----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:08:04]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3 (147) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.725389838637277 0.000000000000000 0.000000000000000 b -4.862694919318638 8.422434661966923 0.000000000000000 c 0.000000000000000 0.000000000000000 9.968192620000000 Atomic positions (fractional): *1 Rb 0.02607683072996 0.66412818160212 0.12538448546277 85.468 *2 Rb 0.03898696119562 0.65100033850602 0.62566774767746 85.468 3 Rb 0.63805135087216 0.97392316927004 0.12538448546277 85.468 4 Rb 0.61201337731039 0.96101303880438 0.62566774767746 85.468 5 Rb 0.66412818160212 0.63805135087216 0.87461551453723 85.468 6 Rb 0.65100033850602 0.61201337731039 0.37433225232254 85.468 7 Rb 0.34899966149398 0.38798662268961 0.62566774767746 85.468 8 Rb 0.33587181839788 0.36194864912784 0.12538448546277 85.468 9 Rb 0.38798662268961 0.03898696119562 0.37433225232254 85.468 10 Rb 0.36194864912784 0.02607683072996 0.87461551453723 85.468 11 Rb 0.96101303880438 0.34899966149398 0.37433225232254 85.468 12 Rb 0.97392316927004 0.33587181839788 0.87461551453723 85.468 *13 Ti 0.33333333333333 0.66666666666667 0.31716024894250 47.867 *14 Ti 0.33333333333333 0.66666666666667 0.93448789326413 47.867 15 Ti 0.66666666666667 0.33333333333333 0.68283975105750 47.867 16 Ti 0.66666666666667 0.33333333333333 0.06551210673587 47.867 *17 O 0.51888637831777 0.83327322271568 0.87877872484917 15.999 *18 O 0.52340499907580 0.82765897224629 0.37247414544892 15.999 19 O 0.17234102775371 0.69574602682951 0.37247414544892 15.999 20 O 0.16672677728432 0.68561315560209 0.87877872484917 15.999 *21 O 0.33333333333333 0.66666666666667 0.12617119771891 15.999 22 O 0.31438684439791 0.48111362168223 0.87877872484917 15.999 23 O 0.30425397317049 0.47659500092420 0.37247414544892 15.999 24 O 0.69574602682951 0.52340499907580 0.62752585455108 15.999 25 O 0.68561315560209 0.51888637831777 0.12122127515083 15.999 26 O 0.66666666666667 0.33333333333333 0.87382880228109 15.999 27 O 0.83327322271568 0.31438684439791 0.12122127515083 15.999 28 O 0.82765897224629 0.30425397317049 0.62752585455108 15.999 29 O 0.47659500092420 0.17234102775371 0.62752585455108 15.999 30 O 0.48111362168223 0.16672677728432 0.12122127515083 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.725389838637277 0.000000000000000 0.000000000000000 b -4.862694919318638 8.422434661966923 0.000000000000000 c 0.000000000000000 0.000000000000000 9.968192620000000 Atomic positions (fractional): *1 Rb 0.02607683072996 0.66412818160212 0.12538448546277 85.468 > 1 *2 Rb 0.03898696119562 0.65100033850602 0.62566774767746 85.468 > 2 3 Rb 0.63805135087216 0.97392316927004 0.12538448546277 85.468 > 3 4 Rb 0.61201337731039 0.96101303880438 0.62566774767746 85.468 > 4 5 Rb 0.66412818160212 0.63805135087216 0.87461551453723 85.468 > 5 6 Rb 0.65100033850602 0.61201337731039 0.37433225232254 85.468 > 6 7 Rb 0.34899966149398 0.38798662268961 0.62566774767746 85.468 > 7 8 Rb 0.33587181839788 0.36194864912784 0.12538448546277 85.468 > 8 9 Rb 0.38798662268961 0.03898696119562 0.37433225232254 85.468 > 9 10 Rb 0.36194864912784 0.02607683072996 0.87461551453723 85.468 > 10 11 Rb 0.96101303880438 0.34899966149398 0.37433225232254 85.468 > 11 12 Rb 0.97392316927004 0.33587181839788 0.87461551453723 85.468 > 12 *13 Ti 0.33333333333333 0.66666666666667 0.31716024894250 47.867 > 13 *14 Ti 0.33333333333333 0.66666666666667 0.93448789326413 47.867 > 14 15 Ti 0.66666666666667 0.33333333333333 0.68283975105750 47.867 > 15 16 Ti 0.66666666666667 0.33333333333333 0.06551210673587 47.867 > 16 *17 O 0.51888637831777 0.83327322271568 0.87877872484917 15.999 > 17 *18 O 0.52340499907580 0.82765897224629 0.37247414544892 15.999 > 18 19 O 0.17234102775371 0.69574602682951 0.37247414544892 15.999 > 19 20 O 0.16672677728432 0.68561315560209 0.87877872484917 15.999 > 20 *21 O 0.33333333333333 0.66666666666667 0.12617119771891 15.999 > 21 22 O 0.31438684439791 0.48111362168223 0.87877872484917 15.999 > 22 23 O 0.30425397317049 0.47659500092420 0.37247414544892 15.999 > 23 24 O 0.69574602682951 0.52340499907580 0.62752585455108 15.999 > 24 25 O 0.68561315560209 0.51888637831777 0.12122127515083 15.999 > 25 26 O 0.66666666666667 0.33333333333333 0.87382880228109 15.999 > 26 27 O 0.83327322271568 0.31438684439791 0.12122127515083 15.999 > 27 28 O 0.82765897224629 0.30425397317049 0.62752585455108 15.999 > 28 29 O 0.47659500092420 0.17234102775371 0.62752585455108 15.999 > 29 30 O 0.48111362168223 0.16672677728432 0.12122127515083 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.450779677274554 0.000000000000000 0.000000000000000 b -9.725389838637277 16.844869323933846 0.000000000000000 c 0.000000000000000 0.000000000000000 9.968192620000000 Atomic positions (fractional): *1 Rb 0.01303841536498 0.33206409080106 0.12538448546277 85.468 > 1 2 Rb 0.51303841536498 0.33206409080106 0.12538448546277 85.468 > 1 3 Rb 0.01303841536498 0.83206409080106 0.12538448546277 85.468 > 1 4 Rb 0.51303841536498 0.83206409080106 0.12538448546277 85.468 > 1 *5 Rb 0.01949348059781 0.32550016925301 0.62566774767746 85.468 > 2 6 Rb 0.51949348059781 0.32550016925301 0.62566774767746 85.468 > 2 7 Rb 0.01949348059781 0.82550016925301 0.62566774767746 85.468 > 2 8 Rb 0.51949348059781 0.82550016925301 0.62566774767746 85.468 > 2 9 Rb 0.31902567543608 0.48696158463502 0.12538448546277 85.468 > 3 10 Rb 0.81902567543608 0.48696158463502 0.12538448546277 85.468 > 3 11 Rb 0.31902567543608 0.98696158463502 0.12538448546277 85.468 > 3 12 Rb 0.81902567543608 0.98696158463502 0.12538448546277 85.468 > 3 13 Rb 0.30600668865520 0.48050651940219 0.62566774767746 85.468 > 4 14 Rb 0.80600668865520 0.48050651940219 0.62566774767746 85.468 > 4 15 Rb 0.30600668865520 0.98050651940219 0.62566774767746 85.468 > 4 16 Rb 0.80600668865520 0.98050651940219 0.62566774767746 85.468 > 4 17 Rb 0.33206409080106 0.31902567543608 0.87461551453723 85.468 > 5 18 Rb 0.83206409080106 0.31902567543608 0.87461551453723 85.468 > 5 19 Rb 0.33206409080106 0.81902567543608 0.87461551453723 85.468 > 5 20 Rb 0.83206409080106 0.81902567543608 0.87461551453723 85.468 > 5 21 Rb 0.32550016925301 0.30600668865520 0.37433225232254 85.468 > 6 22 Rb 0.82550016925301 0.30600668865520 0.37433225232254 85.468 > 6 23 Rb 0.32550016925301 0.80600668865520 0.37433225232254 85.468 > 6 24 Rb 0.82550016925301 0.80600668865520 0.37433225232254 85.468 > 6 25 Rb 0.17449983074699 0.19399331134480 0.62566774767746 85.468 > 7 26 Rb 0.67449983074699 0.19399331134480 0.62566774767746 85.468 > 7 27 Rb 0.17449983074699 0.69399331134480 0.62566774767746 85.468 > 7 28 Rb 0.67449983074699 0.69399331134480 0.62566774767746 85.468 > 7 29 Rb 0.16793590919894 0.18097432456392 0.12538448546277 85.468 > 8 30 Rb 0.66793590919894 0.18097432456392 0.12538448546277 85.468 > 8 31 Rb 0.16793590919894 0.68097432456392 0.12538448546277 85.468 > 8 32 Rb 0.66793590919894 0.68097432456392 0.12538448546277 85.468 > 8 33 Rb 0.19399331134480 0.01949348059781 0.37433225232254 85.468 > 9 34 Rb 0.69399331134480 0.01949348059781 0.37433225232254 85.468 > 9 35 Rb 0.19399331134480 0.51949348059781 0.37433225232254 85.468 > 9 36 Rb 0.69399331134480 0.51949348059781 0.37433225232254 85.468 > 9 37 Rb 0.18097432456392 0.01303841536498 0.87461551453723 85.468 > 10 38 Rb 0.68097432456392 0.01303841536498 0.87461551453723 85.468 > 10 39 Rb 0.18097432456392 0.51303841536498 0.87461551453723 85.468 > 10 40 Rb 0.68097432456392 0.51303841536498 0.87461551453723 85.468 > 10 41 Rb 0.48050651940219 0.17449983074699 0.37433225232254 85.468 > 11 42 Rb 0.98050651940219 0.17449983074699 0.37433225232254 85.468 > 11 43 Rb 0.48050651940219 0.67449983074699 0.37433225232254 85.468 > 11 44 Rb 0.98050651940219 0.67449983074699 0.37433225232254 85.468 > 11 45 Rb 0.48696158463502 0.16793590919894 0.87461551453723 85.468 > 12 46 Rb 0.98696158463502 0.16793590919894 0.87461551453723 85.468 > 12 47 Rb 0.48696158463502 0.66793590919894 0.87461551453723 85.468 > 12 48 Rb 0.98696158463502 0.66793590919894 0.87461551453723 85.468 > 12 *49 Ti 0.16666666666667 0.33333333333333 0.31716024894250 47.867 > 13 50 Ti 0.66666666666667 0.33333333333333 0.31716024894250 47.867 > 13 51 Ti 0.16666666666667 0.83333333333333 0.31716024894250 47.867 > 13 52 Ti 0.66666666666667 0.83333333333333 0.31716024894250 47.867 > 13 *53 Ti 0.16666666666667 0.33333333333333 0.93448789326413 47.867 > 14 54 Ti 0.66666666666667 0.33333333333333 0.93448789326413 47.867 > 14 55 Ti 0.16666666666667 0.83333333333333 0.93448789326413 47.867 > 14 56 Ti 0.66666666666667 0.83333333333333 0.93448789326413 47.867 > 14 57 Ti 0.33333333333333 0.16666666666667 0.68283975105750 47.867 > 15 58 Ti 0.83333333333333 0.16666666666667 0.68283975105750 47.867 > 15 59 Ti 0.33333333333333 0.66666666666667 0.68283975105750 47.867 > 15 60 Ti 0.83333333333333 0.66666666666667 0.68283975105750 47.867 > 15 61 Ti 0.33333333333333 0.16666666666667 0.06551210673587 47.867 > 16 62 Ti 0.83333333333333 0.16666666666667 0.06551210673587 47.867 > 16 63 Ti 0.33333333333333 0.66666666666667 0.06551210673587 47.867 > 16 64 Ti 0.83333333333333 0.66666666666667 0.06551210673587 47.867 > 16 *65 O 0.25944318915888 0.41663661135784 0.87877872484917 15.999 > 17 66 O 0.75944318915888 0.41663661135784 0.87877872484917 15.999 > 17 67 O 0.25944318915888 0.91663661135784 0.87877872484917 15.999 > 17 68 O 0.75944318915888 0.91663661135784 0.87877872484917 15.999 > 17 *69 O 0.26170249953790 0.41382948612315 0.37247414544892 15.999 > 18 70 O 0.76170249953790 0.41382948612315 0.37247414544892 15.999 > 18 71 O 0.26170249953790 0.91382948612315 0.37247414544892 15.999 > 18 72 O 0.76170249953790 0.91382948612315 0.37247414544892 15.999 > 18 73 O 0.08617051387685 0.34787301341476 0.37247414544892 15.999 > 19 74 O 0.58617051387685 0.34787301341476 0.37247414544892 15.999 > 19 75 O 0.08617051387685 0.84787301341476 0.37247414544892 15.999 > 19 76 O 0.58617051387685 0.84787301341476 0.37247414544892 15.999 > 19 77 O 0.08336338864216 0.34280657780105 0.87877872484917 15.999 > 20 78 O 0.58336338864216 0.34280657780105 0.87877872484917 15.999 > 20 79 O 0.08336338864216 0.84280657780104 0.87877872484917 15.999 > 20 80 O 0.58336338864216 0.84280657780104 0.87877872484917 15.999 > 20 *81 O 0.16666666666667 0.33333333333333 0.12617119771891 15.999 > 21 82 O 0.66666666666667 0.33333333333333 0.12617119771891 15.999 > 21 83 O 0.16666666666667 0.83333333333333 0.12617119771891 15.999 > 21 84 O 0.66666666666667 0.83333333333333 0.12617119771891 15.999 > 21 85 O 0.15719342219895 0.24055681084112 0.87877872484917 15.999 > 22 86 O 0.65719342219896 0.24055681084112 0.87877872484917 15.999 > 22 87 O 0.15719342219895 0.74055681084112 0.87877872484917 15.999 > 22 88 O 0.65719342219896 0.74055681084112 0.87877872484917 15.999 > 22 89 O 0.15212698658524 0.23829750046210 0.37247414544892 15.999 > 23 90 O 0.65212698658524 0.23829750046210 0.37247414544892 15.999 > 23 91 O 0.15212698658524 0.73829750046210 0.37247414544892 15.999 > 23 92 O 0.65212698658524 0.73829750046210 0.37247414544892 15.999 > 23 93 O 0.34787301341476 0.26170249953790 0.62752585455108 15.999 > 24 94 O 0.84787301341476 0.26170249953790 0.62752585455108 15.999 > 24 95 O 0.34787301341476 0.76170249953790 0.62752585455108 15.999 > 24 96 O 0.84787301341476 0.76170249953790 0.62752585455108 15.999 > 24 97 O 0.34280657780105 0.25944318915888 0.12122127515083 15.999 > 25 98 O 0.84280657780104 0.25944318915888 0.12122127515083 15.999 > 25 99 O 0.34280657780105 0.75944318915888 0.12122127515083 15.999 > 25 100 O 0.84280657780104 0.75944318915888 0.12122127515083 15.999 > 25 101 O 0.33333333333333 0.16666666666667 0.87382880228109 15.999 > 26 102 O 0.83333333333333 0.16666666666667 0.87382880228109 15.999 > 26 103 O 0.33333333333333 0.66666666666667 0.87382880228109 15.999 > 26 104 O 0.83333333333333 0.66666666666667 0.87382880228109 15.999 > 26 105 O 0.41663661135784 0.15719342219895 0.12122127515083 15.999 > 27 106 O 0.91663661135784 0.15719342219895 0.12122127515083 15.999 > 27 107 O 0.41663661135784 0.65719342219896 0.12122127515083 15.999 > 27 108 O 0.91663661135784 0.65719342219896 0.12122127515083 15.999 > 27 109 O 0.41382948612315 0.15212698658524 0.62752585455108 15.999 > 28 110 O 0.91382948612315 0.15212698658524 0.62752585455108 15.999 > 28 111 O 0.41382948612315 0.65212698658524 0.62752585455108 15.999 > 28 112 O 0.91382948612315 0.65212698658524 0.62752585455108 15.999 > 28 113 O 0.23829750046210 0.08617051387685 0.62752585455108 15.999 > 29 114 O 0.73829750046210 0.08617051387685 0.62752585455108 15.999 > 29 115 O 0.23829750046210 0.58617051387685 0.62752585455108 15.999 > 29 116 O 0.73829750046210 0.58617051387685 0.62752585455108 15.999 > 29 117 O 0.24055681084112 0.08336338864216 0.12122127515083 15.999 > 30 118 O 0.74055681084112 0.08336338864216 0.12122127515083 15.999 > 30 119 O 0.24055681084112 0.58336338864216 0.12122127515083 15.999 > 30 120 O 0.74055681084112 0.58336338864216 0.12122127515083 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4147370 0.0000026 0.0000000 -0.0000026 2.4147370 0.0000000 0.0000000 0.0000000 2.5209458 -------------------------- Born effective charges -------------------------- 1 Rb 1.2892318 0.3788483 0.0158484 0.3568265 0.9336484 0.0298747 0.0671901 0.0584392 1.0253107 2 Rb 1.1205491 0.3708478 -0.0183343 0.3293540 0.9803668 -0.0278409 -0.0576542 -0.0579559 1.4261589 3 Rb 0.7039877 -0.0189357 0.0179480 -0.0409574 1.5188925 -0.0286624 0.0170148 -0.0874080 1.0253107 4 Rb 0.7122161 -0.0936028 -0.0149438 -0.1350966 1.3886998 0.0297984 -0.0213642 0.0789080 1.4261589 5 Rb 1.3411008 -0.3268800 -0.0337964 -0.3489017 0.8817794 -0.0012122 -0.0842049 0.0289687 1.0253107 6 Rb 1.3186086 -0.2150043 0.0332780 -0.2564981 0.7823072 -0.0019575 0.0790184 -0.0209520 1.4261589 7 Rb 1.3186086 -0.2150043 0.0332780 -0.2564981 0.7823072 -0.0019575 0.0790184 -0.0209520 1.4261589 8 Rb 1.3411008 -0.3268800 -0.0337964 -0.3489017 0.8817794 -0.0012122 -0.0842049 0.0289687 1.0253107 9 Rb 0.7122161 -0.0936028 -0.0149438 -0.1350966 1.3886998 0.0297984 -0.0213642 0.0789080 1.4261589 10 Rb 0.7039877 -0.0189357 0.0179480 -0.0409574 1.5188925 -0.0286624 0.0170148 -0.0874080 1.0253107 11 Rb 1.1205491 0.3708478 -0.0183343 0.3293540 0.9803668 -0.0278409 -0.0576542 -0.0579559 1.4261589 12 Rb 1.2892318 0.3788483 0.0158484 0.3568265 0.9336484 0.0298747 0.0671901 0.0584392 1.0253107 13 Ti 2.6358248 -0.1143373 -0.0000000 0.1143373 2.6358247 -0.0000000 0.0000000 -0.0000000 2.9275699 14 Ti 2.6970206 -0.1128657 -0.0000000 0.1128657 2.6970206 -0.0000000 0.0000000 -0.0000000 2.7777941 15 Ti 2.6358248 -0.1143373 -0.0000000 0.1143373 2.6358247 -0.0000000 0.0000000 -0.0000000 2.9275699 16 Ti 2.6970206 -0.1128657 -0.0000000 0.1128657 2.6970206 -0.0000000 0.0000000 -0.0000000 2.7777941 17 O -1.4252909 -0.4519631 0.2303439 -0.4793550 -2.2668776 0.4073092 0.3336112 0.4937167 -1.4303279 18 O -1.4606009 -0.4731245 -0.2491370 -0.5120417 -2.1733685 -0.3871653 -0.3602641 -0.4898665 -1.5585318 19 O -2.4217661 -0.0428872 0.4598635 -0.0818045 -1.2122033 -0.0221763 0.6043689 -0.0670646 -1.5585318 20 O -2.4597535 -0.1178923 -0.4679121 -0.1452842 -1.2324150 -0.0041709 -0.5943768 0.0420575 -1.4303279 21 O -0.8293326 0.0324659 -0.0000000 -0.0324659 -0.8293326 -0.0000000 0.0000000 -0.0000000 -4.0931936 22 O -1.6532083 0.6109432 0.2375682 0.5835513 -2.0389601 -0.4031383 0.2607656 -0.5357742 -1.4303279 23 O -1.5685871 0.5743876 -0.2107265 0.5354704 -2.0653823 0.4093416 -0.2441048 0.5569311 -1.5585318 24 O -1.5685871 0.5743876 -0.2107265 0.5354704 -2.0653823 0.4093416 -0.2441048 0.5569311 -1.5585318 25 O -1.6532083 0.6109432 0.2375682 0.5835513 -2.0389601 -0.4031383 0.2607656 -0.5357742 -1.4303279 26 O -0.8293326 0.0324659 -0.0000000 -0.0324659 -0.8293326 -0.0000000 0.0000000 -0.0000000 -4.0931936 27 O -2.4597535 -0.1178923 -0.4679121 -0.1452842 -1.2324150 -0.0041709 -0.5943768 0.0420575 -1.4303279 28 O -2.4217661 -0.0428872 0.4598635 -0.0818045 -1.2122033 -0.0221763 0.6043689 -0.0670646 -1.5585318 29 O -1.4606009 -0.4731245 -0.2491370 -0.5120417 -2.1733685 -0.3871653 -0.3602641 -0.4898665 -1.5585318 30 O -1.4252909 -0.4519631 0.2303439 -0.4793550 -2.2668776 0.4073092 0.3336112 0.4937167 -1.4303279 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2760 Number of blocks in projector: 1250 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1244 Use submatrix version of eigh solver. (1) Block: 500 / 1244 (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) 11 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1000 / 1244 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1244 / 1244 (1) 235 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1188 Use submatrix version of eigh solver. (1) Block: 500 / 1188 (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: 1000 / 1188 (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: 1188 / 1188 (1) 172 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2760, 2716), data: False |-- (328, 321), data: True |-- (1188, 1172), data: False |-- (1188, 32), data: (1188, 48) @ (48, 32) |-- (188, 172), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1244, 1223), data: False |-- (1244, 30), data: (1244, 51) @ (51, 30) |-- (244, 235), data: True |-- (500, 479), data: False |-- (500, 16), data: (500, 37) @ (37, 16) |-- (250, 233), data: True |-- (250, 230), data: True |-- (500, 479), data: False |-- (500, 11), data: (500, 32) @ (32, 11) |-- (250, 234), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 640 - Time: 0.827 Solver_block: 200 / 640 - Time: 0.774 Solver_block: 300 / 640 - Time: 0.773 Solver_block: 400 / 640 - Time: 0.768 Solver_block: 500 / 640 - Time: 0.772 Solver_block: 600 / 640 - Time: 0.764 Solver_block: 640 / 640 - Time: 0.396 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.185 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2760 Number of blocks in projector: 1250 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1244 Use submatrix version of eigh solver. (1) Block: 500 / 1244 (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) 11 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1000 / 1244 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 1244 / 1244 (1) 235 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1188 Use submatrix version of eigh solver. (1) Block: 500 / 1188 (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: 1000 / 1188 (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: 1188 / 1188 (1) 172 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2760, 2716), data: False |-- (328, 321), data: True |-- (1188, 1172), data: False |-- (1188, 32), data: (1188, 48) @ (48, 32) |-- (188, 172), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1244, 1223), data: False |-- (1244, 30), data: (1244, 51) @ (51, 30) |-- (244, 235), data: True |-- (500, 479), data: False |-- (500, 16), data: (500, 37) @ (37, 16) |-- (250, 233), data: True |-- (250, 230), data: True |-- (500, 479), data: False |-- (500, 11), data: (500, 32) @ (32, 11) |-- (250, 234), 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 2026-01-08 23:08:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:08:39]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3 (147) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.725389838637277 0.000000000000000 0.000000000000000 b -4.862694919318638 8.422434661966923 0.000000000000000 c 0.000000000000000 0.000000000000000 9.968192620000000 Atomic positions (fractional): 1 Rb 0.02607683072996 0.66412818160212 0.12538448546277 85.468 2 Rb 0.03898696119562 0.65100033850602 0.62566774767746 85.468 3 Rb 0.63805135087216 0.97392316927004 0.12538448546277 85.468 4 Rb 0.61201337731039 0.96101303880438 0.62566774767746 85.468 5 Rb 0.66412818160212 0.63805135087216 0.87461551453723 85.468 6 Rb 0.65100033850602 0.61201337731039 0.37433225232254 85.468 7 Rb 0.34899966149398 0.38798662268961 0.62566774767746 85.468 8 Rb 0.33587181839788 0.36194864912784 0.12538448546277 85.468 9 Rb 0.38798662268961 0.03898696119562 0.37433225232254 85.468 10 Rb 0.36194864912784 0.02607683072996 0.87461551453723 85.468 11 Rb 0.96101303880438 0.34899966149398 0.37433225232254 85.468 12 Rb 0.97392316927004 0.33587181839788 0.87461551453723 85.468 13 Ti 0.33333333333333 0.66666666666667 0.31716024894250 47.867 14 Ti 0.33333333333333 0.66666666666667 0.93448789326413 47.867 15 Ti 0.66666666666667 0.33333333333333 0.68283975105750 47.867 16 Ti 0.66666666666667 0.33333333333333 0.06551210673587 47.867 17 O 0.51888637831777 0.83327322271568 0.87877872484917 15.999 18 O 0.52340499907580 0.82765897224629 0.37247414544892 15.999 19 O 0.17234102775371 0.69574602682951 0.37247414544892 15.999 20 O 0.16672677728432 0.68561315560209 0.87877872484917 15.999 21 O 0.33333333333333 0.66666666666667 0.12617119771891 15.999 22 O 0.31438684439791 0.48111362168223 0.87877872484917 15.999 23 O 0.30425397317049 0.47659500092420 0.37247414544892 15.999 24 O 0.69574602682951 0.52340499907580 0.62752585455108 15.999 25 O 0.68561315560209 0.51888637831777 0.12122127515083 15.999 26 O 0.66666666666667 0.33333333333333 0.87382880228109 15.999 27 O 0.83327322271568 0.31438684439791 0.12122127515083 15.999 28 O 0.82765897224629 0.30425397317049 0.62752585455108 15.999 29 O 0.47659500092420 0.17234102775371 0.62752585455108 15.999 30 O 0.48111362168223 0.16672677728432 0.12122127515083 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.450779677274554 0.000000000000000 0.000000000000000 b -9.725389838637277 16.844869323933846 0.000000000000000 c 0.000000000000000 0.000000000000000 9.968192620000000 Atomic positions (fractional): 1 Rb 0.01303841536498 0.33206409080106 0.12538448546277 85.468 > 1 2 Rb 0.51303841536498 0.33206409080106 0.12538448546277 85.468 > 1 3 Rb 0.01303841536498 0.83206409080106 0.12538448546277 85.468 > 1 4 Rb 0.51303841536498 0.83206409080106 0.12538448546277 85.468 > 1 5 Rb 0.01949348059781 0.32550016925301 0.62566774767746 85.468 > 5 6 Rb 0.51949348059781 0.32550016925301 0.62566774767746 85.468 > 5 7 Rb 0.01949348059781 0.82550016925301 0.62566774767746 85.468 > 5 8 Rb 0.51949348059781 0.82550016925301 0.62566774767746 85.468 > 5 9 Rb 0.31902567543608 0.48696158463502 0.12538448546277 85.468 > 9 10 Rb 0.81902567543608 0.48696158463502 0.12538448546277 85.468 > 9 11 Rb 0.31902567543608 0.98696158463502 0.12538448546277 85.468 > 9 12 Rb 0.81902567543608 0.98696158463502 0.12538448546277 85.468 > 9 13 Rb 0.30600668865520 0.48050651940219 0.62566774767746 85.468 > 13 14 Rb 0.80600668865520 0.48050651940219 0.62566774767746 85.468 > 13 15 Rb 0.30600668865520 0.98050651940219 0.62566774767746 85.468 > 13 16 Rb 0.80600668865520 0.98050651940219 0.62566774767746 85.468 > 13 17 Rb 0.33206409080106 0.31902567543608 0.87461551453723 85.468 > 17 18 Rb 0.83206409080106 0.31902567543608 0.87461551453723 85.468 > 17 19 Rb 0.33206409080106 0.81902567543608 0.87461551453723 85.468 > 17 20 Rb 0.83206409080106 0.81902567543608 0.87461551453723 85.468 > 17 21 Rb 0.32550016925301 0.30600668865520 0.37433225232254 85.468 > 21 22 Rb 0.82550016925301 0.30600668865520 0.37433225232254 85.468 > 21 23 Rb 0.32550016925301 0.80600668865520 0.37433225232254 85.468 > 21 24 Rb 0.82550016925301 0.80600668865520 0.37433225232254 85.468 > 21 25 Rb 0.17449983074699 0.19399331134480 0.62566774767746 85.468 > 25 26 Rb 0.67449983074699 0.19399331134480 0.62566774767746 85.468 > 25 27 Rb 0.17449983074699 0.69399331134480 0.62566774767746 85.468 > 25 28 Rb 0.67449983074699 0.69399331134480 0.62566774767746 85.468 > 25 29 Rb 0.16793590919894 0.18097432456392 0.12538448546277 85.468 > 29 30 Rb 0.66793590919894 0.18097432456392 0.12538448546277 85.468 > 29 31 Rb 0.16793590919894 0.68097432456392 0.12538448546277 85.468 > 29 32 Rb 0.66793590919894 0.68097432456392 0.12538448546277 85.468 > 29 33 Rb 0.19399331134480 0.01949348059781 0.37433225232254 85.468 > 33 34 Rb 0.69399331134480 0.01949348059781 0.37433225232254 85.468 > 33 35 Rb 0.19399331134480 0.51949348059781 0.37433225232254 85.468 > 33 36 Rb 0.69399331134480 0.51949348059781 0.37433225232254 85.468 > 33 37 Rb 0.18097432456392 0.01303841536498 0.87461551453723 85.468 > 37 38 Rb 0.68097432456392 0.01303841536498 0.87461551453723 85.468 > 37 39 Rb 0.18097432456392 0.51303841536498 0.87461551453723 85.468 > 37 40 Rb 0.68097432456392 0.51303841536498 0.87461551453723 85.468 > 37 41 Rb 0.48050651940219 0.17449983074699 0.37433225232254 85.468 > 41 42 Rb 0.98050651940219 0.17449983074699 0.37433225232254 85.468 > 41 43 Rb 0.48050651940219 0.67449983074699 0.37433225232254 85.468 > 41 44 Rb 0.98050651940219 0.67449983074699 0.37433225232254 85.468 > 41 45 Rb 0.48696158463502 0.16793590919894 0.87461551453723 85.468 > 45 46 Rb 0.98696158463502 0.16793590919894 0.87461551453723 85.468 > 45 47 Rb 0.48696158463502 0.66793590919894 0.87461551453723 85.468 > 45 48 Rb 0.98696158463502 0.66793590919894 0.87461551453723 85.468 > 45 49 Ti 0.16666666666667 0.33333333333333 0.31716024894250 47.867 > 49 50 Ti 0.66666666666667 0.33333333333333 0.31716024894250 47.867 > 49 51 Ti 0.16666666666667 0.83333333333333 0.31716024894250 47.867 > 49 52 Ti 0.66666666666667 0.83333333333333 0.31716024894250 47.867 > 49 53 Ti 0.16666666666667 0.33333333333333 0.93448789326413 47.867 > 53 54 Ti 0.66666666666667 0.33333333333333 0.93448789326413 47.867 > 53 55 Ti 0.16666666666667 0.83333333333333 0.93448789326413 47.867 > 53 56 Ti 0.66666666666667 0.83333333333333 0.93448789326413 47.867 > 53 57 Ti 0.33333333333333 0.16666666666667 0.68283975105750 47.867 > 57 58 Ti 0.83333333333333 0.16666666666667 0.68283975105750 47.867 > 57 59 Ti 0.33333333333333 0.66666666666667 0.68283975105750 47.867 > 57 60 Ti 0.83333333333333 0.66666666666667 0.68283975105750 47.867 > 57 61 Ti 0.33333333333333 0.16666666666667 0.06551210673587 47.867 > 61 62 Ti 0.83333333333333 0.16666666666667 0.06551210673587 47.867 > 61 63 Ti 0.33333333333333 0.66666666666667 0.06551210673587 47.867 > 61 64 Ti 0.83333333333333 0.66666666666667 0.06551210673587 47.867 > 61 65 O 0.25944318915888 0.41663661135784 0.87877872484917 15.999 > 65 66 O 0.75944318915888 0.41663661135784 0.87877872484917 15.999 > 65 67 O 0.25944318915888 0.91663661135784 0.87877872484917 15.999 > 65 68 O 0.75944318915888 0.91663661135784 0.87877872484917 15.999 > 65 69 O 0.26170249953790 0.41382948612315 0.37247414544892 15.999 > 69 70 O 0.76170249953790 0.41382948612315 0.37247414544892 15.999 > 69 71 O 0.26170249953790 0.91382948612315 0.37247414544892 15.999 > 69 72 O 0.76170249953790 0.91382948612315 0.37247414544892 15.999 > 69 73 O 0.08617051387685 0.34787301341476 0.37247414544892 15.999 > 73 74 O 0.58617051387685 0.34787301341476 0.37247414544892 15.999 > 73 75 O 0.08617051387685 0.84787301341476 0.37247414544892 15.999 > 73 76 O 0.58617051387685 0.84787301341476 0.37247414544892 15.999 > 73 77 O 0.08336338864216 0.34280657780105 0.87877872484917 15.999 > 77 78 O 0.58336338864216 0.34280657780105 0.87877872484917 15.999 > 77 79 O 0.08336338864216 0.84280657780104 0.87877872484917 15.999 > 77 80 O 0.58336338864216 0.84280657780104 0.87877872484917 15.999 > 77 81 O 0.16666666666667 0.33333333333333 0.12617119771891 15.999 > 81 82 O 0.66666666666667 0.33333333333333 0.12617119771891 15.999 > 81 83 O 0.16666666666667 0.83333333333333 0.12617119771891 15.999 > 81 84 O 0.66666666666667 0.83333333333333 0.12617119771891 15.999 > 81 85 O 0.15719342219895 0.24055681084112 0.87877872484917 15.999 > 85 86 O 0.65719342219896 0.24055681084112 0.87877872484917 15.999 > 85 87 O 0.15719342219895 0.74055681084112 0.87877872484917 15.999 > 85 88 O 0.65719342219896 0.74055681084112 0.87877872484917 15.999 > 85 89 O 0.15212698658524 0.23829750046210 0.37247414544892 15.999 > 89 90 O 0.65212698658524 0.23829750046210 0.37247414544892 15.999 > 89 91 O 0.15212698658524 0.73829750046210 0.37247414544892 15.999 > 89 92 O 0.65212698658524 0.73829750046210 0.37247414544892 15.999 > 89 93 O 0.34787301341476 0.26170249953790 0.62752585455108 15.999 > 93 94 O 0.84787301341476 0.26170249953790 0.62752585455108 15.999 > 93 95 O 0.34787301341476 0.76170249953790 0.62752585455108 15.999 > 93 96 O 0.84787301341476 0.76170249953790 0.62752585455108 15.999 > 93 97 O 0.34280657780105 0.25944318915888 0.12122127515083 15.999 > 97 98 O 0.84280657780104 0.25944318915888 0.12122127515083 15.999 > 97 99 O 0.34280657780105 0.75944318915888 0.12122127515083 15.999 > 97 100 O 0.84280657780104 0.75944318915888 0.12122127515083 15.999 > 97 101 O 0.33333333333333 0.16666666666667 0.87382880228109 15.999 > 101 102 O 0.83333333333333 0.16666666666667 0.87382880228109 15.999 > 101 103 O 0.33333333333333 0.66666666666667 0.87382880228109 15.999 > 101 104 O 0.83333333333333 0.66666666666667 0.87382880228109 15.999 > 101 105 O 0.41663661135784 0.15719342219895 0.12122127515083 15.999 > 105 106 O 0.91663661135784 0.15719342219895 0.12122127515083 15.999 > 105 107 O 0.41663661135784 0.65719342219896 0.12122127515083 15.999 > 105 108 O 0.91663661135784 0.65719342219896 0.12122127515083 15.999 > 105 109 O 0.41382948612315 0.15212698658524 0.62752585455108 15.999 > 109 110 O 0.91382948612315 0.15212698658524 0.62752585455108 15.999 > 109 111 O 0.41382948612315 0.65212698658524 0.62752585455108 15.999 > 109 112 O 0.91382948612315 0.65212698658524 0.62752585455108 15.999 > 109 113 O 0.23829750046210 0.08617051387685 0.62752585455108 15.999 > 113 114 O 0.73829750046210 0.08617051387685 0.62752585455108 15.999 > 113 115 O 0.23829750046210 0.58617051387685 0.62752585455108 15.999 > 113 116 O 0.73829750046210 0.58617051387685 0.62752585455108 15.999 > 113 117 O 0.24055681084112 0.08336338864216 0.12122127515083 15.999 > 117 118 O 0.74055681084112 0.08336338864216 0.12122127515083 15.999 > 117 119 O 0.24055681084112 0.58336338864216 0.12122127515083 15.999 > 117 120 O 0.74055681084112 0.58336338864216 0.12122127515083 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4147370 0.0000026 0.0000000 -0.0000026 2.4147370 0.0000000 0.0000000 0.0000000 2.5209458 -------------------------- Born effective charges -------------------------- 1 Rb 1.2892318 0.3788483 0.0158484 0.3568265 0.9336484 0.0298747 0.0671901 0.0584392 1.0253107 2 Rb 1.1205491 0.3708478 -0.0183343 0.3293540 0.9803668 -0.0278409 -0.0576542 -0.0579559 1.4261589 3 Rb 0.7039877 -0.0189357 0.0179480 -0.0409574 1.5188925 -0.0286624 0.0170148 -0.0874080 1.0253107 4 Rb 0.7122161 -0.0936028 -0.0149438 -0.1350966 1.3886998 0.0297984 -0.0213642 0.0789080 1.4261589 5 Rb 1.3411008 -0.3268800 -0.0337964 -0.3489017 0.8817794 -0.0012122 -0.0842049 0.0289687 1.0253107 6 Rb 1.3186086 -0.2150043 0.0332780 -0.2564981 0.7823072 -0.0019575 0.0790184 -0.0209520 1.4261589 7 Rb 1.3186086 -0.2150043 0.0332780 -0.2564981 0.7823072 -0.0019575 0.0790184 -0.0209520 1.4261589 8 Rb 1.3411008 -0.3268800 -0.0337964 -0.3489017 0.8817794 -0.0012122 -0.0842049 0.0289687 1.0253107 9 Rb 0.7122161 -0.0936028 -0.0149438 -0.1350966 1.3886998 0.0297984 -0.0213642 0.0789080 1.4261589 10 Rb 0.7039877 -0.0189357 0.0179480 -0.0409574 1.5188925 -0.0286624 0.0170148 -0.0874080 1.0253107 11 Rb 1.1205491 0.3708478 -0.0183343 0.3293540 0.9803668 -0.0278409 -0.0576542 -0.0579559 1.4261589 12 Rb 1.2892318 0.3788483 0.0158484 0.3568265 0.9336484 0.0298747 0.0671901 0.0584392 1.0253107 13 Ti 2.6358248 -0.1143373 -0.0000000 0.1143373 2.6358247 -0.0000000 0.0000000 -0.0000000 2.9275699 14 Ti 2.6970206 -0.1128657 -0.0000000 0.1128657 2.6970206 -0.0000000 0.0000000 -0.0000000 2.7777941 15 Ti 2.6358248 -0.1143373 -0.0000000 0.1143373 2.6358247 -0.0000000 0.0000000 -0.0000000 2.9275699 16 Ti 2.6970206 -0.1128657 -0.0000000 0.1128657 2.6970206 -0.0000000 0.0000000 -0.0000000 2.7777941 17 O -1.4252909 -0.4519631 0.2303439 -0.4793550 -2.2668776 0.4073092 0.3336112 0.4937167 -1.4303279 18 O -1.4606009 -0.4731245 -0.2491370 -0.5120417 -2.1733685 -0.3871653 -0.3602641 -0.4898665 -1.5585318 19 O -2.4217661 -0.0428872 0.4598635 -0.0818045 -1.2122033 -0.0221763 0.6043689 -0.0670646 -1.5585318 20 O -2.4597535 -0.1178923 -0.4679121 -0.1452842 -1.2324150 -0.0041709 -0.5943768 0.0420575 -1.4303279 21 O -0.8293326 0.0324659 -0.0000000 -0.0324659 -0.8293326 -0.0000000 0.0000000 -0.0000000 -4.0931936 22 O -1.6532083 0.6109432 0.2375682 0.5835513 -2.0389601 -0.4031383 0.2607656 -0.5357742 -1.4303279 23 O -1.5685871 0.5743876 -0.2107265 0.5354704 -2.0653823 0.4093416 -0.2441048 0.5569311 -1.5585318 24 O -1.5685871 0.5743876 -0.2107265 0.5354704 -2.0653823 0.4093416 -0.2441048 0.5569311 -1.5585318 25 O -1.6532083 0.6109432 0.2375682 0.5835513 -2.0389601 -0.4031383 0.2607656 -0.5357742 -1.4303279 26 O -0.8293326 0.0324659 -0.0000000 -0.0324659 -0.8293326 -0.0000000 0.0000000 -0.0000000 -4.0931936 27 O -2.4597535 -0.1178923 -0.4679121 -0.1452842 -1.2324150 -0.0041709 -0.5943768 0.0420575 -1.4303279 28 O -2.4217661 -0.0428872 0.4598635 -0.0818045 -1.2122033 -0.0221763 0.6043689 -0.0670646 -1.5585318 29 O -1.4606009 -0.4731245 -0.2491370 -0.5120417 -2.1733685 -0.3871653 -0.3602641 -0.4898665 -1.5585318 30 O -1.4252909 -0.4519631 0.2303439 -0.4793550 -2.2668776 0.4073092 0.3336112 0.4937167 -1.4303279 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000012 (yyy) -0.00000012 (yyy) -0.00000012 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000011 (xy) 0.00000011 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:09:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:09:09]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3 (147) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.725389838637277 0.000000000000000 0.000000000000000 b -4.862694919318638 8.422434661966923 0.000000000000000 c 0.000000000000000 0.000000000000000 9.968192620000000 Atomic positions (fractional): 1 Rb 0.02607683072996 0.66412818160212 0.12538448546277 85.468 2 Rb 0.03898696119562 0.65100033850602 0.62566774767746 85.468 3 Rb 0.63805135087216 0.97392316927004 0.12538448546277 85.468 4 Rb 0.61201337731039 0.96101303880438 0.62566774767746 85.468 5 Rb 0.66412818160212 0.63805135087216 0.87461551453723 85.468 6 Rb 0.65100033850602 0.61201337731039 0.37433225232254 85.468 7 Rb 0.34899966149398 0.38798662268961 0.62566774767746 85.468 8 Rb 0.33587181839788 0.36194864912784 0.12538448546277 85.468 9 Rb 0.38798662268961 0.03898696119562 0.37433225232254 85.468 10 Rb 0.36194864912784 0.02607683072996 0.87461551453723 85.468 11 Rb 0.96101303880438 0.34899966149398 0.37433225232254 85.468 12 Rb 0.97392316927004 0.33587181839788 0.87461551453723 85.468 13 Ti 0.33333333333333 0.66666666666667 0.31716024894250 47.867 14 Ti 0.33333333333333 0.66666666666667 0.93448789326413 47.867 15 Ti 0.66666666666667 0.33333333333333 0.68283975105750 47.867 16 Ti 0.66666666666667 0.33333333333333 0.06551210673587 47.867 17 O 0.51888637831777 0.83327322271568 0.87877872484917 15.999 18 O 0.52340499907580 0.82765897224629 0.37247414544892 15.999 19 O 0.17234102775371 0.69574602682951 0.37247414544892 15.999 20 O 0.16672677728432 0.68561315560209 0.87877872484917 15.999 21 O 0.33333333333333 0.66666666666667 0.12617119771891 15.999 22 O 0.31438684439791 0.48111362168223 0.87877872484917 15.999 23 O 0.30425397317049 0.47659500092420 0.37247414544892 15.999 24 O 0.69574602682951 0.52340499907580 0.62752585455108 15.999 25 O 0.68561315560209 0.51888637831777 0.12122127515083 15.999 26 O 0.66666666666667 0.33333333333333 0.87382880228109 15.999 27 O 0.83327322271568 0.31438684439791 0.12122127515083 15.999 28 O 0.82765897224629 0.30425397317049 0.62752585455108 15.999 29 O 0.47659500092420 0.17234102775371 0.62752585455108 15.999 30 O 0.48111362168223 0.16672677728432 0.12122127515083 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.450779677274554 0.000000000000000 0.000000000000000 b -9.725389838637277 16.844869323933846 0.000000000000000 c 0.000000000000000 0.000000000000000 9.968192620000000 Atomic positions (fractional): 1 Rb 0.01303841536498 0.33206409080106 0.12538448546277 85.468 > 1 2 Rb 0.51303841536498 0.33206409080106 0.12538448546277 85.468 > 1 3 Rb 0.01303841536498 0.83206409080106 0.12538448546277 85.468 > 1 4 Rb 0.51303841536498 0.83206409080106 0.12538448546277 85.468 > 1 5 Rb 0.01949348059781 0.32550016925301 0.62566774767746 85.468 > 5 6 Rb 0.51949348059781 0.32550016925301 0.62566774767746 85.468 > 5 7 Rb 0.01949348059781 0.82550016925301 0.62566774767746 85.468 > 5 8 Rb 0.51949348059781 0.82550016925301 0.62566774767746 85.468 > 5 9 Rb 0.31902567543608 0.48696158463502 0.12538448546277 85.468 > 9 10 Rb 0.81902567543608 0.48696158463502 0.12538448546277 85.468 > 9 11 Rb 0.31902567543608 0.98696158463502 0.12538448546277 85.468 > 9 12 Rb 0.81902567543608 0.98696158463502 0.12538448546277 85.468 > 9 13 Rb 0.30600668865520 0.48050651940219 0.62566774767746 85.468 > 13 14 Rb 0.80600668865520 0.48050651940219 0.62566774767746 85.468 > 13 15 Rb 0.30600668865520 0.98050651940219 0.62566774767746 85.468 > 13 16 Rb 0.80600668865520 0.98050651940219 0.62566774767746 85.468 > 13 17 Rb 0.33206409080106 0.31902567543608 0.87461551453723 85.468 > 17 18 Rb 0.83206409080106 0.31902567543608 0.87461551453723 85.468 > 17 19 Rb 0.33206409080106 0.81902567543608 0.87461551453723 85.468 > 17 20 Rb 0.83206409080106 0.81902567543608 0.87461551453723 85.468 > 17 21 Rb 0.32550016925301 0.30600668865520 0.37433225232254 85.468 > 21 22 Rb 0.82550016925301 0.30600668865520 0.37433225232254 85.468 > 21 23 Rb 0.32550016925301 0.80600668865520 0.37433225232254 85.468 > 21 24 Rb 0.82550016925301 0.80600668865520 0.37433225232254 85.468 > 21 25 Rb 0.17449983074699 0.19399331134480 0.62566774767746 85.468 > 25 26 Rb 0.67449983074699 0.19399331134480 0.62566774767746 85.468 > 25 27 Rb 0.17449983074699 0.69399331134480 0.62566774767746 85.468 > 25 28 Rb 0.67449983074699 0.69399331134480 0.62566774767746 85.468 > 25 29 Rb 0.16793590919894 0.18097432456392 0.12538448546277 85.468 > 29 30 Rb 0.66793590919894 0.18097432456392 0.12538448546277 85.468 > 29 31 Rb 0.16793590919894 0.68097432456392 0.12538448546277 85.468 > 29 32 Rb 0.66793590919894 0.68097432456392 0.12538448546277 85.468 > 29 33 Rb 0.19399331134480 0.01949348059781 0.37433225232254 85.468 > 33 34 Rb 0.69399331134480 0.01949348059781 0.37433225232254 85.468 > 33 35 Rb 0.19399331134480 0.51949348059781 0.37433225232254 85.468 > 33 36 Rb 0.69399331134480 0.51949348059781 0.37433225232254 85.468 > 33 37 Rb 0.18097432456392 0.01303841536498 0.87461551453723 85.468 > 37 38 Rb 0.68097432456392 0.01303841536498 0.87461551453723 85.468 > 37 39 Rb 0.18097432456392 0.51303841536498 0.87461551453723 85.468 > 37 40 Rb 0.68097432456392 0.51303841536498 0.87461551453723 85.468 > 37 41 Rb 0.48050651940219 0.17449983074699 0.37433225232254 85.468 > 41 42 Rb 0.98050651940219 0.17449983074699 0.37433225232254 85.468 > 41 43 Rb 0.48050651940219 0.67449983074699 0.37433225232254 85.468 > 41 44 Rb 0.98050651940219 0.67449983074699 0.37433225232254 85.468 > 41 45 Rb 0.48696158463502 0.16793590919894 0.87461551453723 85.468 > 45 46 Rb 0.98696158463502 0.16793590919894 0.87461551453723 85.468 > 45 47 Rb 0.48696158463502 0.66793590919894 0.87461551453723 85.468 > 45 48 Rb 0.98696158463502 0.66793590919894 0.87461551453723 85.468 > 45 49 Ti 0.16666666666667 0.33333333333333 0.31716024894250 47.867 > 49 50 Ti 0.66666666666667 0.33333333333333 0.31716024894250 47.867 > 49 51 Ti 0.16666666666667 0.83333333333333 0.31716024894250 47.867 > 49 52 Ti 0.66666666666667 0.83333333333333 0.31716024894250 47.867 > 49 53 Ti 0.16666666666667 0.33333333333333 0.93448789326413 47.867 > 53 54 Ti 0.66666666666667 0.33333333333333 0.93448789326413 47.867 > 53 55 Ti 0.16666666666667 0.83333333333333 0.93448789326413 47.867 > 53 56 Ti 0.66666666666667 0.83333333333333 0.93448789326413 47.867 > 53 57 Ti 0.33333333333333 0.16666666666667 0.68283975105750 47.867 > 57 58 Ti 0.83333333333333 0.16666666666667 0.68283975105750 47.867 > 57 59 Ti 0.33333333333333 0.66666666666667 0.68283975105750 47.867 > 57 60 Ti 0.83333333333333 0.66666666666667 0.68283975105750 47.867 > 57 61 Ti 0.33333333333333 0.16666666666667 0.06551210673587 47.867 > 61 62 Ti 0.83333333333333 0.16666666666667 0.06551210673587 47.867 > 61 63 Ti 0.33333333333333 0.66666666666667 0.06551210673587 47.867 > 61 64 Ti 0.83333333333333 0.66666666666667 0.06551210673587 47.867 > 61 65 O 0.25944318915888 0.41663661135784 0.87877872484917 15.999 > 65 66 O 0.75944318915888 0.41663661135784 0.87877872484917 15.999 > 65 67 O 0.25944318915888 0.91663661135784 0.87877872484917 15.999 > 65 68 O 0.75944318915888 0.91663661135784 0.87877872484917 15.999 > 65 69 O 0.26170249953790 0.41382948612315 0.37247414544892 15.999 > 69 70 O 0.76170249953790 0.41382948612315 0.37247414544892 15.999 > 69 71 O 0.26170249953790 0.91382948612315 0.37247414544892 15.999 > 69 72 O 0.76170249953790 0.91382948612315 0.37247414544892 15.999 > 69 73 O 0.08617051387685 0.34787301341476 0.37247414544892 15.999 > 73 74 O 0.58617051387685 0.34787301341476 0.37247414544892 15.999 > 73 75 O 0.08617051387685 0.84787301341476 0.37247414544892 15.999 > 73 76 O 0.58617051387685 0.84787301341476 0.37247414544892 15.999 > 73 77 O 0.08336338864216 0.34280657780105 0.87877872484917 15.999 > 77 78 O 0.58336338864216 0.34280657780105 0.87877872484917 15.999 > 77 79 O 0.08336338864216 0.84280657780104 0.87877872484917 15.999 > 77 80 O 0.58336338864216 0.84280657780104 0.87877872484917 15.999 > 77 81 O 0.16666666666667 0.33333333333333 0.12617119771891 15.999 > 81 82 O 0.66666666666667 0.33333333333333 0.12617119771891 15.999 > 81 83 O 0.16666666666667 0.83333333333333 0.12617119771891 15.999 > 81 84 O 0.66666666666667 0.83333333333333 0.12617119771891 15.999 > 81 85 O 0.15719342219895 0.24055681084112 0.87877872484917 15.999 > 85 86 O 0.65719342219896 0.24055681084112 0.87877872484917 15.999 > 85 87 O 0.15719342219895 0.74055681084112 0.87877872484917 15.999 > 85 88 O 0.65719342219896 0.74055681084112 0.87877872484917 15.999 > 85 89 O 0.15212698658524 0.23829750046210 0.37247414544892 15.999 > 89 90 O 0.65212698658524 0.23829750046210 0.37247414544892 15.999 > 89 91 O 0.15212698658524 0.73829750046210 0.37247414544892 15.999 > 89 92 O 0.65212698658524 0.73829750046210 0.37247414544892 15.999 > 89 93 O 0.34787301341476 0.26170249953790 0.62752585455108 15.999 > 93 94 O 0.84787301341476 0.26170249953790 0.62752585455108 15.999 > 93 95 O 0.34787301341476 0.76170249953790 0.62752585455108 15.999 > 93 96 O 0.84787301341476 0.76170249953790 0.62752585455108 15.999 > 93 97 O 0.34280657780105 0.25944318915888 0.12122127515083 15.999 > 97 98 O 0.84280657780104 0.25944318915888 0.12122127515083 15.999 > 97 99 O 0.34280657780105 0.75944318915888 0.12122127515083 15.999 > 97 100 O 0.84280657780104 0.75944318915888 0.12122127515083 15.999 > 97 101 O 0.33333333333333 0.16666666666667 0.87382880228109 15.999 > 101 102 O 0.83333333333333 0.16666666666667 0.87382880228109 15.999 > 101 103 O 0.33333333333333 0.66666666666667 0.87382880228109 15.999 > 101 104 O 0.83333333333333 0.66666666666667 0.87382880228109 15.999 > 101 105 O 0.41663661135784 0.15719342219895 0.12122127515083 15.999 > 105 106 O 0.91663661135784 0.15719342219895 0.12122127515083 15.999 > 105 107 O 0.41663661135784 0.65719342219896 0.12122127515083 15.999 > 105 108 O 0.91663661135784 0.65719342219896 0.12122127515083 15.999 > 105 109 O 0.41382948612315 0.15212698658524 0.62752585455108 15.999 > 109 110 O 0.91382948612315 0.15212698658524 0.62752585455108 15.999 > 109 111 O 0.41382948612315 0.65212698658524 0.62752585455108 15.999 > 109 112 O 0.91382948612315 0.65212698658524 0.62752585455108 15.999 > 109 113 O 0.23829750046210 0.08617051387685 0.62752585455108 15.999 > 113 114 O 0.73829750046210 0.08617051387685 0.62752585455108 15.999 > 113 115 O 0.23829750046210 0.58617051387685 0.62752585455108 15.999 > 113 116 O 0.73829750046210 0.58617051387685 0.62752585455108 15.999 > 113 117 O 0.24055681084112 0.08336338864216 0.12122127515083 15.999 > 117 118 O 0.74055681084112 0.08336338864216 0.12122127515083 15.999 > 117 119 O 0.24055681084112 0.58336338864216 0.12122127515083 15.999 > 117 120 O 0.74055681084112 0.58336338864216 0.12122127515083 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4147370 0.0000026 0.0000000 -0.0000026 2.4147370 0.0000000 0.0000000 0.0000000 2.5209458 -------------------------- Born effective charges -------------------------- 1 Rb 1.2892318 0.3788483 0.0158484 0.3568265 0.9336484 0.0298747 0.0671901 0.0584392 1.0253107 2 Rb 1.1205491 0.3708478 -0.0183343 0.3293540 0.9803668 -0.0278409 -0.0576542 -0.0579559 1.4261589 3 Rb 0.7039877 -0.0189357 0.0179480 -0.0409574 1.5188925 -0.0286624 0.0170148 -0.0874080 1.0253107 4 Rb 0.7122161 -0.0936028 -0.0149438 -0.1350966 1.3886998 0.0297984 -0.0213642 0.0789080 1.4261589 5 Rb 1.3411008 -0.3268800 -0.0337964 -0.3489017 0.8817794 -0.0012122 -0.0842049 0.0289687 1.0253107 6 Rb 1.3186086 -0.2150043 0.0332780 -0.2564981 0.7823072 -0.0019575 0.0790184 -0.0209520 1.4261589 7 Rb 1.3186086 -0.2150043 0.0332780 -0.2564981 0.7823072 -0.0019575 0.0790184 -0.0209520 1.4261589 8 Rb 1.3411008 -0.3268800 -0.0337964 -0.3489017 0.8817794 -0.0012122 -0.0842049 0.0289687 1.0253107 9 Rb 0.7122161 -0.0936028 -0.0149438 -0.1350966 1.3886998 0.0297984 -0.0213642 0.0789080 1.4261589 10 Rb 0.7039877 -0.0189357 0.0179480 -0.0409574 1.5188925 -0.0286624 0.0170148 -0.0874080 1.0253107 11 Rb 1.1205491 0.3708478 -0.0183343 0.3293540 0.9803668 -0.0278409 -0.0576542 -0.0579559 1.4261589 12 Rb 1.2892318 0.3788483 0.0158484 0.3568265 0.9336484 0.0298747 0.0671901 0.0584392 1.0253107 13 Ti 2.6358248 -0.1143373 -0.0000000 0.1143373 2.6358247 -0.0000000 0.0000000 -0.0000000 2.9275699 14 Ti 2.6970206 -0.1128657 -0.0000000 0.1128657 2.6970206 -0.0000000 0.0000000 -0.0000000 2.7777941 15 Ti 2.6358248 -0.1143373 -0.0000000 0.1143373 2.6358247 -0.0000000 0.0000000 -0.0000000 2.9275699 16 Ti 2.6970206 -0.1128657 -0.0000000 0.1128657 2.6970206 -0.0000000 0.0000000 -0.0000000 2.7777941 17 O -1.4252909 -0.4519631 0.2303439 -0.4793550 -2.2668776 0.4073092 0.3336112 0.4937167 -1.4303279 18 O -1.4606009 -0.4731245 -0.2491370 -0.5120417 -2.1733685 -0.3871653 -0.3602641 -0.4898665 -1.5585318 19 O -2.4217661 -0.0428872 0.4598635 -0.0818045 -1.2122033 -0.0221763 0.6043689 -0.0670646 -1.5585318 20 O -2.4597535 -0.1178923 -0.4679121 -0.1452842 -1.2324150 -0.0041709 -0.5943768 0.0420575 -1.4303279 21 O -0.8293326 0.0324659 -0.0000000 -0.0324659 -0.8293326 -0.0000000 0.0000000 -0.0000000 -4.0931936 22 O -1.6532083 0.6109432 0.2375682 0.5835513 -2.0389601 -0.4031383 0.2607656 -0.5357742 -1.4303279 23 O -1.5685871 0.5743876 -0.2107265 0.5354704 -2.0653823 0.4093416 -0.2441048 0.5569311 -1.5585318 24 O -1.5685871 0.5743876 -0.2107265 0.5354704 -2.0653823 0.4093416 -0.2441048 0.5569311 -1.5585318 25 O -1.6532083 0.6109432 0.2375682 0.5835513 -2.0389601 -0.4031383 0.2607656 -0.5357742 -1.4303279 26 O -0.8293326 0.0324659 -0.0000000 -0.0324659 -0.8293326 -0.0000000 0.0000000 -0.0000000 -4.0931936 27 O -2.4597535 -0.1178923 -0.4679121 -0.1452842 -1.2324150 -0.0041709 -0.5943768 0.0420575 -1.4303279 28 O -2.4217661 -0.0428872 0.4598635 -0.0818045 -1.2122033 -0.0221763 0.6043689 -0.0670646 -1.5585318 29 O -1.4606009 -0.4731245 -0.2491370 -0.5120417 -2.1733685 -0.3871653 -0.3602641 -0.4898665 -1.5585318 30 O -1.4252909 -0.4519631 0.2303439 -0.4793550 -2.2668776 0.4073092 0.3336112 0.4937167 -1.4303279 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000012 (yyy) -0.00000012 (yyy) -0.00000012 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 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: 0.44, Number of G-points: 315, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.581 ( 0.000 0.000 0.000) 0.000 4.581 ( 0.000 0.000 0.000) 0.000 4.633 ( 0.000 0.000 0.000) 0.000 4.634 ( 0.000 0.000 0.000) 0.000 4.634 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.528 ( 0.000 0.000 0.000) 0.000 5.528 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.795 ( 0.000 0.000 0.000) 0.000 8.791 ( 0.000 0.000 0.000) 0.000 8.791 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 9.282 ( 0.000 0.000 0.000) 0.000 9.282 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 0.000) 0.000 9.749 ( 0.000 0.000 0.000) 0.000 9.800 ( 0.000 0.000 0.000) 0.000 10.165 ( 0.000 0.000 0.000) 0.000 10.165 ( 0.000 0.000 0.000) 0.000 10.182 ( 0.000 0.000 0.000) 0.000 10.182 ( 0.000 0.000 0.000) 0.000 12.549 ( 0.000 0.000 0.000) 0.000 12.561 ( 0.000 0.000 0.000) 0.000 19.684 ( 0.000 0.000 0.000) 0.000 19.717 ( 0.000 0.000 0.000) 0.000 20.999 ( 0.000 0.000 0.000) 0.000 20.999 ( 0.000 0.000 0.000) 0.000 21.001 ( 0.000 0.000 0.000) 0.000 21.001 ( 0.000 0.000 0.000) 0.000 21.609 ( 0.000 0.000 0.000) 0.000 21.609 ( 0.000 0.000 0.000) 0.000 21.888 ( 0.000 0.000 0.000) 0.000 21.888 ( 0.000 0.000 0.000) 0.000 22.389 ( 0.000 0.000 0.000) 0.000 22.522 ( 0.000 0.000 0.000) 0.000 23.150 ( 0.000 0.000 0.000) 0.000 23.175 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.169 ( 8.886 4.465 -1.058) 10.001 0.334 ( 14.217 8.336 -1.653) 16.563 0.524 ( 21.962 12.799 1.430) 25.460 1.291 ( -3.452 -1.986 -1.587) 4.287 1.326 ( -4.767 -2.680 3.038) 6.256 1.343 ( -0.968 -0.449 0.282) 1.103 1.375 ( 0.006 -0.574 -0.269) 0.634 1.398 ( 0.337 0.678 -1.728) 1.886 1.645 ( -6.303 -3.709 -0.051) 7.314 1.657 ( -2.661 -1.447 -0.258) 3.040 1.761 ( -1.246 -0.408 0.654) 1.466 1.782 ( -2.837 -1.856 1.002) 3.535 1.815 ( -1.144 -1.786 1.558) 2.631 1.831 ( -0.405 0.669 -2.335) 2.463 1.957 ( -1.779 -1.484 0.274) 2.333 2.010 ( -2.692 0.180 -1.267) 2.981 2.057 ( 0.862 -0.842 0.337) 1.251 2.181 ( -2.241 -1.577 -1.510) 3.129 2.227 ( -0.805 -0.166 2.540) 2.670 2.371 ( -2.842 -1.197 0.292) 3.097 2.447 ( -2.276 -2.294 -1.715) 3.659 2.506 ( 0.829 1.151 2.413) 2.799 2.547 ( -0.374 0.058 -0.473) 0.605 2.579 ( 0.482 0.048 -0.145) 0.506 2.603 ( -0.862 -0.335 -0.096) 0.930 2.712 ( -0.384 -0.184 -0.428) 0.603 2.805 ( -3.694 -2.428 -0.532) 4.453 2.919 ( -0.949 -0.732 0.883) 1.489 2.951 ( 0.801 1.139 -1.285) 1.895 2.999 ( 1.921 1.005 -0.366) 2.199 3.097 ( 2.845 0.449 0.572) 2.936 3.111 ( -0.674 0.604 -1.022) 1.365 3.140 ( 1.637 0.850 0.786) 2.005 3.289 ( 2.710 1.337 -3.825) 4.874 3.290 ( 2.707 1.840 3.959) 5.137 3.416 ( -6.559 -3.819 0.267) 7.594 4.216 ( 3.749 2.117 -0.565) 4.343 4.309 ( 0.354 0.314 0.128) 0.490 4.322 ( 9.181 5.186 0.613) 10.562 4.461 ( 1.371 0.741 -0.047) 1.559 4.493 ( -0.354 -0.207 0.019) 0.411 4.564 ( 0.787 0.269 0.264) 0.873 4.595 ( 1.010 0.876 -0.510) 1.431 4.619 ( -0.029 -0.174 0.078) 0.193 4.644 ( 0.733 0.473 0.234) 0.903 4.673 ( 2.101 1.169 -0.316) 2.425 4.704 ( -0.205 -0.097 0.034) 0.229 4.810 ( 0.728 0.273 -0.438) 0.893 4.948 ( -1.054 -0.585 0.043) 1.206 5.024 ( -1.899 -1.008 1.995) 2.933 5.357 ( 0.886 0.705 1.088) 1.570 5.385 ( 3.578 1.914 -1.680) 4.392 5.535 ( 0.521 0.328 -1.224) 1.369 5.947 ( -3.835 -2.184 0.320) 4.425 7.649 ( -1.028 -0.664 1.484) 1.923 7.657 ( -0.579 -0.219 -1.445) 1.573 7.704 ( -0.265 -1.135 -2.246) 2.531 7.709 ( -0.707 0.719 1.294) 1.640 7.736 ( -1.990 -1.419 2.212) 3.296 7.759 ( -2.342 -1.272 -1.186) 2.917 8.812 ( 0.557 0.686 -1.857) 2.057 8.831 ( 0.852 1.802 2.000) 2.824 8.847 ( 4.169 1.648 -0.977) 4.588 8.868 ( 5.541 2.145 1.318) 6.086 9.217 ( -3.321 -2.846 0.278) 4.383 9.266 ( -1.898 0.548 -0.430) 2.022 9.399 ( 2.037 0.649 -0.288) 2.157 9.521 ( 0.667 0.331 -0.237) 0.781 9.751 ( 0.174 0.101 -0.007) 0.201 9.795 ( -0.357 -0.207 -0.089) 0.422 10.121 ( -2.381 -2.547 0.378) 3.507 10.148 ( -3.003 -0.343 -1.131) 3.227 10.187 ( -0.266 -0.027 1.167) 1.197 10.218 ( -0.234 -0.491 -0.111) 0.555 12.547 ( -0.092 -0.053 0.001) 0.106 12.558 ( -0.240 -0.139 0.012) 0.277 19.670 ( -1.050 -0.607 0.087) 1.216 19.699 ( -1.422 -0.821 0.035) 1.643 20.997 ( -0.012 0.019 -2.680) 2.680 21.012 ( 0.595 0.415 2.766) 2.859 21.017 ( 1.484 0.698 2.603) 3.076 21.029 ( 1.588 0.966 -2.951) 3.488 21.479 ( -7.575 -4.314 0.193) 8.719 21.864 ( -0.992 -2.184 0.015) 2.399 22.052 ( 9.383 7.474 -0.198) 11.998 22.392 ( 0.406 0.234 0.098) 0.478 22.529 ( 0.567 0.052 0.166) 0.593 23.099 ( -0.940 -0.771 1.672) 2.068 23.150 ( -0.021 0.008 -1.810) 1.810 23.172 ( -0.273 -0.157 -0.012) 0.315 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 9.332 4.169 -0.399) 10.228 0.639 ( 11.848 6.921 -1.443) 13.797 0.980 ( 16.899 10.223 1.595) 19.815 1.183 ( -6.035 -2.970 -2.255) 7.094 1.237 ( -1.800 -1.715 4.261) 4.933 1.306 ( -1.710 -1.908 -2.103) 3.314 1.373 ( -1.180 0.836 2.182) 2.618 1.394 ( -0.141 -0.219 -3.438) 3.448 1.501 ( -5.129 -2.898 0.880) 5.957 1.586 ( -4.511 -1.285 -0.522) 4.719 1.691 ( -4.975 -3.241 0.818) 5.994 1.712 ( -1.632 -3.134 0.160) 3.537 1.764 ( -1.672 -2.260 0.705) 2.898 1.789 ( -4.516 -0.433 0.041) 4.536 1.891 ( -2.840 -0.846 -2.209) 3.696 1.996 ( -0.353 1.344 1.275) 1.886 2.040 ( -0.503 -3.003 -0.795) 3.147 2.140 ( -0.762 -0.492 -1.707) 1.933 2.182 ( -1.965 -1.168 3.018) 3.786 2.311 ( -2.853 -0.553 -0.252) 2.917 2.425 ( 0.562 -0.595 -0.333) 0.884 2.522 ( -0.553 -1.093 -0.202) 1.241 2.530 ( -0.225 1.891 1.115) 2.207 2.582 ( -0.169 -0.137 0.746) 0.777 2.620 ( 1.875 0.373 0.469) 1.969 2.692 ( -1.178 -0.476 -0.613) 1.411 2.758 ( 0.035 -0.044 -1.413) 1.414 2.885 ( -1.707 -2.317 0.305) 2.894 2.959 ( -1.614 2.113 -1.945) 3.294 3.034 ( -1.079 -2.817 0.285) 3.030 3.048 ( 1.225 0.622 -0.560) 1.484 3.130 ( -0.131 0.487 0.475) 0.692 3.210 ( 2.829 1.410 0.732) 3.245 3.310 ( -1.606 -0.042 0.202) 1.619 3.359 ( 2.509 1.758 -2.527) 3.971 3.378 ( 2.865 0.666 2.808) 4.066 4.317 ( 1.926 0.275 0.053) 1.946 4.321 ( 2.664 2.890 -0.623) 3.980 4.442 ( 1.794 0.598 -0.090) 1.893 4.483 ( -0.480 -0.271 0.005) 0.551 4.538 ( 3.978 2.225 1.703) 4.866 4.579 ( 0.581 0.039 0.222) 0.623 4.626 ( 0.982 -0.109 -0.024) 0.988 4.629 ( 0.973 1.457 -0.621) 1.859 4.668 ( 1.401 0.900 -0.007) 1.666 4.697 ( 0.130 -0.351 -0.073) 0.382 4.731 ( 2.711 1.697 -1.604) 3.578 4.833 ( 1.710 -0.592 -0.843) 1.996 4.916 ( -2.084 -0.160 0.840) 2.253 4.966 ( -3.039 -1.417 2.640) 4.267 5.382 ( 0.867 0.729 0.955) 1.482 5.502 ( 6.521 3.576 -2.708) 7.915 5.548 ( 0.467 0.444 -1.144) 1.313 5.827 ( -6.437 -3.611 1.351) 7.504 7.616 ( -1.673 -1.110 2.099) 2.904 7.631 ( -2.197 -0.996 -2.649) 3.583 7.663 ( -0.819 -0.903 -0.932) 1.534 7.675 ( -1.870 -0.721 1.240) 2.357 7.723 ( 0.181 -0.073 0.950) 0.970 7.742 ( 0.178 0.225 -0.636) 0.698 8.833 ( 0.520 1.307 -1.597) 2.128 8.858 ( 0.604 1.001 0.897) 1.474 8.941 ( 3.919 1.122 0.030) 4.077 9.006 ( 6.765 2.359 2.184) 7.490 9.152 ( -1.369 -1.417 -0.715) 2.096 9.235 ( -2.681 1.177 -0.804) 3.036 9.420 ( 0.453 -0.811 0.046) 0.929 9.533 ( 0.343 0.213 -0.145) 0.429 9.756 ( 0.302 0.176 -0.051) 0.353 9.785 ( -0.496 -0.287 -0.024) 0.574 10.054 ( -1.750 -2.647 0.068) 3.174 10.094 ( -2.740 0.238 -1.613) 3.188 10.174 ( -0.766 -0.406 1.470) 1.707 10.194 ( -1.357 -1.063 0.244) 1.741 12.545 ( -0.054 -0.028 -0.003) 0.061 12.552 ( -0.253 -0.148 0.029) 0.295 19.646 ( -0.906 -0.524 -0.047) 1.048 19.664 ( -1.404 -0.810 0.144) 1.627 20.997 ( -0.082 -0.046 -1.791) 1.794 21.026 ( 0.487 0.366 1.886) 1.982 21.052 ( 1.443 0.611 1.541) 2.198 21.069 ( 1.500 0.949 -1.889) 2.592 21.336 ( -4.430 -2.607 0.109) 5.142 21.831 ( -0.316 -1.532 0.090) 1.567 22.253 ( 4.425 5.322 -0.403) 6.933 22.427 ( 2.805 2.129 0.549) 3.564 22.541 ( 1.336 -0.121 -0.087) 1.345 23.048 ( -2.899 -2.620 1.048) 4.045 23.150 ( 0.050 0.066 -1.194) 1.197 23.164 ( -0.334 -0.195 0.019) 0.387 ======================= Grid point 3 (4/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 0.000 -0.000) 0.000 0.810 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 -0.000) 0.000 1.204 ( 0.000 0.000 -0.000) 0.000 1.223 ( 0.000 -0.000 0.000) 0.000 1.293 ( 0.000 0.000 -0.000) 0.000 1.343 ( 0.000 -0.000 -0.000) 0.000 1.402 ( 0.000 0.000 -0.000) 0.000 1.484 ( 0.000 0.000 -0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.526 ( -0.000 -0.000 -0.000) 0.000 1.680 ( 0.000 0.000 -0.000) 0.000 1.738 ( 0.000 -0.000 -0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 -0.000 -0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 -0.000) 0.000 2.513 ( -0.000 0.000 -0.000) 0.000 2.536 ( 0.000 0.000 -0.000) 0.000 2.586 ( 0.000 0.000 -0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.802 ( -0.000 -0.000 0.000) 0.000 2.816 ( 0.000 0.000 -0.000) 0.000 2.955 ( 0.000 0.000 -0.000) 0.000 3.008 ( 0.000 -0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 -0.000) 0.000 3.392 ( 0.000 0.000 -0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 -0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 -0.000) 0.000 4.580 ( 0.000 0.000 -0.000) 0.000 4.584 ( 0.000 -0.000 0.000) 0.000 4.637 ( 0.000 -0.000 -0.000) 0.000 4.642 ( -0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 -0.000) 0.000 4.696 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.813 ( -0.000 -0.000 -0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 -0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.554 ( 0.000 0.000 -0.000) 0.000 5.661 ( 0.000 0.000 -0.000) 0.000 5.671 ( -0.000 -0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 7.596 ( 0.000 0.000 -0.000) 0.000 7.655 ( 0.000 -0.000 -0.000) 0.000 7.657 ( -0.000 0.000 0.000) 0.000 7.725 ( 0.000 0.000 0.000) 0.000 7.746 ( 0.000 0.000 -0.000) 0.000 8.846 ( 0.000 0.000 -0.000) 0.000 8.868 ( 0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 -0.000) 0.000 9.091 ( 0.000 -0.000 0.000) 0.000 9.142 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 -0.000) 0.000 9.414 ( 0.000 0.000 0.000) 0.000 9.537 ( 0.000 0.000 -0.000) 0.000 9.761 ( 0.000 0.000 -0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 10.024 ( 0.000 0.000 0.000) 0.000 10.071 ( 0.000 0.000 0.000) 0.000 10.166 ( -0.000 0.000 -0.000) 0.000 10.169 ( 0.000 0.000 0.000) 0.000 12.545 ( 0.000 0.000 0.000) 0.000 12.548 ( 0.000 0.000 -0.000) 0.000 19.635 ( 0.000 0.000 -0.000) 0.000 19.646 ( 0.000 0.000 0.000) 0.000 20.995 ( 0.000 0.000 -0.000) 0.000 21.033 ( 0.000 0.000 -0.000) 0.000 21.069 ( 0.000 0.000 0.000) 0.000 21.088 ( 0.000 0.000 -0.000) 0.000 21.285 ( 0.000 0.000 -0.000) 0.000 21.822 ( 0.000 0.000 0.000) 0.000 22.305 ( 0.000 0.000 -0.000) 0.000 22.472 ( 0.000 -0.000 0.000) 0.000 22.573 ( 0.000 0.000 0.000) 0.000 22.992 ( 0.000 0.000 -0.000) 0.000 23.152 ( 0.000 0.000 -0.000) 0.000 23.159 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 8 (5/36) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 6.369 13.083 2.622) 14.785 0.565 ( 7.689 13.113 2.389) 15.388 0.844 ( 9.713 16.112 -1.377) 18.863 1.232 ( -1.949 -5.762 1.992) 6.400 1.247 ( -2.541 -1.879 -1.926) 3.700 1.324 ( -2.510 -2.683 1.075) 3.828 1.349 ( 0.717 -0.526 -2.021) 2.208 1.409 ( 0.392 0.032 1.021) 1.094 1.535 ( -3.875 -6.590 1.417) 7.775 1.602 ( -2.036 -4.637 -0.903) 5.144 1.701 ( -1.840 -2.739 -1.898) 3.806 1.748 ( -3.944 -4.850 -0.686) 6.289 1.772 ( -1.242 -2.264 0.919) 2.741 1.819 ( -0.226 -0.401 0.068) 0.465 1.922 ( -0.948 -4.190 -1.250) 4.473 1.974 ( 0.047 -0.690 0.753) 1.022 2.060 ( -1.409 0.753 0.394) 1.646 2.146 ( -1.281 -1.971 1.047) 2.573 2.194 ( -1.507 -2.708 1.523) 3.454 2.341 ( 0.717 -1.860 -0.528) 2.062 2.419 ( -2.846 -1.036 -1.353) 3.318 2.484 ( 0.547 -1.162 -0.798) 1.512 2.553 ( 0.483 0.342 -2.353) 2.427 2.593 ( 0.179 -0.537 0.094) 0.574 2.612 ( 0.989 2.777 1.037) 3.125 2.698 ( -0.462 -1.064 -1.102) 1.600 2.763 ( -1.107 -1.001 0.787) 1.687 2.894 ( -1.404 -1.764 1.529) 2.724 2.963 ( 1.376 -1.281 0.518) 1.950 3.032 ( -0.222 1.366 -1.426) 1.987 3.048 ( -2.787 -2.935 0.375) 4.065 3.148 ( 1.394 0.535 1.546) 2.150 3.174 ( 1.126 3.070 0.574) 3.320 3.294 ( -0.653 -2.251 -0.997) 2.547 3.345 ( 2.070 3.146 3.181) 4.930 3.368 ( 0.426 2.022 -3.354) 3.940 4.324 ( 2.574 4.782 0.555) 5.459 4.338 ( 3.650 4.690 0.351) 5.953 4.423 ( 1.380 3.706 -0.446) 3.980 4.482 ( -0.125 -0.213 -0.723) 0.764 4.504 ( 1.845 3.333 -0.380) 3.828 4.582 ( 0.202 1.325 -0.011) 1.341 4.608 ( 0.793 0.339 -0.147) 0.875 4.627 ( 0.444 1.062 0.993) 1.521 4.661 ( 0.710 1.026 0.408) 1.313 4.698 ( -0.493 0.438 0.091) 0.666 4.709 ( 1.312 1.341 0.490) 1.939 4.823 ( -0.228 1.167 -1.236) 1.715 4.927 ( -0.458 -1.545 0.058) 1.613 4.985 ( -1.327 -2.898 -0.792) 3.284 5.386 ( 1.267 1.634 -0.574) 2.146 5.448 ( 2.423 4.572 0.657) 5.216 5.549 ( 0.643 0.943 0.089) 1.145 5.858 ( -3.613 -6.414 0.995) 7.428 7.626 ( -1.047 -1.599 1.690) 2.551 7.648 ( -0.130 -1.402 -0.004) 1.408 7.659 ( -2.271 -2.643 -3.943) 5.262 7.694 ( -0.630 -1.800 1.587) 2.481 7.724 ( -0.383 0.201 0.088) 0.441 7.739 ( 0.202 -0.135 0.124) 0.273 8.813 ( 0.764 -1.255 -1.812) 2.333 8.837 ( 0.123 1.186 2.871) 3.109 8.930 ( 3.053 5.401 -2.794) 6.804 8.983 ( 2.764 7.558 3.201) 8.661 9.154 ( -1.760 -2.312 -1.702) 3.368 9.269 ( 1.736 -1.546 -0.814) 2.463 9.396 ( -1.547 -0.196 -0.238) 1.578 9.535 ( 0.375 0.691 0.270) 0.831 9.754 ( 0.167 0.287 0.027) 0.334 9.788 ( -0.293 -0.508 0.203) 0.621 10.070 ( -2.356 -1.885 1.971) 3.604 10.137 ( 1.942 -3.772 0.785) 4.315 10.149 ( -2.637 0.006 -1.336) 2.956 10.205 ( -1.105 -1.463 -0.589) 1.925 12.546 ( -0.039 -0.071 0.082) 0.115 12.554 ( -0.157 -0.271 -0.024) 0.314 19.651 ( -0.635 -1.099 -0.073) 1.271 19.673 ( -0.933 -1.616 -0.070) 1.867 21.009 ( 0.244 0.460 -0.512) 0.731 21.016 ( 0.532 0.706 -1.098) 1.410 21.041 ( 0.460 1.205 0.381) 1.345 21.057 ( 1.018 1.605 0.680) 2.019 21.391 ( -2.284 -3.933 0.194) 4.552 21.863 ( -1.461 1.256 0.176) 1.935 22.158 ( 5.392 3.164 0.216) 6.256 22.412 ( 1.423 2.147 -0.127) 2.579 22.529 ( -0.764 0.026 0.340) 0.836 23.079 ( -1.669 -1.584 0.997) 2.508 23.150 ( 0.052 0.008 -1.115) 1.116 23.166 ( -0.205 -0.354 -0.060) 0.414 ======================= Grid point 9 (6/36) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.955 14.586 2.293) 14.796 0.806 ( 5.688 9.251 2.254) 11.091 1.097 ( 5.192 -0.442 4.612) 6.959 1.122 ( 1.090 -3.190 -4.095) 5.304 1.205 ( -1.827 -2.260 5.239) 5.991 1.255 ( -1.668 -2.711 -3.535) 4.757 1.345 ( -1.050 -5.565 -3.400) 6.605 1.399 ( -0.697 0.345 -0.905) 1.193 1.466 ( 1.593 -0.390 0.363) 1.680 1.508 ( -1.041 -2.998 2.483) 4.030 1.611 ( -6.048 -1.758 -1.581) 6.494 1.660 ( -0.080 -2.069 -0.579) 2.150 1.741 ( -0.683 -0.731 0.103) 1.006 1.804 ( -2.195 1.462 0.231) 2.648 1.869 ( -0.945 -1.169 -1.399) 2.054 1.977 ( 1.147 -1.974 -0.030) 2.283 2.043 ( -1.818 2.313 0.006) 2.942 2.121 ( 0.456 -1.220 1.680) 2.126 2.148 ( -0.407 -2.311 1.833) 2.977 2.315 ( -2.561 0.798 -1.624) 3.136 2.396 ( 1.743 -2.531 -1.150) 3.281 2.480 ( 0.430 -1.515 -1.117) 1.931 2.570 ( -0.068 1.370 -2.302) 2.679 2.601 ( -0.131 1.569 -0.508) 1.654 2.638 ( -0.619 2.479 1.621) 3.026 2.675 ( -0.569 -1.343 -1.729) 2.262 2.782 ( 2.525 2.019 0.256) 3.242 2.853 ( -1.227 -1.721 1.237) 2.449 2.904 ( -2.074 -6.570 1.242) 7.001 2.987 ( 1.210 -1.930 1.441) 2.696 3.073 ( 0.385 1.531 -1.865) 2.444 3.159 ( -1.240 2.093 1.929) 3.104 3.220 ( 1.976 0.074 0.858) 2.156 3.271 ( 0.395 -2.358 -0.784) 2.516 3.400 ( 0.790 1.506 1.649) 2.369 3.405 ( 0.916 1.497 -1.983) 2.648 4.374 ( -1.144 4.826 0.452) 4.980 4.449 ( 0.409 2.831 -0.598) 2.922 4.457 ( -1.266 3.626 -0.036) 3.841 4.483 ( 0.136 2.943 0.052) 2.946 4.573 ( 1.616 1.234 1.386) 2.461 4.594 ( -0.134 1.418 0.065) 1.426 4.622 ( 0.772 0.170 -0.620) 1.004 4.654 ( 0.707 0.817 0.351) 1.136 4.683 ( 1.298 0.234 0.098) 1.322 4.692 ( -0.322 0.047 0.404) 0.519 4.747 ( 3.261 -0.486 -1.967) 3.839 4.805 ( -1.213 -2.324 -1.503) 3.022 4.919 ( 0.349 0.009 0.557) 0.658 4.929 ( -2.202 -1.602 0.673) 2.805 5.415 ( -0.525 2.405 0.481) 2.509 5.551 ( 3.336 1.631 0.183) 3.717 5.576 ( 3.135 1.599 -1.698) 3.908 5.715 ( -4.826 -6.956 2.123) 8.729 7.592 ( -0.577 -1.154 1.179) 1.747 7.603 ( -1.322 -1.546 -1.347) 2.439 7.631 ( 0.253 -1.400 -1.061) 1.775 7.681 ( -0.608 0.874 -0.138) 1.074 7.719 ( 0.136 -0.571 -0.095) 0.595 7.746 ( 0.166 0.245 0.851) 0.901 8.802 ( 1.344 -4.289 -0.873) 4.578 8.853 ( 0.378 0.858 2.627) 2.789 9.022 ( 0.100 4.721 -1.550) 4.970 9.082 ( 2.268 4.320 0.446) 4.900 9.145 ( 0.696 1.268 -0.285) 1.474 9.258 ( -3.087 0.304 -0.845) 3.215 9.367 ( 1.491 -3.543 -1.195) 4.025 9.544 ( -0.064 0.443 0.217) 0.497 9.761 ( 0.196 0.320 0.040) 0.378 9.777 ( -0.263 -0.440 0.118) 0.526 10.036 ( -0.773 1.003 1.989) 2.358 10.099 ( -2.687 0.127 -1.051) 2.888 10.136 ( 1.550 -2.634 1.990) 3.647 10.168 ( -0.661 -1.696 -1.581) 2.411 12.545 ( 0.005 0.028 0.085) 0.089 12.549 ( -0.115 -0.142 0.014) 0.183 19.635 ( -0.239 -0.409 -0.126) 0.490 19.645 ( -0.505 -0.891 -0.020) 1.024 21.011 ( -0.742 1.276 -1.475) 2.087 21.036 ( 0.448 0.541 -0.272) 0.753 21.055 ( 0.675 -0.338 0.127) 0.766 21.084 ( 0.650 0.448 0.910) 1.205 21.333 ( -2.669 1.497 0.111) 3.062 21.868 ( -2.015 5.562 0.414) 5.930 22.226 ( 4.404 -7.107 0.255) 8.365 22.481 ( 1.396 2.346 0.311) 2.747 22.520 ( 1.714 -1.356 0.018) 2.185 23.021 ( -2.514 -0.340 0.335) 2.559 23.152 ( 0.084 0.078 -0.574) 0.586 23.159 ( -0.164 -0.263 -0.104) 0.327 ======================= Grid point 10 (7/36) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -12.430 6.354 2.216) 14.135 0.805 ( -10.902 -0.314 3.730) 11.527 1.082 ( -4.844 -7.391 -0.568) 8.855 1.109 ( 5.787 1.719 2.242) 6.439 1.234 ( 1.373 -0.663 -3.718) 4.018 1.264 ( 3.988 -1.497 1.690) 4.583 1.338 ( 4.720 -1.740 -2.188) 5.486 1.405 ( 1.229 0.378 0.817) 1.524 1.428 ( -1.408 1.222 1.932) 2.685 1.503 ( 2.454 -0.048 -2.712) 3.658 1.639 ( 4.441 2.255 1.431) 5.183 1.669 ( 3.470 -1.565 -0.866) 3.904 1.738 ( 0.811 0.377 -0.148) 0.907 1.789 ( -1.051 3.294 -1.104) 3.630 1.871 ( 1.014 0.296 0.386) 1.125 1.973 ( 0.709 -1.579 -1.285) 2.156 2.054 ( 0.111 2.249 1.060) 2.488 2.123 ( 0.732 -1.216 3.095) 3.405 2.147 ( 2.395 -0.774 -0.425) 2.553 2.306 ( -0.194 2.394 -1.570) 2.870 2.404 ( 2.037 -2.443 -0.976) 3.327 2.475 ( 0.643 -1.099 -1.414) 1.903 2.568 ( -1.480 1.051 -2.503) 3.092 2.597 ( -1.452 0.786 -1.178) 2.028 2.650 ( -1.159 1.574 0.970) 2.182 2.676 ( 1.342 -0.190 -1.059) 1.720 2.774 ( -2.906 -0.200 1.334) 3.204 2.863 ( 3.414 -4.796 2.686) 6.471 2.888 ( 3.941 3.007 0.538) 4.986 2.998 ( 2.668 -2.524 0.997) 3.806 3.073 ( -1.559 0.414 -1.484) 2.192 3.155 ( -1.518 2.068 2.112) 3.323 3.225 ( -0.950 -1.604 -0.025) 1.864 3.264 ( 1.497 -1.311 -0.464) 2.044 3.396 ( -1.925 0.123 1.382) 2.373 3.411 ( -1.243 -0.218 -1.962) 2.333 4.372 ( -3.631 3.364 0.520) 4.977 4.440 ( -4.553 2.670 0.132) 5.280 4.465 ( -0.885 1.331 -0.332) 1.633 4.481 ( -2.449 1.215 0.622) 2.803 4.570 ( -1.536 -0.867 -0.865) 1.964 4.597 ( -0.884 0.840 -0.556) 1.341 4.629 ( -0.715 -0.324 -0.545) 0.956 4.648 ( -1.243 -0.274 0.330) 1.315 4.679 ( -0.552 -0.654 1.084) 1.381 4.700 ( 0.082 0.092 0.272) 0.299 4.746 ( -1.088 -2.678 1.033) 3.069 4.837 ( 4.639 -2.742 -3.220) 6.278 4.886 ( -1.223 2.403 0.523) 2.747 4.936 ( 1.324 0.419 -0.556) 1.496 5.412 ( -1.979 1.662 -0.328) 2.605 5.556 ( -2.917 -2.075 0.630) 3.634 5.571 ( -3.093 -1.890 2.094) 4.186 5.714 ( 8.348 0.749 -0.469) 8.394 7.593 ( 1.333 -0.153 0.624) 1.479 7.602 ( 1.907 0.441 -0.624) 2.055 7.632 ( 1.124 -0.901 -1.144) 1.839 7.681 ( -0.449 0.951 0.029) 1.052 7.720 ( 0.477 -0.413 -0.565) 0.846 7.746 ( -0.341 -0.010 1.041) 1.096 8.794 ( 2.072 -2.772 -0.666) 3.525 8.857 ( -0.526 -0.117 2.980) 3.028 9.016 ( -3.925 1.703 -2.459) 4.935 9.125 ( -5.153 -1.471 0.975) 5.447 9.137 ( -0.610 1.021 -1.315) 1.773 9.218 ( 0.432 3.304 -0.024) 3.332 9.384 ( 2.972 -2.613 -1.125) 4.114 9.543 ( -0.373 0.286 0.193) 0.508 9.761 ( -0.377 -0.009 0.111) 0.393 9.777 ( 0.514 0.008 0.111) 0.526 10.059 ( -0.400 0.423 2.399) 2.468 10.068 ( 1.114 2.112 0.929) 2.562 10.149 ( 1.275 -1.855 -0.579) 2.324 10.165 ( 2.111 -0.072 -1.472) 2.575 12.545 ( -0.028 0.012 0.090) 0.095 12.549 ( 0.180 0.027 -0.007) 0.182 19.635 ( 0.475 0.002 -0.016) 0.475 19.645 ( 1.024 -0.008 -0.173) 1.039 21.011 ( -0.734 1.288 -0.572) 1.589 21.034 ( -0.729 -0.152 -0.083) 0.749 21.057 ( 0.074 -0.759 -2.170) 2.300 21.083 ( -0.759 -0.324 2.221) 2.369 21.334 ( 0.075 3.040 0.095) 3.042 21.881 ( -2.943 4.813 0.288) 5.649 22.203 ( 2.216 -7.472 0.530) 7.812 22.471 ( -3.152 0.106 -0.259) 3.164 22.530 ( 0.886 -2.090 0.344) 2.296 23.030 ( 2.212 1.651 -0.136) 2.763 23.151 ( -0.133 -0.027 0.043) 0.142 23.159 ( 0.308 0.008 -0.187) 0.360 ======================= Grid point 15 (8/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -0.000 -0.000 3.146) 3.146 0.984 ( -3.675 -7.349 5.387) 9.825 0.984 ( 3.675 7.349 5.387) 9.825 1.096 ( -1.363 -2.726 -2.536) 3.965 1.096 ( 1.363 2.726 -2.536) 3.965 1.221 ( -0.000 -0.000 3.205) 3.205 1.277 ( 0.000 -0.000 -4.749) 4.749 1.423 ( -0.926 -1.852 -1.475) 2.542 1.423 ( 0.926 1.852 -1.475) 2.542 1.548 ( -0.000 -0.000 -1.300) 1.300 1.608 ( -0.718 -1.435 0.999) 1.890 1.608 ( 0.718 1.435 0.999) 1.890 1.735 ( -0.000 -0.000 0.016) 0.016 1.842 ( -0.954 -1.908 -0.693) 2.243 1.842 ( 0.954 1.908 -0.693) 2.243 1.955 ( -0.000 -0.000 -1.465) 1.465 2.093 ( -1.132 -2.264 0.170) 2.537 2.093 ( 1.132 2.264 0.170) 2.537 2.109 ( 0.000 -0.000 4.462) 4.462 2.345 ( -1.049 -2.097 -1.954) 3.052 2.345 ( 1.049 2.097 -1.954) 3.052 2.466 ( -0.000 -0.000 -2.543) 2.543 2.587 ( -0.000 -0.000 -1.794) 1.794 2.637 ( -0.973 -1.946 -1.952) 2.923 2.637 ( 0.973 1.946 -1.952) 2.923 2.728 ( -2.801 -5.602 2.359) 6.693 2.728 ( 2.801 5.602 2.359) 6.693 2.842 ( -1.320 -2.640 0.928) 3.094 2.842 ( 1.320 2.640 0.928) 3.094 2.952 ( -0.000 -0.000 2.161) 2.161 3.093 ( -0.000 -0.000 -1.718) 1.718 3.185 ( -0.000 -0.000 2.334) 2.334 3.234 ( -0.581 -1.162 -0.202) 1.315 3.234 ( 0.581 1.162 -0.202) 1.315 3.417 ( -0.129 -0.258 -0.161) 0.330 3.417 ( 0.129 0.258 -0.161) 0.330 4.439 ( -0.000 -0.000 0.446) 0.446 4.462 ( -0.202 -0.404 -0.474) 0.655 4.462 ( 0.202 0.404 -0.474) 0.655 4.580 ( -0.127 -0.254 1.491) 1.518 4.580 ( 0.127 0.254 1.491) 1.518 4.640 ( -0.000 0.000 0.928) 0.928 4.650 ( -0.443 -0.886 0.251) 1.022 4.650 ( 0.443 0.886 0.251) 1.022 4.675 ( -0.000 -0.000 1.931) 1.931 4.700 ( 0.000 -0.000 -3.856) 3.856 4.733 ( -0.317 -0.635 -2.101) 2.218 4.733 ( 0.317 0.635 -2.101) 2.218 4.919 ( -0.344 -0.687 0.275) 0.816 4.919 ( 0.344 0.687 0.275) 0.816 5.454 ( -0.000 -0.000 0.745) 0.745 5.576 ( -0.000 -0.000 -0.799) 0.799 5.603 ( -1.364 -2.728 1.093) 3.240 5.603 ( 1.364 2.728 1.093) 3.240 7.582 ( -0.146 -0.292 -0.214) 0.390 7.582 ( 0.146 0.292 -0.214) 0.390 7.618 ( -0.000 -0.000 -1.001) 1.001 7.701 ( -0.487 -0.974 -0.290) 1.126 7.701 ( 0.487 0.974 -0.290) 1.126 7.749 ( -0.000 -0.000 1.135) 1.135 8.753 ( -0.000 -0.000 -1.061) 1.061 8.863 ( -0.000 -0.000 4.711) 4.711 9.071 ( -0.000 -0.000 -4.604) 4.604 9.150 ( -0.917 -1.833 0.128) 2.054 9.150 ( 0.917 1.833 0.128) 2.054 9.292 ( -1.972 -3.944 -0.570) 4.446 9.292 ( 1.972 3.944 -0.570) 4.446 9.547 ( -0.000 -0.000 -0.117) 0.117 9.769 ( -0.189 -0.378 0.130) 0.443 9.769 ( 0.189 0.378 0.130) 0.443 10.086 ( -0.733 -1.466 0.401) 1.688 10.086 ( 0.733 1.466 0.401) 1.688 10.087 ( -0.000 0.000 4.594) 4.594 10.147 ( -0.000 -0.000 -3.628) 3.628 12.547 ( -0.040 -0.080 0.065) 0.111 12.547 ( 0.040 0.080 0.065) 0.111 19.633 ( -0.123 -0.245 -0.108) 0.295 19.633 ( 0.123 0.245 -0.108) 0.295 21.035 ( -0.000 -0.000 -2.049) 2.049 21.042 ( -0.107 -0.214 -0.471) 0.529 21.042 ( 0.107 0.214 -0.471) 0.529 21.088 ( -0.000 -0.000 2.166) 2.166 21.353 ( -0.000 -0.000 0.019) 0.019 22.037 ( -4.544 -9.088 0.518) 10.174 22.037 ( 4.544 9.088 0.518) 10.174 22.506 ( -0.104 -0.209 0.180) 0.295 22.506 ( 0.104 0.209 0.180) 0.295 23.015 ( 0.000 0.000 -0.123) 0.123 23.155 ( -0.094 -0.188 -0.178) 0.276 23.155 ( 0.094 0.188 -0.178) 0.276 ======================= Grid point 43 (9/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 -0.000 18.077) 18.077 0.370 ( 0.000 0.000 18.077) 18.077 0.755 ( 0.000 0.000 34.320) 34.320 1.282 ( 0.000 0.000 -6.878) 6.878 1.282 ( -0.000 0.000 -6.878) 6.878 1.354 ( 0.000 0.000 -1.623) 1.623 1.354 ( 0.000 0.000 -1.623) 1.623 1.367 ( 0.000 -0.000 -0.030) 0.030 1.703 ( 0.000 -0.000 0.380) 0.380 1.756 ( 0.000 0.000 0.489) 0.489 1.756 ( 0.000 0.000 0.489) 0.489 1.907 ( 0.000 0.000 5.013) 5.013 1.907 ( 0.000 0.000 5.013) 5.013 1.926 ( 0.000 -0.000 12.110) 12.110 2.016 ( 0.000 0.000 2.845) 2.845 2.082 ( 0.000 -0.000 4.007) 4.007 2.082 ( 0.000 0.000 4.007) 4.007 2.220 ( 0.000 0.000 1.390) 1.390 2.220 ( 0.000 0.000 1.390) 1.390 2.415 ( -0.000 -0.000 -0.328) 0.328 2.460 ( 0.000 0.000 -1.775) 1.775 2.460 ( -0.000 0.000 -1.775) 1.775 2.534 ( 0.000 0.000 0.003) 0.003 2.601 ( 0.000 0.000 0.060) 0.060 2.601 ( 0.000 0.000 0.060) 0.060 2.694 ( 0.000 0.000 -1.588) 1.588 2.840 ( 0.000 -0.000 -9.010) 9.010 2.840 ( 0.000 0.000 -9.010) 9.010 2.935 ( 0.000 -0.000 3.233) 3.233 2.951 ( 0.000 0.000 -1.072) 1.072 2.951 ( 0.000 0.000 -1.072) 1.072 3.084 ( 0.000 0.000 -10.557) 10.557 3.100 ( 0.000 0.000 -2.422) 2.422 3.100 ( -0.000 0.000 -2.422) 2.422 3.337 ( 0.000 0.000 0.349) 0.349 3.539 ( -0.000 0.000 0.182) 0.182 4.200 ( 0.000 0.000 2.439) 2.439 4.200 ( 0.000 0.000 2.439) 2.439 4.315 ( 0.000 -0.000 0.775) 0.775 4.315 ( 0.000 0.000 0.775) 0.775 4.452 ( 0.000 0.000 -0.334) 0.334 4.500 ( 0.000 -0.000 0.185) 0.185 4.584 ( 0.000 -0.000 0.255) 0.255 4.584 ( -0.000 0.000 0.255) 0.255 4.634 ( 0.000 -0.000 -0.009) 0.009 4.634 ( 0.000 0.000 -0.009) 0.009 4.674 ( 0.000 -0.000 -2.539) 2.539 4.786 ( -0.000 -0.000 0.027) 0.027 4.959 ( 0.000 0.000 -0.124) 0.124 5.255 ( 0.000 -0.000 -12.796) 12.796 5.388 ( 0.000 0.000 3.827) 3.827 5.388 ( 0.000 0.000 3.827) 3.827 5.544 ( 0.000 0.000 1.280) 1.280 5.544 ( -0.000 0.000 1.280) 1.280 7.601 ( 0.000 -0.000 -4.930) 4.930 7.601 ( 0.000 0.000 -4.930) 4.930 7.663 ( 0.000 0.000 -2.672) 2.672 7.677 ( 0.000 0.000 -2.725) 2.725 7.677 ( 0.000 0.000 -2.725) 2.725 8.031 ( -0.000 -0.000 12.565) 12.565 8.817 ( 0.000 -0.000 2.648) 2.648 8.817 ( 0.000 0.000 2.648) 2.648 8.874 ( 0.000 0.000 5.645) 5.645 8.874 ( 0.000 0.000 5.645) 5.645 9.270 ( 0.000 0.000 -1.081) 1.081 9.270 ( 0.000 0.000 -1.081) 1.081 9.345 ( 0.000 -0.000 -1.487) 1.487 9.345 ( 0.000 0.000 -1.487) 1.487 9.811 ( 0.000 0.000 5.880) 5.880 10.145 ( -0.000 -0.000 -1.216) 1.216 10.145 ( 0.000 0.000 -1.216) 1.216 10.196 ( 0.000 0.000 0.793) 0.793 10.196 ( 0.000 0.000 0.793) 0.793 10.313 ( 0.000 0.000 -4.796) 4.796 12.465 ( -0.000 -0.000 -6.013) 6.013 12.579 ( 0.000 -0.000 -0.373) 0.373 19.763 ( 0.000 0.000 4.132) 4.132 20.993 ( 0.000 0.000 1.083) 1.083 20.993 ( 0.000 0.000 1.083) 1.083 21.073 ( 0.000 0.000 4.874) 4.874 21.073 ( -0.000 0.000 4.874) 4.874 21.337 ( 0.000 0.000 -8.854) 8.854 21.585 ( 0.000 0.000 -2.069) 2.069 21.585 ( 0.000 0.000 -2.069) 2.069 21.839 ( 0.000 0.000 -4.504) 4.504 21.839 ( 0.000 0.000 -4.504) 4.504 22.437 ( 0.000 0.000 3.786) 3.786 22.536 ( 0.000 0.000 0.135) 0.135 23.206 ( 0.000 0.000 2.694) 2.694 23.466 ( -0.000 -0.000 1.469) 1.469 ======================= Grid point 44 (10/36) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 2.340 0.018 15.480) 15.656 0.425 ( 3.322 4.141 14.579) 15.516 0.910 ( 10.734 6.383 21.569) 24.923 1.232 ( -7.578 -1.920 -4.192) 8.870 1.244 ( -2.017 -1.688 -6.846) 7.334 1.323 ( 1.445 -0.349 -3.302) 3.621 1.377 ( 0.369 -0.667 1.178) 1.404 1.387 ( 1.115 1.458 0.013) 1.835 1.657 ( -2.857 -2.313 0.647) 3.732 1.715 ( -3.460 -0.837 3.973) 5.335 1.776 ( 0.990 -1.106 0.316) 1.518 1.844 ( -3.103 -2.584 4.471) 6.025 1.866 ( -4.326 -1.669 3.971) 6.105 1.879 ( -4.505 -0.760 4.739) 6.582 1.985 ( -2.015 -5.341 3.403) 6.646 2.040 ( -1.156 0.695 3.104) 3.385 2.084 ( -1.693 -0.030 2.776) 3.252 2.175 ( -2.064 0.491 2.003) 2.918 2.276 ( 0.947 0.224 2.658) 2.831 2.362 ( -3.562 -1.194 -1.472) 4.034 2.443 ( 0.476 -2.430 1.314) 2.803 2.504 ( -0.229 1.761 -1.064) 2.070 2.544 ( 1.598 0.468 -0.662) 1.792 2.569 ( 0.552 -2.690 -1.597) 3.176 2.621 ( 0.674 0.675 1.831) 2.065 2.704 ( -0.183 0.195 -0.137) 0.300 2.764 ( -2.952 -1.640 -3.182) 4.641 2.862 ( 0.621 2.204 -8.241) 8.553 2.905 ( -1.794 -0.702 -2.528) 3.178 2.944 ( 0.953 0.284 -2.808) 2.979 3.048 ( -1.566 -2.241 -4.872) 5.586 3.078 ( 3.451 3.497 -0.676) 4.960 3.119 ( 2.085 0.563 -3.260) 3.910 3.156 ( 4.172 3.049 -6.678) 8.443 3.332 ( -1.476 -0.078 -1.569) 2.155 3.451 ( -3.316 -3.059 3.034) 5.437 4.227 ( 2.263 2.575 1.458) 3.725 4.321 ( 1.123 -0.064 0.816) 1.389 4.342 ( 8.148 4.448 1.239) 9.365 4.399 ( 3.695 1.409 -4.986) 6.364 4.471 ( 1.962 1.335 -2.691) 3.588 4.495 ( -0.342 0.015 -0.045) 0.345 4.578 ( 0.167 -0.240 -0.312) 0.428 4.593 ( -0.939 -0.634 -1.741) 2.077 4.647 ( 0.682 0.648 0.367) 1.010 4.656 ( 3.897 3.126 0.607) 5.032 4.683 ( 0.128 -0.162 -1.892) 1.903 4.797 ( 0.970 0.342 -0.119) 1.036 4.949 ( -0.868 -0.468 -0.069) 0.989 5.116 ( -4.831 -4.208 -1.597) 6.603 5.400 ( 2.154 1.091 2.871) 3.752 5.421 ( 1.334 0.855 4.742) 5.000 5.527 ( -0.406 0.452 0.203) 0.641 5.752 ( 6.277 4.459 -9.003) 11.846 7.589 ( -0.724 0.243 -3.662) 3.740 7.604 ( 0.167 -1.645 -3.892) 4.229 7.662 ( -0.127 0.844 -2.861) 2.985 7.697 ( 2.126 -1.351 -1.991) 3.210 7.699 ( 0.533 2.877 -2.251) 3.692 7.939 ( -6.490 -3.827 11.223) 13.517 8.805 ( -0.527 0.463 1.434) 1.596 8.827 ( 1.068 -0.826 0.999) 1.679 8.909 ( 2.603 3.234 4.676) 6.253 8.957 ( 5.596 2.757 6.004) 8.658 9.200 ( -2.215 -3.616 -2.178) 4.767 9.234 ( -2.934 -1.184 0.219) 3.172 9.372 ( 1.357 1.235 -2.235) 2.892 9.419 ( 3.541 2.070 -2.947) 5.051 9.823 ( 0.886 0.673 6.536) 6.630 10.045 ( -5.935 -4.315 4.920) 8.834 10.116 ( -4.175 0.524 -0.608) 4.252 10.144 ( -2.823 -2.322 0.710) 3.724 10.209 ( -0.480 0.558 0.440) 0.857 10.255 ( -0.804 -2.090 2.274) 3.192 12.457 ( -0.461 -0.263 -6.313) 6.336 12.532 ( -2.391 -1.334 -2.202) 3.513 19.716 ( -3.169 -1.860 3.439) 5.033 20.270 ( -28.736 -16.465 27.860) 43.279 20.938 ( -2.874 -1.853 -1.469) 3.722 21.022 ( 0.410 -1.604 3.143) 3.553 21.134 ( 3.890 1.392 7.146) 8.254 21.162 ( 3.129 3.873 10.743) 11.841 21.476 ( -6.735 -3.264 -0.034) 7.484 21.795 ( -0.532 -1.900 -6.852) 7.131 21.983 ( 8.602 6.580 -6.267) 12.513 22.325 ( 9.318 6.065 -14.642) 18.384 22.532 ( 0.748 1.153 0.005) 1.375 22.560 ( 11.568 5.455 -14.981) 19.698 23.204 ( -0.157 -0.158 2.836) 2.845 23.373 ( -5.509 -3.276 5.502) 8.447 ======================= Grid point 45 (11/36) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 7.988 3.087 5.913) 10.407 0.557 ( 5.214 6.680 2.248) 8.767 1.032 ( -10.946 -2.653 -6.255) 12.883 1.155 ( 8.977 4.127 1.060) 9.937 1.199 ( -1.322 0.037 -1.567) 2.050 1.332 ( -0.053 -0.627 0.063) 0.633 1.389 ( 2.318 -2.762 2.847) 4.594 1.445 ( 1.958 5.738 3.734) 7.121 1.566 ( -3.461 -3.278 5.099) 6.980 1.635 ( -4.741 -1.937 5.001) 7.158 1.694 ( -5.582 -4.083 -0.048) 6.916 1.764 ( -2.930 -2.380 3.717) 5.297 1.797 ( -2.298 -0.378 2.440) 3.373 1.830 ( -0.574 -1.553 2.785) 3.240 1.875 ( -3.364 -3.562 2.717) 5.603 2.028 ( -0.941 -0.095 1.491) 1.766 2.039 ( -2.031 -1.100 0.145) 2.314 2.153 ( -1.279 0.318 3.746) 3.972 2.237 ( -3.335 0.583 0.037) 3.386 2.325 ( -0.784 -0.924 3.549) 3.751 2.414 ( 0.696 -3.226 -1.526) 3.636 2.510 ( -1.283 2.707 0.611) 3.058 2.550 ( 1.640 -4.901 -0.310) 5.177 2.594 ( 1.838 0.486 -0.104) 1.904 2.657 ( 2.286 0.854 2.989) 3.858 2.683 ( -0.766 -2.292 0.864) 2.566 2.740 ( 0.265 1.904 -0.056) 1.923 2.857 ( -2.559 -0.297 -3.587) 4.416 2.891 ( -0.863 3.400 -5.619) 6.624 2.967 ( 0.305 -1.373 -5.027) 5.220 2.997 ( -0.501 -0.288 -2.949) 3.005 3.111 ( -0.345 0.831 -2.133) 2.315 3.181 ( 2.024 1.975 -2.874) 4.032 3.271 ( 4.794 2.083 -5.791) 7.801 3.288 ( -2.035 0.085 -2.449) 3.185 3.425 ( 0.594 -1.206 1.349) 1.905 4.307 ( 2.658 2.918 -0.714) 4.011 4.332 ( 0.863 0.200 1.190) 1.483 4.422 ( 1.378 0.274 -2.481) 2.851 4.476 ( 0.334 -0.113 -0.896) 0.963 4.514 ( 1.765 1.066 -2.287) 3.079 4.515 ( 1.000 0.847 -5.137) 5.301 4.594 ( 1.900 1.294 -0.890) 2.465 4.601 ( 2.545 0.191 -1.024) 2.750 4.660 ( -0.133 0.565 -0.141) 0.597 4.669 ( -0.735 -1.092 -3.539) 3.776 4.772 ( 4.845 3.139 4.056) 7.055 4.825 ( 1.669 0.382 0.093) 1.715 4.924 ( -1.324 -0.425 -0.021) 1.391 5.013 ( -3.801 -3.138 -0.213) 4.934 5.435 ( 0.179 -0.400 4.091) 4.115 5.483 ( 4.469 3.747 1.072) 5.930 5.544 ( 1.240 1.021 0.438) 1.665 5.796 ( -1.958 -0.314 -2.730) 3.374 7.579 ( -0.013 -0.011 -1.040) 1.040 7.600 ( 0.858 -1.151 -3.271) 3.572 7.661 ( -0.818 1.049 -0.286) 1.361 7.715 ( 1.129 -1.166 -0.411) 1.675 7.732 ( 0.149 1.672 -1.080) 1.996 7.790 ( -5.382 -3.308 7.567) 9.857 8.810 ( -0.892 2.674 -0.311) 2.836 8.841 ( 2.059 -2.003 -1.515) 3.247 8.984 ( 0.549 3.788 2.926) 4.818 9.071 ( 5.168 -0.530 3.195) 6.099 9.150 ( 0.147 -1.896 -1.722) 2.566 9.190 ( -1.117 0.793 1.150) 1.789 9.383 ( 0.166 -1.518 -2.158) 2.643 9.487 ( 1.981 1.718 -2.227) 3.440 9.847 ( 0.674 1.126 7.291) 7.408 9.938 ( -2.981 -1.868 7.687) 8.454 10.051 ( -3.312 0.499 -0.597) 3.402 10.073 ( -2.252 -1.523 0.629) 2.791 10.194 ( -0.642 -0.918 0.229) 1.143 10.230 ( -1.091 -1.261 2.885) 3.332 12.451 ( -0.034 0.034 -7.235) 7.235 12.491 ( -1.305 -0.705 -5.401) 5.601 19.664 ( -0.896 -0.587 2.790) 2.989 19.881 ( -9.441 -5.511 14.854) 18.443 20.881 ( -1.774 -1.247 -4.358) 4.868 21.033 ( 1.369 -0.232 2.121) 2.535 21.202 ( 2.372 0.662 8.572) 8.918 21.245 ( 2.382 2.237 13.361) 13.755 21.355 ( -3.802 -1.935 3.316) 5.403 21.773 ( -0.179 -0.790 -5.613) 5.671 22.176 ( 5.160 5.862 -7.409) 10.765 22.420 ( 2.930 1.962 -2.097) 4.103 22.525 ( -0.352 -0.689 -1.119) 1.361 22.746 ( 3.641 1.392 -20.946) 21.306 23.199 ( -0.025 -0.170 3.287) 3.292 23.268 ( -3.268 -2.122 5.888) 7.061 ======================= Grid point 46 (12/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.512 -0.431 4.599) 4.647 0.710 ( -0.428 4.969 -5.024) 7.079 0.857 ( -2.348 1.410 -10.766) 11.109 1.187 ( 0.614 0.976 -0.468) 1.244 1.288 ( -1.876 -4.661 -0.943) 5.112 1.330 ( 2.619 1.309 -0.384) 2.953 1.358 ( 0.570 -0.637 0.174) 0.873 1.499 ( -3.897 -1.438 4.945) 6.458 1.523 ( 2.924 1.682 1.056) 3.534 1.599 ( -3.344 0.490 6.032) 6.914 1.603 ( 3.144 2.020 8.182) 8.995 1.696 ( -1.532 -0.420 3.711) 4.037 1.769 ( 1.094 -2.624 2.854) 4.028 1.785 ( -0.973 0.080 3.849) 3.971 1.871 ( 2.426 0.230 1.238) 2.733 2.004 ( 0.337 -1.714 0.684) 1.876 2.029 ( -0.119 1.869 0.997) 2.122 2.136 ( -1.319 1.494 1.147) 2.300 2.209 ( -0.779 0.289 1.841) 2.020 2.309 ( 0.209 -1.022 3.506) 3.658 2.409 ( 1.508 -1.865 -1.044) 2.616 2.514 ( -1.580 2.810 1.264) 3.462 2.528 ( 1.795 -4.842 -1.398) 5.350 2.612 ( 0.543 -1.092 1.818) 2.189 2.641 ( -0.912 -1.112 1.570) 2.129 2.694 ( 1.035 -0.819 1.418) 1.937 2.798 ( 0.987 2.023 -0.174) 2.257 2.809 ( -1.055 0.158 -2.161) 2.409 2.912 ( 0.218 4.083 -2.444) 4.764 2.956 ( 0.246 0.083 -6.175) 6.181 3.010 ( 0.563 -0.179 -2.868) 2.928 3.105 ( -1.077 0.633 -2.598) 2.882 3.203 ( -1.058 0.065 -3.270) 3.438 3.268 ( 0.149 -0.251 -2.412) 2.430 3.338 ( 0.125 0.532 -4.966) 4.996 3.412 ( -0.187 -1.441 -0.991) 1.759 4.332 ( -0.363 0.733 0.440) 0.929 4.366 ( 0.818 -0.125 -0.578) 1.009 4.444 ( 0.494 -0.029 -1.955) 2.017 4.471 ( 0.065 -0.090 -0.670) 0.679 4.501 ( -1.348 -0.429 -4.378) 4.600 4.547 ( 0.826 0.991 -4.326) 4.515 4.610 ( -0.485 -1.850 -2.435) 3.096 4.623 ( -1.792 0.024 -2.078) 2.744 4.655 ( 0.300 0.295 -0.294) 0.513 4.676 ( 1.429 0.502 -2.707) 3.102 4.836 ( -0.411 -2.240 1.039) 2.503 4.860 ( 1.248 1.406 4.766) 5.123 4.912 ( -0.197 0.217 -0.050) 0.298 4.929 ( -1.053 -0.705 0.829) 1.514 5.424 ( -0.867 -0.453 2.912) 3.071 5.573 ( 0.895 0.713 1.434) 1.834 5.615 ( 5.626 4.222 -2.058) 7.329 5.712 ( -5.394 -2.796 2.292) 6.493 7.591 ( 0.668 -1.134 -2.639) 2.949 7.600 ( 0.145 0.176 0.667) 0.705 7.654 ( -1.281 0.213 0.974) 1.623 7.691 ( 0.315 -0.611 1.105) 1.301 7.726 ( 0.054 -0.240 2.729) 2.740 7.761 ( 0.306 1.010 0.996) 1.451 8.826 ( -1.076 3.910 -1.329) 4.268 8.853 ( 1.976 -2.791 -1.536) 3.749 8.980 ( -1.457 -0.851 -0.064) 1.688 9.095 ( -3.742 -0.421 -2.901) 4.754 9.154 ( 3.167 0.290 3.088) 4.433 9.222 ( 1.703 -0.547 3.221) 3.684 9.367 ( 0.612 -1.213 -2.375) 2.736 9.511 ( -0.391 0.069 -1.454) 1.507 9.865 ( -0.292 0.892 7.450) 7.509 9.899 ( 0.155 -0.175 7.394) 7.398 10.022 ( -1.479 2.400 -0.582) 2.879 10.063 ( 1.632 0.220 0.700) 1.789 10.180 ( 0.500 -1.813 1.103) 2.180 10.196 ( -1.274 0.073 2.416) 2.732 12.454 ( 0.060 0.112 -7.375) 7.376 12.473 ( -0.153 -0.038 -6.631) 6.632 19.664 ( 0.133 0.002 3.256) 3.259 19.767 ( -0.149 -0.175 8.905) 8.908 20.860 ( 0.200 -0.063 -5.470) 5.474 21.049 ( 0.583 -0.332 2.270) 2.367 21.224 ( 0.241 -0.165 7.025) 7.031 21.272 ( -0.056 -1.476 13.058) 13.142 21.316 ( -0.614 1.434 7.105) 7.274 21.771 ( -0.099 0.452 -4.499) 4.523 22.251 ( 0.078 0.756 -6.317) 6.362 22.460 ( -0.945 -0.634 -1.917) 2.229 22.523 ( 0.380 0.383 -3.120) 3.166 22.766 ( -0.004 -0.143 -18.700) 18.701 23.210 ( 1.205 0.610 3.977) 4.200 23.220 ( -0.887 -0.704 4.867) 4.997 ======================= Grid point 48 (13/36) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -5.149 -2.355 5.107) 7.625 0.554 ( -10.937 -2.448 3.088) 11.625 1.029 ( 9.109 6.379 -7.121) 13.205 1.143 ( -7.222 -6.342 3.618) 10.270 1.225 ( 0.893 1.816 -0.556) 2.099 1.319 ( -1.064 1.641 -2.143) 2.901 1.379 ( -0.027 -0.165 3.141) 3.145 1.441 ( -4.464 -2.857 3.791) 6.517 1.577 ( 7.128 0.103 3.552) 7.965 1.636 ( 3.384 1.661 4.564) 5.919 1.691 ( 2.986 4.157 1.576) 5.356 1.736 ( 3.935 1.808 2.050) 4.791 1.793 ( 2.288 0.432 3.033) 3.823 1.808 ( 2.859 1.529 2.419) 4.045 1.935 ( 3.216 1.288 1.190) 3.663 2.016 ( 2.794 -0.898 3.741) 4.755 2.063 ( 0.570 3.339 1.365) 3.652 2.147 ( -0.032 2.926 -0.381) 2.951 2.211 ( 0.532 0.953 4.605) 4.733 2.317 ( 1.942 -0.855 0.996) 2.344 2.428 ( 1.946 -0.192 -0.024) 1.956 2.499 ( -0.129 -2.869 -0.456) 2.908 2.527 ( 0.845 -0.452 -0.930) 1.336 2.600 ( 0.586 -0.893 2.500) 2.719 2.619 ( -2.264 0.090 0.964) 2.462 2.700 ( 1.466 -0.379 0.128) 1.519 2.776 ( -1.013 0.184 -0.354) 1.089 2.836 ( -0.354 1.574 -5.016) 5.269 2.954 ( -1.159 -0.190 -4.803) 4.944 2.997 ( 3.648 3.166 -2.110) 5.271 3.004 ( -0.090 -0.466 -0.830) 0.957 3.092 ( -0.971 0.685 -3.166) 3.381 3.158 ( -3.211 -0.860 -3.418) 4.768 3.258 ( -2.937 -3.450 -6.061) 7.567 3.298 ( -0.500 1.135 -3.294) 3.520 3.407 ( 0.518 -0.962 1.326) 1.718 4.319 ( -2.404 -0.340 -0.139) 2.432 4.337 ( -1.583 -1.653 1.019) 2.505 4.432 ( -1.195 -0.704 -2.058) 2.482 4.457 ( -2.468 -1.959 -2.629) 4.104 4.487 ( 0.420 0.469 -0.817) 1.031 4.535 ( -3.954 -1.929 -5.844) 7.315 4.572 ( 1.009 0.603 -2.672) 2.919 4.618 ( -0.160 -0.379 -0.099) 0.423 4.649 ( -0.614 -0.282 -0.269) 0.728 4.687 ( -0.166 -0.358 -2.644) 2.673 4.755 ( -5.167 -2.691 1.619) 6.046 4.832 ( -2.151 -0.536 -0.456) 2.263 4.923 ( 1.291 0.571 0.104) 1.415 4.990 ( 4.414 1.038 3.456) 5.701 5.400 ( -1.044 -0.778 2.685) 2.984 5.574 ( -5.842 -2.414 3.951) 7.454 5.585 ( -0.568 -0.950 2.152) 2.420 5.733 ( 2.853 2.890 -6.403) 7.583 7.572 ( -0.255 -0.349 -1.219) 1.293 7.616 ( 1.284 -0.939 -2.752) 3.179 7.647 ( -0.052 0.431 -1.142) 1.221 7.682 ( -1.623 0.018 -2.612) 3.075 7.759 ( 0.026 0.080 2.554) 2.556 7.798 ( 5.099 2.711 6.480) 8.680 8.837 ( -0.237 -0.284 -0.621) 0.722 8.854 ( -0.436 0.280 0.324) 0.611 8.951 ( -0.276 -1.769 0.904) 2.006 9.000 ( -6.153 -0.118 0.504) 6.175 9.181 ( 0.355 -1.092 2.278) 2.551 9.232 ( 2.164 -1.907 0.922) 3.029 9.384 ( 0.327 1.079 -2.068) 2.355 9.477 ( -2.284 -1.675 -3.041) 4.155 9.849 ( -1.246 -0.343 7.739) 7.846 9.943 ( 3.357 2.027 7.565) 8.521 10.052 ( 0.711 4.546 -0.670) 4.650 10.110 ( 3.294 -0.201 0.828) 3.402 10.169 ( -0.121 0.253 1.178) 1.211 10.211 ( 2.101 0.150 1.730) 2.725 12.453 ( -0.054 0.021 -7.097) 7.097 12.489 ( 1.294 0.801 -5.591) 5.794 19.665 ( 0.905 0.454 2.844) 3.019 19.876 ( 9.396 5.349 14.632) 18.193 20.886 ( 2.090 1.090 -4.480) 5.062 21.045 ( -0.241 -0.891 3.421) 3.543 21.202 ( -1.729 -2.455 9.734) 10.187 21.232 ( -2.940 -0.990 10.140) 10.604 21.352 ( 2.763 2.880 3.451) 5.276 21.779 ( 0.206 1.284 -4.281) 4.474 22.187 ( -5.521 -5.333 -7.279) 10.578 22.399 ( -2.907 -1.627 -3.273) 4.670 22.528 ( -0.278 0.821 -0.901) 1.250 22.746 ( -3.291 -1.419 -20.151) 20.468 23.206 ( -0.116 -0.235 3.374) 3.384 23.267 ( 3.635 2.102 5.434) 6.867 ======================= Grid point 49 (14/36) ======================= q-point: (-0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -2.911 -3.882 12.522) 13.429 0.414 ( -4.900 0.563 16.276) 17.007 0.906 ( -10.505 -6.001 22.055) 25.156 1.223 ( 5.404 3.832 -6.089) 8.998 1.263 ( 1.583 1.353 -4.013) 4.521 1.324 ( -0.396 1.564 -1.947) 2.529 1.361 ( 0.054 -2.612 -0.479) 2.656 1.393 ( -0.591 0.025 -0.750) 0.955 1.663 ( 2.944 0.908 0.508) 3.122 1.721 ( 2.367 3.378 4.159) 5.857 1.753 ( 2.193 -1.188 0.518) 2.547 1.837 ( 4.495 1.830 4.040) 6.315 1.860 ( 3.625 3.239 5.869) 7.620 1.885 ( 2.555 2.561 2.833) 4.595 1.990 ( 3.500 -0.840 3.590) 5.084 2.054 ( 0.657 -0.116 1.137) 1.318 2.094 ( -0.025 1.757 5.128) 5.420 2.184 ( -0.109 3.782 0.417) 3.806 2.241 ( 2.006 -1.365 4.143) 4.801 2.365 ( 2.516 2.889 -0.613) 3.880 2.456 ( 0.170 -3.509 -1.021) 3.659 2.474 ( 1.452 1.491 -0.808) 2.232 2.541 ( 0.727 -0.220 -1.357) 1.555 2.574 ( -0.911 -1.226 0.600) 1.641 2.622 ( 0.559 0.552 1.645) 1.823 2.715 ( -0.607 -0.762 -0.089) 0.978 2.777 ( 1.461 1.837 -4.065) 4.694 2.849 ( 0.147 1.305 -7.037) 7.158 2.906 ( -1.914 -1.627 -4.338) 5.013 2.983 ( -1.291 -0.267 -0.902) 1.597 3.058 ( -3.979 -0.338 -1.733) 4.353 3.077 ( 1.630 -1.993 -4.422) 5.117 3.099 ( -1.202 0.100 -3.017) 3.249 3.147 ( -4.126 -1.862 -7.094) 8.415 3.335 ( 0.529 1.071 -1.569) 1.972 3.443 ( 5.239 1.896 3.066) 6.360 4.243 ( -3.926 -0.638 1.680) 4.318 4.316 ( -2.869 -4.664 0.813) 5.536 4.320 ( -4.757 -1.156 0.294) 4.904 4.403 ( -2.870 -2.226 -4.790) 6.012 4.468 ( -1.874 -0.834 -2.407) 3.162 4.495 ( 0.182 0.304 -0.059) 0.359 4.590 ( 0.691 -0.535 0.040) 0.875 4.606 ( -0.709 -0.174 -0.560) 0.920 4.633 ( -1.374 -0.359 -0.893) 1.677 4.645 ( -2.979 -0.802 -0.150) 3.089 4.684 ( -0.179 -0.310 -1.661) 1.699 4.799 ( -0.987 -0.706 -0.246) 1.238 4.948 ( 0.873 0.525 -0.082) 1.022 5.097 ( 6.885 2.643 -0.046) 7.375 5.381 ( -0.302 -0.313 3.117) 3.147 5.451 ( -4.294 -2.481 4.370) 6.610 5.570 ( -1.135 -0.328 1.860) 2.204 5.722 ( -6.118 -2.460 -11.423) 13.190 7.583 ( 0.913 0.641 -3.536) 3.708 7.617 ( 0.187 -1.514 -4.293) 4.556 7.654 ( 0.090 0.733 -2.448) 2.557 7.663 ( -0.300 0.459 -3.264) 3.310 7.729 ( -2.350 -1.341 -1.015) 2.889 7.940 ( 6.403 3.610 11.108) 13.319 8.821 ( 0.086 -1.603 1.225) 2.020 8.835 ( -2.033 0.294 1.397) 2.484 8.909 ( -1.809 -2.448 5.321) 6.130 8.917 ( -3.660 0.176 4.311) 5.658 9.204 ( 3.230 0.555 -0.783) 3.369 9.252 ( 1.647 -0.438 0.291) 1.728 9.378 ( -2.407 1.182 -2.310) 3.539 9.409 ( -2.870 -3.008 -3.523) 5.450 9.824 ( -1.063 -0.465 6.593) 6.694 10.055 ( 6.811 2.371 4.805) 8.666 10.117 ( 0.745 4.926 -0.311) 4.992 10.159 ( 2.429 0.014 0.683) 2.524 10.186 ( 1.124 0.939 0.637) 1.597 10.253 ( 2.580 0.255 1.961) 3.251 12.457 ( 0.430 0.251 -6.290) 6.309 12.531 ( 2.425 1.448 -2.244) 3.607 19.716 ( 3.168 1.798 3.453) 5.019 20.263 ( 28.664 16.651 27.500) 43.071 20.945 ( 2.947 1.648 -1.622) 3.746 21.038 ( 1.542 -1.513 5.451) 5.863 21.130 ( -3.103 -2.605 7.505) 8.528 21.150 ( -5.249 -0.592 8.088) 9.661 21.469 ( 6.168 4.276 -0.378) 7.515 21.803 ( 0.910 1.215 -5.421) 5.629 21.990 ( -8.580 -6.915 -6.040) 12.567 22.310 ( -10.013 -4.346 -16.051) 19.411 22.523 ( -2.729 -0.324 -0.898) 2.891 22.573 ( -9.263 -6.661 -13.336) 17.550 23.205 ( 0.069 -0.027 2.861) 2.862 23.373 ( 5.540 3.143 5.319) 8.298 ======================= Grid point 51 (15/36) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 2.734 10.271 0.169) 10.630 0.541 ( 5.181 7.510 10.336) 13.787 1.073 ( 5.165 7.360 8.371) 12.286 1.126 ( -2.790 -7.638 -3.391) 8.810 1.230 ( -3.200 -1.944 -5.206) 6.413 1.312 ( -0.824 1.606 0.946) 2.038 1.357 ( 0.385 -0.926 1.666) 1.945 1.441 ( 3.674 3.865 2.969) 6.103 1.572 ( -3.911 -6.976 1.039) 8.065 1.677 ( -2.179 -5.690 5.518) 8.221 1.703 ( -1.692 -1.723 2.124) 3.216 1.766 ( -1.857 -5.113 2.897) 6.163 1.819 ( -0.915 -2.488 0.556) 2.708 1.828 ( -1.696 -3.406 4.222) 5.684 1.924 ( -3.484 -0.792 1.284) 3.797 2.023 ( -0.200 -4.011 2.637) 4.804 2.069 ( -2.379 0.487 0.378) 2.458 2.181 ( -2.228 -0.095 4.477) 5.001 2.250 ( 3.639 -2.254 2.167) 4.798 2.325 ( -1.852 -2.814 -1.217) 3.582 2.405 ( -3.401 -1.026 1.355) 3.802 2.455 ( 1.384 -4.436 -2.461) 5.258 2.540 ( 0.726 1.734 0.856) 2.065 2.602 ( 0.325 1.411 -0.578) 1.559 2.627 ( 1.816 0.795 2.044) 2.848 2.695 ( -1.493 -0.768 1.305) 2.126 2.752 ( -1.241 0.632 -1.932) 2.382 2.878 ( 1.302 -0.913 -3.811) 4.130 2.930 ( -0.482 3.193 -5.485) 6.365 2.977 ( -1.540 0.797 -0.828) 1.922 3.016 ( -2.252 -1.496 -3.231) 4.213 3.121 ( 0.786 1.023 -3.685) 3.905 3.148 ( 2.813 1.631 -2.047) 3.843 3.223 ( 2.947 3.565 -6.309) 7.823 3.300 ( -1.578 -2.577 -2.471) 3.903 3.401 ( 0.503 -0.296 2.008) 2.092 4.335 ( 1.366 4.885 0.370) 5.086 4.341 ( 2.436 3.292 -0.401) 4.115 4.409 ( 1.023 2.956 -1.349) 3.407 4.439 ( 3.291 1.970 -2.851) 4.780 4.493 ( 0.323 -0.050 -0.929) 0.985 4.509 ( 0.985 2.082 -4.695) 5.230 4.575 ( 0.057 -0.600 -1.476) 1.594 4.605 ( -0.621 1.852 -1.158) 2.271 4.663 ( 1.304 1.069 0.239) 1.703 4.675 ( -0.704 -0.461 -3.243) 3.350 4.728 ( 3.004 3.599 2.098) 5.136 4.818 ( 0.438 1.918 0.433) 2.015 4.932 ( -0.499 -1.137 0.003) 1.242 5.012 ( -1.434 -5.060 0.963) 5.347 5.406 ( 2.103 0.775 2.828) 3.609 5.503 ( -0.349 5.609 4.044) 6.923 5.563 ( -1.115 1.925 0.743) 2.346 5.783 ( 1.314 -2.064 -5.835) 6.327 7.574 ( 0.051 -0.860 -2.606) 2.745 7.594 ( -0.831 0.094 -2.729) 2.854 7.668 ( 1.258 -0.203 0.037) 1.275 7.686 ( 0.794 0.476 -3.066) 3.202 7.748 ( -0.236 1.373 0.115) 1.398 7.827 ( -3.889 -6.274 8.488) 11.249 8.778 ( -1.018 -1.570 -0.794) 2.033 8.888 ( -1.828 4.093 1.215) 4.644 8.952 ( 6.405 0.846 4.227) 7.720 9.033 ( 3.615 4.893 0.992) 6.164 9.138 ( -2.438 -1.432 0.388) 2.853 9.213 ( -1.194 -1.121 -1.159) 2.007 9.382 ( -1.526 -0.728 -0.913) 1.921 9.470 ( 2.481 2.696 -3.474) 5.049 9.846 ( 0.782 1.322 7.870) 8.019 9.959 ( -2.649 -3.826 7.751) 9.041 10.090 ( -2.351 -2.086 -2.762) 4.184 10.111 ( -1.934 -1.225 1.467) 2.719 10.195 ( 1.959 -1.905 2.680) 3.827 10.206 ( -1.657 -2.111 1.071) 2.890 12.453 ( -0.085 -0.065 -6.989) 6.989 12.499 ( -0.815 -1.591 -4.817) 5.138 19.671 ( -1.059 -1.749 2.855) 3.511 19.941 ( -7.140 -12.877 17.866) 23.151 20.907 ( -1.199 -1.508 -3.744) 4.211 21.021 ( -0.099 1.236 3.262) 3.490 21.160 ( 1.069 0.921 8.247) 8.367 21.243 ( 2.539 3.744 11.592) 12.443 21.407 ( -1.629 -2.887 2.730) 4.295 21.800 ( -0.997 1.541 -6.149) 6.417 22.083 ( 4.509 3.510 -7.299) 9.269 22.399 ( 2.231 2.477 -2.345) 4.076 22.529 ( -0.836 -0.347 -0.452) 1.011 22.732 ( 3.508 6.940 -21.680) 23.033 23.201 ( -0.291 -0.067 3.115) 3.129 23.290 ( -2.475 -4.121 5.895) 7.606 ======================= Grid point 52 (16/36) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.861 11.050 -1.993) 11.262 0.725 ( 5.928 9.372 -1.888) 11.249 0.973 ( -8.004 -3.666 -6.047) 10.681 1.151 ( 1.042 -2.327 -5.351) 5.927 1.214 ( 5.723 -1.835 2.782) 6.623 1.308 ( -4.074 -5.970 1.753) 7.438 1.337 ( 0.699 -0.030 0.687) 0.981 1.459 ( 2.152 -1.604 2.705) 3.811 1.542 ( -3.383 -2.665 6.639) 7.913 1.583 ( 2.458 1.175 3.113) 4.137 1.668 ( 0.635 -2.838 5.318) 6.061 1.680 ( -4.230 -0.199 6.676) 7.906 1.763 ( -1.074 -1.606 1.912) 2.718 1.829 ( 0.926 0.919 2.177) 2.538 1.856 ( -3.506 0.464 0.101) 3.538 1.973 ( 0.253 -4.710 -0.508) 4.744 2.059 ( -1.081 2.733 1.611) 3.352 2.155 ( -0.069 -0.590 3.987) 4.031 2.235 ( -2.490 0.090 1.305) 2.813 2.308 ( -0.065 -1.249 3.950) 4.143 2.347 ( 1.159 -3.145 -3.356) 4.743 2.434 ( 1.615 -5.163 -3.081) 6.226 2.570 ( -0.424 2.900 2.211) 3.672 2.620 ( -0.231 1.316 1.587) 2.074 2.651 ( -0.297 -1.135 0.178) 1.187 2.675 ( -0.274 2.129 2.358) 3.189 2.778 ( 2.411 1.411 -0.788) 2.902 2.856 ( -2.102 0.460 -0.785) 2.290 2.921 ( -1.440 -2.741 0.256) 3.107 2.970 ( 0.157 1.947 -7.590) 7.837 2.994 ( 0.503 -0.537 -0.844) 1.119 3.133 ( -0.885 1.678 -3.672) 4.134 3.193 ( 1.754 -0.473 -2.697) 3.252 3.237 ( 0.338 -2.886 -1.936) 3.491 3.332 ( 2.200 2.576 -5.538) 6.492 3.403 ( -0.292 -0.792 -1.558) 1.772 4.381 ( -1.061 4.232 -0.119) 4.365 4.407 ( 0.251 4.332 -3.184) 5.382 4.440 ( -0.370 2.039 -1.744) 2.709 4.469 ( 0.273 -0.045 -1.081) 1.116 4.518 ( -0.887 0.094 -4.452) 4.541 4.539 ( 1.596 0.891 -4.646) 4.993 4.603 ( 1.504 0.722 -0.786) 1.844 4.618 ( 1.905 -0.635 -2.812) 3.455 4.654 ( -1.103 0.864 -3.036) 3.343 4.687 ( -0.665 2.287 1.331) 2.729 4.804 ( 3.873 0.017 4.732) 6.115 4.828 ( -0.638 -0.523 2.018) 2.180 4.920 ( 0.047 -0.001 -0.317) 0.320 4.942 ( -1.824 -3.409 0.020) 3.867 5.440 ( 0.012 0.966 2.218) 2.419 5.569 ( 3.104 4.014 1.280) 5.233 5.576 ( 0.154 1.938 1.374) 2.380 5.736 ( -1.958 -5.264 0.375) 5.629 7.573 ( 0.407 0.124 -1.797) 1.847 7.597 ( 0.633 0.280 -0.417) 0.808 7.676 ( -1.229 -2.456 3.170) 4.194 7.684 ( -0.496 0.396 -0.146) 0.651 7.721 ( -0.498 -1.170 2.327) 2.652 7.765 ( -0.086 0.212 0.848) 0.878 8.756 ( 1.525 -3.933 -2.303) 4.806 8.896 ( -0.957 2.909 0.124) 3.065 9.044 ( -4.265 2.290 -0.273) 4.849 9.078 ( 5.915 1.832 3.865) 7.299 9.160 ( -0.176 2.566 -4.727) 5.381 9.192 ( 0.869 -1.102 1.885) 2.350 9.333 ( -0.804 -3.455 -0.984) 3.681 9.522 ( 0.701 1.678 -1.455) 2.329 9.870 ( 0.706 0.729 8.654) 8.713 9.896 ( -1.278 -1.762 7.575) 7.881 10.048 ( -1.135 0.041 -3.603) 3.778 10.086 ( -0.861 1.859 2.790) 3.462 10.155 ( -1.089 -2.625 0.144) 2.846 10.196 ( 0.454 -1.856 3.275) 3.792 12.455 ( 0.133 0.295 -7.412) 7.419 12.475 ( -0.520 -0.783 -6.494) 6.562 19.661 ( 0.435 0.545 3.134) 3.211 19.768 ( -2.953 -5.128 8.933) 10.715 20.880 ( -1.268 0.698 -5.161) 5.360 21.045 ( 0.533 1.804 3.130) 3.652 21.175 ( 1.747 -2.883 8.960) 9.573 21.291 ( -0.322 1.849 8.138) 8.352 21.371 ( -1.908 2.398 8.921) 9.433 21.815 ( -1.652 5.312 -5.278) 7.669 22.155 ( 5.161 -6.995 -7.457) 11.453 22.471 ( 2.413 2.422 -1.273) 3.648 22.505 ( -0.892 -0.865 -1.072) 1.642 22.791 ( -0.595 2.256 -19.319) 19.460 23.199 ( 0.267 0.113 3.724) 3.736 23.227 ( -1.289 -1.792 5.128) 5.583 ======================= Grid point 53 (17/36) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -8.118 4.443 -5.539) 10.785 0.748 ( -12.742 -2.153 3.632) 13.424 0.943 ( 7.791 6.319 -7.734) 12.667 1.151 ( 0.332 -2.907 -1.729) 3.399 1.197 ( 1.356 -3.152 -2.619) 4.317 1.336 ( 6.343 -1.228 0.480) 6.478 1.355 ( 0.622 -0.947 3.483) 3.663 1.435 ( 0.305 -2.000 2.597) 3.292 1.529 ( -2.158 1.178 4.612) 5.227 1.579 ( 2.214 -0.391 10.030) 10.279 1.647 ( 2.526 0.425 0.985) 2.744 1.725 ( 0.959 -0.440 4.869) 4.982 1.751 ( 2.361 1.285 1.725) 3.194 1.804 ( -1.487 1.396 2.036) 2.882 1.898 ( 2.952 1.908 2.134) 4.112 1.952 ( 2.482 -2.953 -0.105) 3.859 2.073 ( -0.288 1.580 0.987) 1.885 2.166 ( 1.616 -0.503 3.669) 4.041 2.218 ( -1.074 2.964 2.368) 3.943 2.285 ( 0.719 -1.016 0.891) 1.531 2.377 ( 3.553 -1.745 -1.219) 4.142 2.415 ( 1.870 -3.859 -3.218) 5.361 2.577 ( -2.687 2.193 2.534) 4.296 2.598 ( -0.559 0.334 1.607) 1.733 2.668 ( -2.194 0.483 0.244) 2.259 2.673 ( 1.469 0.711 1.825) 2.449 2.780 ( -1.645 -1.083 -1.235) 2.324 2.870 ( -0.142 1.015 -1.674) 1.963 2.910 ( 4.029 0.010 1.153) 4.191 2.985 ( -0.097 -0.304 -6.050) 6.058 2.999 ( 0.842 -0.636 -0.734) 1.285 3.131 ( -1.425 2.157 -3.815) 4.608 3.181 ( -1.196 -1.624 -3.172) 3.759 3.237 ( 1.793 -1.543 -1.838) 2.995 3.331 ( -3.318 -0.791 -6.004) 6.905 3.399 ( 0.432 0.223 -1.477) 1.555 4.379 ( -3.215 2.812 -0.232) 4.278 4.416 ( -3.577 1.972 -2.596) 4.840 4.444 ( -0.376 1.248 -1.929) 2.328 4.472 ( -0.951 -0.172 -1.029) 1.412 4.497 ( -1.436 0.787 -3.411) 3.784 4.558 ( -0.189 -1.497 -5.284) 5.495 4.565 ( -1.206 -0.588 -3.830) 4.058 4.639 ( -1.439 0.196 -0.115) 1.456 4.667 ( 1.004 -0.434 -3.046) 3.236 4.684 ( -1.951 1.863 0.717) 2.791 4.786 ( -1.571 -2.035 2.965) 3.924 4.866 ( 0.091 -3.095 1.903) 3.634 4.895 ( 1.276 2.012 0.944) 2.563 4.937 ( 1.843 0.310 0.891) 2.070 5.429 ( -1.948 0.919 2.143) 3.038 5.579 ( -0.522 -0.441 1.456) 1.608 5.630 ( -4.194 -4.471 3.080) 6.861 5.690 ( 5.495 3.193 -1.431) 6.515 7.577 ( -0.532 -0.351 -2.018) 2.117 7.594 ( -0.133 -0.473 0.065) 0.496 7.661 ( 0.607 0.865 1.097) 1.523 7.692 ( 0.661 0.072 -0.213) 0.698 7.723 ( 1.837 -0.144 4.167) 4.556 7.769 ( 0.313 -0.110 0.815) 0.880 8.755 ( 2.643 -3.302 -1.987) 4.673 8.914 ( 0.219 1.477 0.284) 1.520 8.990 ( -4.991 2.999 0.530) 5.847 9.122 ( -4.626 0.802 -3.642) 5.942 9.160 ( -0.834 -1.426 4.277) 4.585 9.178 ( 2.121 -0.746 -0.014) 2.249 9.341 ( 3.836 -1.237 -1.897) 4.455 9.518 ( -2.272 0.455 -1.437) 2.727 9.866 ( -0.774 -0.065 8.685) 8.720 9.903 ( 2.222 -0.105 7.682) 7.998 10.053 ( 1.137 0.722 -3.506) 3.755 10.097 ( -0.524 1.384 1.550) 2.143 10.147 ( 2.378 -0.174 2.224) 3.261 10.187 ( 0.455 -0.889 2.242) 2.454 12.455 ( -0.290 -0.021 -7.325) 7.331 12.474 ( 0.868 0.134 -6.595) 6.653 19.662 ( -0.656 -0.163 3.167) 3.239 19.767 ( 5.776 0.104 8.860) 10.577 20.881 ( 0.196 1.359 -5.251) 5.428 21.051 ( -1.400 0.307 3.711) 3.979 21.170 ( 1.361 -2.965 9.016) 9.588 21.287 ( -1.858 1.610 6.840) 7.268 21.374 ( -0.870 2.610 9.594) 9.981 21.826 ( -3.032 4.239 -5.285) 7.422 22.138 ( 2.237 -8.050 -7.198) 11.028 22.455 ( -3.619 0.286 -1.385) 3.886 22.518 ( 1.293 -0.516 -1.023) 1.727 22.797 ( -1.260 1.415 -19.224) 19.317 23.204 ( -0.138 -0.588 3.683) 3.732 23.225 ( 2.381 0.490 5.012) 5.571 ======================= Grid point 58 (18/36) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -3.184 -6.367 -9.102) 11.555 0.834 ( 3.184 6.367 -9.102) 11.555 0.884 ( -0.000 0.000 3.196) 3.196 1.120 ( -0.000 -0.000 -5.836) 5.836 1.177 ( -0.846 -1.693 0.831) 2.067 1.177 ( 0.846 1.693 0.831) 2.067 1.351 ( -0.000 -0.000 5.319) 5.319 1.495 ( -1.257 -2.513 5.858) 6.497 1.495 ( 1.257 2.513 5.858) 6.497 1.541 ( 0.000 -0.000 0.652) 0.652 1.680 ( -1.018 -2.035 6.341) 6.737 1.680 ( 1.018 2.035 6.341) 6.737 1.744 ( -0.000 -0.000 0.681) 0.681 1.868 ( -0.934 -1.868 3.089) 3.728 1.868 ( 0.934 1.868 3.089) 3.728 1.888 ( -0.000 -0.000 -4.406) 4.406 2.116 ( -1.239 -2.479 2.608) 3.806 2.116 ( 1.239 2.479 2.608) 3.806 2.261 ( -0.000 -0.000 9.578) 9.578 2.293 ( -1.035 -2.071 -3.362) 4.082 2.293 ( 1.035 2.071 -3.362) 4.082 2.381 ( -0.000 -0.000 -4.704) 4.704 2.621 ( -0.691 -1.382 0.506) 1.626 2.621 ( 0.691 1.382 0.506) 1.626 2.627 ( 0.000 -0.000 4.678) 4.678 2.754 ( -1.991 -3.983 0.592) 4.492 2.754 ( 1.991 3.983 0.592) 4.492 2.868 ( -0.581 -1.162 1.346) 1.871 2.868 ( 0.581 1.162 1.346) 1.871 2.979 ( -0.000 -0.000 0.583) 0.583 2.991 ( -0.000 -0.000 -7.896) 7.896 3.163 ( -0.000 -0.000 -4.216) 4.216 3.193 ( -0.677 -1.355 -2.762) 3.150 3.193 ( 0.677 1.355 -2.762) 3.150 3.379 ( -0.849 -1.698 -4.112) 4.529 3.379 ( 0.849 1.698 -4.112) 4.529 4.437 ( -0.000 -0.000 -1.034) 1.034 4.441 ( -0.384 -0.767 -2.179) 2.342 4.441 ( 0.384 0.767 -2.179) 2.342 4.520 ( -0.300 -0.601 -4.241) 4.294 4.520 ( 0.300 0.601 -4.241) 4.294 4.546 ( -0.000 -0.000 -4.458) 4.458 4.592 ( -0.619 -1.238 -4.353) 4.568 4.592 ( 0.619 1.238 -4.353) 4.568 4.717 ( -0.000 -0.000 0.678) 0.678 4.723 ( -0.000 -0.000 2.352) 2.352 4.788 ( -0.378 -0.756 4.514) 4.592 4.788 ( 0.378 0.756 4.514) 4.592 4.917 ( -0.300 -0.601 -0.466) 0.817 4.917 ( 0.300 0.601 -0.466) 0.817 5.457 ( -0.000 -0.000 0.625) 0.625 5.614 ( -0.000 -0.000 3.473) 3.473 5.631 ( -1.055 -2.110 1.318) 2.702 5.631 ( 1.055 2.110 1.318) 2.702 7.581 ( -0.000 -0.000 -2.095) 2.095 7.616 ( -1.020 -2.040 2.301) 3.240 7.616 ( 1.020 2.040 2.301) 3.240 7.705 ( -0.432 -0.863 1.442) 1.735 7.705 ( 0.432 0.863 1.442) 1.735 7.765 ( -0.000 -0.000 -0.005) 0.005 8.712 ( -0.000 -0.000 -2.331) 2.331 8.917 ( -0.000 -0.000 -0.501) 0.501 9.113 ( -1.456 -2.913 -3.345) 4.668 9.113 ( 1.456 2.913 -3.345) 4.668 9.113 ( -0.000 0.000 8.673) 8.673 9.250 ( -2.152 -4.305 -2.053) 5.233 9.250 ( 2.152 4.305 -2.053) 5.233 9.542 ( -0.000 -0.000 -0.317) 0.317 9.876 ( -0.243 -0.485 8.167) 8.185 9.876 ( 0.243 0.485 8.167) 8.185 10.056 ( -0.000 -0.000 -5.392) 5.392 10.116 ( -0.290 -0.580 2.101) 2.199 10.116 ( 0.290 0.580 2.101) 2.199 10.172 ( -0.000 -0.000 3.758) 3.758 12.463 ( -0.222 -0.444 -7.204) 7.222 12.463 ( 0.222 0.444 -7.204) 7.222 19.691 ( -1.170 -2.339 4.859) 5.518 19.691 ( 1.170 2.339 4.859) 5.518 20.889 ( -0.000 -0.000 -5.559) 5.559 21.104 ( -1.647 -3.294 6.313) 7.308 21.104 ( 1.647 3.294 6.313) 7.308 21.313 ( -0.000 -0.000 5.954) 5.954 21.398 ( -0.000 -0.000 11.599) 11.599 21.974 ( -4.305 -8.610 -6.505) 11.618 21.974 ( 4.305 8.610 -6.505) 11.618 22.497 ( -0.204 -0.409 -0.744) 0.873 22.497 ( 0.204 0.409 -0.744) 0.873 22.812 ( 0.000 0.000 -18.752) 18.752 23.204 ( -0.194 -0.389 4.276) 4.298 23.204 ( 0.194 0.389 4.276) 4.298 ======================= Grid point 63 (19/36) ======================= q-point: (-0.17 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -3.181 6.897 7.513) 10.683 0.499 ( -4.114 6.805 6.995) 10.591 1.079 ( 1.834 1.127 3.421) 4.042 1.085 ( -1.263 -0.374 -0.837) 1.560 1.216 ( 2.344 -2.504 -6.336) 7.204 1.313 ( -1.713 -1.124 -0.588) 2.131 1.377 ( -0.275 -0.576 2.893) 2.963 1.427 ( -0.927 3.179 1.814) 3.775 1.607 ( 3.273 -3.257 5.339) 7.059 1.651 ( 2.279 -3.500 4.071) 5.833 1.725 ( 2.182 -7.170 -0.668) 7.525 1.784 ( 1.189 -4.247 3.095) 5.388 1.804 ( 2.477 -2.333 3.633) 4.978 1.834 ( -0.893 -0.206 1.759) 1.983 1.973 ( 4.639 -1.038 2.929) 5.583 1.999 ( 0.441 -4.925 3.044) 5.806 2.061 ( 0.870 0.773 0.795) 1.409 2.144 ( -0.154 -1.387 2.681) 3.022 2.210 ( 1.340 -4.421 1.426) 4.834 2.351 ( 0.180 0.275 1.272) 1.314 2.452 ( 0.256 -2.161 1.950) 2.922 2.481 ( 1.148 0.620 -1.179) 1.759 2.564 ( -2.555 0.948 -3.216) 4.215 2.606 ( -0.718 1.694 2.017) 2.730 2.631 ( -2.338 0.335 3.824) 4.495 2.721 ( 1.268 1.344 0.991) 2.097 2.734 ( 0.639 -0.468 -1.643) 1.824 2.826 ( 1.436 -2.373 -5.206) 5.899 2.912 ( 1.986 1.394 -5.770) 6.259 2.988 ( -0.275 2.874 -4.457) 5.310 3.028 ( 2.635 -3.599 -0.130) 4.462 3.097 ( 0.470 0.079 -2.209) 2.260 3.124 ( -3.317 0.724 -3.546) 4.910 3.234 ( -2.773 4.859 -6.889) 8.875 3.289 ( 1.212 -2.045 -2.415) 3.389 3.427 ( -0.657 -0.521 2.108) 2.268 4.310 ( -1.830 5.494 -0.793) 5.845 4.343 ( -1.466 2.933 0.647) 3.342 4.420 ( -0.956 1.598 -1.937) 2.687 4.458 ( -3.643 2.900 -2.875) 5.472 4.489 ( -0.237 -0.302 -0.618) 0.727 4.504 ( -1.227 2.097 -4.187) 4.841 4.571 ( 0.455 -0.608 -3.013) 3.107 4.620 ( -0.293 1.745 0.293) 1.794 4.661 ( -0.584 1.449 0.246) 1.581 4.684 ( 0.155 0.029 -1.881) 1.887 4.707 ( -3.376 3.484 1.622) 5.116 4.820 ( -0.883 1.471 -0.575) 1.810 4.931 ( 0.702 -1.090 -0.007) 1.296 5.040 ( 1.472 -4.557 1.366) 4.980 5.411 ( -2.281 0.687 2.332) 3.334 5.494 ( 1.367 4.953 4.284) 6.690 5.556 ( 1.147 2.453 0.240) 2.718 5.763 ( -1.396 -2.553 -5.427) 6.158 7.575 ( -0.116 -0.275 -1.082) 1.122 7.632 ( 0.410 0.881 -2.796) 2.960 7.645 ( 0.460 -0.331 -2.109) 2.184 7.682 ( -2.653 -0.407 -3.037) 4.053 7.744 ( 0.712 1.327 0.820) 1.714 7.832 ( 3.795 -6.050 8.461) 11.072 8.781 ( 1.721 -1.075 -0.996) 2.260 8.881 ( 1.857 0.012 2.761) 3.327 8.928 ( -3.970 4.157 -0.563) 5.776 9.028 ( -6.633 2.931 4.655) 8.617 9.185 ( 0.965 -0.899 -0.486) 1.406 9.231 ( 3.555 1.791 0.584) 4.024 9.379 ( -1.154 -0.735 -1.789) 2.253 9.470 ( -1.625 2.966 -3.058) 4.559 9.837 ( -0.302 0.829 6.839) 6.896 9.960 ( 3.128 -4.507 8.149) 9.824 10.036 ( 1.344 -3.411 -1.386) 3.919 10.124 ( 3.247 -0.676 0.201) 3.323 10.183 ( -1.224 -1.730 1.378) 2.528 10.237 ( 0.416 -1.873 2.350) 3.034 12.452 ( 0.123 -0.130 -6.985) 6.987 12.498 ( 0.825 -1.616 -4.868) 5.196 19.672 ( 1.025 -1.691 2.866) 3.482 19.942 ( 7.096 -12.771 17.719) 22.965 20.909 ( 1.086 -1.484 -3.865) 4.280 21.043 ( -0.004 1.029 4.425) 4.543 21.169 ( -0.832 1.440 8.710) 8.867 21.232 ( -3.031 4.583 11.317) 12.580 21.393 ( 1.401 -3.612 1.285) 4.082 21.800 ( -0.962 -0.377 -5.421) 5.519 22.076 ( 0.210 5.398 -7.535) 9.271 22.396 ( -2.614 2.971 -3.191) 5.084 22.522 ( -0.069 -0.856 -0.146) 0.871 22.734 ( -3.948 6.303 -21.086) 22.359 23.204 ( 0.210 0.076 3.160) 3.168 23.293 ( 2.283 -4.129 5.668) 7.375 ======================= Grid point 70 (20/36) ======================= q-point: (-0.33 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -4.238 4.467 -6.224) 8.756 0.652 ( -4.254 10.222 4.553) 11.972 0.872 ( 7.356 -7.333 -11.258) 15.318 1.156 ( 0.496 -2.790 -3.274) 4.329 1.250 ( -6.705 2.303 3.747) 8.018 1.331 ( -0.387 -0.039 -0.961) 1.037 1.396 ( -1.564 -1.833 2.947) 3.807 1.431 ( 1.658 -0.447 0.442) 1.773 1.493 ( 3.302 -7.561 7.469) 11.129 1.598 ( -0.433 -1.503 5.169) 5.400 1.621 ( 2.416 0.145 1.096) 2.657 1.711 ( 2.074 -2.894 3.058) 4.694 1.775 ( 0.259 -0.628 3.244) 3.314 1.855 ( 1.348 2.205 4.459) 5.154 1.890 ( 2.539 1.679 2.454) 3.909 1.980 ( -1.676 -3.735 0.492) 4.123 2.046 ( 1.568 1.997 0.842) 2.675 2.122 ( 1.070 -1.343 1.892) 2.555 2.175 ( -1.555 -3.437 1.658) 4.121 2.337 ( 1.502 1.525 1.758) 2.770 2.426 ( 0.129 -1.946 0.785) 2.103 2.480 ( -0.270 0.604 0.471) 0.812 2.589 ( 1.360 1.681 -1.798) 2.813 2.647 ( -0.074 2.373 3.756) 4.443 2.677 ( -0.133 0.705 4.791) 4.844 2.707 ( 0.769 0.851 1.543) 1.923 2.750 ( -3.010 1.904 -1.384) 3.821 2.780 ( -1.614 -4.335 -4.374) 6.366 2.871 ( 3.794 -0.446 -2.087) 4.353 2.953 ( 0.099 -3.865 -3.003) 4.895 3.028 ( -0.006 3.305 -4.996) 5.991 3.090 ( -0.162 -0.748 -2.657) 2.765 3.179 ( -1.999 -0.362 -3.727) 4.245 3.241 ( -0.179 -2.341 -2.529) 3.451 3.334 ( -1.839 3.069 -5.098) 6.228 3.424 ( 0.392 -1.096 -0.872) 1.454 4.362 ( 0.818 4.228 -0.569) 4.344 4.420 ( -0.128 6.754 -1.339) 6.887 4.442 ( -0.630 1.004 -3.109) 3.327 4.474 ( 0.331 -0.394 -0.487) 0.708 4.509 ( 1.117 -0.811 -4.373) 4.585 4.523 ( -1.497 0.215 -4.495) 4.743 4.617 ( -4.421 -0.117 -2.476) 5.068 4.637 ( 1.157 0.304 -1.551) 1.959 4.642 ( 1.586 -0.270 -2.032) 2.592 4.696 ( 1.135 3.375 0.764) 3.642 4.809 ( -4.740 0.770 4.638) 6.676 4.860 ( -2.318 1.435 -0.308) 2.744 4.900 ( 2.333 -1.235 0.816) 2.763 4.952 ( 2.929 -3.523 0.350) 4.595 5.436 ( 0.185 0.079 1.977) 1.987 5.545 ( -3.340 3.304 0.992) 4.802 5.577 ( -0.064 2.270 1.229) 2.583 5.722 ( 1.162 -5.330 0.818) 5.516 7.588 ( -0.969 1.027 0.645) 1.552 7.628 ( 1.420 0.591 -0.890) 1.777 7.639 ( -0.465 -0.488 -0.501) 0.840 7.712 ( 0.917 -1.409 1.518) 2.265 7.725 ( -0.282 -0.579 1.461) 1.597 7.742 ( 0.845 -1.035 1.958) 2.371 8.754 ( -0.830 -2.480 -2.421) 3.564 8.857 ( -0.315 -1.789 0.856) 2.008 9.019 ( -0.970 4.533 -1.121) 4.769 9.139 ( 1.744 -0.791 -5.157) 5.501 9.177 ( -1.651 4.981 2.935) 6.012 9.195 ( 0.183 1.271 5.379) 5.530 9.370 ( 0.199 -2.912 -1.617) 3.336 9.517 ( -0.588 2.154 -1.173) 2.522 9.845 ( -0.420 -0.108 6.049) 6.064 9.895 ( 0.583 -2.599 7.510) 7.969 10.000 ( 0.430 -1.418 -3.141) 3.474 10.077 ( 1.341 1.402 2.339) 3.039 10.180 ( -0.379 -2.721 2.434) 3.671 10.206 ( 1.075 -0.391 2.181) 2.462 12.453 ( -0.147 0.220 -7.461) 7.466 12.474 ( 0.499 -0.846 -6.546) 6.620 19.663 ( -0.407 0.619 3.149) 3.235 19.770 ( 2.973 -5.047 8.894) 10.650 20.884 ( 1.258 0.730 -5.405) 5.598 21.065 ( -0.003 2.116 4.057) 4.576 21.184 ( -1.696 -2.412 9.485) 9.933 21.298 ( -0.025 2.985 9.359) 9.824 21.354 ( 1.889 1.246 7.363) 7.703 21.813 ( 2.187 4.244 -6.060) 7.715 22.120 ( -5.991 -6.189 -7.707) 11.558 22.463 ( -1.714 2.509 -1.116) 3.237 22.509 ( 0.220 -1.334 -1.049) 1.711 22.800 ( 0.498 1.884 -19.208) 19.307 23.203 ( -0.116 0.225 3.740) 3.749 23.231 ( 1.290 -1.749 5.049) 5.497 ======================= Grid point 71 (21/36) ======================= q-point: (-0.17 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -2.858 6.287 1.124) 6.996 0.651 ( -4.990 7.764 -3.321) 9.809 0.890 ( 2.828 -10.046 -11.022) 15.179 1.158 ( 2.756 -2.217 -2.663) 4.427 1.253 ( 1.645 7.244 5.319) 9.136 1.323 ( -0.943 1.565 -1.108) 2.137 1.369 ( -0.319 0.171 3.214) 3.235 1.454 ( 1.706 -2.186 -0.102) 2.775 1.503 ( 6.514 -7.578 3.343) 10.537 1.576 ( -0.220 -0.764 7.714) 7.755 1.654 ( 0.521 1.276 0.127) 1.385 1.688 ( -0.437 -4.803 4.509) 6.602 1.776 ( 0.602 -0.691 3.301) 3.426 1.839 ( -3.840 0.567 4.147) 5.680 1.912 ( -1.043 -2.853 1.118) 3.237 1.973 ( 4.039 0.456 1.463) 4.320 2.056 ( -2.075 -0.987 0.870) 2.457 2.115 ( 0.046 -1.178 2.154) 2.456 2.169 ( 3.482 0.012 2.109) 4.070 2.344 ( -2.117 -0.939 1.304) 2.658 2.418 ( 1.574 -0.514 1.721) 2.388 2.490 ( 0.102 -0.077 0.670) 0.682 2.575 ( -2.647 0.497 -3.407) 4.343 2.641 ( -1.909 1.613 2.362) 3.439 2.649 ( -2.489 1.372 4.669) 5.466 2.718 ( -0.459 -0.586 2.101) 2.229 2.772 ( 0.618 2.867 -1.145) 3.148 2.792 ( 4.105 -1.007 -3.730) 5.637 2.889 ( 0.730 -5.835 -2.199) 6.278 2.941 ( 3.571 -0.923 -1.294) 3.909 3.036 ( -2.041 1.164 -4.761) 5.309 3.090 ( -0.198 -0.289 -3.328) 3.346 3.164 ( 0.754 2.267 -3.793) 4.482 3.249 ( 2.457 -1.249 -2.594) 3.785 3.333 ( -1.833 3.425 -5.358) 6.618 3.417 ( 0.062 -0.596 -0.862) 1.050 4.366 ( -3.897 1.155 -0.457) 4.090 4.431 ( -5.081 3.075 -2.045) 6.281 4.446 ( -0.343 0.961 -1.866) 2.127 4.473 ( 0.306 -0.670 -0.771) 1.066 4.491 ( -1.370 0.341 -3.410) 3.691 4.544 ( 1.281 -0.066 -4.700) 4.872 4.568 ( 0.258 2.664 -4.976) 5.650 4.640 ( -1.355 0.469 -0.109) 1.438 4.668 ( 2.104 -1.232 -3.112) 3.953 4.695 ( -4.476 0.794 2.105) 5.010 4.799 ( 1.718 5.407 2.600) 6.241 4.845 ( -0.521 0.721 0.498) 1.020 4.916 ( -0.009 -0.260 -0.407) 0.483 4.947 ( 1.258 -4.706 2.793) 5.615 5.426 ( -1.153 0.710 1.849) 2.291 5.566 ( 1.083 1.521 1.285) 2.266 5.628 ( 1.792 4.716 2.258) 5.527 5.670 ( 0.108 -5.734 -0.630) 5.770 7.589 ( -0.550 1.784 1.261) 2.253 7.617 ( -0.301 -1.128 -1.057) 1.575 7.651 ( -0.232 -0.543 -0.996) 1.158 7.693 ( -0.591 1.071 -1.299) 1.784 7.730 ( 1.273 -2.382 5.231) 5.887 7.753 ( 1.222 -0.963 1.013) 1.856 8.760 ( 3.258 -0.914 -2.440) 4.172 8.860 ( 2.202 -0.950 1.138) 2.654 9.022 ( -4.013 3.364 -1.969) 5.594 9.077 ( -4.965 2.707 -0.954) 5.734 9.181 ( 0.125 -0.076 2.416) 2.420 9.259 ( -0.382 -0.192 2.432) 2.469 9.351 ( 2.141 -1.040 -1.581) 2.857 9.518 ( -1.594 1.522 -1.455) 2.642 9.851 ( 0.571 0.319 6.468) 6.501 9.892 ( 1.951 -2.018 7.411) 7.925 9.992 ( 0.575 -0.793 -2.703) 2.875 10.107 ( -0.473 -1.999 1.379) 2.474 10.154 ( 1.421 0.154 2.995) 3.318 10.207 ( -0.242 -0.877 1.950) 2.152 12.454 ( -0.053 0.236 -7.376) 7.380 12.473 ( 0.380 -0.830 -6.651) 6.713 19.664 ( -0.266 0.661 3.180) 3.259 19.769 ( 2.725 -5.034 8.841) 10.532 20.884 ( -1.162 -0.781 -5.414) 5.592 21.066 ( -1.568 0.929 4.204) 4.583 21.186 ( 2.935 0.194 9.247) 9.704 21.301 ( -2.416 1.671 11.419) 11.791 21.346 ( -2.687 -0.784 4.987) 5.719 21.804 ( -4.691 0.767 -5.184) 7.034 22.143 ( 9.504 0.650 -8.127) 12.521 22.462 ( -1.715 2.980 -1.611) 3.797 22.506 ( 0.866 -0.619 -0.794) 1.328 22.792 ( -2.383 0.778 -18.888) 19.054 23.209 ( 0.298 0.449 3.747) 3.786 23.226 ( 0.565 -2.282 4.946) 5.476 ======================= Grid point 76 (22/36) ======================= q-point: (-0.33 -0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -2.900 -5.800 -11.611) 13.299 0.728 ( 2.900 5.800 -11.611) 13.299 0.789 ( 0.000 -0.000 1.228) 1.228 1.129 ( 0.000 0.000 -3.807) 3.807 1.268 ( -1.157 -2.315 7.519) 7.952 1.268 ( 1.157 2.315 7.519) 7.952 1.385 ( -0.000 0.000 3.538) 3.538 1.429 ( -0.081 -0.162 -1.576) 1.586 1.429 ( 0.081 0.162 -1.576) 1.586 1.556 ( 0.000 0.000 -0.861) 0.861 1.665 ( -0.738 -1.475 5.459) 5.703 1.665 ( 0.738 1.475 5.459) 5.703 1.768 ( 0.000 0.000 3.190) 3.190 1.903 ( -0.842 -1.685 5.079) 5.417 1.903 ( 0.842 1.685 5.079) 5.417 1.926 ( 0.000 0.000 -3.309) 3.309 2.099 ( -1.307 -2.613 0.680) 3.000 2.099 ( 1.307 2.613 0.680) 3.000 2.115 ( 0.000 -0.000 3.841) 3.841 2.377 ( -1.005 -2.010 1.034) 2.473 2.377 ( 1.005 2.010 1.034) 2.473 2.495 ( 0.000 0.000 1.816) 1.816 2.655 ( -2.282 -4.564 -2.879) 5.859 2.655 ( 2.282 4.564 -2.879) 5.859 2.681 ( 0.000 0.000 6.055) 6.055 2.699 ( -0.804 -1.607 2.614) 3.173 2.699 ( 0.804 1.607 2.614) 3.173 2.839 ( -1.798 -3.595 0.769) 4.092 2.839 ( 1.798 3.595 0.769) 4.092 2.881 ( -0.000 0.000 -5.413) 5.413 3.061 ( 0.000 0.000 -4.456) 4.456 3.094 ( 0.000 0.000 -5.101) 5.101 3.195 ( -1.023 -2.045 -3.216) 3.946 3.195 ( 1.023 2.045 -3.216) 3.946 3.389 ( -1.049 -2.097 -3.318) 4.062 3.389 ( 1.049 2.097 -3.318) 4.062 4.427 ( 0.000 0.000 -0.710) 0.710 4.458 ( -0.349 -0.698 -2.291) 2.420 4.458 ( 0.349 0.698 -2.291) 2.420 4.494 ( -0.351 -0.702 -3.249) 3.342 4.494 ( 0.351 0.702 -3.249) 3.342 4.565 ( 0.000 0.000 -3.929) 3.929 4.597 ( -0.870 -1.739 -4.698) 5.085 4.597 ( 0.870 1.739 -4.698) 5.085 4.658 ( 0.000 0.000 0.172) 0.172 4.789 ( 0.000 0.000 2.269) 2.269 4.811 ( -0.667 -1.335 3.723) 4.011 4.811 ( 0.667 1.335 3.723) 4.011 4.910 ( -0.356 -0.712 -0.403) 0.892 4.910 ( 0.356 0.712 -0.403) 0.892 5.437 ( 0.000 0.000 0.323) 0.323 5.602 ( -1.122 -2.243 1.107) 2.742 5.602 ( 1.122 2.243 1.107) 2.742 5.635 ( -0.000 -0.000 3.831) 3.831 7.616 ( -0.000 0.000 -0.861) 0.861 7.623 ( -0.756 -1.513 2.533) 3.046 7.623 ( 0.756 1.513 2.533) 3.046 7.713 ( -0.300 -0.600 1.388) 1.542 7.713 ( 0.300 0.600 1.388) 1.542 7.726 ( -0.000 -0.000 -1.270) 1.270 8.726 ( 0.000 0.000 -2.761) 2.761 8.832 ( 0.000 0.000 1.065) 1.065 9.102 ( -1.315 -2.630 -3.829) 4.828 9.102 ( 1.315 2.630 -3.829) 4.828 9.217 ( 0.000 0.000 8.593) 8.593 9.280 ( -2.114 -4.228 -0.823) 4.798 9.280 ( 2.114 4.228 -0.823) 4.798 9.545 ( 0.000 0.000 -0.417) 0.417 9.853 ( -0.497 -0.994 6.002) 6.104 9.853 ( 0.497 0.994 6.002) 6.104 9.991 ( 0.000 0.000 -4.803) 4.803 10.118 ( -1.047 -2.093 3.561) 4.261 10.118 ( 1.047 2.093 3.561) 4.261 10.205 ( 0.000 0.000 2.282) 2.282 12.460 ( -0.232 -0.464 -7.284) 7.302 12.460 ( 0.232 0.464 -7.284) 7.302 19.694 ( -1.173 -2.346 4.865) 5.527 19.694 ( 1.173 2.346 4.865) 5.527 20.893 ( 0.000 0.000 -5.878) 5.878 21.122 ( -1.572 -3.144 7.085) 7.909 21.122 ( 1.572 3.144 7.085) 7.909 21.331 ( 0.000 0.000 8.343) 8.343 21.371 ( 0.000 0.000 9.291) 9.291 21.954 ( -4.281 -8.562 -7.336) 12.060 21.954 ( 4.281 8.562 -7.336) 12.060 22.494 ( -0.089 -0.178 -0.697) 0.725 22.494 ( 0.089 0.178 -0.697) 0.725 22.817 ( -0.000 -0.000 -18.520) 18.520 23.208 ( -0.176 -0.351 4.314) 4.332 23.208 ( 0.176 0.351 4.314) 4.332 ======================= Grid point 86 (23/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -0.000 -0.000 13.477) 13.477 0.703 ( 0.000 0.000 13.477) 13.477 1.105 ( 0.000 -0.000 -9.433) 9.433 1.105 ( 0.000 0.000 -9.433) 9.433 1.262 ( 0.000 0.000 12.928) 12.928 1.322 ( -0.000 -0.000 -1.068) 1.068 1.322 ( 0.000 0.000 -1.068) 1.068 1.372 ( 0.000 -0.000 0.311) 0.311 1.748 ( 0.000 -0.000 3.714) 3.714 1.768 ( 0.000 -0.000 0.453) 0.453 1.768 ( 0.000 0.000 0.453) 0.453 1.974 ( 0.000 -0.000 1.488) 1.488 1.974 ( 0.000 0.000 1.488) 1.488 2.077 ( 0.000 0.000 7.342) 7.342 2.154 ( 0.000 -0.000 1.629) 1.629 2.154 ( -0.000 0.000 1.629) 1.629 2.165 ( 0.000 0.000 4.992) 4.992 2.320 ( 0.000 0.000 8.607) 8.607 2.320 ( -0.000 0.000 8.607) 8.607 2.362 ( 0.000 0.000 -5.051) 5.051 2.455 ( -0.000 -0.000 0.895) 0.895 2.455 ( 0.000 0.000 0.895) 0.895 2.549 ( 0.000 0.000 -5.469) 5.469 2.549 ( 0.000 0.000 -5.469) 5.469 2.551 ( 0.000 -0.000 1.265) 1.265 2.640 ( 0.000 0.000 -8.081) 8.081 2.640 ( 0.000 0.000 -8.081) 8.081 2.658 ( 0.000 0.000 -1.765) 1.765 2.857 ( -0.000 0.000 -7.011) 7.011 2.941 ( 0.000 -0.000 0.054) 0.054 2.941 ( 0.000 0.000 0.054) 0.054 3.053 ( -0.000 0.000 5.343) 5.343 3.054 ( -0.000 0.000 -1.568) 1.568 3.054 ( 0.000 0.000 -1.568) 1.568 3.282 ( -0.000 0.000 -4.505) 4.505 3.553 ( -0.000 -0.000 0.796) 0.796 4.248 ( 0.000 -0.000 1.744) 1.744 4.248 ( 0.000 0.000 1.744) 1.744 4.321 ( 0.000 -0.000 -0.157) 0.157 4.321 ( 0.000 0.000 -0.157) 0.157 4.452 ( -0.000 0.000 0.293) 0.293 4.503 ( -0.000 0.000 0.089) 0.089 4.590 ( 0.000 -0.000 0.260) 0.260 4.590 ( 0.000 0.000 0.260) 0.260 4.633 ( 0.000 0.000 -0.075) 0.075 4.633 ( -0.000 0.000 -0.075) 0.075 4.645 ( 0.000 -0.000 0.118) 0.118 4.786 ( 0.000 0.000 -0.052) 0.052 4.956 ( 0.000 -0.000 -0.223) 0.223 4.987 ( 0.000 0.000 -10.156) 10.156 5.467 ( 0.000 -0.000 3.023) 3.023 5.467 ( -0.000 0.000 3.023) 3.023 5.562 ( 0.000 0.000 0.250) 0.250 5.562 ( -0.000 0.000 0.250) 0.250 7.515 ( 0.000 -0.000 -2.660) 2.660 7.515 ( 0.000 0.000 -2.660) 2.660 7.623 ( 0.000 0.000 -1.819) 1.819 7.623 ( 0.000 0.000 -1.819) 1.819 7.648 ( 0.000 0.000 0.194) 0.194 8.229 ( 0.000 -0.000 5.772) 5.772 8.870 ( 0.000 -0.000 1.800) 1.800 8.870 ( 0.000 0.000 1.800) 1.800 8.984 ( 0.000 0.000 3.882) 3.882 8.984 ( 0.000 0.000 3.882) 3.882 9.247 ( 0.000 -0.000 -0.870) 0.870 9.247 ( 0.000 0.000 -0.870) 0.870 9.308 ( 0.000 0.000 -1.653) 1.653 9.308 ( 0.000 0.000 -1.653) 1.653 9.956 ( 0.000 0.000 7.220) 7.220 10.126 ( 0.000 0.000 -0.548) 0.548 10.126 ( 0.000 0.000 -0.548) 0.548 10.189 ( 0.000 -0.000 -6.568) 6.568 10.208 ( 0.000 -0.000 0.322) 0.322 10.208 ( 0.000 0.000 0.322) 0.322 12.357 ( 0.000 0.000 -3.496) 3.496 12.566 ( 0.000 0.000 -0.532) 0.532 19.847 ( 0.000 0.000 2.960) 2.960 21.024 ( 0.000 -0.000 1.301) 1.301 21.024 ( 0.000 0.000 1.301) 1.301 21.165 ( 0.000 0.000 3.167) 3.167 21.165 ( 0.000 0.000 3.167) 3.167 21.173 ( 0.000 0.000 -5.404) 5.404 21.549 ( 0.000 -0.000 -0.955) 0.955 21.549 ( 0.000 0.000 -0.955) 0.955 21.741 ( 0.000 -0.000 -3.892) 3.892 21.741 ( 0.000 0.000 -3.892) 3.892 22.500 ( 0.000 0.000 1.766) 1.766 22.540 ( 0.000 0.000 0.235) 0.235 23.257 ( 0.000 0.000 1.709) 1.709 23.492 ( 0.000 -0.000 0.783) 0.783 ======================= Grid point 87 (24/36) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -0.076 -2.495 15.500) 15.699 0.727 ( -0.817 0.768 14.265) 14.309 0.974 ( -3.678 -1.871 -11.216) 11.951 1.087 ( -2.635 -1.278 -9.054) 9.515 1.239 ( -7.653 2.699 0.935) 8.169 1.309 ( 2.781 -5.553 0.157) 6.212 1.399 ( 2.293 5.405 1.950) 6.187 1.409 ( 4.605 0.226 1.898) 4.986 1.691 ( -2.987 -1.966 2.175) 4.185 1.766 ( -0.171 -0.229 0.900) 0.944 1.811 ( 1.698 0.786 2.350) 3.004 1.901 ( -4.888 -3.190 1.345) 5.990 1.914 ( -4.327 -2.499 1.598) 5.246 1.975 ( -9.216 -2.579 3.545) 10.205 2.083 ( -1.638 -5.465 2.864) 6.383 2.118 ( -4.075 -0.752 1.837) 4.533 2.135 ( -0.864 -1.733 7.384) 7.634 2.279 ( -4.041 -1.030 1.465) 4.420 2.300 ( -3.448 -0.947 0.912) 3.690 2.377 ( 2.567 -0.176 4.124) 4.861 2.429 ( -5.718 -1.343 -5.696) 8.182 2.493 ( 3.534 3.583 1.899) 5.379 2.519 ( 2.500 1.935 1.831) 3.654 2.564 ( 3.848 -5.283 -0.145) 6.538 2.630 ( -0.093 1.374 -4.713) 4.911 2.667 ( 1.384 2.946 -5.822) 6.670 2.675 ( 2.634 0.233 -4.494) 5.214 2.695 ( 3.404 3.459 -1.226) 5.005 2.851 ( -1.032 1.320 -2.187) 2.755 2.927 ( -0.341 -0.218 1.111) 1.183 2.967 ( 0.144 -2.620 -0.101) 2.626 3.003 ( 0.857 0.830 -5.926) 6.045 3.081 ( 1.860 1.570 -2.209) 3.287 3.108 ( 1.868 1.587 2.935) 3.824 3.264 ( -1.757 -0.599 -4.155) 4.551 3.502 ( -3.033 -2.176 1.492) 4.020 4.260 ( 0.680 1.887 1.423) 2.459 4.329 ( 2.558 -0.792 -0.144) 2.682 4.345 ( 3.203 3.258 -0.547) 4.602 4.376 ( 4.843 1.940 0.678) 5.261 4.445 ( -0.653 -0.522 0.449) 0.949 4.486 ( -1.054 -0.134 -1.021) 1.474 4.554 ( -2.553 -1.258 -0.737) 2.940 4.590 ( 0.931 -0.602 0.552) 1.239 4.628 ( -0.930 -0.778 -2.233) 2.541 4.647 ( 0.124 1.658 -0.303) 1.690 4.671 ( 4.770 2.240 -0.343) 5.280 4.794 ( 0.731 0.508 -0.185) 0.909 4.947 ( -0.820 -0.455 -0.045) 0.939 5.013 ( 1.193 0.167 -4.473) 4.632 5.476 ( 1.824 0.705 4.045) 4.493 5.505 ( 1.685 1.575 0.763) 2.430 5.538 ( -1.019 -0.297 2.472) 2.691 5.654 ( 5.449 3.131 -2.838) 6.896 7.523 ( 1.247 -0.431 -2.179) 2.547 7.539 ( 1.364 1.393 -2.185) 2.929 7.607 ( -0.067 0.201 -1.491) 1.506 7.639 ( 0.805 1.034 -2.491) 2.815 7.692 ( 2.789 1.287 0.581) 3.125 8.119 ( -8.206 -4.787 5.280) 10.869 8.843 ( -1.165 -0.985 1.645) 2.243 8.865 ( -1.241 -0.174 1.645) 2.068 8.984 ( 0.499 1.496 2.245) 2.743 9.044 ( 2.802 0.418 0.655) 2.908 9.197 ( -1.063 -1.424 3.194) 3.655 9.269 ( -0.424 -1.215 3.101) 3.358 9.306 ( 1.493 1.890 -4.226) 4.864 9.361 ( 3.022 1.831 -3.114) 4.709 9.961 ( 0.194 0.578 5.287) 5.322 10.075 ( -3.677 -1.824 0.533) 4.139 10.115 ( -0.952 -0.935 1.135) 1.751 10.156 ( -2.638 -0.762 -0.168) 2.751 10.209 ( -0.672 0.152 -0.355) 0.775 10.230 ( 2.126 -0.040 -3.379) 3.992 12.346 ( -0.825 -0.473 -3.562) 3.687 12.497 ( -4.949 -2.833 -1.006) 5.790 19.782 ( -4.119 -2.397 2.293) 5.289 20.546 ( -24.073 -13.586 4.076) 27.941 20.928 ( -5.317 -3.062 0.084) 6.136 21.126 ( 0.066 -2.318 5.523) 5.990 21.255 ( 5.083 0.909 3.712) 6.359 21.404 ( 3.361 10.689 9.065) 14.413 21.505 ( 0.487 -1.906 4.171) 4.612 21.620 ( 2.965 -1.870 -7.842) 8.590 21.840 ( 6.674 4.022 -5.885) 9.764 21.937 ( 12.946 8.500 -15.028) 21.580 22.503 ( 0.216 -0.159 0.530) 0.594 22.538 ( -0.216 0.071 0.220) 0.317 23.258 ( 0.071 -0.001 1.811) 1.812 23.440 ( -3.772 -2.167 1.586) 4.630 ======================= Grid point 88 (25/36) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -5.067 -2.613 4.098) 7.021 0.712 ( -2.239 -2.734 8.208) 8.936 0.930 ( -5.995 -2.357 -3.302) 7.238 1.066 ( 5.733 4.170 -3.414) 7.868 1.199 ( -2.768 6.827 -1.879) 7.603 1.294 ( 2.698 -5.943 -2.448) 6.971 1.448 ( -0.669 -2.234 2.407) 3.351 1.471 ( 1.501 2.744 -0.648) 3.194 1.631 ( -1.670 -0.894 1.173) 2.228 1.696 ( -7.922 -4.372 0.946) 9.098 1.770 ( -2.047 -0.684 3.572) 4.173 1.808 ( -2.308 -0.734 0.895) 2.582 1.843 ( -2.612 -1.607 0.878) 3.190 1.886 ( -0.191 1.367 3.750) 3.996 1.980 ( -2.095 -5.921 3.304) 7.097 2.041 ( -2.134 -1.893 0.892) 2.989 2.094 ( -2.211 -2.075 5.218) 6.035 2.171 ( -5.310 -0.396 -3.468) 6.355 2.266 ( -1.016 -0.266 3.406) 3.564 2.361 ( -1.541 1.792 -3.101) 3.899 2.417 ( 2.355 -1.497 4.927) 5.662 2.536 ( -0.321 -0.434 2.428) 2.487 2.567 ( 1.192 -0.069 1.690) 2.069 2.601 ( 3.680 -1.626 0.090) 4.025 2.650 ( 1.727 1.085 -2.878) 3.527 2.678 ( -0.515 0.696 -5.395) 5.464 2.741 ( 2.394 2.510 -6.041) 6.966 2.781 ( 2.637 1.693 4.592) 5.559 2.837 ( -2.727 1.411 4.025) 5.062 2.907 ( -0.295 -2.789 -2.296) 3.624 2.945 ( 0.358 1.474 -0.943) 1.786 3.057 ( 2.291 -0.130 -4.475) 5.029 3.139 ( 0.092 2.067 0.151) 2.075 3.156 ( 3.696 2.479 -3.098) 5.422 3.223 ( -1.866 -0.527 -4.037) 4.479 3.431 ( -2.708 -2.603 -0.530) 3.794 4.297 ( 1.344 1.551 0.013) 2.052 4.352 ( 1.187 0.040 0.597) 1.329 4.366 ( -0.110 0.458 -1.740) 1.803 4.432 ( 0.176 -0.050 -2.214) 2.222 4.469 ( 0.889 0.529 -0.532) 1.163 4.498 ( 0.045 0.166 0.027) 0.174 4.555 ( 1.329 0.199 -3.107) 3.385 4.591 ( 0.453 -0.100 -1.413) 1.488 4.610 ( 1.470 -0.209 0.579) 1.594 4.663 ( -0.063 1.203 0.061) 1.207 4.805 ( 6.176 2.877 -0.386) 6.824 4.824 ( 1.717 1.439 -0.522) 2.301 4.923 ( -1.228 -0.660 0.012) 1.394 5.001 ( -1.967 -1.422 0.417) 2.463 5.513 ( -0.608 -0.782 1.500) 1.797 5.532 ( 2.364 2.537 3.293) 4.783 5.555 ( 1.930 0.971 1.613) 2.696 5.751 ( 2.292 1.541 -2.222) 3.545 7.537 ( 0.835 -0.566 -1.836) 2.095 7.579 ( 1.942 0.639 0.561) 2.120 7.625 ( 0.769 1.209 -2.306) 2.715 7.680 ( 2.105 2.366 -2.679) 4.148 7.745 ( 1.678 0.456 1.996) 2.647 7.922 ( -7.735 -4.620 4.055) 9.880 8.815 ( -1.760 0.547 0.551) 1.924 8.834 ( -0.781 -1.390 0.757) 1.765 9.003 ( -0.801 0.894 -0.584) 1.334 9.053 ( 0.180 -1.549 -3.318) 3.666 9.188 ( 0.811 -0.232 4.640) 4.716 9.277 ( 1.771 0.003 4.950) 5.258 9.338 ( 0.626 0.578 -2.791) 2.918 9.445 ( 3.631 2.152 -1.979) 4.661 9.961 ( -1.334 0.117 2.895) 3.190 9.993 ( -3.221 -0.929 -0.146) 3.355 10.083 ( -2.204 0.603 1.709) 2.854 10.114 ( -0.124 -1.754 3.837) 4.221 10.193 ( -0.414 -0.806 -0.130) 0.916 10.254 ( 0.427 -0.113 -1.154) 1.235 12.328 ( -0.604 -0.308 -3.758) 3.818 12.393 ( -3.503 -1.991 -3.127) 5.100 19.718 ( -0.941 -0.581 1.821) 2.131 20.097 ( -14.590 -8.350 5.276) 17.618 20.827 ( -3.242 -1.902 -1.201) 3.946 21.118 ( 0.746 -0.950 4.757) 4.908 21.279 ( -0.584 -1.951 0.902) 2.228 21.494 ( -0.557 9.239 6.364) 11.233 21.564 ( 5.190 -6.552 10.308) 13.271 21.675 ( 3.002 4.296 4.380) 6.831 21.988 ( 4.688 4.263 -8.832) 10.870 22.168 ( 6.599 2.914 -20.712) 21.932 22.498 ( -0.296 -0.610 -0.296) 0.740 22.532 ( -0.588 -0.067 -1.318) 1.444 23.261 ( 0.362 0.120 2.100) 2.134 23.355 ( -3.175 -1.870 2.310) 4.348 ======================= Grid point 89 (26/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -4.326 -6.553 -1.592) 8.012 0.608 ( 5.363 8.639 -5.158) 11.402 0.879 ( -2.555 1.044 7.222) 7.731 1.190 ( 2.807 0.288 0.378) 2.847 1.230 ( -1.177 3.742 -4.212) 5.755 1.294 ( -5.779 -5.744 -0.455) 8.161 1.341 ( 5.434 -0.035 -2.298) 5.900 1.538 ( -0.701 -1.148 1.002) 1.677 1.560 ( 0.299 1.051 1.085) 1.540 1.626 ( 0.343 1.194 0.385) 1.301 1.750 ( -0.471 0.169 3.414) 3.450 1.776 ( -1.436 0.936 2.825) 3.304 1.812 ( 0.520 -0.487 0.453) 0.845 1.893 ( 0.210 -0.487 1.657) 1.739 1.925 ( -0.238 -0.974 6.108) 6.190 2.024 ( 1.756 -0.624 -0.607) 1.959 2.063 ( 0.271 0.467 2.141) 2.207 2.111 ( -1.764 0.624 -2.947) 3.490 2.256 ( -0.402 0.712 2.706) 2.827 2.369 ( 0.423 0.232 1.238) 1.328 2.436 ( 2.145 -2.079 3.271) 4.430 2.515 ( 0.511 -3.700 1.924) 4.201 2.569 ( -2.149 3.006 1.705) 4.070 2.627 ( 0.923 -0.557 -0.816) 1.352 2.664 ( -0.497 -0.508 -2.640) 2.734 2.691 ( 1.831 -1.312 -0.430) 2.293 2.751 ( -3.374 0.058 -1.265) 3.604 2.817 ( 0.343 0.255 0.108) 0.440 2.839 ( 1.331 1.874 0.721) 2.409 2.906 ( 1.058 1.002 -0.257) 1.479 2.972 ( 0.845 1.369 -0.788) 1.791 3.066 ( -0.201 -0.509 -0.951) 1.097 3.139 ( -1.747 0.451 -2.157) 2.813 3.201 ( 0.020 -0.603 -3.996) 4.042 3.220 ( -0.188 0.621 -4.667) 4.712 3.375 ( 0.077 -1.007 -1.754) 2.024 4.326 ( 0.231 0.472 -0.453) 0.694 4.369 ( 0.547 -0.279 0.360) 0.712 4.386 ( 0.427 0.404 -2.313) 2.387 4.406 ( -0.816 -0.228 -3.241) 3.349 4.475 ( -0.300 -0.255 -0.106) 0.408 4.497 ( 0.398 0.389 -0.866) 1.029 4.532 ( -1.461 -0.984 -1.991) 2.658 4.624 ( 0.361 0.115 0.175) 0.417 4.632 ( 0.575 0.209 -1.066) 1.229 4.668 ( -0.057 -0.068 0.441) 0.450 4.845 ( -0.108 -0.347 0.358) 0.510 4.898 ( -1.751 -0.271 -0.679) 1.898 4.908 ( -0.400 -0.735 -0.552) 1.002 4.956 ( 2.336 1.129 1.747) 3.128 5.493 ( -0.960 -0.434 2.987) 3.168 5.588 ( 1.481 0.212 -0.325) 1.531 5.596 ( 1.229 2.015 0.061) 2.361 5.755 ( -1.846 -1.051 1.464) 2.579 7.541 ( 0.433 -0.747 -1.531) 1.758 7.603 ( 0.286 -0.110 0.318) 0.442 7.647 ( -0.205 0.826 -1.744) 1.941 7.708 ( -2.569 -1.755 0.962) 3.256 7.759 ( 2.225 1.630 0.564) 2.815 7.825 ( -0.079 -0.194 3.051) 3.058 8.804 ( -0.464 1.560 -0.724) 1.781 8.825 ( 1.076 -0.650 -0.830) 1.506 8.985 ( -0.404 -1.092 0.485) 1.262 9.031 ( -1.832 0.170 -2.068) 2.768 9.218 ( 1.809 0.471 1.850) 2.630 9.300 ( 0.566 -0.924 3.178) 3.357 9.339 ( 0.080 -0.560 -0.614) 0.835 9.491 ( -0.279 -0.138 -0.584) 0.662 9.945 ( 0.201 1.049 0.850) 1.365 9.961 ( -0.414 1.041 -0.921) 1.451 10.057 ( -1.503 0.024 4.239) 4.498 10.117 ( 0.906 0.456 2.521) 2.717 10.193 ( 1.652 -0.979 -0.042) 1.920 10.242 ( -1.337 -0.421 1.423) 1.998 12.326 ( 0.222 0.198 -3.887) 3.899 12.347 ( -0.298 -0.141 -4.229) 4.242 19.724 ( 0.087 0.015 1.895) 1.897 19.913 ( -0.136 -0.101 4.174) 4.177 20.789 ( 0.065 -0.012 -1.705) 1.707 21.127 ( 0.802 -0.262 3.615) 3.712 21.258 ( -0.081 0.229 0.260) 0.356 21.533 ( -0.724 -4.859 5.956) 7.721 21.558 ( -0.964 3.193 10.995) 11.490 21.754 ( 1.519 2.035 10.025) 10.341 22.057 ( 0.019 0.610 -10.301) 10.319 22.225 ( -0.899 -1.005 -21.454) 21.496 22.495 ( 0.549 0.380 0.021) 0.668 22.521 ( -0.277 -0.172 -2.569) 2.589 23.273 ( 0.339 0.128 1.929) 1.962 23.309 ( -0.259 -0.211 2.789) 2.809 ======================= Grid point 91 (27/36) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 6.865 -0.114 4.415) 8.163 0.795 ( -4.063 1.335 11.719) 12.475 0.875 ( 8.283 9.971 -7.908) 15.185 1.084 ( -6.189 -6.213 -4.764) 9.980 1.224 ( 3.656 -6.547 -3.527) 8.287 1.262 ( -1.799 7.565 0.195) 7.778 1.432 ( 0.243 -0.930 2.194) 2.396 1.489 ( -2.342 0.609 -0.698) 2.519 1.629 ( 3.852 -0.081 1.403) 4.100 1.695 ( 5.425 3.376 1.181) 6.498 1.772 ( 1.040 1.530 3.996) 4.403 1.785 ( 3.011 1.197 1.943) 3.778 1.852 ( 2.937 1.712 1.135) 3.584 1.895 ( 1.516 -1.271 4.559) 4.970 1.949 ( 1.830 3.319 2.365) 4.468 2.076 ( 2.998 1.637 -0.417) 3.441 2.102 ( 1.818 2.182 2.970) 4.109 2.140 ( 4.533 1.564 -0.081) 4.795 2.267 ( -0.165 2.560 2.002) 3.254 2.368 ( 0.784 -1.960 -1.021) 2.345 2.454 ( 2.848 -3.618 3.817) 5.981 2.489 ( -0.386 -1.162 2.038) 2.377 2.554 ( -3.244 2.642 2.950) 5.119 2.617 ( -0.123 -2.914 -2.460) 3.815 2.646 ( -0.789 -0.345 -1.933) 2.116 2.686 ( -2.072 -0.712 -0.138) 2.196 2.702 ( -0.944 -0.095 -4.689) 4.784 2.799 ( -2.071 -0.576 3.042) 3.725 2.864 ( -0.945 1.899 -1.463) 2.577 2.919 ( -0.085 -0.559 -4.042) 4.081 2.993 ( 0.595 -0.244 -3.290) 3.353 3.056 ( -1.823 0.126 -3.819) 4.234 3.104 ( -1.012 -2.164 0.921) 2.560 3.146 ( -3.311 -1.416 -0.719) 3.672 3.227 ( 0.928 1.452 -4.187) 4.528 3.420 ( 3.432 1.285 0.357) 3.682 4.309 ( -1.736 -0.689 -0.800) 2.032 4.353 ( -0.780 -1.135 0.370) 1.426 4.367 ( -0.489 0.164 -1.945) 2.012 4.434 ( -0.181 -0.238 -2.496) 2.513 4.453 ( -1.332 -1.348 0.919) 2.106 4.496 ( -1.102 -0.142 0.235) 1.136 4.525 ( 1.329 1.497 -1.013) 2.243 4.615 ( -0.977 -1.020 -2.206) 2.619 4.620 ( -0.840 0.052 -1.164) 1.436 4.658 ( -0.115 -1.491 0.579) 1.604 4.782 ( -5.822 -2.750 1.158) 6.542 4.824 ( -2.142 -0.807 -0.309) 2.309 4.923 ( 1.153 0.668 0.011) 1.332 5.019 ( 1.920 0.318 -0.536) 2.018 5.473 ( -0.823 -0.516 3.796) 3.918 5.598 ( -0.685 0.719 -0.969) 1.388 5.601 ( -1.682 -1.133 -3.210) 3.797 5.688 ( -3.378 -2.026 3.498) 5.268 7.534 ( -0.175 -1.146 -1.578) 1.958 7.590 ( -0.958 -1.394 -0.300) 1.718 7.624 ( -2.122 0.472 -2.134) 3.046 7.643 ( -2.173 -1.244 0.536) 2.561 7.770 ( -1.795 -1.081 -0.417) 2.137 7.923 ( 7.865 4.413 3.928) 9.837 8.827 ( 1.923 -0.391 -0.505) 2.026 8.852 ( 0.538 2.316 -0.621) 2.457 8.981 ( 1.885 -1.977 1.733) 3.235 9.004 ( -2.581 2.577 0.833) 3.741 9.246 ( 1.100 -0.275 0.272) 1.166 9.264 ( -0.688 -3.398 3.764) 5.117 9.349 ( -0.304 1.248 -1.907) 2.299 9.429 ( -4.520 -2.764 -1.222) 5.437 9.972 ( -0.082 1.276 2.138) 2.491 10.007 ( 2.920 3.092 -1.380) 4.471 10.048 ( 1.511 0.059 3.925) 4.206 10.146 ( 1.556 1.024 1.309) 2.276 10.206 ( -1.007 -0.824 2.098) 2.469 10.222 ( 0.975 -0.112 -1.314) 1.640 12.330 ( 0.459 0.290 -3.905) 3.942 12.390 ( 3.576 2.123 -2.902) 5.071 19.719 ( 0.940 0.507 1.741) 2.043 20.092 ( 14.445 8.323 5.621) 17.593 20.828 ( 3.351 1.864 -1.381) 4.076 21.140 ( 1.050 -0.108 3.563) 3.716 21.283 ( 0.629 2.848 0.617) 2.981 21.435 ( -1.938 -8.860 7.968) 12.072 21.537 ( -5.801 4.355 9.622) 12.049 21.759 ( -0.756 -2.136 6.272) 6.669 21.995 ( -4.447 -4.675 -9.402) 11.403 22.133 ( -7.789 -2.323 -20.733) 22.270 22.513 ( 0.402 0.162 -1.403) 1.468 22.524 ( 0.455 0.366 -0.984) 1.145 23.265 ( -0.410 -0.332 1.762) 1.840 23.351 ( 3.295 1.934 2.553) 4.595 ======================= Grid point 92 (28/36) ======================= q-point: (-0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 4.264 0.249 15.891) 16.455 0.728 ( -2.326 -0.512 12.789) 13.009 0.994 ( 2.547 0.274 -9.950) 10.275 1.068 ( 2.191 5.886 -8.926) 10.914 1.260 ( 5.667 -2.271 -1.401) 6.264 1.300 ( -1.318 4.839 0.770) 5.074 1.394 ( -1.630 -5.053 2.450) 5.847 1.405 ( -5.416 -0.152 2.524) 5.977 1.694 ( 2.992 1.494 1.935) 3.863 1.768 ( 0.489 -0.061 0.619) 0.791 1.796 ( -0.148 -0.157 3.556) 3.562 1.899 ( 5.455 2.683 1.564) 6.277 1.917 ( 3.927 2.186 1.539) 4.750 1.988 ( 5.699 5.405 3.766) 8.711 2.052 ( 6.566 2.253 2.089) 7.250 2.118 ( 0.570 0.256 4.709) 4.750 2.168 ( 2.769 0.432 3.496) 4.480 2.251 ( 4.336 2.665 5.740) 7.671 2.313 ( 2.017 3.501 -5.173) 6.564 2.377 ( 0.647 -0.664 3.378) 3.503 2.434 ( -0.373 -0.833 1.120) 1.445 2.485 ( -0.542 -1.879 2.724) 3.353 2.512 ( -2.889 2.053 0.072) 3.545 2.578 ( 1.370 -5.786 -4.431) 7.415 2.635 ( -1.112 0.812 -3.986) 4.217 2.643 ( -2.477 -0.126 -0.975) 2.664 2.679 ( -1.720 -0.752 -7.167) 7.408 2.711 ( -5.772 -2.280 -1.620) 6.414 2.858 ( -1.159 1.119 -2.132) 2.672 2.917 ( 0.789 0.336 -0.823) 1.189 2.982 ( -0.826 -2.922 -3.481) 4.620 3.022 ( -0.355 0.553 -3.586) 3.646 3.055 ( -0.931 -0.991 0.004) 1.360 3.109 ( -2.077 -0.340 2.675) 3.404 3.265 ( 1.321 1.195 -4.256) 4.614 3.499 ( 3.784 1.806 1.822) 4.571 4.269 ( -2.087 -0.023 0.645) 2.184 4.327 ( -2.867 0.192 0.095) 2.875 4.336 ( -2.961 -4.795 0.655) 5.673 4.367 ( -2.012 -1.400 0.589) 2.521 4.447 ( 0.356 0.101 0.345) 0.506 4.488 ( 0.490 0.724 -0.919) 1.269 4.564 ( 2.309 1.766 -1.501) 3.271 4.599 ( -0.420 -0.468 -0.332) 0.711 4.631 ( 1.236 0.071 -2.024) 2.373 4.638 ( -0.001 -2.125 0.219) 2.136 4.656 ( -5.180 -0.391 0.612) 5.230 4.794 ( -0.783 -0.381 -0.209) 0.896 4.947 ( 0.820 0.487 -0.026) 0.954 5.019 ( -1.210 -1.265 -4.466) 4.796 5.459 ( -0.160 -0.289 3.885) 3.899 5.527 ( -3.937 -1.752 0.814) 4.386 5.586 ( -1.346 0.257 -0.756) 1.565 5.606 ( -3.332 -2.750 -0.088) 4.321 7.519 ( -0.160 -0.975 -2.000) 2.231 7.543 ( -2.223 -0.947 -2.524) 3.494 7.610 ( 0.222 0.321 -1.512) 1.562 7.621 ( -0.443 0.193 -0.805) 0.939 7.704 ( -3.345 -2.097 -0.785) 4.025 8.119 ( 8.236 4.708 5.269) 10.852 8.851 ( 1.839 -0.971 0.987) 2.302 8.869 ( -1.041 1.947 1.201) 2.514 8.991 ( -0.902 1.322 2.095) 2.637 9.003 ( 0.860 -1.461 3.358) 3.762 9.221 ( -0.232 -0.581 3.143) 3.205 9.270 ( 1.268 -1.508 -0.417) 2.013 9.320 ( -3.973 -0.185 -1.632) 4.300 9.342 ( -1.334 -1.020 -3.580) 3.955 9.963 ( -0.805 0.021 5.231) 5.292 10.090 ( 2.408 2.696 -0.090) 3.616 10.098 ( 2.893 0.238 1.070) 3.094 10.178 ( -0.574 2.303 -0.702) 2.475 10.191 ( 1.357 -0.904 0.444) 1.689 10.228 ( -0.112 -0.956 -2.963) 3.115 12.347 ( 0.779 0.452 -3.586) 3.697 12.496 ( 5.007 2.917 -0.951) 5.872 19.783 ( 4.112 2.355 2.274) 5.256 20.540 ( 23.830 14.009 4.557) 28.016 20.931 ( 5.344 2.988 -0.165) 6.125 21.162 ( 2.629 -1.960 3.466) 4.772 21.262 ( -5.644 -1.698 3.718) 6.969 21.326 ( -5.169 -1.620 9.070) 10.565 21.497 ( -0.522 3.230 3.689) 4.931 21.696 ( -2.142 -6.168 -4.631) 8.005 21.846 ( -5.888 -5.604 -6.369) 10.327 21.901 ( -14.498 -4.273 -15.223) 21.452 22.507 ( -0.429 -0.523 0.178) 0.699 22.536 ( 0.299 0.372 0.363) 0.600 23.259 ( -0.126 -0.114 1.746) 1.754 23.439 ( 3.837 2.233 1.626) 4.727 ======================= Grid point 94 (29/36) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -2.461 -7.638 8.262) 11.518 0.775 ( -0.228 4.834 10.487) 11.549 1.002 ( -0.023 3.160 -7.481) 8.121 1.070 ( -7.211 0.605 -4.530) 8.537 1.121 ( 6.100 -11.645 -5.644) 14.306 1.338 ( -3.132 4.128 0.888) 5.257 1.394 ( 2.582 -0.511 1.826) 3.203 1.487 ( 0.101 1.563 -0.495) 1.642 1.632 ( -1.392 -3.464 2.910) 4.734 1.731 ( -2.260 -4.996 1.072) 5.587 1.787 ( -1.558 -2.863 3.607) 4.862 1.815 ( -0.429 -3.250 1.121) 3.464 1.865 ( -1.226 -1.074 3.115) 3.516 1.900 ( -2.116 -5.050 1.289) 5.626 1.985 ( -2.661 -2.369 4.275) 5.565 2.040 ( -4.345 -4.786 0.627) 6.494 2.121 ( -0.708 -0.422 5.774) 5.833 2.234 ( 2.472 -4.345 -0.981) 5.094 2.262 ( -4.372 -0.052 -3.131) 5.378 2.367 ( -3.969 -1.889 4.957) 6.625 2.382 ( 2.537 -4.142 -1.482) 5.078 2.485 ( 0.317 -1.203 5.720) 5.854 2.566 ( 0.396 3.718 -2.789) 4.665 2.594 ( 2.098 4.110 4.171) 6.220 2.648 ( 0.372 -0.201 -1.407) 1.469 2.690 ( 0.824 2.161 -2.784) 3.619 2.725 ( 3.196 2.313 -7.850) 8.785 2.778 ( 0.538 3.077 3.627) 4.787 2.872 ( -0.561 -0.205 0.811) 1.007 2.916 ( -0.215 1.742 -5.435) 5.712 2.976 ( -1.506 1.291 -0.113) 1.987 3.034 ( -0.371 2.002 -4.224) 4.689 3.093 ( 4.592 1.108 -4.151) 6.288 3.146 ( 0.855 1.058 1.684) 2.165 3.239 ( -1.212 -1.827 -4.099) 4.648 3.433 ( -2.037 -4.171 1.243) 4.806 4.318 ( 1.031 2.352 -1.284) 2.872 4.340 ( 0.663 1.239 0.117) 1.411 4.373 ( 0.187 1.377 -0.813) 1.610 4.417 ( 2.092 1.495 -0.932) 2.735 4.448 ( 1.022 0.701 0.083) 1.242 4.495 ( 0.276 0.416 -0.270) 0.568 4.544 ( 0.463 0.050 -1.066) 1.163 4.585 ( -1.852 -1.003 -2.523) 3.286 4.618 ( -0.262 1.914 -0.130) 1.936 4.667 ( 2.696 1.270 0.119) 2.983 4.752 ( 2.965 4.598 0.309) 5.480 4.818 ( 1.125 1.919 -0.381) 2.257 4.931 ( -0.618 -1.109 -0.052) 1.271 5.008 ( -1.346 -1.265 -0.453) 1.901 5.479 ( 1.669 0.134 3.631) 3.998 5.552 ( -0.974 2.298 -1.986) 3.190 5.589 ( -0.861 4.266 3.560) 5.623 5.701 ( 4.222 1.102 -2.305) 4.935 7.528 ( 0.676 0.834 -0.851) 1.370 7.568 ( 0.332 1.486 -0.449) 1.587 7.625 ( 0.840 1.644 -2.353) 2.990 7.653 ( 2.479 0.906 -1.659) 3.117 7.743 ( 0.293 2.765 0.308) 2.797 7.972 ( -5.045 -8.666 4.481) 10.983 8.777 ( -2.109 -3.366 0.271) 3.981 8.927 ( -3.484 2.082 2.155) 4.596 8.970 ( 5.644 -0.909 -2.123) 6.099 9.039 ( 0.340 -0.133 0.105) 0.380 9.196 ( -1.957 1.240 4.334) 4.915 9.247 ( 0.339 -1.187 3.346) 3.566 9.352 ( -0.464 1.104 -2.353) 2.640 9.413 ( 3.512 4.205 -1.896) 5.797 9.981 ( 0.019 1.105 2.773) 2.985 10.027 ( -2.931 -3.119 -1.444) 4.518 10.065 ( 0.341 -3.324 2.805) 4.363 10.142 ( -2.120 -0.610 2.201) 3.116 10.208 ( -1.488 -0.071 0.055) 1.491 10.225 ( 2.284 -0.468 -1.087) 2.573 12.333 ( -0.481 -0.699 -3.779) 3.873 12.416 ( -2.371 -4.317 -2.478) 5.514 19.726 ( -1.261 -2.116 1.858) 3.086 20.186 ( -10.215 -18.212 5.638) 21.629 20.862 ( -1.872 -3.205 -0.986) 3.840 21.133 ( -0.944 1.715 6.117) 6.423 21.292 ( -1.910 2.884 3.382) 4.838 21.399 ( 6.185 -4.835 3.945) 8.787 21.619 ( 3.425 7.270 15.943) 17.854 21.657 ( -2.119 4.110 -5.972) 7.553 21.911 ( 2.921 2.597 -7.210) 8.202 22.140 ( 6.063 9.588 -19.737) 22.765 22.503 ( -0.728 0.005 -0.576) 0.928 22.534 ( -0.004 -0.644 -0.837) 1.056 23.260 ( 0.000 0.262 1.978) 1.996 23.374 ( -2.066 -3.755 2.256) 4.844 ======================= Grid point 95 (30/36) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 3.735 2.304 -1.831) 4.755 0.712 ( -10.733 2.058 -2.403) 11.190 0.947 ( -1.697 3.484 2.323) 4.519 1.071 ( 4.248 -8.317 -3.479) 9.966 1.187 ( 7.999 0.020 -2.573) 8.403 1.331 ( -4.134 1.554 -1.039) 4.537 1.347 ( -4.578 -3.321 2.917) 6.364 1.492 ( 4.208 0.699 0.525) 4.298 1.593 ( -4.564 -3.824 0.361) 5.965 1.617 ( 0.008 -2.620 0.223) 2.630 1.765 ( -0.073 0.156 2.495) 2.501 1.796 ( -0.118 -0.550 1.695) 1.786 1.811 ( -2.428 -1.547 0.995) 3.046 1.868 ( 1.354 -3.888 2.616) 4.878 1.925 ( -2.045 1.166 3.147) 3.930 1.972 ( 0.707 -3.021 2.341) 3.887 2.105 ( -2.004 2.626 1.890) 3.805 2.186 ( -4.110 1.872 -2.849) 5.340 2.251 ( 1.314 -0.658 0.124) 1.474 2.309 ( 1.896 -5.154 3.019) 6.267 2.372 ( 1.587 -5.941 0.009) 6.149 2.475 ( -0.411 0.120 8.406) 8.417 2.611 ( 1.320 1.004 -0.222) 1.674 2.633 ( -0.637 0.843 -0.232) 1.082 2.685 ( 1.282 4.539 3.983) 6.173 2.702 ( -2.110 2.764 -3.646) 5.038 2.793 ( -0.047 0.910 1.266) 1.560 2.803 ( 2.112 0.591 -3.938) 4.508 2.857 ( -1.817 2.164 0.647) 2.899 2.919 ( -0.569 1.113 0.338) 1.294 2.968 ( 0.159 0.699 -1.301) 1.485 3.056 ( 0.746 -0.012 -3.478) 3.557 3.155 ( 0.228 0.029 -0.539) 0.585 3.184 ( 1.687 -0.141 -4.066) 4.404 3.208 ( 1.178 -0.089 -4.836) 4.978 3.352 ( -1.675 -4.722 -1.931) 5.369 4.340 ( 0.548 1.960 -1.784) 2.706 4.379 ( 0.644 1.807 -1.009) 2.168 4.396 ( -1.387 1.399 -1.602) 2.539 4.422 ( 0.032 1.112 -1.939) 2.236 4.477 ( 0.256 0.249 -0.462) 0.584 4.493 ( 0.205 -0.381 -0.366) 0.567 4.538 ( -1.980 -0.919 -3.142) 3.826 4.583 ( 3.344 -1.746 -0.432) 3.797 4.646 ( -0.337 3.555 0.222) 3.578 4.713 ( -0.787 3.492 0.980) 3.711 4.836 ( 2.819 0.909 0.447) 2.995 4.866 ( 2.382 1.644 -0.632) 2.962 4.907 ( -0.719 -1.089 -0.197) 1.320 4.951 ( -1.890 -3.469 1.196) 4.128 5.491 ( 0.236 -0.752 1.818) 1.981 5.593 ( 2.010 3.235 0.082) 3.809 5.606 ( -1.490 3.135 2.121) 4.068 5.740 ( 1.194 -2.623 -0.262) 2.894 7.544 ( -0.132 1.168 -0.115) 1.181 7.597 ( 1.261 1.264 0.367) 1.823 7.648 ( 0.359 0.744 -1.955) 2.123 7.719 ( 2.987 1.638 -1.633) 3.778 7.747 ( -1.889 -0.453 2.262) 2.981 7.828 ( -2.619 -4.047 3.222) 5.798 8.726 ( 0.946 -4.397 -0.621) 4.540 8.887 ( -2.096 1.192 -0.504) 2.463 9.018 ( -1.855 1.295 -1.519) 2.725 9.051 ( 1.377 1.561 -2.649) 3.369 9.188 ( -0.110 -0.029 3.043) 3.046 9.268 ( 3.032 0.019 4.143) 5.134 9.335 ( -1.327 -1.737 1.080) 2.438 9.498 ( 1.367 2.864 -0.858) 3.288 9.958 ( -1.377 -0.531 -1.962) 2.455 9.978 ( -1.094 -0.253 0.079) 1.125 10.039 ( 0.401 -3.091 3.287) 4.530 10.137 ( 0.629 2.103 2.352) 3.218 10.175 ( -1.561 -0.635 2.029) 2.638 10.243 ( 0.495 -0.952 0.788) 1.331 12.324 ( 0.021 -0.027 -4.058) 4.058 12.353 ( -1.240 -1.785 -4.126) 4.663 19.720 ( 0.879 1.180 1.945) 2.439 19.912 ( -4.952 -8.879 3.993) 10.923 20.814 ( -1.679 0.224 -1.543) 2.291 21.149 ( -0.980 4.066 5.629) 7.013 21.286 ( -0.856 1.855 1.055) 2.299 21.421 ( 2.958 -7.252 7.412) 10.783 21.659 ( -2.551 7.302 3.027) 8.306 21.753 ( 2.871 3.161 12.335) 13.054 21.958 ( 3.973 -5.930 -9.892) 12.199 22.279 ( 0.863 6.359 -20.919) 21.882 22.489 ( -0.227 -0.332 0.099) 0.414 22.518 ( -0.376 -1.491 -2.342) 2.802 23.267 ( 0.483 0.502 2.293) 2.396 23.313 ( -1.359 -2.030 2.589) 3.560 ======================= Grid point 96 (31/36) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -4.216 1.056 -3.431) 5.537 0.819 ( 10.720 9.993 -5.288) 15.580 0.904 ( -6.216 -0.365 8.525) 10.556 1.044 ( 2.194 -6.916 -7.482) 10.423 1.166 ( -4.563 -5.140 -0.406) 6.885 1.342 ( 4.609 1.814 0.571) 4.985 1.380 ( 2.971 3.277 0.541) 4.457 1.478 ( -2.547 -3.494 0.585) 4.364 1.579 ( 2.929 1.012 0.914) 3.231 1.629 ( 4.068 -0.766 -0.543) 4.174 1.759 ( -0.365 0.520 3.082) 3.147 1.784 ( 0.021 0.219 1.811) 1.824 1.818 ( 2.385 1.189 1.844) 3.241 1.857 ( 1.180 -1.907 2.145) 3.103 1.941 ( 1.920 1.188 3.189) 3.908 1.981 ( 3.289 -2.912 2.027) 4.838 2.113 ( -0.920 2.869 2.312) 3.797 2.166 ( -0.909 4.247 -3.569) 5.622 2.275 ( 0.862 -0.317 0.618) 1.107 2.313 ( 2.880 -2.366 3.440) 5.072 2.339 ( 3.336 -6.145 -0.207) 6.995 2.475 ( -0.068 0.538 7.880) 7.898 2.614 ( -1.095 -1.090 -0.310) 1.576 2.634 ( 0.025 1.519 -0.435) 1.580 2.671 ( -3.876 1.108 0.351) 4.047 2.732 ( -1.690 4.310 1.266) 4.799 2.758 ( -3.253 -0.016 -0.611) 3.310 2.807 ( -0.623 -1.167 -0.828) 1.561 2.872 ( 0.290 1.153 -1.369) 1.814 2.935 ( 0.209 0.558 -1.948) 2.037 2.983 ( 0.909 -0.375 -0.794) 1.264 3.055 ( -0.048 -0.602 -1.810) 1.908 3.146 ( -1.559 0.573 -1.826) 2.468 3.166 ( -2.834 -1.235 -3.979) 5.039 3.210 ( 0.817 -1.204 -4.213) 4.458 3.353 ( 4.539 -0.787 -1.617) 4.882 4.354 ( -1.088 -0.992 -1.961) 2.452 4.360 ( -2.356 1.781 -1.642) 3.379 4.403 ( -0.094 1.756 -1.552) 2.345 4.427 ( -1.479 0.908 -2.219) 2.817 4.466 ( -0.948 -0.261 0.120) 0.990 4.498 ( 0.226 -0.828 -0.715) 1.117 4.521 ( 0.611 1.293 -0.556) 1.534 4.596 ( 1.090 -3.227 -1.937) 3.919 4.656 ( -2.122 1.960 -0.107) 2.891 4.702 ( -3.504 2.394 0.698) 4.301 4.830 ( -2.516 -1.476 1.535) 3.296 4.868 ( -2.847 -0.965 -0.555) 3.056 4.906 ( 1.403 0.099 0.112) 1.411 4.958 ( 4.472 -0.784 0.295) 4.550 5.485 ( -0.376 -0.087 2.409) 2.439 5.591 ( -1.744 0.080 -0.326) 1.776 5.649 ( -0.657 1.628 -1.164) 2.106 5.709 ( -0.511 -1.958 2.563) 3.266 7.544 ( -0.996 0.699 -0.198) 1.233 7.600 ( -1.434 -0.536 0.259) 1.553 7.656 ( -0.426 -0.603 -1.320) 1.513 7.683 ( -3.205 0.985 -0.314) 3.368 7.776 ( 0.276 -0.778 0.309) 0.882 7.825 ( 5.411 0.476 3.487) 6.455 8.727 ( 3.443 -3.100 -0.802) 4.702 8.892 ( 0.893 2.044 -1.515) 2.696 9.005 ( -2.643 2.730 0.920) 3.910 9.052 ( -1.457 0.025 -2.337) 2.754 9.193 ( 1.110 -0.217 1.014) 1.519 9.276 ( -2.039 -3.380 4.434) 5.936 9.332 ( 2.828 0.746 1.260) 3.185 9.495 ( -3.547 0.441 -0.810) 3.665 9.966 ( 2.080 0.539 -2.967) 3.663 9.985 ( 1.157 1.076 -0.168) 1.588 10.021 ( 0.713 -1.523 3.886) 4.235 10.143 ( -0.858 -0.022 3.443) 3.548 10.186 ( 1.931 0.831 0.482) 2.156 10.230 ( -0.725 -0.499 1.797) 2.001 12.325 ( 0.064 -0.161 -4.162) 4.166 12.351 ( 2.084 0.329 -3.997) 4.520 19.721 ( -1.437 -0.215 1.892) 2.386 19.910 ( 10.026 -0.056 4.088) 10.828 20.814 ( 0.670 1.532 -1.581) 2.301 21.159 ( -2.097 2.639 5.190) 6.188 21.316 ( 0.681 4.550 0.989) 4.706 21.366 ( 0.194 -7.761 7.316) 10.668 21.673 ( -3.925 5.811 5.651) 9.006 21.764 ( -2.574 -2.234 9.746) 10.324 21.946 ( 2.212 -6.108 -9.263) 11.313 22.276 ( -6.150 2.649 -20.113) 21.198 22.500 ( 0.745 -0.375 -0.844) 1.187 22.511 ( 1.435 -0.218 -2.229) 2.660 23.270 ( -0.569 -0.333 2.080) 2.182 23.311 ( 2.377 0.303 2.746) 3.644 ======================= Grid point 101 (32/36) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -3.866 -7.732 -6.206) 10.642 0.681 ( 3.866 7.732 -6.206) 10.642 0.903 ( -0.000 -0.000 -1.679) 1.679 1.063 ( -0.000 -0.000 0.249) 0.249 1.197 ( -1.241 -2.481 2.488) 3.726 1.197 ( 1.241 2.481 2.488) 3.726 1.424 ( -0.000 -0.000 0.887) 0.887 1.535 ( -1.154 -2.308 -1.079) 2.797 1.535 ( 1.154 2.308 -1.079) 2.797 1.550 ( 0.000 -0.000 0.141) 0.141 1.768 ( -0.000 -0.000 1.964) 1.964 1.795 ( -0.298 -0.596 2.569) 2.654 1.795 ( 0.298 0.596 2.569) 2.654 1.825 ( 0.000 -0.000 -0.737) 0.737 1.937 ( -0.360 -0.719 3.097) 3.200 1.937 ( 0.360 0.719 3.097) 3.200 2.183 ( -1.870 -3.739 -1.130) 4.330 2.183 ( 1.870 3.739 -1.130) 4.330 2.246 ( -0.581 -1.161 3.821) 4.035 2.246 ( 0.581 1.161 3.821) 4.035 2.284 ( -0.000 -0.000 -4.086) 4.086 2.483 ( -0.000 -0.000 11.131) 11.131 2.626 ( -0.330 -0.660 -0.854) 1.129 2.626 ( 0.330 0.660 -0.854) 1.129 2.728 ( -0.000 -0.000 2.112) 2.112 2.783 ( -0.672 -1.343 1.797) 2.342 2.783 ( 0.672 1.343 1.797) 2.342 2.811 ( -0.000 -0.000 -6.664) 6.664 2.899 ( -1.055 -2.110 2.114) 3.168 2.899 ( 1.055 2.110 2.114) 3.168 2.973 ( -0.000 -0.000 -1.734) 1.734 3.060 ( -0.000 -0.000 -4.378) 4.378 3.158 ( -0.522 -1.044 -1.035) 1.560 3.158 ( 0.522 1.044 -1.035) 1.560 3.261 ( -1.994 -3.988 -5.529) 7.103 3.261 ( 1.994 3.988 -5.529) 7.103 4.372 ( -0.551 -1.103 -2.862) 3.116 4.372 ( 0.551 1.103 -2.862) 3.116 4.407 ( -0.000 -0.000 -1.004) 1.004 4.480 ( -0.297 -0.595 -0.309) 0.733 4.480 ( 0.297 0.595 -0.309) 0.733 4.501 ( -0.000 -0.000 -0.779) 0.779 4.528 ( -0.443 -0.885 -1.908) 2.149 4.528 ( 0.443 0.885 -1.908) 2.149 4.702 ( -0.000 -0.000 -1.492) 1.492 4.764 ( -0.000 -0.000 1.658) 1.658 4.855 ( -1.038 -2.076 2.083) 3.119 4.855 ( 1.038 2.076 2.083) 3.119 4.901 ( -0.633 -1.266 -1.010) 1.739 4.901 ( 0.633 1.266 -1.010) 1.739 5.484 ( -0.000 -0.000 1.164) 1.164 5.651 ( -0.579 -1.158 0.409) 1.358 5.651 ( 0.579 1.158 0.409) 1.358 5.675 ( 0.000 0.000 2.058) 2.058 7.562 ( -0.000 -0.000 0.604) 0.604 7.631 ( -0.913 -1.827 -0.101) 2.045 7.631 ( 0.913 1.827 -0.101) 2.045 7.741 ( -0.000 -0.000 -2.122) 2.122 7.763 ( -0.902 -1.803 2.604) 3.293 7.763 ( 0.902 1.803 2.604) 3.293 8.678 ( -0.000 -0.000 -0.773) 0.773 8.894 ( -0.000 -0.000 -1.399) 1.399 9.049 ( -0.627 -1.254 -2.174) 2.587 9.049 ( 0.627 1.254 -2.174) 2.587 9.238 ( -1.762 -3.524 0.603) 3.986 9.238 ( 1.762 3.524 0.603) 3.986 9.302 ( -0.000 -0.000 8.042) 8.042 9.532 ( -0.000 -0.000 -0.723) 0.723 9.948 ( -0.000 -0.000 -4.524) 4.524 9.991 ( -0.615 -1.230 1.680) 2.171 9.991 ( 0.615 1.230 1.680) 2.171 10.166 ( -0.391 -0.782 2.776) 2.910 10.166 ( 0.391 0.782 2.776) 2.910 10.229 ( -0.000 -0.000 1.767) 1.767 12.329 ( -0.273 -0.546 -4.391) 4.433 12.329 ( 0.273 0.546 -4.391) 4.433 19.776 ( -2.097 -4.194 2.593) 5.358 19.776 ( 2.097 4.194 2.593) 5.358 20.818 ( -0.000 -0.000 -1.670) 1.670 21.259 ( -2.709 -5.419 7.200) 9.410 21.259 ( 2.709 5.419 7.200) 9.410 21.337 ( -0.000 -0.000 0.261) 0.261 21.777 ( -0.000 -0.000 20.696) 20.696 21.815 ( -3.208 -6.416 -7.405) 10.310 21.815 ( 3.208 6.416 -7.405) 10.310 22.356 ( -0.000 -0.000 -23.239) 23.239 22.487 ( -0.143 -0.285 -0.214) 0.384 22.487 ( 0.143 0.285 -0.214) 0.384 23.282 ( -0.468 -0.935 2.545) 2.751 23.282 ( 0.468 0.935 2.545) 2.751 ======================= Grid point 106 (33/36) ======================= q-point: (-0.17 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 4.893 -7.161 6.722) 10.973 0.757 ( -1.496 4.007 13.461) 14.125 0.936 ( -0.072 -6.977 -5.246) 8.730 1.066 ( -1.676 1.510 -6.605) 6.980 1.117 ( 7.146 -0.953 -2.886) 7.765 1.364 ( -5.018 -1.147 -1.357) 5.324 1.392 ( 1.438 2.275 2.835) 3.910 1.466 ( -0.314 0.415 1.071) 1.191 1.650 ( 1.812 -1.990 0.424) 2.724 1.731 ( 3.367 -6.049 0.874) 6.978 1.778 ( 1.049 -2.888 4.943) 5.820 1.822 ( 1.722 -3.334 0.662) 3.810 1.871 ( 1.934 -3.506 1.744) 4.368 1.882 ( 2.269 -0.205 2.678) 3.516 2.010 ( -2.072 -5.416 0.711) 5.842 2.065 ( 4.517 -3.453 1.487) 5.877 2.119 ( -0.074 -1.887 6.075) 6.362 2.199 ( 3.972 -3.735 -1.733) 5.721 2.242 ( -0.385 -2.343 5.272) 5.782 2.364 ( 2.924 -0.165 -5.413) 6.154 2.447 ( 1.867 0.777 1.741) 2.669 2.491 ( -2.825 0.625 2.460) 3.798 2.562 ( -3.672 1.388 4.218) 5.761 2.631 ( 0.612 1.247 -6.565) 6.710 2.648 ( -0.636 1.451 0.069) 1.586 2.676 ( -1.632 2.192 -4.077) 4.908 2.728 ( -3.483 2.548 -3.347) 5.461 2.757 ( -0.357 3.784 2.112) 4.348 2.821 ( 1.732 -1.101 2.208) 3.014 2.924 ( -0.614 0.605 -1.103) 1.400 3.000 ( 3.475 1.761 -3.800) 5.442 3.055 ( -4.238 -1.665 -3.640) 5.830 3.077 ( 0.349 4.973 -3.975) 6.376 3.126 ( -1.385 -0.111 3.426) 3.697 3.226 ( 1.217 -2.080 -3.432) 4.193 3.448 ( 1.461 -3.617 -0.032) 3.901 4.300 ( -0.808 3.496 0.186) 3.593 4.353 ( -1.658 1.464 -0.324) 2.236 4.365 ( 0.462 -0.139 -0.838) 0.967 4.428 ( -0.467 0.806 -2.498) 2.666 4.459 ( -1.486 1.293 0.699) 2.090 4.485 ( -1.182 1.052 -0.245) 1.601 4.531 ( -0.324 -0.675 -0.553) 0.930 4.604 ( 1.528 -1.331 -3.845) 4.347 4.623 ( -1.252 1.136 -0.186) 1.701 4.670 ( 0.064 3.500 -0.132) 3.503 4.744 ( -4.714 3.999 1.230) 6.303 4.813 ( -0.924 1.606 -0.058) 1.854 4.931 ( 0.637 -1.095 0.006) 1.267 5.021 ( 1.480 -0.897 -1.778) 2.481 5.480 ( -1.486 -0.159 3.880) 4.158 5.540 ( 0.928 2.203 -1.426) 2.784 5.586 ( 0.755 4.253 3.669) 5.667 5.698 ( -3.961 0.970 -1.717) 4.425 7.552 ( -1.123 1.165 -2.499) 2.977 7.574 ( -0.757 3.158 -1.072) 3.420 7.608 ( -0.574 0.361 -0.987) 1.198 7.638 ( -1.635 0.426 -0.745) 1.847 7.748 ( -0.567 2.720 0.047) 2.779 7.974 ( 4.951 -8.545 4.269) 10.759 8.778 ( 2.579 -3.244 0.195) 4.149 8.921 ( 3.958 2.189 2.044) 4.963 8.945 ( -4.627 -1.445 0.788) 4.911 9.052 ( -2.504 -1.073 -1.244) 2.995 9.216 ( 1.235 1.197 2.920) 3.388 9.286 ( 2.227 1.423 2.558) 3.678 9.328 ( -2.099 0.920 -2.869) 3.672 9.414 ( -3.210 4.152 -2.143) 5.669 9.960 ( 0.339 -0.116 4.038) 4.054 10.010 ( 3.007 -3.960 -0.210) 4.976 10.063 ( 1.269 -3.538 2.753) 4.659 10.154 ( 0.875 0.562 2.593) 2.794 10.196 ( -0.078 -0.234 -0.254) 0.354 10.246 ( -0.924 -0.267 -2.064) 2.277 12.332 ( 0.514 -0.738 -3.744) 3.850 12.415 ( 2.376 -4.356 -2.408) 5.516 19.727 ( 1.244 -2.088 1.799) 3.024 20.185 ( 10.220 -18.061 5.691) 21.519 20.862 ( 1.959 -3.159 -1.025) 3.856 21.160 ( 0.721 1.086 4.489) 4.675 21.316 ( -5.847 -0.891 2.757) 6.525 21.367 ( 5.007 2.974 3.991) 7.060 21.543 ( -8.069 2.523 9.912) 13.028 21.731 ( 3.754 5.313 2.277) 6.892 21.903 ( -1.149 2.609 -6.887) 7.454 22.130 ( -7.941 9.521 -19.667) 23.249 22.510 ( 0.587 -0.047 -1.469) 1.583 22.528 ( 0.048 -0.659 -0.222) 0.697 23.262 ( -0.044 0.339 1.832) 1.863 23.374 ( 2.015 -3.755 2.243) 4.816 ======================= Grid point 113 (34/36) ======================= q-point: (-0.33 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -0.715 0.270 -2.653) 2.761 0.738 ( 11.444 -2.719 1.043) 11.809 0.854 ( -3.266 -1.307 10.147) 10.740 1.057 ( -4.008 -1.424 -5.882) 7.259 1.202 ( -4.804 4.452 -4.085) 7.719 1.367 ( 2.653 1.314 -1.608) 3.369 1.395 ( 4.361 -3.901 0.282) 5.857 1.459 ( -5.609 -1.104 1.838) 6.005 1.580 ( 3.934 -5.555 0.997) 6.880 1.598 ( 1.055 -3.729 1.773) 4.262 1.752 ( -0.078 0.273 4.432) 4.441 1.777 ( 1.602 -1.130 3.019) 3.600 1.818 ( 0.836 -1.043 0.480) 1.420 1.871 ( -0.585 -0.877 -0.831) 1.342 1.969 ( 2.374 -0.978 2.357) 3.486 2.013 ( -0.515 -1.969 0.192) 2.045 2.098 ( 2.862 0.918 3.099) 4.318 2.124 ( 0.757 0.032 -0.048) 0.759 2.234 ( -0.814 -2.151 4.187) 4.777 2.333 ( -0.516 -0.313 -3.165) 3.222 2.424 ( -0.738 -2.783 -0.942) 3.029 2.541 ( -0.585 2.430 5.466) 6.011 2.588 ( 2.270 0.953 0.593) 2.532 2.634 ( -1.138 -0.404 -4.480) 4.640 2.684 ( 0.307 1.340 -4.614) 4.815 2.731 ( -1.378 4.751 2.410) 5.502 2.775 ( 0.968 1.952 -2.761) 3.517 2.790 ( -0.204 -1.216 4.342) 4.514 2.821 ( -2.781 2.355 4.436) 5.740 2.925 ( 2.967 -0.129 -1.418) 3.291 2.954 ( 0.367 0.958 -0.270) 1.061 3.064 ( -0.478 -2.216 -0.819) 2.410 3.119 ( -0.979 -0.162 -0.662) 1.193 3.172 ( -1.772 -0.288 -4.316) 4.674 3.212 ( -1.405 1.430 -4.708) 5.118 3.377 ( 1.784 -4.160 -3.117) 5.496 4.348 ( -0.375 3.584 -0.840) 3.700 4.361 ( -0.460 0.285 -2.429) 2.489 4.401 ( 0.650 3.032 -0.971) 3.249 4.422 ( -0.033 -0.061 -1.857) 1.858 4.475 ( -0.226 0.357 -0.596) 0.730 4.492 ( 0.023 -0.354 -0.049) 0.358 4.550 ( 2.707 -1.515 -3.547) 4.712 4.582 ( -3.819 -1.802 -0.602) 4.266 4.649 ( 0.405 1.953 0.530) 2.064 4.708 ( 0.728 4.914 0.123) 4.970 4.850 ( -0.897 1.739 0.058) 1.958 4.861 ( -5.144 0.929 -0.096) 5.228 4.909 ( 0.500 -0.525 -0.040) 0.726 4.952 ( 3.102 -3.726 0.393) 4.864 5.485 ( -0.321 -1.265 2.231) 2.585 5.581 ( -1.963 3.271 0.988) 3.940 5.607 ( 1.407 2.752 2.419) 3.924 5.737 ( -1.437 -2.444 0.003) 2.835 7.569 ( 0.618 1.929 -2.119) 2.931 7.612 ( -0.276 1.522 -0.295) 1.575 7.634 ( -0.912 0.987 0.073) 1.346 7.687 ( -3.032 0.547 -1.227) 3.316 7.763 ( 0.792 0.061 1.739) 1.911 7.829 ( 2.929 -4.319 3.137) 6.089 8.724 ( -0.693 -3.836 -0.596) 3.943 8.869 ( 1.631 -0.002 0.687) 1.770 9.016 ( -1.623 2.041 0.571) 2.669 9.050 ( 1.890 -0.527 -2.970) 3.560 9.207 ( 0.760 1.485 0.163) 1.677 9.296 ( -2.065 0.072 2.049) 2.910 9.352 ( 0.481 0.449 0.189) 0.685 9.496 ( -1.378 2.808 -0.947) 3.268 9.934 ( 0.764 -1.541 1.203) 2.099 9.952 ( 0.976 -1.222 1.257) 2.006 10.014 ( -0.549 -3.629 3.516) 5.083 10.150 ( 1.201 2.012 3.673) 4.357 10.199 ( -0.538 0.189 -0.875) 1.044 10.246 ( 0.331 -0.843 0.718) 1.156 12.322 ( -0.010 -0.093 -3.964) 3.965 12.352 ( 1.206 -1.835 -4.025) 4.585 19.721 ( -0.862 1.212 1.859) 2.381 19.912 ( 4.927 -8.801 3.916) 10.819 20.815 ( 1.639 0.205 -1.622) 2.314 21.172 ( 1.567 4.217 4.432) 6.315 21.307 ( 3.827 2.010 1.408) 4.546 21.398 ( -6.286 -4.850 5.444) 9.627 21.695 ( 0.852 3.156 -3.024) 4.453 21.701 ( -0.656 4.658 18.656) 19.240 21.939 ( -4.483 -5.699 -6.943) 10.039 22.288 ( -1.185 6.112 -20.533) 21.456 22.493 ( 0.621 -0.583 -0.395) 0.938 22.515 ( 0.107 -1.439 -2.201) 2.632 23.269 ( -0.404 0.559 2.116) 2.225 23.315 ( 1.310 -1.970 2.447) 3.404 ======================= Grid point 114 (35/36) ======================= q-point: (-0.17 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 2.006 2.370 -0.950) 3.247 0.680 ( -2.908 -11.544 -1.219) 11.967 0.860 ( -0.778 2.320 8.942) 9.271 1.087 ( 7.226 -0.273 -4.167) 8.346 1.218 ( -1.669 8.563 -4.324) 9.737 1.318 ( -3.696 -3.725 -0.195) 5.251 1.405 ( 0.197 -3.772 -1.457) 4.048 1.471 ( 3.529 4.590 1.976) 6.118 1.571 ( 3.308 -7.355 2.637) 8.485 1.610 ( 3.225 -2.963 0.312) 4.391 1.749 ( -0.272 0.201 4.775) 4.787 1.773 ( -0.560 -1.524 3.314) 3.691 1.820 ( 0.744 -1.415 0.334) 1.633 1.881 ( 2.387 -0.590 -0.805) 2.587 1.949 ( -3.201 -0.636 2.561) 4.149 2.010 ( 2.464 -1.033 -0.307) 2.690 2.083 ( -1.444 -0.966 2.314) 2.893 2.146 ( -1.499 -2.112 0.529) 2.644 2.223 ( 2.291 0.314 3.318) 4.045 2.357 ( 2.125 -1.155 -1.883) 3.065 2.426 ( 3.711 -1.067 -1.744) 4.237 2.538 ( -2.312 2.876 3.522) 5.101 2.565 ( -3.299 -0.644 4.330) 5.482 2.644 ( 0.364 -0.041 -3.759) 3.777 2.678 ( -0.567 1.155 -3.406) 3.641 2.737 ( -3.839 2.982 -0.501) 4.887 2.758 ( -4.177 0.374 1.200) 4.362 2.795 ( 1.762 0.678 1.343) 2.316 2.825 ( 0.931 1.424 2.762) 3.244 2.943 ( -1.065 -0.241 -2.032) 2.307 2.970 ( 0.949 -3.631 -0.391) 3.774 3.050 ( 1.542 0.753 -1.192) 2.090 3.112 ( -0.100 0.600 0.708) 0.934 3.180 ( 1.797 1.300 -4.427) 4.951 3.208 ( -1.112 2.246 -4.420) 5.081 3.372 ( 2.228 -3.403 -2.980) 5.042 4.346 ( -1.608 1.194 -1.747) 2.657 4.377 ( -0.756 1.606 -1.623) 2.405 4.399 ( -1.147 -0.479 -1.844) 2.224 4.423 ( -1.945 0.979 -2.046) 2.988 4.474 ( -0.449 0.366 -0.030) 0.580 4.496 ( 0.896 0.090 -0.350) 0.966 4.510 ( -0.825 -0.647 -0.612) 1.214 4.602 ( 3.186 0.207 -2.452) 4.025 4.644 ( -2.072 0.896 0.289) 2.275 4.722 ( -4.621 0.953 0.282) 4.726 4.832 ( 0.850 4.931 0.990) 5.101 4.850 ( -1.060 1.618 0.166) 1.941 4.909 ( 0.280 -0.854 -0.216) 0.924 4.972 ( 2.816 -3.834 -0.428) 4.776 5.479 ( 0.400 0.132 2.647) 2.680 5.586 ( -0.607 2.026 0.662) 2.217 5.635 ( -1.691 -0.783 -0.481) 1.925 5.712 ( 1.307 1.628 2.499) 3.256 7.570 ( -2.056 0.407 -2.199) 3.038 7.618 ( -1.206 0.595 -0.820) 1.575 7.624 ( -0.028 1.447 -0.106) 1.451 7.682 ( -0.405 3.645 1.061) 3.818 7.769 ( 0.743 -1.258 0.303) 1.492 7.830 ( 2.198 -4.538 3.127) 5.933 8.729 ( 4.132 -1.586 -0.800) 4.498 8.877 ( -0.101 -2.147 0.595) 2.230 8.999 ( -0.946 2.893 -0.121) 3.046 9.037 ( -3.557 -0.258 -1.067) 3.722 9.220 ( 0.711 -0.765 0.135) 1.053 9.316 ( 2.494 0.978 -0.543) 2.733 9.334 ( -2.504 0.291 1.707) 3.045 9.495 ( -1.960 2.739 -0.698) 3.439 9.942 ( 2.054 -1.815 -1.217) 2.999 9.948 ( 0.120 -1.444 2.915) 3.255 10.012 ( 2.963 -1.124 4.496) 5.500 10.152 ( -1.942 -0.346 1.662) 2.579 10.208 ( 1.213 0.602 0.896) 1.624 10.233 ( -1.032 -0.343 0.657) 1.270 12.324 ( 0.236 -0.013 -4.040) 4.047 12.349 ( 0.800 -1.965 -3.925) 4.462 19.722 ( -0.570 1.348 1.802) 2.322 19.911 ( 5.050 -8.625 4.036) 10.778 20.815 ( -0.957 -1.351 -1.637) 2.329 21.174 ( -4.080 0.509 4.240) 5.906 21.291 ( -3.187 -0.654 0.424) 3.281 21.419 ( 7.425 1.055 6.601) 9.991 21.620 ( -6.732 4.572 7.511) 11.074 21.778 ( -1.024 -0.950 10.554) 10.646 21.940 ( 8.418 0.938 -9.428) 12.674 22.276 ( -6.104 4.895 -20.300) 21.756 22.497 ( 0.475 -0.993 -0.183) 1.116 22.512 ( 1.096 -0.714 -2.622) 2.930 23.272 ( -0.079 0.638 1.861) 1.969 23.312 ( 0.850 -2.125 2.686) 3.529 ======================= Grid point 119 (36/36) ======================= q-point: (-0.33 -0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.86e-04 2.86e-04 2.86e-04 2.86e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -2.883 -5.766 -0.162) 6.449 0.607 ( 2.883 5.766 -0.162) 6.449 0.846 ( 0.000 0.000 3.504) 3.504 1.082 ( 0.000 0.000 -1.159) 1.159 1.277 ( -1.033 -2.067 -4.489) 5.049 1.277 ( 1.033 2.067 -4.489) 5.049 1.413 ( 0.000 0.000 0.462) 0.462 1.475 ( -1.276 -2.553 4.614) 5.426 1.475 ( 1.276 2.553 4.614) 5.426 1.548 ( 0.000 0.000 0.311) 0.311 1.766 ( -0.234 -0.467 4.229) 4.261 1.766 ( 0.234 0.467 4.229) 4.261 1.804 ( 0.000 0.000 -0.496) 0.496 1.859 ( -0.000 0.000 -3.176) 3.176 1.976 ( -0.534 -1.068 0.493) 1.292 1.976 ( 0.534 1.068 0.493) 1.292 2.124 ( -0.788 -1.576 2.261) 2.867 2.124 ( 0.788 1.576 2.261) 2.867 2.202 ( 0.000 0.000 4.248) 4.248 2.356 ( -1.213 -2.427 -3.833) 4.696 2.356 ( 1.213 2.427 -3.833) 4.696 2.582 ( 0.000 0.000 6.971) 6.971 2.611 ( -0.934 -1.868 -0.400) 2.126 2.611 ( 0.934 1.868 -0.400) 2.126 2.705 ( 0.000 0.000 -8.631) 8.631 2.772 ( -0.279 -0.557 3.047) 3.110 2.772 ( 0.279 0.557 3.047) 3.110 2.813 ( 0.000 0.000 2.671) 2.671 2.886 ( -1.972 -3.943 3.811) 5.827 2.886 ( 1.972 3.943 3.811) 5.827 2.954 ( 0.000 0.000 -3.754) 3.754 3.034 ( -0.000 0.000 -1.081) 1.081 3.140 ( -0.947 -1.893 -1.428) 2.554 3.140 ( 0.947 1.893 -1.428) 2.554 3.285 ( -2.127 -4.255 -5.941) 7.611 3.285 ( 2.127 4.255 -5.941) 7.611 4.374 ( -0.501 -1.001 -3.162) 3.354 4.374 ( 0.501 1.001 -3.162) 3.354 4.409 ( 0.000 0.000 -0.920) 0.920 4.482 ( -0.185 -0.369 -0.033) 0.414 4.482 ( 0.185 0.369 -0.033) 0.414 4.507 ( -0.000 0.000 -1.571) 1.571 4.522 ( -0.731 -1.462 -1.786) 2.421 4.522 ( 0.731 1.462 -1.786) 2.421 4.674 ( 0.000 0.000 1.184) 1.184 4.792 ( 0.000 0.000 -1.124) 1.124 4.861 ( -0.665 -1.330 1.445) 2.073 4.861 ( 0.665 1.330 1.445) 2.073 4.899 ( -0.088 -0.176 -0.833) 0.856 4.899 ( 0.088 0.176 -0.833) 0.856 5.472 ( 0.000 0.000 2.165) 2.165 5.637 ( -0.581 -1.163 1.711) 2.149 5.637 ( 0.581 1.163 1.711) 2.149 5.688 ( -0.000 -0.000 0.946) 0.946 7.592 ( 0.000 0.000 -1.635) 1.635 7.636 ( -0.371 -0.743 -0.536) 0.988 7.636 ( 0.371 0.743 -0.536) 0.988 7.709 ( 0.000 0.000 0.283) 0.283 7.765 ( -0.848 -1.696 2.358) 3.026 7.765 ( 0.848 1.696 2.358) 3.026 8.684 ( 0.000 0.000 -1.259) 1.259 8.863 ( 0.000 0.000 1.687) 1.687 9.042 ( -0.596 -1.192 -1.528) 2.027 9.042 ( 0.596 1.192 -1.528) 2.027 9.260 ( -1.549 -3.098 -1.250) 3.682 9.260 ( 1.549 3.098 -1.250) 3.682 9.358 ( 0.000 0.000 3.559) 3.559 9.529 ( 0.000 0.000 -0.855) 0.855 9.915 ( 0.000 0.000 -1.718) 1.718 9.956 ( -0.808 -1.617 4.039) 4.426 9.956 ( 0.808 1.617 4.039) 4.426 10.186 ( -0.675 -1.350 1.672) 2.253 10.186 ( 0.675 1.350 1.672) 2.253 10.238 ( -0.000 0.000 0.802) 0.802 12.327 ( -0.284 -0.568 -4.247) 4.294 12.327 ( 0.284 0.568 -4.247) 4.294 19.777 ( -2.091 -4.183 2.478) 5.293 19.777 ( 2.091 4.183 2.478) 5.293 20.818 ( 0.000 0.000 -1.725) 1.725 21.278 ( -2.583 -5.165 6.052) 8.365 21.278 ( 2.583 5.165 6.052) 8.365 21.343 ( 0.000 0.000 -0.316) 0.316 21.762 ( 0.000 -0.000 21.334) 21.334 21.794 ( -3.066 -6.133 -6.153) 9.212 21.794 ( 3.066 6.133 -6.153) 9.212 22.365 ( 0.000 0.000 -23.226) 23.226 22.486 ( -0.097 -0.194 -0.082) 0.232 22.486 ( 0.097 0.194 -0.082) 0.232 23.284 ( -0.452 -0.903 2.329) 2.539 23.284 ( 0.452 0.903 2.329) 2.539 =================== 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 3/16200 10.0 24.699 24.699 48.476 -0.000 0.000 0.000 3/16200 20.0 7.908 7.908 13.923 -0.000 0.000 0.000 3/16200 30.0 4.342 4.342 7.394 -0.000 0.000 0.000 3/16200 40.0 2.922 2.922 4.922 -0.000 0.000 0.000 3/16200 50.0 2.180 2.180 3.657 -0.000 0.000 0.000 3/16200 60.0 1.732 1.732 2.900 -0.000 0.000 0.000 3/16200 70.0 1.436 1.436 2.401 -0.000 0.000 0.000 3/16200 80.0 1.227 1.227 2.049 -0.000 0.000 0.000 3/16200 90.0 1.072 1.072 1.789 -0.000 0.000 0.000 3/16200 100.0 0.953 0.953 1.589 -0.000 0.000 0.000 3/16200 110.0 0.858 0.858 1.431 -0.000 0.000 0.000 3/16200 120.0 0.781 0.781 1.303 -0.000 0.000 0.000 3/16200 130.0 0.717 0.717 1.198 -0.000 0.000 0.000 3/16200 140.0 0.664 0.664 1.111 -0.000 0.000 0.000 3/16200 150.0 0.618 0.618 1.036 -0.000 0.000 0.000 3/16200 160.0 0.579 0.579 0.973 -0.000 0.000 0.000 3/16200 170.0 0.545 0.545 0.918 -0.000 0.000 0.000 3/16200 180.0 0.515 0.515 0.870 -0.000 0.000 0.000 3/16200 190.0 0.488 0.488 0.828 -0.000 0.000 0.000 3/16200 200.0 0.465 0.465 0.790 -0.000 0.000 0.000 3/16200 210.0 0.443 0.443 0.757 -0.000 0.000 0.000 3/16200 220.0 0.424 0.424 0.727 -0.000 0.000 0.000 3/16200 230.0 0.406 0.406 0.700 -0.000 0.000 0.000 3/16200 240.0 0.390 0.390 0.675 -0.000 0.000 0.000 3/16200 250.0 0.376 0.376 0.652 -0.000 0.000 0.000 3/16200 260.0 0.362 0.362 0.631 -0.000 0.000 0.000 3/16200 270.0 0.350 0.350 0.612 -0.000 0.000 0.000 3/16200 280.0 0.338 0.338 0.593 -0.000 0.000 0.000 3/16200 290.0 0.327 0.327 0.577 -0.000 0.000 0.000 3/16200 300.0 0.317 0.317 0.561 -0.000 0.000 0.000 3/16200 310.0 0.308 0.308 0.546 -0.000 0.000 0.000 3/16200 320.0 0.299 0.299 0.532 -0.000 0.000 0.000 3/16200 330.0 0.290 0.290 0.519 -0.000 0.000 0.000 3/16200 340.0 0.283 0.283 0.506 -0.000 0.000 0.000 3/16200 350.0 0.275 0.275 0.494 -0.000 0.000 0.000 3/16200 360.0 0.268 0.268 0.483 -0.000 0.000 0.000 3/16200 370.0 0.261 0.261 0.472 -0.000 0.000 0.000 3/16200 380.0 0.255 0.255 0.462 -0.000 0.000 0.000 3/16200 390.0 0.249 0.249 0.452 -0.000 0.000 0.000 3/16200 400.0 0.243 0.243 0.443 -0.000 0.000 0.000 3/16200 410.0 0.238 0.238 0.434 -0.000 0.000 0.000 3/16200 420.0 0.232 0.232 0.425 -0.000 0.000 0.000 3/16200 430.0 0.227 0.227 0.417 -0.000 0.000 0.000 3/16200 440.0 0.222 0.222 0.409 -0.000 0.000 0.000 3/16200 450.0 0.218 0.218 0.401 -0.000 0.000 0.000 3/16200 460.0 0.213 0.213 0.393 -0.000 0.000 0.000 3/16200 470.0 0.209 0.209 0.386 -0.000 0.000 0.000 3/16200 480.0 0.205 0.205 0.379 -0.000 0.000 0.000 3/16200 490.0 0.201 0.201 0.373 -0.000 0.000 0.000 3/16200 500.0 0.197 0.197 0.366 -0.000 0.000 0.000 3/16200 510.0 0.194 0.194 0.360 -0.000 0.000 0.000 3/16200 520.0 0.190 0.190 0.354 -0.000 0.000 0.000 3/16200 530.0 0.187 0.187 0.348 -0.000 0.000 0.000 3/16200 540.0 0.184 0.184 0.343 -0.000 0.000 0.000 3/16200 550.0 0.180 0.180 0.337 -0.000 0.000 0.000 3/16200 560.0 0.177 0.177 0.332 -0.000 0.000 0.000 3/16200 570.0 0.174 0.174 0.327 -0.000 0.000 0.000 3/16200 580.0 0.172 0.172 0.322 -0.000 0.000 0.000 3/16200 590.0 0.169 0.169 0.317 -0.000 0.000 0.000 3/16200 600.0 0.166 0.166 0.312 -0.000 0.000 0.000 3/16200 610.0 0.163 0.163 0.308 -0.000 0.000 0.000 3/16200 620.0 0.161 0.161 0.303 -0.000 0.000 0.000 3/16200 630.0 0.159 0.159 0.299 -0.000 0.000 0.000 3/16200 640.0 0.156 0.156 0.295 -0.000 0.000 0.000 3/16200 650.0 0.154 0.154 0.291 -0.000 0.000 0.000 3/16200 660.0 0.152 0.152 0.287 -0.000 0.000 0.000 3/16200 670.0 0.149 0.149 0.283 -0.000 0.000 0.000 3/16200 680.0 0.147 0.147 0.279 -0.000 0.000 0.000 3/16200 690.0 0.145 0.145 0.275 -0.000 0.000 0.000 3/16200 700.0 0.143 0.143 0.272 -0.000 0.000 0.000 3/16200 710.0 0.141 0.141 0.268 -0.000 0.000 0.000 3/16200 720.0 0.139 0.139 0.265 -0.000 0.000 0.000 3/16200 730.0 0.138 0.138 0.261 -0.000 0.000 0.000 3/16200 740.0 0.136 0.136 0.258 -0.000 0.000 0.000 3/16200 750.0 0.134 0.134 0.255 -0.000 0.000 0.000 3/16200 760.0 0.132 0.132 0.252 -0.000 0.000 0.000 3/16200 770.0 0.131 0.131 0.249 -0.000 0.000 0.000 3/16200 780.0 0.129 0.129 0.246 -0.000 0.000 0.000 3/16200 790.0 0.128 0.128 0.243 -0.000 0.000 0.000 3/16200 800.0 0.126 0.126 0.240 -0.000 0.000 0.000 3/16200 810.0 0.124 0.124 0.238 -0.000 0.000 0.000 3/16200 820.0 0.123 0.123 0.235 -0.000 0.000 0.000 3/16200 830.0 0.122 0.122 0.232 -0.000 0.000 0.000 3/16200 840.0 0.120 0.120 0.230 -0.000 0.000 0.000 3/16200 850.0 0.119 0.119 0.227 -0.000 0.000 0.000 3/16200 860.0 0.117 0.117 0.225 -0.000 0.000 0.000 3/16200 870.0 0.116 0.116 0.222 -0.000 0.000 0.000 3/16200 880.0 0.115 0.115 0.220 -0.000 0.000 0.000 3/16200 890.0 0.114 0.114 0.218 -0.000 0.000 0.000 3/16200 900.0 0.112 0.112 0.215 -0.000 0.000 0.000 3/16200 910.0 0.111 0.111 0.213 -0.000 0.000 0.000 3/16200 920.0 0.110 0.110 0.211 -0.000 0.000 0.000 3/16200 930.0 0.109 0.109 0.209 -0.000 0.000 0.000 3/16200 940.0 0.108 0.108 0.207 -0.000 0.000 0.000 3/16200 950.0 0.107 0.107 0.205 -0.000 0.000 0.000 3/16200 960.0 0.106 0.106 0.203 -0.000 0.000 0.000 3/16200 970.0 0.104 0.104 0.201 -0.000 0.000 0.000 3/16200 980.0 0.103 0.103 0.199 -0.000 0.000 0.000 3/16200 990.0 0.102 0.102 0.197 -0.000 0.000 0.000 3/16200 1000.0 0.101 0.101 0.195 -0.000 0.000 0.000 3/16200 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:13:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|