367 -0.6478247 -0.6751120 -0.6736704 -2.9426168 -1.2250462 -0.6712115 -1.4371321 -2.6983087 29 N -2.2930367 0.6478247 -0.6751120 0.6736704 -2.9426168 1.2250462 -0.6712115 1.4371321 -2.6983087 30 N -2.2930367 -0.6478247 0.6751120 -0.6736704 -2.9426168 1.2250462 0.6712115 1.4371321 -2.6983087 31 N -2.2930367 0.6478247 0.6751120 0.6736704 -2.9426168 -1.2250462 0.6712115 -1.4371321 -2.6983087 32 N -2.8388992 -0.8424754 0.7392141 -0.9426116 -2.2479943 0.9616743 0.7429914 0.9446356 -2.6956238 33 Mo 2.5881261 -0.0339094 0.3446356 -0.1506312 2.3808261 -0.1282071 0.1085563 0.2687044 2.9926632 34 Mo 2.5881261 0.0339094 -0.3446356 0.1506312 2.3808261 -0.1282071 -0.1085563 0.2687044 2.9926632 35 Mo 2.5881261 -0.0339094 -0.3446356 -0.1506312 2.3808261 0.1282071 -0.1085563 -0.2687044 2.9926632 36 Mo 2.5881261 0.0339094 0.3446356 0.1506312 2.3808261 0.1282071 0.1085563 -0.2687044 2.9926632 37 Mo 2.5881261 -0.0339094 0.3446356 -0.1506312 2.3808261 -0.1282071 0.1085563 0.2687044 2.9926632 38 Mo 2.5881261 0.0339094 -0.3446356 0.1506312 2.3808261 -0.1282071 -0.1085563 0.2687044 2.9926632 39 Mo 2.5881261 -0.0339094 -0.3446356 -0.1506312 2.3808261 0.1282071 -0.1085563 -0.2687044 2.9926632 40 Mo 2.5881261 0.0339094 0.3446356 0.1506312 2.3808261 0.1282071 0.1085563 -0.2687044 2.9926632 41 Ba 3.1718750 0.2706638 -0.0011527 0.2365854 2.2235754 -0.1953877 0.0322867 -0.2959935 2.6626891 42 Ba 1.7432383 -0.1098141 0.3566616 -0.2178234 3.0345806 -0.0873374 0.4990713 -0.1390682 3.3015485 43 Ba 1.7432383 0.1098141 0.3566616 0.2178234 3.0345806 0.0873374 0.4990713 0.1390682 3.3015485 44 Ba 1.7432383 -0.1098141 -0.3566616 -0.2178234 3.0345806 0.0873374 -0.4990713 0.1390682 3.3015485 45 Ba 1.7432383 0.1098141 -0.3566616 0.2178234 3.0345806 -0.0873374 -0.4990713 -0.1390682 3.3015485 46 Ba 1.7432383 -0.1098141 0.3566616 -0.2178234 3.0345806 -0.0873374 0.4990713 -0.1390682 3.3015485 47 Ba 1.7432383 0.1098141 0.3566616 0.2178234 3.0345806 0.0873374 0.4990713 0.1390682 3.3015485 48 Ba 1.7432383 -0.1098141 -0.3566616 -0.2178234 3.0345806 0.0873374 -0.4990713 0.1390682 3.3015485 49 Ba 1.7432383 0.1098141 -0.3566616 0.2178234 3.0345806 -0.0873374 -0.4990713 -0.1390682 3.3015485 50 Ba 3.1718750 -0.2706638 0.0011527 -0.2365854 2.2235754 -0.1953877 -0.0322867 -0.2959935 2.6626891 51 Ba 3.1718750 0.2706638 0.0011527 0.2365854 2.2235754 0.1953877 -0.0322867 0.2959935 2.6626891 52 Ba 3.1718750 -0.2706638 -0.0011527 -0.2365854 2.2235754 0.1953877 0.0322867 0.2959935 2.6626891 53 Ba 3.1718750 0.2706638 -0.0011527 0.2365854 2.2235754 -0.1953877 0.0322867 -0.2959935 2.6626891 54 Ba 3.1718750 -0.2706638 0.0011527 -0.2365854 2.2235754 -0.1953877 -0.0322867 -0.2959935 2.6626891 55 Ba 3.1718750 0.2706638 0.0011527 0.2365854 2.2235754 0.1953877 -0.0322867 0.2959935 2.6626891 56 Ba 3.1718750 -0.2706638 -0.0011527 -0.2365854 2.2235754 0.1953877 0.0322867 0.2959935 2.6626891 57 Ba 2.9175312 0.1642401 -0.1124856 0.2392250 2.4013335 0.2880047 -0.1233135 0.2314678 2.3276382 58 Ba 2.9175312 -0.1642401 0.1124856 -0.2392250 2.4013335 0.2880047 0.1233135 0.2314678 2.3276382 59 Ba 2.9175312 0.1642401 0.1124856 0.2392250 2.4013335 -0.2880047 0.1233135 -0.2314678 2.3276382 60 Ba 2.9175312 -0.1642401 -0.1124856 -0.2392250 2.4013335 -0.2880047 -0.1233135 -0.2314678 2.3276382 61 Ba 2.9175312 0.1642401 -0.1124856 0.2392250 2.4013335 0.2880047 -0.1233135 0.2314678 2.3276382 62 Ba 2.9175312 -0.1642401 0.1124856 -0.2392250 2.4013335 0.2880047 0.1233135 0.2314678 2.3276382 63 Ba 2.9175312 0.1642401 0.1124856 0.2392250 2.4013335 -0.2880047 0.1233135 -0.2314678 2.3276382 64 Ba 2.9175312 -0.1642401 -0.1124856 -0.2392250 2.4013335 -0.2880047 -0.1233135 -0.2314678 2.3276382 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 3.699 Solver_block: 200 / 960 - Time: 2.633 Solver_block: 300 / 960 - Time: 1.783 Solver_block: 400 / 960 - Time: 1.413 Solver_block: 500 / 960 - Time: 2.192 Solver_block: 600 / 960 - Time: 2.005 Solver_block: 700 / 960 - Time: 1.954 Solver_block: 800 / 960 - Time: 1.579 Solver_block: 900 / 960 - Time: 1.479 Solver_block: 960 / 960 - Time: 1.242 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 20.947 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True 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 2026-01-07 23:04:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:04:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.308121509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.118717669999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.838775999999998 Atomic positions (fractional): 1 N 0.78745815556196 0.82288604487426 0.22754531002611 14.007 2 N 0.28745815556196 0.67711395512574 0.77245468997389 14.007 3 N 0.71254184443804 0.17711395512574 0.72754531002611 14.007 4 N 0.21254184443804 0.32288604487426 0.27245468997389 14.007 5 N 0.21254184443804 0.17711395512574 0.77245468997389 14.007 6 N 0.71254184443804 0.32288604487426 0.22754531002611 14.007 7 N 0.28745815556196 0.82288604487426 0.27245468997389 14.007 8 N 0.78745815556196 0.67711395512574 0.72754531002611 14.007 9 N 0.81070978540954 0.53496131696508 0.49516113622598 14.007 10 N 0.31070978540954 0.96503868303492 0.50483886377402 14.007 11 N 0.68929021459046 0.46503868303492 0.99516113622598 14.007 12 N 0.18929021459046 0.03496131696508 0.00483886377402 14.007 13 N 0.18929021459046 0.46503868303492 0.50483886377402 14.007 14 N 0.68929021459046 0.03496131696508 0.49516113622598 14.007 15 N 0.31070978540954 0.53496131696508 0.00483886377402 14.007 16 N 0.62054177780080 0.78242347524764 0.99459350810480 14.007 17 N 0.56986468311662 0.98463322189020 0.15223739046223 14.007 18 N 0.06986468311662 0.51536677810980 0.84776260953777 14.007 19 N 0.93013531688338 0.01536677810980 0.65223739046223 14.007 20 N 0.43013531688338 0.48463322189020 0.34776260953777 14.007 21 N 0.43013531688338 0.01536677810980 0.84776260953777 14.007 22 N 0.93013531688338 0.48463322189020 0.15223739046223 14.007 23 N 0.06986468311662 0.98463322189020 0.34776260953777 14.007 24 N 0.56986468311662 0.51536677810980 0.65223739046223 14.007 25 N 0.62054177780080 0.71757652475236 0.49459350810480 14.007 26 N 0.12054177780080 0.78242347524764 0.50540649189520 14.007 27 N 0.87945822219920 0.28242347524764 0.99459350810480 14.007 28 N 0.37945822219920 0.21757652475236 0.00540649189520 14.007 29 N 0.37945822219920 0.28242347524764 0.50540649189520 14.007 30 N 0.87945822219920 0.21757652475236 0.49459350810480 14.007 31 N 0.12054177780080 0.71757652475236 0.00540649189520 14.007 32 N 0.81070978540954 0.96503868303492 0.99516113622598 14.007 33 Mo 0.69669690688630 0.88674238670996 0.09602406188834 95.960 34 Mo 0.19669690688630 0.61325761329004 0.90397593811166 95.960 35 Mo 0.80330309311370 0.11325761329004 0.59602406188834 95.960 36 Mo 0.30330309311370 0.38674238670996 0.40397593811166 95.960 37 Mo 0.30330309311370 0.11325761329004 0.90397593811166 95.960 38 Mo 0.80330309311370 0.38674238670996 0.09602406188834 95.960 39 Mo 0.19669690688630 0.88674238670996 0.40397593811166 95.960 40 Mo 0.69669690688630 0.61325761329004 0.59602406188834 95.960 41 Ba 0.53011604982321 0.89392973203002 0.37365001618188 137.327 42 Ba 0.19862262623771 0.88264325776422 0.72048359306525 137.327 43 Ba 0.80137737376229 0.38264325776422 0.77951640693475 137.327 44 Ba 0.30137737376229 0.11735674223578 0.22048359306525 137.327 45 Ba 0.30137737376229 0.38264325776422 0.72048359306525 137.327 46 Ba 0.80137737376229 0.11735674223578 0.27951640693475 137.327 47 Ba 0.19862262623771 0.61735674223578 0.22048359306525 137.327 48 Ba 0.69862262623771 0.88264325776422 0.77951640693475 137.327 49 Ba 0.69862262623771 0.61735674223578 0.27951640693475 137.327 50 Ba 0.03011604982321 0.60607026796998 0.62634998381812 137.327 51 Ba 0.96988395017679 0.10607026796999 0.87365001618188 137.327 52 Ba 0.46988395017679 0.39392973203002 0.12634998381812 137.327 53 Ba 0.46988395017679 0.10607026796999 0.62634998381812 137.327 54 Ba 0.96988395017679 0.39392973203002 0.37365001618188 137.327 55 Ba 0.03011604982321 0.89392973203002 0.12634998381812 137.327 56 Ba 0.53011604982321 0.60607026796998 0.87365001618188 137.327 57 Ba 0.87290696482091 0.85608141854772 0.47210011024623 137.327 58 Ba 0.37290696482091 0.64391858145228 0.52789988975377 137.327 59 Ba 0.62709303517909 0.14391858145228 0.97210011024623 137.327 60 Ba 0.12709303517909 0.35608141854772 0.02789988975377 137.327 61 Ba 0.12709303517909 0.14391858145228 0.52789988975377 137.327 62 Ba 0.62709303517909 0.35608141854772 0.47210011024623 137.327 63 Ba 0.37290696482091 0.85608141854772 0.02789988975377 137.327 64 Ba 0.87290696482091 0.64391858145228 0.97210011024623 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.616243019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.118717669999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.838775999999998 Atomic positions (fractional): 1 N 0.39372907778098 0.82288604487426 0.22754531002611 14.007 > 1 2 N 0.89372907778098 0.82288604487426 0.22754531002611 14.007 > 1 3 N 0.14372907778098 0.67711395512574 0.77245468997389 14.007 > 3 4 N 0.64372907778098 0.67711395512574 0.77245468997389 14.007 > 3 5 N 0.35627092221902 0.17711395512574 0.72754531002611 14.007 > 5 6 N 0.85627092221902 0.17711395512574 0.72754531002611 14.007 > 5 7 N 0.10627092221902 0.32288604487426 0.27245468997389 14.007 > 7 8 N 0.60627092221902 0.32288604487426 0.27245468997389 14.007 > 7 9 N 0.10627092221902 0.17711395512574 0.77245468997389 14.007 > 9 10 N 0.60627092221902 0.17711395512574 0.77245468997389 14.007 > 9 11 N 0.35627092221902 0.32288604487426 0.22754531002611 14.007 > 11 12 N 0.85627092221902 0.32288604487426 0.22754531002611 14.007 > 11 13 N 0.14372907778098 0.82288604487426 0.27245468997389 14.007 > 13 14 N 0.64372907778098 0.82288604487426 0.27245468997389 14.007 > 13 15 N 0.39372907778098 0.67711395512574 0.72754531002611 14.007 > 15 16 N 0.89372907778098 0.67711395512574 0.72754531002611 14.007 > 15 17 N 0.40535489270477 0.53496131696508 0.49516113622598 14.007 > 17 18 N 0.90535489270477 0.53496131696508 0.49516113622598 14.007 > 17 19 N 0.15535489270477 0.96503868303492 0.50483886377402 14.007 > 19 20 N 0.65535489270477 0.96503868303492 0.50483886377402 14.007 > 19 21 N 0.34464510729523 0.46503868303492 0.99516113622598 14.007 > 21 22 N 0.84464510729523 0.46503868303492 0.99516113622598 14.007 > 21 23 N 0.09464510729523 0.03496131696508 0.00483886377402 14.007 > 23 24 N 0.59464510729523 0.03496131696508 0.00483886377402 14.007 > 23 25 N 0.09464510729523 0.46503868303492 0.50483886377402 14.007 > 25 26 N 0.59464510729523 0.46503868303492 0.50483886377402 14.007 > 25 27 N 0.34464510729523 0.03496131696508 0.49516113622598 14.007 > 27 28 N 0.84464510729523 0.03496131696508 0.49516113622598 14.007 > 27 29 N 0.15535489270477 0.53496131696508 0.00483886377402 14.007 > 29 30 N 0.65535489270477 0.53496131696508 0.00483886377402 14.007 > 29 31 N 0.31027088890040 0.78242347524764 0.99459350810480 14.007 > 31 32 N 0.81027088890040 0.78242347524764 0.99459350810480 14.007 > 31 33 N 0.28493234155831 0.98463322189020 0.15223739046223 14.007 > 33 34 N 0.78493234155831 0.98463322189020 0.15223739046223 14.007 > 33 35 N 0.03493234155831 0.51536677810980 0.84776260953777 14.007 > 35 36 N 0.53493234155831 0.51536677810980 0.84776260953777 14.007 > 35 37 N 0.46506765844169 0.01536677810980 0.65223739046223 14.007 > 37 38 N 0.96506765844169 0.01536677810980 0.65223739046223 14.007 > 37 39 N 0.21506765844169 0.48463322189020 0.34776260953777 14.007 > 39 40 N 0.71506765844169 0.48463322189020 0.34776260953777 14.007 > 39 41 N 0.21506765844169 0.01536677810980 0.84776260953777 14.007 > 41 42 N 0.71506765844169 0.01536677810980 0.84776260953777 14.007 > 41 43 N 0.46506765844169 0.48463322189020 0.15223739046223 14.007 > 43 44 N 0.96506765844169 0.48463322189020 0.15223739046223 14.007 > 43 45 N 0.03493234155831 0.98463322189020 0.34776260953777 14.007 > 45 46 N 0.53493234155831 0.98463322189020 0.34776260953777 14.007 > 45 47 N 0.28493234155831 0.51536677810980 0.65223739046223 14.007 > 47 48 N 0.78493234155831 0.51536677810980 0.65223739046223 14.007 > 47 49 N 0.31027088890040 0.71757652475236 0.49459350810480 14.007 > 49 50 N 0.81027088890040 0.71757652475236 0.49459350810480 14.007 > 49 51 N 0.06027088890040 0.78242347524764 0.50540649189520 14.007 > 51 52 N 0.56027088890040 0.78242347524764 0.50540649189520 14.007 > 51 53 N 0.43972911109960 0.28242347524764 0.99459350810480 14.007 > 53 54 N 0.93972911109960 0.28242347524764 0.99459350810480 14.007 > 53 55 N 0.18972911109960 0.21757652475236 0.00540649189520 14.007 > 55 56 N 0.68972911109960 0.21757652475236 0.00540649189520 14.007 > 55 57 N 0.18972911109960 0.28242347524764 0.50540649189520 14.007 > 57 58 N 0.68972911109960 0.28242347524764 0.50540649189520 14.007 > 57 59 N 0.43972911109960 0.21757652475236 0.49459350810480 14.007 > 59 60 N 0.93972911109960 0.21757652475236 0.49459350810480 14.007 > 59 61 N 0.06027088890040 0.71757652475236 0.00540649189520 14.007 > 61 62 N 0.56027088890040 0.71757652475236 0.00540649189520 14.007 > 61 63 N 0.40535489270477 0.96503868303492 0.99516113622598 14.007 > 63 64 N 0.90535489270477 0.96503868303492 0.99516113622598 14.007 > 63 65 Mo 0.34834845344315 0.88674238670996 0.09602406188834 95.960 > 65 66 Mo 0.84834845344315 0.88674238670996 0.09602406188834 95.960 > 65 67 Mo 0.09834845344315 0.61325761329004 0.90397593811166 95.960 > 67 68 Mo 0.59834845344315 0.61325761329004 0.90397593811166 95.960 > 67 69 Mo 0.40165154655685 0.11325761329004 0.59602406188834 95.960 > 69 70 Mo 0.90165154655685 0.11325761329004 0.59602406188834 95.960 > 69 71 Mo 0.15165154655685 0.38674238670996 0.40397593811166 95.960 > 71 72 Mo 0.65165154655685 0.38674238670996 0.40397593811166 95.960 > 71 73 Mo 0.15165154655685 0.11325761329004 0.90397593811166 95.960 > 73 74 Mo 0.65165154655685 0.11325761329004 0.90397593811166 95.960 > 73 75 Mo 0.40165154655685 0.38674238670996 0.09602406188834 95.960 > 75 76 Mo 0.90165154655685 0.38674238670996 0.09602406188834 95.960 > 75 77 Mo 0.09834845344315 0.88674238670996 0.40397593811166 95.960 > 77 78 Mo 0.59834845344315 0.88674238670996 0.40397593811166 95.960 > 77 79 Mo 0.34834845344315 0.61325761329004 0.59602406188834 95.960 > 79 80 Mo 0.84834845344315 0.61325761329004 0.59602406188834 95.960 > 79 81 Ba 0.26505802491160 0.89392973203002 0.37365001618188 137.327 > 81 82 Ba 0.76505802491160 0.89392973203002 0.37365001618188 137.327 > 81 83 Ba 0.09931131311885 0.88264325776422 0.72048359306525 137.327 > 83 84 Ba 0.59931131311885 0.88264325776422 0.72048359306525 137.327 > 83 85 Ba 0.40068868688115 0.38264325776422 0.77951640693475 137.327 > 85 86 Ba 0.90068868688115 0.38264325776422 0.77951640693475 137.327 > 85 87 Ba 0.15068868688115 0.11735674223578 0.22048359306525 137.327 > 87 88 Ba 0.65068868688115 0.11735674223578 0.22048359306525 137.327 > 87 89 Ba 0.15068868688115 0.38264325776422 0.72048359306525 137.327 > 89 90 Ba 0.65068868688115 0.38264325776422 0.72048359306525 137.327 > 89 91 Ba 0.40068868688115 0.11735674223578 0.27951640693475 137.327 > 91 92 Ba 0.90068868688115 0.11735674223578 0.27951640693475 137.327 > 91 93 Ba 0.09931131311885 0.61735674223578 0.22048359306525 137.327 > 93 94 Ba 0.59931131311885 0.61735674223578 0.22048359306525 137.327 > 93 95 Ba 0.34931131311885 0.88264325776422 0.77951640693475 137.327 > 95 96 Ba 0.84931131311885 0.88264325776422 0.77951640693475 137.327 > 95 97 Ba 0.34931131311885 0.61735674223578 0.27951640693475 137.327 > 97 98 Ba 0.84931131311885 0.61735674223578 0.27951640693475 137.327 > 97 99 Ba 0.01505802491160 0.60607026796998 0.62634998381812 137.327 > 99 100 Ba 0.51505802491160 0.60607026796998 0.62634998381812 137.327 > 99 101 Ba 0.48494197508840 0.10607026796999 0.87365001618188 137.327 > 101 102 Ba 0.98494197508840 0.10607026796999 0.87365001618188 137.327 > 101 103 Ba 0.23494197508840 0.39392973203002 0.12634998381812 137.327 > 103 104 Ba 0.73494197508840 0.39392973203002 0.12634998381812 137.327 > 103 105 Ba 0.23494197508840 0.10607026796999 0.62634998381812 137.327 > 105 106 Ba 0.73494197508840 0.10607026796999 0.62634998381812 137.327 > 105 107 Ba 0.48494197508840 0.39392973203002 0.37365001618188 137.327 > 107 108 Ba 0.98494197508840 0.39392973203002 0.37365001618188 137.327 > 107 109 Ba 0.01505802491160 0.89392973203002 0.12634998381812 137.327 > 109 110 Ba 0.51505802491160 0.89392973203002 0.12634998381812 137.327 > 109 111 Ba 0.26505802491160 0.60607026796998 0.87365001618188 137.327 > 111 112 Ba 0.76505802491160 0.60607026796998 0.87365001618188 137.327 > 111 113 Ba 0.43645348241046 0.85608141854772 0.47210011024623 137.327 > 113 114 Ba 0.93645348241046 0.85608141854772 0.47210011024623 137.327 > 113 115 Ba 0.18645348241046 0.64391858145228 0.52789988975377 137.327 > 115 116 Ba 0.68645348241046 0.64391858145228 0.52789988975377 137.327 > 115 117 Ba 0.31354651758954 0.14391858145228 0.97210011024623 137.327 > 117 118 Ba 0.81354651758954 0.14391858145228 0.97210011024623 137.327 > 117 119 Ba 0.06354651758954 0.35608141854772 0.02789988975377 137.327 > 119 120 Ba 0.56354651758954 0.35608141854772 0.02789988975377 137.327 > 119 121 Ba 0.06354651758954 0.14391858145228 0.52789988975377 137.327 > 121 122 Ba 0.56354651758954 0.14391858145228 0.52789988975377 137.327 > 121 123 Ba 0.31354651758954 0.35608141854772 0.47210011024623 137.327 > 123 124 Ba 0.81354651758954 0.35608141854772 0.47210011024623 137.327 > 123 125 Ba 0.18645348241046 0.85608141854772 0.02789988975377 137.327 > 125 126 Ba 0.68645348241046 0.85608141854772 0.02789988975377 137.327 > 125 127 Ba 0.43645348241046 0.64391858145228 0.97210011024623 137.327 > 127 128 Ba 0.93645348241046 0.64391858145228 0.97210011024623 137.327 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8228133 0.0000000 0.0000000 0.0000000 5.8504371 0.0000000 0.0000000 0.0000000 6.2610849 -------------------------- Born effective charges -------------------------- 1 N -2.3894191 0.1864643 -0.9400415 0.1629113 -2.3676229 0.9157254 -0.8331684 1.0839618 -3.5150186 2 N -2.3894191 -0.1864643 0.9400415 -0.1629113 -2.3676229 0.9157254 0.8331684 1.0839618 -3.5150186 3 N -2.3894191 0.1864643 0.9400415 0.1629113 -2.3676229 -0.9157254 0.8331684 -1.0839618 -3.5150186 4 N -2.3894191 -0.1864643 -0.9400415 -0.1629113 -2.3676229 -0.9157254 -0.8331684 -1.0839618 -3.5150186 5 N -2.3894191 0.1864643 -0.9400415 0.1629113 -2.3676229 0.9157254 -0.8331684 1.0839618 -3.5150186 6 N -2.3894191 -0.1864643 0.9400415 -0.1629113 -2.3676229 0.9157254 0.8331684 1.0839618 -3.5150186 7 N -2.3894191 0.1864643 0.9400415 0.1629113 -2.3676229 -0.9157254 0.8331684 -1.0839618 -3.5150186 8 N -2.3894191 -0.1864643 -0.9400415 -0.1629113 -2.3676229 -0.9157254 -0.8331684 -1.0839618 -3.5150186 9 N -2.8388992 0.8424754 0.7392141 0.9426116 -2.2479943 -0.9616743 0.7429914 -0.9446356 -2.6956238 10 N -2.8388992 -0.8424754 -0.7392141 -0.9426116 -2.2479943 -0.9616743 -0.7429914 -0.9446356 -2.6956238 11 N -2.8388992 0.8424754 -0.7392141 0.9426116 -2.2479943 0.9616743 -0.7429914 0.9446356 -2.6956238 12 N -2.8388992 -0.8424754 0.7392141 -0.9426116 -2.2479943 0.9616743 0.7429914 0.9446356 -2.6956238 13 N -2.8388992 0.8424754 0.7392141 0.9426116 -2.2479943 -0.9616743 0.7429914 -0.9446356 -2.6956238 14 N -2.8388992 -0.8424754 -0.7392141 -0.9426116 -2.2479943 -0.9616743 -0.7429914 -0.9446356 -2.6956238 15 N -2.8388992 0.8424754 -0.7392141 0.9426116 -2.2479943 0.9616743 -0.7429914 0.9446356 -2.6956238 16 N -2.2930367 -0.6478247 -0.6751120 -0.6736704 -2.9426168 -1.2250462 -0.6712115 -1.4371321 -2.6983087 17 N -2.8994156 0.8252217 0.4387492 1.0224029 -2.4820815 -0.0795841 0.7709121 -0.2319353 -2.3755881 18 N -2.8994156 -0.8252217 -0.4387492 -1.0224029 -2.4820815 -0.0795841 -0.7709121 -0.2319353 -2.3755881 19 N -2.8994156 0.8252217 -0.4387492 1.0224029 -2.4820815 0.0795841 -0.7709121 0.2319353 -2.3755881 20 N -2.8994156 -0.8252217 0.4387492 -1.0224029 -2.4820815 0.0795841 0.7709121 0.2319353 -2.3755881 21 N -2.8994156 0.8252217 0.4387492 1.0224029 -2.4820815 -0.0795841 0.7709121 -0.2319353 -2.3755881 22 N -2.8994156 -0.8252217 -0.4387492 -1.0224029 -2.4820815 -0.0795841 -0.7709121 -0.2319353 -2.3755881 23 N -2.8994156 0.8252217 -0.4387492 1.0224029 -2.4820815 0.0795841 -0.7709121 0.2319353 -2.3755881 24 N -2.8994156 -0.8252217 0.4387492 -1.0224029 -2.4820815 0.0795841 0.7709121 0.2319353 -2.3755881 25 N -2.2930367 0.6478247 -0.6751120 0.6736704 -2.9426168 1.2250462 -0.6712115 1.4371321 -2.6983087 26 N -2.2930367 -0.6478247 0.6751120 -0.6736704 -2.9426168 1.2250462 0.6712115 1.4371321 -2.6983087 27 N -2.2930367 0.6478247 0.6751120 0.6736704 -2.9426168 -1.2250462 0.6712115 -1.4371321 -2.6983087 28 N -2.2930367 -0.6478247 -0.6751120 -0.6736704 -2.9426168 -1.2250462 -0.6712115 -1.4371321 -2.6983087 29 N -2.2930367 0.6478247 -0.6751120 0.6736704 -2.9426168 1.2250462 -0.6712115 1.4371321 -2.6983087 30 N -2.2930367 -0.6478247 0.6751120 -0.6736704 -2.9426168 1.2250462 0.6712115 1.4371321 -2.6983087 31 N -2.2930367 0.6478247 0.6751120 0.6736704 -2.9426168 -1.2250462 0.6712115 -1.4371321 -2.6983087 32 N -2.8388992 -0.8424754 0.7392141 -0.9426116 -2.2479943 0.9616743 0.7429914 0.9446356 -2.6956238 33 Mo 2.5881261 -0.0339094 0.3446356 -0.1506312 2.3808261 -0.1282071 0.1085563 0.2687044 2.9926632 34 Mo 2.5881261 0.0339094 -0.3446356 0.1506312 2.3808261 -0.1282071 -0.1085563 0.2687044 2.9926632 35 Mo 2.5881261 -0.0339094 -0.3446356 -0.1506312 2.3808261 0.1282071 -0.1085563 -0.2687044 2.9926632 36 Mo 2.5881261 0.0339094 0.3446356 0.1506312 2.3808261 0.1282071 0.1085563 -0.2687044 2.9926632 37 Mo 2.5881261 -0.0339094 0.3446356 -0.1506312 2.3808261 -0.1282071 0.1085563 0.2687044 2.9926632 38 Mo 2.5881261 0.0339094 -0.3446356 0.1506312 2.3808261 -0.1282071 -0.1085563 0.2687044 2.9926632 39 Mo 2.5881261 -0.0339094 -0.3446356 -0.1506312 2.3808261 0.1282071 -0.1085563 -0.2687044 2.9926632 40 Mo 2.5881261 0.0339094 0.3446356 0.1506312 2.3808261 0.1282071 0.1085563 -0.2687044 2.9926632 41 Ba 3.1718750 0.2706638 -0.0011527 0.2365854 2.2235754 -0.1953877 0.0322867 -0.2959935 2.6626891 42 Ba 1.7432383 -0.1098141 0.3566616 -0.2178234 3.0345806 -0.0873374 0.4990713 -0.1390682 3.3015485 43 Ba 1.7432383 0.1098141 0.3566616 0.2178234 3.0345806 0.0873374 0.4990713 0.1390682 3.3015485 44 Ba 1.7432383 -0.1098141 -0.3566616 -0.2178234 3.0345806 0.0873374 -0.4990713 0.1390682 3.3015485 45 Ba 1.7432383 0.1098141 -0.3566616 0.2178234 3.0345806 -0.0873374 -0.4990713 -0.1390682 3.3015485 46 Ba 1.7432383 -0.1098141 0.3566616 -0.2178234 3.0345806 -0.0873374 0.4990713 -0.1390682 3.3015485 47 Ba 1.7432383 0.1098141 0.3566616 0.2178234 3.0345806 0.0873374 0.4990713 0.1390682 3.3015485 48 Ba 1.7432383 -0.1098141 -0.3566616 -0.2178234 3.0345806 0.0873374 -0.4990713 0.1390682 3.3015485 49 Ba 1.7432383 0.1098141 -0.3566616 0.2178234 3.0345806 -0.0873374 -0.4990713 -0.1390682 3.3015485 50 Ba 3.1718750 -0.2706638 0.0011527 -0.2365854 2.2235754 -0.1953877 -0.0322867 -0.2959935 2.6626891 51 Ba 3.1718750 0.2706638 0.0011527 0.2365854 2.2235754 0.1953877 -0.0322867 0.2959935 2.6626891 52 Ba 3.1718750 -0.2706638 -0.0011527 -0.2365854 2.2235754 0.1953877 0.0322867 0.2959935 2.6626891 53 Ba 3.1718750 0.2706638 -0.0011527 0.2365854 2.2235754 -0.1953877 0.0322867 -0.2959935 2.6626891 54 Ba 3.1718750 -0.2706638 0.0011527 -0.2365854 2.2235754 -0.1953877 -0.0322867 -0.2959935 2.6626891 55 Ba 3.1718750 0.2706638 0.0011527 0.2365854 2.2235754 0.1953877 -0.0322867 0.2959935 2.6626891 56 Ba 3.1718750 -0.2706638 -0.0011527 -0.2365854 2.2235754 0.1953877 0.0322867 0.2959935 2.6626891 57 Ba 2.9175312 0.1642401 -0.1124856 0.2392250 2.4013335 0.2880047 -0.1233135 0.2314678 2.3276382 58 Ba 2.9175312 -0.1642401 0.1124856 -0.2392250 2.4013335 0.2880047 0.1233135 0.2314678 2.3276382 59 Ba 2.9175312 0.1642401 0.1124856 0.2392250 2.4013335 -0.2880047 0.1233135 -0.2314678 2.3276382 60 Ba 2.9175312 -0.1642401 -0.1124856 -0.2392250 2.4013335 -0.2880047 -0.1233135 -0.2314678 2.3276382 61 Ba 2.9175312 0.1642401 -0.1124856 0.2392250 2.4013335 0.2880047 -0.1233135 0.2314678 2.3276382 62 Ba 2.9175312 -0.1642401 0.1124856 -0.2392250 2.4013335 0.2880047 0.1233135 0.2314678 2.3276382 63 Ba 2.9175312 0.1642401 0.1124856 0.2392250 2.4013335 -0.2880047 0.1233135 -0.2314678 2.3276382 64 Ba 2.9175312 -0.1642401 -0.1124856 -0.2392250 2.4013335 -0.2880047 -0.1233135 -0.2314678 2.3276382 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 83, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:05:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:05:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.308121509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.118717669999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.838775999999998 Atomic positions (fractional): 1 N 0.78745815556196 0.82288604487426 0.22754531002611 14.007 2 N 0.28745815556196 0.67711395512574 0.77245468997389 14.007 3 N 0.71254184443804 0.17711395512574 0.72754531002611 14.007 4 N 0.21254184443804 0.32288604487426 0.27245468997389 14.007 5 N 0.21254184443804 0.17711395512574 0.77245468997389 14.007 6 N 0.71254184443804 0.32288604487426 0.22754531002611 14.007 7 N 0.28745815556196 0.82288604487426 0.27245468997389 14.007 8 N 0.78745815556196 0.67711395512574 0.72754531002611 14.007 9 N 0.81070978540954 0.53496131696508 0.49516113622598 14.007 10 N 0.31070978540954 0.96503868303492 0.50483886377402 14.007 11 N 0.68929021459046 0.46503868303492 0.99516113622598 14.007 12 N 0.18929021459046 0.03496131696508 0.00483886377402 14.007 13 N 0.18929021459046 0.46503868303492 0.50483886377402 14.007 14 N 0.68929021459046 0.03496131696508 0.49516113622598 14.007 15 N 0.31070978540954 0.53496131696508 0.00483886377402 14.007 16 N 0.62054177780080 0.78242347524764 0.99459350810480 14.007 17 N 0.56986468311662 0.98463322189020 0.15223739046223 14.007 18 N 0.06986468311662 0.51536677810980 0.84776260953777 14.007 19 N 0.93013531688338 0.01536677810980 0.65223739046223 14.007 20 N 0.43013531688338 0.48463322189020 0.34776260953777 14.007 21 N 0.43013531688338 0.01536677810980 0.84776260953777 14.007 22 N 0.93013531688338 0.48463322189020 0.15223739046223 14.007 23 N 0.06986468311662 0.98463322189020 0.34776260953777 14.007 24 N 0.56986468311662 0.51536677810980 0.65223739046223 14.007 25 N 0.62054177780080 0.71757652475236 0.49459350810480 14.007 26 N 0.12054177780080 0.78242347524764 0.50540649189520 14.007 27 N 0.87945822219920 0.28242347524764 0.99459350810480 14.007 28 N 0.37945822219920 0.21757652475236 0.00540649189520 14.007 29 N 0.37945822219920 0.28242347524764 0.50540649189520 14.007 30 N 0.87945822219920 0.21757652475236 0.49459350810480 14.007 31 N 0.12054177780080 0.71757652475236 0.00540649189520 14.007 32 N 0.81070978540954 0.96503868303492 0.99516113622598 14.007 33 Mo 0.69669690688630 0.88674238670996 0.09602406188834 95.960 34 Mo 0.19669690688630 0.61325761329004 0.90397593811166 95.960 35 Mo 0.80330309311370 0.11325761329004 0.59602406188834 95.960 36 Mo 0.30330309311370 0.38674238670996 0.40397593811166 95.960 37 Mo 0.30330309311370 0.11325761329004 0.90397593811166 95.960 38 Mo 0.80330309311370 0.38674238670996 0.09602406188834 95.960 39 Mo 0.19669690688630 0.88674238670996 0.40397593811166 95.960 40 Mo 0.69669690688630 0.61325761329004 0.59602406188834 95.960 41 Ba 0.53011604982321 0.89392973203002 0.37365001618188 137.327 42 Ba 0.19862262623771 0.88264325776422 0.72048359306525 137.327 43 Ba 0.80137737376229 0.38264325776422 0.77951640693475 137.327 44 Ba 0.30137737376229 0.11735674223578 0.22048359306525 137.327 45 Ba 0.30137737376229 0.38264325776422 0.72048359306525 137.327 46 Ba 0.80137737376229 0.11735674223578 0.27951640693475 137.327 47 Ba 0.19862262623771 0.61735674223578 0.22048359306525 137.327 48 Ba 0.69862262623771 0.88264325776422 0.77951640693475 137.327 49 Ba 0.69862262623771 0.61735674223578 0.27951640693475 137.327 50 Ba 0.03011604982321 0.60607026796998 0.62634998381812 137.327 51 Ba 0.96988395017679 0.10607026796999 0.87365001618188 137.327 52 Ba 0.46988395017679 0.39392973203002 0.12634998381812 137.327 53 Ba 0.46988395017679 0.10607026796999 0.62634998381812 137.327 54 Ba 0.96988395017679 0.39392973203002 0.37365001618188 137.327 55 Ba 0.03011604982321 0.89392973203002 0.12634998381812 137.327 56 Ba 0.53011604982321 0.60607026796998 0.87365001618188 137.327 57 Ba 0.87290696482091 0.85608141854772 0.47210011024623 137.327 58 Ba 0.37290696482091 0.64391858145228 0.52789988975377 137.327 59 Ba 0.62709303517909 0.14391858145228 0.97210011024623 137.327 60 Ba 0.12709303517909 0.35608141854772 0.02789988975377 137.327 61 Ba 0.12709303517909 0.14391858145228 0.52789988975377 137.327 62 Ba 0.62709303517909 0.35608141854772 0.47210011024623 137.327 63 Ba 0.37290696482091 0.85608141854772 0.02789988975377 137.327 64 Ba 0.87290696482091 0.64391858145228 0.97210011024623 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.616243019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.118717669999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.838775999999998 Atomic positions (fractional): 1 N 0.39372907778098 0.82288604487426 0.22754531002611 14.007 > 1 2 N 0.89372907778098 0.82288604487426 0.22754531002611 14.007 > 1 3 N 0.14372907778098 0.67711395512574 0.77245468997389 14.007 > 3 4 N 0.64372907778098 0.67711395512574 0.77245468997389 14.007 > 3 5 N 0.35627092221902 0.17711395512574 0.72754531002611 14.007 > 5 6 N 0.85627092221902 0.17711395512574 0.72754531002611 14.007 > 5 7 N 0.10627092221902 0.32288604487426 0.27245468997389 14.007 > 7 8 N 0.60627092221902 0.32288604487426 0.27245468997389 14.007 > 7 9 N 0.10627092221902 0.17711395512574 0.77245468997389 14.007 > 9 10 N 0.60627092221902 0.17711395512574 0.77245468997389 14.007 > 9 11 N 0.35627092221902 0.32288604487426 0.22754531002611 14.007 > 11 12 N 0.85627092221902 0.32288604487426 0.22754531002611 14.007 > 11 13 N 0.14372907778098 0.82288604487426 0.27245468997389 14.007 > 13 14 N 0.64372907778098 0.82288604487426 0.27245468997389 14.007 > 13 15 N 0.39372907778098 0.67711395512574 0.72754531002611 14.007 > 15 16 N 0.89372907778098 0.67711395512574 0.72754531002611 14.007 > 15 17 N 0.40535489270477 0.53496131696508 0.49516113622598 14.007 > 17 18 N 0.90535489270477 0.53496131696508 0.49516113622598 14.007 > 17 19 N 0.15535489270477 0.96503868303492 0.50483886377402 14.007 > 19 20 N 0.65535489270477 0.96503868303492 0.50483886377402 14.007 > 19 21 N 0.34464510729523 0.46503868303492 0.99516113622598 14.007 > 21 22 N 0.84464510729523 0.46503868303492 0.99516113622598 14.007 > 21 23 N 0.09464510729523 0.03496131696508 0.00483886377402 14.007 > 23 24 N 0.59464510729523 0.03496131696508 0.00483886377402 14.007 > 23 25 N 0.09464510729523 0.46503868303492 0.50483886377402 14.007 > 25 26 N 0.59464510729523 0.46503868303492 0.50483886377402 14.007 > 25 27 N 0.34464510729523 0.03496131696508 0.49516113622598 14.007 > 27 28 N 0.84464510729523 0.03496131696508 0.49516113622598 14.007 > 27 29 N 0.15535489270477 0.53496131696508 0.00483886377402 14.007 > 29 30 N 0.65535489270477 0.53496131696508 0.00483886377402 14.007 > 29 31 N 0.31027088890040 0.78242347524764 0.99459350810480 14.007 > 31 32 N 0.81027088890040 0.78242347524764 0.99459350810480 14.007 > 31 33 N 0.28493234155831 0.98463322189020 0.15223739046223 14.007 > 33 34 N 0.78493234155831 0.98463322189020 0.15223739046223 14.007 > 33 35 N 0.03493234155831 0.51536677810980 0.84776260953777 14.007 > 35 36 N 0.53493234155831 0.51536677810980 0.84776260953777 14.007 > 35 37 N 0.46506765844169 0.01536677810980 0.65223739046223 14.007 > 37 38 N 0.96506765844169 0.01536677810980 0.65223739046223 14.007 > 37 39 N 0.21506765844169 0.48463322189020 0.34776260953777 14.007 > 39 40 N 0.71506765844169 0.48463322189020 0.34776260953777 14.007 > 39 41 N 0.21506765844169 0.01536677810980 0.84776260953777 14.007 > 41 42 N 0.71506765844169 0.01536677810980 0.84776260953777 14.007 > 41 43 N 0.46506765844169 0.48463322189020 0.15223739046223 14.007 > 43 44 N 0.96506765844169 0.48463322189020 0.15223739046223 14.007 > 43 45 N 0.03493234155831 0.98463322189020 0.34776260953777 14.007 > 45 46 N 0.53493234155831 0.98463322189020 0.34776260953777 14.007 > 45 47 N 0.28493234155831 0.51536677810980 0.65223739046223 14.007 > 47 48 N 0.78493234155831 0.51536677810980 0.65223739046223 14.007 > 47 49 N 0.31027088890040 0.71757652475236 0.49459350810480 14.007 > 49 50 N 0.81027088890040 0.71757652475236 0.49459350810480 14.007 > 49 51 N 0.06027088890040 0.78242347524764 0.50540649189520 14.007 > 51 52 N 0.56027088890040 0.78242347524764 0.50540649189520 14.007 > 51 53 N 0.43972911109960 0.28242347524764 0.99459350810480 14.007 > 53 54 N 0.93972911109960 0.28242347524764 0.99459350810480 14.007 > 53 55 N 0.18972911109960 0.21757652475236 0.00540649189520 14.007 > 55 56 N 0.68972911109960 0.21757652475236 0.00540649189520 14.007 > 55 57 N 0.18972911109960 0.28242347524764 0.50540649189520 14.007 > 57 58 N 0.68972911109960 0.28242347524764 0.50540649189520 14.007 > 57 59 N 0.43972911109960 0.21757652475236 0.49459350810480 14.007 > 59 60 N 0.93972911109960 0.21757652475236 0.49459350810480 14.007 > 59 61 N 0.06027088890040 0.71757652475236 0.00540649189520 14.007 > 61 62 N 0.56027088890040 0.71757652475236 0.00540649189520 14.007 > 61 63 N 0.40535489270477 0.96503868303492 0.99516113622598 14.007 > 63 64 N 0.90535489270477 0.96503868303492 0.99516113622598 14.007 > 63 65 Mo 0.34834845344315 0.88674238670996 0.09602406188834 95.960 > 65 66 Mo 0.84834845344315 0.88674238670996 0.09602406188834 95.960 > 65 67 Mo 0.09834845344315 0.61325761329004 0.90397593811166 95.960 > 67 68 Mo 0.59834845344315 0.61325761329004 0.90397593811166 95.960 > 67 69 Mo 0.40165154655685 0.11325761329004 0.59602406188834 95.960 > 69 70 Mo 0.90165154655685 0.11325761329004 0.59602406188834 95.960 > 69 71 Mo 0.15165154655685 0.38674238670996 0.40397593811166 95.960 > 71 72 Mo 0.65165154655685 0.38674238670996 0.40397593811166 95.960 > 71 73 Mo 0.15165154655685 0.11325761329004 0.90397593811166 95.960 > 73 74 Mo 0.65165154655685 0.11325761329004 0.90397593811166 95.960 > 73 75 Mo 0.40165154655685 0.38674238670996 0.09602406188834 95.960 > 75 76 Mo 0.90165154655685 0.38674238670996 0.09602406188834 95.960 > 75 77 Mo 0.09834845344315 0.88674238670996 0.40397593811166 95.960 > 77 78 Mo 0.59834845344315 0.88674238670996 0.40397593811166 95.960 > 77 79 Mo 0.34834845344315 0.61325761329004 0.59602406188834 95.960 > 79 80 Mo 0.84834845344315 0.61325761329004 0.59602406188834 95.960 > 79 81 Ba 0.26505802491160 0.89392973203002 0.37365001618188 137.327 > 81 82 Ba 0.76505802491160 0.89392973203002 0.37365001618188 137.327 > 81 83 Ba 0.09931131311885 0.88264325776422 0.72048359306525 137.327 > 83 84 Ba 0.59931131311885 0.88264325776422 0.72048359306525 137.327 > 83 85 Ba 0.40068868688115 0.38264325776422 0.77951640693475 137.327 > 85 86 Ba 0.90068868688115 0.38264325776422 0.77951640693475 137.327 > 85 87 Ba 0.15068868688115 0.11735674223578 0.22048359306525 137.327 > 87 88 Ba 0.65068868688115 0.11735674223578 0.22048359306525 137.327 > 87 89 Ba 0.15068868688115 0.38264325776422 0.72048359306525 137.327 > 89 90 Ba 0.65068868688115 0.38264325776422 0.72048359306525 137.327 > 89 91 Ba 0.40068868688115 0.11735674223578 0.27951640693475 137.327 > 91 92 Ba 0.90068868688115 0.11735674223578 0.27951640693475 137.327 > 91 93 Ba 0.09931131311885 0.61735674223578 0.22048359306525 137.327 > 93 94 Ba 0.59931131311885 0.61735674223578 0.22048359306525 137.327 > 93 95 Ba 0.34931131311885 0.88264325776422 0.77951640693475 137.327 > 95 96 Ba 0.84931131311885 0.88264325776422 0.77951640693475 137.327 > 95 97 Ba 0.34931131311885 0.61735674223578 0.27951640693475 137.327 > 97 98 Ba 0.84931131311885 0.61735674223578 0.27951640693475 137.327 > 97 99 Ba 0.01505802491160 0.60607026796998 0.62634998381812 137.327 > 99 100 Ba 0.51505802491160 0.60607026796998 0.62634998381812 137.327 > 99 101 Ba 0.48494197508840 0.10607026796999 0.87365001618188 137.327 > 101 102 Ba 0.98494197508840 0.10607026796999 0.87365001618188 137.327 > 101 103 Ba 0.23494197508840 0.39392973203002 0.12634998381812 137.327 > 103 104 Ba 0.73494197508840 0.39392973203002 0.12634998381812 137.327 > 103 105 Ba 0.23494197508840 0.10607026796999 0.62634998381812 137.327 > 105 106 Ba 0.73494197508840 0.10607026796999 0.62634998381812 137.327 > 105 107 Ba 0.48494197508840 0.39392973203002 0.37365001618188 137.327 > 107 108 Ba 0.98494197508840 0.39392973203002 0.37365001618188 137.327 > 107 109 Ba 0.01505802491160 0.89392973203002 0.12634998381812 137.327 > 109 110 Ba 0.51505802491160 0.89392973203002 0.12634998381812 137.327 > 109 111 Ba 0.26505802491160 0.60607026796998 0.87365001618188 137.327 > 111 112 Ba 0.76505802491160 0.60607026796998 0.87365001618188 137.327 > 111 113 Ba 0.43645348241046 0.85608141854772 0.47210011024623 137.327 > 113 114 Ba 0.93645348241046 0.85608141854772 0.47210011024623 137.327 > 113 115 Ba 0.18645348241046 0.64391858145228 0.52789988975377 137.327 > 115 116 Ba 0.68645348241046 0.64391858145228 0.52789988975377 137.327 > 115 117 Ba 0.31354651758954 0.14391858145228 0.97210011024623 137.327 > 117 118 Ba 0.81354651758954 0.14391858145228 0.97210011024623 137.327 > 117 119 Ba 0.06354651758954 0.35608141854772 0.02789988975377 137.327 > 119 120 Ba 0.56354651758954 0.35608141854772 0.02789988975377 137.327 > 119 121 Ba 0.06354651758954 0.14391858145228 0.52789988975377 137.327 > 121 122 Ba 0.56354651758954 0.14391858145228 0.52789988975377 137.327 > 121 123 Ba 0.31354651758954 0.35608141854772 0.47210011024623 137.327 > 123 124 Ba 0.81354651758954 0.35608141854772 0.47210011024623 137.327 > 123 125 Ba 0.18645348241046 0.85608141854772 0.02789988975377 137.327 > 125 126 Ba 0.68645348241046 0.85608141854772 0.02789988975377 137.327 > 125 127 Ba 0.43645348241046 0.64391858145228 0.97210011024623 137.327 > 127 128 Ba 0.93645348241046 0.64391858145228 0.97210011024623 137.327 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8228133 0.0000000 0.0000000 0.0000000 5.8504371 0.0000000 0.0000000 0.0000000 6.2610849 -------------------------- Born effective charges -------------------------- 1 N -2.3894191 0.1864643 -0.9400415 0.1629113 -2.3676229 0.9157254 -0.8331684 1.0839618 -3.5150186 2 N -2.3894191 -0.1864643 0.9400415 -0.1629113 -2.3676229 0.9157254 0.8331684 1.0839618 -3.5150186 3 N -2.3894191 0.1864643 0.9400415 0.1629113 -2.3676229 -0.9157254 0.8331684 -1.0839618 -3.5150186 4 N -2.3894191 -0.1864643 -0.9400415 -0.1629113 -2.3676229 -0.9157254 -0.8331684 -1.0839618 -3.5150186 5 N -2.3894191 0.1864643 -0.9400415 0.1629113 -2.3676229 0.9157254 -0.8331684 1.0839618 -3.5150186 6 N -2.3894191 -0.1864643 0.9400415 -0.1629113 -2.3676229 0.9157254 0.8331684 1.0839618 -3.5150186 7 N -2.3894191 0.1864643 0.9400415 0.1629113 -2.3676229 -0.9157254 0.8331684 -1.0839618 -3.5150186 8 N -2.3894191 -0.1864643 -0.9400415 -0.1629113 -2.3676229 -0.9157254 -0.8331684 -1.0839618 -3.5150186 9 N -2.8388992 0.8424754 0.7392141 0.9426116 -2.2479943 -0.9616743 0.7429914 -0.9446356 -2.6956238 10 N -2.8388992 -0.8424754 -0.7392141 -0.9426116 -2.2479943 -0.9616743 -0.7429914 -0.9446356 -2.6956238 11 N -2.8388992 0.8424754 -0.7392141 0.9426116 -2.2479943 0.9616743 -0.7429914 0.9446356 -2.6956238 12 N -2.8388992 -0.8424754 0.7392141 -0.9426116 -2.2479943 0.9616743 0.7429914 0.9446356 -2.6956238 13 N -2.8388992 0.8424754 0.7392141 0.9426116 -2.2479943 -0.9616743 0.7429914 -0.9446356 -2.6956238 14 N -2.8388992 -0.8424754 -0.7392141 -0.9426116 -2.2479943 -0.9616743 -0.7429914 -0.9446356 -2.6956238 15 N -2.8388992 0.8424754 -0.7392141 0.9426116 -2.2479943 0.9616743 -0.7429914 0.9446356 -2.6956238 16 N -2.2930367 -0.6478247 -0.6751120 -0.6736704 -2.9426168 -1.2250462 -0.6712115 -1.4371321 -2.6983087 17 N -2.8994156 0.8252217 0.4387492 1.0224029 -2.4820815 -0.0795841 0.7709121 -0.2319353 -2.3755881 18 N -2.8994156 -0.8252217 -0.4387492 -1.0224029 -2.4820815 -0.0795841 -0.7709121 -0.2319353 -2.3755881 19 N -2.8994156 0.8252217 -0.4387492 1.0224029 -2.4820815 0.0795841 -0.7709121 0.2319353 -2.3755881 20 N -2.8994156 -0.8252217 0.4387492 -1.0224029 -2.4820815 0.0795841 0.7709121 0.2319353 -2.3755881 21 N -2.8994156 0.8252217 0.4387492 1.0224029 -2.4820815 -0.0795841 0.7709121 -0.2319353 -2.3755881 22 N -2.8994156 -0.8252217 -0.4387492 -1.0224029 -2.4820815 -0.0795841 -0.7709121 -0.2319353 -2.3755881 23 N -2.8994156 0.8252217 -0.4387492 1.0224029 -2.4820815 0.0795841 -0.7709121 0.2319353 -2.3755881 24 N -2.8994156 -0.8252217 0.4387492 -1.0224029 -2.4820815 0.0795841 0.7709121 0.2319353 -2.3755881 25 N -2.2930367 0.6478247 -0.6751120 0.6736704 -2.9426168 1.2250462 -0.6712115 1.4371321 -2.6983087 26 N -2.2930367 -0.6478247 0.6751120 -0.6736704 -2.9426168 1.2250462 0.6712115 1.4371321 -2.6983087 27 N -2.2930367 0.6478247 0.6751120 0.6736704 -2.9426168 -1.2250462 0.6712115 -1.4371321 -2.6983087 28 N -2.2930367 -0.6478247 -0.6751120 -0.6736704 -2.9426168 -1.2250462 -0.6712115 -1.4371321 -2.6983087 29 N -2.2930367 0.6478247 -0.6751120 0.6736704 -2.9426168 1.2250462 -0.6712115 1.4371321 -2.6983087 30 N -2.2930367 -0.6478247 0.6751120 -0.6736704 -2.9426168 1.2250462 0.6712115 1.4371321 -2.6983087 31 N -2.2930367 0.6478247 0.6751120 0.6736704 -2.9426168 -1.2250462 0.6712115 -1.4371321 -2.6983087 32 N -2.8388992 -0.8424754 0.7392141 -0.9426116 -2.2479943 0.9616743 0.7429914 0.9446356 -2.6956238 33 Mo 2.5881261 -0.0339094 0.3446356 -0.1506312 2.3808261 -0.1282071 0.1085563 0.2687044 2.9926632 34 Mo 2.5881261 0.0339094 -0.3446356 0.1506312 2.3808261 -0.1282071 -0.1085563 0.2687044 2.9926632 35 Mo 2.5881261 -0.0339094 -0.3446356 -0.1506312 2.3808261 0.1282071 -0.1085563 -0.2687044 2.9926632 36 Mo 2.5881261 0.0339094 0.3446356 0.1506312 2.3808261 0.1282071 0.1085563 -0.2687044 2.9926632 37 Mo 2.5881261 -0.0339094 0.3446356 -0.1506312 2.3808261 -0.1282071 0.1085563 0.2687044 2.9926632 38 Mo 2.5881261 0.0339094 -0.3446356 0.1506312 2.3808261 -0.1282071 -0.1085563 0.2687044 2.9926632 39 Mo 2.5881261 -0.0339094 -0.3446356 -0.1506312 2.3808261 0.1282071 -0.1085563 -0.2687044 2.9926632 40 Mo 2.5881261 0.0339094 0.3446356 0.1506312 2.3808261 0.1282071 0.1085563 -0.2687044 2.9926632 41 Ba 3.1718750 0.2706638 -0.0011527 0.2365854 2.2235754 -0.1953877 0.0322867 -0.2959935 2.6626891 42 Ba 1.7432383 -0.1098141 0.3566616 -0.2178234 3.0345806 -0.0873374 0.4990713 -0.1390682 3.3015485 43 Ba 1.7432383 0.1098141 0.3566616 0.2178234 3.0345806 0.0873374 0.4990713 0.1390682 3.3015485 44 Ba 1.7432383 -0.1098141 -0.3566616 -0.2178234 3.0345806 0.0873374 -0.4990713 0.1390682 3.3015485 45 Ba 1.7432383 0.1098141 -0.3566616 0.2178234 3.0345806 -0.0873374 -0.4990713 -0.1390682 3.3015485 46 Ba 1.7432383 -0.1098141 0.3566616 -0.2178234 3.0345806 -0.0873374 0.4990713 -0.1390682 3.3015485 47 Ba 1.7432383 0.1098141 0.3566616 0.2178234 3.0345806 0.0873374 0.4990713 0.1390682 3.3015485 48 Ba 1.7432383 -0.1098141 -0.3566616 -0.2178234 3.0345806 0.0873374 -0.4990713 0.1390682 3.3015485 49 Ba 1.7432383 0.1098141 -0.3566616 0.2178234 3.0345806 -0.0873374 -0.4990713 -0.1390682 3.3015485 50 Ba 3.1718750 -0.2706638 0.0011527 -0.2365854 2.2235754 -0.1953877 -0.0322867 -0.2959935 2.6626891 51 Ba 3.1718750 0.2706638 0.0011527 0.2365854 2.2235754 0.1953877 -0.0322867 0.2959935 2.6626891 52 Ba 3.1718750 -0.2706638 -0.0011527 -0.2365854 2.2235754 0.1953877 0.0322867 0.2959935 2.6626891 53 Ba 3.1718750 0.2706638 -0.0011527 0.2365854 2.2235754 -0.1953877 0.0322867 -0.2959935 2.6626891 54 Ba 3.1718750 -0.2706638 0.0011527 -0.2365854 2.2235754 -0.1953877 -0.0322867 -0.2959935 2.6626891 55 Ba 3.1718750 0.2706638 0.0011527 0.2365854 2.2235754 0.1953877 -0.0322867 0.2959935 2.6626891 56 Ba 3.1718750 -0.2706638 -0.0011527 -0.2365854 2.2235754 0.1953877 0.0322867 0.2959935 2.6626891 57 Ba 2.9175312 0.1642401 -0.1124856 0.2392250 2.4013335 0.2880047 -0.1233135 0.2314678 2.3276382 58 Ba 2.9175312 -0.1642401 0.1124856 -0.2392250 2.4013335 0.2880047 0.1233135 0.2314678 2.3276382 59 Ba 2.9175312 0.1642401 0.1124856 0.2392250 2.4013335 -0.2880047 0.1233135 -0.2314678 2.3276382 60 Ba 2.9175312 -0.1642401 -0.1124856 -0.2392250 2.4013335 -0.2880047 -0.1233135 -0.2314678 2.3276382 61 Ba 2.9175312 0.1642401 -0.1124856 0.2392250 2.4013335 0.2880047 -0.1233135 0.2314678 2.3276382 62 Ba 2.9175312 -0.1642401 0.1124856 -0.2392250 2.4013335 0.2880047 0.1233135 0.2314678 2.3276382 63 Ba 2.9175312 0.1642401 0.1124856 0.2392250 2.4013335 -0.2880047 0.1233135 -0.2314678 2.3276382 64 Ba 2.9175312 -0.1642401 -0.1124856 -0.2392250 2.4013335 -0.2880047 -0.1233135 -0.2314678 2.3276382 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (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 ... [ 5 4 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 283, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.314 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.830 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.993 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 0.000 0.000) 0.000 5.012 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.484 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 6.401 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 6.449 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.533 ( 0.000 0.000 0.000) 0.000 6.835 ( 0.000 0.000 0.000) 0.000 6.922 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 7.188 ( 0.000 0.000 0.000) 0.000 7.209 ( 0.000 0.000 0.000) 0.000 7.259 ( 0.000 0.000 0.000) 0.000 7.381 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 10.018 ( 0.000 0.000 0.000) 0.000 10.085 ( 0.000 0.000 0.000) 0.000 10.131 ( 0.000 0.000 0.000) 0.000 10.136 ( 0.000 0.000 0.000) 0.000 10.168 ( 0.000 0.000 0.000) 0.000 10.194 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.270 ( 0.000 0.000 0.000) 0.000 10.360 ( 0.000 0.000 0.000) 0.000 10.375 ( 0.000 0.000 0.000) 0.000 10.406 ( 0.000 0.000 0.000) 0.000 10.414 ( 0.000 0.000 0.000) 0.000 10.453 ( 0.000 0.000 0.000) 0.000 10.460 ( 0.000 0.000 0.000) 0.000 10.535 ( 0.000 0.000 0.000) 0.000 10.552 ( 0.000 0.000 0.000) 0.000 10.583 ( 0.000 0.000 0.000) 0.000 10.785 ( 0.000 0.000 0.000) 0.000 10.868 ( 0.000 0.000 0.000) 0.000 10.888 ( 0.000 0.000 0.000) 0.000 10.891 ( 0.000 0.000 0.000) 0.000 11.031 ( 0.000 0.000 0.000) 0.000 11.036 ( 0.000 0.000 0.000) 0.000 11.055 ( 0.000 0.000 0.000) 0.000 11.203 ( 0.000 0.000 0.000) 0.000 11.217 ( 0.000 0.000 0.000) 0.000 11.279 ( 0.000 0.000 0.000) 0.000 11.400 ( 0.000 0.000 0.000) 0.000 11.440 ( 0.000 0.000 0.000) 0.000 11.443 ( 0.000 0.000 0.000) 0.000 11.733 ( 0.000 0.000 0.000) 0.000 11.863 ( 0.000 0.000 0.000) 0.000 11.970 ( 0.000 0.000 0.000) 0.000 12.049 ( 0.000 0.000 0.000) 0.000 12.113 ( 0.000 0.000 0.000) 0.000 12.136 ( 0.000 0.000 0.000) 0.000 12.200 ( 0.000 0.000 0.000) 0.000 12.210 ( 0.000 0.000 0.000) 0.000 12.410 ( 0.000 0.000 0.000) 0.000 12.577 ( 0.000 0.000 0.000) 0.000 20.031 ( 0.000 0.000 0.000) 0.000 20.063 ( 0.000 0.000 0.000) 0.000 20.209 ( 0.000 0.000 0.000) 0.000 20.275 ( 0.000 0.000 0.000) 0.000 20.324 ( 0.000 0.000 0.000) 0.000 20.387 ( 0.000 0.000 0.000) 0.000 20.415 ( 0.000 0.000 0.000) 0.000 20.628 ( 0.000 0.000 0.000) 0.000 20.631 ( 0.000 0.000 0.000) 0.000 20.785 ( 0.000 0.000 0.000) 0.000 20.798 ( 0.000 0.000 0.000) 0.000 20.862 ( 0.000 0.000 0.000) 0.000 20.864 ( 0.000 0.000 0.000) 0.000 20.868 ( 0.000 0.000 0.000) 0.000 21.047 ( 0.000 0.000 0.000) 0.000 21.080 ( 0.000 0.000 0.000) 0.000 21.138 ( 0.000 0.000 0.000) 0.000 21.358 ( 0.000 0.000 0.000) 0.000 21.894 ( 0.000 0.000 0.000) 0.000 21.982 ( 0.000 0.000 0.000) 0.000 22.118 ( 0.000 0.000 0.000) 0.000 22.160 ( 0.000 0.000 0.000) 0.000 22.543 ( 0.000 0.000 0.000) 0.000 22.578 ( 0.000 0.000 0.000) 0.000 25.142 ( 0.000 0.000 0.000) 0.000 25.163 ( 0.000 0.000 0.000) 0.000 25.176 ( 0.000 0.000 0.000) 0.000 25.211 ( 0.000 0.000 0.000) 0.000 25.216 ( 0.000 0.000 0.000) 0.000 25.240 ( 0.000 0.000 0.000) 0.000 25.284 ( 0.000 0.000 0.000) 0.000 25.353 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 17.485 0.000 0.000) 17.485 0.444 ( 22.951 0.000 0.000) 22.951 0.748 ( 33.727 0.000 0.000) 33.727 1.003 ( 3.914 0.000 0.000) 3.914 1.243 ( -2.874 0.000 0.000) 2.874 1.276 ( -0.088 0.000 0.000) 0.088 1.333 ( 1.805 0.000 0.000) 1.805 1.397 ( 7.923 0.000 0.000) 7.923 1.494 ( 3.663 0.000 0.000) 3.663 1.522 ( -6.462 0.000 0.000) 6.462 1.559 ( 1.399 0.000 0.000) 1.399 1.608 ( 2.987 0.000 0.000) 2.987 1.718 ( -13.886 0.000 0.000) 13.886 1.760 ( -2.759 0.000 0.000) 2.759 1.845 ( 8.543 0.000 0.000) 8.543 1.873 ( -4.851 0.000 0.000) 4.851 1.879 ( 2.534 0.000 0.000) 2.534 1.892 ( -1.330 0.000 0.000) 1.330 1.904 ( -0.458 0.000 0.000) 0.458 1.929 ( -0.767 0.000 0.000) 0.767 2.075 ( -3.817 0.000 0.000) 3.817 2.078 ( -1.052 0.000 0.000) 1.052 2.094 ( 0.544 0.000 0.000) 0.544 2.099 ( 5.243 0.000 0.000) 5.243 2.111 ( 5.063 0.000 0.000) 5.063 2.189 ( -4.363 0.000 0.000) 4.363 2.194 ( -2.800 0.000 0.000) 2.800 2.349 ( -0.211 0.000 0.000) 0.211 2.351 ( 2.502 0.000 0.000) 2.502 2.353 ( -3.476 0.000 0.000) 3.476 2.421 ( 8.249 0.000 0.000) 8.249 2.446 ( -0.761 0.000 0.000) 0.761 2.446 ( 6.704 0.000 0.000) 6.704 2.565 ( 1.250 0.000 0.000) 1.250 2.584 ( -1.497 0.000 0.000) 1.497 2.672 ( 5.740 0.000 0.000) 5.740 2.712 ( -3.714 0.000 0.000) 3.714 2.720 ( 8.538 0.000 0.000) 8.538 2.755 ( 2.726 0.000 0.000) 2.726 2.766 ( 1.630 0.000 0.000) 1.630 2.785 ( 6.138 0.000 0.000) 6.138 2.825 ( 5.197 0.000 0.000) 5.197 2.857 ( 0.874 0.000 0.000) 0.874 2.900 ( -0.717 0.000 0.000) 0.717 2.914 ( -0.035 0.000 0.000) 0.035 2.926 ( -1.425 0.000 0.000) 1.425 3.007 ( -11.513 0.000 0.000) 11.513 3.050 ( -0.335 0.000 0.000) 0.335 3.090 ( 0.760 0.000 0.000) 0.760 3.144 ( -0.557 0.000 0.000) 0.557 3.167 ( 8.571 0.000 0.000) 8.571 3.174 ( -5.072 0.000 0.000) 5.072 3.229 ( -2.208 0.000 0.000) 2.208 3.235 ( -3.526 0.000 0.000) 3.526 3.247 ( 1.272 0.000 0.000) 1.272 3.266 ( 0.426 0.000 0.000) 0.426 3.305 ( -5.848 0.000 0.000) 5.848 3.305 ( 1.242 0.000 0.000) 1.242 3.418 ( -3.833 0.000 0.000) 3.833 3.462 ( -5.024 0.000 0.000) 5.024 3.472 ( -8.473 0.000 0.000) 8.473 3.513 ( -3.469 0.000 0.000) 3.469 3.520 ( -2.658 0.000 0.000) 2.658 3.526 ( 0.127 0.000 0.000) 0.127 3.533 ( -9.504 0.000 0.000) 9.504 3.573 ( 3.323 0.000 0.000) 3.323 3.709 ( -20.537 0.000 0.000) 20.537 3.729 ( -1.346 0.000 0.000) 1.346 3.806 ( -1.486 0.000 0.000) 1.486 3.854 ( -6.952 0.000 0.000) 6.952 3.972 ( -4.210 0.000 0.000) 4.210 4.007 ( -3.947 0.000 0.000) 3.947 4.220 ( 1.394 0.000 0.000) 1.394 4.248 ( 4.762 0.000 0.000) 4.762 4.399 ( -2.524 0.000 0.000) 2.524 4.413 ( -0.926 0.000 0.000) 0.926 4.443 ( 9.386 0.000 0.000) 9.386 4.548 ( -3.287 0.000 0.000) 3.287 4.617 ( -2.700 0.000 0.000) 2.700 4.627 ( 7.648 0.000 0.000) 7.648 4.786 ( 1.445 0.000 0.000) 1.445 4.791 ( -2.117 0.000 0.000) 2.117 4.898 ( 1.494 0.000 0.000) 1.494 4.940 ( 1.739 0.000 0.000) 1.739 4.966 ( 3.211 0.000 0.000) 3.211 4.973 ( -1.800 0.000 0.000) 1.800 5.000 ( 0.353 0.000 0.000) 0.353 5.002 ( -0.764 0.000 0.000) 0.764 5.106 ( -0.137 0.000 0.000) 0.137 5.126 ( 6.422 0.000 0.000) 6.422 5.161 ( -0.263 0.000 0.000) 0.263 5.192 ( -0.655 0.000 0.000) 0.655 5.199 ( -0.646 0.000 0.000) 0.646 5.232 ( 5.784 0.000 0.000) 5.784 5.440 ( -2.885 0.000 0.000) 2.885 5.622 ( -4.427 0.000 0.000) 4.427 5.802 ( 2.267 0.000 0.000) 2.267 5.904 ( 1.090 0.000 0.000) 1.090 5.906 ( 0.050 0.000 0.000) 0.050 5.928 ( 3.294 0.000 0.000) 3.294 5.959 ( -1.664 0.000 0.000) 1.664 5.984 ( 0.023 0.000 0.000) 0.023 6.068 ( 1.247 0.000 0.000) 1.247 6.136 ( -3.455 0.000 0.000) 3.455 6.312 ( 0.542 0.000 0.000) 0.542 6.398 ( 2.087 0.000 0.000) 2.087 6.427 ( 0.014 0.000 0.000) 0.014 6.451 ( 7.857 0.000 0.000) 7.857 6.465 ( 5.679 0.000 0.000) 5.679 6.491 ( -3.716 0.000 0.000) 3.716 6.515 ( 1.497 0.000 0.000) 1.497 6.835 ( 0.148 0.000 0.000) 0.148 6.904 ( 6.720 0.000 0.000) 6.720 6.905 ( -0.840 0.000 0.000) 0.840 7.178 ( 4.547 0.000 0.000) 4.547 7.213 ( 1.963 0.000 0.000) 1.963 7.218 ( 0.740 0.000 0.000) 0.740 7.310 ( -6.904 0.000 0.000) 6.904 7.372 ( -2.815 0.000 0.000) 2.815 7.395 ( -3.783 0.000 0.000) 3.783 9.994 ( -1.722 0.000 0.000) 1.722 10.058 ( -2.064 0.000 0.000) 2.064 10.133 ( 0.693 0.000 0.000) 0.693 10.174 ( -1.926 0.000 0.000) 1.926 10.188 ( 0.611 0.000 0.000) 0.611 10.208 ( 7.034 0.000 0.000) 7.034 10.215 ( -1.017 0.000 0.000) 1.017 10.262 ( 0.050 0.000 0.000) 0.050 10.330 ( -5.416 0.000 0.000) 5.416 10.379 ( -5.494 0.000 0.000) 5.494 10.396 ( 5.803 0.000 0.000) 5.803 10.405 ( -1.829 0.000 0.000) 1.829 10.445 ( 3.744 0.000 0.000) 3.744 10.505 ( 2.579 0.000 0.000) 2.579 10.544 ( 0.189 0.000 0.000) 0.189 10.622 ( 2.185 0.000 0.000) 2.185 10.756 ( -2.958 0.000 0.000) 2.958 10.770 ( -6.043 0.000 0.000) 6.043 10.908 ( 1.594 0.000 0.000) 1.594 10.914 ( 4.737 0.000 0.000) 4.737 10.930 ( -0.668 0.000 0.000) 0.668 11.024 ( -0.463 0.000 0.000) 0.463 11.032 ( 2.285 0.000 0.000) 2.285 11.100 ( 3.426 0.000 0.000) 3.426 11.180 ( -1.805 0.000 0.000) 1.805 11.216 ( 1.479 0.000 0.000) 1.479 11.386 ( -1.635 0.000 0.000) 1.635 11.437 ( -0.265 0.000 0.000) 0.265 11.444 ( -0.245 0.000 0.000) 0.245 11.473 ( 6.547 0.000 0.000) 6.547 11.669 ( -6.826 0.000 0.000) 6.826 11.903 ( 1.536 0.000 0.000) 1.536 11.920 ( -5.691 0.000 0.000) 5.691 11.946 ( -0.657 0.000 0.000) 0.657 12.100 ( -3.369 0.000 0.000) 3.369 12.224 ( 6.605 0.000 0.000) 6.605 12.250 ( -5.929 0.000 0.000) 5.929 12.309 ( 7.713 0.000 0.000) 7.713 12.443 ( 1.194 0.000 0.000) 1.194 12.563 ( -1.412 0.000 0.000) 1.412 20.046 ( 1.607 0.000 0.000) 1.607 20.096 ( 2.675 0.000 0.000) 2.675 20.178 ( -2.574 0.000 0.000) 2.574 20.225 ( -3.285 0.000 0.000) 3.285 20.376 ( 3.260 0.000 0.000) 3.260 20.399 ( 1.692 0.000 0.000) 1.692 20.455 ( 0.508 0.000 0.000) 0.508 20.618 ( -1.446 0.000 0.000) 1.446 20.634 ( 0.768 0.000 0.000) 0.768 20.767 ( -1.372 0.000 0.000) 1.372 20.776 ( -2.185 0.000 0.000) 2.185 20.870 ( 0.413 0.000 0.000) 0.413 20.873 ( 0.874 0.000 0.000) 0.874 21.034 ( -1.320 0.000 0.000) 1.320 21.040 ( -3.936 0.000 0.000) 3.936 21.058 ( -7.018 0.000 0.000) 7.018 21.386 ( 3.218 0.000 0.000) 3.218 21.729 ( -4.413 0.000 0.000) 4.413 21.913 ( 2.198 0.000 0.000) 2.198 22.085 ( 8.958 0.000 0.000) 8.958 22.130 ( -2.868 0.000 0.000) 2.868 22.517 ( -2.767 0.000 0.000) 2.767 22.628 ( 4.688 0.000 0.000) 4.688 22.938 ( -3.138 0.000 0.000) 3.138 25.142 ( 0.097 0.000 0.000) 0.097 25.157 ( -0.415 0.000 0.000) 0.415 25.171 ( -0.521 0.000 0.000) 0.521 25.197 ( -1.255 0.000 0.000) 1.255 25.224 ( 0.671 0.000 0.000) 0.671 25.240 ( 0.061 0.000 0.000) 0.061 25.296 ( 1.095 0.000 0.000) 1.095 25.352 ( -0.195 0.000 0.000) 0.195 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 16.808 0.000 0.000) 16.808 0.888 ( 22.562 0.000 0.000) 22.562 0.961 ( -10.727 0.000 0.000) 10.727 1.201 ( 8.613 0.000 0.000) 8.613 1.217 ( 1.786 0.000 0.000) 1.786 1.261 ( -1.738 0.000 0.000) 1.738 1.345 ( -14.186 0.000 0.000) 14.186 1.363 ( -0.141 0.000 0.000) 0.141 1.468 ( 1.535 0.000 0.000) 1.535 1.518 ( -1.707 0.000 0.000) 1.707 1.557 ( 1.018 0.000 0.000) 1.018 1.565 ( -0.752 0.000 0.000) 0.752 1.663 ( 2.871 0.000 0.000) 2.871 1.715 ( -2.198 0.000 0.000) 2.198 1.833 ( 0.682 0.000 0.000) 0.682 1.859 ( -1.655 0.000 0.000) 1.655 1.880 ( -0.489 0.000 0.000) 0.489 1.912 ( -2.380 0.000 0.000) 2.380 1.934 ( 3.937 0.000 0.000) 3.937 2.009 ( 6.729 0.000 0.000) 6.729 2.058 ( -6.632 0.000 0.000) 6.632 2.098 ( -0.806 0.000 0.000) 0.806 2.113 ( 4.390 0.000 0.000) 4.390 2.153 ( -1.142 0.000 0.000) 1.142 2.188 ( 2.275 0.000 0.000) 2.275 2.195 ( 2.744 0.000 0.000) 2.744 2.231 ( 16.869 0.000 0.000) 16.869 2.362 ( 5.278 0.000 0.000) 5.278 2.401 ( 6.755 0.000 0.000) 6.755 2.416 ( 4.160 0.000 0.000) 4.160 2.504 ( 3.268 0.000 0.000) 3.268 2.526 ( -6.192 0.000 0.000) 6.192 2.538 ( -1.951 0.000 0.000) 1.951 2.594 ( 5.460 0.000 0.000) 5.460 2.599 ( -7.383 0.000 0.000) 7.383 2.604 ( -13.426 0.000 0.000) 13.426 2.612 ( 11.482 0.000 0.000) 11.482 2.716 ( -5.473 0.000 0.000) 5.473 2.743 ( -2.791 0.000 0.000) 2.791 2.791 ( -0.797 0.000 0.000) 0.797 2.828 ( -2.297 0.000 0.000) 2.297 2.836 ( 2.562 0.000 0.000) 2.562 2.845 ( -2.028 0.000 0.000) 2.028 2.866 ( -1.738 0.000 0.000) 1.738 2.916 ( 2.682 0.000 0.000) 2.682 2.968 ( 4.166 0.000 0.000) 4.166 3.042 ( -1.165 0.000 0.000) 1.165 3.068 ( -1.285 0.000 0.000) 1.285 3.079 ( -6.276 0.000 0.000) 6.276 3.092 ( 7.914 0.000 0.000) 7.914 3.136 ( -11.642 0.000 0.000) 11.642 3.185 ( 5.031 0.000 0.000) 5.031 3.185 ( -0.794 0.000 0.000) 0.794 3.204 ( -1.192 0.000 0.000) 1.192 3.210 ( 0.536 0.000 0.000) 0.536 3.302 ( -6.607 0.000 0.000) 6.607 3.312 ( -0.113 0.000 0.000) 0.113 3.315 ( 2.559 0.000 0.000) 2.559 3.319 ( -10.840 0.000 0.000) 10.840 3.340 ( 0.220 0.000 0.000) 0.220 3.366 ( 4.981 0.000 0.000) 4.981 3.377 ( -1.262 0.000 0.000) 1.262 3.384 ( -7.523 0.000 0.000) 7.523 3.436 ( 1.207 0.000 0.000) 1.207 3.446 ( -4.557 0.000 0.000) 4.557 3.540 ( -3.135 0.000 0.000) 3.135 3.643 ( 2.870 0.000 0.000) 2.870 3.724 ( -6.010 0.000 0.000) 6.010 3.742 ( 3.450 0.000 0.000) 3.450 3.810 ( 2.406 0.000 0.000) 2.406 3.871 ( -8.772 0.000 0.000) 8.772 3.881 ( -4.417 0.000 0.000) 4.417 4.261 ( 2.883 0.000 0.000) 2.883 4.328 ( 3.440 0.000 0.000) 3.440 4.332 ( -4.036 0.000 0.000) 4.036 4.383 ( -2.205 0.000 0.000) 2.205 4.514 ( 0.507 0.000 0.000) 0.507 4.556 ( -3.163 0.000 0.000) 3.163 4.614 ( 7.518 0.000 0.000) 7.518 4.708 ( -1.004 0.000 0.000) 1.004 4.773 ( 0.278 0.000 0.000) 0.278 4.789 ( -0.858 0.000 0.000) 0.858 4.924 ( 2.562 0.000 0.000) 2.562 4.958 ( -0.051 0.000 0.000) 0.051 4.984 ( -0.270 0.000 0.000) 0.270 4.984 ( -1.120 0.000 0.000) 1.120 5.029 ( 4.445 0.000 0.000) 4.445 5.030 ( 3.360 0.000 0.000) 3.360 5.087 ( -2.109 0.000 0.000) 2.109 5.118 ( -3.933 0.000 0.000) 3.933 5.189 ( 0.291 0.000 0.000) 0.291 5.193 ( -0.073 0.000 0.000) 0.073 5.251 ( 6.325 0.000 0.000) 6.325 5.364 ( -4.962 0.000 0.000) 4.962 5.374 ( 7.725 0.000 0.000) 7.725 5.512 ( -6.524 0.000 0.000) 6.524 5.854 ( 2.883 0.000 0.000) 2.883 5.902 ( -1.584 0.000 0.000) 1.584 5.907 ( 0.203 0.000 0.000) 0.203 5.923 ( -1.551 0.000 0.000) 1.551 6.001 ( 2.085 0.000 0.000) 2.085 6.002 ( 3.799 0.000 0.000) 3.799 6.061 ( -3.844 0.000 0.000) 3.844 6.062 ( -2.022 0.000 0.000) 2.022 6.345 ( 2.804 0.000 0.000) 2.804 6.413 ( -3.962 0.000 0.000) 3.962 6.435 ( 1.232 0.000 0.000) 1.232 6.437 ( 0.759 0.000 0.000) 0.759 6.553 ( 1.989 0.000 0.000) 1.989 6.561 ( 2.351 0.000 0.000) 2.351 6.631 ( 9.668 0.000 0.000) 9.668 6.787 ( -5.565 0.000 0.000) 5.565 6.944 ( 6.148 0.000 0.000) 6.148 7.070 ( 9.624 0.000 0.000) 9.624 7.123 ( -10.487 0.000 0.000) 10.487 7.243 ( 0.676 0.000 0.000) 0.676 7.243 ( 0.683 0.000 0.000) 0.683 7.251 ( -8.516 0.000 0.000) 8.516 7.273 ( 4.481 0.000 0.000) 4.481 7.341 ( -2.654 0.000 0.000) 2.654 9.979 ( 0.648 0.000 0.000) 0.648 10.015 ( -2.457 0.000 0.000) 2.457 10.156 ( 1.229 0.000 0.000) 1.229 10.163 ( 2.077 0.000 0.000) 2.077 10.189 ( 0.940 0.000 0.000) 0.940 10.191 ( -1.273 0.000 0.000) 1.273 10.224 ( -5.089 0.000 0.000) 5.089 10.260 ( -5.685 0.000 0.000) 5.685 10.302 ( 3.175 0.000 0.000) 3.175 10.363 ( -2.763 0.000 0.000) 2.763 10.390 ( 11.143 0.000 0.000) 11.143 10.503 ( 2.418 0.000 0.000) 2.418 10.535 ( -1.041 0.000 0.000) 1.041 10.540 ( 7.610 0.000 0.000) 7.610 10.554 ( 2.626 0.000 0.000) 2.626 10.601 ( -6.132 0.000 0.000) 6.132 10.620 ( -7.295 0.000 0.000) 7.295 10.672 ( -5.655 0.000 0.000) 5.655 10.947 ( 2.286 0.000 0.000) 2.286 10.949 ( 3.152 0.000 0.000) 3.152 10.979 ( 0.082 0.000 0.000) 0.082 11.003 ( -1.914 0.000 0.000) 1.914 11.109 ( 4.169 0.000 0.000) 4.169 11.149 ( 0.637 0.000 0.000) 0.637 11.238 ( 9.196 0.000 0.000) 9.196 11.262 ( 3.178 0.000 0.000) 3.178 11.332 ( -3.665 0.000 0.000) 3.665 11.430 ( -0.322 0.000 0.000) 0.322 11.433 ( -0.618 0.000 0.000) 0.618 11.472 ( -12.676 0.000 0.000) 12.676 11.613 ( 7.513 0.000 0.000) 7.513 11.760 ( -7.690 0.000 0.000) 7.690 11.964 ( 2.246 0.000 0.000) 2.246 12.009 ( 5.911 0.000 0.000) 5.911 12.025 ( -3.825 0.000 0.000) 3.825 12.129 ( -6.342 0.000 0.000) 6.342 12.345 ( 5.642 0.000 0.000) 5.642 12.429 ( -2.708 0.000 0.000) 2.708 12.445 ( 5.592 0.000 0.000) 5.592 12.523 ( -2.798 0.000 0.000) 2.798 20.093 ( 3.140 0.000 0.000) 3.140 20.130 ( 0.464 0.000 0.000) 0.464 20.138 ( -1.107 0.000 0.000) 1.107 20.160 ( -3.482 0.000 0.000) 3.482 20.430 ( 2.165 0.000 0.000) 2.165 20.457 ( -0.596 0.000 0.000) 0.596 20.474 ( 5.684 0.000 0.000) 5.684 20.571 ( -3.588 0.000 0.000) 3.588 20.664 ( 2.366 0.000 0.000) 2.366 20.721 ( -3.185 0.000 0.000) 3.185 20.760 ( 1.479 0.000 0.000) 1.479 20.841 ( -5.581 0.000 0.000) 5.581 20.891 ( 1.944 0.000 0.000) 1.944 20.952 ( -4.307 0.000 0.000) 4.307 20.965 ( 0.108 0.000 0.000) 0.108 20.999 ( -2.178 0.000 0.000) 2.178 21.483 ( 6.423 0.000 0.000) 6.423 21.616 ( -6.826 0.000 0.000) 6.826 21.975 ( 4.003 0.000 0.000) 4.003 22.058 ( -4.300 0.000 0.000) 4.300 22.274 ( 9.504 0.000 0.000) 9.504 22.430 ( -6.308 0.000 0.000) 6.308 22.739 ( 6.216 0.000 0.000) 6.216 22.854 ( -5.382 0.000 0.000) 5.382 25.150 ( 0.725 0.000 0.000) 0.725 25.153 ( 0.076 0.000 0.000) 0.076 25.159 ( -0.553 0.000 0.000) 0.553 25.170 ( -1.339 0.000 0.000) 1.339 25.236 ( 0.431 0.000 0.000) 0.431 25.241 ( -0.082 0.000 0.000) 0.082 25.321 ( 1.295 0.000 0.000) 1.295 25.342 ( -0.845 0.000 0.000) 0.845 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 0.000 16.935 0.000) 16.935 0.363 ( 0.000 17.532 0.000) 17.532 0.757 ( 0.000 30.270 0.000) 30.270 0.899 ( 0.000 -5.864 0.000) 5.864 1.120 ( 0.000 -9.466 0.000) 9.466 1.265 ( 0.000 0.467 0.000) 0.467 1.298 ( 0.000 2.450 0.000) 2.450 1.370 ( 0.000 -7.647 0.000) 7.647 1.432 ( 0.000 8.418 0.000) 8.418 1.562 ( 0.000 3.617 0.000) 3.617 1.616 ( 0.000 0.741 0.000) 0.741 1.617 ( 0.000 1.451 0.000) 1.451 1.738 ( 0.000 -2.896 0.000) 2.896 1.752 ( 0.000 -5.899 0.000) 5.899 1.772 ( 0.000 -7.863 0.000) 7.863 1.857 ( 0.000 3.043 0.000) 3.043 1.871 ( 0.000 4.730 0.000) 4.730 1.933 ( 0.000 0.553 0.000) 0.553 1.952 ( 0.000 2.583 0.000) 2.583 1.962 ( 0.000 -4.305 0.000) 4.305 2.034 ( 0.000 -2.830 0.000) 2.830 2.054 ( 0.000 1.435 0.000) 1.435 2.069 ( 0.000 -0.522 0.000) 0.522 2.133 ( 0.000 0.345 0.000) 0.345 2.166 ( 0.000 -6.687 0.000) 6.687 2.172 ( 0.000 2.042 0.000) 2.042 2.248 ( 0.000 -0.282 0.000) 0.282 2.332 ( 0.000 2.957 0.000) 2.957 2.352 ( 0.000 -0.267 0.000) 0.267 2.386 ( 0.000 3.430 0.000) 3.430 2.397 ( 0.000 -8.930 0.000) 8.930 2.402 ( 0.000 3.844 0.000) 3.844 2.425 ( 0.000 -3.591 0.000) 3.591 2.528 ( 0.000 -5.613 0.000) 5.613 2.567 ( 0.000 5.923 0.000) 5.923 2.581 ( 0.000 2.210 0.000) 2.210 2.617 ( 0.000 -0.632 0.000) 0.632 2.660 ( 0.000 3.852 0.000) 3.852 2.738 ( 0.000 -0.119 0.000) 0.119 2.742 ( 0.000 2.212 0.000) 2.212 2.747 ( 0.000 -0.641 0.000) 0.641 2.830 ( 0.000 2.905 0.000) 2.905 2.868 ( 0.000 -1.679 0.000) 1.679 2.873 ( 0.000 1.425 0.000) 1.425 2.895 ( 0.000 2.923 0.000) 2.923 2.925 ( 0.000 -0.290 0.000) 0.290 3.065 ( 0.000 -1.781 0.000) 1.781 3.074 ( 0.000 0.112 0.000) 0.112 3.127 ( 0.000 -0.102 0.000) 0.102 3.130 ( 0.000 3.422 0.000) 3.422 3.164 ( 0.000 -4.031 0.000) 4.031 3.212 ( 0.000 -5.096 0.000) 5.096 3.215 ( 0.000 -5.353 0.000) 5.353 3.231 ( 0.000 3.790 0.000) 3.790 3.254 ( 0.000 2.101 0.000) 2.101 3.323 ( 0.000 0.519 0.000) 0.519 3.324 ( 0.000 2.271 0.000) 2.271 3.417 ( 0.000 0.505 0.000) 0.505 3.446 ( 0.000 -0.735 0.000) 0.735 3.465 ( 0.000 -1.012 0.000) 1.012 3.470 ( 0.000 -2.005 0.000) 2.005 3.478 ( 0.000 -5.276 0.000) 5.276 3.513 ( 0.000 -2.229 0.000) 2.229 3.521 ( 0.000 -1.116 0.000) 1.116 3.659 ( 0.000 4.755 0.000) 4.755 3.730 ( 0.000 2.959 0.000) 2.959 3.761 ( 0.000 1.274 0.000) 1.274 3.851 ( 0.000 -2.492 0.000) 2.492 3.919 ( 0.000 -1.768 0.000) 1.768 3.924 ( 0.000 -3.261 0.000) 3.261 4.005 ( 0.000 -0.007 0.000) 0.007 4.014 ( 0.000 0.035 0.000) 0.035 4.182 ( 0.000 0.314 0.000) 0.314 4.235 ( 0.000 1.398 0.000) 1.398 4.245 ( 0.000 -1.542 0.000) 1.542 4.308 ( 0.000 -0.875 0.000) 0.875 4.469 ( 0.000 3.418 0.000) 3.418 4.471 ( 0.000 -1.781 0.000) 1.781 4.501 ( 0.000 -2.077 0.000) 2.077 4.572 ( 0.000 -1.403 0.000) 1.403 4.779 ( 0.000 1.967 0.000) 1.967 4.829 ( 0.000 0.624 0.000) 0.624 4.876 ( 0.000 -2.900 0.000) 2.900 4.909 ( 0.000 -1.272 0.000) 1.272 5.028 ( 0.000 1.322 0.000) 1.322 5.041 ( 0.000 2.819 0.000) 2.819 5.064 ( 0.000 1.191 0.000) 1.191 5.077 ( 0.000 3.700 0.000) 3.700 5.102 ( 0.000 2.378 0.000) 2.378 5.116 ( 0.000 0.093 0.000) 0.093 5.144 ( 0.000 1.678 0.000) 1.678 5.154 ( 0.000 -1.204 0.000) 1.204 5.175 ( 0.000 0.858 0.000) 0.858 5.201 ( 0.000 -0.271 0.000) 0.271 5.553 ( 0.000 4.220 0.000) 4.220 5.712 ( 0.000 -4.232 0.000) 4.232 5.811 ( 0.000 2.227 0.000) 2.227 5.876 ( 0.000 -1.160 0.000) 1.160 5.877 ( 0.000 -0.449 0.000) 0.449 5.897 ( 0.000 -0.739 0.000) 0.739 6.027 ( 0.000 -0.115 0.000) 0.115 6.035 ( 0.000 -0.536 0.000) 0.536 6.049 ( 0.000 5.295 0.000) 5.295 6.078 ( 0.000 2.487 0.000) 2.487 6.290 ( 0.000 -2.089 0.000) 2.089 6.334 ( 0.000 -1.990 0.000) 1.990 6.421 ( 0.000 0.781 0.000) 0.781 6.427 ( 0.000 -0.358 0.000) 0.358 6.436 ( 0.000 -0.699 0.000) 0.699 6.502 ( 0.000 -2.653 0.000) 2.653 6.512 ( 0.000 1.255 0.000) 1.255 6.656 ( 0.000 -4.343 0.000) 4.343 6.832 ( 0.000 -0.143 0.000) 0.143 6.882 ( 0.000 -2.969 0.000) 2.969 7.143 ( 0.000 1.094 0.000) 1.094 7.181 ( 0.000 -0.644 0.000) 0.644 7.235 ( 0.000 1.039 0.000) 1.039 7.258 ( 0.000 -0.132 0.000) 0.132 7.393 ( 0.000 0.945 0.000) 0.945 7.430 ( 0.000 -0.692 0.000) 0.692 10.022 ( 0.000 0.083 0.000) 0.083 10.086 ( 0.000 -2.441 0.000) 2.441 10.091 ( 0.000 0.583 0.000) 0.583 10.162 ( 0.000 -2.484 0.000) 2.484 10.167 ( 0.000 1.212 0.000) 1.212 10.178 ( 0.000 0.631 0.000) 0.631 10.253 ( 0.000 2.663 0.000) 2.663 10.276 ( 0.000 0.570 0.000) 0.570 10.339 ( 0.000 -1.839 0.000) 1.839 10.398 ( 0.000 2.013 0.000) 2.013 10.408 ( 0.000 -1.687 0.000) 1.687 10.434 ( 0.000 -1.191 0.000) 1.191 10.459 ( 0.000 -0.277 0.000) 0.277 10.473 ( 0.000 -4.175 0.000) 4.175 10.542 ( 0.000 0.365 0.000) 0.365 10.545 ( 0.000 -0.401 0.000) 0.401 10.613 ( 0.000 3.695 0.000) 3.695 10.808 ( 0.000 -3.828 0.000) 3.828 10.861 ( 0.000 5.123 0.000) 5.123 10.931 ( 0.000 1.364 0.000) 1.364 10.938 ( 0.000 4.234 0.000) 4.234 11.035 ( 0.000 -1.320 0.000) 1.320 11.075 ( 0.000 -4.565 0.000) 4.565 11.084 ( 0.000 1.679 0.000) 1.679 11.217 ( 0.000 3.630 0.000) 3.630 11.317 ( 0.000 2.341 0.000) 2.341 11.336 ( 0.000 3.876 0.000) 3.876 11.441 ( 0.000 -0.817 0.000) 0.817 11.475 ( 0.000 6.959 0.000) 6.959 11.575 ( 0.000 3.670 0.000) 3.670 11.714 ( 0.000 -1.455 0.000) 1.455 11.818 ( 0.000 -4.300 0.000) 4.300 11.961 ( 0.000 -0.847 0.000) 0.847 11.985 ( 0.000 -3.971 0.000) 3.971 12.060 ( 0.000 -5.809 0.000) 5.809 12.126 ( 0.000 -6.407 0.000) 6.407 12.130 ( 0.000 1.993 0.000) 1.993 12.221 ( 0.000 -0.123 0.000) 0.123 12.452 ( 0.000 3.238 0.000) 3.238 12.565 ( 0.000 -1.340 0.000) 1.340 20.079 ( 0.000 4.389 0.000) 4.389 20.207 ( 0.000 0.835 0.000) 0.835 20.257 ( 0.000 1.816 0.000) 1.816 20.299 ( 0.000 -2.215 0.000) 2.215 20.326 ( 0.000 -5.157 0.000) 5.157 20.370 ( 0.000 7.933 0.000) 7.933 20.388 ( 0.000 -3.123 0.000) 3.123 20.646 ( 0.000 0.942 0.000) 0.942 20.678 ( 0.000 -3.309 0.000) 3.309 20.722 ( 0.000 6.659 0.000) 6.659 20.782 ( 0.000 -2.682 0.000) 2.682 20.865 ( 0.000 0.020 0.000) 0.020 20.933 ( 0.000 6.268 0.000) 6.268 20.948 ( 0.000 -8.790 0.000) 8.790 21.026 ( 0.000 7.497 0.000) 7.497 21.051 ( 0.000 -2.968 0.000) 2.968 21.524 ( 0.000 8.750 0.000) 8.750 21.883 ( 0.000 -8.654 0.000) 8.654 21.981 ( 0.000 -4.163 0.000) 4.163 21.987 ( 0.000 9.234 0.000) 9.234 22.006 ( 0.000 -7.925 0.000) 7.925 22.480 ( 0.000 -9.046 0.000) 9.046 22.618 ( 0.000 5.610 0.000) 5.610 22.823 ( 0.000 -3.274 0.000) 3.274 25.167 ( 0.000 1.953 0.000) 1.953 25.179 ( 0.000 1.329 0.000) 1.329 25.193 ( 0.000 1.571 0.000) 1.571 25.215 ( 0.000 -0.201 0.000) 0.201 25.230 ( 0.000 -0.905 0.000) 0.905 25.233 ( 0.000 2.108 0.000) 2.108 25.273 ( 0.000 -1.169 0.000) 1.169 25.365 ( 0.000 -2.795 0.000) 2.795 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 16.865 9.515 0.000) 19.364 0.665 ( 16.848 14.906 0.000) 22.495 0.913 ( 15.788 15.631 0.000) 22.217 0.952 ( 4.865 -5.292 0.000) 7.189 1.207 ( 5.921 -5.819 0.000) 8.301 1.271 ( -0.172 1.873 0.000) 1.881 1.336 ( 5.185 0.888 0.000) 5.261 1.375 ( 0.825 -1.642 0.000) 1.838 1.467 ( 4.087 2.585 0.000) 4.836 1.545 ( -5.930 2.197 0.000) 6.324 1.585 ( 0.726 3.825 0.000) 3.894 1.653 ( 0.721 0.020 0.000) 0.722 1.690 ( -6.145 -2.188 0.000) 6.523 1.755 ( -3.795 -1.881 0.000) 4.235 1.794 ( 2.294 -8.045 0.000) 8.365 1.796 ( -0.348 -0.162 0.000) 0.384 1.871 ( 0.232 2.207 0.000) 2.219 1.892 ( -3.016 -3.746 0.000) 4.809 1.949 ( -5.293 3.164 0.000) 6.167 1.958 ( 2.309 4.009 0.000) 4.626 2.018 ( 3.761 -2.970 0.000) 4.792 2.077 ( 0.500 -2.632 0.000) 2.679 2.088 ( 2.373 -0.972 0.000) 2.565 2.125 ( 1.580 3.291 0.000) 3.650 2.135 ( 0.532 1.600 0.000) 1.687 2.168 ( -0.569 -2.067 0.000) 2.144 2.221 ( -1.977 0.364 0.000) 2.011 2.330 ( -1.109 -4.954 0.000) 5.076 2.338 ( -2.409 -1.464 0.000) 2.819 2.347 ( 2.415 -5.257 0.000) 5.785 2.372 ( 0.670 3.561 0.000) 3.623 2.457 ( 3.646 0.715 0.000) 3.715 2.497 ( 4.663 3.016 0.000) 5.553 2.568 ( -1.441 -0.566 0.000) 1.548 2.615 ( 3.659 5.318 0.000) 6.455 2.687 ( 4.122 1.708 0.000) 4.462 2.711 ( 9.172 -0.546 0.000) 9.189 2.719 ( -1.873 1.315 0.000) 2.288 2.755 ( 12.464 -4.112 0.000) 13.125 2.758 ( 1.042 -0.436 0.000) 1.129 2.787 ( 2.524 2.170 0.000) 3.328 2.837 ( -0.068 1.701 0.000) 1.703 2.865 ( -1.528 -2.446 0.000) 2.884 2.873 ( 0.382 1.745 0.000) 1.786 2.902 ( -1.597 -2.217 0.000) 2.732 2.939 ( 3.483 2.439 0.000) 4.252 3.016 ( -3.864 1.205 0.000) 4.048 3.027 ( -5.839 -1.517 0.000) 6.033 3.088 ( 1.323 -1.850 0.000) 2.274 3.107 ( -4.202 -0.186 0.000) 4.207 3.152 ( -2.591 -2.219 0.000) 3.411 3.164 ( -0.218 -3.174 0.000) 3.182 3.196 ( -1.852 2.292 0.000) 2.947 3.229 ( -3.628 3.091 0.000) 4.766 3.232 ( 0.872 -2.472 0.000) 2.621 3.291 ( 0.507 0.131 0.000) 0.524 3.319 ( -6.327 0.294 0.000) 6.334 3.380 ( -0.967 0.508 0.000) 1.092 3.411 ( -5.039 -1.818 0.000) 5.357 3.429 ( -3.039 0.322 0.000) 3.056 3.449 ( -4.603 -0.540 0.000) 4.635 3.469 ( -2.821 -3.188 0.000) 4.257 3.489 ( -2.202 -3.082 0.000) 3.788 3.502 ( -0.789 -2.198 0.000) 2.335 3.564 ( -10.517 1.885 0.000) 10.685 3.588 ( -5.520 -0.926 0.000) 5.597 3.704 ( 3.469 3.480 0.000) 4.913 3.717 ( -18.310 0.787 0.000) 18.327 3.815 ( -1.816 -0.565 0.000) 1.901 3.832 ( -9.929 -3.033 0.000) 10.382 3.954 ( -4.109 -0.867 0.000) 4.200 3.963 ( -2.767 -2.068 0.000) 3.454 4.239 ( 4.127 -0.072 0.000) 4.127 4.254 ( 2.387 3.038 0.000) 3.863 4.345 ( 2.583 -4.677 0.000) 5.343 4.410 ( 6.690 -2.605 0.000) 7.179 4.454 ( -0.461 2.595 0.000) 2.636 4.505 ( 1.419 -2.117 0.000) 2.549 4.540 ( -3.200 -0.884 0.000) 3.320 4.584 ( 6.315 -3.449 0.000) 7.195 4.811 ( -1.066 1.973 0.000) 2.243 4.835 ( 3.565 3.426 0.000) 4.944 4.912 ( 2.242 0.480 0.000) 2.293 4.928 ( 0.827 -2.125 0.000) 2.280 5.019 ( -1.235 1.763 0.000) 2.152 5.029 ( 0.546 2.017 0.000) 2.090 5.033 ( -2.777 1.135 0.000) 3.000 5.074 ( -1.904 -0.161 0.000) 1.911 5.109 ( 3.697 -0.048 0.000) 3.697 5.133 ( 0.627 5.023 0.000) 5.062 5.160 ( 1.248 0.160 0.000) 1.258 5.170 ( 1.855 2.995 0.000) 3.523 5.217 ( 1.241 0.716 0.000) 1.433 5.234 ( 5.288 -0.220 0.000) 5.292 5.500 ( -4.714 3.395 0.000) 5.809 5.621 ( -6.174 -1.970 0.000) 6.480 5.830 ( 2.383 2.790 0.000) 3.669 5.892 ( 1.072 -0.308 0.000) 1.115 5.913 ( 1.104 -0.254 0.000) 1.133 5.924 ( 2.356 -1.333 0.000) 2.707 5.992 ( -0.534 2.492 0.000) 2.548 6.040 ( -0.934 5.048 0.000) 5.134 6.075 ( -0.379 -3.812 0.000) 3.830 6.097 ( 1.252 2.423 0.000) 2.727 6.296 ( 1.059 -0.920 0.000) 1.403 6.410 ( 6.937 -3.449 0.000) 7.747 6.421 ( -0.405 -0.051 0.000) 0.408 6.425 ( 0.416 -0.012 0.000) 0.416 6.468 ( 3.858 -0.737 0.000) 3.928 6.473 ( -2.012 0.526 0.000) 2.080 6.497 ( 0.107 -0.944 0.000) 0.950 6.729 ( 2.427 -7.632 0.000) 8.009 6.884 ( 1.930 -1.043 0.000) 2.193 6.899 ( 5.628 -0.731 0.000) 5.676 7.185 ( 3.885 0.574 0.000) 3.927 7.209 ( 2.375 -0.378 0.000) 2.405 7.241 ( 0.908 1.645 0.000) 1.879 7.306 ( 1.143 -2.740 0.000) 2.969 7.328 ( -5.888 1.164 0.000) 6.002 7.383 ( -4.634 -0.944 0.000) 4.729 9.998 ( -1.343 0.696 0.000) 1.513 10.077 ( -1.074 1.685 0.000) 1.998 10.096 ( 0.761 -3.292 0.000) 3.379 10.153 ( -1.021 -1.649 0.000) 1.940 10.180 ( 0.602 1.206 0.000) 1.348 10.222 ( 3.660 0.052 0.000) 3.660 10.230 ( -1.973 1.485 0.000) 2.469 10.306 ( 3.580 2.607 0.000) 4.429 10.338 ( -1.959 0.260 0.000) 1.976 10.346 ( -5.638 -2.774 0.000) 6.283 10.407 ( 1.528 0.450 0.000) 1.593 10.415 ( -1.396 0.543 0.000) 1.498 10.422 ( 2.494 -1.412 0.000) 2.866 10.498 ( 1.274 -4.190 0.000) 4.380 10.571 ( 3.729 4.195 0.000) 5.613 10.629 ( 1.172 1.747 0.000) 2.103 10.719 ( 8.865 -7.298 0.000) 11.482 10.748 ( -4.189 -0.787 0.000) 4.263 10.804 ( -7.138 3.872 0.000) 8.120 10.938 ( 5.113 2.971 0.000) 5.913 11.009 ( 0.546 2.551 0.000) 2.609 11.029 ( -1.009 -1.416 0.000) 1.739 11.059 ( -0.527 2.039 0.000) 2.106 11.062 ( 2.416 -2.207 0.000) 3.272 11.206 ( -0.274 1.532 0.000) 1.556 11.340 ( 0.640 6.294 0.000) 6.326 11.398 ( 1.169 1.649 0.000) 2.021 11.433 ( -1.158 -1.692 0.000) 2.051 11.493 ( -4.016 4.992 0.000) 6.407 11.501 ( 3.011 2.327 0.000) 3.806 11.669 ( -5.418 -0.007 0.000) 5.418 11.833 ( 1.115 -6.022 0.000) 6.125 11.899 ( -4.000 -0.513 0.000) 4.033 11.946 ( -1.412 -0.892 0.000) 1.670 12.037 ( -1.940 -4.922 0.000) 5.290 12.123 ( -2.284 -7.949 0.000) 8.271 12.226 ( 7.248 1.046 0.000) 7.323 12.308 ( 6.978 -0.786 0.000) 7.022 12.458 ( 0.317 2.173 0.000) 2.196 12.556 ( -1.136 -1.300 0.000) 1.726 20.081 ( 0.781 3.753 0.000) 3.833 20.191 ( -1.477 1.440 0.000) 2.062 20.196 ( -1.864 3.936 0.000) 4.355 20.253 ( -3.570 0.855 0.000) 3.671 20.383 ( 3.141 -4.576 0.000) 5.551 20.399 ( 1.850 3.691 0.000) 4.128 20.408 ( 1.883 -0.670 0.000) 1.998 20.629 ( -0.077 2.058 0.000) 2.060 20.684 ( -2.802 3.706 0.000) 4.646 20.743 ( -3.839 -3.087 0.000) 4.927 20.811 ( 7.647 -6.672 0.000) 10.148 20.899 ( 1.668 2.407 0.000) 2.929 20.926 ( -0.550 5.636 0.000) 5.663 20.954 ( 1.104 -4.396 0.000) 4.532 20.998 ( -2.523 6.906 0.000) 7.352 21.020 ( -2.567 -3.290 0.000) 4.173 21.480 ( -3.144 7.186 0.000) 7.843 21.766 ( -12.264 0.252 0.000) 12.267 21.886 ( 0.696 -7.144 0.000) 7.178 22.004 ( -2.467 -9.679 0.000) 9.988 22.096 ( 9.511 6.122 0.000) 11.311 22.534 ( 5.118 -8.578 0.000) 9.989 22.584 ( -3.539 5.619 0.000) 6.641 22.846 ( -0.749 -6.168 0.000) 6.213 25.165 ( -0.106 1.709 0.000) 1.713 25.172 ( -0.492 1.297 0.000) 1.388 25.186 ( -0.541 1.303 0.000) 1.411 25.207 ( -0.768 0.065 0.000) 0.771 25.236 ( 0.501 -0.257 0.000) 0.563 25.243 ( 0.543 1.971 0.000) 2.044 25.285 ( 1.115 -1.126 0.000) 1.584 25.347 ( -0.955 -1.431 0.000) 1.721 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 18.751 2.998 0.000) 18.989 0.918 ( 10.669 17.694 0.000) 20.662 1.040 ( 1.995 2.712 0.000) 3.366 1.180 ( 6.195 -1.648 0.000) 6.411 1.225 ( -5.097 -0.995 0.000) 5.193 1.227 ( -3.233 3.837 0.000) 5.017 1.411 ( 0.641 2.554 0.000) 2.633 1.414 ( -8.390 1.612 0.000) 8.543 1.448 ( -1.591 -1.084 0.000) 1.925 1.455 ( 1.423 -1.104 0.000) 1.801 1.569 ( 4.568 2.109 0.000) 5.032 1.606 ( -2.013 2.495 0.000) 3.206 1.626 ( -0.712 -3.748 0.000) 3.815 1.697 ( -3.607 -1.123 0.000) 3.778 1.779 ( -1.967 -4.994 0.000) 5.367 1.795 ( -1.946 -4.024 0.000) 4.470 1.892 ( 1.234 0.972 0.000) 1.571 1.894 ( 1.512 -0.752 0.000) 1.688 1.974 ( 6.030 -3.330 0.000) 6.889 2.024 ( 0.149 1.861 0.000) 1.867 2.060 ( 1.911 -1.508 0.000) 2.434 2.081 ( 0.672 1.297 0.000) 1.460 2.132 ( -0.681 2.388 0.000) 2.483 2.151 ( 2.868 -0.874 0.000) 2.998 2.173 ( -0.834 0.328 0.000) 0.896 2.195 ( -0.390 1.030 0.000) 1.101 2.230 ( 7.551 0.631 0.000) 7.578 2.317 ( 1.047 -4.642 0.000) 4.759 2.384 ( 10.409 -0.336 0.000) 10.415 2.420 ( 4.496 1.850 0.000) 4.862 2.499 ( 6.219 0.273 0.000) 6.225 2.525 ( 2.692 -2.536 0.000) 3.698 2.538 ( 2.584 -2.318 0.000) 3.471 2.596 ( 6.327 1.158 0.000) 6.432 2.628 ( -7.160 3.407 0.000) 7.929 2.635 ( -8.055 0.929 0.000) 8.109 2.670 ( -2.356 2.735 0.000) 3.609 2.734 ( -4.925 -0.394 0.000) 4.940 2.735 ( -3.328 1.757 0.000) 3.763 2.763 ( -3.979 1.262 0.000) 4.174 2.830 ( -1.016 0.004 0.000) 1.016 2.854 ( -1.755 3.315 0.000) 3.751 2.896 ( 4.984 1.381 0.000) 5.172 2.911 ( 0.672 4.794 0.000) 4.841 2.937 ( 3.598 -2.846 0.000) 4.587 2.964 ( 0.411 1.882 0.000) 1.926 2.988 ( 2.666 -0.725 0.000) 2.763 3.074 ( -0.058 -3.108 0.000) 3.108 3.084 ( 2.774 -0.020 0.000) 2.774 3.104 ( 2.022 -2.329 0.000) 3.084 3.123 ( -5.698 -1.471 0.000) 5.885 3.151 ( 3.212 -5.128 0.000) 6.051 3.153 ( -2.305 1.468 0.000) 2.732 3.202 ( -0.681 1.946 0.000) 2.061 3.213 ( -4.119 1.348 0.000) 4.334 3.227 ( 2.976 -3.454 0.000) 4.559 3.235 ( -4.849 -3.528 0.000) 5.996 3.286 ( -1.384 -1.686 0.000) 2.181 3.288 ( -5.399 -3.628 0.000) 6.505 3.341 ( -7.263 -4.813 0.000) 8.713 3.352 ( -7.167 2.503 0.000) 7.591 3.371 ( -5.159 -0.404 0.000) 5.174 3.428 ( 1.855 1.559 0.000) 2.423 3.446 ( -1.217 1.057 0.000) 1.612 3.447 ( -2.499 0.343 0.000) 2.523 3.513 ( -4.704 -3.310 0.000) 5.752 3.574 ( 1.131 -4.571 0.000) 4.709 3.632 ( -6.906 -7.278 0.000) 10.033 3.780 ( 3.261 2.845 0.000) 4.327 3.829 ( 3.848 1.022 0.000) 3.981 3.858 ( -4.907 1.340 0.000) 5.087 3.910 ( -3.504 0.298 0.000) 3.517 4.309 ( 2.742 3.996 0.000) 4.846 4.311 ( 3.061 -0.246 0.000) 3.071 4.359 ( -0.152 -0.281 0.000) 0.320 4.392 ( -3.207 0.661 0.000) 3.274 4.482 ( -1.454 -1.554 0.000) 2.128 4.494 ( -1.863 -1.228 0.000) 2.231 4.575 ( 6.777 -3.803 0.000) 7.771 4.653 ( -0.415 -4.300 0.000) 4.320 4.812 ( 1.511 2.895 0.000) 3.266 4.853 ( -1.596 3.689 0.000) 4.020 4.942 ( 1.233 -2.346 0.000) 2.650 4.952 ( 2.127 1.925 0.000) 2.869 4.984 ( -2.212 -1.458 0.000) 2.649 4.997 ( -1.461 1.656 0.000) 2.208 5.048 ( 0.827 0.340 0.000) 0.894 5.056 ( -0.149 -1.119 0.000) 1.129 5.144 ( 0.824 6.793 0.000) 6.843 5.156 ( 0.421 4.139 0.000) 4.161 5.191 ( 1.102 1.579 0.000) 1.926 5.196 ( 0.586 3.191 0.000) 3.245 5.269 ( 5.109 0.130 0.000) 5.111 5.360 ( 7.094 -1.992 0.000) 7.368 5.390 ( -6.400 0.995 0.000) 6.477 5.496 ( -6.768 -2.387 0.000) 7.176 5.887 ( 3.035 2.924 0.000) 4.214 5.907 ( 0.561 0.237 0.000) 0.609 5.925 ( -0.227 0.803 0.000) 0.835 5.926 ( -1.180 0.117 0.000) 1.186 6.019 ( -0.570 2.940 0.000) 2.995 6.030 ( 2.098 1.097 0.000) 2.367 6.042 ( -0.678 -0.272 0.000) 0.730 6.093 ( -1.936 2.279 0.000) 2.990 6.334 ( 2.639 -0.428 0.000) 2.674 6.390 ( -2.900 -1.320 0.000) 3.186 6.444 ( 1.532 0.377 0.000) 1.578 6.460 ( 0.060 1.103 0.000) 1.104 6.511 ( 1.067 -2.305 0.000) 2.540 6.519 ( 1.037 -3.987 0.000) 4.119 6.578 ( 8.515 -4.064 0.000) 9.435 6.710 ( -4.276 -6.290 0.000) 7.606 6.968 ( 7.626 2.174 0.000) 7.930 7.057 ( 9.424 -1.240 0.000) 9.505 7.153 ( -10.092 2.458 0.000) 10.387 7.233 ( -7.151 -0.943 0.000) 7.213 7.251 ( 1.663 0.552 0.000) 1.753 7.267 ( 3.766 -0.423 0.000) 3.790 7.268 ( -0.986 1.161 0.000) 1.523 7.320 ( -1.676 -1.580 0.000) 2.304 9.995 ( 1.282 1.554 0.000) 2.015 10.041 ( -2.832 2.333 0.000) 3.669 10.124 ( 2.302 -3.960 0.000) 4.581 10.145 ( 0.808 -1.243 0.000) 1.483 10.184 ( 0.227 1.205 0.000) 1.227 10.197 ( -1.243 0.401 0.000) 1.306 10.234 ( -4.649 -1.610 0.000) 4.920 10.234 ( -3.297 0.072 0.000) 3.298 10.318 ( 2.703 2.079 0.000) 3.410 10.375 ( -2.696 1.254 0.000) 2.973 10.440 ( 9.281 2.714 0.000) 9.670 10.471 ( 2.497 -2.896 0.000) 3.824 10.504 ( -0.760 -3.516 0.000) 3.597 10.520 ( 6.666 -1.271 0.000) 6.786 10.619 ( -4.067 -1.910 0.000) 4.493 10.625 ( -7.753 0.009 0.000) 7.753 10.637 ( 3.241 6.655 0.000) 7.402 10.700 ( -3.313 7.675 0.000) 8.360 10.847 ( 4.375 -4.118 0.000) 6.008 10.922 ( -4.209 2.297 0.000) 4.795 11.052 ( 2.204 -2.086 0.000) 3.035 11.075 ( 0.187 -1.036 0.000) 1.053 11.083 ( 6.551 1.954 0.000) 6.836 11.124 ( 3.237 -3.644 0.000) 4.874 11.234 ( 3.145 -0.200 0.000) 3.151 11.311 ( -4.450 7.788 0.000) 8.969 11.351 ( -2.646 1.496 0.000) 3.039 11.382 ( -4.156 -3.323 0.000) 5.321 11.446 ( 1.470 1.537 0.000) 2.127 11.528 ( -7.050 3.927 0.000) 8.070 11.627 ( 7.005 0.263 0.000) 7.010 11.758 ( -6.374 -1.714 0.000) 6.600 11.926 ( 3.984 -3.802 0.000) 5.507 11.962 ( 2.704 -1.768 0.000) 3.230 11.991 ( -2.730 -3.358 0.000) 4.328 12.043 ( -5.020 -5.478 0.000) 7.430 12.360 ( 5.966 1.408 0.000) 6.130 12.437 ( 5.546 -1.093 0.000) 5.653 12.443 ( -2.405 1.416 0.000) 2.791 12.517 ( -2.918 -1.036 0.000) 3.097 20.116 ( 2.590 2.402 0.000) 3.533 20.162 ( -1.372 1.934 0.000) 2.371 20.172 ( -0.838 2.188 0.000) 2.343 20.185 ( -2.958 1.740 0.000) 3.431 20.415 ( 0.834 -1.277 0.000) 1.525 20.422 ( 0.353 0.471 0.000) 0.589 20.500 ( 6.355 -3.313 0.000) 7.167 20.617 ( -5.039 -6.556 0.000) 8.269 20.639 ( 0.996 5.681 0.000) 5.768 20.668 ( -2.463 7.603 0.000) 7.992 20.904 ( 1.149 -1.073 0.000) 1.572 20.917 ( 0.547 1.793 0.000) 1.875 20.939 ( 2.843 6.088 0.000) 6.719 20.942 ( -2.088 1.155 0.000) 2.386 20.951 ( -1.440 2.053 0.000) 2.507 20.992 ( -1.134 0.643 0.000) 1.303 21.462 ( 2.317 1.391 0.000) 2.702 21.570 ( -8.148 -1.759 0.000) 8.336 21.909 ( 1.629 -9.083 0.000) 9.228 21.950 ( -2.596 -10.808 0.000) 11.115 22.299 ( 10.426 4.979 0.000) 11.554 22.477 ( -7.521 5.243 0.000) 9.168 22.656 ( 6.871 -7.412 0.000) 10.107 22.780 ( -5.445 -6.393 0.000) 8.398 25.166 ( 0.126 1.149 0.000) 1.156 25.166 ( -0.099 1.129 0.000) 1.134 25.178 ( -0.109 1.325 0.000) 1.329 25.188 ( -0.985 0.872 0.000) 1.315 25.245 ( 0.383 0.670 0.000) 0.772 25.249 ( 0.061 1.472 0.000) 1.474 25.310 ( 1.293 -1.119 0.000) 1.710 25.331 ( -0.897 -1.190 0.000) 1.490 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 -14.198 0.000) 14.198 0.684 ( 0.000 14.198 0.000) 14.198 0.717 ( 0.000 -16.356 0.000) 16.356 0.717 ( 0.000 16.356 0.000) 16.356 1.285 ( 0.000 -1.499 0.000) 1.499 1.285 ( 0.000 1.499 0.000) 1.499 1.337 ( 0.000 -4.522 0.000) 4.522 1.337 ( 0.000 4.522 0.000) 4.522 1.595 ( 0.000 -6.181 0.000) 6.181 1.595 ( 0.000 6.181 0.000) 6.181 1.646 ( 0.000 -2.177 0.000) 2.177 1.646 ( 0.000 2.177 0.000) 2.177 1.658 ( 0.000 -8.266 0.000) 8.266 1.658 ( 0.000 8.266 0.000) 8.266 1.742 ( 0.000 -11.175 0.000) 11.175 1.742 ( 0.000 11.175 0.000) 11.175 1.903 ( 0.000 -0.529 0.000) 0.529 1.903 ( 0.000 0.529 0.000) 0.529 1.921 ( 0.000 -1.279 0.000) 1.279 1.921 ( 0.000 1.279 0.000) 1.279 2.027 ( 0.000 -3.502 0.000) 3.502 2.027 ( 0.000 3.502 0.000) 3.502 2.087 ( 0.000 -1.559 0.000) 1.559 2.087 ( 0.000 1.559 0.000) 1.559 2.190 ( 0.000 -4.231 0.000) 4.231 2.190 ( 0.000 4.231 0.000) 4.231 2.243 ( 0.000 -4.487 0.000) 4.487 2.243 ( 0.000 4.487 0.000) 4.487 2.366 ( 0.000 -0.888 0.000) 0.888 2.366 ( 0.000 0.888 0.000) 0.888 2.424 ( 0.000 -4.447 0.000) 4.447 2.424 ( 0.000 4.447 0.000) 4.447 2.432 ( 0.000 -0.109 0.000) 0.109 2.432 ( 0.000 0.109 0.000) 0.109 2.609 ( 0.000 -0.599 0.000) 0.599 2.609 ( 0.000 0.599 0.000) 0.599 2.704 ( 0.000 -3.852 0.000) 3.852 2.704 ( 0.000 3.852 0.000) 3.852 2.770 ( 0.000 -1.791 0.000) 1.791 2.770 ( 0.000 1.791 0.000) 1.791 2.781 ( 0.000 -5.878 0.000) 5.878 2.781 ( 0.000 5.878 0.000) 5.878 2.870 ( 0.000 -4.518 0.000) 4.518 2.870 ( 0.000 4.518 0.000) 4.518 2.949 ( 0.000 -1.851 0.000) 1.851 2.949 ( 0.000 1.851 0.000) 1.851 3.065 ( 0.000 -2.804 0.000) 2.804 3.065 ( 0.000 2.804 0.000) 2.804 3.070 ( 0.000 -2.398 0.000) 2.398 3.070 ( 0.000 2.398 0.000) 2.398 3.139 ( 0.000 -1.568 0.000) 1.568 3.139 ( 0.000 1.568 0.000) 1.568 3.273 ( 0.000 -6.502 0.000) 6.502 3.273 ( 0.000 6.502 0.000) 6.502 3.300 ( 0.000 -0.835 0.000) 0.835 3.300 ( 0.000 0.835 0.000) 0.835 3.375 ( 0.000 -3.695 0.000) 3.695 3.375 ( 0.000 3.695 0.000) 3.695 3.422 ( 0.000 -0.570 0.000) 0.570 3.422 ( 0.000 0.570 0.000) 0.570 3.429 ( 0.000 -0.773 0.000) 0.773 3.429 ( 0.000 0.773 0.000) 0.773 3.503 ( 0.000 -0.639 0.000) 0.639 3.503 ( 0.000 0.639 0.000) 0.639 3.768 ( 0.000 -1.396 0.000) 1.396 3.768 ( 0.000 1.396 0.000) 1.396 3.776 ( 0.000 -4.375 0.000) 4.375 3.776 ( 0.000 4.375 0.000) 4.375 3.891 ( 0.000 -0.365 0.000) 0.365 3.891 ( 0.000 0.365 0.000) 0.365 4.011 ( 0.000 -0.365 0.000) 0.365 4.011 ( 0.000 0.365 0.000) 0.365 4.206 ( 0.000 -1.943 0.000) 1.943 4.206 ( 0.000 1.943 0.000) 1.943 4.275 ( 0.000 -2.121 0.000) 2.121 4.275 ( 0.000 2.121 0.000) 2.121 4.459 ( 0.000 -1.054 0.000) 1.054 4.459 ( 0.000 1.054 0.000) 1.054 4.532 ( 0.000 -2.501 0.000) 2.501 4.532 ( 0.000 2.501 0.000) 2.501 4.828 ( 0.000 -2.338 0.000) 2.338 4.828 ( 0.000 2.338 0.000) 2.338 4.865 ( 0.000 -2.520 0.000) 2.520 4.865 ( 0.000 2.520 0.000) 2.520 5.054 ( 0.000 -0.873 0.000) 0.873 5.054 ( 0.000 0.873 0.000) 0.873 5.074 ( 0.000 -0.332 0.000) 0.332 5.074 ( 0.000 0.332 0.000) 0.332 5.115 ( 0.000 -2.611 0.000) 2.611 5.115 ( 0.000 2.611 0.000) 2.611 5.193 ( 0.000 -0.618 0.000) 0.618 5.193 ( 0.000 0.618 0.000) 0.618 5.199 ( 0.000 -1.458 0.000) 1.458 5.199 ( 0.000 1.458 0.000) 1.458 5.623 ( 0.000 -3.551 0.000) 3.551 5.623 ( 0.000 3.551 0.000) 3.551 5.853 ( 0.000 -1.426 0.000) 1.426 5.853 ( 0.000 1.426 0.000) 1.426 5.880 ( 0.000 -0.663 0.000) 0.663 5.880 ( 0.000 0.663 0.000) 0.663 6.026 ( 0.000 -0.183 0.000) 0.183 6.026 ( 0.000 0.183 0.000) 0.183 6.121 ( 0.000 -0.284 0.000) 0.284 6.121 ( 0.000 0.284 0.000) 0.284 6.282 ( 0.000 -2.339 0.000) 2.339 6.282 ( 0.000 2.339 0.000) 2.339 6.423 ( 0.000 -0.126 0.000) 0.126 6.423 ( 0.000 0.126 0.000) 0.126 6.447 ( 0.000 -2.004 0.000) 2.004 6.447 ( 0.000 2.004 0.000) 2.004 6.563 ( 0.000 -3.846 0.000) 3.846 6.563 ( 0.000 3.846 0.000) 3.846 6.837 ( 0.000 -0.984 0.000) 0.984 6.837 ( 0.000 0.984 0.000) 0.984 7.164 ( 0.000 -0.951 0.000) 0.951 7.164 ( 0.000 0.951 0.000) 0.951 7.252 ( 0.000 -0.516 0.000) 0.516 7.252 ( 0.000 0.516 0.000) 0.516 7.413 ( 0.000 -0.935 0.000) 0.935 7.413 ( 0.000 0.935 0.000) 0.935 10.041 ( 0.000 -1.734 0.000) 1.734 10.041 ( 0.000 1.734 0.000) 1.734 10.114 ( 0.000 -1.800 0.000) 1.800 10.114 ( 0.000 1.800 0.000) 1.800 10.183 ( 0.000 -0.277 0.000) 0.277 10.183 ( 0.000 0.277 0.000) 0.277 10.299 ( 0.000 -1.698 0.000) 1.698 10.299 ( 0.000 1.698 0.000) 1.698 10.331 ( 0.000 -4.587 0.000) 4.587 10.331 ( 0.000 4.587 0.000) 4.587 10.426 ( 0.000 -0.647 0.000) 0.647 10.426 ( 0.000 0.647 0.000) 0.647 10.440 ( 0.000 -1.623 0.000) 1.623 10.440 ( 0.000 1.623 0.000) 1.623 10.543 ( 0.000 -0.140 0.000) 0.140 10.543 ( 0.000 0.140 0.000) 0.140 10.713 ( 0.000 -5.218 0.000) 5.218 10.713 ( 0.000 5.218 0.000) 5.218 10.932 ( 0.000 -1.479 0.000) 1.479 10.932 ( 0.000 1.479 0.000) 1.479 11.023 ( 0.000 -0.609 0.000) 0.609 11.023 ( 0.000 0.609 0.000) 0.609 11.038 ( 0.000 -4.631 0.000) 4.631 11.038 ( 0.000 4.631 0.000) 4.631 11.355 ( 0.000 -1.144 0.000) 1.144 11.355 ( 0.000 1.144 0.000) 1.144 11.361 ( 0.000 -7.269 0.000) 7.269 11.361 ( 0.000 7.269 0.000) 7.269 11.612 ( 0.000 -3.350 0.000) 3.350 11.612 ( 0.000 3.350 0.000) 3.350 11.723 ( 0.000 -3.360 0.000) 3.360 11.723 ( 0.000 3.360 0.000) 3.360 11.944 ( 0.000 -0.067 0.000) 0.067 11.944 ( 0.000 0.067 0.000) 0.067 12.002 ( 0.000 -2.841 0.000) 2.841 12.002 ( 0.000 2.841 0.000) 2.841 12.187 ( 0.000 -2.847 0.000) 2.847 12.187 ( 0.000 2.847 0.000) 2.847 12.520 ( 0.000 -2.969 0.000) 2.969 12.520 ( 0.000 2.969 0.000) 2.969 20.197 ( 0.000 -6.621 0.000) 6.621 20.197 ( 0.000 6.621 0.000) 6.621 20.246 ( 0.000 -2.601 0.000) 2.601 20.246 ( 0.000 2.601 0.000) 2.601 20.313 ( 0.000 -3.498 0.000) 3.498 20.313 ( 0.000 3.498 0.000) 3.498 20.577 ( 0.000 -11.527 0.000) 11.527 20.577 ( 0.000 11.527 0.000) 11.527 20.653 ( 0.000 -0.101 0.000) 0.101 20.653 ( 0.000 0.101 0.000) 0.101 20.852 ( 0.000 -1.744 0.000) 1.744 20.852 ( 0.000 1.744 0.000) 1.744 20.950 ( 0.000 -6.256 0.000) 6.256 20.950 ( 0.000 6.256 0.000) 6.256 21.068 ( 0.000 -4.092 0.000) 4.092 21.068 ( 0.000 4.092 0.000) 4.092 21.690 ( 0.000 -8.657 0.000) 8.657 21.690 ( 0.000 8.657 0.000) 8.657 21.913 ( 0.000 -0.416 0.000) 0.416 21.913 ( 0.000 0.416 0.000) 0.416 22.238 ( 0.000 -13.404 0.000) 13.404 22.238 ( 0.000 13.404 0.000) 13.404 22.733 ( 0.000 -5.211 0.000) 5.211 22.733 ( 0.000 5.211 0.000) 5.211 25.204 ( 0.000 -0.887 0.000) 0.887 25.204 ( 0.000 0.887 0.000) 0.887 25.204 ( 0.000 -1.545 0.000) 1.545 25.204 ( 0.000 1.545 0.000) 1.545 25.236 ( 0.000 -2.261 0.000) 2.261 25.236 ( 0.000 2.261 0.000) 2.261 25.294 ( 0.000 -3.596 0.000) 3.596 25.294 ( 0.000 3.596 0.000) 3.596 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 9.095 -10.845 0.000) 14.154 0.778 ( 9.095 10.845 0.000) 14.154 0.903 ( 15.396 -10.389 0.000) 18.573 0.903 ( 15.396 10.389 0.000) 18.573 1.309 ( 2.397 -2.277 0.000) 3.306 1.309 ( 2.397 2.277 0.000) 3.306 1.331 ( -0.912 -6.186 0.000) 6.253 1.331 ( -0.912 6.186 0.000) 6.253 1.607 ( -3.107 -3.714 0.000) 4.842 1.607 ( -3.107 3.714 0.000) 4.842 1.623 ( 1.820 -8.391 0.000) 8.586 1.623 ( 1.820 8.391 0.000) 8.586 1.676 ( -0.577 -3.326 0.000) 3.376 1.676 ( -0.577 3.326 0.000) 3.376 1.744 ( -2.060 -9.509 0.000) 9.729 1.744 ( -2.060 9.509 0.000) 9.729 1.898 ( -0.599 -7.342 0.000) 7.366 1.898 ( -0.599 7.342 0.000) 7.366 1.941 ( 2.267 -4.082 0.000) 4.669 1.941 ( 2.267 4.082 0.000) 4.669 2.033 ( 1.866 -3.391 0.000) 3.871 2.033 ( 1.866 3.391 0.000) 3.871 2.054 ( 0.391 -3.207 0.000) 3.231 2.054 ( 0.391 3.207 0.000) 3.231 2.193 ( 0.597 -2.973 0.000) 3.032 2.193 ( 0.597 2.973 0.000) 3.032 2.224 ( 3.046 -4.026 0.000) 5.048 2.224 ( 3.046 4.026 0.000) 5.048 2.311 ( -3.681 -1.006 0.000) 3.816 2.311 ( -3.681 1.006 0.000) 3.816 2.441 ( 0.780 -2.142 0.000) 2.280 2.441 ( 0.780 2.142 0.000) 2.280 2.546 ( 3.857 -1.923 0.000) 4.310 2.546 ( 3.857 1.923 0.000) 4.310 2.702 ( 9.491 -0.132 0.000) 9.492 2.702 ( 9.491 0.132 0.000) 9.492 2.721 ( 1.449 -3.047 0.000) 3.374 2.721 ( 1.449 3.047 0.000) 3.374 2.787 ( 1.435 -5.227 0.000) 5.421 2.787 ( 1.435 5.227 0.000) 5.421 2.806 ( 0.611 -4.565 0.000) 4.605 2.806 ( 0.611 4.565 0.000) 4.605 2.826 ( -1.924 -2.752 0.000) 3.358 2.826 ( -1.924 2.752 0.000) 3.358 2.953 ( -0.789 -4.398 0.000) 4.468 2.953 ( -0.789 4.398 0.000) 4.468 3.021 ( -2.859 -2.413 0.000) 3.741 3.021 ( -2.859 2.413 0.000) 3.741 3.051 ( -0.326 -1.635 0.000) 1.667 3.051 ( -0.326 1.635 0.000) 1.667 3.143 ( -0.125 -3.591 0.000) 3.593 3.143 ( -0.125 3.591 0.000) 3.593 3.243 ( -5.168 -4.890 0.000) 7.115 3.243 ( -5.168 4.890 0.000) 7.115 3.288 ( -2.027 -3.613 0.000) 4.143 3.288 ( -2.027 3.613 0.000) 4.143 3.312 ( -3.298 -2.181 0.000) 3.954 3.312 ( -3.298 2.181 0.000) 3.954 3.415 ( -0.708 -0.895 0.000) 1.141 3.415 ( -0.708 0.895 0.000) 1.141 3.425 ( -2.039 -1.108 0.000) 2.321 3.425 ( -2.039 1.108 0.000) 2.321 3.468 ( -3.241 -0.782 0.000) 3.334 3.468 ( -3.241 0.782 0.000) 3.334 3.584 ( -10.543 -0.139 0.000) 10.544 3.584 ( -10.543 0.139 0.000) 10.544 3.754 ( -14.958 -3.130 0.000) 15.282 3.754 ( -14.958 3.130 0.000) 15.282 3.783 ( 0.945 -2.770 0.000) 2.926 3.783 ( 0.945 2.770 0.000) 2.926 3.949 ( -2.686 -0.070 0.000) 2.686 3.949 ( -2.686 0.070 0.000) 2.686 4.263 ( 3.354 -2.652 0.000) 4.276 4.263 ( 3.354 2.652 0.000) 4.276 4.333 ( 4.689 -4.255 0.000) 6.332 4.333 ( 4.689 4.255 0.000) 6.332 4.508 ( -2.466 -2.227 0.000) 3.323 4.508 ( -2.466 2.227 0.000) 3.323 4.515 ( 3.970 -2.468 0.000) 4.675 4.515 ( 3.970 2.468 0.000) 4.675 4.868 ( 0.055 -3.319 0.000) 3.319 4.868 ( 0.055 3.319 0.000) 3.319 4.900 ( 4.620 -2.264 0.000) 5.145 4.900 ( 4.620 2.264 0.000) 5.145 5.037 ( -2.989 -1.020 0.000) 3.158 5.037 ( -2.989 1.020 0.000) 3.158 5.044 ( -0.521 -0.459 0.000) 0.694 5.044 ( -0.521 0.459 0.000) 0.694 5.143 ( 3.439 -2.192 0.000) 4.078 5.143 ( 3.439 2.192 0.000) 4.078 5.225 ( 2.165 -0.981 0.000) 2.377 5.225 ( 2.243 0.663 0.000) 2.339 5.225 ( 2.260 -0.625 0.000) 2.344 5.225 ( 2.185 0.943 0.000) 2.380 5.556 ( -6.058 -3.138 0.000) 6.823 5.556 ( -6.058 3.138 0.000) 6.823 5.888 ( 2.854 -2.253 0.000) 3.636 5.888 ( 2.854 2.253 0.000) 3.636 5.898 ( 1.293 -0.823 0.000) 1.533 5.898 ( 1.293 0.823 0.000) 1.533 6.025 ( -0.084 -1.187 0.000) 1.190 6.025 ( -0.084 1.187 0.000) 1.190 6.124 ( -0.126 -1.417 0.000) 1.423 6.124 ( -0.126 1.417 0.000) 1.423 6.321 ( 3.605 -4.117 0.000) 5.472 6.321 ( 3.605 4.117 0.000) 5.472 6.432 ( -1.384 -2.111 0.000) 2.524 6.432 ( -1.384 2.111 0.000) 2.524 6.437 ( 1.663 -1.392 0.000) 2.168 6.437 ( 1.663 1.392 0.000) 2.168 6.578 ( 1.031 -6.373 0.000) 6.456 6.578 ( 1.031 6.373 0.000) 6.456 6.881 ( 4.718 -0.689 0.000) 4.768 6.881 ( 4.718 0.689 0.000) 4.768 7.198 ( 3.053 -0.639 0.000) 3.119 7.198 ( 3.053 0.639 0.000) 3.119 7.271 ( 1.284 -1.206 0.000) 1.762 7.271 ( 1.284 1.206 0.000) 1.762 7.357 ( -5.478 -1.458 0.000) 5.668 7.357 ( -5.478 1.458 0.000) 5.668 10.032 ( -0.407 -2.588 0.000) 2.620 10.032 ( -0.407 2.588 0.000) 2.620 10.116 ( 0.055 -1.890 0.000) 1.891 10.116 ( 0.055 1.890 0.000) 1.891 10.210 ( 1.747 -1.199 0.000) 2.119 10.210 ( 1.747 1.199 0.000) 2.119 10.279 ( -4.373 -3.250 0.000) 5.449 10.279 ( -4.373 3.250 0.000) 5.449 10.338 ( 3.511 -0.676 0.000) 3.575 10.338 ( 3.511 0.676 0.000) 3.575 10.408 ( -0.310 -0.328 0.000) 0.451 10.408 ( -0.310 0.328 0.000) 0.451 10.431 ( 0.065 -1.626 0.000) 1.627 10.431 ( 0.065 1.626 0.000) 1.627 10.635 ( 6.854 -2.426 0.000) 7.270 10.635 ( 6.854 2.426 0.000) 7.270 10.691 ( -2.522 -3.560 0.000) 4.362 10.691 ( -2.522 3.560 0.000) 4.362 10.928 ( -0.754 -5.375 0.000) 5.427 10.928 ( -0.754 5.375 0.000) 5.427 11.023 ( 0.313 -1.144 0.000) 1.186 11.023 ( 0.313 1.144 0.000) 1.186 11.039 ( 0.604 -2.009 0.000) 2.098 11.039 ( 0.604 2.009 0.000) 2.098 11.336 ( -2.358 -7.627 0.000) 7.983 11.336 ( -2.358 7.627 0.000) 7.983 11.405 ( 3.657 -1.624 0.000) 4.002 11.405 ( 3.657 1.624 0.000) 4.002 11.559 ( -4.373 -1.576 0.000) 4.649 11.559 ( -4.373 1.576 0.000) 4.649 11.708 ( -2.026 -4.615 0.000) 5.040 11.708 ( -2.026 4.615 0.000) 5.040 11.915 ( -1.332 -1.661 0.000) 2.129 11.915 ( -1.332 1.661 0.000) 2.129 11.995 ( -0.942 -2.881 0.000) 3.031 11.995 ( -0.942 2.881 0.000) 3.031 12.270 ( 6.784 -2.594 0.000) 7.263 12.270 ( 6.784 2.594 0.000) 7.263 12.513 ( -0.780 -2.650 0.000) 2.762 12.513 ( -0.780 2.650 0.000) 2.762 20.179 ( -1.039 -4.707 0.000) 4.820 20.179 ( -1.039 4.707 0.000) 4.820 20.231 ( -1.436 -2.124 0.000) 2.564 20.231 ( -1.436 2.124 0.000) 2.564 20.363 ( 3.677 -2.462 0.000) 4.426 20.363 ( 3.677 2.462 0.000) 4.426 20.546 ( -2.912 -9.428 0.000) 9.867 20.546 ( -2.912 9.428 0.000) 9.867 20.694 ( 4.102 -4.020 0.000) 5.744 20.694 ( 4.102 4.020 0.000) 5.744 20.846 ( -0.115 -6.641 0.000) 6.642 20.846 ( -0.115 6.641 0.000) 6.642 20.961 ( 0.789 -2.693 0.000) 2.806 20.961 ( 0.789 2.693 0.000) 2.806 21.051 ( -1.730 -3.830 0.000) 4.202 21.051 ( -1.730 3.830 0.000) 4.202 21.668 ( -1.933 -11.096 0.000) 11.263 21.668 ( -1.933 11.096 0.000) 11.263 21.816 ( -7.968 -6.646 0.000) 10.375 21.816 ( -7.968 6.646 0.000) 10.375 22.309 ( 6.785 -12.099 0.000) 13.871 22.309 ( 6.785 12.099 0.000) 13.871 22.715 ( -2.509 -6.561 0.000) 7.025 22.715 ( -2.509 6.561 0.000) 7.025 25.195 ( -0.634 -0.907 0.000) 1.106 25.195 ( -0.634 0.907 0.000) 1.106 25.198 ( -0.537 -0.927 0.000) 1.071 25.198 ( -0.537 0.927 0.000) 1.071 25.252 ( 1.227 -1.820 0.000) 2.195 25.252 ( 1.227 1.820 0.000) 2.195 25.297 ( 0.095 -2.962 0.000) 2.964 25.297 ( 0.095 2.962 0.000) 2.964 ======================= Grid point 14 (9/27) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 12.437 -4.354 0.000) 13.177 0.999 ( 12.437 4.354 0.000) 13.177 1.151 ( 4.020 -2.871 0.000) 4.940 1.151 ( 4.020 2.871 0.000) 4.940 1.295 ( 0.211 -8.681 0.000) 8.684 1.295 ( 0.211 8.681 0.000) 8.684 1.354 ( 0.555 -5.719 0.000) 5.746 1.354 ( 0.555 5.719 0.000) 5.746 1.521 ( -3.557 -5.690 0.000) 6.710 1.521 ( -3.557 5.690 0.000) 6.710 1.564 ( -7.212 -6.331 0.000) 9.597 1.564 ( -7.212 6.331 0.000) 9.597 1.677 ( 2.793 -7.016 0.000) 7.551 1.677 ( 2.793 7.016 0.000) 7.551 1.711 ( -0.656 -2.152 0.000) 2.250 1.711 ( -0.656 2.152 0.000) 2.250 1.909 ( 0.712 -2.018 0.000) 2.140 1.909 ( 0.712 2.018 0.000) 2.140 1.936 ( -1.743 -5.080 0.000) 5.371 1.936 ( -1.743 5.080 0.000) 5.371 2.106 ( 3.278 -2.350 0.000) 4.033 2.106 ( 3.278 2.350 0.000) 4.033 2.124 ( 2.329 -2.721 0.000) 3.581 2.124 ( 2.329 2.721 0.000) 3.581 2.224 ( 1.984 -1.799 0.000) 2.678 2.224 ( 1.984 1.799 0.000) 2.678 2.242 ( -1.440 -2.639 0.000) 3.007 2.242 ( -1.440 2.639 0.000) 3.007 2.416 ( 14.755 -4.150 0.000) 15.328 2.416 ( 14.755 4.150 0.000) 15.328 2.474 ( 3.548 -2.699 0.000) 4.458 2.474 ( 3.548 2.699 0.000) 4.458 2.568 ( -0.340 -2.545 0.000) 2.567 2.568 ( -0.340 2.545 0.000) 2.567 2.674 ( -6.563 -2.262 0.000) 6.942 2.674 ( -6.563 2.262 0.000) 6.942 2.719 ( -4.253 -5.339 0.000) 6.826 2.719 ( -4.253 5.339 0.000) 6.826 2.743 ( -4.185 -4.520 0.000) 6.160 2.743 ( -4.185 4.520 0.000) 6.160 2.875 ( 2.325 -3.075 0.000) 3.855 2.875 ( 2.325 3.075 0.000) 3.855 2.915 ( 0.050 -3.005 0.000) 3.006 2.915 ( 0.050 3.005 0.000) 3.006 2.969 ( 8.700 -3.670 0.000) 9.443 2.969 ( 8.700 3.670 0.000) 9.443 3.023 ( 4.041 -5.821 0.000) 7.086 3.023 ( 4.041 5.821 0.000) 7.086 3.091 ( 5.008 -2.284 0.000) 5.504 3.091 ( 5.008 2.284 0.000) 5.504 3.108 ( -3.882 -4.206 0.000) 5.723 3.108 ( -3.882 4.206 0.000) 5.723 3.143 ( -3.731 -4.378 0.000) 5.752 3.143 ( -3.731 4.378 0.000) 5.752 3.207 ( -5.447 -2.658 0.000) 6.061 3.207 ( -5.447 2.658 0.000) 6.061 3.210 ( -4.824 -2.149 0.000) 5.281 3.210 ( -4.824 2.149 0.000) 5.281 3.323 ( -11.737 -4.978 0.000) 12.749 3.323 ( -11.737 4.978 0.000) 12.749 3.390 ( 0.093 -4.942 0.000) 4.943 3.390 ( 0.093 4.942 0.000) 4.943 3.410 ( -1.668 -3.182 0.000) 3.593 3.410 ( -1.668 3.182 0.000) 3.593 3.489 ( -1.396 -3.107 0.000) 3.406 3.489 ( -1.396 3.107 0.000) 3.406 3.502 ( -4.800 -4.338 0.000) 6.470 3.502 ( -4.800 4.338 0.000) 6.470 3.828 ( 3.372 -1.415 0.000) 3.657 3.828 ( 3.372 1.415 0.000) 3.657 3.896 ( -3.248 -1.614 0.000) 3.627 3.896 ( -3.248 1.614 0.000) 3.627 4.325 ( 3.342 -1.671 0.000) 3.737 4.325 ( 3.342 1.671 0.000) 3.737 4.387 ( -1.700 -2.152 0.000) 2.743 4.387 ( -1.700 2.152 0.000) 2.743 4.489 ( 2.973 -2.962 0.000) 4.197 4.489 ( 2.973 2.962 0.000) 4.197 4.549 ( -1.160 -4.982 0.000) 5.116 4.549 ( -1.160 4.982 0.000) 5.116 4.877 ( 1.385 -3.374 0.000) 3.647 4.877 ( 1.385 3.374 0.000) 3.647 4.922 ( -2.398 -3.075 0.000) 3.899 4.922 ( -2.398 3.075 0.000) 3.899 5.012 ( 1.104 -2.592 0.000) 2.818 5.012 ( 1.104 2.592 0.000) 2.818 5.035 ( -0.760 -1.486 0.000) 1.669 5.035 ( -0.760 1.486 0.000) 1.669 5.230 ( 3.543 -3.369 0.000) 4.889 5.230 ( 3.543 3.369 0.000) 4.889 5.251 ( 0.464 -2.312 0.000) 2.358 5.251 ( 0.464 2.312 0.000) 2.358 5.284 ( 4.797 -5.127 0.000) 7.021 5.284 ( 4.797 5.127 0.000) 7.021 5.418 ( -7.648 -3.787 0.000) 8.534 5.418 ( -7.648 3.787 0.000) 8.534 5.918 ( 0.787 -0.797 0.000) 1.120 5.918 ( 0.787 0.797 0.000) 1.120 5.927 ( 0.412 -0.371 0.000) 0.554 5.927 ( 0.412 0.371 0.000) 0.554 6.043 ( 2.557 -1.494 0.000) 2.961 6.043 ( 2.557 1.494 0.000) 2.961 6.100 ( -2.427 -2.690 0.000) 3.623 6.100 ( -2.427 2.690 0.000) 3.623 6.377 ( 1.620 -5.123 0.000) 5.373 6.377 ( 1.620 5.123 0.000) 5.373 6.403 ( -1.421 -3.074 0.000) 3.387 6.403 ( -1.421 3.074 0.000) 3.387 6.503 ( 4.725 -2.705 0.000) 5.444 6.503 ( 4.725 2.705 0.000) 5.444 6.575 ( -1.929 -5.939 0.000) 6.245 6.575 ( -1.929 5.939 0.000) 6.245 7.019 ( 9.020 -2.360 0.000) 9.323 7.019 ( 9.020 2.360 0.000) 9.323 7.203 ( -9.057 -2.037 0.000) 9.283 7.203 ( -9.057 2.037 0.000) 9.283 7.259 ( 2.702 -0.295 0.000) 2.718 7.259 ( 2.702 0.295 0.000) 2.718 7.291 ( -0.484 -1.132 0.000) 1.231 7.291 ( -0.484 1.132 0.000) 1.231 10.045 ( 2.048 -3.305 0.000) 3.888 10.045 ( 2.048 3.305 0.000) 3.888 10.099 ( -2.444 -2.916 0.000) 3.805 10.099 ( -2.444 2.916 0.000) 3.805 10.211 ( -1.382 -0.946 0.000) 1.675 10.211 ( -1.382 0.946 0.000) 1.675 10.216 ( -0.838 -1.527 0.000) 1.742 10.216 ( -0.838 1.527 0.000) 1.742 10.385 ( 1.977 -4.114 0.000) 4.564 10.385 ( 1.977 4.114 0.000) 4.564 10.420 ( -1.305 -3.353 0.000) 3.598 10.420 ( -1.305 3.353 0.000) 3.598 10.490 ( 6.815 -1.735 0.000) 7.032 10.490 ( 6.815 1.735 0.000) 7.032 10.613 ( -5.394 -0.750 0.000) 5.446 10.613 ( -5.394 0.750 0.000) 5.446 10.773 ( 6.967 -5.219 0.000) 8.705 10.773 ( 6.967 5.219 0.000) 8.705 10.885 ( -4.031 -8.331 0.000) 9.255 10.885 ( -4.031 8.331 0.000) 9.255 11.041 ( 1.497 -2.708 0.000) 3.094 11.041 ( 1.497 2.708 0.000) 3.094 11.060 ( 0.429 -3.615 0.000) 3.641 11.060 ( 0.429 3.615 0.000) 3.641 11.305 ( 0.810 -4.407 0.000) 4.481 11.305 ( 0.810 4.407 0.000) 4.481 11.384 ( -5.628 -1.009 0.000) 5.718 11.384 ( -5.628 1.009 0.000) 5.718 11.553 ( 4.065 -7.444 0.000) 8.482 11.553 ( 4.065 7.444 0.000) 8.482 11.641 ( -4.440 -7.174 0.000) 8.437 11.641 ( -4.440 7.174 0.000) 8.437 11.921 ( 1.694 -2.125 0.000) 2.717 11.921 ( 1.694 2.125 0.000) 2.717 11.963 ( -2.187 -2.121 0.000) 3.047 11.963 ( -2.187 2.121 0.000) 3.047 12.399 ( 5.810 -2.213 0.000) 6.217 12.399 ( 5.810 2.213 0.000) 6.217 12.482 ( -2.711 -2.098 0.000) 3.428 12.482 ( -2.711 2.098 0.000) 3.428 20.172 ( 0.479 -2.174 0.000) 2.226 20.172 ( 0.479 2.174 0.000) 2.226 20.196 ( -1.853 -0.894 0.000) 2.057 20.196 ( -1.853 0.894 0.000) 2.057 20.426 ( 2.844 -2.495 0.000) 3.783 20.426 ( 2.844 2.495 0.000) 3.783 20.483 ( -3.198 -5.413 0.000) 6.287 20.483 ( -3.198 5.413 0.000) 6.287 20.790 ( 4.769 -7.139 0.000) 8.585 20.790 ( 4.769 7.139 0.000) 8.585 20.845 ( -0.745 -7.758 0.000) 7.794 20.845 ( -0.745 7.758 0.000) 7.794 20.975 ( 0.876 -1.141 0.000) 1.439 20.975 ( 0.876 1.141 0.000) 1.439 21.008 ( -2.364 -3.254 0.000) 4.022 21.008 ( -2.364 3.254 0.000) 4.022 21.638 ( -0.334 -14.011 0.000) 14.015 21.638 ( -0.334 14.011 0.000) 14.015 21.680 ( -4.923 -12.368 0.000) 13.312 21.680 ( -4.923 12.368 0.000) 13.312 22.468 ( 8.777 -9.822 0.000) 13.172 22.468 ( 8.777 9.822 0.000) 13.172 22.624 ( -6.719 -8.076 0.000) 10.506 22.624 ( -6.719 8.076 0.000) 10.506 25.186 ( -0.178 -0.575 0.000) 0.602 25.186 ( -0.178 0.575 0.000) 0.602 25.188 ( -0.354 -0.731 0.000) 0.812 25.188 ( -0.354 0.731 0.000) 0.812 25.276 ( 1.140 -1.978 0.000) 2.283 25.276 ( 1.140 1.978 0.000) 2.283 25.293 ( -0.558 -2.358 0.000) 2.423 25.293 ( -0.558 2.358 0.000) 2.423 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 0.000 0.000 13.730) 13.730 0.409 ( 0.000 0.000 21.899) 21.899 0.816 ( 0.000 0.000 42.143) 42.143 1.044 ( 0.000 0.000 9.128) 9.128 1.133 ( 0.000 0.000 -13.064) 13.064 1.277 ( 0.000 0.000 0.344) 0.344 1.344 ( 0.000 0.000 4.488) 4.488 1.420 ( 0.000 0.000 3.342) 3.342 1.462 ( 0.000 0.000 -8.260) 8.260 1.469 ( 0.000 0.000 2.917) 2.917 1.492 ( 0.000 0.000 -3.904) 3.904 1.629 ( 0.000 0.000 2.356) 2.356 1.651 ( 0.000 0.000 -5.301) 5.301 1.710 ( 0.000 0.000 -9.030) 9.030 1.774 ( 0.000 0.000 -6.865) 6.865 1.835 ( 0.000 0.000 -3.495) 3.495 1.836 ( 0.000 0.000 -0.078) 0.078 1.874 ( 0.000 0.000 2.250) 2.250 1.921 ( 0.000 0.000 -0.581) 0.581 1.961 ( 0.000 0.000 -6.868) 6.868 1.992 ( 0.000 0.000 -5.683) 5.683 2.090 ( 0.000 0.000 -0.890) 0.890 2.112 ( 0.000 0.000 4.695) 4.695 2.137 ( 0.000 0.000 6.823) 6.823 2.174 ( 0.000 0.000 0.987) 0.987 2.250 ( 0.000 0.000 5.547) 5.547 2.323 ( 0.000 0.000 0.465) 0.465 2.336 ( 0.000 0.000 2.304) 2.304 2.346 ( 0.000 0.000 -0.602) 0.602 2.372 ( 0.000 0.000 8.237) 8.237 2.395 ( 0.000 0.000 0.089) 0.089 2.445 ( 0.000 0.000 0.730) 0.730 2.492 ( 0.000 0.000 -2.329) 2.329 2.510 ( 0.000 0.000 -1.377) 1.377 2.538 ( 0.000 0.000 2.357) 2.357 2.590 ( 0.000 0.000 -0.561) 0.561 2.602 ( 0.000 0.000 -0.632) 0.632 2.676 ( 0.000 0.000 -1.714) 1.714 2.701 ( 0.000 0.000 -0.671) 0.671 2.764 ( 0.000 0.000 6.575) 6.575 2.786 ( 0.000 0.000 -2.506) 2.506 2.807 ( 0.000 0.000 4.439) 4.439 2.854 ( 0.000 0.000 -1.015) 1.015 2.888 ( 0.000 0.000 5.586) 5.586 2.971 ( 0.000 0.000 1.719) 1.719 2.988 ( 0.000 0.000 1.339) 1.339 3.052 ( 0.000 0.000 -0.546) 0.546 3.084 ( 0.000 0.000 -0.763) 0.763 3.120 ( 0.000 0.000 0.350) 0.350 3.124 ( 0.000 0.000 -4.081) 4.081 3.141 ( 0.000 0.000 -6.380) 6.380 3.176 ( 0.000 0.000 3.656) 3.656 3.177 ( 0.000 0.000 -1.798) 1.798 3.197 ( 0.000 0.000 -3.242) 3.242 3.221 ( 0.000 0.000 -2.516) 2.516 3.273 ( 0.000 0.000 -2.783) 2.783 3.320 ( 0.000 0.000 -1.514) 1.514 3.337 ( 0.000 0.000 -2.017) 2.017 3.379 ( 0.000 0.000 -6.863) 6.863 3.449 ( 0.000 0.000 -0.622) 0.622 3.509 ( 0.000 0.000 -2.765) 2.765 3.513 ( 0.000 0.000 -0.744) 0.744 3.526 ( 0.000 0.000 -2.263) 2.263 3.547 ( 0.000 0.000 -1.233) 1.233 3.647 ( 0.000 0.000 1.301) 1.301 3.677 ( 0.000 0.000 0.399) 0.399 3.705 ( 0.000 0.000 -4.982) 4.982 3.733 ( 0.000 0.000 -0.978) 0.978 3.947 ( 0.000 0.000 -2.009) 2.009 3.977 ( 0.000 0.000 -3.018) 3.018 4.004 ( 0.000 0.000 -2.215) 2.215 4.021 ( 0.000 0.000 1.508) 1.508 4.225 ( 0.000 0.000 3.634) 3.634 4.254 ( 0.000 0.000 3.562) 3.562 4.284 ( 0.000 0.000 1.990) 1.990 4.329 ( 0.000 0.000 1.322) 1.322 4.447 ( 0.000 0.000 1.727) 1.727 4.480 ( 0.000 0.000 0.646) 0.646 4.523 ( 0.000 0.000 0.254) 0.254 4.590 ( 0.000 0.000 -0.088) 0.088 4.761 ( 0.000 0.000 -0.045) 0.045 4.840 ( 0.000 0.000 -2.952) 2.952 4.862 ( 0.000 0.000 -3.320) 3.320 4.866 ( 0.000 0.000 -3.854) 3.854 4.962 ( 0.000 0.000 -1.010) 1.010 5.008 ( 0.000 0.000 -2.355) 2.355 5.054 ( 0.000 0.000 3.541) 3.541 5.061 ( 0.000 0.000 1.112) 1.112 5.107 ( 0.000 0.000 4.679) 4.679 5.129 ( 0.000 0.000 1.464) 1.464 5.179 ( 0.000 0.000 0.773) 0.773 5.195 ( 0.000 0.000 -0.798) 0.798 5.214 ( 0.000 0.000 7.099) 7.099 5.242 ( 0.000 0.000 2.897) 2.897 5.439 ( 0.000 0.000 -5.944) 5.944 5.465 ( 0.000 0.000 -1.496) 1.496 5.795 ( 0.000 0.000 1.612) 1.612 5.869 ( 0.000 0.000 -2.163) 2.163 5.874 ( 0.000 0.000 -1.369) 1.369 5.890 ( 0.000 0.000 -0.049) 0.049 6.031 ( 0.000 0.000 4.256) 4.256 6.041 ( 0.000 0.000 1.482) 1.482 6.073 ( 0.000 0.000 1.998) 1.998 6.279 ( 0.000 0.000 -2.924) 2.924 6.373 ( 0.000 0.000 0.416) 0.416 6.373 ( 0.000 0.000 1.223) 1.223 6.384 ( 0.000 0.000 -1.319) 1.319 6.438 ( 0.000 0.000 -1.000) 1.000 6.481 ( 0.000 0.000 4.697) 4.697 6.499 ( 0.000 0.000 -3.255) 3.255 6.516 ( 0.000 0.000 0.962) 0.962 6.739 ( 0.000 0.000 -0.318) 0.318 6.897 ( 0.000 0.000 -1.980) 1.980 6.922 ( 0.000 0.000 -2.012) 2.012 7.065 ( 0.000 0.000 -5.426) 5.426 7.095 ( 0.000 0.000 -5.788) 5.788 7.283 ( 0.000 0.000 3.829) 3.829 7.300 ( 0.000 0.000 3.123) 3.123 7.384 ( 0.000 0.000 0.178) 0.178 7.425 ( 0.000 0.000 -1.403) 1.403 10.020 ( 0.000 0.000 0.587) 0.587 10.119 ( 0.000 0.000 3.110) 3.110 10.124 ( 0.000 0.000 -0.805) 0.805 10.130 ( 0.000 0.000 -0.221) 0.221 10.202 ( 0.000 0.000 -1.716) 1.716 10.208 ( 0.000 0.000 -3.138) 3.138 10.238 ( 0.000 0.000 3.420) 3.420 10.251 ( 0.000 0.000 5.362) 5.362 10.323 ( 0.000 0.000 -1.897) 1.897 10.324 ( 0.000 0.000 0.240) 0.240 10.396 ( 0.000 0.000 -1.016) 1.016 10.400 ( 0.000 0.000 -5.328) 5.328 10.461 ( 0.000 0.000 -2.206) 2.206 10.517 ( 0.000 0.000 3.159) 3.159 10.570 ( 0.000 0.000 -1.370) 1.370 10.594 ( 0.000 0.000 5.573) 5.573 10.629 ( 0.000 0.000 8.600) 8.600 10.682 ( 0.000 0.000 -13.823) 13.823 10.831 ( 0.000 0.000 2.764) 2.764 10.854 ( 0.000 0.000 -3.080) 3.080 10.923 ( 0.000 0.000 -3.564) 3.564 10.963 ( 0.000 0.000 6.785) 6.785 11.078 ( 0.000 0.000 4.678) 4.678 11.209 ( 0.000 0.000 2.830) 2.830 11.221 ( 0.000 0.000 0.594) 0.594 11.287 ( 0.000 0.000 1.150) 1.150 11.367 ( 0.000 0.000 9.461) 9.461 11.391 ( 0.000 0.000 4.839) 4.839 11.420 ( 0.000 0.000 -1.961) 1.961 11.442 ( 0.000 0.000 -1.521) 1.521 11.769 ( 0.000 0.000 -9.710) 9.710 11.849 ( 0.000 0.000 -1.704) 1.704 11.968 ( 0.000 0.000 -0.071) 0.071 12.072 ( 0.000 0.000 -3.006) 3.006 12.118 ( 0.000 0.000 0.136) 0.136 12.241 ( 0.000 0.000 2.423) 2.423 12.275 ( 0.000 0.000 6.202) 6.202 12.362 ( 0.000 0.000 -3.014) 3.014 12.410 ( 0.000 0.000 -1.061) 1.061 12.556 ( 0.000 0.000 -2.279) 2.279 20.023 ( 0.000 0.000 -0.595) 0.595 20.053 ( 0.000 0.000 -1.006) 1.006 20.205 ( 0.000 0.000 0.338) 0.338 20.288 ( 0.000 0.000 1.190) 1.190 20.403 ( 0.000 0.000 0.957) 0.957 20.425 ( 0.000 0.000 0.628) 0.628 20.548 ( 0.000 0.000 4.066) 4.066 20.640 ( 0.000 0.000 0.889) 0.889 20.725 ( 0.000 0.000 -3.895) 3.895 20.725 ( 0.000 0.000 8.779) 8.779 20.736 ( 0.000 0.000 -9.063) 9.063 20.877 ( 0.000 0.000 1.893) 1.893 20.970 ( 0.000 0.000 8.539) 8.539 21.049 ( 0.000 0.000 0.118) 0.118 21.088 ( 0.000 0.000 -5.039) 5.039 21.135 ( 0.000 0.000 0.513) 0.513 21.174 ( 0.000 0.000 5.741) 5.741 21.732 ( 0.000 0.000 -13.964) 13.964 21.986 ( 0.000 0.000 0.532) 0.532 22.097 ( 0.000 0.000 -2.115) 2.115 22.279 ( 0.000 0.000 9.652) 9.652 22.522 ( 0.000 0.000 -1.999) 1.999 22.546 ( 0.000 0.000 -3.043) 3.043 22.849 ( 0.000 0.000 -7.021) 7.021 25.141 ( 0.000 0.000 -0.131) 0.131 25.153 ( 0.000 0.000 -0.612) 0.612 25.191 ( 0.000 0.000 1.111) 1.111 25.216 ( 0.000 0.000 0.366) 0.366 25.227 ( 0.000 0.000 1.036) 1.036 25.272 ( 0.000 0.000 -0.893) 0.893 25.349 ( 0.000 0.000 1.090) 1.090 25.371 ( 0.000 0.000 1.317) 1.317 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 14.015 0.000 7.523) 15.906 0.613 ( 16.118 0.000 14.775) 21.865 1.050 ( 16.924 0.000 22.945) 28.511 1.082 ( 2.201 0.000 7.309) 7.633 1.223 ( 8.883 0.000 -7.381) 11.549 1.241 ( -2.646 0.000 0.791) 2.762 1.348 ( 0.088 0.000 5.416) 5.416 1.463 ( -0.575 0.000 -2.674) 2.735 1.491 ( 5.042 0.000 2.573) 5.661 1.507 ( 0.588 0.000 1.395) 1.513 1.528 ( -0.747 0.000 -3.209) 3.295 1.554 ( 1.857 0.000 -1.420) 2.338 1.663 ( -6.544 0.000 -7.998) 10.334 1.683 ( 2.306 0.000 -4.951) 5.462 1.803 ( 1.200 0.000 -6.735) 6.841 1.826 ( 2.247 0.000 -1.188) 2.542 1.838 ( -2.084 0.000 -5.855) 6.215 1.877 ( -0.073 0.000 -4.859) 4.859 1.903 ( 0.180 0.000 1.323) 1.335 1.906 ( -7.068 0.000 4.787) 8.536 2.003 ( 3.517 0.000 -5.925) 6.890 2.062 ( -2.658 0.000 -0.712) 2.752 2.064 ( -0.642 0.000 -1.126) 1.296 2.152 ( 1.034 0.000 5.652) 5.746 2.171 ( 3.937 0.000 3.587) 5.327 2.226 ( -1.178 0.000 4.023) 4.192 2.276 ( -2.940 0.000 5.129) 5.912 2.376 ( 0.381 0.000 2.707) 2.734 2.378 ( 0.868 0.000 1.542) 1.770 2.393 ( 0.380 0.000 3.284) 3.306 2.432 ( 4.847 0.000 -0.180) 4.851 2.490 ( 2.018 0.000 4.119) 4.587 2.503 ( 5.046 0.000 4.057) 6.475 2.517 ( 3.935 0.000 -2.318) 4.567 2.592 ( 0.802 0.000 3.446) 3.538 2.652 ( 6.874 0.000 -4.771) 8.368 2.653 ( 0.348 0.000 -4.772) 4.784 2.720 ( -1.470 0.000 -1.146) 1.864 2.723 ( 1.457 0.000 0.042) 1.457 2.753 ( 6.109 0.000 -2.236) 6.506 2.822 ( 1.249 0.000 3.991) 4.182 2.879 ( 6.619 0.000 3.356) 7.421 2.880 ( -0.731 0.000 1.994) 2.124 2.905 ( 3.110 0.000 3.459) 4.652 2.914 ( -1.119 0.000 0.146) 1.129 3.006 ( -1.607 0.000 -4.165) 4.465 3.007 ( -7.276 0.000 1.074) 7.354 3.011 ( -3.822 0.000 3.542) 5.211 3.107 ( 1.140 0.000 0.674) 1.324 3.130 ( -3.016 0.000 -4.628) 5.524 3.151 ( 1.722 0.000 -0.791) 1.895 3.174 ( 1.085 0.000 0.512) 1.200 3.187 ( -1.691 0.000 -5.140) 5.411 3.208 ( -1.718 0.000 -2.268) 2.845 3.211 ( 1.710 0.000 -1.264) 2.127 3.251 ( 0.047 0.000 -1.461) 1.462 3.278 ( -4.485 0.000 -2.060) 4.935 3.282 ( -1.079 0.000 -1.887) 2.173 3.385 ( -0.483 0.000 -5.816) 5.836 3.430 ( -3.544 0.000 -2.686) 4.447 3.453 ( -8.663 0.000 -1.800) 8.848 3.474 ( -4.343 0.000 -0.306) 4.354 3.484 ( -6.554 0.000 -3.249) 7.315 3.504 ( -1.709 0.000 -1.865) 2.529 3.551 ( -8.220 0.000 0.811) 8.260 3.593 ( 0.530 0.000 1.432) 1.526 3.672 ( 0.259 0.000 -2.059) 2.075 3.696 ( -0.013 0.000 -5.448) 5.448 3.745 ( -18.791 0.000 3.148) 19.053 3.851 ( -7.814 0.000 -1.942) 8.051 3.946 ( -5.134 0.000 -5.528) 7.544 3.996 ( -6.260 0.000 -0.520) 6.282 4.219 ( -0.324 0.000 0.563) 0.649 4.242 ( 2.819 0.000 0.192) 2.825 4.405 ( 0.354 0.000 -0.219) 0.416 4.410 ( 4.674 0.000 -3.013) 5.561 4.449 ( -2.289 0.000 0.555) 2.355 4.453 ( 4.590 0.000 1.723) 4.902 4.578 ( -3.182 0.000 -0.497) 3.221 4.620 ( 5.978 0.000 -1.066) 6.073 4.805 ( 3.207 0.000 1.560) 3.566 4.865 ( 2.661 0.000 -1.638) 3.125 4.898 ( 3.721 0.000 -2.666) 4.578 4.943 ( 5.047 0.000 -1.678) 5.319 4.961 ( -4.111 0.000 3.707) 5.535 4.967 ( 0.692 0.000 -0.531) 0.872 5.038 ( -1.167 0.000 1.571) 1.957 5.043 ( -1.839 0.000 3.193) 3.685 5.113 ( -1.183 0.000 1.845) 2.191 5.126 ( 1.699 0.000 -0.680) 1.830 5.172 ( -2.131 0.000 -0.036) 2.132 5.221 ( 0.802 0.000 6.334) 6.385 5.222 ( 7.981 0.000 0.667) 8.009 5.255 ( 0.624 0.000 3.570) 3.624 5.413 ( -1.712 0.000 -2.911) 3.377 5.542 ( 1.480 0.000 -4.959) 5.175 5.819 ( 2.291 0.000 1.594) 2.791 5.871 ( 0.750 0.000 -1.650) 1.812 5.915 ( 3.511 0.000 -1.008) 3.652 5.922 ( 2.896 0.000 0.225) 2.904 6.016 ( -2.178 0.000 2.226) 3.114 6.027 ( -0.834 0.000 5.064) 5.132 6.085 ( 0.487 0.000 1.345) 1.430 6.255 ( -4.631 0.000 2.396) 5.214 6.332 ( -2.634 0.000 3.880) 4.689 6.389 ( 1.919 0.000 -0.130) 1.923 6.426 ( 3.976 0.000 -1.954) 4.431 6.427 ( 2.875 0.000 -2.196) 3.618 6.473 ( -0.045 0.000 3.229) 3.229 6.489 ( -1.201 0.000 -1.008) 1.568 6.529 ( 1.181 0.000 0.301) 1.219 6.758 ( -2.813 0.000 -6.076) 6.695 6.895 ( 0.799 0.000 -0.327) 0.863 6.924 ( 6.959 0.000 2.073) 7.261 7.134 ( 4.916 0.000 -5.459) 7.347 7.137 ( 3.545 0.000 -4.501) 5.730 7.276 ( -0.868 0.000 2.308) 2.466 7.323 ( -5.942 0.000 1.407) 6.106 7.330 ( 0.598 0.000 -1.177) 1.320 7.382 ( -4.271 0.000 -0.958) 4.377 10.007 ( -0.819 0.000 1.526) 1.732 10.087 ( -2.286 0.000 3.055) 3.816 10.130 ( 0.221 0.000 -0.891) 0.918 10.175 ( -0.712 0.000 -1.025) 1.248 10.177 ( 4.368 0.000 -1.527) 4.627 10.227 ( -1.563 0.000 0.622) 1.682 10.234 ( -0.740 0.000 4.438) 4.499 10.272 ( 0.178 0.000 0.205) 0.272 10.292 ( 4.277 0.000 -2.939) 5.189 10.311 ( -4.835 0.000 -2.008) 5.236 10.366 ( 0.224 0.000 -1.352) 1.370 10.459 ( -1.736 0.000 3.002) 3.468 10.461 ( 2.613 0.000 -3.535) 4.396 10.510 ( 2.163 0.000 0.703) 2.274 10.576 ( -0.457 0.000 -5.813) 5.831 10.595 ( -1.203 0.000 6.667) 6.774 10.748 ( 6.424 0.000 -7.752) 10.068 10.752 ( -7.748 0.000 -3.745) 8.606 10.765 ( 6.886 0.000 1.019) 6.961 10.820 ( 1.196 0.000 -0.855) 1.470 10.984 ( 1.308 0.000 7.589) 7.701 10.986 ( 3.859 0.000 -2.933) 4.847 11.065 ( -0.853 0.000 3.225) 3.336 11.181 ( -0.137 0.000 0.895) 0.906 11.239 ( 2.654 0.000 3.781) 4.619 11.325 ( -3.495 0.000 3.344) 4.837 11.362 ( -1.822 0.000 5.793) 6.072 11.430 ( 9.704 0.000 -0.782) 9.736 11.448 ( 0.279 0.000 -0.954) 0.994 11.457 ( 1.918 0.000 2.083) 2.831 11.640 ( -9.401 0.000 -5.919) 11.109 11.856 ( -0.788 0.000 -3.776) 3.857 11.956 ( -0.035 0.000 1.472) 1.472 12.075 ( -8.378 0.000 9.083) 12.357 12.094 ( -0.781 0.000 -4.651) 4.716 12.101 ( -2.254 0.000 0.655) 2.347 12.311 ( 5.990 0.000 0.372) 6.002 12.395 ( -0.544 0.000 2.655) 2.710 12.439 ( 1.893 0.000 -0.197) 1.904 12.538 ( -1.773 0.000 -2.647) 3.185 20.050 ( 2.791 0.000 0.720) 2.882 20.095 ( 3.634 0.000 -0.000) 3.634 20.197 ( -0.553 0.000 1.986) 2.061 20.267 ( -2.204 0.000 2.828) 3.585 20.393 ( -0.219 0.000 -0.525) 0.569 20.440 ( 1.195 0.000 -0.636) 1.354 20.489 ( -2.430 0.000 6.936) 7.349 20.614 ( -2.215 0.000 -0.587) 2.291 20.704 ( -1.023 0.000 1.752) 2.029 20.746 ( 1.305 0.000 -1.293) 1.837 20.756 ( -0.156 0.000 1.429) 1.437 20.870 ( -0.282 0.000 -0.215) 0.354 20.925 ( -4.063 0.000 2.773) 4.919 21.021 ( -4.017 0.000 -2.288) 4.623 21.048 ( -1.914 0.000 1.386) 2.363 21.112 ( -5.983 0.000 5.479) 8.113 21.237 ( 8.878 0.000 -4.126) 9.789 21.773 ( 4.176 0.000 -12.571) 13.247 21.914 ( -12.794 0.000 8.160) 15.175 22.040 ( 3.362 0.000 -1.492) 3.678 22.259 ( -0.696 0.000 8.202) 8.231 22.504 ( -2.002 0.000 -0.772) 2.146 22.555 ( 4.015 0.000 -6.254) 7.432 22.867 ( -1.442 0.000 -7.027) 7.174 25.143 ( 0.280 0.000 0.051) 0.284 25.154 ( 0.089 0.000 -0.257) 0.273 25.183 ( -0.740 0.000 0.875) 1.146 25.200 ( -1.255 0.000 0.236) 1.277 25.234 ( 0.633 0.000 1.173) 1.333 25.290 ( 1.396 0.000 -0.555) 1.502 25.293 ( -2.715 0.000 3.491) 4.423 25.363 ( -0.760 0.000 0.795) 1.100 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 16.157 0.000 4.236) 16.703 0.957 ( 18.560 0.000 6.873) 19.792 0.995 ( -12.231 0.000 3.775) 12.800 1.241 ( 3.649 0.000 3.142) 4.815 1.270 ( -4.459 0.000 3.190) 5.482 1.326 ( -3.652 0.000 4.594) 5.869 1.343 ( 1.639 0.000 1.251) 2.062 1.380 ( 3.907 0.000 -2.450) 4.611 1.460 ( 1.466 0.000 -0.632) 1.597 1.514 ( -5.310 0.000 -3.658) 6.449 1.514 ( -2.363 0.000 -1.120) 2.614 1.567 ( -6.103 0.000 -2.448) 6.575 1.664 ( 4.802 0.000 0.021) 4.802 1.704 ( 0.330 0.000 -1.292) 1.334 1.761 ( 3.062 0.000 -2.536) 3.976 1.815 ( -2.444 0.000 -0.960) 2.626 1.863 ( -1.987 0.000 -0.916) 2.188 1.878 ( -1.572 0.000 -2.239) 2.736 1.910 ( 3.445 0.000 -4.866) 5.962 1.950 ( 3.152 0.000 -5.274) 6.144 2.035 ( 3.244 0.000 1.763) 3.692 2.088 ( 7.572 0.000 -1.531) 7.725 2.120 ( 0.530 0.000 2.002) 2.071 2.169 ( 1.309 0.000 -0.608) 1.444 2.200 ( -1.707 0.000 3.556) 3.944 2.254 ( -1.972 0.000 3.147) 3.714 2.279 ( 6.892 0.000 4.990) 8.509 2.408 ( 7.416 0.000 3.328) 8.129 2.439 ( 7.455 0.000 3.751) 8.345 2.461 ( 3.616 0.000 4.532) 5.798 2.467 ( -7.393 0.000 -2.209) 7.716 2.561 ( 2.993 0.000 3.279) 4.440 2.561 ( 4.943 0.000 3.943) 6.324 2.589 ( 2.635 0.000 -2.053) 3.341 2.630 ( 0.132 0.000 2.655) 2.658 2.642 ( 2.368 0.000 4.337) 4.941 2.692 ( -1.553 0.000 5.587) 5.799 2.701 ( -1.508 0.000 -3.298) 3.627 2.759 ( 2.326 0.000 -2.428) 3.363 2.759 ( -12.306 0.000 3.177) 12.710 2.817 ( -0.928 0.000 -0.759) 1.199 2.837 ( 2.910 0.000 0.946) 3.060 2.871 ( 1.445 0.000 2.679) 3.044 2.888 ( -2.398 0.000 1.995) 3.120 2.955 ( -0.475 0.000 1.606) 1.674 2.965 ( 1.845 0.000 -0.597) 1.940 3.032 ( -3.616 0.000 -1.511) 3.919 3.056 ( -4.713 0.000 -1.482) 4.940 3.061 ( -1.364 0.000 -3.412) 3.675 3.087 ( 8.490 0.000 -0.093) 8.490 3.117 ( 3.009 0.000 -3.037) 4.275 3.146 ( -12.713 0.000 -1.224) 12.772 3.167 ( 0.016 0.000 -2.477) 2.477 3.204 ( -0.808 0.000 -0.403) 0.903 3.220 ( -1.052 0.000 -1.923) 2.192 3.255 ( -1.085 0.000 -1.351) 1.733 3.261 ( -1.167 0.000 -4.217) 4.376 3.267 ( -0.621 0.000 -3.579) 3.633 3.312 ( -8.283 0.000 -1.596) 8.436 3.315 ( 4.312 0.000 -5.707) 7.153 3.342 ( -8.898 0.000 0.376) 8.906 3.349 ( 3.569 0.000 -0.147) 3.572 3.396 ( -3.419 0.000 -2.616) 4.305 3.452 ( -3.635 0.000 0.154) 3.638 3.457 ( -0.391 0.000 1.788) 1.830 3.499 ( -3.129 0.000 -1.822) 3.620 3.610 ( 1.425 0.000 -4.057) 4.300 3.686 ( -4.594 0.000 -3.204) 5.601 3.715 ( 3.669 0.000 -1.094) 3.829 3.772 ( 1.695 0.000 -2.455) 2.984 3.819 ( -6.896 0.000 -3.882) 7.913 3.849 ( -6.153 0.000 -3.789) 7.226 4.246 ( 2.939 0.000 -1.130) 3.149 4.305 ( 3.893 0.000 -2.258) 4.501 4.330 ( -5.267 0.000 -0.226) 5.272 4.391 ( -4.073 0.000 -1.481) 4.334 4.463 ( 1.692 0.000 -1.083) 2.009 4.503 ( -3.133 0.000 -1.117) 3.326 4.583 ( 6.097 0.000 -2.561) 6.613 4.662 ( -1.572 0.000 -4.188) 4.473 4.852 ( 1.584 0.000 4.413) 4.688 4.885 ( -2.458 0.000 5.894) 6.386 4.954 ( 3.820 0.000 1.040) 3.959 4.963 ( 2.517 0.000 0.341) 2.541 4.990 ( -0.292 0.000 2.104) 2.124 4.996 ( 0.135 0.000 0.175) 0.221 5.023 ( 3.046 0.000 -0.624) 3.109 5.040 ( 1.329 0.000 1.553) 2.044 5.078 ( -2.506 0.000 -0.882) 2.657 5.111 ( -4.104 0.000 0.583) 4.145 5.227 ( 6.903 0.000 -2.312) 7.280 5.241 ( 1.020 0.000 5.556) 5.649 5.256 ( -0.464 0.000 4.950) 4.971 5.337 ( -2.236 0.000 -2.075) 3.051 5.395 ( 4.782 0.000 0.940) 4.874 5.502 ( -4.559 0.000 -1.674) 4.856 5.878 ( 3.572 0.000 2.067) 4.127 5.908 ( 3.231 0.000 1.223) 3.455 5.942 ( -2.449 0.000 3.045) 3.908 5.977 ( -1.655 0.000 3.213) 3.614 6.001 ( 2.179 0.000 1.065) 2.425 6.018 ( 4.147 0.000 1.794) 4.519 6.064 ( -2.651 0.000 0.076) 2.652 6.129 ( -6.696 0.000 5.805) 8.862 6.348 ( 2.516 0.000 0.396) 2.547 6.408 ( -3.312 0.000 -0.807) 3.409 6.432 ( 1.949 0.000 0.003) 1.949 6.450 ( 0.063 0.000 0.916) 0.918 6.506 ( 2.399 0.000 -3.643) 4.362 6.541 ( -0.651 0.000 -2.692) 2.770 6.571 ( 6.731 0.000 -5.118) 8.456 6.686 ( -4.694 0.000 -8.790) 9.965 6.972 ( 7.439 0.000 2.925) 7.993 7.093 ( 9.102 0.000 1.899) 9.298 7.147 ( -8.697 0.000 2.111) 8.949 7.216 ( 2.173 0.000 -1.674) 2.743 7.226 ( 2.021 0.000 -3.045) 3.655 7.260 ( -1.679 0.000 0.827) 1.872 7.272 ( -4.819 0.000 -0.374) 4.834 7.311 ( -2.394 0.000 -2.204) 3.254 10.009 ( 1.282 0.000 3.035) 3.294 10.047 ( -2.136 0.000 3.142) 3.799 10.149 ( 1.943 0.000 -1.697) 2.580 10.171 ( 0.141 0.000 -0.294) 0.326 10.181 ( -0.195 0.000 2.530) 2.538 10.196 ( -1.009 0.000 -0.407) 1.088 10.222 ( -3.951 0.000 -0.151) 3.954 10.228 ( -4.053 0.000 -1.281) 4.250 10.349 ( 9.329 0.000 -3.956) 10.133 10.356 ( 1.837 0.000 1.734) 2.526 10.373 ( 0.535 0.000 -0.868) 1.020 10.479 ( 2.489 0.000 0.898) 2.646 10.495 ( -1.046 0.000 -4.896) 5.006 10.526 ( -1.789 0.000 3.944) 4.331 10.542 ( -1.983 0.000 -6.507) 6.802 10.592 ( -6.781 0.000 -1.728) 6.997 10.615 ( 4.900 0.000 2.788) 5.637 10.725 ( -5.168 0.000 3.168) 6.062 10.889 ( 6.955 0.000 -3.428) 7.753 10.944 ( 5.086 0.000 -0.805) 5.149 10.993 ( -3.073 0.000 0.038) 3.074 10.993 ( -1.041 0.000 3.865) 4.003 11.116 ( 6.091 0.000 -0.179) 6.094 11.237 ( -5.486 0.000 1.768) 5.764 11.246 ( 7.403 0.000 1.283) 7.513 11.289 ( 2.003 0.000 1.612) 2.571 11.327 ( -1.901 0.000 3.670) 4.133 11.441 ( -11.060 0.000 -3.321) 11.548 11.458 ( 1.018 0.000 1.863) 2.123 11.475 ( -0.193 0.000 3.914) 3.919 11.615 ( 9.068 0.000 -0.048) 9.068 11.778 ( -7.325 0.000 -0.743) 7.363 11.982 ( 2.517 0.000 2.427) 3.496 12.003 ( 1.562 0.000 2.362) 2.832 12.042 ( -3.378 0.000 2.015) 3.933 12.062 ( -3.143 0.000 -3.854) 4.973 12.408 ( 1.664 0.000 2.556) 3.050 12.422 ( 4.750 0.000 -2.183) 5.227 12.441 ( -1.238 0.000 0.542) 1.351 12.493 ( -2.832 0.000 -3.101) 4.199 20.123 ( 4.380 0.000 3.224) 5.438 20.153 ( 2.064 0.000 2.982) 3.626 20.186 ( -1.100 0.000 4.451) 4.585 20.206 ( -3.877 0.000 4.450) 5.902 20.439 ( 5.420 0.000 -3.560) 6.484 20.462 ( 0.994 0.000 -1.063) 1.455 20.473 ( -0.154 0.000 2.759) 2.763 20.552 ( -4.655 0.000 -2.147) 5.126 20.695 ( 0.518 0.000 1.716) 1.792 20.728 ( -2.318 0.000 2.630) 3.506 20.762 ( 1.029 0.000 0.372) 1.094 20.822 ( -5.357 0.000 -1.830) 5.661 20.892 ( 2.853 0.000 0.363) 2.876 20.977 ( 0.271 0.000 0.549) 0.612 20.981 ( -6.264 0.000 2.645) 6.800 21.008 ( -2.231 0.000 1.168) 2.518 21.442 ( 11.680 0.000 -0.932) 11.718 21.675 ( -12.098 0.000 4.407) 12.876 21.884 ( 6.846 0.000 -8.782) 11.135 22.015 ( -5.609 0.000 -4.528) 7.208 22.322 ( 6.270 0.000 4.295) 7.600 22.438 ( -4.904 0.000 1.388) 5.097 22.670 ( 6.782 0.000 -6.694) 9.529 22.793 ( -5.534 0.000 -6.190) 8.303 25.154 ( 0.851 0.000 0.352) 0.921 25.158 ( 0.378 0.000 0.404) 0.553 25.168 ( -0.667 0.000 0.752) 1.005 25.175 ( -1.262 0.000 0.398) 1.323 25.247 ( 0.685 0.000 1.299) 1.469 25.262 ( -0.935 0.000 2.045) 2.248 25.318 ( 1.421 0.000 -0.370) 1.468 25.343 ( -1.207 0.000 -0.019) 1.207 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 11.307 16.117) 19.688 0.711 ( 0.000 20.832 10.642) 23.392 0.903 ( 0.000 8.735 25.256) 26.724 1.030 ( 0.000 -2.194 11.987) 12.186 1.145 ( 0.000 0.423 0.318) 0.529 1.255 ( 0.000 -0.674 2.057) 2.164 1.346 ( 0.000 -0.836 4.159) 4.242 1.373 ( 0.000 -3.750 0.219) 3.756 1.386 ( 0.000 5.744 -1.034) 5.837 1.486 ( 0.000 1.203 -10.896) 10.962 1.600 ( 0.000 5.200 1.662) 5.460 1.629 ( 0.000 0.425 1.433) 1.495 1.687 ( 0.000 -0.382 -5.749) 5.761 1.748 ( 0.000 -4.165 -1.987) 4.614 1.758 ( 0.000 -0.717 -1.510) 1.671 1.794 ( 0.000 -1.221 -8.466) 8.554 1.798 ( 0.000 -0.471 -1.916) 1.973 1.911 ( 0.000 -1.972 -3.525) 4.039 1.914 ( 0.000 2.766 -1.215) 3.021 1.944 ( 0.000 0.083 -1.262) 1.264 1.954 ( 0.000 -0.623 -6.420) 6.450 2.033 ( 0.000 -5.167 -0.395) 5.182 2.137 ( 0.000 -0.668 2.115) 2.218 2.149 ( 0.000 2.436 5.598) 6.105 2.198 ( 0.000 1.733 1.319) 2.178 2.271 ( 0.000 -0.543 3.700) 3.739 2.319 ( 0.000 -4.226 7.792) 8.865 2.346 ( 0.000 -0.581 -0.840) 1.021 2.371 ( 0.000 3.752 3.197) 4.930 2.388 ( 0.000 -0.641 2.911) 2.981 2.390 ( 0.000 2.529 0.813) 2.656 2.440 ( 0.000 -1.858 0.629) 1.962 2.476 ( 0.000 -5.759 1.296) 5.903 2.507 ( 0.000 1.313 -0.342) 1.357 2.541 ( 0.000 0.531 -2.554) 2.608 2.553 ( 0.000 -1.227 3.315) 3.534 2.642 ( 0.000 -0.939 0.320) 0.992 2.649 ( 0.000 4.642 -1.286) 4.817 2.710 ( 0.000 0.779 -2.118) 2.257 2.726 ( 0.000 1.347 -2.253) 2.625 2.781 ( 0.000 -1.390 -0.704) 1.558 2.802 ( 0.000 1.092 0.368) 1.152 2.871 ( 0.000 2.393 2.873) 3.738 2.915 ( 0.000 -3.158 2.828) 4.239 2.941 ( 0.000 0.983 1.212) 1.561 2.960 ( 0.000 -0.916 2.518) 2.679 3.034 ( 0.000 -1.961 -3.847) 4.318 3.075 ( 0.000 -5.561 -8.849) 10.451 3.075 ( 0.000 -0.152 -2.061) 2.067 3.100 ( 0.000 -1.319 -2.227) 2.588 3.108 ( 0.000 -0.788 0.577) 0.977 3.145 ( 0.000 -2.517 -4.010) 4.734 3.197 ( 0.000 -0.472 -0.433) 0.640 3.225 ( 0.000 2.923 -0.682) 3.001 3.244 ( 0.000 2.574 -0.838) 2.707 3.304 ( 0.000 3.123 -1.777) 3.594 3.340 ( 0.000 -1.680 2.224) 2.787 3.359 ( 0.000 1.480 -5.171) 5.379 3.374 ( 0.000 -0.944 -7.887) 7.944 3.424 ( 0.000 -1.634 -2.104) 2.664 3.447 ( 0.000 -3.864 -2.477) 4.589 3.458 ( 0.000 -0.028 -0.670) 0.671 3.517 ( 0.000 -1.131 -0.470) 1.225 3.529 ( 0.000 -3.577 1.058) 3.730 3.668 ( 0.000 2.004 -0.029) 2.004 3.714 ( 0.000 2.239 -1.373) 2.626 3.715 ( 0.000 -0.099 -5.586) 5.587 3.747 ( 0.000 0.903 -2.211) 2.389 3.935 ( 0.000 -0.594 0.985) 1.150 3.976 ( 0.000 -2.011 -0.133) 2.016 3.998 ( 0.000 1.583 -0.790) 1.769 4.031 ( 0.000 0.571 1.421) 1.532 4.216 ( 0.000 -0.074 3.112) 3.113 4.252 ( 0.000 0.313 1.941) 1.966 4.265 ( 0.000 -1.432 1.958) 2.426 4.324 ( 0.000 -1.133 1.307) 1.730 4.467 ( 0.000 0.959 1.473) 1.757 4.506 ( 0.000 -1.694 0.616) 1.803 4.511 ( 0.000 1.615 1.889) 2.485 4.578 ( 0.000 -1.005 0.223) 1.030 4.764 ( 0.000 1.041 -1.321) 1.682 4.806 ( 0.000 -0.386 -2.704) 2.732 4.839 ( 0.000 -1.823 -2.662) 3.226 4.859 ( 0.000 -0.801 -3.956) 4.036 5.020 ( 0.000 3.574 -1.154) 3.755 5.026 ( 0.000 1.897 -1.441) 2.382 5.041 ( 0.000 -0.373 1.414) 1.462 5.117 ( 0.000 -0.142 1.139) 1.148 5.129 ( 0.000 0.310 0.359) 0.474 5.141 ( 0.000 -2.727 -0.158) 2.731 5.143 ( 0.000 4.268 2.130) 4.770 5.178 ( 0.000 -2.734 2.215) 3.519 5.185 ( 0.000 1.845 1.300) 2.257 5.282 ( 0.000 3.898 9.043) 9.848 5.528 ( 0.000 3.238 -1.848) 3.729 5.565 ( 0.000 3.802 -7.940) 8.804 5.803 ( 0.000 1.719 0.729) 1.867 5.867 ( 0.000 -0.479 -0.658) 0.814 5.912 ( 0.000 2.376 2.081) 3.159 5.935 ( 0.000 4.783 -1.621) 5.050 6.030 ( 0.000 0.482 2.933) 2.972 6.031 ( 0.000 -0.721 0.668) 0.983 6.087 ( 0.000 1.199 0.714) 1.396 6.221 ( 0.000 -6.348 2.742) 6.915 6.316 ( 0.000 -3.365 5.248) 6.234 6.351 ( 0.000 -1.795 1.830) 2.564 6.390 ( 0.000 0.120 -1.950) 1.953 6.424 ( 0.000 -1.825 0.606) 1.923 6.438 ( 0.000 0.162 -0.677) 0.696 6.482 ( 0.000 -1.896 -1.766) 2.591 6.516 ( 0.000 0.309 0.047) 0.312 6.657 ( 0.000 -6.017 -0.997) 6.099 6.860 ( 0.000 -1.666 1.899) 2.526 6.875 ( 0.000 -1.666 -0.368) 1.706 7.075 ( 0.000 0.791 -5.673) 5.728 7.095 ( 0.000 -0.072 -5.936) 5.936 7.291 ( 0.000 0.520 3.324) 3.364 7.299 ( 0.000 -0.044 3.041) 3.041 7.391 ( 0.000 0.571 -0.250) 0.623 7.418 ( 0.000 -0.560 -1.242) 1.362 10.016 ( 0.000 0.011 0.116) 0.116 10.079 ( 0.000 -2.398 -0.680) 2.492 10.113 ( 0.000 -0.242 1.635) 1.653 10.166 ( 0.000 1.597 0.193) 1.609 10.181 ( 0.000 -2.961 -0.446) 2.995 10.207 ( 0.000 -0.604 1.071) 1.230 10.223 ( 0.000 1.667 -1.886) 2.517 10.250 ( 0.000 -0.692 1.999) 2.116 10.313 ( 0.000 -0.417 -1.625) 1.678 10.349 ( 0.000 1.067 -0.171) 1.080 10.393 ( 0.000 -0.473 -4.363) 4.389 10.436 ( 0.000 -0.522 -3.511) 3.549 10.475 ( 0.000 1.740 -0.211) 1.753 10.480 ( 0.000 -0.238 1.945) 1.960 10.569 ( 0.000 -1.486 4.066) 4.329 10.611 ( 0.000 -1.115 9.210) 9.277 10.651 ( 0.000 4.431 2.880) 5.285 10.741 ( 0.000 2.995 -7.114) 7.719 10.857 ( 0.000 2.959 0.094) 2.960 10.939 ( 0.000 1.312 -3.700) 3.925 10.970 ( 0.000 0.309 5.816) 5.824 10.986 ( 0.000 6.814 2.669) 7.318 11.039 ( 0.000 0.558 -1.387) 1.495 11.215 ( 0.000 1.046 0.081) 1.049 11.245 ( 0.000 -2.536 4.596) 5.249 11.310 ( 0.000 3.777 -2.126) 4.334 11.385 ( 0.000 -0.320 9.531) 9.537 11.404 ( 0.000 -2.609 -5.136) 5.761 11.441 ( 0.000 4.721 -3.514) 5.885 11.462 ( 0.000 2.914 -2.787) 4.032 11.709 ( 0.000 -3.174 -4.963) 5.892 11.805 ( 0.000 -4.054 -1.813) 4.442 11.960 ( 0.000 -0.346 0.631) 0.719 12.071 ( 0.000 -3.704 2.119) 4.268 12.077 ( 0.000 0.428 -1.636) 1.690 12.162 ( 0.000 -8.895 7.737) 11.789 12.236 ( 0.000 -2.745 6.895) 7.421 12.250 ( 0.000 -1.655 2.624) 3.103 12.434 ( 0.000 2.661 -2.094) 3.386 12.542 ( 0.000 -1.446 -2.459) 2.853 20.064 ( 0.000 3.700 -1.112) 3.864 20.137 ( 0.000 5.321 -4.516) 6.979 20.196 ( 0.000 -0.723 -0.614) 0.949 20.312 ( 0.000 -1.209 -0.833) 1.468 20.389 ( 0.000 -2.246 0.344) 2.272 20.419 ( 0.000 3.834 3.233) 5.015 20.448 ( 0.000 -5.721 8.088) 9.907 20.640 ( 0.000 -0.101 -2.053) 2.055 20.660 ( 0.000 -0.847 1.982) 2.156 20.760 ( 0.000 4.833 3.820) 6.161 20.873 ( 0.000 -1.349 4.306) 4.512 20.899 ( 0.000 5.394 -7.017) 8.851 20.923 ( 0.000 -6.919 -2.595) 7.389 20.958 ( 0.000 0.211 7.513) 7.515 21.011 ( 0.000 2.209 6.949) 7.292 21.151 ( 0.000 -2.502 4.430) 5.088 21.451 ( 0.000 13.283 -5.729) 14.466 21.716 ( 0.000 2.395 -13.557) 13.767 21.883 ( 0.000 -9.559 0.148) 9.560 21.986 ( 0.000 -8.013 -2.073) 8.277 22.236 ( 0.000 -1.488 11.551) 11.646 22.455 ( 0.000 -7.432 -1.771) 7.640 22.593 ( 0.000 4.811 -2.831) 5.582 22.788 ( 0.000 -4.116 -5.095) 6.550 25.160 ( 0.000 1.512 -0.349) 1.551 25.173 ( 0.000 1.906 -0.713) 2.036 25.206 ( 0.000 1.327 1.374) 1.910 25.217 ( 0.000 -0.935 0.635) 1.130 25.242 ( 0.000 2.446 0.648) 2.530 25.260 ( 0.000 -1.272 -1.010) 1.625 25.278 ( 0.000 -2.618 3.417) 4.305 25.369 ( 0.000 -2.152 0.264) 2.168 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 11.911 8.611 11.951) 18.943 0.786 ( 7.010 20.633 6.631) 22.778 1.030 ( 4.352 -4.477 8.088) 10.218 1.088 ( 10.412 1.783 15.315) 18.605 1.245 ( 4.376 1.160 -0.249) 4.534 1.302 ( 3.733 1.106 6.567) 7.635 1.344 ( 0.413 1.539 -0.138) 1.600 1.390 ( 4.275 -1.146 3.185) 5.453 1.426 ( 3.138 0.360 -1.929) 3.701 1.531 ( -1.601 1.466 -2.860) 3.590 1.579 ( -0.225 1.917 -2.773) 3.378 1.621 ( 1.347 4.220 0.927) 4.525 1.651 ( -1.995 -0.403 -6.433) 6.747 1.736 ( -2.924 0.028 0.356) 2.946 1.777 ( -0.703 -0.363 -6.234) 6.284 1.791 ( 2.685 -3.124 0.314) 4.132 1.809 ( 0.958 -1.145 -2.732) 3.113 1.891 ( -1.995 -1.131 -0.053) 2.294 1.913 ( -0.660 1.389 -2.825) 3.216 1.944 ( -0.618 2.358 -1.045) 2.652 1.973 ( 3.752 -1.337 -4.159) 5.759 2.017 ( -2.167 -1.122 -1.816) 3.042 2.086 ( -0.900 0.743 -0.776) 1.402 2.146 ( 2.919 -2.004 3.359) 4.880 2.177 ( 0.157 0.622 3.059) 3.126 2.241 ( -1.851 0.312 3.475) 3.949 2.298 ( -1.672 1.522 7.124) 7.475 2.355 ( 1.127 -2.005 5.067) 5.565 2.366 ( -1.954 -4.045 2.000) 4.917 2.371 ( -0.500 -0.667 2.721) 2.846 2.425 ( 2.369 0.449 1.832) 3.028 2.481 ( 3.099 -2.570 2.464) 4.720 2.503 ( 4.960 1.545 -0.859) 5.265 2.562 ( 1.543 0.416 1.331) 2.080 2.604 ( 4.649 3.917 -0.515) 6.101 2.644 ( 0.338 0.481 -4.278) 4.318 2.672 ( 6.261 1.399 -2.221) 6.789 2.713 ( 1.441 0.317 -1.470) 2.082 2.723 ( 8.579 -3.411 -2.211) 9.493 2.756 ( 0.070 1.448 -1.474) 2.067 2.777 ( 1.767 -2.328 -1.624) 3.344 2.830 ( 3.078 0.656 1.865) 3.658 2.885 ( -1.917 -2.409 0.948) 3.222 2.897 ( 0.296 1.625 3.909) 4.244 2.937 ( -0.927 -3.665 1.361) 4.018 2.981 ( -0.401 1.864 -1.969) 2.741 3.004 ( -0.197 -0.980 0.914) 1.355 3.018 ( -3.650 0.292 -1.087) 3.820 3.055 ( -0.163 -3.905 -4.291) 5.804 3.092 ( 0.010 -3.500 0.000) 3.500 3.114 ( -1.199 -0.517 -1.793) 2.218 3.163 ( 0.499 -1.712 -3.102) 3.578 3.175 ( -0.351 2.506 -0.331) 2.552 3.221 ( -1.086 2.810 0.016) 3.013 3.249 ( -2.897 -0.983 -1.451) 3.386 3.262 ( -2.438 2.314 0.055) 3.362 3.298 ( -2.823 0.101 -0.953) 2.982 3.342 ( -0.247 1.337 -3.710) 3.952 3.359 ( -5.119 -2.572 -4.820) 7.487 3.405 ( -2.461 -0.110 -2.510) 3.517 3.432 ( -1.654 -0.276 -1.466) 2.227 3.457 ( -2.429 -2.483 -3.273) 4.772 3.474 ( -3.236 -1.583 -0.306) 3.615 3.490 ( -2.986 -2.091 0.198) 3.651 3.548 ( -11.131 0.809 -0.897) 11.196 3.576 ( -6.513 -1.291 -0.831) 6.692 3.660 ( -0.497 1.297 -4.089) 4.319 3.718 ( -0.556 0.544 -4.109) 4.182 3.752 ( -16.631 0.557 2.132) 16.777 3.835 ( -10.933 -2.981 -0.172) 11.333 3.944 ( -3.309 1.443 -1.775) 4.022 3.988 ( -6.410 -0.542 0.337) 6.442 4.236 ( 2.115 1.513 0.400) 2.631 4.254 ( 1.966 1.484 0.170) 2.469 4.351 ( 3.069 -3.123 0.472) 4.404 4.398 ( 5.485 -2.478 -1.228) 6.142 4.467 ( -1.940 1.982 1.613) 3.208 4.489 ( -0.665 1.702 -0.453) 1.882 4.549 ( -3.098 -2.246 0.603) 3.874 4.582 ( 4.565 -3.131 -0.579) 5.566 4.800 ( 1.794 -0.138 -0.638) 1.909 4.846 ( 4.390 0.644 -0.621) 4.480 4.878 ( 2.897 0.418 -1.242) 3.180 4.939 ( 6.507 -0.458 -0.727) 6.563 5.011 ( -0.376 2.209 -0.450) 2.285 5.016 ( -0.185 1.272 -0.744) 1.486 5.041 ( -0.706 0.529 -0.237) 0.913 5.066 ( -3.550 1.228 2.145) 4.326 5.124 ( 0.979 -0.028 1.185) 1.538 5.137 ( -1.371 0.110 0.606) 1.504 5.162 ( 1.267 0.425 -2.140) 2.523 5.207 ( 2.518 -1.243 1.110) 3.019 5.255 ( 5.408 2.613 2.831) 6.640 5.288 ( 1.300 4.888 8.944) 10.275 5.485 ( -3.028 3.831 -1.673) 5.162 5.581 ( -0.804 1.066 -3.120) 3.393 5.831 ( 2.708 1.791 0.645) 3.310 5.900 ( 0.838 0.881 -0.376) 1.273 5.916 ( 2.330 0.443 -1.142) 2.632 5.940 ( 0.829 1.970 1.505) 2.614 6.026 ( -0.474 0.287 3.722) 3.763 6.031 ( -0.346 1.660 0.490) 1.765 6.101 ( 0.603 1.300 0.271) 1.458 6.197 ( -3.677 -5.443 6.071) 8.945 6.306 ( 0.328 -1.211 2.153) 2.492 6.393 ( 3.368 -1.106 -0.938) 3.666 6.408 ( 0.822 -1.563 -1.920) 2.609 6.412 ( 1.514 -0.345 -1.070) 1.886 6.440 ( 0.121 -1.170 0.072) 1.179 6.474 ( -0.259 -1.797 -1.286) 2.225 6.520 ( 0.628 -0.117 0.654) 0.915 6.679 ( -0.430 -6.142 -4.600) 7.686 6.890 ( 2.484 -0.155 0.882) 2.640 6.915 ( 6.365 -0.775 1.874) 6.680 7.128 ( 4.626 -0.023 -5.317) 7.048 7.138 ( 3.802 -0.045 -4.990) 6.274 7.287 ( -0.573 0.744 2.161) 2.356 7.310 ( -0.620 -0.835 0.756) 1.285 7.335 ( -4.699 0.723 0.575) 4.789 7.374 ( -4.466 -0.720 -0.800) 4.594 10.006 ( -0.488 0.287 1.063) 1.204 10.090 ( 0.651 -3.085 -0.424) 3.181 10.100 ( -0.891 1.114 1.945) 2.412 10.171 ( 0.158 -1.517 0.331) 1.561 10.191 ( 0.764 0.560 0.128) 0.956 10.197 ( -0.895 1.475 -1.521) 2.300 10.256 ( 2.314 -0.853 3.330) 4.144 10.264 ( -0.021 -0.985 -3.002) 3.159 10.307 ( 0.726 1.924 -1.268) 2.416 10.343 ( -2.624 1.084 -1.368) 3.152 10.357 ( 0.054 0.106 -1.331) 1.336 10.414 ( 0.263 -2.696 -1.157) 2.945 10.482 ( 0.405 0.498 2.656) 2.733 10.501 ( 0.682 -0.788 -0.900) 1.376 10.596 ( 0.367 1.040 4.255) 4.396 10.649 ( 3.432 -1.522 1.278) 3.965 10.686 ( -0.135 2.945 -4.014) 4.980 10.741 ( 3.026 0.806 1.615) 3.524 10.842 ( -5.360 5.189 2.215) 7.782 10.893 ( 2.639 4.265 -3.581) 6.163 10.971 ( 0.497 -0.113 2.892) 2.936 11.029 ( 0.979 -0.939 1.276) 1.862 11.048 ( 2.444 3.008 0.252) 3.884 11.207 ( -0.022 0.687 1.151) 1.341 11.262 ( -0.607 -4.714 8.105) 9.396 11.311 ( 0.806 3.866 -1.304) 4.159 11.383 ( -1.870 1.803 -2.890) 3.886 11.406 ( -3.248 -1.427 -5.914) 6.897 11.452 ( 4.272 -0.256 2.848) 5.140 11.489 ( 3.442 3.136 -0.411) 4.675 11.644 ( -5.281 0.774 -3.575) 6.424 11.802 ( -0.928 -5.050 -3.173) 6.035 11.945 ( -0.209 -0.395 2.500) 2.540 12.035 ( -5.553 -3.563 6.338) 9.149 12.058 ( -2.106 -1.939 3.000) 4.147 12.089 ( -0.961 -1.389 0.179) 1.699 12.297 ( 5.744 -1.656 1.495) 6.162 12.336 ( 3.897 -3.628 4.252) 6.814 12.438 ( 0.299 1.755 -2.433) 3.015 12.530 ( -1.390 -1.328 -2.792) 3.390 20.080 ( 1.916 2.858 0.249) 3.450 20.151 ( 1.304 2.661 -1.336) 3.250 20.218 ( 1.397 2.462 0.825) 2.949 20.307 ( -1.399 2.283 0.443) 2.714 20.360 ( -1.689 -2.516 3.166) 4.383 20.399 ( 0.577 -0.811 0.531) 1.128 20.470 ( 0.366 -2.220 2.981) 3.735 20.646 ( -1.137 -4.104 -1.307) 4.455 20.659 ( 0.509 3.846 0.421) 3.902 20.785 ( 1.263 2.934 5.168) 6.076 20.848 ( -1.072 -1.877 2.266) 3.132 20.888 ( -0.843 5.362 -5.364) 7.631 20.912 ( -0.398 -0.299 -1.596) 1.672 20.977 ( 0.335 1.073 3.246) 3.435 20.994 ( -0.728 -1.336 5.829) 6.024 21.104 ( -4.446 -1.288 3.996) 6.115 21.427 ( -1.040 11.251 -3.560) 11.846 21.734 ( 0.873 -0.565 -8.669) 8.731 21.852 ( -6.672 -7.185 1.026) 9.859 21.947 ( 0.814 -7.749 -1.150) 7.876 22.240 ( 1.382 -0.204 9.258) 9.363 22.478 ( 3.584 -6.497 -4.643) 8.753 22.555 ( -3.643 4.022 -3.181) 6.290 22.787 ( -1.605 -5.967 -6.262) 8.797 25.163 ( 0.286 1.509 -0.025) 1.536 25.175 ( 0.198 1.930 -0.223) 1.953 25.192 ( -0.806 0.819 0.937) 1.483 25.216 ( -0.785 0.283 0.714) 1.098 25.241 ( 0.590 1.384 0.499) 1.585 25.272 ( -0.433 -1.255 2.390) 2.734 25.281 ( 1.308 -0.703 -0.110) 1.489 25.353 ( -1.126 -1.506 0.387) 1.920 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 10.725 13.955 3.145) 17.879 0.974 ( 12.744 4.483 5.152) 14.459 1.073 ( -0.884 3.035 3.332) 4.593 1.245 ( -6.252 -1.621 2.261) 6.843 1.263 ( -2.412 2.935 2.919) 4.791 1.277 ( 5.127 -1.902 6.965) 8.855 1.361 ( 0.741 -1.023 -0.855) 1.525 1.423 ( -2.711 -0.217 -0.978) 2.890 1.463 ( 3.305 4.248 -2.717) 6.029 1.509 ( -0.661 1.112 1.980) 2.365 1.574 ( -4.487 4.284 0.391) 6.216 1.585 ( -3.837 2.262 -2.880) 5.304 1.630 ( 3.294 -2.496 0.010) 4.133 1.678 ( -0.417 -0.857 -1.549) 1.819 1.777 ( -1.832 -2.232 -0.756) 2.985 1.802 ( -4.273 -1.590 4.211) 6.206 1.840 ( 5.244 1.335 -1.756) 5.689 1.914 ( -0.804 1.881 0.366) 2.078 1.925 ( 2.752 -2.057 -4.384) 5.570 1.956 ( -1.187 -0.695 -5.959) 6.116 2.035 ( 9.400 0.456 -0.125) 9.412 2.093 ( 3.288 3.066 1.261) 4.669 2.116 ( 4.596 -0.979 0.035) 4.699 2.176 ( 1.012 0.313 -0.195) 1.077 2.190 ( -3.958 -0.550 2.544) 4.737 2.234 ( -1.899 -1.129 4.268) 4.806 2.277 ( 1.582 -0.242 4.399) 4.681 2.352 ( -2.101 -4.203 2.893) 5.518 2.391 ( 11.653 -1.199 1.616) 11.826 2.465 ( 1.916 -1.616 2.553) 3.577 2.498 ( 6.738 1.638 0.978) 7.003 2.540 ( 0.636 -2.803 -0.964) 3.031 2.553 ( -1.798 0.342 -1.562) 2.406 2.583 ( 3.815 0.386 1.986) 4.318 2.618 ( 3.589 1.376 3.046) 4.904 2.674 ( -0.792 -1.000 2.224) 2.564 2.711 ( -0.950 1.598 2.062) 2.777 2.734 ( -0.504 -1.536 0.749) 1.782 2.745 ( -2.046 1.587 0.292) 2.606 2.783 ( -6.327 3.569 1.990) 7.532 2.805 ( -1.735 -0.397 -1.859) 2.574 2.859 ( 1.315 1.769 1.248) 2.533 2.902 ( 5.389 0.827 -0.176) 5.455 2.918 ( 3.360 -0.415 -1.053) 3.545 2.937 ( 3.197 1.657 -0.790) 3.687 2.960 ( -0.210 0.069 -0.293) 0.367 2.990 ( -4.351 -1.234 1.438) 4.746 3.037 ( 4.215 -2.010 -2.748) 5.418 3.071 ( -2.205 -0.171 -2.647) 3.449 3.090 ( 1.135 0.862 -0.407) 1.482 3.114 ( -2.503 -4.056 -1.540) 5.009 3.136 ( -0.616 -1.498 -1.327) 2.094 3.154 ( -6.436 0.567 -1.897) 6.734 3.193 ( 0.912 1.214 -1.222) 1.949 3.196 ( 0.062 -1.563 -2.091) 2.612 3.216 ( -2.502 1.136 -0.044) 2.748 3.231 ( -2.945 -4.171 -1.176) 5.240 3.245 ( -3.545 -1.822 -2.128) 4.518 3.299 ( -2.100 -3.626 -1.283) 4.382 3.321 ( -5.513 1.111 -1.010) 5.714 3.353 ( -2.713 0.473 -1.304) 3.047 3.357 ( -6.091 1.025 0.334) 6.186 3.410 ( -1.494 -0.057 -3.463) 3.772 3.433 ( 0.324 -0.274 0.807) 0.911 3.446 ( -2.522 -0.950 -0.922) 2.848 3.476 ( -5.475 -1.511 -0.855) 5.743 3.563 ( 0.905 -3.878 -0.746) 4.051 3.625 ( -6.797 -5.463 0.127) 8.721 3.704 ( 4.254 1.156 -6.832) 8.131 3.779 ( 3.622 -0.212 -4.073) 5.454 3.830 ( -7.618 0.809 -4.180) 8.728 3.872 ( -4.469 1.214 -3.578) 5.852 4.286 ( 3.219 3.128 -1.036) 4.607 4.313 ( 3.941 1.213 -1.197) 4.294 4.355 ( -2.866 1.012 -0.019) 3.039 4.399 ( -4.290 0.749 -0.697) 4.410 4.445 ( 0.101 -0.222 -1.148) 1.173 4.471 ( -2.195 -1.958 -1.120) 3.147 4.549 ( 4.664 -3.492 -2.283) 6.258 4.616 ( -1.316 -4.271 -3.702) 5.803 4.843 ( 2.549 0.360 2.602) 3.660 4.889 ( -1.414 2.619 2.948) 4.189 4.942 ( 3.488 -1.853 0.560) 3.989 4.988 ( -1.497 -0.364 0.366) 1.583 5.009 ( 0.391 1.363 3.850) 4.102 5.024 ( -0.476 1.277 1.055) 1.724 5.035 ( 2.122 0.255 -1.540) 2.634 5.054 ( 0.917 1.231 1.040) 1.854 5.110 ( -0.409 2.396 -1.002) 2.629 5.129 ( -1.341 2.511 -0.072) 2.847 5.227 ( 5.357 0.131 -2.082) 5.749 5.254 ( 1.619 0.601 2.415) 2.969 5.290 ( 1.199 4.368 6.548) 7.963 5.361 ( -0.980 1.851 1.381) 2.508 5.430 ( 1.438 1.887 2.422) 3.390 5.522 ( -4.815 0.312 1.030) 4.934 5.894 ( 3.051 1.166 1.047) 3.430 5.914 ( 1.651 0.766 0.379) 1.859 5.947 ( -0.413 0.298 2.703) 2.751 5.965 ( -0.379 -0.985 2.007) 2.268 6.026 ( 0.959 2.141 0.613) 2.425 6.034 ( 2.774 1.627 1.312) 3.473 6.080 ( -3.033 0.288 0.478) 3.084 6.106 ( -4.371 -0.907 3.959) 5.967 6.337 ( 2.434 -0.447 0.407) 2.508 6.387 ( -2.399 -1.182 -0.545) 2.730 6.436 ( 1.643 0.257 -1.104) 1.996 6.448 ( 0.527 -1.114 -1.109) 1.658 6.471 ( 2.214 -2.042 -2.917) 4.193 6.504 ( -0.048 -2.894 -2.172) 3.618 6.542 ( 4.246 -2.219 -2.868) 5.583 6.634 ( -3.865 -4.417 -6.852) 9.022 6.992 ( 8.001 1.842 2.542) 8.595 7.076 ( 9.063 -1.504 1.779) 9.357 7.167 ( -8.323 1.833 1.354) 8.630 7.215 ( 1.788 -0.060 -2.397) 2.991 7.225 ( 2.387 -0.126 -2.623) 3.548 7.253 ( -3.860 -1.323 -0.412) 4.101 7.275 ( -2.601 0.667 0.101) 2.687 7.300 ( -2.263 -0.799 -1.721) 2.953 10.017 ( 1.877 0.967 2.350) 3.159 10.068 ( -2.542 1.836 2.675) 4.122 10.118 ( 2.295 -3.028 -0.297) 3.810 10.163 ( -0.986 -1.804 1.275) 2.420 10.184 ( 0.260 0.746 -0.941) 1.229 10.195 ( -0.404 1.522 0.415) 1.628 10.211 ( -2.669 -0.577 -1.743) 3.240 10.243 ( -3.485 0.965 0.703) 3.684 10.336 ( 1.979 -0.476 0.538) 2.105 10.351 ( 1.045 0.173 -2.740) 2.938 10.413 ( 5.315 1.009 -2.797) 6.090 10.439 ( 1.840 -2.999 0.221) 3.525 10.482 ( -0.402 0.450 0.974) 1.146 10.554 ( 0.730 -0.375 -1.284) 1.524 10.562 ( -0.796 0.744 -2.591) 2.811 10.640 ( -2.489 -2.854 -0.392) 3.807 10.687 ( 0.076 7.051 2.133) 7.367 10.713 ( -3.212 8.427 2.258) 9.297 10.874 ( 4.148 -1.219 3.175) 5.364 10.926 ( -0.953 1.092 2.145) 2.588 10.998 ( 4.490 0.436 -3.953) 5.998 11.055 ( -0.142 -0.128 -0.733) 0.757 11.120 ( 5.097 -0.712 0.669) 5.190 11.213 ( -2.900 -4.878 6.557) 8.672 11.232 ( 1.122 -0.887 0.816) 1.647 11.290 ( -4.965 2.500 -2.041) 5.922 11.327 ( 0.443 2.051 -1.888) 2.823 11.367 ( -2.119 -3.430 -1.300) 4.236 11.485 ( 1.338 1.868 3.436) 4.133 11.541 ( -4.528 3.911 0.326) 5.992 11.615 ( 7.300 -0.886 -1.376) 7.481 11.743 ( -5.386 -4.050 -2.700) 7.259 11.965 ( 1.725 -0.924 4.402) 4.817 11.987 ( 1.551 -0.914 3.704) 4.118 12.016 ( -2.520 -2.034 2.064) 3.840 12.046 ( -3.187 -1.148 1.818) 3.845 12.390 ( 3.087 -1.189 1.554) 3.655 12.411 ( 3.584 -0.476 -2.125) 4.194 12.436 ( -0.207 -0.026 -1.453) 1.468 12.488 ( -2.861 -1.000 -3.005) 4.268 20.139 ( 3.903 1.670 2.563) 4.959 20.180 ( 1.699 1.288 2.681) 3.425 20.213 ( -2.050 2.174 3.833) 4.860 20.236 ( -4.157 2.175 4.703) 6.643 20.399 ( 2.583 -0.701 -2.446) 3.625 20.413 ( 0.590 -1.600 -0.877) 1.918 20.489 ( 3.166 -2.003 -1.731) 4.127 20.586 ( -4.864 -4.391 -2.690) 7.083 20.681 ( 1.930 5.988 3.177) 7.048 20.738 ( -3.841 4.651 6.903) 9.167 20.876 ( 1.795 1.539 -1.595) 2.853 20.885 ( 0.464 3.970 -2.571) 4.753 20.922 ( 1.539 3.281 -0.430) 3.650 20.964 ( -0.249 -1.055 0.854) 1.380 20.986 ( -1.368 1.096 2.068) 2.711 21.005 ( -4.466 0.943 1.158) 4.709 21.466 ( 5.524 3.697 1.528) 6.820 21.621 ( -9.512 -2.396 4.717) 10.884 21.846 ( 4.294 -5.476 -6.322) 9.402 21.929 ( -3.345 -9.178 -2.397) 10.059 22.320 ( 6.405 1.608 2.348) 7.009 22.451 ( -6.279 2.769 -2.145) 7.190 22.591 ( 6.592 -6.947 -6.332) 11.481 22.714 ( -5.521 -6.693 -6.627) 10.918 25.170 ( 0.419 1.370 0.578) 1.545 25.179 ( -0.422 1.133 1.032) 1.589 25.183 ( 0.499 1.752 0.432) 1.872 25.198 ( -0.928 1.223 0.795) 1.729 25.253 ( 0.526 0.772 0.802) 1.232 25.262 ( -0.478 0.242 1.452) 1.548 25.307 ( 1.335 -1.020 -0.293) 1.706 25.332 ( -1.163 -1.218 -0.076) 1.686 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.000 -12.762 8.909) 15.564 0.807 ( 0.000 12.762 8.909) 15.564 0.933 ( 0.000 -6.717 20.675) 21.738 0.933 ( 0.000 6.717 20.675) 21.738 1.282 ( 0.000 -3.034 -0.610) 3.095 1.282 ( 0.000 3.034 -0.610) 3.095 1.367 ( 0.000 -4.119 3.362) 5.317 1.367 ( 0.000 4.119 3.362) 5.317 1.509 ( 0.000 -2.048 -6.080) 6.416 1.509 ( 0.000 2.048 -6.080) 6.416 1.642 ( 0.000 -1.873 -0.489) 1.936 1.642 ( 0.000 1.873 -0.489) 1.936 1.689 ( 0.000 -1.074 0.428) 1.157 1.689 ( 0.000 1.074 0.428) 1.157 1.761 ( 0.000 -15.594 2.578) 15.806 1.761 ( 0.000 15.594 2.578) 15.806 1.815 ( 0.000 -1.778 -6.071) 6.326 1.815 ( 0.000 1.778 -6.071) 6.326 1.921 ( 0.000 -2.181 -6.460) 6.819 1.921 ( 0.000 2.181 -6.460) 6.819 1.943 ( 0.000 -0.955 0.039) 0.956 1.943 ( 0.000 0.955 0.039) 0.956 2.153 ( 0.000 -3.444 2.904) 4.505 2.153 ( 0.000 3.444 2.904) 4.505 2.254 ( 0.000 -4.795 2.206) 5.278 2.254 ( 0.000 4.795 2.206) 5.278 2.261 ( 0.000 -0.308 4.917) 4.926 2.261 ( 0.000 0.308 4.917) 4.926 2.384 ( 0.000 -0.490 0.444) 0.661 2.384 ( 0.000 0.490 0.444) 0.661 2.420 ( 0.000 -0.445 4.032) 4.056 2.420 ( 0.000 0.445 4.032) 4.056 2.487 ( 0.000 -4.283 3.052) 5.259 2.487 ( 0.000 4.283 3.052) 5.259 2.550 ( 0.000 -0.205 -4.164) 4.169 2.550 ( 0.000 0.205 -4.164) 4.169 2.710 ( 0.000 -3.295 -0.070) 3.296 2.710 ( 0.000 3.295 -0.070) 3.296 2.743 ( 0.000 -3.158 -2.375) 3.952 2.743 ( 0.000 3.158 -2.375) 3.952 2.794 ( 0.000 -3.848 -3.518) 5.214 2.794 ( 0.000 3.848 -3.518) 5.214 2.850 ( 0.000 -0.164 0.571) 0.594 2.850 ( 0.000 0.164 0.571) 0.594 2.955 ( 0.000 -5.010 -1.308) 5.178 2.955 ( 0.000 5.010 -1.308) 5.178 3.020 ( 0.000 -0.131 -3.164) 3.166 3.020 ( 0.000 0.131 -3.164) 3.166 3.079 ( 0.000 -0.691 -2.751) 2.837 3.079 ( 0.000 0.691 -2.751) 2.837 3.092 ( 0.000 -0.228 0.634) 0.674 3.092 ( 0.000 0.228 0.634) 0.674 3.237 ( 0.000 -4.480 -3.768) 5.854 3.237 ( 0.000 4.480 -3.768) 5.854 3.274 ( 0.000 -0.387 -2.601) 2.630 3.274 ( 0.000 0.387 -2.601) 2.630 3.360 ( 0.000 -2.870 -1.440) 3.211 3.360 ( 0.000 2.870 -1.440) 3.211 3.393 ( 0.000 -0.733 -4.021) 4.088 3.393 ( 0.000 0.733 -4.021) 4.088 3.444 ( 0.000 -2.983 -0.058) 2.984 3.444 ( 0.000 2.983 -0.058) 2.984 3.482 ( 0.000 -1.696 2.090) 2.691 3.482 ( 0.000 1.696 2.090) 2.691 3.703 ( 0.000 -1.092 -4.445) 4.577 3.703 ( 0.000 1.092 -4.445) 4.577 3.748 ( 0.000 -0.883 -2.071) 2.251 3.748 ( 0.000 0.883 -2.071) 2.251 3.939 ( 0.000 -1.189 2.320) 2.607 3.939 ( 0.000 1.189 2.320) 2.607 4.029 ( 0.000 -0.983 1.315) 1.642 4.029 ( 0.000 0.983 1.315) 1.642 4.234 ( 0.000 -1.498 2.516) 2.928 4.234 ( 0.000 1.498 2.516) 2.928 4.280 ( 0.000 -2.352 0.639) 2.437 4.280 ( 0.000 2.352 0.639) 2.437 4.474 ( 0.000 -0.762 1.701) 1.864 4.474 ( 0.000 0.762 1.701) 1.864 4.551 ( 0.000 -1.747 1.368) 2.219 4.551 ( 0.000 1.747 1.368) 2.219 4.800 ( 0.000 -1.978 -2.545) 3.223 4.800 ( 0.000 1.978 -2.545) 3.223 4.829 ( 0.000 -1.909 -3.429) 3.924 4.829 ( 0.000 1.909 -3.429) 3.924 5.045 ( 0.000 -0.368 -0.553) 0.665 5.045 ( 0.000 0.368 -0.553) 0.665 5.074 ( 0.000 -2.387 0.837) 2.529 5.074 ( 0.000 2.387 0.837) 2.529 5.133 ( 0.000 -1.800 1.300) 2.220 5.133 ( 0.000 1.800 1.300) 2.220 5.152 ( 0.000 -0.668 -2.433) 2.523 5.152 ( 0.000 0.668 -2.433) 2.523 5.295 ( 0.000 -3.764 7.238) 8.159 5.295 ( 0.000 3.764 7.238) 8.159 5.569 ( 0.000 -1.445 -3.281) 3.585 5.569 ( 0.000 1.445 -3.281) 3.585 5.847 ( 0.000 -1.701 -0.021) 1.701 5.847 ( 0.000 1.701 -0.021) 1.701 5.971 ( 0.000 -1.344 3.864) 4.090 5.971 ( 0.000 1.344 3.864) 4.090 6.042 ( 0.000 -2.025 1.578) 2.567 6.042 ( 0.000 2.025 1.578) 2.567 6.111 ( 0.000 -1.547 -0.661) 1.682 6.111 ( 0.000 1.547 -0.661) 1.682 6.302 ( 0.000 -1.931 2.504) 3.162 6.302 ( 0.000 1.931 2.504) 3.162 6.401 ( 0.000 -0.870 -1.350) 1.606 6.401 ( 0.000 0.870 -1.350) 1.606 6.446 ( 0.000 -1.038 -0.421) 1.120 6.446 ( 0.000 1.038 -0.421) 1.120 6.553 ( 0.000 -3.590 -1.506) 3.893 6.553 ( 0.000 3.590 -1.506) 3.893 6.850 ( 0.000 -0.429 1.397) 1.461 6.850 ( 0.000 0.429 1.397) 1.461 7.089 ( 0.000 -0.509 -5.853) 5.875 7.089 ( 0.000 0.509 -5.853) 5.875 7.298 ( 0.000 -0.128 3.034) 3.036 7.298 ( 0.000 0.128 3.034) 3.036 7.405 ( 0.000 -0.695 -0.870) 1.114 7.405 ( 0.000 0.695 -0.870) 1.114 10.033 ( 0.000 -1.709 -0.445) 1.766 10.033 ( 0.000 1.709 -0.445) 1.766 10.128 ( 0.000 -1.800 0.448) 1.855 10.128 ( 0.000 1.800 0.448) 1.855 10.191 ( 0.000 -0.923 0.509) 1.054 10.191 ( 0.000 0.923 0.509) 1.054 10.245 ( 0.000 -0.120 -1.956) 1.959 10.245 ( 0.000 0.120 -1.956) 1.959 10.330 ( 0.000 -2.017 -0.729) 2.145 10.330 ( 0.000 2.017 -0.729) 2.145 10.401 ( 0.000 -1.429 -3.139) 3.449 10.401 ( 0.000 1.429 -3.139) 3.449 10.506 ( 0.000 -0.826 6.029) 6.085 10.506 ( 0.000 0.826 6.029) 6.085 10.558 ( 0.000 -2.158 3.049) 3.736 10.558 ( 0.000 2.158 3.049) 3.736 10.743 ( 0.000 -2.950 1.208) 3.188 10.743 ( 0.000 2.950 1.208) 3.188 10.924 ( 0.000 -2.786 0.940) 2.940 10.924 ( 0.000 2.786 0.940) 2.940 10.991 ( 0.000 -1.310 0.402) 1.370 10.991 ( 0.000 1.310 0.402) 1.370 11.169 ( 0.000 -5.561 5.727) 7.983 11.169 ( 0.000 5.561 5.727) 7.983 11.283 ( 0.000 -4.721 -5.419) 7.187 11.283 ( 0.000 4.721 -5.419) 7.187 11.372 ( 0.000 -0.302 -0.171) 0.347 11.372 ( 0.000 0.302 -0.171) 0.347 11.508 ( 0.000 -0.464 -6.793) 6.809 11.508 ( 0.000 0.464 -6.793) 6.809 11.713 ( 0.000 -3.576 -2.200) 4.199 11.713 ( 0.000 3.576 -2.200) 4.199 11.990 ( 0.000 -3.800 4.179) 5.648 11.990 ( 0.000 3.800 4.179) 5.648 12.069 ( 0.000 -0.300 4.749) 4.759 12.069 ( 0.000 0.300 4.749) 4.759 12.220 ( 0.000 -1.272 3.528) 3.750 12.220 ( 0.000 1.272 3.528) 3.750 12.496 ( 0.000 -2.919 -2.622) 3.924 12.496 ( 0.000 2.919 -2.622) 3.924 20.153 ( 0.000 -3.972 -2.389) 4.635 20.153 ( 0.000 3.972 -2.389) 4.635 20.232 ( 0.000 -4.254 -2.896) 5.146 20.232 ( 0.000 4.254 -2.896) 5.146 20.376 ( 0.000 -1.251 6.151) 6.277 20.376 ( 0.000 1.251 6.151) 6.277 20.565 ( 0.000 -7.845 1.033) 7.913 20.565 ( 0.000 7.845 1.033) 7.913 20.704 ( 0.000 -6.186 2.231) 6.576 20.704 ( 0.000 6.186 2.231) 6.576 20.873 ( 0.000 -4.091 0.865) 4.181 20.873 ( 0.000 4.091 0.865) 4.181 20.983 ( 0.000 -3.536 3.836) 5.217 20.983 ( 0.000 3.536 3.836) 5.217 21.079 ( 0.000 -3.073 1.100) 3.264 21.079 ( 0.000 3.073 1.100) 3.264 21.658 ( 0.000 -10.165 -2.777) 10.538 21.658 ( 0.000 10.165 -2.777) 10.538 21.837 ( 0.000 -6.731 -7.010) 9.719 21.837 ( 0.000 6.731 -7.010) 9.719 22.287 ( 0.000 -6.796 5.036) 8.459 22.287 ( 0.000 6.796 5.036) 8.459 22.695 ( 0.000 -4.808 -4.397) 6.515 22.695 ( 0.000 4.808 -4.397) 6.515 25.192 ( 0.000 -1.443 -0.167) 1.453 25.192 ( 0.000 1.443 -0.167) 1.453 25.221 ( 0.000 -2.339 -1.094) 2.582 25.221 ( 0.000 2.339 -1.094) 2.582 25.238 ( 0.000 -1.673 2.253) 2.807 25.238 ( 0.000 1.673 2.253) 2.807 25.306 ( 0.000 -3.435 0.712) 3.508 25.306 ( 0.000 3.435 0.712) 3.508 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 6.314 -9.975 8.808) 14.729 0.866 ( 6.314 9.975 8.808) 14.729 1.060 ( 10.220 -5.850 12.922) 17.482 1.060 ( 10.220 5.850 12.922) 17.482 1.289 ( 0.315 -2.609 -0.826) 2.755 1.289 ( 0.315 2.609 -0.826) 2.755 1.372 ( 0.466 -3.195 3.352) 4.654 1.372 ( 0.466 3.195 3.352) 4.654 1.540 ( 1.038 -3.056 -5.590) 6.455 1.540 ( 1.038 3.056 -5.590) 6.455 1.622 ( -0.589 -4.076 0.659) 4.171 1.622 ( -0.589 4.076 0.659) 4.171 1.682 ( -1.026 -1.939 -0.735) 2.313 1.682 ( -1.026 1.939 -0.735) 2.313 1.785 ( -0.271 -7.412 0.465) 7.431 1.785 ( -0.271 7.412 0.465) 7.431 1.850 ( 4.792 -1.292 -1.152) 5.095 1.850 ( 4.792 1.292 -1.152) 5.095 1.919 ( -1.608 -3.167 -3.642) 5.087 1.919 ( -1.608 3.167 -3.642) 5.087 1.980 ( 3.052 -1.464 -0.818) 3.483 1.980 ( 3.052 1.464 -0.818) 3.483 2.096 ( 0.643 -0.818 2.131) 2.371 2.096 ( 0.643 0.818 2.131) 2.371 2.215 ( -0.832 -2.996 2.574) 4.037 2.215 ( -0.832 2.996 2.574) 4.037 2.288 ( 0.923 -1.502 4.961) 5.265 2.288 ( 0.923 1.502 4.961) 5.265 2.349 ( -3.027 -1.153 4.237) 5.333 2.349 ( -3.027 1.153 4.237) 5.333 2.453 ( 2.437 -0.986 0.830) 2.756 2.453 ( 2.437 0.986 0.830) 2.756 2.536 ( 2.970 -1.664 -1.134) 3.589 2.536 ( 2.970 1.664 -1.134) 3.589 2.662 ( 8.783 -1.477 -2.319) 9.203 2.662 ( 8.783 1.477 -2.319) 9.203 2.725 ( -0.010 -3.831 -1.625) 4.162 2.725 ( -0.010 3.831 -1.625) 4.162 2.741 ( 1.695 -2.800 -1.959) 3.815 2.741 ( 1.695 2.800 -1.959) 3.815 2.781 ( -1.639 -4.872 -2.794) 5.851 2.781 ( -1.639 4.872 -2.794) 5.851 2.855 ( 1.087 -1.616 0.493) 2.009 2.855 ( 1.087 1.616 0.493) 2.009 2.944 ( -0.720 -2.259 -0.802) 2.502 2.944 ( -0.720 2.259 -0.802) 2.502 3.013 ( -0.966 -1.252 -1.411) 2.119 3.013 ( -0.966 1.252 -1.411) 2.119 3.057 ( 0.919 -2.054 0.011) 2.250 3.057 ( 0.919 2.054 0.011) 2.250 3.122 ( 0.871 -2.407 -0.542) 2.617 3.122 ( 0.871 2.407 -0.542) 2.617 3.229 ( -3.158 -2.926 -1.900) 4.706 3.229 ( -3.158 2.926 -1.900) 4.706 3.269 ( -0.584 -2.429 -1.774) 3.064 3.269 ( -0.584 2.429 -1.774) 3.064 3.294 ( -4.723 -0.422 -1.729) 5.047 3.294 ( -4.723 0.422 -1.729) 5.047 3.395 ( -2.119 -2.942 -2.721) 4.533 3.395 ( -2.119 2.942 -2.721) 4.533 3.430 ( -0.770 -1.445 -0.183) 1.648 3.430 ( -0.770 1.445 -0.183) 1.648 3.444 ( -3.015 -1.352 -0.198) 3.310 3.444 ( -3.015 1.352 -0.198) 3.310 3.564 ( -10.881 -0.509 -1.736) 11.030 3.564 ( -10.881 0.509 -1.736) 11.030 3.704 ( -0.267 -2.063 -5.504) 5.885 3.704 ( -0.267 2.063 -5.504) 5.885 3.772 ( -15.158 -1.909 2.060) 15.416 3.772 ( -15.158 1.909 2.060) 15.416 3.976 ( -4.681 -0.934 0.658) 4.818 3.976 ( -4.681 0.934 0.658) 4.818 4.273 ( 2.893 -1.745 1.104) 3.555 4.273 ( 2.893 1.745 1.104) 3.555 4.331 ( 3.902 -3.067 -0.397) 4.978 4.331 ( 3.902 3.067 -0.397) 4.978 4.506 ( -1.470 -1.241 0.142) 1.929 4.506 ( -1.470 1.241 0.142) 1.929 4.523 ( 0.202 -1.365 0.412) 1.441 4.523 ( 0.202 1.365 0.412) 1.441 4.828 ( 2.091 -2.000 -1.963) 3.496 4.828 ( 2.091 2.000 -1.963) 3.496 4.915 ( 7.191 -2.072 -0.804) 7.527 4.915 ( 7.191 2.072 -0.804) 7.527 5.021 ( -1.967 -0.288 -0.203) 1.998 5.021 ( -1.967 0.288 -0.203) 1.998 5.065 ( -1.329 -1.092 1.242) 2.121 5.065 ( -1.329 1.092 1.242) 2.121 5.133 ( 1.067 -0.861 0.213) 1.388 5.133 ( 1.067 0.861 0.213) 1.388 5.183 ( 2.322 -1.519 -1.886) 3.355 5.183 ( 2.322 1.519 -1.886) 3.355 5.328 ( 2.817 -2.410 6.991) 7.913 5.328 ( 2.817 2.410 6.991) 7.913 5.549 ( -2.362 -3.108 -0.558) 3.943 5.549 ( -2.362 3.108 -0.558) 3.943 5.878 ( 2.811 -2.292 -0.431) 3.653 5.878 ( 2.811 2.292 -0.431) 3.653 5.949 ( -1.264 -1.418 2.590) 3.212 5.949 ( -1.264 1.418 2.590) 3.212 6.049 ( 0.095 -1.776 1.933) 2.627 6.049 ( 0.095 1.776 1.933) 2.627 6.119 ( 0.039 -1.095 -0.101) 1.100 6.119 ( 0.039 1.095 -0.101) 1.100 6.325 ( 2.320 -3.328 0.704) 4.117 6.325 ( 2.320 3.328 0.704) 4.117 6.408 ( 0.853 -1.417 -1.670) 2.350 6.408 ( 0.853 1.417 -1.670) 2.350 6.436 ( -0.507 -1.396 -0.285) 1.513 6.436 ( -0.507 1.396 -0.285) 1.513 6.560 ( 0.149 -4.407 -2.166) 4.912 6.560 ( 0.149 4.407 -2.166) 4.912 6.897 ( 4.988 -0.787 1.752) 5.345 6.897 ( 4.988 0.787 1.752) 5.345 7.134 ( 4.085 -0.358 -5.248) 6.660 7.134 ( 4.085 0.358 -5.248) 6.660 7.299 ( -0.388 -0.433 1.711) 1.807 7.299 ( -0.388 0.433 1.711) 1.807 7.355 ( -4.882 -1.052 -0.332) 5.005 7.355 ( -4.882 1.052 -0.332) 5.005 10.031 ( 0.097 -2.209 0.166) 2.217 10.031 ( 0.097 2.209 0.166) 2.217 10.131 ( 0.482 -1.825 0.716) 2.019 10.131 ( 0.482 1.825 0.716) 2.019 10.222 ( 1.364 -1.920 -0.153) 2.360 10.222 ( 1.364 1.920 -0.153) 2.360 10.238 ( -0.984 -1.874 -1.263) 2.465 10.238 ( -0.984 1.874 -1.263) 2.465 10.332 ( 1.478 -1.116 -0.991) 2.100 10.332 ( 1.478 1.116 -0.991) 2.100 10.374 ( -1.607 -1.030 -1.251) 2.282 10.374 ( -1.607 1.030 -1.251) 2.282 10.493 ( -0.589 -0.545 4.179) 4.255 10.493 ( -0.589 0.545 4.179) 4.255 10.606 ( 2.635 -0.517 -0.273) 2.699 10.606 ( 2.635 0.517 -0.273) 2.699 10.753 ( 1.430 -1.395 2.835) 3.468 10.753 ( 1.430 1.395 2.835) 3.468 10.928 ( 0.050 -1.695 2.023) 2.640 10.928 ( 0.050 1.695 2.023) 2.640 10.998 ( 0.952 -1.902 -0.715) 2.244 10.998 ( 0.952 1.902 -0.715) 2.244 11.136 ( -2.488 -6.124 4.887) 8.221 11.136 ( -2.488 6.124 4.887) 8.221 11.268 ( -1.038 -5.144 -4.346) 6.814 11.268 ( -1.038 5.144 -4.346) 6.814 11.407 ( 1.440 -3.039 -2.805) 4.379 11.407 ( 1.440 3.039 -2.805) 4.379 11.504 ( 0.164 -2.954 -2.605) 3.942 11.504 ( 0.164 2.954 -2.605) 3.942 11.691 ( -2.203 -4.260 -2.321) 5.329 11.691 ( -2.203 4.260 -2.321) 5.329 11.964 ( -1.490 -2.529 5.194) 5.966 11.964 ( -1.490 2.529 5.194) 5.966 12.050 ( -1.389 -1.515 4.446) 4.898 12.050 ( -1.389 1.515 4.446) 4.898 12.289 ( 5.435 -1.420 1.729) 5.878 12.289 ( 5.435 1.420 1.729) 5.878 12.487 ( -0.950 -2.570 -2.836) 3.944 12.487 ( -0.950 2.570 -2.836) 3.944 20.146 ( 0.335 -2.671 -1.056) 2.892 20.146 ( 0.335 2.671 -1.056) 2.892 20.282 ( 2.354 -2.961 0.303) 3.794 20.282 ( 2.354 2.961 0.303) 3.794 20.367 ( 0.073 -3.110 2.530) 4.010 20.367 ( 0.073 3.110 2.530) 4.010 20.522 ( -3.077 -6.958 -0.081) 7.608 20.522 ( -3.077 6.958 -0.081) 7.608 20.750 ( 3.585 -4.726 2.895) 6.601 20.750 ( 3.585 4.726 2.895) 6.601 20.866 ( -0.369 -4.185 1.720) 4.540 20.866 ( -0.369 4.185 1.720) 4.540 20.976 ( -0.570 -1.832 1.761) 2.604 20.976 ( -0.570 1.832 1.761) 2.604 21.059 ( -2.007 -3.565 0.722) 4.154 21.059 ( -2.007 3.565 0.722) 4.154 21.646 ( -0.891 -10.870 -1.560) 11.018 21.646 ( -0.891 10.870 -1.560) 11.018 21.794 ( -4.354 -5.953 -2.854) 7.908 21.794 ( -4.354 5.953 -2.854) 7.908 22.315 ( 3.593 -7.372 1.479) 8.334 22.315 ( 3.593 7.372 1.479) 8.334 22.662 ( -3.511 -5.865 -5.523) 8.788 22.662 ( -3.511 5.865 -5.523) 8.788 25.192 ( 0.091 -1.073 0.247) 1.105 25.192 ( 0.091 1.073 0.247) 1.105 25.211 ( -0.571 -0.810 0.510) 1.114 25.211 ( -0.571 0.810 0.510) 1.114 25.254 ( 1.126 -0.282 0.732) 1.372 25.254 ( 1.126 0.282 0.732) 1.372 25.304 ( -0.237 -2.792 0.471) 2.842 25.304 ( -0.237 2.792 0.471) 2.842 ======================= Grid point 39 (18/27) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 9.946 -4.138 4.475) 11.665 1.033 ( 9.946 4.138 4.475) 11.665 1.187 ( -2.407 -5.154 2.042) 6.044 1.187 ( -2.407 5.154 2.042) 6.044 1.294 ( 3.432 -3.746 1.445) 5.282 1.294 ( 3.432 3.746 1.445) 5.282 1.370 ( -1.993 -4.838 0.704) 5.280 1.370 ( -1.993 4.838 0.704) 5.280 1.538 ( 1.651 -3.493 1.126) 4.025 1.538 ( 1.651 3.493 1.126) 4.025 1.613 ( -4.137 -3.661 1.417) 5.703 1.613 ( -4.137 3.661 1.417) 5.703 1.669 ( 2.838 -3.666 -0.768) 4.699 1.669 ( 2.838 3.666 -0.768) 4.699 1.744 ( -3.792 -2.505 2.755) 5.315 1.744 ( -3.792 2.505 2.755) 5.315 1.876 ( 1.228 -2.633 -0.722) 2.993 1.876 ( 1.228 2.633 -0.722) 2.993 1.913 ( -0.996 -1.750 -1.196) 2.342 1.913 ( -0.996 1.750 -1.196) 2.342 2.081 ( 6.390 -2.504 -1.009) 6.937 2.081 ( 6.390 2.504 -1.009) 6.937 2.158 ( -0.744 -1.659 2.403) 3.014 2.158 ( -0.744 1.659 2.403) 3.014 2.218 ( 2.277 -1.423 -0.013) 2.685 2.218 ( 2.277 1.423 -0.013) 2.685 2.275 ( -2.593 -1.649 2.859) 4.197 2.275 ( -2.593 1.649 2.859) 4.197 2.414 ( 8.986 -3.281 0.049) 9.567 2.414 ( 8.986 3.281 0.049) 9.567 2.506 ( 2.494 -0.397 0.555) 2.586 2.506 ( 2.494 0.397 0.555) 2.586 2.573 ( 2.753 -3.432 2.068) 4.862 2.573 ( 2.753 3.432 2.068) 4.862 2.671 ( -3.134 -1.530 -0.351) 3.505 2.671 ( -3.134 1.530 -0.351) 3.505 2.710 ( -1.784 -2.107 0.185) 2.767 2.710 ( -1.784 2.107 0.185) 2.767 2.758 ( -3.156 -2.632 0.931) 4.214 2.758 ( -3.156 2.632 0.931) 4.214 2.860 ( 4.701 -2.708 -1.002) 5.517 2.860 ( 4.701 2.708 -1.002) 5.517 2.912 ( 6.077 -2.137 -2.029) 6.753 2.912 ( 6.077 2.137 -2.029) 6.753 2.958 ( 1.271 -0.222 -0.165) 1.300 2.958 ( 1.271 0.222 -0.165) 1.300 3.014 ( 2.038 -2.086 -0.755) 3.012 3.014 ( 2.038 2.086 -0.755) 3.012 3.078 ( 0.135 -2.738 -0.873) 2.877 3.078 ( 0.135 2.738 -0.873) 2.877 3.113 ( -4.985 -2.410 -1.457) 5.725 3.113 ( -4.985 2.410 -1.457) 5.725 3.143 ( 1.457 -0.382 0.920) 1.765 3.143 ( 1.457 0.382 0.920) 1.765 3.195 ( -4.226 -0.916 -2.273) 4.885 3.195 ( -4.226 0.916 -2.273) 4.885 3.214 ( -6.028 -1.224 0.581) 6.178 3.214 ( -6.028 1.224 0.581) 6.178 3.308 ( -9.284 -5.615 -1.690) 10.981 3.308 ( -9.284 5.615 -1.690) 10.981 3.369 ( -0.476 -1.127 -0.971) 1.562 3.369 ( -0.476 1.127 -0.971) 1.562 3.404 ( -2.474 -2.822 -0.823) 3.842 3.404 ( -2.474 2.822 -0.823) 3.842 3.466 ( 0.352 -1.989 -0.757) 2.157 3.466 ( 0.352 1.989 -0.757) 2.157 3.518 ( -6.247 -3.147 1.784) 7.219 3.518 ( -6.247 3.147 1.784) 7.219 3.749 ( 4.614 -2.351 -7.199) 8.868 3.749 ( 4.614 2.351 -7.199) 8.868 3.864 ( -6.523 -1.801 -4.140) 7.934 3.864 ( -6.523 1.801 -4.140) 7.934 4.330 ( 3.152 -1.225 0.562) 3.428 4.330 ( 3.152 1.225 0.562) 3.428 4.387 ( -0.842 -2.220 -0.287) 2.391 4.387 ( -0.842 2.220 -0.287) 2.391 4.460 ( 1.101 -1.712 -2.070) 2.903 4.460 ( 1.101 1.712 -2.070) 2.903 4.515 ( -2.304 -4.179 -2.936) 5.603 4.515 ( -2.304 4.179 -2.936) 5.603 4.884 ( 3.362 -2.931 1.423) 4.682 4.884 ( 3.362 2.931 1.423) 4.682 4.953 ( -3.478 -2.648 1.856) 4.749 4.953 ( -3.478 2.648 1.856) 4.749 5.026 ( 2.427 -0.879 1.188) 2.841 5.026 ( 2.427 0.879 1.188) 2.841 5.052 ( -0.469 -0.958 0.800) 1.333 5.052 ( -0.469 0.958 0.800) 1.333 5.180 ( 3.588 -1.058 -1.521) 4.038 5.180 ( 3.588 1.058 -1.521) 4.038 5.217 ( 0.433 -2.778 -1.478) 3.176 5.217 ( 0.433 2.778 -1.478) 3.176 5.387 ( 3.384 -3.409 6.473) 8.060 5.387 ( 3.384 3.409 6.473) 8.060 5.472 ( -5.062 -4.418 3.990) 7.814 5.472 ( -5.062 4.418 3.990) 7.814 5.927 ( 1.539 -2.107 0.277) 2.624 5.927 ( 1.539 2.107 0.277) 2.624 5.942 ( 0.119 -1.547 1.088) 1.895 5.942 ( 0.119 1.547 1.088) 1.895 6.052 ( 1.170 -0.081 1.108) 1.614 6.052 ( 1.170 0.081 1.108) 1.614 6.095 ( -2.341 -1.916 -0.105) 3.028 6.095 ( -2.341 1.916 -0.105) 3.028 6.370 ( 1.878 -3.700 -0.590) 4.191 6.370 ( 1.878 3.700 -0.590) 4.191 6.401 ( -1.404 -2.232 -0.445) 2.674 6.401 ( -1.404 2.232 -0.445) 2.674 6.475 ( 3.911 -1.497 -2.354) 4.804 6.475 ( 3.911 1.497 -2.354) 4.804 6.541 ( -2.304 -3.495 -3.361) 5.368 6.541 ( -2.304 3.495 -3.361) 5.368 7.037 ( 8.785 -2.177 1.847) 9.237 7.037 ( 8.785 2.177 1.847) 9.237 7.210 ( -8.078 -1.606 0.705) 8.266 7.210 ( -8.078 1.606 0.705) 8.266 7.222 ( 4.001 -0.471 -3.291) 5.202 7.222 ( 4.001 0.471 -3.291) 5.202 7.286 ( -2.266 -0.492 -0.805) 2.454 7.286 ( -2.266 0.492 -0.805) 2.454 10.053 ( 2.453 -2.536 1.006) 3.668 10.053 ( 2.453 2.536 1.006) 3.668 10.117 ( -3.061 -2.409 1.661) 4.235 10.117 ( -3.061 2.409 1.661) 4.235 10.201 ( 0.722 -0.611 -1.275) 1.588 10.201 ( 0.722 0.611 -1.275) 1.588 10.236 ( -1.617 -1.625 0.984) 2.495 10.236 ( -1.617 1.625 0.984) 2.495 10.365 ( 1.064 -2.965 -0.747) 3.238 10.365 ( 1.064 2.965 -0.747) 3.238 10.375 ( 0.843 -2.407 -1.609) 3.015 10.375 ( 0.843 2.407 -1.609) 3.015 10.518 ( 3.591 -1.737 0.793) 4.067 10.518 ( 3.591 1.737 0.793) 4.067 10.597 ( -3.260 -1.046 -1.651) 3.801 10.597 ( -3.260 1.046 -1.651) 3.801 10.822 ( 5.112 -2.927 3.150) 6.679 10.822 ( 5.112 2.927 3.150) 6.679 10.907 ( -2.763 -4.599 2.502) 5.920 10.907 ( -2.763 4.599 2.502) 5.920 11.028 ( 2.086 -4.699 -0.793) 5.203 11.028 ( 2.086 4.699 -0.793) 5.203 11.081 ( -3.176 -4.704 1.929) 5.995 11.081 ( -3.176 4.704 1.929) 5.995 11.278 ( 2.802 -3.344 -1.587) 4.642 11.278 ( 2.802 3.344 -1.587) 4.642 11.363 ( -4.818 -0.210 -2.842) 5.598 11.363 ( -4.818 0.210 -2.842) 5.598 11.553 ( 3.974 -4.419 0.032) 5.944 11.553 ( 3.974 4.419 0.032) 5.944 11.631 ( -3.809 -5.319 -1.371) 6.684 11.631 ( -3.809 5.319 -1.371) 6.684 11.967 ( 1.706 -0.895 4.977) 5.337 11.967 ( 1.706 0.895 4.977) 5.337 12.012 ( -2.470 -1.560 4.665) 5.505 12.012 ( -2.470 1.560 4.665) 5.505 12.390 ( 4.509 -1.088 -1.167) 4.783 12.390 ( 4.509 1.088 -1.167) 4.783 12.456 ( -2.353 -1.700 -2.775) 4.016 12.456 ( -2.353 1.700 -2.775) 4.016 20.178 ( 2.905 -1.511 1.678) 3.680 20.178 ( 2.905 1.511 1.678) 3.680 20.250 ( -3.950 -1.137 4.508) 6.101 20.250 ( -3.950 1.137 4.508) 6.101 20.417 ( 3.356 -2.393 -2.093) 4.622 20.417 ( 3.356 2.393 -2.093) 4.622 20.470 ( -2.381 -4.747 -0.719) 5.359 20.470 ( -2.381 4.747 -0.719) 5.359 20.819 ( 3.206 -4.533 2.350) 6.029 20.819 ( 3.206 4.533 2.350) 6.029 20.860 ( -0.805 -5.438 1.980) 5.843 20.860 ( -0.805 5.438 1.980) 5.843 20.971 ( 0.661 -0.961 -0.507) 1.272 20.971 ( 0.661 0.961 -0.507) 1.272 21.009 ( -2.775 -2.181 0.007) 3.529 21.009 ( -2.775 2.181 0.007) 3.529 21.642 ( 1.047 -10.103 0.858) 10.193 21.642 ( 1.047 10.103 0.858) 10.193 21.698 ( -4.515 -7.864 1.361) 9.169 21.698 ( -4.515 7.864 1.361) 9.169 22.425 ( 7.051 -7.765 -3.800) 11.156 22.425 ( 7.051 7.765 -3.800) 11.156 22.562 ( -6.514 -7.124 -6.063) 11.399 22.562 ( -6.514 7.124 -6.063) 11.399 25.196 ( 0.252 -0.446 0.994) 1.118 25.196 ( 0.252 0.446 0.994) 1.118 25.202 ( -0.394 -0.147 1.217) 1.287 25.202 ( -0.394 0.147 1.217) 1.287 25.276 ( 1.105 -1.301 0.065) 1.708 25.276 ( 1.105 1.301 0.065) 1.708 25.295 ( -0.771 -1.977 0.081) 2.123 25.295 ( -0.771 1.977 0.081) 2.123 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 0.000 16.861) 16.861 0.802 ( 0.000 0.000 20.541) 20.541 0.839 ( 0.000 0.000 -17.492) 17.492 1.154 ( 0.000 0.000 -16.868) 16.868 1.243 ( 0.000 0.000 11.053) 11.053 1.305 ( 0.000 0.000 2.944) 2.944 1.353 ( 0.000 0.000 2.306) 2.306 1.420 ( 0.000 0.000 -5.194) 5.194 1.481 ( 0.000 0.000 0.349) 0.349 1.523 ( 0.000 0.000 -8.140) 8.140 1.548 ( 0.000 0.000 5.220) 5.220 1.563 ( 0.000 0.000 16.413) 16.413 1.647 ( 0.000 0.000 6.546) 6.546 1.688 ( 0.000 0.000 3.478) 3.478 1.691 ( 0.000 0.000 1.895) 1.895 1.763 ( 0.000 0.000 -4.712) 4.712 1.826 ( 0.000 0.000 -2.320) 2.320 1.838 ( 0.000 0.000 0.673) 0.673 1.885 ( 0.000 0.000 0.203) 0.203 1.901 ( 0.000 0.000 -1.517) 1.517 1.914 ( 0.000 0.000 -2.919) 2.919 2.097 ( 0.000 0.000 1.766) 1.766 2.113 ( 0.000 0.000 -11.193) 11.193 2.146 ( 0.000 0.000 -1.941) 1.941 2.284 ( 0.000 0.000 6.330) 6.330 2.333 ( 0.000 0.000 0.348) 0.348 2.336 ( 0.000 0.000 -0.808) 0.808 2.343 ( 0.000 0.000 -1.645) 1.645 2.372 ( 0.000 0.000 2.363) 2.363 2.406 ( 0.000 0.000 5.561) 5.561 2.429 ( 0.000 0.000 -0.321) 0.321 2.466 ( 0.000 0.000 3.342) 3.342 2.472 ( 0.000 0.000 1.328) 1.328 2.508 ( 0.000 0.000 0.698) 0.698 2.536 ( 0.000 0.000 0.294) 0.294 2.570 ( 0.000 0.000 -2.912) 2.912 2.647 ( 0.000 0.000 3.201) 3.201 2.656 ( 0.000 0.000 0.739) 0.739 2.665 ( 0.000 0.000 -5.505) 5.505 2.710 ( 0.000 0.000 -10.554) 10.554 2.865 ( 0.000 0.000 1.655) 1.655 2.891 ( 0.000 0.000 4.118) 4.118 2.895 ( 0.000 0.000 6.518) 6.518 2.896 ( 0.000 0.000 -3.323) 3.323 2.966 ( 0.000 0.000 5.396) 5.396 2.975 ( 0.000 0.000 -2.916) 2.916 2.996 ( 0.000 0.000 -3.862) 3.862 3.066 ( 0.000 0.000 -3.342) 3.342 3.071 ( 0.000 0.000 -0.014) 0.014 3.076 ( 0.000 0.000 -0.531) 0.531 3.107 ( 0.000 0.000 -0.800) 0.800 3.115 ( 0.000 0.000 -3.640) 3.640 3.179 ( 0.000 0.000 -0.684) 0.684 3.217 ( 0.000 0.000 3.003) 3.003 3.235 ( 0.000 0.000 -3.708) 3.708 3.238 ( 0.000 0.000 -0.201) 0.201 3.293 ( 0.000 0.000 3.906) 3.906 3.313 ( 0.000 0.000 0.588) 0.588 3.325 ( 0.000 0.000 0.583) 0.583 3.406 ( 0.000 0.000 -5.411) 5.411 3.463 ( 0.000 0.000 -0.625) 0.625 3.477 ( 0.000 0.000 -2.053) 2.053 3.508 ( 0.000 0.000 -0.583) 0.583 3.515 ( 0.000 0.000 -1.731) 1.731 3.673 ( 0.000 0.000 0.758) 0.758 3.674 ( 0.000 0.000 1.240) 1.240 3.683 ( 0.000 0.000 0.134) 0.134 3.705 ( 0.000 0.000 -1.978) 1.978 3.916 ( 0.000 0.000 -1.053) 1.053 3.923 ( 0.000 0.000 -2.065) 2.065 3.981 ( 0.000 0.000 -0.057) 0.057 4.002 ( 0.000 0.000 -2.010) 2.010 4.289 ( 0.000 0.000 2.826) 2.826 4.309 ( 0.000 0.000 1.149) 1.149 4.323 ( 0.000 0.000 1.895) 1.895 4.344 ( 0.000 0.000 -0.154) 0.154 4.479 ( 0.000 0.000 1.424) 1.424 4.491 ( 0.000 0.000 0.191) 0.191 4.538 ( 0.000 0.000 1.498) 1.498 4.572 ( 0.000 0.000 -1.795) 1.795 4.758 ( 0.000 0.000 0.093) 0.093 4.782 ( 0.000 0.000 -2.651) 2.651 4.822 ( 0.000 0.000 -0.998) 0.998 4.823 ( 0.000 0.000 -1.008) 1.008 4.958 ( 0.000 0.000 0.447) 0.447 4.974 ( 0.000 0.000 -1.297) 1.297 5.079 ( 0.000 0.000 1.529) 1.529 5.117 ( 0.000 0.000 -2.071) 2.071 5.128 ( 0.000 0.000 3.610) 3.610 5.147 ( 0.000 0.000 0.427) 0.427 5.193 ( 0.000 0.000 1.870) 1.870 5.233 ( 0.000 0.000 3.421) 3.421 5.267 ( 0.000 0.000 -0.091) 0.091 5.302 ( 0.000 0.000 -8.040) 8.040 5.359 ( 0.000 0.000 6.620) 6.620 5.437 ( 0.000 0.000 -2.100) 2.100 5.824 ( 0.000 0.000 1.275) 1.275 5.842 ( 0.000 0.000 -0.935) 0.935 5.859 ( 0.000 0.000 -0.016) 0.016 5.875 ( 0.000 0.000 -1.360) 1.360 6.076 ( 0.000 0.000 1.909) 1.909 6.096 ( 0.000 0.000 0.075) 0.075 6.114 ( 0.000 0.000 4.709) 4.709 6.204 ( 0.000 0.000 -4.820) 4.820 6.369 ( 0.000 0.000 0.043) 0.043 6.383 ( 0.000 0.000 -0.867) 0.867 6.394 ( 0.000 0.000 1.756) 1.756 6.437 ( 0.000 0.000 -2.973) 2.973 6.448 ( 0.000 0.000 2.914) 2.914 6.507 ( 0.000 0.000 -2.343) 2.343 6.587 ( 0.000 0.000 6.313) 6.313 6.695 ( 0.000 0.000 -4.720) 4.720 6.888 ( 0.000 0.000 1.750) 1.750 6.919 ( 0.000 0.000 2.251) 2.251 6.959 ( 0.000 0.000 -5.411) 5.411 6.992 ( 0.000 0.000 -5.099) 5.099 7.343 ( 0.000 0.000 2.813) 2.813 7.352 ( 0.000 0.000 2.236) 2.236 7.380 ( 0.000 0.000 -0.821) 0.821 7.390 ( 0.000 0.000 -2.268) 2.268 10.049 ( 0.000 0.000 2.699) 2.699 10.104 ( 0.000 0.000 -0.529) 0.529 10.112 ( 0.000 0.000 -1.342) 1.342 10.117 ( 0.000 0.000 -4.553) 4.553 10.201 ( 0.000 0.000 4.616) 4.616 10.208 ( 0.000 0.000 2.450) 2.450 10.298 ( 0.000 0.000 -1.821) 1.821 10.304 ( 0.000 0.000 -4.379) 4.379 10.316 ( 0.000 0.000 2.528) 2.528 10.340 ( 0.000 0.000 1.493) 1.493 10.373 ( 0.000 0.000 3.868) 3.868 10.384 ( 0.000 0.000 1.210) 1.210 10.407 ( 0.000 0.000 -1.306) 1.306 10.472 ( 0.000 0.000 -8.095) 8.095 10.530 ( 0.000 0.000 -0.970) 0.970 10.535 ( 0.000 0.000 -2.024) 2.024 10.720 ( 0.000 0.000 7.125) 7.125 10.744 ( 0.000 0.000 3.108) 3.108 10.795 ( 0.000 0.000 -3.003) 3.003 10.840 ( 0.000 0.000 -5.597) 5.597 10.990 ( 0.000 0.000 13.511) 13.511 11.097 ( 0.000 0.000 6.813) 6.813 11.161 ( 0.000 0.000 0.761) 0.761 11.198 ( 0.000 0.000 -3.772) 3.772 11.245 ( 0.000 0.000 1.849) 1.849 11.311 ( 0.000 0.000 -7.975) 7.975 11.326 ( 0.000 0.000 2.752) 2.752 11.364 ( 0.000 0.000 -1.020) 1.020 11.435 ( 0.000 0.000 2.192) 2.192 11.565 ( 0.000 0.000 -10.848) 10.848 11.634 ( 0.000 0.000 11.349) 11.349 11.787 ( 0.000 0.000 -5.436) 5.436 11.976 ( 0.000 0.000 1.277) 1.277 12.016 ( 0.000 0.000 -2.839) 2.839 12.176 ( 0.000 0.000 5.610) 5.610 12.285 ( 0.000 0.000 -5.324) 5.324 12.292 ( 0.000 0.000 3.291) 3.291 12.361 ( 0.000 0.000 -3.786) 3.786 12.394 ( 0.000 0.000 6.249) 6.249 12.494 ( 0.000 0.000 -4.446) 4.446 20.018 ( 0.000 0.000 0.222) 0.222 20.032 ( 0.000 0.000 -1.105) 1.105 20.241 ( 0.000 0.000 3.511) 3.511 20.298 ( 0.000 0.000 -1.100) 1.100 20.407 ( 0.000 0.000 -0.333) 0.333 20.414 ( 0.000 0.000 -1.531) 1.531 20.630 ( 0.000 0.000 3.544) 3.544 20.631 ( 0.000 0.000 -1.224) 1.224 20.655 ( 0.000 0.000 0.347) 0.347 20.659 ( 0.000 0.000 -3.062) 3.062 20.849 ( 0.000 0.000 4.896) 4.896 20.966 ( 0.000 0.000 -7.309) 7.309 20.992 ( 0.000 0.000 7.672) 7.672 21.051 ( 0.000 0.000 -0.505) 0.505 21.131 ( 0.000 0.000 7.875) 7.875 21.186 ( 0.000 0.000 7.578) 7.578 21.222 ( 0.000 0.000 -1.212) 1.212 21.439 ( 0.000 0.000 -16.719) 16.719 22.007 ( 0.000 0.000 1.759) 1.759 22.050 ( 0.000 0.000 -2.722) 2.722 22.473 ( 0.000 0.000 11.099) 11.099 22.486 ( 0.000 0.000 -1.272) 1.272 22.492 ( 0.000 0.000 -2.037) 2.037 22.679 ( 0.000 0.000 -10.760) 10.760 25.140 ( 0.000 0.000 0.071) 0.071 25.144 ( 0.000 0.000 -0.377) 0.377 25.210 ( 0.000 0.000 0.849) 0.849 25.219 ( 0.000 0.000 -0.093) 0.093 25.246 ( 0.000 0.000 0.852) 0.852 25.259 ( 0.000 0.000 -0.617) 0.617 25.373 ( 0.000 0.000 1.236) 1.236 25.386 ( 0.000 0.000 0.076) 0.076 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 9.815 0.000 14.972) 17.902 0.881 ( 8.561 0.000 0.792) 8.597 0.969 ( 9.705 0.000 -0.308) 9.710 1.186 ( -0.281 0.000 -3.846) 3.857 1.280 ( 5.194 0.000 3.461) 6.242 1.331 ( 0.782 0.000 -0.415) 0.885 1.360 ( 0.822 0.000 0.197) 0.845 1.398 ( -2.487 0.000 -2.939) 3.850 1.464 ( -0.858 0.000 -0.872) 1.223 1.500 ( -1.638 0.000 -7.008) 7.197 1.572 ( -5.281 0.000 4.371) 6.855 1.591 ( -0.375 0.000 4.264) 4.280 1.646 ( -2.380 0.000 0.628) 2.462 1.677 ( -0.127 0.000 -4.254) 4.256 1.685 ( 3.012 0.000 4.575) 5.477 1.779 ( 1.795 0.000 -4.747) 5.075 1.803 ( 6.226 0.000 7.406) 9.675 1.815 ( 1.600 0.000 0.457) 1.664 1.888 ( 0.222 0.000 -1.751) 1.766 1.917 ( -0.654 0.000 0.239) 0.696 2.010 ( 4.676 0.000 4.095) 6.215 2.055 ( -3.526 0.000 -0.018) 3.526 2.063 ( -3.693 0.000 1.190) 3.880 2.197 ( 9.156 0.000 -4.177) 10.064 2.271 ( 1.993 0.000 7.661) 7.916 2.331 ( -1.137 0.000 3.941) 4.101 2.346 ( -0.836 0.000 2.018) 2.185 2.376 ( -2.643 0.000 -1.635) 3.108 2.400 ( -4.499 0.000 0.104) 4.500 2.407 ( 5.410 0.000 -0.056) 5.410 2.461 ( 6.166 0.000 -4.392) 7.570 2.463 ( 6.450 0.000 1.796) 6.696 2.550 ( 0.468 0.000 0.413) 0.624 2.551 ( 7.640 0.000 -1.831) 7.856 2.576 ( 2.311 0.000 3.104) 3.870 2.589 ( 1.182 0.000 1.420) 1.847 2.678 ( 2.632 0.000 -3.031) 4.014 2.685 ( 3.663 0.000 -2.598) 4.491 2.694 ( 2.678 0.000 1.923) 3.297 2.750 ( 3.554 0.000 -2.162) 4.160 2.859 ( -0.248 0.000 -0.931) 0.963 2.859 ( -0.480 0.000 -3.273) 3.308 2.924 ( 1.565 0.000 3.172) 3.537 2.938 ( 1.918 0.000 2.179) 2.903 2.954 ( -1.590 0.000 3.923) 4.234 2.972 ( -1.123 0.000 -0.437) 1.205 2.986 ( 1.164 0.000 -3.552) 3.738 3.037 ( -3.269 0.000 -0.301) 3.283 3.054 ( -2.362 0.000 -2.151) 3.194 3.074 ( -0.359 0.000 -3.135) 3.156 3.107 ( -0.117 0.000 -1.330) 1.335 3.122 ( 1.536 0.000 -1.413) 2.087 3.174 ( -1.118 0.000 -0.596) 1.267 3.183 ( -4.265 0.000 2.201) 4.799 3.233 ( -0.445 0.000 -0.669) 0.803 3.244 ( -0.240 0.000 -4.108) 4.115 3.256 ( -3.891 0.000 0.797) 3.972 3.261 ( -5.154 0.000 -0.079) 5.155 3.293 ( -0.885 0.000 2.546) 2.696 3.374 ( -3.760 0.000 -3.968) 5.467 3.427 ( -9.253 0.000 -0.871) 9.294 3.430 ( -8.763 0.000 -1.657) 8.918 3.466 ( 0.147 0.000 -1.039) 1.050 3.476 ( -0.847 0.000 -0.931) 1.259 3.573 ( -7.895 0.000 1.623) 8.060 3.599 ( -4.546 0.000 -0.849) 4.625 3.656 ( 1.138 0.000 -0.232) 1.162 3.656 ( 0.845 0.000 -0.213) 0.872 3.820 ( -15.459 0.000 4.616) 16.133 3.823 ( -7.287 0.000 -0.214) 7.290 3.858 ( -5.262 0.000 -3.031) 6.072 3.929 ( -8.990 0.000 -5.694) 10.641 4.240 ( -2.723 0.000 1.064) 2.924 4.248 ( -0.971 0.000 0.116) 0.978 4.380 ( 1.769 0.000 -0.183) 1.779 4.390 ( 1.276 0.000 -1.024) 1.636 4.486 ( 0.121 0.000 1.996) 2.000 4.492 ( 0.961 0.000 1.555) 1.827 4.571 ( -2.650 0.000 -0.260) 2.662 4.587 ( 1.181 0.000 -2.040) 2.357 4.826 ( 5.170 0.000 0.819) 5.234 4.847 ( 5.808 0.000 -1.530) 6.007 4.874 ( 6.188 0.000 1.294) 6.322 4.909 ( 7.629 0.000 -1.927) 7.869 4.969 ( 1.060 0.000 0.439) 1.147 4.976 ( -0.161 0.000 -0.258) 0.304 5.052 ( -2.128 0.000 0.890) 2.307 5.085 ( -1.188 0.000 -2.470) 2.741 5.099 ( -2.585 0.000 2.355) 3.497 5.130 ( -3.025 0.000 -0.977) 3.179 5.201 ( 0.332 0.000 3.808) 3.822 5.258 ( 3.967 0.000 0.943) 4.078 5.301 ( 2.632 0.000 1.239) 2.909 5.334 ( 2.062 0.000 -4.597) 5.038 5.359 ( -0.098 0.000 7.044) 7.044 5.460 ( 0.917 0.000 -4.268) 4.365 5.845 ( 2.256 0.000 0.922) 2.437 5.855 ( 2.074 0.000 -0.415) 2.115 5.905 ( 4.127 0.000 0.071) 4.127 5.915 ( 4.298 0.000 -0.731) 4.359 6.063 ( -1.774 0.000 2.580) 3.131 6.095 ( -0.828 0.000 -0.457) 0.946 6.125 ( 0.371 0.000 5.257) 5.270 6.218 ( 0.658 0.000 -4.292) 4.342 6.389 ( -0.793 0.000 0.447) 0.910 6.390 ( 1.679 0.000 -0.297) 1.705 6.404 ( 1.133 0.000 0.464) 1.224 6.410 ( -1.630 0.000 1.300) 2.085 6.448 ( 1.603 0.000 -1.995) 2.560 6.480 ( -1.813 0.000 -2.949) 3.461 6.571 ( -2.197 0.000 4.741) 5.225 6.660 ( -5.183 0.000 -4.738) 7.022 6.922 ( 4.028 0.000 3.494) 5.332 6.977 ( 6.760 0.000 3.582) 7.651 7.016 ( 5.341 0.000 -6.297) 8.257 7.053 ( 5.515 0.000 -4.471) 7.100 7.304 ( -3.794 0.000 1.126) 3.957 7.322 ( -3.059 0.000 -0.682) 3.134 7.352 ( -2.874 0.000 1.320) 3.162 7.367 ( -2.340 0.000 -0.531) 2.399 10.049 ( 0.457 0.000 2.825) 2.861 10.097 ( 0.247 0.000 -2.255) 2.269 10.143 ( 2.307 0.000 -0.038) 2.308 10.163 ( 1.960 0.000 -1.735) 2.617 10.164 ( -1.143 0.000 3.439) 3.624 10.199 ( -1.271 0.000 -0.508) 1.369 10.258 ( 0.294 0.000 -1.017) 1.059 10.266 ( -2.546 0.000 -2.396) 3.496 10.308 ( -2.849 0.000 1.723) 3.329 10.319 ( -2.764 0.000 2.607) 3.800 10.357 ( 0.930 0.000 0.533) 1.072 10.411 ( 2.124 0.000 -3.214) 3.853 10.447 ( -1.408 0.000 -3.222) 3.516 10.479 ( 1.060 0.000 -2.410) 2.633 10.542 ( 2.921 0.000 5.429) 6.165 10.637 ( 5.924 0.000 -4.678) 7.548 10.669 ( -2.128 0.000 0.901) 2.311 10.700 ( -4.358 0.000 -2.704) 5.129 10.827 ( 6.513 0.000 5.009) 8.216 10.917 ( 4.946 0.000 -4.473) 6.669 10.942 ( -4.242 0.000 11.716) 12.460 11.113 ( -4.355 0.000 -2.647) 5.096 11.146 ( 1.111 0.000 9.298) 9.364 11.210 ( 1.507 0.000 1.753) 2.312 11.222 ( 2.382 0.000 -1.459) 2.793 11.310 ( -3.968 0.000 -4.702) 6.153 11.363 ( 3.275 0.000 -1.550) 3.624 11.432 ( 6.556 0.000 -1.106) 6.649 11.457 ( 1.615 0.000 1.242) 2.037 11.492 ( -5.209 0.000 -7.094) 8.801 11.619 ( -1.416 0.000 10.923) 11.015 11.775 ( -1.669 0.000 -5.860) 6.093 11.990 ( 1.524 0.000 1.370) 2.049 12.019 ( 0.151 0.000 -2.599) 2.603 12.153 ( -2.207 0.000 5.034) 5.496 12.203 ( -5.985 0.000 2.605) 6.527 12.329 ( 2.996 0.000 1.416) 3.313 12.362 ( 0.881 0.000 -3.019) 3.145 12.439 ( 1.616 0.000 -0.019) 1.616 12.475 ( -1.841 0.000 -3.631) 4.071 20.071 ( 5.197 0.000 1.341) 5.367 20.091 ( 5.787 0.000 -0.673) 5.826 20.254 ( 1.475 0.000 4.096) 4.354 20.302 ( 0.256 0.000 0.200) 0.325 20.384 ( -2.145 0.000 -0.180) 2.153 20.409 ( -0.460 0.000 -2.614) 2.654 20.583 ( -4.121 0.000 0.484) 4.150 20.594 ( -3.321 0.000 -1.311) 3.570 20.659 ( 1.694 0.000 3.096) 3.529 20.724 ( 3.005 0.000 -1.766) 3.486 20.831 ( -1.280 0.000 1.146) 1.718 20.884 ( -6.465 0.000 -4.790) 8.047 20.944 ( -3.161 0.000 6.811) 7.509 21.006 ( -3.215 0.000 -0.765) 3.305 21.115 ( -2.736 0.000 4.294) 5.092 21.147 ( -4.605 0.000 0.499) 4.632 21.299 ( 7.729 0.000 7.647) 10.873 21.512 ( 7.004 0.000 -14.494) 16.097 21.994 ( -7.595 0.000 1.976) 7.848 22.019 ( -1.044 0.000 -1.072) 1.496 22.376 ( -3.008 0.000 3.720) 4.784 22.444 ( 0.259 0.000 -4.905) 4.912 22.542 ( 0.602 0.000 6.352) 6.380 22.705 ( -0.129 0.000 -9.789) 9.790 25.145 ( 0.527 0.000 0.156) 0.550 25.149 ( 0.501 0.000 -0.273) 0.571 25.197 ( -0.934 0.000 0.606) 1.114 25.203 ( -1.138 0.000 0.003) 1.138 25.258 ( 0.950 0.000 1.289) 1.601 25.278 ( 1.398 0.000 -0.796) 1.609 25.345 ( -2.281 0.000 2.104) 3.103 25.369 ( -1.545 0.000 -0.410) 1.598 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 14.058 0.000 12.459) 18.784 1.101 ( 12.539 0.000 0.799) 12.565 1.112 ( -9.804 0.000 8.703) 13.109 1.152 ( 9.089 0.000 -7.364) 11.698 1.296 ( 0.404 0.000 0.176) 0.441 1.303 ( -6.517 0.000 0.663) 6.551 1.339 ( -1.131 0.000 -3.206) 3.400 1.362 ( -5.578 0.000 -8.778) 10.401 1.454 ( -2.747 0.000 -0.913) 2.895 1.463 ( -1.868 0.000 1.349) 2.304 1.469 ( -0.391 0.000 -2.716) 2.744 1.482 ( -4.376 0.000 -1.211) 4.541 1.663 ( 5.503 0.000 2.133) 5.902 1.728 ( 0.484 0.000 3.176) 3.213 1.733 ( 3.024 0.000 -3.779) 4.840 1.796 ( -1.840 0.000 -3.843) 4.261 1.839 ( -0.678 0.000 -0.504) 0.845 1.845 ( -0.105 0.000 -0.655) 0.664 1.881 ( -3.467 0.000 0.964) 3.598 1.892 ( -2.297 0.000 -0.635) 2.383 2.071 ( 7.901 0.000 -0.123) 7.902 2.091 ( 9.554 0.000 -2.087) 9.779 2.180 ( 4.682 0.000 9.714) 10.784 2.243 ( -7.440 0.000 0.370) 7.449 2.264 ( -2.132 0.000 8.311) 8.580 2.293 ( -5.455 0.000 3.802) 6.649 2.362 ( 2.094 0.000 1.098) 2.365 2.416 ( 1.171 0.000 -3.942) 4.113 2.497 ( 8.306 0.000 3.041) 8.845 2.504 ( 15.678 0.000 1.843) 15.786 2.534 ( 6.788 0.000 0.202) 6.791 2.554 ( 2.840 0.000 3.410) 4.438 2.599 ( 0.697 0.000 -0.293) 0.756 2.603 ( 2.443 0.000 -2.724) 3.659 2.669 ( 0.378 0.000 3.227) 3.249 2.693 ( 3.449 0.000 0.493) 3.484 2.698 ( 4.859 0.000 3.629) 6.064 2.741 ( 0.447 0.000 -0.929) 1.031 2.771 ( 2.805 0.000 3.316) 4.343 2.800 ( -0.964 0.000 -0.497) 1.084 2.818 ( -6.319 0.000 1.808) 6.573 2.845 ( 2.626 0.000 -0.961) 2.796 2.913 ( -1.583 0.000 1.220) 1.999 2.930 ( -3.593 0.000 2.205) 4.216 2.940 ( -1.352 0.000 -1.805) 2.255 2.958 ( -1.354 0.000 -0.523) 1.451 2.986 ( 0.158 0.000 -2.192) 2.197 2.990 ( -4.253 0.000 -2.288) 4.830 3.005 ( -3.377 0.000 -1.593) 3.734 3.079 ( 2.884 0.000 -6.678) 7.274 3.095 ( -2.448 0.000 -0.470) 2.493 3.102 ( 0.952 0.000 1.049) 1.416 3.104 ( -6.371 0.000 0.662) 6.405 3.138 ( 0.146 0.000 -4.016) 4.018 3.194 ( 3.390 0.000 -3.671) 4.997 3.199 ( 2.142 0.000 -4.141) 4.662 3.213 ( -3.650 0.000 -0.331) 3.665 3.222 ( -2.360 0.000 -1.076) 2.594 3.260 ( -1.755 0.000 -0.897) 1.971 3.261 ( -4.067 0.000 -2.035) 4.548 3.322 ( -1.565 0.000 -0.978) 1.846 3.337 ( 0.896 0.000 -0.926) 1.288 3.406 ( -11.058 0.000 3.758) 11.679 3.445 ( -3.866 0.000 -0.898) 3.969 3.482 ( 0.574 0.000 1.698) 1.792 3.531 ( -1.021 0.000 -3.414) 3.564 3.533 ( -7.242 0.000 4.071) 8.307 3.620 ( -9.739 0.000 -4.435) 10.701 3.711 ( 3.240 0.000 0.439) 3.269 3.737 ( 0.951 0.000 -2.039) 2.250 3.769 ( -3.250 0.000 -1.450) 3.558 3.771 ( -2.793 0.000 -2.509) 3.754 4.237 ( 2.509 0.000 0.426) 2.545 4.261 ( 2.661 0.000 -2.064) 3.368 4.328 ( -5.847 0.000 0.178) 5.850 4.345 ( -4.717 0.000 -1.884) 5.080 4.496 ( 0.784 0.000 2.658) 2.771 4.517 ( -1.740 0.000 2.219) 2.820 4.538 ( 2.936 0.000 -2.172) 3.652 4.580 ( -1.287 0.000 -4.238) 4.429 4.910 ( 3.058 0.000 1.944) 3.624 4.935 ( 3.120 0.000 -1.094) 3.306 4.948 ( -1.250 0.000 1.817) 2.205 4.973 ( -0.184 0.000 -0.951) 0.969 5.002 ( 1.432 0.000 0.790) 1.635 5.013 ( 1.829 0.000 -0.399) 1.872 5.045 ( -2.675 0.000 0.238) 2.686 5.056 ( -2.888 0.000 -1.255) 3.149 5.068 ( 6.787 0.000 5.076) 8.475 5.165 ( 7.328 0.000 -4.539) 8.620 5.179 ( -3.304 0.000 5.732) 6.616 5.280 ( -3.036 0.000 -4.456) 5.392 5.342 ( 1.314 0.000 3.857) 4.075 5.355 ( -0.287 0.000 5.989) 5.996 5.391 ( 3.613 0.000 -1.484) 3.906 5.448 ( -2.014 0.000 -3.993) 4.472 5.912 ( 4.385 0.000 1.523) 4.642 5.930 ( 5.359 0.000 0.089) 5.359 5.995 ( -2.958 0.000 2.511) 3.880 6.000 ( 4.502 0.000 1.701) 4.813 6.042 ( -3.761 0.000 -0.630) 3.814 6.042 ( 6.426 0.000 -0.112) 6.427 6.098 ( -3.445 0.000 5.284) 6.307 6.182 ( -5.404 0.000 -1.741) 5.678 6.370 ( 0.192 0.000 2.384) 2.392 6.389 ( -1.223 0.000 0.070) 1.225 6.421 ( 1.429 0.000 -1.938) 2.408 6.433 ( 1.000 0.000 -3.961) 4.085 6.462 ( 0.489 0.000 0.402) 0.633 6.493 ( 2.508 0.000 -3.004) 3.913 6.508 ( -3.508 0.000 0.628) 3.563 6.552 ( -4.310 0.000 -4.347) 6.121 7.045 ( 7.976 0.000 4.729) 9.273 7.122 ( 6.962 0.000 -0.420) 6.974 7.152 ( 7.897 0.000 -2.781) 8.373 7.168 ( 4.582 0.000 -1.084) 4.709 7.202 ( -5.586 0.000 1.394) 5.757 7.242 ( -5.093 0.000 -2.389) 5.625 7.276 ( -4.659 0.000 0.935) 4.752 7.290 ( -5.652 0.000 -0.550) 5.679 10.077 ( 2.176 0.000 3.724) 4.313 10.114 ( -1.632 0.000 3.668) 4.015 10.125 ( 2.468 0.000 -1.357) 2.816 10.165 ( -1.392 0.000 -0.949) 1.685 10.178 ( 0.352 0.000 -0.610) 0.704 10.205 ( 0.127 0.000 -1.888) 1.892 10.228 ( -4.548 0.000 1.198) 4.703 10.234 ( -2.560 0.000 1.852) 3.160 10.292 ( 4.275 0.000 -0.828) 4.355 10.323 ( 3.794 0.000 -3.098) 4.898 10.364 ( -0.537 0.000 -0.184) 0.568 10.390 ( -3.960 0.000 -4.346) 5.880 10.471 ( 3.235 0.000 -0.742) 3.319 10.497 ( 2.182 0.000 -1.887) 2.885 10.555 ( -2.723 0.000 -0.576) 2.783 10.556 ( -5.772 0.000 -1.424) 5.945 10.701 ( 5.728 0.000 6.702) 8.816 10.820 ( 8.402 0.000 -4.990) 9.772 10.831 ( -6.710 0.000 9.358) 11.515 10.963 ( -4.911 0.000 -3.574) 6.074 10.979 ( 8.013 0.000 3.831) 8.882 11.072 ( 4.926 0.000 -5.257) 7.204 11.104 ( -4.338 0.000 6.525) 7.835 11.199 ( -6.391 0.000 -2.967) 7.047 11.287 ( 3.988 0.000 2.408) 4.658 11.293 ( 4.260 0.000 -0.460) 4.285 11.367 ( -4.971 0.000 -3.360) 6.000 11.377 ( -3.232 0.000 -1.760) 3.680 11.512 ( 4.437 0.000 4.863) 6.583 11.584 ( -2.484 0.000 7.504) 7.905 11.590 ( 7.404 0.000 -2.970) 7.978 11.712 ( -4.875 0.000 -5.654) 7.465 12.031 ( 1.640 0.000 0.725) 1.793 12.036 ( 3.061 0.000 1.623) 3.465 12.095 ( -4.761 0.000 4.453) 6.519 12.099 ( -3.187 0.000 3.436) 4.686 12.384 ( 2.553 0.000 -1.358) 2.892 12.393 ( 2.213 0.000 -2.361) 3.236 12.431 ( -2.412 0.000 -2.258) 3.304 12.436 ( -1.676 0.000 -1.382) 2.173 20.200 ( 7.196 0.000 4.354) 8.410 20.221 ( 6.013 0.000 2.996) 6.718 20.291 ( -0.091 0.000 6.642) 6.643 20.295 ( -1.804 0.000 4.069) 4.451 20.358 ( 2.763 0.000 -4.426) 5.217 20.405 ( 0.653 0.000 -4.778) 4.823 20.470 ( -6.116 0.000 -1.979) 6.429 20.494 ( -7.555 0.000 -3.707) 8.415 20.715 ( 4.056 0.000 2.236) 4.632 20.759 ( 1.199 0.000 -1.687) 2.070 20.797 ( -3.389 0.000 1.555) 3.729 20.798 ( -2.422 0.000 0.051) 2.422 20.924 ( 2.358 0.000 3.110) 3.902 20.968 ( 0.668 0.000 -1.382) 1.535 21.023 ( -6.865 0.000 1.580) 7.045 21.033 ( -4.870 0.000 0.753) 4.928 21.506 ( 12.887 0.000 7.596) 14.959 21.690 ( 10.771 0.000 -11.287) 15.602 21.770 ( -13.666 0.000 6.278) 15.039 21.901 ( -9.984 0.000 -7.281) 12.357 22.410 ( 5.034 0.000 5.294) 7.305 22.506 ( -3.946 0.000 6.260) 7.400 22.529 ( 6.595 0.000 -7.595) 10.059 22.650 ( -5.108 0.000 -8.551) 9.960 25.160 ( 1.025 0.000 0.290) 1.065 25.163 ( 0.880 0.000 0.047) 0.881 25.180 ( -0.882 0.000 0.392) 0.965 25.181 ( -1.107 0.000 0.222) 1.129 25.278 ( 1.093 0.000 1.765) 2.076 25.304 ( -1.731 0.000 2.229) 2.822 25.305 ( 1.429 0.000 -1.075) 1.788 25.335 ( -1.713 0.000 -1.019) 1.994 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.000 20.630 7.190) 21.847 0.871 ( 0.000 6.093 18.285) 19.273 0.994 ( 0.000 10.924 -9.291) 14.341 1.193 ( 0.000 2.668 -15.790) 16.014 1.262 ( 0.000 2.064 11.219) 11.407 1.289 ( 0.000 -1.887 9.691) 9.873 1.401 ( 0.000 5.092 0.098) 5.093 1.411 ( 0.000 -0.060 -2.889) 2.890 1.416 ( 0.000 -2.819 4.136) 5.005 1.530 ( 0.000 -3.349 11.172) 11.663 1.549 ( 0.000 0.675 -8.857) 8.882 1.573 ( 0.000 -0.907 -3.472) 3.589 1.617 ( 0.000 -1.696 0.906) 1.923 1.684 ( 0.000 0.887 1.817) 2.022 1.743 ( 0.000 5.040 1.328) 5.212 1.794 ( 0.000 2.534 -1.642) 3.020 1.796 ( 0.000 -0.787 6.022) 6.073 1.854 ( 0.000 -3.410 1.406) 3.689 1.856 ( 0.000 -0.034 -0.451) 0.453 1.904 ( 0.000 -0.291 -1.413) 1.442 1.921 ( 0.000 1.242 0.862) 1.512 2.031 ( 0.000 -5.107 1.645) 5.365 2.127 ( 0.000 -1.724 -5.655) 5.912 2.133 ( 0.000 1.456 -10.207) 10.310 2.267 ( 0.000 0.222 5.668) 5.672 2.332 ( 0.000 -0.092 0.423) 0.433 2.335 ( 0.000 0.162 -0.941) 0.955 2.349 ( 0.000 0.656 -0.467) 0.805 2.390 ( 0.000 -0.423 1.684) 1.736 2.423 ( 0.000 1.444 -0.209) 1.459 2.487 ( 0.000 5.457 6.809) 8.726 2.487 ( 0.000 -1.416 3.195) 3.494 2.497 ( 0.000 -2.642 1.863) 3.232 2.529 ( 0.000 3.219 2.123) 3.856 2.532 ( 0.000 -0.781 2.459) 2.580 2.595 ( 0.000 4.471 -3.822) 5.882 2.645 ( 0.000 -0.031 2.812) 2.813 2.650 ( 0.000 -0.382 -5.324) 5.337 2.666 ( 0.000 0.653 -0.266) 0.705 2.706 ( 0.000 -0.122 -7.992) 7.993 2.715 ( 0.000 -7.780 6.521) 10.152 2.824 ( 0.000 -3.605 -0.124) 3.607 2.850 ( 0.000 -2.141 -3.629) 4.213 2.884 ( 0.000 -5.012 -8.986) 10.290 2.917 ( 0.000 -8.328 -2.911) 8.822 2.955 ( 0.000 -3.011 -5.420) 6.200 2.956 ( 0.000 -0.324 4.317) 4.329 2.972 ( 0.000 -3.237 1.239) 3.466 3.056 ( 0.000 0.068 0.132) 0.148 3.103 ( 0.000 2.048 -2.350) 3.117 3.118 ( 0.000 1.823 4.247) 4.621 3.158 ( 0.000 -3.868 3.506) 5.221 3.192 ( 0.000 1.814 -1.177) 2.162 3.203 ( 0.000 0.819 -1.027) 1.314 3.212 ( 0.000 0.736 -2.557) 2.661 3.234 ( 0.000 -2.180 -4.871) 5.337 3.313 ( 0.000 1.424 2.419) 2.807 3.322 ( 0.000 0.427 1.515) 1.574 3.358 ( 0.000 -1.406 -1.063) 1.763 3.370 ( 0.000 -2.899 -3.189) 4.309 3.433 ( 0.000 -0.075 1.262) 1.264 3.474 ( 0.000 0.613 2.605) 2.676 3.485 ( 0.000 1.980 -3.237) 3.795 3.530 ( 0.000 -0.463 -1.935) 1.990 3.661 ( 0.000 -0.915 0.197) 0.936 3.665 ( 0.000 -1.044 0.501) 1.158 3.687 ( 0.000 0.582 -1.541) 1.647 3.700 ( 0.000 -0.309 -2.930) 2.946 3.956 ( 0.000 2.664 1.226) 2.933 3.979 ( 0.000 3.499 -1.206) 3.701 3.979 ( 0.000 -0.000 1.197) 1.197 4.016 ( 0.000 1.073 -2.252) 2.495 4.271 ( 0.000 -0.763 2.343) 2.464 4.287 ( 0.000 -1.013 0.867) 1.333 4.307 ( 0.000 -1.383 2.263) 2.652 4.335 ( 0.000 -1.338 -0.476) 1.421 4.505 ( 0.000 1.394 2.217) 2.619 4.529 ( 0.000 -0.716 1.930) 2.059 4.530 ( 0.000 2.239 -0.135) 2.243 4.566 ( 0.000 -0.384 -1.613) 1.658 4.739 ( 0.000 -0.421 -0.848) 0.947 4.751 ( 0.000 -0.892 -2.305) 2.472 4.802 ( 0.000 -1.842 -0.984) 2.088 4.807 ( 0.000 -1.467 -1.529) 2.119 5.009 ( 0.000 3.147 -0.083) 3.148 5.012 ( 0.000 3.292 -0.359) 3.311 5.063 ( 0.000 -1.235 1.349) 1.829 5.097 ( 0.000 -1.187 -2.303) 2.591 5.131 ( 0.000 -0.280 0.469) 0.546 5.139 ( 0.000 -0.744 -0.555) 0.928 5.180 ( 0.000 -3.089 2.377) 3.898 5.202 ( 0.000 -3.395 0.111) 3.396 5.279 ( 0.000 8.040 6.982) 10.649 5.422 ( 0.000 7.402 -8.009) 10.906 5.435 ( 0.000 3.674 6.319) 7.309 5.501 ( 0.000 2.999 -1.572) 3.386 5.832 ( 0.000 1.439 2.391) 2.790 5.867 ( 0.000 0.843 1.329) 1.574 5.886 ( 0.000 3.643 -3.149) 4.815 5.911 ( 0.000 3.611 -2.219) 4.239 6.055 ( 0.000 -1.585 1.763) 2.370 6.085 ( 0.000 -1.031 -1.157) 1.550 6.101 ( 0.000 -1.481 4.349) 4.594 6.182 ( 0.000 -2.502 -4.152) 4.847 6.372 ( 0.000 0.144 0.215) 0.259 6.383 ( 0.000 -0.012 0.107) 0.108 6.389 ( 0.000 -0.515 2.097) 2.159 6.424 ( 0.000 -1.315 -1.745) 2.185 6.438 ( 0.000 -0.511 2.239) 2.297 6.495 ( 0.000 -0.824 -2.555) 2.685 6.510 ( 0.000 -5.634 5.217) 7.678 6.605 ( 0.000 -6.661 -4.436) 8.003 6.890 ( 0.000 0.168 2.479) 2.485 6.906 ( 0.000 -0.805 3.471) 3.563 6.967 ( 0.000 0.631 -5.498) 5.534 6.989 ( 0.000 -0.280 -5.360) 5.367 7.345 ( 0.000 0.126 2.550) 2.554 7.349 ( 0.000 -0.177 2.223) 2.231 7.380 ( 0.000 0.003 -1.107) 1.107 7.387 ( 0.000 -0.233 -2.046) 2.059 10.040 ( 0.000 -0.573 2.527) 2.591 10.072 ( 0.000 -2.023 0.345) 2.052 10.099 ( 0.000 -1.169 -2.278) 2.561 10.107 ( 0.000 -0.914 -4.498) 4.590 10.207 ( 0.000 0.380 3.571) 3.592 10.227 ( 0.000 1.437 1.650) 2.188 10.265 ( 0.000 -3.204 3.624) 4.838 10.282 ( 0.000 0.453 -1.743) 1.800 10.306 ( 0.000 -3.800 0.771) 3.877 10.307 ( 0.000 0.006 -4.355) 4.355 10.360 ( 0.000 -0.677 0.549) 0.872 10.376 ( 0.000 -0.999 -1.970) 2.209 10.484 ( 0.000 7.033 2.636) 7.510 10.545 ( 0.000 3.880 5.130) 6.432 10.573 ( 0.000 7.457 -5.949) 9.539 10.639 ( 0.000 5.463 -3.753) 6.628 10.714 ( 0.000 -0.594 6.330) 6.358 10.801 ( 0.000 1.914 8.772) 8.978 10.842 ( 0.000 0.092 -6.579) 6.579 10.913 ( 0.000 1.320 0.905) 1.600 10.959 ( 0.000 7.048 2.716) 7.553 11.077 ( 0.000 -4.818 -0.208) 4.822 11.111 ( 0.000 0.679 7.497) 7.527 11.200 ( 0.000 -0.040 -2.101) 2.102 11.255 ( 0.000 -3.106 -4.299) 5.304 11.276 ( 0.000 0.161 -4.643) 4.646 11.286 ( 0.000 -3.303 2.021) 3.872 11.355 ( 0.000 -1.322 -5.186) 5.352 11.474 ( 0.000 3.026 3.580) 4.687 11.583 ( 0.000 1.509 -7.481) 7.632 11.588 ( 0.000 -4.022 10.173) 10.940 11.736 ( 0.000 -4.428 -5.818) 7.312 11.996 ( 0.000 2.281 2.836) 3.640 12.045 ( 0.000 2.578 -2.166) 3.367 12.146 ( 0.000 -2.690 5.189) 5.845 12.216 ( 0.000 -5.206 -1.207) 5.344 12.295 ( 0.000 -0.145 3.142) 3.145 12.365 ( 0.000 -2.491 6.752) 7.197 12.372 ( 0.000 1.638 -4.427) 4.721 12.474 ( 0.000 -1.886 -4.898) 5.249 20.055 ( 0.000 3.259 0.382) 3.282 20.079 ( 0.000 3.921 -2.160) 4.476 20.208 ( 0.000 -2.852 2.198) 3.601 20.269 ( 0.000 -3.848 -3.661) 5.311 20.415 ( 0.000 2.190 2.311) 3.184 20.449 ( 0.000 4.097 -0.578) 4.137 20.591 ( 0.000 -4.047 6.907) 8.005 20.656 ( 0.000 3.832 4.150) 5.649 20.673 ( 0.000 -0.554 -1.441) 1.544 20.766 ( 0.000 6.509 -6.992) 9.553 20.812 ( 0.000 -0.033 1.632) 1.632 20.857 ( 0.000 -5.135 -3.509) 6.219 21.005 ( 0.000 0.001 9.019) 9.019 21.093 ( 0.000 1.708 0.832) 1.900 21.105 ( 0.000 -2.218 7.031) 7.373 21.185 ( 0.000 -3.677 -1.207) 3.870 21.375 ( 0.000 12.754 -0.925) 12.787 21.476 ( 0.000 5.936 -11.302) 12.766 21.895 ( 0.000 -10.572 1.373) 10.661 21.937 ( 0.000 -9.371 -2.904) 9.811 22.440 ( 0.000 -2.427 10.959) 11.224 22.452 ( 0.000 -2.710 1.934) 3.329 22.519 ( 0.000 2.188 -4.622) 5.114 22.639 ( 0.000 -3.188 -10.166) 10.654 25.157 ( 0.000 1.506 0.045) 1.506 25.162 ( 0.000 1.640 -0.449) 1.700 25.231 ( 0.000 -1.415 0.739) 1.596 25.232 ( 0.000 1.967 1.250) 2.330 25.243 ( 0.000 -1.448 -0.719) 1.617 25.247 ( 0.000 2.458 -0.257) 2.472 25.334 ( 0.000 -2.638 2.477) 3.619 25.365 ( 0.000 -2.183 -0.838) 2.338 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 5.847 18.150 8.737) 20.975 0.960 ( 7.382 5.813 12.582) 15.703 1.073 ( 6.705 8.155 -6.743) 12.527 1.193 ( -1.022 0.488 2.823) 3.041 1.287 ( 4.838 0.347 -4.740) 6.782 1.339 ( 1.252 -0.361 4.276) 4.470 1.388 ( -2.706 -0.760 -2.190) 3.563 1.401 ( -1.049 4.730 -0.459) 4.867 1.425 ( 0.323 -1.205 1.155) 1.700 1.507 ( -1.481 -1.546 -1.980) 2.916 1.551 ( 1.450 -3.506 1.279) 4.004 1.610 ( -1.398 2.346 0.880) 2.869 1.629 ( -3.020 1.699 -4.631) 5.784 1.659 ( 2.572 -0.921 -1.690) 3.213 1.756 ( 0.540 3.790 1.571) 4.138 1.807 ( 0.860 1.638 -2.642) 3.226 1.828 ( 4.508 1.999 6.229) 7.945 1.843 ( 3.386 1.165 1.819) 4.016 1.896 ( 1.935 -0.154 -0.287) 1.962 1.928 ( 0.978 1.607 0.107) 1.884 1.951 ( 2.777 -4.225 3.884) 6.376 2.024 ( -3.109 0.033 1.547) 3.473 2.065 ( 1.218 -0.142 -0.689) 1.407 2.181 ( 5.634 -1.654 -3.432) 6.801 2.262 ( -0.151 -0.818 6.789) 6.839 2.324 ( -2.132 -1.250 4.231) 4.900 2.363 ( 0.631 -0.992 -1.948) 2.275 2.388 ( -1.828 -0.108 0.118) 1.835 2.399 ( 0.475 0.671 -0.719) 1.092 2.416 ( 0.037 1.388 0.574) 1.503 2.463 ( 2.648 1.393 0.758) 3.087 2.481 ( 5.086 1.706 0.219) 5.369 2.534 ( 0.885 -2.644 4.369) 5.183 2.569 ( -1.794 0.594 -0.766) 2.039 2.587 ( 6.292 2.530 0.973) 6.851 2.620 ( 4.792 0.873 0.398) 4.887 2.658 ( 3.387 0.146 -3.481) 4.859 2.684 ( 3.876 -2.528 1.916) 5.008 2.703 ( 1.527 -0.846 -0.165) 1.754 2.722 ( 1.409 -0.994 -0.653) 1.844 2.765 ( 4.178 -2.982 -1.812) 5.444 2.811 ( -1.571 -3.742 -7.153) 8.224 2.852 ( 2.810 -2.806 1.125) 4.128 2.901 ( 1.158 -2.077 -3.077) 3.889 2.922 ( -0.616 -7.655 -2.512) 8.081 2.957 ( 0.728 -2.028 -5.137) 5.571 2.989 ( 2.340 -0.230 3.470) 4.191 2.997 ( 1.500 -2.748 1.175) 3.344 3.030 ( -1.349 -0.020 0.600) 1.477 3.075 ( -1.185 -0.433 -1.800) 2.198 3.106 ( -1.088 2.370 1.831) 3.186 3.150 ( -2.198 0.628 0.186) 2.293 3.163 ( -1.980 0.823 -1.548) 2.645 3.180 ( -2.306 -0.728 -0.885) 2.575 3.236 ( 0.671 1.138 -2.574) 2.893 3.244 ( -0.249 0.091 -3.183) 3.194 3.290 ( -2.340 0.214 1.296) 2.684 3.296 ( -3.478 1.521 1.073) 3.945 3.328 ( -4.057 -0.193 1.595) 4.363 3.369 ( -1.707 -0.717 -2.260) 2.921 3.411 ( -6.528 -0.491 -0.299) 6.553 3.420 ( -4.335 0.941 -0.668) 4.486 3.455 ( -2.445 0.255 -0.817) 2.590 3.477 ( -3.324 -0.346 -1.873) 3.831 3.557 ( -7.424 -0.939 1.399) 7.613 3.565 ( -5.761 -2.482 -0.135) 6.275 3.600 ( -3.468 -1.930 -1.125) 4.126 3.642 ( -1.125 -1.411 -3.984) 4.373 3.821 ( -14.508 0.608 4.765) 15.283 3.859 ( -9.410 0.695 2.694) 9.812 3.900 ( -6.329 3.129 -2.928) 7.643 3.938 ( -8.796 0.670 -4.833) 10.059 4.252 ( -0.350 1.516 0.914) 1.804 4.259 ( -0.126 1.307 0.147) 1.321 4.361 ( 2.537 -1.946 0.739) 3.282 4.378 ( 2.613 -1.773 -0.995) 3.311 4.492 ( -2.178 0.731 1.239) 2.610 4.502 ( -1.232 0.756 0.790) 1.648 4.551 ( -2.964 -1.768 -0.238) 3.460 4.559 ( -0.074 -2.133 -1.341) 2.520 4.803 ( 5.155 -0.527 1.086) 5.294 4.831 ( 6.749 0.260 -1.413) 6.900 4.865 ( 6.066 -0.950 0.809) 6.193 4.903 ( 7.976 -0.945 -2.598) 8.441 5.002 ( -0.391 1.540 0.213) 1.603 5.013 ( 0.022 2.548 -0.607) 2.620 5.052 ( -0.601 0.187 1.797) 1.904 5.097 ( 0.120 2.108 -2.126) 2.996 5.114 ( -2.465 -0.523 0.966) 2.699 5.136 ( -0.658 0.113 -0.819) 1.057 5.179 ( 0.951 -1.627 3.439) 3.921 5.218 ( 2.554 -2.679 -0.495) 3.734 5.330 ( 3.925 5.767 4.895) 8.522 5.425 ( 0.069 6.383 -3.794) 7.425 5.443 ( 0.621 4.260 5.580) 7.048 5.524 ( 0.903 3.285 -3.054) 4.575 5.852 ( 2.446 0.970 1.413) 2.987 5.879 ( 0.410 2.233 -1.532) 2.739 5.908 ( 3.705 0.240 1.030) 3.853 5.942 ( 2.625 2.393 -1.682) 3.930 6.053 ( -0.590 -0.485 1.862) 2.013 6.083 ( -0.520 -1.081 -0.324) 1.242 6.115 ( 0.461 -1.093 3.548) 3.741 6.193 ( 0.177 -2.720 -3.800) 4.677 6.375 ( -0.229 -0.827 0.072) 0.862 6.383 ( -0.893 -1.678 2.874) 3.446 6.389 ( 0.194 -0.122 -1.115) 1.138 6.408 ( -0.671 -0.433 1.056) 1.324 6.431 ( 0.817 -1.792 -0.701) 2.091 6.468 ( -0.859 -0.595 -1.032) 1.469 6.513 ( -0.821 -3.587 1.773) 4.085 6.591 ( -2.671 -5.355 -4.774) 7.655 6.930 ( 4.441 0.737 3.629) 5.783 6.967 ( 6.325 -0.832 3.674) 7.361 7.020 ( 5.107 0.458 -5.757) 7.709 7.047 ( 5.330 -0.536 -4.766) 7.171 7.311 ( -3.427 0.573 0.941) 3.600 7.326 ( -2.876 0.321 -0.260) 2.905 7.345 ( -2.987 -0.577 0.926) 3.180 7.361 ( -2.885 -0.639 -0.637) 3.023 10.040 ( 0.496 -0.431 2.465) 2.551 10.086 ( 0.980 -0.834 -0.978) 1.616 10.100 ( 1.404 -2.240 -0.669) 2.727 10.144 ( 2.317 -2.236 -3.395) 4.679 10.183 ( -1.677 1.538 2.868) 3.661 10.216 ( -0.985 1.579 0.513) 1.930 10.242 ( -1.447 -0.983 0.119) 1.754 10.264 ( -1.079 -0.512 -1.959) 2.294 10.317 ( 0.734 -0.131 0.319) 0.811 10.335 ( -0.468 0.205 -0.938) 1.068 10.355 ( -0.073 0.624 3.130) 3.192 10.391 ( 3.075 -1.979 -1.024) 3.797 10.470 ( -0.655 3.097 0.045) 3.165 10.530 ( -2.871 3.843 -4.431) 6.531 10.598 ( 0.451 4.319 5.181) 6.760 10.656 ( 2.696 2.762 0.427) 3.883 10.702 ( -0.163 1.209 0.933) 1.536 10.778 ( -3.180 3.967 -6.809) 8.497 10.846 ( 2.985 0.261 8.552) 9.062 10.931 ( -1.163 4.611 5.823) 7.518 10.981 ( 4.873 2.724 -3.802) 6.754 11.039 ( -3.207 -3.746 0.440) 4.951 11.135 ( 0.295 -1.360 5.370) 5.547 11.220 ( 1.119 -0.603 1.529) 1.988 11.238 ( 0.281 1.251 -5.030) 5.190 11.283 ( 0.921 -1.918 -5.052) 5.482 11.331 ( 1.080 -2.774 -0.162) 2.981 11.362 ( 0.840 -4.742 -0.775) 4.877 11.489 ( 1.935 2.392 0.995) 3.234 11.543 ( -2.178 2.491 -3.135) 4.558 11.585 ( -0.577 -2.092 6.713) 7.055 11.719 ( -1.808 -4.692 -5.953) 7.792 12.006 ( 1.159 1.970 3.185) 3.920 12.049 ( 0.259 2.529 -1.382) 2.893 12.133 ( -1.371 -1.849 5.127) 5.619 12.174 ( -3.580 -2.740 2.801) 5.307 12.322 ( 2.575 -0.385 1.827) 3.181 12.372 ( 0.308 1.021 -3.829) 3.975 12.391 ( 1.211 -3.444 2.242) 4.284 12.458 ( -1.533 -1.745 -4.543) 5.103 20.098 ( 4.303 2.477 1.652) 5.232 20.132 ( 5.078 3.241 -1.529) 6.215 20.231 ( 2.377 -2.084 2.107) 3.799 20.290 ( 1.997 -2.421 -2.899) 4.272 20.402 ( -1.723 1.808 1.377) 2.852 20.417 ( -2.579 3.103 0.308) 4.046 20.539 ( -4.836 -3.269 4.908) 7.626 20.624 ( -4.370 -2.124 -3.081) 5.753 20.688 ( 2.454 4.508 4.197) 6.631 20.785 ( 1.682 5.148 -5.378) 7.633 20.835 ( 1.739 0.688 0.766) 2.021 20.860 ( 0.376 -0.782 -2.203) 2.367 20.962 ( -3.139 0.993 6.938) 7.679 21.027 ( -4.224 1.829 0.409) 4.621 21.095 ( -2.765 -1.974 4.523) 5.657 21.140 ( -4.942 -2.614 -0.283) 5.598 21.408 ( 4.034 9.982 2.446) 11.041 21.534 ( 5.779 4.005 -10.503) 12.639 21.890 ( -3.160 -9.576 2.296) 10.342 21.928 ( -0.967 -8.217 -1.522) 8.413 22.390 ( -3.222 0.730 4.928) 5.933 22.414 ( -1.002 -2.218 -1.449) 2.833 22.507 ( -1.749 -1.981 1.050) 2.843 22.636 ( -1.580 -5.562 -9.289) 10.942 25.165 ( 0.718 1.644 0.165) 1.802 25.169 ( 0.720 1.804 -0.307) 1.966 25.211 ( -0.833 0.900 0.929) 1.538 25.222 ( -0.879 0.948 -0.166) 1.304 25.255 ( 1.054 0.250 1.014) 1.484 25.271 ( 1.329 -0.203 -0.629) 1.484 25.322 ( -1.177 -1.823 2.320) 3.176 25.351 ( -1.278 -1.731 -0.809) 2.298 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 8.525 12.803 8.533) 17.590 1.118 ( 7.027 1.655 9.172) 11.673 1.173 ( -1.116 2.263 6.729) 7.186 1.221 ( 7.131 5.161 -8.734) 12.400 1.284 ( -5.542 -1.334 2.547) 6.243 1.335 ( -1.494 0.084 -5.566) 5.763 1.344 ( -1.593 -0.025 -2.020) 2.573 1.380 ( -2.963 3.111 -6.660) 7.926 1.397 ( 1.451 -1.490 3.913) 4.431 1.489 ( -0.697 1.053 -2.608) 2.897 1.511 ( -5.334 6.968 -2.303) 9.072 1.543 ( -2.938 5.711 -2.137) 6.768 1.644 ( 4.686 -2.236 3.778) 6.421 1.724 ( -2.638 -0.742 4.052) 4.892 1.737 ( 4.463 -1.693 -5.281) 7.118 1.818 ( -1.093 1.095 -5.409) 5.626 1.855 ( -0.280 0.130 2.411) 2.431 1.885 ( -3.022 1.667 2.825) 4.459 1.903 ( -1.081 4.456 -1.378) 4.788 1.914 ( -0.830 2.267 0.127) 2.417 2.049 ( 9.170 -0.833 1.844) 9.390 2.095 ( 9.376 -0.060 -2.147) 9.619 2.182 ( 3.971 0.078 5.849) 7.070 2.222 ( -4.863 -2.794 1.054) 5.707 2.249 ( -1.812 -1.163 6.334) 6.690 2.305 ( -4.730 1.151 3.443) 5.962 2.348 ( 0.508 -0.733 0.156) 0.906 2.387 ( -1.896 -2.450 -1.941) 3.656 2.407 ( 10.547 -4.335 3.336) 11.881 2.481 ( 2.493 -4.586 0.546) 5.248 2.512 ( -0.942 -5.092 1.095) 5.293 2.557 ( 1.314 -1.830 0.585) 2.328 2.586 ( 8.784 2.548 3.553) 9.812 2.594 ( 4.857 2.308 0.032) 5.378 2.668 ( 2.611 0.934 0.372) 2.798 2.680 ( 0.689 -1.031 -1.501) 1.947 2.716 ( 1.777 -0.211 1.627) 2.418 2.737 ( 2.451 0.359 -1.032) 2.683 2.776 ( 0.360 -2.461 -0.240) 2.499 2.796 ( -2.088 0.282 -0.702) 2.221 2.805 ( 2.626 -0.115 2.868) 3.891 2.855 ( 8.252 0.258 -3.366) 8.916 2.895 ( 3.473 -1.652 2.010) 4.340 2.910 ( 0.920 -1.261 0.875) 1.789 2.924 ( 0.731 -0.042 -1.044) 1.275 2.952 ( -5.616 1.510 -0.550) 5.842 2.990 ( -2.611 -0.000 -0.658) 2.692 3.013 ( 1.047 0.888 0.541) 1.476 3.029 ( -2.696 0.588 -2.198) 3.527 3.061 ( -3.084 -1.871 -1.495) 3.905 3.074 ( -2.120 -1.077 -2.956) 3.794 3.091 ( -1.078 0.765 -3.827) 4.049 3.125 ( 1.362 0.332 -1.613) 2.137 3.138 ( 0.754 0.377 -1.273) 1.527 3.164 ( -1.331 -1.478 1.379) 2.420 3.216 ( -4.350 -0.447 -0.947) 4.474 3.220 ( -3.431 -0.201 -0.102) 3.438 3.231 ( -3.876 -0.764 0.507) 3.983 3.242 ( -2.478 -0.981 -2.731) 3.816 3.275 ( -1.668 2.359 -4.250) 5.139 3.338 ( 0.621 1.009 -0.325) 1.229 3.344 ( -3.057 1.264 -1.211) 3.522 3.402 ( -7.282 -1.136 2.208) 7.694 3.430 ( -3.157 -1.534 -1.073) 3.671 3.466 ( -0.120 -0.013 3.272) 3.274 3.518 ( -5.874 -0.267 4.607) 7.470 3.541 ( -0.840 0.832 -3.222) 3.432 3.608 ( -2.229 -2.073 -1.067) 3.226 3.645 ( -1.025 -2.556 -0.611) 2.821 3.710 ( -0.382 -2.918 -3.587) 4.640 3.727 ( -7.895 -2.604 -2.380) 8.647 3.792 ( -5.748 -0.455 -4.859) 7.540 4.276 ( 2.900 3.426 0.022) 4.488 4.287 ( 2.988 2.524 -1.135) 4.073 4.353 ( -3.698 1.675 0.025) 4.059 4.366 ( -4.017 2.078 -1.519) 4.771 4.466 ( -0.178 -2.433 2.069) 3.199 4.478 ( -0.663 -3.113 1.527) 3.530 4.510 ( 0.565 -2.793 -1.670) 3.303 4.540 ( -1.544 -3.553 -3.896) 5.494 4.895 ( 3.674 0.227 2.843) 4.651 4.927 ( 1.863 1.700 0.598) 2.592 4.958 ( 1.802 -0.289 0.588) 1.917 4.967 ( -0.657 0.353 -1.723) 1.878 5.018 ( 1.166 0.281 0.554) 1.321 5.024 ( 1.011 0.080 -0.374) 1.081 5.050 ( -0.644 -0.018 0.387) 0.752 5.074 ( -2.139 -0.475 -0.965) 2.395 5.119 ( 4.018 4.253 3.089) 6.616 5.179 ( 5.717 1.294 -2.250) 6.278 5.189 ( -0.793 0.898 4.501) 4.658 5.261 ( -0.107 -1.300 -1.968) 2.361 5.396 ( 1.978 4.460 3.495) 6.002 5.415 ( -0.712 5.551 3.512) 6.607 5.451 ( 1.070 4.165 0.506) 4.330 5.504 ( -2.829 3.575 -2.781) 5.340 5.917 ( 3.559 -0.002 1.152) 3.741 5.929 ( 4.523 -0.280 0.371) 4.547 5.980 ( 0.145 -1.844 1.042) 2.123 5.987 ( 1.318 -1.067 0.954) 1.946 6.048 ( 0.960 1.408 0.708) 1.845 6.053 ( 0.301 0.535 -0.271) 0.671 6.095 ( -2.491 -0.370 2.847) 3.801 6.151 ( -4.759 -2.696 -1.278) 5.617 6.359 ( 0.282 -0.608 2.080) 2.186 6.375 ( -0.742 -0.434 0.225) 0.888 6.400 ( 0.473 -1.306 -2.544) 2.898 6.407 ( 0.150 -1.826 -2.386) 3.009 6.453 ( 1.348 -0.927 0.473) 1.703 6.476 ( 0.431 -1.475 -0.298) 1.565 6.490 ( -0.485 -1.468 -2.170) 2.664 6.524 ( -3.042 -2.588 -4.017) 5.665 7.056 ( 7.866 1.037 4.150) 8.954 7.113 ( 7.580 -0.979 1.761) 7.843 7.144 ( 7.107 -0.255 -4.072) 8.195 7.164 ( 5.801 -0.440 -2.395) 6.291 7.209 ( -6.640 0.723 1.663) 6.883 7.242 ( -5.410 0.092 -1.478) 5.609 7.271 ( -4.749 -0.652 -0.085) 4.795 7.277 ( -5.611 -1.001 -0.516) 5.723 10.072 ( 2.793 -0.033 3.167) 4.223 10.122 ( 1.729 0.744 -0.372) 1.918 10.130 ( 1.059 -1.039 3.014) 3.359 10.141 ( -0.900 -0.718 -0.116) 1.157 10.179 ( -1.005 -0.464 -1.955) 2.246 10.187 ( -1.572 -0.383 -0.796) 1.804 10.197 ( -1.098 -1.455 0.306) 1.849 10.239 ( -2.576 -0.692 -2.308) 3.527 10.320 ( 1.041 2.252 0.934) 2.651 10.343 ( -0.642 0.754 2.534) 2.721 10.370 ( 3.300 4.402 -2.353) 5.983 10.442 ( -1.745 1.580 -5.124) 5.638 10.474 ( 1.462 1.258 0.371) 1.964 10.516 ( 5.196 -1.533 -2.826) 6.110 10.549 ( -4.138 0.600 5.186) 6.661 10.631 ( -5.468 -0.447 -2.392) 5.985 10.736 ( 3.669 5.322 3.897) 7.548 10.795 ( 0.301 3.576 4.180) 5.509 10.855 ( 1.735 1.514 -2.159) 3.157 10.939 ( -3.387 0.112 -4.206) 5.401 11.007 ( 4.183 0.489 5.782) 7.154 11.092 ( 5.714 1.317 -3.209) 6.684 11.099 ( -3.637 -1.391 4.490) 5.943 11.192 ( -3.997 -0.237 -5.266) 6.615 11.268 ( 2.129 -1.367 2.869) 3.826 11.304 ( 2.204 0.180 -0.387) 2.245 11.328 ( -3.058 -5.018 1.511) 6.067 11.343 ( -1.331 -2.459 -1.428) 3.140 11.536 ( 1.341 2.216 1.056) 2.797 11.553 ( 1.896 -0.668 2.067) 2.883 11.586 ( 2.242 -1.193 -0.067) 2.540 11.665 ( -3.791 -3.836 -5.272) 7.542 12.043 ( 2.464 1.414 3.297) 4.352 12.059 ( 1.128 1.769 2.207) 3.045 12.094 ( -2.420 -0.102 4.899) 5.465 12.107 ( -3.000 0.358 3.309) 4.481 12.370 ( 2.007 -0.932 -1.322) 2.577 12.386 ( 1.178 -0.670 -2.852) 3.158 12.395 ( -0.603 -2.396 -0.828) 2.606 12.421 ( -2.104 -1.630 -3.445) 4.353 20.206 ( 6.075 0.960 4.323) 7.518 20.247 ( 6.052 1.357 2.689) 6.760 20.288 ( 0.488 0.439 3.736) 3.793 20.328 ( 0.697 1.347 2.180) 2.656 20.351 ( -0.586 -0.713 -0.001) 0.923 20.377 ( -1.786 0.409 -3.018) 3.531 20.436 ( -3.524 -2.298 -1.751) 4.557 20.506 ( -7.133 -1.560 -5.728) 9.281 20.758 ( 4.618 4.908 4.400) 8.048 20.825 ( 1.748 5.423 -1.702) 5.947 20.848 ( -1.895 3.735 1.050) 4.319 20.864 ( -0.100 3.467 -0.191) 3.474 20.932 ( 1.585 0.900 2.280) 2.919 20.967 ( -0.911 0.433 -0.681) 1.217 21.015 ( -4.435 -1.506 0.811) 4.753 21.019 ( -6.265 -0.564 0.223) 6.295 21.540 ( 9.191 3.746 6.478) 11.853 21.679 ( 7.121 -0.234 -5.987) 9.306 21.748 ( -8.322 -2.183 3.835) 9.420 21.857 ( -7.030 -5.107 -5.426) 10.245 22.379 ( 2.354 -1.639 3.380) 4.433 22.446 ( -2.746 -4.237 2.546) 5.655 22.465 ( 3.921 -5.128 -5.454) 8.451 22.568 ( -5.012 -6.748 -8.232) 11.765 25.182 ( 0.936 1.779 0.544) 2.082 25.187 ( 1.028 1.997 0.002) 2.246 25.198 ( -0.637 1.570 0.841) 1.891 25.206 ( -0.830 1.759 -0.002) 1.945 25.274 ( 0.947 -0.209 1.371) 1.679 25.294 ( -0.156 -0.839 0.809) 1.176 25.298 ( 0.128 -0.719 0.169) 0.749 25.323 ( -1.483 -1.172 -0.959) 2.120 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 0.000 -4.448 11.366) 12.205 1.004 ( 0.000 4.448 11.366) 12.205 1.178 ( 0.000 -5.556 -4.143) 6.931 1.178 ( 0.000 5.556 -4.143) 6.931 1.297 ( 0.000 -1.478 9.708) 9.820 1.297 ( 0.000 1.478 9.708) 9.820 1.421 ( 0.000 -3.297 -0.642) 3.359 1.421 ( 0.000 3.297 -0.642) 3.359 1.442 ( 0.000 -4.241 0.616) 4.286 1.442 ( 0.000 4.241 0.616) 4.286 1.553 ( 0.000 -0.709 -8.862) 8.890 1.553 ( 0.000 0.709 -8.862) 8.890 1.704 ( 0.000 -6.766 2.083) 7.079 1.704 ( 0.000 6.766 2.083) 7.079 1.763 ( 0.000 -6.235 -1.525) 6.419 1.763 ( 0.000 6.235 -1.525) 6.419 1.840 ( 0.000 -0.412 1.092) 1.167 1.840 ( 0.000 0.412 1.092) 1.167 1.855 ( 0.000 -3.202 3.517) 4.757 1.855 ( 0.000 3.202 3.517) 4.757 1.948 ( 0.000 -2.602 4.514) 5.210 1.948 ( 0.000 2.602 4.514) 5.210 2.120 ( 0.000 -2.339 -7.095) 7.471 2.120 ( 0.000 2.339 -7.095) 7.471 2.322 ( 0.000 -2.753 3.807) 4.698 2.322 ( 0.000 2.753 3.807) 4.698 2.347 ( 0.000 -2.234 3.601) 4.237 2.347 ( 0.000 2.234 3.601) 4.237 2.383 ( 0.000 -0.155 -0.154) 0.219 2.383 ( 0.000 0.155 -0.154) 0.219 2.450 ( 0.000 -2.324 -5.073) 5.580 2.450 ( 0.000 2.324 -5.073) 5.580 2.532 ( 0.000 -0.249 7.112) 7.117 2.532 ( 0.000 0.249 7.112) 7.117 2.597 ( 0.000 -3.821 7.662) 8.562 2.597 ( 0.000 3.821 7.662) 8.562 2.674 ( 0.000 -1.401 -6.535) 6.683 2.674 ( 0.000 1.401 -6.535) 6.683 2.697 ( 0.000 -1.031 -2.039) 2.285 2.697 ( 0.000 1.031 -2.039) 2.285 2.714 ( 0.000 -5.679 -1.400) 5.849 2.714 ( 0.000 5.679 -1.400) 5.849 2.802 ( 0.000 -2.469 -7.032) 7.453 2.802 ( 0.000 2.469 -7.032) 7.453 2.909 ( 0.000 -2.146 -2.853) 3.570 2.909 ( 0.000 2.146 -2.853) 3.570 2.911 ( 0.000 -1.481 -4.011) 4.276 2.911 ( 0.000 1.481 -4.011) 4.276 3.085 ( 0.000 -2.762 3.558) 4.504 3.085 ( 0.000 2.762 3.558) 4.504 3.155 ( 0.000 -2.567 -0.063) 2.568 3.155 ( 0.000 2.567 -0.063) 2.568 3.164 ( 0.000 -2.484 0.405) 2.517 3.164 ( 0.000 2.484 0.405) 2.517 3.225 ( 0.000 -1.027 -2.675) 2.866 3.225 ( 0.000 1.027 -2.675) 2.866 3.332 ( 0.000 -0.518 -1.063) 1.183 3.332 ( 0.000 0.518 -1.063) 1.183 3.336 ( 0.000 -0.242 -1.558) 1.577 3.336 ( 0.000 0.242 -1.558) 1.577 3.471 ( 0.000 -1.922 2.949) 3.520 3.471 ( 0.000 1.922 2.949) 3.520 3.519 ( 0.000 -0.710 -0.436) 0.833 3.519 ( 0.000 0.710 -0.436) 0.833 3.650 ( 0.000 -0.112 -0.085) 0.141 3.650 ( 0.000 0.112 -0.085) 0.141 3.695 ( 0.000 -0.206 -3.452) 3.458 3.695 ( 0.000 0.206 -3.452) 3.458 3.982 ( 0.000 -0.046 2.636) 2.636 3.982 ( 0.000 0.046 2.636) 2.636 4.026 ( 0.000 -0.680 -1.694) 1.826 4.026 ( 0.000 0.680 -1.694) 1.826 4.278 ( 0.000 -1.148 1.798) 2.133 4.278 ( 0.000 1.148 1.798) 2.133 4.292 ( 0.000 -1.803 0.234) 1.818 4.292 ( 0.000 1.803 0.234) 1.818 4.518 ( 0.000 -0.301 2.840) 2.856 4.518 ( 0.000 0.301 2.840) 2.856 4.558 ( 0.000 -0.587 -0.947) 1.115 4.558 ( 0.000 0.587 -0.947) 1.115 4.759 ( 0.000 -1.934 -1.283) 2.321 4.759 ( 0.000 1.934 -1.283) 2.321 4.768 ( 0.000 -1.969 -2.373) 3.083 4.768 ( 0.000 1.969 -2.373) 3.083 5.046 ( 0.000 -0.573 0.840) 1.017 5.046 ( 0.000 0.573 0.840) 1.017 5.073 ( 0.000 -1.886 -1.612) 2.481 5.073 ( 0.000 1.886 -1.612) 2.481 5.134 ( 0.000 -0.848 0.987) 1.302 5.134 ( 0.000 0.848 0.987) 1.302 5.148 ( 0.000 -2.056 -0.056) 2.057 5.148 ( 0.000 2.056 -0.056) 2.057 5.428 ( 0.000 -4.697 6.407) 7.945 5.428 ( 0.000 4.697 6.407) 7.945 5.516 ( 0.000 -1.624 -3.218) 3.605 5.516 ( 0.000 1.624 -3.218) 3.605 5.871 ( 0.000 -1.347 3.354) 3.614 5.871 ( 0.000 1.347 3.354) 3.614 5.960 ( 0.000 -1.756 -4.647) 4.968 5.960 ( 0.000 1.756 -4.647) 4.968 6.057 ( 0.000 -2.047 1.537) 2.559 6.057 ( 0.000 2.047 1.537) 2.559 6.095 ( 0.000 -4.279 -1.861) 4.666 6.095 ( 0.000 4.279 -1.861) 4.666 6.371 ( 0.000 -0.541 3.328) 3.371 6.371 ( 0.000 0.541 3.328) 3.371 6.395 ( 0.000 -1.012 0.258) 1.044 6.395 ( 0.000 1.012 0.258) 1.044 6.442 ( 0.000 -1.052 1.184) 1.584 6.442 ( 0.000 1.052 1.184) 1.584 6.503 ( 0.000 -2.443 -3.720) 4.450 6.503 ( 0.000 2.443 -3.720) 4.450 6.894 ( 0.000 -0.314 3.527) 3.540 6.894 ( 0.000 0.314 3.527) 3.540 6.980 ( 0.000 -0.569 -5.595) 5.624 6.980 ( 0.000 0.569 -5.595) 5.624 7.347 ( 0.000 -0.053 2.225) 2.226 7.347 ( 0.000 0.053 2.225) 2.226 7.382 ( 0.000 -0.227 -1.587) 1.603 7.382 ( 0.000 0.227 -1.587) 1.603 10.040 ( 0.000 -0.789 1.495) 1.690 10.040 ( 0.000 0.789 1.495) 1.690 10.089 ( 0.000 -0.419 -3.465) 3.490 10.089 ( 0.000 0.419 -3.465) 3.490 10.220 ( 0.000 -1.134 2.758) 2.982 10.220 ( 0.000 1.134 2.758) 2.982 10.253 ( 0.000 -1.356 0.369) 1.406 10.253 ( 0.000 1.356 0.369) 1.406 10.318 ( 0.000 -2.675 -0.440) 2.711 10.318 ( 0.000 2.675 -0.440) 2.711 10.334 ( 0.000 -2.347 -2.777) 3.635 10.334 ( 0.000 2.347 -2.777) 3.635 10.627 ( 0.000 -1.507 5.394) 5.600 10.627 ( 0.000 1.507 5.394) 5.600 10.671 ( 0.000 -8.037 8.094) 11.407 10.671 ( 0.000 8.037 8.094) 11.407 10.723 ( 0.000 -0.423 -1.286) 1.354 10.723 ( 0.000 0.423 -1.286) 1.354 10.875 ( 0.000 -4.895 -8.360) 9.688 10.875 ( 0.000 4.895 -8.360) 9.688 11.068 ( 0.000 -5.085 7.581) 9.128 11.068 ( 0.000 5.085 7.581) 9.128 11.180 ( 0.000 -4.908 -2.624) 5.565 11.180 ( 0.000 4.908 -2.624) 5.565 11.224 ( 0.000 -1.880 -0.720) 2.013 11.224 ( 0.000 1.880 -0.720) 2.013 11.288 ( 0.000 -2.628 -7.016) 7.492 11.288 ( 0.000 2.628 -7.016) 7.492 11.521 ( 0.000 -1.831 6.263) 6.525 11.521 ( 0.000 1.831 6.263) 6.525 11.639 ( 0.000 -4.138 -5.610) 6.971 11.639 ( 0.000 4.138 -5.610) 6.971 12.071 ( 0.000 -4.418 3.892) 5.888 12.071 ( 0.000 4.418 3.892) 5.888 12.113 ( 0.000 -3.991 -0.211) 3.996 12.113 ( 0.000 3.991 -0.211) 3.996 12.313 ( 0.000 -1.996 6.085) 6.404 12.313 ( 0.000 1.996 6.085) 6.404 12.422 ( 0.000 -2.870 -5.261) 5.993 12.422 ( 0.000 2.870 -5.261) 5.993 20.135 ( 0.000 -4.053 0.597) 4.096 20.135 ( 0.000 4.053 0.597) 4.096 20.171 ( 0.000 -4.821 -3.057) 5.709 20.171 ( 0.000 4.821 -3.057) 5.709 20.493 ( 0.000 -4.703 5.856) 7.511 20.493 ( 0.000 4.703 5.856) 7.511 20.572 ( 0.000 -7.115 -2.033) 7.399 20.572 ( 0.000 7.115 -2.033) 7.399 20.758 ( 0.000 -5.144 4.732) 6.990 20.758 ( 0.000 5.144 4.732) 6.990 20.847 ( 0.000 -0.039 -3.675) 3.676 20.847 ( 0.000 0.039 -3.675) 3.676 21.061 ( 0.000 -3.622 3.474) 5.019 21.061 ( 0.000 3.622 3.474) 5.019 21.094 ( 0.000 -1.540 -0.122) 1.544 21.094 ( 0.000 1.540 -0.122) 1.544 21.630 ( 0.000 -13.288 0.911) 13.320 21.630 ( 0.000 13.288 0.911) 13.320 21.703 ( 0.000 -12.730 -6.462) 14.276 21.703 ( 0.000 12.730 -6.462) 14.276 22.412 ( 0.000 -0.385 8.234) 8.243 22.412 ( 0.000 0.385 8.234) 8.243 22.572 ( 0.000 -2.971 -8.408) 8.918 22.572 ( 0.000 2.971 -8.408) 8.918 25.194 ( 0.000 -1.928 0.352) 1.960 25.194 ( 0.000 1.928 0.352) 1.960 25.204 ( 0.000 -2.201 -0.703) 2.310 25.204 ( 0.000 2.201 -0.703) 2.310 25.281 ( 0.000 -2.542 2.086) 3.288 25.281 ( 0.000 2.542 2.086) 3.288 25.308 ( 0.000 -3.130 -0.687) 3.204 25.308 ( 0.000 3.130 -0.687) 3.204 ======================= Grid point 62 (26/27) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 4.812 -4.184 10.962) 12.682 1.061 ( 4.812 4.184 10.962) 12.682 1.206 ( 2.398 -5.616 -1.752) 6.353 1.206 ( 2.398 5.616 -1.752) 6.353 1.302 ( -0.122 -5.115 4.622) 6.895 1.302 ( -0.122 5.115 4.622) 6.895 1.402 ( -2.367 -3.122 -2.652) 4.731 1.402 ( -2.367 3.123 -2.652) 4.731 1.468 ( 3.221 -2.173 0.338) 3.900 1.468 ( 3.221 2.173 0.338) 3.900 1.559 ( 0.916 -6.018 -6.662) 9.024 1.559 ( 0.916 6.018 -6.662) 9.024 1.701 ( -1.024 -5.475 2.865) 6.264 1.701 ( -1.024 5.475 2.865) 6.264 1.770 ( -0.160 -5.285 -1.947) 5.634 1.770 ( -0.160 5.285 -1.947) 5.634 1.858 ( 2.705 -2.448 1.703) 4.027 1.858 ( 2.705 2.448 1.703) 4.027 1.896 ( 3.420 -2.037 0.307) 3.992 1.896 ( 3.420 2.037 0.307) 3.992 2.008 ( 4.413 -4.226 5.100) 7.959 2.008 ( 4.413 4.226 5.100) 7.959 2.106 ( 1.091 -4.781 -2.392) 5.456 2.106 ( 1.091 4.781 -2.392) 5.456 2.287 ( -1.963 -3.324 4.200) 5.704 2.287 ( -1.963 3.324 4.200) 5.704 2.340 ( -0.380 -0.769 -0.703) 1.109 2.340 ( -0.380 0.769 -0.703) 1.109 2.431 ( -1.191 -0.734 3.593) 3.856 2.431 ( -1.191 0.734 3.593) 3.856 2.476 ( 2.765 -2.368 0.685) 3.704 2.476 ( 2.765 2.368 0.685) 3.704 2.539 ( 2.714 -2.872 3.442) 5.241 2.539 ( 2.714 2.872 3.442) 5.241 2.617 ( 3.079 -1.918 -2.814) 4.591 2.617 ( 3.079 1.918 -2.814) 4.591 2.679 ( 1.171 -2.268 -1.915) 3.191 2.679 ( 1.171 2.268 -1.915) 3.191 2.706 ( 2.008 -2.897 -2.085) 4.095 2.706 ( 2.008 2.897 -2.085) 4.095 2.761 ( 3.923 -2.934 0.402) 4.915 2.761 ( 3.923 2.934 0.402) 4.915 2.811 ( 0.665 -1.420 -3.913) 4.215 2.811 ( 0.665 1.420 -3.913) 4.215 2.921 ( 1.572 -2.444 -2.002) 3.529 2.921 ( 1.572 2.444 -2.002) 3.529 2.938 ( 2.320 -1.794 -4.619) 5.471 2.938 ( 2.320 1.794 -4.619) 5.471 3.068 ( -1.267 -1.786 2.941) 3.667 3.068 ( -1.267 1.786 2.941) 3.667 3.130 ( -0.859 -0.896 -1.757) 2.151 3.130 ( -0.859 0.896 -1.757) 2.151 3.201 ( 0.587 -3.036 0.474) 3.128 3.201 ( 0.587 3.036 0.474) 3.128 3.226 ( -0.870 -2.500 -1.929) 3.275 3.226 ( -0.870 2.500 -1.929) 3.275 3.290 ( -3.668 -1.481 1.482) 4.224 3.290 ( -3.668 1.481 1.482) 4.224 3.335 ( -2.012 -1.529 -2.966) 3.897 3.335 ( -2.012 1.529 -2.966) 3.897 3.443 ( -3.012 -1.340 1.399) 3.581 3.443 ( -3.012 1.340 1.399) 3.581 3.458 ( -5.193 -1.051 0.421) 5.315 3.458 ( -5.193 1.051 0.421) 5.315 3.545 ( -8.218 -0.371 0.643) 8.251 3.545 ( -8.218 0.371 0.643) 8.251 3.605 ( -3.534 -2.019 -4.971) 6.425 3.605 ( -3.534 2.019 -4.971) 6.425 3.845 ( -12.475 -1.522 5.364) 13.664 3.845 ( -12.475 1.522 5.364) 13.664 3.941 ( -8.403 -0.790 -4.199) 9.427 3.941 ( -8.403 0.790 -4.199) 9.427 4.298 ( 2.018 -1.162 1.343) 2.688 4.298 ( 2.018 1.162 1.343) 2.688 4.319 ( 2.385 -1.926 -0.882) 3.190 4.319 ( 2.385 1.926 -0.882) 3.190 4.514 ( -2.705 -1.229 0.595) 3.030 4.514 ( -2.705 1.229 0.595) 3.030 4.523 ( -2.625 -1.078 -0.354) 2.860 4.523 ( -2.625 1.078 -0.354) 2.860 4.823 ( 5.933 -1.690 1.427) 6.332 4.823 ( 5.933 1.690 1.427) 6.332 4.870 ( 8.020 -1.832 -3.193) 8.825 4.870 ( 8.020 1.832 -3.193) 8.825 5.036 ( -0.853 -1.723 1.541) 2.465 5.036 ( -0.853 1.723 1.541) 2.465 5.068 ( -0.915 -2.700 -1.410) 3.180 5.068 ( -0.915 2.700 -1.410) 3.180 5.148 ( 1.496 -1.237 1.357) 2.368 5.148 ( 1.496 1.237 1.357) 2.368 5.166 ( 1.868 -2.913 -0.433) 3.487 5.166 ( 1.868 2.913 -0.433) 3.487 5.452 ( 2.004 -3.947 5.862) 7.345 5.452 ( 2.004 3.947 5.862) 7.345 5.528 ( 0.706 -2.865 -2.282) 3.730 5.528 ( 0.706 2.865 -2.282) 3.730 5.889 ( 1.769 -2.165 2.182) 3.546 5.889 ( 1.769 2.165 2.182) 3.546 5.947 ( -0.775 -3.078 -2.782) 4.221 5.947 ( -0.775 3.078 -2.782) 4.221 6.071 ( 0.754 -2.059 1.441) 2.623 6.071 ( 0.754 2.059 1.441) 2.623 6.109 ( 0.585 -4.086 -1.923) 4.553 6.109 ( 0.585 4.086 -1.923) 4.553 6.360 ( -0.360 -0.719 2.553) 2.677 6.360 ( -0.360 0.719 2.553) 2.677 6.389 ( -0.305 -0.945 -0.708) 1.220 6.389 ( -0.305 0.945 -0.708) 1.220 6.439 ( -0.118 -2.028 1.542) 2.550 6.439 ( -0.118 2.028 1.542) 2.550 6.500 ( -0.719 -2.531 -3.977) 4.769 6.500 ( -0.719 2.531 -3.977) 4.769 6.948 ( 5.387 -0.943 3.779) 6.648 6.948 ( 5.387 0.943 3.779) 6.648 7.033 ( 5.046 -0.732 -5.280) 7.340 7.033 ( 5.046 0.732 -5.280) 7.340 7.325 ( -2.413 -0.671 1.185) 2.771 7.325 ( -2.413 0.671 1.185) 2.771 7.344 ( -3.733 -0.763 -0.840) 3.902 7.344 ( -3.733 0.763 -0.840) 3.902 10.049 ( 1.044 -1.450 1.973) 2.662 10.049 ( 1.044 1.450 1.973) 2.662 10.102 ( 1.517 -1.439 -3.334) 3.935 10.102 ( 1.517 1.439 -3.334) 3.935 10.215 ( -1.424 -1.498 1.622) 2.628 10.215 ( -1.424 1.498 1.622) 2.628 10.251 ( -0.614 -1.202 -1.106) 1.745 10.251 ( -0.614 1.202 -1.106) 1.745 10.324 ( 1.756 -1.354 1.212) 2.527 10.324 ( 1.756 1.354 1.212) 2.527 10.354 ( 1.845 -1.210 -1.372) 2.598 10.354 ( 1.845 1.210 -1.372) 2.598 10.576 ( -4.140 -5.212 4.834) 8.226 10.576 ( -4.140 5.212 4.834) 8.226 10.633 ( -2.991 -5.650 0.479) 6.410 10.633 ( -2.991 5.650 0.479) 6.410 10.777 ( 3.865 -5.556 2.930) 7.375 10.777 ( 3.865 5.556 2.930) 7.375 10.897 ( 1.987 -6.890 -7.302) 10.234 10.897 ( 1.987 6.890 -7.302) 10.234 11.061 ( -0.692 -4.352 7.779) 8.940 11.061 ( -0.692 4.352 7.779) 8.940 11.164 ( -1.589 -7.224 -1.391) 7.527 11.164 ( -1.589 7.224 -1.391) 7.527 11.238 ( 1.038 -3.831 0.177) 3.973 11.238 ( 1.038 3.831 0.177) 3.973 11.295 ( 0.665 -1.644 -6.417) 6.658 11.295 ( 0.665 1.644 -6.417) 6.658 11.531 ( 0.986 -1.577 4.272) 4.659 11.531 ( 0.986 1.577 4.272) 4.659 11.622 ( -1.433 -3.983 -4.821) 6.416 11.622 ( -1.433 3.983 -4.821) 6.416 12.071 ( -0.068 -3.718 4.987) 6.221 12.071 ( -0.068 3.718 4.987) 6.221 12.111 ( -0.205 -2.895 1.069) 3.093 12.111 ( -0.205 2.895 1.069) 3.093 12.330 ( 1.496 -1.658 3.228) 3.925 12.330 ( 1.496 1.658 3.228) 3.925 12.412 ( -0.997 -2.411 -4.929) 5.577 12.412 ( -0.997 2.411 -4.929) 5.577 20.158 ( 2.654 -2.597 2.277) 4.356 20.158 ( 2.654 2.597 2.277) 4.356 20.222 ( 4.593 -3.122 -4.325) 7.039 20.222 ( 4.593 3.122 -4.325) 7.039 20.460 ( -3.546 -3.262 5.345) 7.196 20.460 ( -3.546 3.262 5.345) 7.196 20.525 ( -3.840 -5.803 -1.189) 7.059 20.525 ( -3.840 5.803 -1.189) 7.059 20.796 ( 3.219 -4.755 3.154) 6.551 20.796 ( 3.219 4.755 3.154) 6.551 20.860 ( 1.438 -0.578 -2.708) 3.120 20.860 ( 1.438 0.578 -2.708) 3.120 21.028 ( -3.029 -4.557 3.093) 6.285 21.028 ( -3.029 4.557 3.093) 6.285 21.064 ( -2.821 -2.907 -0.628) 4.099 21.064 ( -2.821 2.907 -0.628) 4.099 21.644 ( 1.303 -12.376 1.936) 12.594 21.644 ( 1.303 12.376 1.936) 12.594 21.714 ( 0.648 -11.219 -4.971) 12.287 21.714 ( 0.648 11.219 -4.971) 12.287 22.387 ( -1.838 -0.174 6.245) 6.512 22.387 ( -1.838 0.174 6.245) 6.512 22.528 ( -4.125 -3.949 -8.283) 10.061 22.528 ( -4.125 3.949 -8.283) 10.061 25.201 ( 0.641 -1.529 0.544) 1.745 25.201 ( 0.641 1.529 0.544) 1.745 25.210 ( 0.590 -1.695 -0.412) 1.842 25.210 ( 0.590 1.695 -0.412) 1.842 25.281 ( -0.054 -1.821 1.696) 2.489 25.281 ( -0.054 1.821 1.696) 2.489 25.304 ( -0.420 -2.519 -0.663) 2.639 25.304 ( -0.420 2.519 -0.663) 2.639 ======================= Grid point 64 (27/27) ======================= q-point: ( 0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 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 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 5.048 -2.142 8.175) 9.844 1.160 ( 5.048 2.142 8.175) 9.844 1.235 ( -1.334 -4.864 3.347) 6.053 1.235 ( -1.334 4.864 3.347) 6.053 1.293 ( 0.866 -2.115 -2.800) 3.614 1.293 ( 0.866 2.115 -2.800) 3.614 1.342 ( -3.316 -0.814 -4.318) 5.504 1.342 ( -3.316 0.814 -4.318) 5.504 1.548 ( 4.380 -3.926 1.476) 6.065 1.548 ( 4.380 3.926 1.476) 6.065 1.599 ( 1.913 -6.992 -2.588) 7.697 1.599 ( 1.913 6.992 -2.588) 7.697 1.659 ( -1.372 -3.248 1.276) 3.750 1.659 ( -1.372 3.248 1.276) 3.750 1.725 ( -4.412 -8.216 -3.741) 10.048 1.725 ( -4.412 8.216 -3.741) 10.048 1.916 ( 2.678 -3.354 3.476) 5.523 1.916 ( 2.678 3.354 3.476) 5.523 1.946 ( 0.179 -2.363 1.595) 2.857 1.946 ( 0.179 2.363 1.595) 2.857 2.082 ( 4.824 -2.644 2.265) 5.949 2.082 ( 4.824 2.644 2.265) 5.949 2.155 ( -1.128 -1.620 -3.665) 4.163 2.155 ( -1.128 1.620 -3.665) 4.163 2.276 ( 2.375 -4.391 6.104) 7.886 2.276 ( 2.375 4.391 6.104) 7.886 2.348 ( -2.530 -1.005 2.790) 3.898 2.348 ( -2.530 1.005 2.790) 3.898 2.398 ( 3.215 -1.820 0.031) 3.695 2.398 ( 3.215 1.820 0.031) 3.695 2.477 ( -2.108 -2.783 -3.590) 5.008 2.477 ( -2.108 2.783 -3.590) 5.008 2.637 ( 4.469 -2.133 3.230) 5.912 2.637 ( 4.469 2.133 3.230) 5.912 2.677 ( 2.892 -2.213 0.056) 3.642 2.677 ( 2.892 2.213 0.056) 3.642 2.712 ( 1.535 -1.017 1.275) 2.240 2.712 ( 1.535 1.017 1.275) 2.240 2.770 ( -1.213 -1.093 -1.738) 2.385 2.770 ( -1.213 1.093 -1.738) 2.385 2.846 ( 8.758 -2.765 0.639) 9.206 2.846 ( 8.758 2.765 0.639) 9.206 2.872 ( 5.896 -2.069 -0.390) 6.260 2.872 ( 5.896 2.069 -0.390) 6.260 2.958 ( -0.020 -2.579 -0.669) 2.664 2.958 ( -0.020 2.579 -0.669) 2.664 2.989 ( 0.232 -0.651 -2.908) 2.989 2.989 ( 0.232 0.651 -2.908) 2.989 3.044 ( -0.214 -1.261 0.228) 1.299 3.044 ( -0.214 1.261 0.228) 1.299 3.103 ( -3.412 -0.684 -2.844) 4.494 3.103 ( -3.412 0.684 -2.844) 4.494 3.124 ( -3.714 -2.554 -0.658) 4.555 3.124 ( -3.714 2.554 -0.658) 4.555 3.145 ( -4.595 -1.577 -1.718) 5.153 3.145 ( -4.595 1.577 -1.718) 5.153 3.232 ( -2.167 -0.983 2.079) 3.160 3.232 ( -2.167 0.983 2.079) 3.160 3.277 ( -2.244 -2.571 -1.988) 3.950 3.277 ( -2.244 2.571 -1.988) 3.950 3.368 ( -4.195 -1.680 0.524) 4.549 3.368 ( -4.195 1.680 0.524) 4.549 3.383 ( -3.113 -2.605 -1.103) 4.206 3.383 ( -3.113 2.605 -1.103) 4.206 3.493 ( 2.413 -2.569 3.852) 5.221 3.493 ( 2.413 2.569 3.852) 5.221 3.582 ( -2.970 -3.318 0.315) 4.464 3.582 ( -2.970 3.318 0.315) 4.464 3.621 ( -2.773 -4.052 -0.929) 4.997 3.621 ( -2.773 4.052 -0.929) 4.997 3.746 ( -10.111 -3.110 -7.924) 13.217 3.746 ( -10.111 3.110 -7.924) 13.217 4.345 ( 2.729 -1.161 1.076) 3.155 4.345 ( 2.729 1.161 1.076) 3.155 4.369 ( 1.917 -2.119 -1.414) 3.188 4.369 ( 1.917 2.119 -1.414) 3.188 4.443 ( -2.595 -0.853 0.346) 2.753 4.443 ( -2.595 0.853 0.346) 2.753 4.466 ( -3.195 -2.035 -2.048) 4.306 4.466 ( -3.195 2.035 -2.048) 4.306 4.928 ( 4.052 -2.097 2.996) 5.459 4.928 ( 4.052 2.097 2.996) 5.459 4.972 ( 0.558 -0.787 -0.612) 1.142 4.972 ( 0.558 0.787 -0.612) 1.142 5.024 ( 0.604 -1.134 -0.131) 1.292 5.024 ( 0.604 1.134 -0.131) 1.292 5.046 ( -1.098 -1.446 -1.413) 2.301 5.046 ( -1.098 1.446 -1.413) 2.301 5.195 ( 3.021 -0.852 1.886) 3.662 5.195 ( 3.021 0.852 1.886) 3.662 5.212 ( 1.776 -3.264 0.184) 3.720 5.212 ( 1.776 3.264 0.184) 3.720 5.485 ( 1.365 -2.176 3.801) 4.588 5.485 ( 1.365 2.176 3.801) 4.588 5.518 ( -1.780 -2.926 0.438) 3.453 5.518 ( -1.780 2.926 0.438) 3.453 5.929 ( 1.926 -1.435 0.520) 2.458 5.929 ( 1.926 1.435 0.520) 2.458 5.945 ( 0.260 -2.340 -0.749) 2.470 5.945 ( 0.260 2.340 -0.749) 2.470 6.073 ( 0.008 -1.393 1.121) 1.788 6.073 ( 0.008 1.393 1.121) 1.788 6.094 ( -1.744 -2.626 -0.736) 3.237 6.094 ( -1.744 2.626 -0.736) 3.237 6.370 ( 1.096 -1.608 0.853) 2.124 6.370 ( 1.096 1.608 0.853) 2.124 6.386 ( -0.347 -0.837 -0.843) 1.238 6.386 ( -0.347 0.837 -0.843) 1.238 6.446 ( 0.980 -0.793 -0.361) 1.311 6.446 ( 0.980 0.793 -0.361) 1.311 6.474 ( -1.686 -1.026 -3.185) 3.747 6.474 ( -1.686 1.026 -3.185) 3.747 7.084 ( 7.932 -1.572 3.200) 8.697 7.084 ( 7.932 1.572 3.200) 8.697 7.151 ( 6.408 -0.694 -3.934) 7.551 7.151 ( 6.408 0.694 -3.934) 7.551 7.232 ( -6.832 -1.323 1.483) 7.115 7.232 ( -6.832 1.323 1.483) 7.115 7.262 ( -4.773 -0.440 -1.644) 5.067 7.262 ( -4.773 0.440 -1.644) 5.067 10.087 ( 2.988 -1.585 2.745) 4.356 10.087 ( 2.988 1.585 2.745) 4.356 10.149 ( 2.697 -1.440 -2.559) 3.987 10.149 ( 2.697 1.440 -2.559) 3.987 10.158 ( -3.367 -1.149 1.583) 3.894 10.158 ( -3.367 1.149 1.583) 3.894 10.214 ( -3.032 -1.239 -3.019) 4.455 10.214 ( -3.032 1.239 -3.019) 4.455 10.387 ( 3.540 -3.023 2.939) 5.505 10.387 ( 3.540 3.023 2.939) 5.505 10.407 ( 2.823 -3.562 2.405) 5.142 10.407 ( 2.823 3.562 2.405) 5.142 10.506 ( -1.945 -3.691 -0.361) 4.188 10.506 ( -1.945 3.691 -0.361) 4.188 10.554 ( -4.726 -4.787 -3.395) 7.535 10.554 ( -4.726 4.787 -3.395) 7.535 10.858 ( 4.109 -3.621 2.247) 5.920 10.858 ( 4.109 3.621 2.247) 5.920 10.917 ( -1.136 -3.659 -3.052) 4.899 10.917 ( -1.136 3.659 -3.052) 4.899 11.062 ( 1.639 -1.270 4.911) 5.331 11.062 ( 1.639 1.270 4.911) 5.331 11.116 ( -3.150 -6.161 0.360) 6.929 11.116 ( -3.150 6.161 0.360) 6.929 11.266 ( 1.726 -1.996 0.102) 2.640 11.266 ( 1.726 1.996 0.102) 2.640 11.295 ( -0.951 -0.450 -3.411) 3.569 11.295 ( -0.951 0.450 -3.411) 3.569 11.559 ( 1.756 -0.826 0.957) 2.163 11.559 ( 1.756 0.826 0.957) 2.163 11.592 ( -1.613 -2.755 -2.395) 3.991 11.592 ( -1.613 2.755 -2.395) 3.991 12.077 ( 0.862 -1.245 5.340) 5.550 12.077 ( 0.862 1.245 5.340) 5.550 12.099 ( -1.087 -1.148 3.241) 3.606 12.099 ( -1.087 1.148 3.241) 3.606 12.360 ( 1.479 -0.529 -1.215) 1.986 12.360 ( 1.479 0.529 -1.215) 1.986 12.388 ( -1.377 -1.113 -3.872) 4.258 12.388 ( -1.377 1.113 -3.872) 4.258 20.237 ( 5.205 -1.661 4.410) 7.021 20.237 ( 5.205 1.661 4.410) 7.021 20.315 ( 2.257 -1.327 -1.573) 3.054 20.315 ( 2.257 1.327 -1.573) 3.054 20.374 ( -2.532 -2.359 1.899) 3.948 20.374 ( -2.532 2.359 1.899) 3.948 20.443 ( -4.719 -3.598 -2.977) 6.639 20.443 ( -4.719 3.598 -2.977) 6.639 20.863 ( 3.393 -3.193 2.584) 5.328 20.863 ( 3.393 3.193 2.584) 5.328 20.897 ( 1.398 -0.380 0.091) 1.451 20.897 ( 1.398 0.380 0.091) 1.451 20.967 ( -2.031 -1.815 1.059) 2.922 20.967 ( -2.031 1.815 1.059) 2.922 20.999 ( -3.525 -1.037 -1.360) 3.918 20.999 ( -3.525 1.037 -1.360) 3.918 21.675 ( 1.836 -7.218 2.421) 7.831 21.675 ( 1.836 7.218 2.421) 7.831 21.709 ( -1.290 -4.581 -0.625) 4.800 21.709 ( -1.290 4.581 -0.625) 4.800 22.377 ( 1.377 -1.822 -0.114) 2.287 22.377 ( 1.377 1.822 -0.114) 2.287 22.438 ( -4.459 -4.208 -6.136) 8.674 22.438 ( -4.459 4.208 -6.136) 8.674 25.215 ( 0.702 -0.786 0.891) 1.380 25.215 ( 0.702 0.786 0.891) 1.380 25.221 ( 0.265 -0.505 0.461) 0.733 25.221 ( 0.265 0.505 0.461) 0.733 25.281 ( 0.210 -0.201 0.503) 0.581 25.281 ( 0.210 0.201 0.503) 0.581 25.291 ( -0.769 -1.391 -0.476) 1.659 25.291 ( -0.769 1.391 -0.476) 1.659 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/19200 10.0 126.907 94.615 127.365 0.000 0.000 0.000 3/19200 20.0 30.149 25.063 33.917 0.000 0.000 0.000 3/19200 30.0 13.851 11.405 15.304 0.000 0.000 0.000 3/19200 40.0 8.626 6.895 9.175 0.000 0.000 0.000 3/19200 50.0 6.192 4.813 6.371 0.000 0.000 0.000 3/19200 60.0 4.810 3.658 4.827 0.000 0.000 0.000 3/19200 70.0 3.929 2.938 3.870 0.000 0.000 0.000 3/19200 80.0 3.322 2.453 3.226 0.000 0.000 0.000 3/19200 90.0 2.879 2.106 2.767 0.000 0.000 0.000 3/19200 100.0 2.542 1.846 2.424 0.000 0.000 0.000 3/19200 110.0 2.278 1.645 2.159 0.000 0.000 0.000 3/19200 120.0 2.065 1.485 1.948 0.000 0.000 0.000 3/19200 130.0 1.890 1.355 1.776 0.000 0.000 0.000 3/19200 140.0 1.744 1.247 1.634 0.000 0.000 0.000 3/19200 150.0 1.619 1.156 1.514 0.000 0.000 0.000 3/19200 160.0 1.512 1.078 1.411 0.000 0.000 0.000 3/19200 170.0 1.419 1.011 1.322 0.000 0.000 0.000 3/19200 180.0 1.338 0.953 1.245 0.000 0.000 0.000 3/19200 190.0 1.265 0.901 1.176 0.000 0.000 0.000 3/19200 200.0 1.201 0.856 1.116 0.000 0.000 0.000 3/19200 210.0 1.143 0.815 1.061 0.000 0.000 0.000 3/19200 220.0 1.091 0.778 1.012 0.000 0.000 0.000 3/19200 230.0 1.044 0.745 0.968 0.000 0.000 0.000 3/19200 240.0 1.000 0.715 0.927 0.000 0.000 0.000 3/19200 250.0 0.961 0.687 0.890 0.000 0.000 0.000 3/19200 260.0 0.924 0.661 0.856 0.000 0.000 0.000 3/19200 270.0 0.891 0.638 0.825 0.000 0.000 0.000 3/19200 280.0 0.859 0.616 0.796 0.000 0.000 0.000 3/19200 290.0 0.830 0.596 0.769 0.000 0.000 0.000 3/19200 300.0 0.803 0.577 0.744 0.000 0.000 0.000 3/19200 310.0 0.778 0.559 0.720 0.000 0.000 0.000 3/19200 320.0 0.754 0.543 0.698 0.000 0.000 0.000 3/19200 330.0 0.732 0.527 0.678 0.000 0.000 0.000 3/19200 340.0 0.711 0.513 0.658 0.000 0.000 0.000 3/19200 350.0 0.691 0.499 0.640 0.000 0.000 0.000 3/19200 360.0 0.672 0.486 0.623 0.000 0.000 0.000 3/19200 370.0 0.655 0.473 0.606 0.000 0.000 0.000 3/19200 380.0 0.638 0.462 0.591 0.000 0.000 0.000 3/19200 390.0 0.622 0.450 0.576 0.000 0.000 0.000 3/19200 400.0 0.607 0.440 0.562 0.000 0.000 0.000 3/19200 410.0 0.593 0.430 0.549 0.000 0.000 0.000 3/19200 420.0 0.579 0.420 0.536 0.000 0.000 0.000 3/19200 430.0 0.566 0.411 0.524 0.000 0.000 0.000 3/19200 440.0 0.553 0.402 0.512 0.000 0.000 0.000 3/19200 450.0 0.541 0.393 0.501 0.000 0.000 0.000 3/19200 460.0 0.530 0.385 0.491 0.000 0.000 0.000 3/19200 470.0 0.519 0.378 0.481 0.000 0.000 0.000 3/19200 480.0 0.508 0.370 0.471 0.000 0.000 0.000 3/19200 490.0 0.498 0.363 0.462 0.000 0.000 0.000 3/19200 500.0 0.488 0.356 0.453 0.000 0.000 0.000 3/19200 510.0 0.479 0.349 0.444 0.000 0.000 0.000 3/19200 520.0 0.470 0.343 0.436 0.000 0.000 0.000 3/19200 530.0 0.461 0.337 0.428 0.000 0.000 0.000 3/19200 540.0 0.453 0.331 0.420 0.000 0.000 0.000 3/19200 550.0 0.445 0.325 0.412 0.000 0.000 0.000 3/19200 560.0 0.437 0.319 0.405 0.000 0.000 0.000 3/19200 570.0 0.430 0.314 0.398 0.000 0.000 0.000 3/19200 580.0 0.423 0.309 0.392 0.000 0.000 0.000 3/19200 590.0 0.415 0.304 0.385 0.000 0.000 0.000 3/19200 600.0 0.409 0.299 0.379 0.000 0.000 0.000 3/19200 610.0 0.402 0.294 0.373 0.000 0.000 0.000 3/19200 620.0 0.396 0.290 0.367 0.000 0.000 0.000 3/19200 630.0 0.390 0.285 0.361 0.000 0.000 0.000 3/19200 640.0 0.384 0.281 0.356 0.000 0.000 0.000 3/19200 650.0 0.378 0.277 0.350 0.000 0.000 0.000 3/19200 660.0 0.372 0.273 0.345 0.000 0.000 0.000 3/19200 670.0 0.367 0.269 0.340 0.000 0.000 0.000 3/19200 680.0 0.361 0.265 0.335 0.000 0.000 0.000 3/19200 690.0 0.356 0.261 0.330 0.000 0.000 0.000 3/19200 700.0 0.351 0.258 0.326 0.000 0.000 0.000 3/19200 710.0 0.346 0.254 0.321 0.000 0.000 0.000 3/19200 720.0 0.342 0.251 0.317 0.000 0.000 0.000 3/19200 730.0 0.337 0.247 0.313 0.000 0.000 0.000 3/19200 740.0 0.333 0.244 0.308 0.000 0.000 0.000 3/19200 750.0 0.328 0.241 0.304 0.000 0.000 0.000 3/19200 760.0 0.324 0.238 0.300 0.000 0.000 0.000 3/19200 770.0 0.320 0.235 0.297 0.000 0.000 0.000 3/19200 780.0 0.316 0.232 0.293 0.000 0.000 0.000 3/19200 790.0 0.312 0.229 0.289 0.000 0.000 0.000 3/19200 800.0 0.308 0.226 0.286 0.000 0.000 0.000 3/19200 810.0 0.304 0.224 0.282 0.000 0.000 0.000 3/19200 820.0 0.301 0.221 0.279 0.000 0.000 0.000 3/19200 830.0 0.297 0.218 0.275 0.000 0.000 0.000 3/19200 840.0 0.294 0.216 0.272 0.000 0.000 0.000 3/19200 850.0 0.290 0.213 0.269 0.000 0.000 0.000 3/19200 860.0 0.287 0.211 0.266 0.000 0.000 0.000 3/19200 870.0 0.284 0.209 0.263 0.000 0.000 0.000 3/19200 880.0 0.280 0.206 0.260 0.000 0.000 0.000 3/19200 890.0 0.277 0.204 0.257 0.000 0.000 0.000 3/19200 900.0 0.274 0.202 0.254 0.000 0.000 0.000 3/19200 910.0 0.271 0.200 0.252 0.000 0.000 0.000 3/19200 920.0 0.268 0.198 0.249 0.000 0.000 0.000 3/19200 930.0 0.266 0.195 0.246 0.000 0.000 0.000 3/19200 940.0 0.263 0.193 0.244 0.000 0.000 0.000 3/19200 950.0 0.260 0.191 0.241 0.000 0.000 0.000 3/19200 960.0 0.257 0.189 0.239 0.000 0.000 0.000 3/19200 970.0 0.255 0.188 0.236 0.000 0.000 0.000 3/19200 980.0 0.252 0.186 0.234 0.000 0.000 0.000 3/19200 990.0 0.250 0.184 0.231 0.000 0.000 0.000 3/19200 1000.0 0.247 0.182 0.229 0.000 0.000 0.000 3/19200 Thermal conductivity related properties were written into "kappa-m545.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:18:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|