----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:23:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.347386659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.347386659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.347386659999998 Atomic positions (fractional): *1 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 *2 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 3 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 4 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 5 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 6 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 7 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 8 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 *9 As 0.60822445064007 0.85080898857468 0.11091287318958 74.922 10 As 0.64919101142532 0.10822445064007 0.38908712681042 74.922 11 As 0.89177554935993 0.61091287318958 0.64919101142532 74.922 12 As 0.10822445064007 0.61091287318958 0.35080898857468 74.922 13 As 0.61091287318958 0.64919101142532 0.89177554935993 74.922 14 As 0.38908712681042 0.35080898857468 0.89177554935993 74.922 15 As 0.85080898857468 0.88908712681042 0.39177554935993 74.922 16 As 0.85080898857468 0.11091287318958 0.60822445064007 74.922 17 As 0.14919101142532 0.88908712681042 0.60822445064007 74.922 *18 As 0.39340584382235 0.39340584382235 0.39340584382235 74.922 19 As 0.60822445064007 0.14919101142532 0.88908712681042 74.922 20 As 0.64919101142532 0.89177554935993 0.61091287318958 74.922 21 As 0.88908712681042 0.39177554935993 0.85080898857468 74.922 22 As 0.39177554935993 0.85080898857468 0.88908712681042 74.922 23 As 0.88908712681042 0.60822445064007 0.14919101142532 74.922 24 As 0.11091287318958 0.39177554935993 0.14919101142532 74.922 25 As 0.39177554935993 0.14919101142532 0.11091287318958 74.922 26 As 0.38908712681042 0.64919101142532 0.10822445064007 74.922 27 As 0.61091287318958 0.35080898857468 0.10822445064007 74.922 28 As 0.89177554935993 0.38908712681042 0.35080898857468 74.922 29 As 0.10822445064007 0.38908712681042 0.64919101142532 74.922 30 As 0.35080898857468 0.10822445064007 0.61091287318958 74.922 31 As 0.35080898857468 0.89177554935993 0.38908712681042 74.922 32 As 0.14919101142532 0.11091287318958 0.39177554935993 74.922 33 As 0.10659415617765 0.89340584382235 0.10659415617765 74.922 34 As 0.10659415617765 0.10659415617765 0.89340584382235 74.922 35 As 0.89340584382235 0.10659415617765 0.10659415617765 74.922 36 As 0.60659415617765 0.60659415617765 0.39340584382235 74.922 37 As 0.39340584382235 0.60659415617765 0.60659415617765 74.922 38 As 0.60659415617765 0.39340584382235 0.60659415617765 74.922 39 As 0.89340584382235 0.89340584382235 0.89340584382235 74.922 40 As 0.11091287318958 0.60822445064007 0.85080898857468 74.922 *41 Ba 0.14459145479755 0.14459145479755 0.14459145479755 137.327 42 Ba 0.35540854520245 0.64459145479755 0.35540854520245 137.327 43 Ba 0.64459145479755 0.35540854520245 0.35540854520245 137.327 44 Ba 0.35540854520245 0.35540854520245 0.64459145479755 137.327 45 Ba 0.14459145479755 0.85540854520245 0.85540854520245 137.327 46 Ba 0.85540854520245 0.85540854520245 0.14459145479755 137.327 47 Ba 0.85540854520245 0.14459145479755 0.85540854520245 137.327 48 Ba 0.64459145479755 0.64459145479755 0.64459145479755 137.327 *49 Ba 0.90438818490991 0.86470709021853 0.64431971068134 137.327 50 Ba 0.90438818490991 0.13529290978146 0.35568028931866 137.327 51 Ba 0.86470709021853 0.64431971068134 0.90438818490991 137.327 52 Ba 0.13529290978146 0.64431971068134 0.09561181509009 137.327 53 Ba 0.64431971068134 0.90438818490991 0.86470709021853 137.327 54 Ba 0.35568028931866 0.09561181509009 0.86470709021853 137.327 55 Ba 0.59561181509009 0.85568028931866 0.36470709021853 137.327 56 Ba 0.59561181509009 0.14431971068134 0.63529290978147 137.327 57 Ba 0.40438818490991 0.85568028931866 0.63529290978147 137.327 58 Ba 0.14431971068134 0.63529290978147 0.59561181509009 137.327 59 Ba 0.63529290978147 0.40438818490991 0.85568028931866 137.327 60 Ba 0.63529290978147 0.59561181509009 0.14431971068134 137.327 61 Ba 0.85568028931866 0.36470709021853 0.59561181509009 137.327 62 Ba 0.36470709021853 0.59561181509009 0.85568028931866 137.327 63 Ba 0.85568028931866 0.63529290978147 0.40438818490991 137.327 64 Ba 0.14431971068134 0.36470709021853 0.40438818490991 137.327 65 Ba 0.36470709021853 0.40438818490991 0.14431971068134 137.327 66 Ba 0.35568028931866 0.90438818490991 0.13529290978146 137.327 67 Ba 0.64431971068134 0.09561181509009 0.13529290978146 137.327 68 Ba 0.86470709021853 0.35568028931866 0.09561181509009 137.327 69 Ba 0.13529290978146 0.35568028931866 0.90438818490991 137.327 70 Ba 0.09561181509009 0.13529290978146 0.64431971068134 137.327 71 Ba 0.09561181509009 0.86470709021853 0.35568028931866 137.327 72 Ba 0.40438818490991 0.14431971068134 0.36470709021853 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.347386659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.347386659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.347386659999998 Atomic positions (fractional): *1 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 1 *2 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 2 3 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 3 4 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 4 5 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 5 6 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 6 7 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 7 8 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 8 *9 As 0.60822445064007 0.85080898857468 0.11091287318958 74.922 > 9 10 As 0.64919101142532 0.10822445064007 0.38908712681042 74.922 > 10 11 As 0.89177554935993 0.61091287318958 0.64919101142532 74.922 > 11 12 As 0.10822445064007 0.61091287318958 0.35080898857468 74.922 > 12 13 As 0.61091287318958 0.64919101142532 0.89177554935993 74.922 > 13 14 As 0.38908712681042 0.35080898857468 0.89177554935993 74.922 > 14 15 As 0.85080898857468 0.88908712681042 0.39177554935993 74.922 > 15 16 As 0.85080898857468 0.11091287318958 0.60822445064007 74.922 > 16 17 As 0.14919101142532 0.88908712681042 0.60822445064007 74.922 > 17 *18 As 0.39340584382235 0.39340584382235 0.39340584382235 74.922 > 18 19 As 0.60822445064007 0.14919101142532 0.88908712681042 74.922 > 19 20 As 0.64919101142532 0.89177554935993 0.61091287318958 74.922 > 20 21 As 0.88908712681042 0.39177554935993 0.85080898857468 74.922 > 21 22 As 0.39177554935993 0.85080898857468 0.88908712681042 74.922 > 22 23 As 0.88908712681042 0.60822445064007 0.14919101142532 74.922 > 23 24 As 0.11091287318958 0.39177554935993 0.14919101142532 74.922 > 24 25 As 0.39177554935993 0.14919101142532 0.11091287318958 74.922 > 25 26 As 0.38908712681042 0.64919101142532 0.10822445064007 74.922 > 26 27 As 0.61091287318958 0.35080898857468 0.10822445064007 74.922 > 27 28 As 0.89177554935993 0.38908712681042 0.35080898857468 74.922 > 28 29 As 0.10822445064007 0.38908712681042 0.64919101142532 74.922 > 29 30 As 0.35080898857468 0.10822445064007 0.61091287318958 74.922 > 30 31 As 0.35080898857468 0.89177554935993 0.38908712681042 74.922 > 31 32 As 0.14919101142532 0.11091287318958 0.39177554935993 74.922 > 32 33 As 0.10659415617765 0.89340584382235 0.10659415617765 74.922 > 33 34 As 0.10659415617765 0.10659415617765 0.89340584382235 74.922 > 34 35 As 0.89340584382235 0.10659415617765 0.10659415617765 74.922 > 35 36 As 0.60659415617765 0.60659415617765 0.39340584382235 74.922 > 36 37 As 0.39340584382235 0.60659415617765 0.60659415617765 74.922 > 37 38 As 0.60659415617765 0.39340584382235 0.60659415617765 74.922 > 38 39 As 0.89340584382235 0.89340584382235 0.89340584382235 74.922 > 39 40 As 0.11091287318958 0.60822445064007 0.85080898857468 74.922 > 40 *41 Ba 0.14459145479755 0.14459145479755 0.14459145479755 137.327 > 41 42 Ba 0.35540854520245 0.64459145479755 0.35540854520245 137.327 > 42 43 Ba 0.64459145479755 0.35540854520245 0.35540854520245 137.327 > 43 44 Ba 0.35540854520245 0.35540854520245 0.64459145479755 137.327 > 44 45 Ba 0.14459145479755 0.85540854520245 0.85540854520245 137.327 > 45 46 Ba 0.85540854520245 0.85540854520245 0.14459145479755 137.327 > 46 47 Ba 0.85540854520245 0.14459145479755 0.85540854520245 137.327 > 47 48 Ba 0.64459145479755 0.64459145479755 0.64459145479755 137.327 > 48 *49 Ba 0.90438818490991 0.86470709021853 0.64431971068134 137.327 > 49 50 Ba 0.90438818490991 0.13529290978146 0.35568028931866 137.327 > 50 51 Ba 0.86470709021853 0.64431971068134 0.90438818490991 137.327 > 51 52 Ba 0.13529290978146 0.64431971068134 0.09561181509009 137.327 > 52 53 Ba 0.64431971068134 0.90438818490991 0.86470709021853 137.327 > 53 54 Ba 0.35568028931866 0.09561181509009 0.86470709021853 137.327 > 54 55 Ba 0.59561181509009 0.85568028931866 0.36470709021853 137.327 > 55 56 Ba 0.59561181509009 0.14431971068134 0.63529290978147 137.327 > 56 57 Ba 0.40438818490991 0.85568028931866 0.63529290978147 137.327 > 57 58 Ba 0.14431971068134 0.63529290978147 0.59561181509009 137.327 > 58 59 Ba 0.63529290978147 0.40438818490991 0.85568028931866 137.327 > 59 60 Ba 0.63529290978147 0.59561181509009 0.14431971068134 137.327 > 60 61 Ba 0.85568028931866 0.36470709021853 0.59561181509009 137.327 > 61 62 Ba 0.36470709021853 0.59561181509009 0.85568028931866 137.327 > 62 63 Ba 0.85568028931866 0.63529290978147 0.40438818490991 137.327 > 63 64 Ba 0.14431971068134 0.36470709021853 0.40438818490991 137.327 > 64 65 Ba 0.36470709021853 0.40438818490991 0.14431971068134 137.327 > 65 66 Ba 0.35568028931866 0.90438818490991 0.13529290978146 137.327 > 66 67 Ba 0.64431971068134 0.09561181509009 0.13529290978146 137.327 > 67 68 Ba 0.86470709021853 0.35568028931866 0.09561181509009 137.327 > 68 69 Ba 0.13529290978146 0.35568028931866 0.90438818490991 137.327 > 69 70 Ba 0.09561181509009 0.13529290978146 0.64431971068134 137.327 > 70 71 Ba 0.09561181509009 0.86470709021853 0.35568028931866 137.327 > 71 72 Ba 0.40438818490991 0.14431971068134 0.36470709021853 137.327 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.347386659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.347386659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.347386659999998 Atomic positions (fractional): *1 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 1 *2 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 2 3 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 3 4 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 4 5 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 5 6 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 6 7 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 7 8 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 8 *9 As 0.60822445064007 0.85080898857468 0.11091287318958 74.922 > 9 10 As 0.64919101142532 0.10822445064007 0.38908712681042 74.922 > 10 11 As 0.89177554935993 0.61091287318958 0.64919101142532 74.922 > 11 12 As 0.10822445064007 0.61091287318958 0.35080898857468 74.922 > 12 13 As 0.61091287318958 0.64919101142532 0.89177554935993 74.922 > 13 14 As 0.38908712681042 0.35080898857468 0.89177554935993 74.922 > 14 15 As 0.85080898857468 0.88908712681042 0.39177554935993 74.922 > 15 16 As 0.85080898857468 0.11091287318958 0.60822445064007 74.922 > 16 17 As 0.14919101142532 0.88908712681042 0.60822445064007 74.922 > 17 *18 As 0.39340584382235 0.39340584382235 0.39340584382235 74.922 > 18 19 As 0.60822445064007 0.14919101142532 0.88908712681042 74.922 > 19 20 As 0.64919101142532 0.89177554935993 0.61091287318958 74.922 > 20 21 As 0.88908712681042 0.39177554935993 0.85080898857468 74.922 > 21 22 As 0.39177554935993 0.85080898857468 0.88908712681042 74.922 > 22 23 As 0.88908712681042 0.60822445064007 0.14919101142532 74.922 > 23 24 As 0.11091287318958 0.39177554935993 0.14919101142532 74.922 > 24 25 As 0.39177554935993 0.14919101142532 0.11091287318958 74.922 > 25 26 As 0.38908712681042 0.64919101142532 0.10822445064007 74.922 > 26 27 As 0.61091287318958 0.35080898857468 0.10822445064007 74.922 > 27 28 As 0.89177554935993 0.38908712681042 0.35080898857468 74.922 > 28 29 As 0.10822445064007 0.38908712681042 0.64919101142532 74.922 > 29 30 As 0.35080898857468 0.10822445064007 0.61091287318958 74.922 > 30 31 As 0.35080898857468 0.89177554935993 0.38908712681042 74.922 > 31 32 As 0.14919101142532 0.11091287318958 0.39177554935993 74.922 > 32 33 As 0.10659415617765 0.89340584382235 0.10659415617765 74.922 > 33 34 As 0.10659415617765 0.10659415617765 0.89340584382235 74.922 > 34 35 As 0.89340584382235 0.10659415617765 0.10659415617765 74.922 > 35 36 As 0.60659415617765 0.60659415617765 0.39340584382235 74.922 > 36 37 As 0.39340584382235 0.60659415617765 0.60659415617765 74.922 > 37 38 As 0.60659415617765 0.39340584382235 0.60659415617765 74.922 > 38 39 As 0.89340584382235 0.89340584382235 0.89340584382235 74.922 > 39 40 As 0.11091287318958 0.60822445064007 0.85080898857468 74.922 > 40 *41 Ba 0.14459145479755 0.14459145479755 0.14459145479755 137.327 > 41 42 Ba 0.35540854520245 0.64459145479755 0.35540854520245 137.327 > 42 43 Ba 0.64459145479755 0.35540854520245 0.35540854520245 137.327 > 43 44 Ba 0.35540854520245 0.35540854520245 0.64459145479755 137.327 > 44 45 Ba 0.14459145479755 0.85540854520245 0.85540854520245 137.327 > 45 46 Ba 0.85540854520245 0.85540854520245 0.14459145479755 137.327 > 46 47 Ba 0.85540854520245 0.14459145479755 0.85540854520245 137.327 > 47 48 Ba 0.64459145479755 0.64459145479755 0.64459145479755 137.327 > 48 *49 Ba 0.90438818490991 0.86470709021853 0.64431971068134 137.327 > 49 50 Ba 0.90438818490991 0.13529290978146 0.35568028931866 137.327 > 50 51 Ba 0.86470709021853 0.64431971068134 0.90438818490991 137.327 > 51 52 Ba 0.13529290978146 0.64431971068134 0.09561181509009 137.327 > 52 53 Ba 0.64431971068134 0.90438818490991 0.86470709021853 137.327 > 53 54 Ba 0.35568028931866 0.09561181509009 0.86470709021853 137.327 > 54 55 Ba 0.59561181509009 0.85568028931866 0.36470709021853 137.327 > 55 56 Ba 0.59561181509009 0.14431971068134 0.63529290978147 137.327 > 56 57 Ba 0.40438818490991 0.85568028931866 0.63529290978147 137.327 > 57 58 Ba 0.14431971068134 0.63529290978147 0.59561181509009 137.327 > 58 59 Ba 0.63529290978147 0.40438818490991 0.85568028931866 137.327 > 59 60 Ba 0.63529290978147 0.59561181509009 0.14431971068134 137.327 > 60 61 Ba 0.85568028931866 0.36470709021853 0.59561181509009 137.327 > 61 62 Ba 0.36470709021853 0.59561181509009 0.85568028931866 137.327 > 62 63 Ba 0.85568028931866 0.63529290978147 0.40438818490991 137.327 > 63 64 Ba 0.14431971068134 0.36470709021853 0.40438818490991 137.327 > 64 65 Ba 0.36470709021853 0.40438818490991 0.14431971068134 137.327 > 65 66 Ba 0.35568028931866 0.90438818490991 0.13529290978146 137.327 > 66 67 Ba 0.64431971068134 0.09561181509009 0.13529290978146 137.327 > 67 68 Ba 0.86470709021853 0.35568028931866 0.09561181509009 137.327 > 68 69 Ba 0.13529290978146 0.35568028931866 0.90438818490991 137.327 > 69 70 Ba 0.09561181509009 0.13529290978146 0.64431971068134 137.327 > 70 71 Ba 0.09561181509009 0.86470709021853 0.35568028931866 137.327 > 71 72 Ba 0.40438818490991 0.14431971068134 0.36470709021853 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.8815217 0.0000000 0.0000000 0.0000000 14.8815217 0.0000000 0.0000000 0.0000000 14.8815217 -------------------------- Born effective charges -------------------------- 1 Ge 1.9648683 -0.0000000 -0.0000000 0.0000000 1.9648683 0.0000000 0.0000000 0.0000000 1.9648683 2 Ge 1.9038085 -0.0000000 -0.0000000 0.0000000 1.8569433 0.0876721 0.0000000 -0.0876721 1.8569433 3 Ge 1.8569433 -0.0000000 -0.0876721 0.0000000 1.9038085 0.0000000 0.0876721 0.0000000 1.8569433 4 Ge 1.8569433 -0.0000000 0.0876721 0.0000000 1.9038085 0.0000000 -0.0876721 0.0000000 1.8569433 5 Ge 1.8569433 -0.0876721 -0.0000000 0.0876721 1.8569433 0.0000000 0.0000000 0.0000000 1.9038085 6 Ge 1.8569433 0.0876721 -0.0000000 -0.0876721 1.8569433 0.0000000 0.0000000 0.0000000 1.9038085 7 Ge 1.9038085 -0.0000000 -0.0000000 0.0000000 1.8569433 -0.0876721 0.0000000 0.0876721 1.8569433 8 Ge 1.9648683 -0.0000000 -0.0000000 0.0000000 1.9648683 0.0000000 0.0000000 0.0000000 1.9648683 9 As -3.8259202 -0.3628285 -0.1801547 -0.3639539 -4.1061845 -0.0641656 -0.1289035 -0.4269509 -4.0243577 10 As -4.1061845 0.3639539 -0.0641656 0.3628285 -3.8259202 0.1801547 -0.4269509 0.1289035 -4.0243577 11 As -3.8259202 0.1801547 -0.3628285 0.1289035 -4.0243577 0.4269509 -0.3639539 0.0641656 -4.1061845 12 As -3.8259202 -0.1801547 -0.3628285 -0.1289035 -4.0243577 -0.4269509 -0.3639539 -0.0641656 -4.1061845 13 As -4.0243577 0.4269509 0.1289035 0.0641656 -4.1061845 -0.3639539 0.1801547 -0.3628285 -3.8259202 14 As -4.0243577 0.4269509 -0.1289035 0.0641656 -4.1061845 0.3639539 -0.1801547 0.3628285 -3.8259202 15 As -4.1061845 0.0641656 0.3639539 0.4269509 -4.0243577 -0.1289035 0.3628285 -0.1801547 -3.8259202 16 As -4.1061845 -0.0641656 -0.3639539 -0.4269509 -4.0243577 -0.1289035 -0.3628285 -0.1801547 -3.8259202 17 As -4.1061845 -0.0641656 0.3639539 -0.4269509 -4.0243577 0.1289035 0.3628285 0.1801547 -3.8259202 18 As -3.5938452 0.1983565 -0.0786174 -0.0786174 -3.5938452 0.1983565 0.1983565 -0.0786174 -3.5938452 19 As -3.8259202 0.3628285 0.1801547 0.3639539 -4.1061845 -0.0641656 0.1289035 -0.4269509 -4.0243577 20 As -4.1061845 -0.3639539 0.0641656 -0.3628285 -3.8259202 0.1801547 0.4269509 0.1289035 -4.0243577 21 As -4.0243577 -0.1289035 0.4269509 -0.1801547 -3.8259202 0.3628285 0.0641656 0.3639539 -4.1061845 22 As -3.8259202 0.3628285 -0.1801547 0.3639539 -4.1061845 0.0641656 -0.1289035 0.4269509 -4.0243577 23 As -4.0243577 0.1289035 -0.4269509 0.1801547 -3.8259202 0.3628285 -0.0641656 0.3639539 -4.1061845 24 As -4.0243577 0.1289035 0.4269509 0.1801547 -3.8259202 -0.3628285 0.0641656 -0.3639539 -4.1061845 25 As -3.8259202 -0.3628285 0.1801547 -0.3639539 -4.1061845 0.0641656 0.1289035 0.4269509 -4.0243577 26 As -4.0243577 -0.4269509 0.1289035 -0.0641656 -4.1061845 0.3639539 0.1801547 0.3628285 -3.8259202 27 As -4.0243577 -0.4269509 -0.1289035 -0.0641656 -4.1061845 -0.3639539 -0.1801547 -0.3628285 -3.8259202 28 As -3.8259202 -0.1801547 0.3628285 -0.1289035 -4.0243577 0.4269509 0.3639539 0.0641656 -4.1061845 29 As -3.8259202 0.1801547 0.3628285 0.1289035 -4.0243577 -0.4269509 0.3639539 -0.0641656 -4.1061845 30 As -4.1061845 -0.3639539 -0.0641656 -0.3628285 -3.8259202 -0.1801547 -0.4269509 -0.1289035 -4.0243577 31 As -4.1061845 0.3639539 0.0641656 0.3628285 -3.8259202 -0.1801547 0.4269509 -0.1289035 -4.0243577 32 As -4.1061845 0.0641656 -0.3639539 0.4269509 -4.0243577 0.1289035 -0.3628285 0.1801547 -3.8259202 33 As -3.5938452 0.0786174 0.1983565 -0.1983565 -3.5938452 0.0786174 -0.0786174 -0.1983565 -3.5938452 34 As -3.5938452 -0.0786174 -0.1983565 0.1983565 -3.5938452 0.0786174 0.0786174 -0.1983565 -3.5938452 35 As -3.5938452 0.0786174 -0.1983565 -0.1983565 -3.5938452 -0.0786174 0.0786174 0.1983565 -3.5938452 36 As -3.5938452 0.1983565 0.0786174 -0.0786174 -3.5938452 -0.1983565 -0.1983565 0.0786174 -3.5938452 37 As -3.5938452 -0.1983565 0.0786174 0.0786174 -3.5938452 0.1983565 -0.1983565 -0.0786174 -3.5938452 38 As -3.5938452 -0.1983565 -0.0786174 0.0786174 -3.5938452 -0.1983565 0.1983565 0.0786174 -3.5938452 39 As -3.5938452 -0.0786174 0.1983565 0.1983565 -3.5938452 -0.0786174 -0.0786174 0.1983565 -3.5938452 40 As -4.0243577 -0.1289035 -0.4269509 -0.1801547 -3.8259202 -0.3628285 -0.0641656 -0.3639539 -4.1061845 41 Ba 3.1122123 -0.1345041 0.8246535 0.8246535 3.1122123 -0.1345041 -0.1345041 0.8246535 3.1122123 42 Ba 3.1122123 -0.8246535 -0.1345041 0.1345041 3.1122123 -0.8246535 0.8246535 0.1345041 3.1122123 43 Ba 3.1122123 -0.8246535 0.1345041 0.1345041 3.1122123 0.8246535 -0.8246535 -0.1345041 3.1122123 44 Ba 3.1122123 0.8246535 0.1345041 -0.1345041 3.1122123 -0.8246535 -0.8246535 0.1345041 3.1122123 45 Ba 3.1122123 0.1345041 -0.8246535 -0.8246535 3.1122123 -0.1345041 0.1345041 0.8246535 3.1122123 46 Ba 3.1122123 -0.1345041 -0.8246535 0.8246535 3.1122123 0.1345041 0.1345041 -0.8246535 3.1122123 47 Ba 3.1122123 0.1345041 0.8246535 -0.8246535 3.1122123 0.1345041 -0.1345041 -0.8246535 3.1122123 48 Ba 3.1122123 0.8246535 -0.1345041 -0.1345041 3.1122123 0.8246535 0.8246535 -0.1345041 3.1122123 49 Ba 3.7760059 -0.7546493 0.8178540 0.1420613 3.3211113 -0.1635597 -0.0824939 -0.7385861 3.4453372 50 Ba 3.7760059 0.7546493 -0.8178540 -0.1420613 3.3211113 -0.1635597 0.0824939 -0.7385861 3.4453372 51 Ba 3.3211113 -0.1635597 0.1420613 -0.7385861 3.4453372 -0.0824939 -0.7546493 0.8178540 3.7760059 52 Ba 3.3211113 0.1635597 0.1420613 0.7385861 3.4453372 0.0824939 -0.7546493 -0.8178540 3.7760059 53 Ba 3.4453372 -0.0824939 -0.7385861 0.8178540 3.7760059 -0.7546493 -0.1635597 0.1420613 3.3211113 54 Ba 3.4453372 -0.0824939 0.7385861 0.8178540 3.7760059 0.7546493 0.1635597 -0.1420613 3.3211113 55 Ba 3.7760059 0.8178540 0.7546493 -0.0824939 3.4453372 0.7385861 -0.1420613 0.1635597 3.3211113 56 Ba 3.7760059 -0.8178540 -0.7546493 0.0824939 3.4453372 0.7385861 0.1420613 0.1635597 3.3211113 57 Ba 3.7760059 -0.8178540 0.7546493 0.0824939 3.4453372 -0.7385861 -0.1420613 -0.1635597 3.3211113 58 Ba 3.4453372 0.7385861 0.0824939 0.1635597 3.3211113 0.1420613 -0.8178540 -0.7546493 3.7760059 59 Ba 3.3211113 -0.1420613 -0.1635597 0.7546493 3.7760059 -0.8178540 -0.7385861 0.0824939 3.4453372 60 Ba 3.3211113 0.1420613 0.1635597 -0.7546493 3.7760059 -0.8178540 0.7385861 0.0824939 3.4453372 61 Ba 3.4453372 0.7385861 -0.0824939 0.1635597 3.3211113 -0.1420613 0.8178540 0.7546493 3.7760059 62 Ba 3.3211113 -0.1420613 0.1635597 0.7546493 3.7760059 0.8178540 0.7385861 -0.0824939 3.4453372 63 Ba 3.4453372 -0.7385861 0.0824939 -0.1635597 3.3211113 -0.1420613 -0.8178540 0.7546493 3.7760059 64 Ba 3.4453372 -0.7385861 -0.0824939 -0.1635597 3.3211113 0.1420613 0.8178540 -0.7546493 3.7760059 65 Ba 3.3211113 0.1420613 -0.1635597 -0.7546493 3.7760059 0.8178540 -0.7385861 -0.0824939 3.4453372 66 Ba 3.4453372 0.0824939 -0.7385861 -0.8178540 3.7760059 0.7546493 -0.1635597 -0.1420613 3.3211113 67 Ba 3.4453372 0.0824939 0.7385861 -0.8178540 3.7760059 -0.7546493 0.1635597 0.1420613 3.3211113 68 Ba 3.3211113 0.1635597 -0.1420613 0.7385861 3.4453372 -0.0824939 0.7546493 0.8178540 3.7760059 69 Ba 3.3211113 -0.1635597 -0.1420613 -0.7385861 3.4453372 0.0824939 0.7546493 -0.8178540 3.7760059 70 Ba 3.7760059 -0.7546493 -0.8178540 0.1420613 3.3211113 0.1635597 0.0824939 0.7385861 3.4453372 71 Ba 3.7760059 0.7546493 0.8178540 -0.1420613 3.3211113 0.1635597 -0.0824939 0.7385861 3.4453372 72 Ba 3.7760059 0.8178540 -0.7546493 -0.0824939 3.4453372 -0.7385861 0.1420613 -0.1635597 3.3211113 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 153 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 10), data: (663, 27) @ (27, 10) |-- (163, 153), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.704 Solver_block: 200 / 400 - Time: 0.711 Solver_block: 300 / 400 - Time: 0.710 Solver_block: 400 / 400 - Time: 0.713 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.855 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 153 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 10), data: (663, 27) @ (27, 10) |-- (163, 153), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 00:23:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.347386659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.347386659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.347386659999998 Atomic positions (fractional): 1 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 2 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 3 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 4 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 5 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 6 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 7 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 8 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 9 As 0.60822445064007 0.85080898857468 0.11091287318958 74.922 10 As 0.64919101142532 0.10822445064007 0.38908712681042 74.922 11 As 0.89177554935993 0.61091287318958 0.64919101142532 74.922 12 As 0.10822445064007 0.61091287318958 0.35080898857468 74.922 13 As 0.61091287318958 0.64919101142532 0.89177554935993 74.922 14 As 0.38908712681042 0.35080898857468 0.89177554935993 74.922 15 As 0.85080898857468 0.88908712681042 0.39177554935993 74.922 16 As 0.85080898857468 0.11091287318958 0.60822445064007 74.922 17 As 0.14919101142532 0.88908712681042 0.60822445064007 74.922 18 As 0.39340584382235 0.39340584382235 0.39340584382235 74.922 19 As 0.60822445064007 0.14919101142532 0.88908712681042 74.922 20 As 0.64919101142532 0.89177554935993 0.61091287318958 74.922 21 As 0.88908712681042 0.39177554935993 0.85080898857468 74.922 22 As 0.39177554935993 0.85080898857468 0.88908712681042 74.922 23 As 0.88908712681042 0.60822445064007 0.14919101142532 74.922 24 As 0.11091287318958 0.39177554935993 0.14919101142532 74.922 25 As 0.39177554935993 0.14919101142532 0.11091287318958 74.922 26 As 0.38908712681042 0.64919101142532 0.10822445064007 74.922 27 As 0.61091287318958 0.35080898857468 0.10822445064007 74.922 28 As 0.89177554935993 0.38908712681042 0.35080898857468 74.922 29 As 0.10822445064007 0.38908712681042 0.64919101142532 74.922 30 As 0.35080898857468 0.10822445064007 0.61091287318958 74.922 31 As 0.35080898857468 0.89177554935993 0.38908712681042 74.922 32 As 0.14919101142532 0.11091287318958 0.39177554935993 74.922 33 As 0.10659415617765 0.89340584382235 0.10659415617765 74.922 34 As 0.10659415617765 0.10659415617765 0.89340584382235 74.922 35 As 0.89340584382235 0.10659415617765 0.10659415617765 74.922 36 As 0.60659415617765 0.60659415617765 0.39340584382235 74.922 37 As 0.39340584382235 0.60659415617765 0.60659415617765 74.922 38 As 0.60659415617765 0.39340584382235 0.60659415617765 74.922 39 As 0.89340584382235 0.89340584382235 0.89340584382235 74.922 40 As 0.11091287318958 0.60822445064007 0.85080898857468 74.922 41 Ba 0.14459145479755 0.14459145479755 0.14459145479755 137.327 42 Ba 0.35540854520245 0.64459145479755 0.35540854520245 137.327 43 Ba 0.64459145479755 0.35540854520245 0.35540854520245 137.327 44 Ba 0.35540854520245 0.35540854520245 0.64459145479755 137.327 45 Ba 0.14459145479755 0.85540854520245 0.85540854520245 137.327 46 Ba 0.85540854520245 0.85540854520245 0.14459145479755 137.327 47 Ba 0.85540854520245 0.14459145479755 0.85540854520245 137.327 48 Ba 0.64459145479755 0.64459145479755 0.64459145479755 137.327 49 Ba 0.90438818490991 0.86470709021853 0.64431971068134 137.327 50 Ba 0.90438818490991 0.13529290978146 0.35568028931866 137.327 51 Ba 0.86470709021853 0.64431971068134 0.90438818490991 137.327 52 Ba 0.13529290978146 0.64431971068134 0.09561181509009 137.327 53 Ba 0.64431971068134 0.90438818490991 0.86470709021853 137.327 54 Ba 0.35568028931866 0.09561181509009 0.86470709021853 137.327 55 Ba 0.59561181509009 0.85568028931866 0.36470709021853 137.327 56 Ba 0.59561181509009 0.14431971068134 0.63529290978147 137.327 57 Ba 0.40438818490991 0.85568028931866 0.63529290978147 137.327 58 Ba 0.14431971068134 0.63529290978147 0.59561181509009 137.327 59 Ba 0.63529290978147 0.40438818490991 0.85568028931866 137.327 60 Ba 0.63529290978147 0.59561181509009 0.14431971068134 137.327 61 Ba 0.85568028931866 0.36470709021853 0.59561181509009 137.327 62 Ba 0.36470709021853 0.59561181509009 0.85568028931866 137.327 63 Ba 0.85568028931866 0.63529290978147 0.40438818490991 137.327 64 Ba 0.14431971068134 0.36470709021853 0.40438818490991 137.327 65 Ba 0.36470709021853 0.40438818490991 0.14431971068134 137.327 66 Ba 0.35568028931866 0.90438818490991 0.13529290978146 137.327 67 Ba 0.64431971068134 0.09561181509009 0.13529290978146 137.327 68 Ba 0.86470709021853 0.35568028931866 0.09561181509009 137.327 69 Ba 0.13529290978146 0.35568028931866 0.90438818490991 137.327 70 Ba 0.09561181509009 0.13529290978146 0.64431971068134 137.327 71 Ba 0.09561181509009 0.86470709021853 0.35568028931866 137.327 72 Ba 0.40438818490991 0.14431971068134 0.36470709021853 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.347386659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.347386659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.347386659999998 Atomic positions (fractional): 1 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 1 2 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 2 3 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 3 4 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 4 5 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 5 6 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 6 7 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 7 8 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 8 9 As 0.60822445064007 0.85080898857468 0.11091287318958 74.922 > 9 10 As 0.64919101142532 0.10822445064007 0.38908712681042 74.922 > 10 11 As 0.89177554935993 0.61091287318958 0.64919101142532 74.922 > 11 12 As 0.10822445064007 0.61091287318958 0.35080898857468 74.922 > 12 13 As 0.61091287318958 0.64919101142532 0.89177554935993 74.922 > 13 14 As 0.38908712681042 0.35080898857468 0.89177554935993 74.922 > 14 15 As 0.85080898857468 0.88908712681042 0.39177554935993 74.922 > 15 16 As 0.85080898857468 0.11091287318958 0.60822445064007 74.922 > 16 17 As 0.14919101142532 0.88908712681042 0.60822445064007 74.922 > 17 18 As 0.39340584382235 0.39340584382235 0.39340584382235 74.922 > 18 19 As 0.60822445064007 0.14919101142532 0.88908712681042 74.922 > 19 20 As 0.64919101142532 0.89177554935993 0.61091287318958 74.922 > 20 21 As 0.88908712681042 0.39177554935993 0.85080898857468 74.922 > 21 22 As 0.39177554935993 0.85080898857468 0.88908712681042 74.922 > 22 23 As 0.88908712681042 0.60822445064007 0.14919101142532 74.922 > 23 24 As 0.11091287318958 0.39177554935993 0.14919101142532 74.922 > 24 25 As 0.39177554935993 0.14919101142532 0.11091287318958 74.922 > 25 26 As 0.38908712681042 0.64919101142532 0.10822445064007 74.922 > 26 27 As 0.61091287318958 0.35080898857468 0.10822445064007 74.922 > 27 28 As 0.89177554935993 0.38908712681042 0.35080898857468 74.922 > 28 29 As 0.10822445064007 0.38908712681042 0.64919101142532 74.922 > 29 30 As 0.35080898857468 0.10822445064007 0.61091287318958 74.922 > 30 31 As 0.35080898857468 0.89177554935993 0.38908712681042 74.922 > 31 32 As 0.14919101142532 0.11091287318958 0.39177554935993 74.922 > 32 33 As 0.10659415617765 0.89340584382235 0.10659415617765 74.922 > 33 34 As 0.10659415617765 0.10659415617765 0.89340584382235 74.922 > 34 35 As 0.89340584382235 0.10659415617765 0.10659415617765 74.922 > 35 36 As 0.60659415617765 0.60659415617765 0.39340584382235 74.922 > 36 37 As 0.39340584382235 0.60659415617765 0.60659415617765 74.922 > 37 38 As 0.60659415617765 0.39340584382235 0.60659415617765 74.922 > 38 39 As 0.89340584382235 0.89340584382235 0.89340584382235 74.922 > 39 40 As 0.11091287318958 0.60822445064007 0.85080898857468 74.922 > 40 41 Ba 0.14459145479755 0.14459145479755 0.14459145479755 137.327 > 41 42 Ba 0.35540854520245 0.64459145479755 0.35540854520245 137.327 > 42 43 Ba 0.64459145479755 0.35540854520245 0.35540854520245 137.327 > 43 44 Ba 0.35540854520245 0.35540854520245 0.64459145479755 137.327 > 44 45 Ba 0.14459145479755 0.85540854520245 0.85540854520245 137.327 > 45 46 Ba 0.85540854520245 0.85540854520245 0.14459145479755 137.327 > 46 47 Ba 0.85540854520245 0.14459145479755 0.85540854520245 137.327 > 47 48 Ba 0.64459145479755 0.64459145479755 0.64459145479755 137.327 > 48 49 Ba 0.90438818490991 0.86470709021853 0.64431971068134 137.327 > 49 50 Ba 0.90438818490991 0.13529290978146 0.35568028931866 137.327 > 50 51 Ba 0.86470709021853 0.64431971068134 0.90438818490991 137.327 > 51 52 Ba 0.13529290978146 0.64431971068134 0.09561181509009 137.327 > 52 53 Ba 0.64431971068134 0.90438818490991 0.86470709021853 137.327 > 53 54 Ba 0.35568028931866 0.09561181509009 0.86470709021853 137.327 > 54 55 Ba 0.59561181509009 0.85568028931866 0.36470709021853 137.327 > 55 56 Ba 0.59561181509009 0.14431971068134 0.63529290978147 137.327 > 56 57 Ba 0.40438818490991 0.85568028931866 0.63529290978147 137.327 > 57 58 Ba 0.14431971068134 0.63529290978147 0.59561181509009 137.327 > 58 59 Ba 0.63529290978147 0.40438818490991 0.85568028931866 137.327 > 59 60 Ba 0.63529290978147 0.59561181509009 0.14431971068134 137.327 > 60 61 Ba 0.85568028931866 0.36470709021853 0.59561181509009 137.327 > 61 62 Ba 0.36470709021853 0.59561181509009 0.85568028931866 137.327 > 62 63 Ba 0.85568028931866 0.63529290978147 0.40438818490991 137.327 > 63 64 Ba 0.14431971068134 0.36470709021853 0.40438818490991 137.327 > 64 65 Ba 0.36470709021853 0.40438818490991 0.14431971068134 137.327 > 65 66 Ba 0.35568028931866 0.90438818490991 0.13529290978146 137.327 > 66 67 Ba 0.64431971068134 0.09561181509009 0.13529290978146 137.327 > 67 68 Ba 0.86470709021853 0.35568028931866 0.09561181509009 137.327 > 68 69 Ba 0.13529290978146 0.35568028931866 0.90438818490991 137.327 > 69 70 Ba 0.09561181509009 0.13529290978146 0.64431971068134 137.327 > 70 71 Ba 0.09561181509009 0.86470709021853 0.35568028931866 137.327 > 71 72 Ba 0.40438818490991 0.14431971068134 0.36470709021853 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.8815217 0.0000000 0.0000000 0.0000000 14.8815217 0.0000000 0.0000000 0.0000000 14.8815217 -------------------------- Born effective charges -------------------------- 1 Ge 1.9648683 -0.0000000 -0.0000000 0.0000000 1.9648683 0.0000000 0.0000000 0.0000000 1.9648683 2 Ge 1.9038085 -0.0000000 -0.0000000 0.0000000 1.8569433 0.0876721 0.0000000 -0.0876721 1.8569433 3 Ge 1.8569433 -0.0000000 -0.0876721 0.0000000 1.9038085 0.0000000 0.0876721 0.0000000 1.8569433 4 Ge 1.8569433 -0.0000000 0.0876721 0.0000000 1.9038085 0.0000000 -0.0876721 0.0000000 1.8569433 5 Ge 1.8569433 -0.0876721 -0.0000000 0.0876721 1.8569433 0.0000000 0.0000000 0.0000000 1.9038085 6 Ge 1.8569433 0.0876721 -0.0000000 -0.0876721 1.8569433 0.0000000 0.0000000 0.0000000 1.9038085 7 Ge 1.9038085 -0.0000000 -0.0000000 0.0000000 1.8569433 -0.0876721 0.0000000 0.0876721 1.8569433 8 Ge 1.9648683 -0.0000000 -0.0000000 0.0000000 1.9648683 0.0000000 0.0000000 0.0000000 1.9648683 9 As -3.8259202 -0.3628285 -0.1801547 -0.3639539 -4.1061845 -0.0641656 -0.1289035 -0.4269509 -4.0243577 10 As -4.1061845 0.3639539 -0.0641656 0.3628285 -3.8259202 0.1801547 -0.4269509 0.1289035 -4.0243577 11 As -3.8259202 0.1801547 -0.3628285 0.1289035 -4.0243577 0.4269509 -0.3639539 0.0641656 -4.1061845 12 As -3.8259202 -0.1801547 -0.3628285 -0.1289035 -4.0243577 -0.4269509 -0.3639539 -0.0641656 -4.1061845 13 As -4.0243577 0.4269509 0.1289035 0.0641656 -4.1061845 -0.3639539 0.1801547 -0.3628285 -3.8259202 14 As -4.0243577 0.4269509 -0.1289035 0.0641656 -4.1061845 0.3639539 -0.1801547 0.3628285 -3.8259202 15 As -4.1061845 0.0641656 0.3639539 0.4269509 -4.0243577 -0.1289035 0.3628285 -0.1801547 -3.8259202 16 As -4.1061845 -0.0641656 -0.3639539 -0.4269509 -4.0243577 -0.1289035 -0.3628285 -0.1801547 -3.8259202 17 As -4.1061845 -0.0641656 0.3639539 -0.4269509 -4.0243577 0.1289035 0.3628285 0.1801547 -3.8259202 18 As -3.5938452 0.1983565 -0.0786174 -0.0786174 -3.5938452 0.1983565 0.1983565 -0.0786174 -3.5938452 19 As -3.8259202 0.3628285 0.1801547 0.3639539 -4.1061845 -0.0641656 0.1289035 -0.4269509 -4.0243577 20 As -4.1061845 -0.3639539 0.0641656 -0.3628285 -3.8259202 0.1801547 0.4269509 0.1289035 -4.0243577 21 As -4.0243577 -0.1289035 0.4269509 -0.1801547 -3.8259202 0.3628285 0.0641656 0.3639539 -4.1061845 22 As -3.8259202 0.3628285 -0.1801547 0.3639539 -4.1061845 0.0641656 -0.1289035 0.4269509 -4.0243577 23 As -4.0243577 0.1289035 -0.4269509 0.1801547 -3.8259202 0.3628285 -0.0641656 0.3639539 -4.1061845 24 As -4.0243577 0.1289035 0.4269509 0.1801547 -3.8259202 -0.3628285 0.0641656 -0.3639539 -4.1061845 25 As -3.8259202 -0.3628285 0.1801547 -0.3639539 -4.1061845 0.0641656 0.1289035 0.4269509 -4.0243577 26 As -4.0243577 -0.4269509 0.1289035 -0.0641656 -4.1061845 0.3639539 0.1801547 0.3628285 -3.8259202 27 As -4.0243577 -0.4269509 -0.1289035 -0.0641656 -4.1061845 -0.3639539 -0.1801547 -0.3628285 -3.8259202 28 As -3.8259202 -0.1801547 0.3628285 -0.1289035 -4.0243577 0.4269509 0.3639539 0.0641656 -4.1061845 29 As -3.8259202 0.1801547 0.3628285 0.1289035 -4.0243577 -0.4269509 0.3639539 -0.0641656 -4.1061845 30 As -4.1061845 -0.3639539 -0.0641656 -0.3628285 -3.8259202 -0.1801547 -0.4269509 -0.1289035 -4.0243577 31 As -4.1061845 0.3639539 0.0641656 0.3628285 -3.8259202 -0.1801547 0.4269509 -0.1289035 -4.0243577 32 As -4.1061845 0.0641656 -0.3639539 0.4269509 -4.0243577 0.1289035 -0.3628285 0.1801547 -3.8259202 33 As -3.5938452 0.0786174 0.1983565 -0.1983565 -3.5938452 0.0786174 -0.0786174 -0.1983565 -3.5938452 34 As -3.5938452 -0.0786174 -0.1983565 0.1983565 -3.5938452 0.0786174 0.0786174 -0.1983565 -3.5938452 35 As -3.5938452 0.0786174 -0.1983565 -0.1983565 -3.5938452 -0.0786174 0.0786174 0.1983565 -3.5938452 36 As -3.5938452 0.1983565 0.0786174 -0.0786174 -3.5938452 -0.1983565 -0.1983565 0.0786174 -3.5938452 37 As -3.5938452 -0.1983565 0.0786174 0.0786174 -3.5938452 0.1983565 -0.1983565 -0.0786174 -3.5938452 38 As -3.5938452 -0.1983565 -0.0786174 0.0786174 -3.5938452 -0.1983565 0.1983565 0.0786174 -3.5938452 39 As -3.5938452 -0.0786174 0.1983565 0.1983565 -3.5938452 -0.0786174 -0.0786174 0.1983565 -3.5938452 40 As -4.0243577 -0.1289035 -0.4269509 -0.1801547 -3.8259202 -0.3628285 -0.0641656 -0.3639539 -4.1061845 41 Ba 3.1122123 -0.1345041 0.8246535 0.8246535 3.1122123 -0.1345041 -0.1345041 0.8246535 3.1122123 42 Ba 3.1122123 -0.8246535 -0.1345041 0.1345041 3.1122123 -0.8246535 0.8246535 0.1345041 3.1122123 43 Ba 3.1122123 -0.8246535 0.1345041 0.1345041 3.1122123 0.8246535 -0.8246535 -0.1345041 3.1122123 44 Ba 3.1122123 0.8246535 0.1345041 -0.1345041 3.1122123 -0.8246535 -0.8246535 0.1345041 3.1122123 45 Ba 3.1122123 0.1345041 -0.8246535 -0.8246535 3.1122123 -0.1345041 0.1345041 0.8246535 3.1122123 46 Ba 3.1122123 -0.1345041 -0.8246535 0.8246535 3.1122123 0.1345041 0.1345041 -0.8246535 3.1122123 47 Ba 3.1122123 0.1345041 0.8246535 -0.8246535 3.1122123 0.1345041 -0.1345041 -0.8246535 3.1122123 48 Ba 3.1122123 0.8246535 -0.1345041 -0.1345041 3.1122123 0.8246535 0.8246535 -0.1345041 3.1122123 49 Ba 3.7760059 -0.7546493 0.8178540 0.1420613 3.3211113 -0.1635597 -0.0824939 -0.7385861 3.4453372 50 Ba 3.7760059 0.7546493 -0.8178540 -0.1420613 3.3211113 -0.1635597 0.0824939 -0.7385861 3.4453372 51 Ba 3.3211113 -0.1635597 0.1420613 -0.7385861 3.4453372 -0.0824939 -0.7546493 0.8178540 3.7760059 52 Ba 3.3211113 0.1635597 0.1420613 0.7385861 3.4453372 0.0824939 -0.7546493 -0.8178540 3.7760059 53 Ba 3.4453372 -0.0824939 -0.7385861 0.8178540 3.7760059 -0.7546493 -0.1635597 0.1420613 3.3211113 54 Ba 3.4453372 -0.0824939 0.7385861 0.8178540 3.7760059 0.7546493 0.1635597 -0.1420613 3.3211113 55 Ba 3.7760059 0.8178540 0.7546493 -0.0824939 3.4453372 0.7385861 -0.1420613 0.1635597 3.3211113 56 Ba 3.7760059 -0.8178540 -0.7546493 0.0824939 3.4453372 0.7385861 0.1420613 0.1635597 3.3211113 57 Ba 3.7760059 -0.8178540 0.7546493 0.0824939 3.4453372 -0.7385861 -0.1420613 -0.1635597 3.3211113 58 Ba 3.4453372 0.7385861 0.0824939 0.1635597 3.3211113 0.1420613 -0.8178540 -0.7546493 3.7760059 59 Ba 3.3211113 -0.1420613 -0.1635597 0.7546493 3.7760059 -0.8178540 -0.7385861 0.0824939 3.4453372 60 Ba 3.3211113 0.1420613 0.1635597 -0.7546493 3.7760059 -0.8178540 0.7385861 0.0824939 3.4453372 61 Ba 3.4453372 0.7385861 -0.0824939 0.1635597 3.3211113 -0.1420613 0.8178540 0.7546493 3.7760059 62 Ba 3.3211113 -0.1420613 0.1635597 0.7546493 3.7760059 0.8178540 0.7385861 -0.0824939 3.4453372 63 Ba 3.4453372 -0.7385861 0.0824939 -0.1635597 3.3211113 -0.1420613 -0.8178540 0.7546493 3.7760059 64 Ba 3.4453372 -0.7385861 -0.0824939 -0.1635597 3.3211113 0.1420613 0.8178540 -0.7546493 3.7760059 65 Ba 3.3211113 0.1420613 -0.1635597 -0.7546493 3.7760059 0.8178540 -0.7385861 -0.0824939 3.4453372 66 Ba 3.4453372 0.0824939 -0.7385861 -0.8178540 3.7760059 0.7546493 -0.1635597 -0.1420613 3.3211113 67 Ba 3.4453372 0.0824939 0.7385861 -0.8178540 3.7760059 -0.7546493 0.1635597 0.1420613 3.3211113 68 Ba 3.3211113 0.1635597 -0.1420613 0.7385861 3.4453372 -0.0824939 0.7546493 0.8178540 3.7760059 69 Ba 3.3211113 -0.1635597 -0.1420613 -0.7385861 3.4453372 0.0824939 0.7546493 -0.8178540 3.7760059 70 Ba 3.7760059 -0.7546493 -0.8178540 0.1420613 3.3211113 0.1635597 0.0824939 0.7385861 3.4453372 71 Ba 3.7760059 0.7546493 0.8178540 -0.1420613 3.3211113 0.1635597 -0.0824939 0.7385861 3.4453372 72 Ba 3.7760059 0.8178540 -0.7546493 -0.0824939 3.4453372 -0.7385861 0.1420613 -0.1635597 3.3211113 ---------------------------------------------------------------------------- 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] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 18, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxy) -0.00000000 (xzy) -0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:24:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:24:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.347386659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.347386659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.347386659999998 Atomic positions (fractional): 1 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 2 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 3 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 4 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 5 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 6 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 7 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 8 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 9 As 0.60822445064007 0.85080898857468 0.11091287318958 74.922 10 As 0.64919101142532 0.10822445064007 0.38908712681042 74.922 11 As 0.89177554935993 0.61091287318958 0.64919101142532 74.922 12 As 0.10822445064007 0.61091287318958 0.35080898857468 74.922 13 As 0.61091287318958 0.64919101142532 0.89177554935993 74.922 14 As 0.38908712681042 0.35080898857468 0.89177554935993 74.922 15 As 0.85080898857468 0.88908712681042 0.39177554935993 74.922 16 As 0.85080898857468 0.11091287318958 0.60822445064007 74.922 17 As 0.14919101142532 0.88908712681042 0.60822445064007 74.922 18 As 0.39340584382235 0.39340584382235 0.39340584382235 74.922 19 As 0.60822445064007 0.14919101142532 0.88908712681042 74.922 20 As 0.64919101142532 0.89177554935993 0.61091287318958 74.922 21 As 0.88908712681042 0.39177554935993 0.85080898857468 74.922 22 As 0.39177554935993 0.85080898857468 0.88908712681042 74.922 23 As 0.88908712681042 0.60822445064007 0.14919101142532 74.922 24 As 0.11091287318958 0.39177554935993 0.14919101142532 74.922 25 As 0.39177554935993 0.14919101142532 0.11091287318958 74.922 26 As 0.38908712681042 0.64919101142532 0.10822445064007 74.922 27 As 0.61091287318958 0.35080898857468 0.10822445064007 74.922 28 As 0.89177554935993 0.38908712681042 0.35080898857468 74.922 29 As 0.10822445064007 0.38908712681042 0.64919101142532 74.922 30 As 0.35080898857468 0.10822445064007 0.61091287318958 74.922 31 As 0.35080898857468 0.89177554935993 0.38908712681042 74.922 32 As 0.14919101142532 0.11091287318958 0.39177554935993 74.922 33 As 0.10659415617765 0.89340584382235 0.10659415617765 74.922 34 As 0.10659415617765 0.10659415617765 0.89340584382235 74.922 35 As 0.89340584382235 0.10659415617765 0.10659415617765 74.922 36 As 0.60659415617765 0.60659415617765 0.39340584382235 74.922 37 As 0.39340584382235 0.60659415617765 0.60659415617765 74.922 38 As 0.60659415617765 0.39340584382235 0.60659415617765 74.922 39 As 0.89340584382235 0.89340584382235 0.89340584382235 74.922 40 As 0.11091287318958 0.60822445064007 0.85080898857468 74.922 41 Ba 0.14459145479755 0.14459145479755 0.14459145479755 137.327 42 Ba 0.35540854520245 0.64459145479755 0.35540854520245 137.327 43 Ba 0.64459145479755 0.35540854520245 0.35540854520245 137.327 44 Ba 0.35540854520245 0.35540854520245 0.64459145479755 137.327 45 Ba 0.14459145479755 0.85540854520245 0.85540854520245 137.327 46 Ba 0.85540854520245 0.85540854520245 0.14459145479755 137.327 47 Ba 0.85540854520245 0.14459145479755 0.85540854520245 137.327 48 Ba 0.64459145479755 0.64459145479755 0.64459145479755 137.327 49 Ba 0.90438818490991 0.86470709021853 0.64431971068134 137.327 50 Ba 0.90438818490991 0.13529290978146 0.35568028931866 137.327 51 Ba 0.86470709021853 0.64431971068134 0.90438818490991 137.327 52 Ba 0.13529290978146 0.64431971068134 0.09561181509009 137.327 53 Ba 0.64431971068134 0.90438818490991 0.86470709021853 137.327 54 Ba 0.35568028931866 0.09561181509009 0.86470709021853 137.327 55 Ba 0.59561181509009 0.85568028931866 0.36470709021853 137.327 56 Ba 0.59561181509009 0.14431971068134 0.63529290978147 137.327 57 Ba 0.40438818490991 0.85568028931866 0.63529290978147 137.327 58 Ba 0.14431971068134 0.63529290978147 0.59561181509009 137.327 59 Ba 0.63529290978147 0.40438818490991 0.85568028931866 137.327 60 Ba 0.63529290978147 0.59561181509009 0.14431971068134 137.327 61 Ba 0.85568028931866 0.36470709021853 0.59561181509009 137.327 62 Ba 0.36470709021853 0.59561181509009 0.85568028931866 137.327 63 Ba 0.85568028931866 0.63529290978147 0.40438818490991 137.327 64 Ba 0.14431971068134 0.36470709021853 0.40438818490991 137.327 65 Ba 0.36470709021853 0.40438818490991 0.14431971068134 137.327 66 Ba 0.35568028931866 0.90438818490991 0.13529290978146 137.327 67 Ba 0.64431971068134 0.09561181509009 0.13529290978146 137.327 68 Ba 0.86470709021853 0.35568028931866 0.09561181509009 137.327 69 Ba 0.13529290978146 0.35568028931866 0.90438818490991 137.327 70 Ba 0.09561181509009 0.13529290978146 0.64431971068134 137.327 71 Ba 0.09561181509009 0.86470709021853 0.35568028931866 137.327 72 Ba 0.40438818490991 0.14431971068134 0.36470709021853 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.347386659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.347386659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.347386659999998 Atomic positions (fractional): 1 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 1 2 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 2 3 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 3 4 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 4 5 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 5 6 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 6 7 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 7 8 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 8 9 As 0.60822445064007 0.85080898857468 0.11091287318958 74.922 > 9 10 As 0.64919101142532 0.10822445064007 0.38908712681042 74.922 > 10 11 As 0.89177554935993 0.61091287318958 0.64919101142532 74.922 > 11 12 As 0.10822445064007 0.61091287318958 0.35080898857468 74.922 > 12 13 As 0.61091287318958 0.64919101142532 0.89177554935993 74.922 > 13 14 As 0.38908712681042 0.35080898857468 0.89177554935993 74.922 > 14 15 As 0.85080898857468 0.88908712681042 0.39177554935993 74.922 > 15 16 As 0.85080898857468 0.11091287318958 0.60822445064007 74.922 > 16 17 As 0.14919101142532 0.88908712681042 0.60822445064007 74.922 > 17 18 As 0.39340584382235 0.39340584382235 0.39340584382235 74.922 > 18 19 As 0.60822445064007 0.14919101142532 0.88908712681042 74.922 > 19 20 As 0.64919101142532 0.89177554935993 0.61091287318958 74.922 > 20 21 As 0.88908712681042 0.39177554935993 0.85080898857468 74.922 > 21 22 As 0.39177554935993 0.85080898857468 0.88908712681042 74.922 > 22 23 As 0.88908712681042 0.60822445064007 0.14919101142532 74.922 > 23 24 As 0.11091287318958 0.39177554935993 0.14919101142532 74.922 > 24 25 As 0.39177554935993 0.14919101142532 0.11091287318958 74.922 > 25 26 As 0.38908712681042 0.64919101142532 0.10822445064007 74.922 > 26 27 As 0.61091287318958 0.35080898857468 0.10822445064007 74.922 > 27 28 As 0.89177554935993 0.38908712681042 0.35080898857468 74.922 > 28 29 As 0.10822445064007 0.38908712681042 0.64919101142532 74.922 > 29 30 As 0.35080898857468 0.10822445064007 0.61091287318958 74.922 > 30 31 As 0.35080898857468 0.89177554935993 0.38908712681042 74.922 > 31 32 As 0.14919101142532 0.11091287318958 0.39177554935993 74.922 > 32 33 As 0.10659415617765 0.89340584382235 0.10659415617765 74.922 > 33 34 As 0.10659415617765 0.10659415617765 0.89340584382235 74.922 > 34 35 As 0.89340584382235 0.10659415617765 0.10659415617765 74.922 > 35 36 As 0.60659415617765 0.60659415617765 0.39340584382235 74.922 > 36 37 As 0.39340584382235 0.60659415617765 0.60659415617765 74.922 > 37 38 As 0.60659415617765 0.39340584382235 0.60659415617765 74.922 > 38 39 As 0.89340584382235 0.89340584382235 0.89340584382235 74.922 > 39 40 As 0.11091287318958 0.60822445064007 0.85080898857468 74.922 > 40 41 Ba 0.14459145479755 0.14459145479755 0.14459145479755 137.327 > 41 42 Ba 0.35540854520245 0.64459145479755 0.35540854520245 137.327 > 42 43 Ba 0.64459145479755 0.35540854520245 0.35540854520245 137.327 > 43 44 Ba 0.35540854520245 0.35540854520245 0.64459145479755 137.327 > 44 45 Ba 0.14459145479755 0.85540854520245 0.85540854520245 137.327 > 45 46 Ba 0.85540854520245 0.85540854520245 0.14459145479755 137.327 > 46 47 Ba 0.85540854520245 0.14459145479755 0.85540854520245 137.327 > 47 48 Ba 0.64459145479755 0.64459145479755 0.64459145479755 137.327 > 48 49 Ba 0.90438818490991 0.86470709021853 0.64431971068134 137.327 > 49 50 Ba 0.90438818490991 0.13529290978146 0.35568028931866 137.327 > 50 51 Ba 0.86470709021853 0.64431971068134 0.90438818490991 137.327 > 51 52 Ba 0.13529290978146 0.64431971068134 0.09561181509009 137.327 > 52 53 Ba 0.64431971068134 0.90438818490991 0.86470709021853 137.327 > 53 54 Ba 0.35568028931866 0.09561181509009 0.86470709021853 137.327 > 54 55 Ba 0.59561181509009 0.85568028931866 0.36470709021853 137.327 > 55 56 Ba 0.59561181509009 0.14431971068134 0.63529290978147 137.327 > 56 57 Ba 0.40438818490991 0.85568028931866 0.63529290978147 137.327 > 57 58 Ba 0.14431971068134 0.63529290978147 0.59561181509009 137.327 > 58 59 Ba 0.63529290978147 0.40438818490991 0.85568028931866 137.327 > 59 60 Ba 0.63529290978147 0.59561181509009 0.14431971068134 137.327 > 60 61 Ba 0.85568028931866 0.36470709021853 0.59561181509009 137.327 > 61 62 Ba 0.36470709021853 0.59561181509009 0.85568028931866 137.327 > 62 63 Ba 0.85568028931866 0.63529290978147 0.40438818490991 137.327 > 63 64 Ba 0.14431971068134 0.36470709021853 0.40438818490991 137.327 > 64 65 Ba 0.36470709021853 0.40438818490991 0.14431971068134 137.327 > 65 66 Ba 0.35568028931866 0.90438818490991 0.13529290978146 137.327 > 66 67 Ba 0.64431971068134 0.09561181509009 0.13529290978146 137.327 > 67 68 Ba 0.86470709021853 0.35568028931866 0.09561181509009 137.327 > 68 69 Ba 0.13529290978146 0.35568028931866 0.90438818490991 137.327 > 69 70 Ba 0.09561181509009 0.13529290978146 0.64431971068134 137.327 > 70 71 Ba 0.09561181509009 0.86470709021853 0.35568028931866 137.327 > 71 72 Ba 0.40438818490991 0.14431971068134 0.36470709021853 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.8815217 0.0000000 0.0000000 0.0000000 14.8815217 0.0000000 0.0000000 0.0000000 14.8815217 -------------------------- Born effective charges -------------------------- 1 Ge 1.9648683 -0.0000000 -0.0000000 0.0000000 1.9648683 0.0000000 0.0000000 0.0000000 1.9648683 2 Ge 1.9038085 -0.0000000 -0.0000000 0.0000000 1.8569433 0.0876721 0.0000000 -0.0876721 1.8569433 3 Ge 1.8569433 -0.0000000 -0.0876721 0.0000000 1.9038085 0.0000000 0.0876721 0.0000000 1.8569433 4 Ge 1.8569433 -0.0000000 0.0876721 0.0000000 1.9038085 0.0000000 -0.0876721 0.0000000 1.8569433 5 Ge 1.8569433 -0.0876721 -0.0000000 0.0876721 1.8569433 0.0000000 0.0000000 0.0000000 1.9038085 6 Ge 1.8569433 0.0876721 -0.0000000 -0.0876721 1.8569433 0.0000000 0.0000000 0.0000000 1.9038085 7 Ge 1.9038085 -0.0000000 -0.0000000 0.0000000 1.8569433 -0.0876721 0.0000000 0.0876721 1.8569433 8 Ge 1.9648683 -0.0000000 -0.0000000 0.0000000 1.9648683 0.0000000 0.0000000 0.0000000 1.9648683 9 As -3.8259202 -0.3628285 -0.1801547 -0.3639539 -4.1061845 -0.0641656 -0.1289035 -0.4269509 -4.0243577 10 As -4.1061845 0.3639539 -0.0641656 0.3628285 -3.8259202 0.1801547 -0.4269509 0.1289035 -4.0243577 11 As -3.8259202 0.1801547 -0.3628285 0.1289035 -4.0243577 0.4269509 -0.3639539 0.0641656 -4.1061845 12 As -3.8259202 -0.1801547 -0.3628285 -0.1289035 -4.0243577 -0.4269509 -0.3639539 -0.0641656 -4.1061845 13 As -4.0243577 0.4269509 0.1289035 0.0641656 -4.1061845 -0.3639539 0.1801547 -0.3628285 -3.8259202 14 As -4.0243577 0.4269509 -0.1289035 0.0641656 -4.1061845 0.3639539 -0.1801547 0.3628285 -3.8259202 15 As -4.1061845 0.0641656 0.3639539 0.4269509 -4.0243577 -0.1289035 0.3628285 -0.1801547 -3.8259202 16 As -4.1061845 -0.0641656 -0.3639539 -0.4269509 -4.0243577 -0.1289035 -0.3628285 -0.1801547 -3.8259202 17 As -4.1061845 -0.0641656 0.3639539 -0.4269509 -4.0243577 0.1289035 0.3628285 0.1801547 -3.8259202 18 As -3.5938452 0.1983565 -0.0786174 -0.0786174 -3.5938452 0.1983565 0.1983565 -0.0786174 -3.5938452 19 As -3.8259202 0.3628285 0.1801547 0.3639539 -4.1061845 -0.0641656 0.1289035 -0.4269509 -4.0243577 20 As -4.1061845 -0.3639539 0.0641656 -0.3628285 -3.8259202 0.1801547 0.4269509 0.1289035 -4.0243577 21 As -4.0243577 -0.1289035 0.4269509 -0.1801547 -3.8259202 0.3628285 0.0641656 0.3639539 -4.1061845 22 As -3.8259202 0.3628285 -0.1801547 0.3639539 -4.1061845 0.0641656 -0.1289035 0.4269509 -4.0243577 23 As -4.0243577 0.1289035 -0.4269509 0.1801547 -3.8259202 0.3628285 -0.0641656 0.3639539 -4.1061845 24 As -4.0243577 0.1289035 0.4269509 0.1801547 -3.8259202 -0.3628285 0.0641656 -0.3639539 -4.1061845 25 As -3.8259202 -0.3628285 0.1801547 -0.3639539 -4.1061845 0.0641656 0.1289035 0.4269509 -4.0243577 26 As -4.0243577 -0.4269509 0.1289035 -0.0641656 -4.1061845 0.3639539 0.1801547 0.3628285 -3.8259202 27 As -4.0243577 -0.4269509 -0.1289035 -0.0641656 -4.1061845 -0.3639539 -0.1801547 -0.3628285 -3.8259202 28 As -3.8259202 -0.1801547 0.3628285 -0.1289035 -4.0243577 0.4269509 0.3639539 0.0641656 -4.1061845 29 As -3.8259202 0.1801547 0.3628285 0.1289035 -4.0243577 -0.4269509 0.3639539 -0.0641656 -4.1061845 30 As -4.1061845 -0.3639539 -0.0641656 -0.3628285 -3.8259202 -0.1801547 -0.4269509 -0.1289035 -4.0243577 31 As -4.1061845 0.3639539 0.0641656 0.3628285 -3.8259202 -0.1801547 0.4269509 -0.1289035 -4.0243577 32 As -4.1061845 0.0641656 -0.3639539 0.4269509 -4.0243577 0.1289035 -0.3628285 0.1801547 -3.8259202 33 As -3.5938452 0.0786174 0.1983565 -0.1983565 -3.5938452 0.0786174 -0.0786174 -0.1983565 -3.5938452 34 As -3.5938452 -0.0786174 -0.1983565 0.1983565 -3.5938452 0.0786174 0.0786174 -0.1983565 -3.5938452 35 As -3.5938452 0.0786174 -0.1983565 -0.1983565 -3.5938452 -0.0786174 0.0786174 0.1983565 -3.5938452 36 As -3.5938452 0.1983565 0.0786174 -0.0786174 -3.5938452 -0.1983565 -0.1983565 0.0786174 -3.5938452 37 As -3.5938452 -0.1983565 0.0786174 0.0786174 -3.5938452 0.1983565 -0.1983565 -0.0786174 -3.5938452 38 As -3.5938452 -0.1983565 -0.0786174 0.0786174 -3.5938452 -0.1983565 0.1983565 0.0786174 -3.5938452 39 As -3.5938452 -0.0786174 0.1983565 0.1983565 -3.5938452 -0.0786174 -0.0786174 0.1983565 -3.5938452 40 As -4.0243577 -0.1289035 -0.4269509 -0.1801547 -3.8259202 -0.3628285 -0.0641656 -0.3639539 -4.1061845 41 Ba 3.1122123 -0.1345041 0.8246535 0.8246535 3.1122123 -0.1345041 -0.1345041 0.8246535 3.1122123 42 Ba 3.1122123 -0.8246535 -0.1345041 0.1345041 3.1122123 -0.8246535 0.8246535 0.1345041 3.1122123 43 Ba 3.1122123 -0.8246535 0.1345041 0.1345041 3.1122123 0.8246535 -0.8246535 -0.1345041 3.1122123 44 Ba 3.1122123 0.8246535 0.1345041 -0.1345041 3.1122123 -0.8246535 -0.8246535 0.1345041 3.1122123 45 Ba 3.1122123 0.1345041 -0.8246535 -0.8246535 3.1122123 -0.1345041 0.1345041 0.8246535 3.1122123 46 Ba 3.1122123 -0.1345041 -0.8246535 0.8246535 3.1122123 0.1345041 0.1345041 -0.8246535 3.1122123 47 Ba 3.1122123 0.1345041 0.8246535 -0.8246535 3.1122123 0.1345041 -0.1345041 -0.8246535 3.1122123 48 Ba 3.1122123 0.8246535 -0.1345041 -0.1345041 3.1122123 0.8246535 0.8246535 -0.1345041 3.1122123 49 Ba 3.7760059 -0.7546493 0.8178540 0.1420613 3.3211113 -0.1635597 -0.0824939 -0.7385861 3.4453372 50 Ba 3.7760059 0.7546493 -0.8178540 -0.1420613 3.3211113 -0.1635597 0.0824939 -0.7385861 3.4453372 51 Ba 3.3211113 -0.1635597 0.1420613 -0.7385861 3.4453372 -0.0824939 -0.7546493 0.8178540 3.7760059 52 Ba 3.3211113 0.1635597 0.1420613 0.7385861 3.4453372 0.0824939 -0.7546493 -0.8178540 3.7760059 53 Ba 3.4453372 -0.0824939 -0.7385861 0.8178540 3.7760059 -0.7546493 -0.1635597 0.1420613 3.3211113 54 Ba 3.4453372 -0.0824939 0.7385861 0.8178540 3.7760059 0.7546493 0.1635597 -0.1420613 3.3211113 55 Ba 3.7760059 0.8178540 0.7546493 -0.0824939 3.4453372 0.7385861 -0.1420613 0.1635597 3.3211113 56 Ba 3.7760059 -0.8178540 -0.7546493 0.0824939 3.4453372 0.7385861 0.1420613 0.1635597 3.3211113 57 Ba 3.7760059 -0.8178540 0.7546493 0.0824939 3.4453372 -0.7385861 -0.1420613 -0.1635597 3.3211113 58 Ba 3.4453372 0.7385861 0.0824939 0.1635597 3.3211113 0.1420613 -0.8178540 -0.7546493 3.7760059 59 Ba 3.3211113 -0.1420613 -0.1635597 0.7546493 3.7760059 -0.8178540 -0.7385861 0.0824939 3.4453372 60 Ba 3.3211113 0.1420613 0.1635597 -0.7546493 3.7760059 -0.8178540 0.7385861 0.0824939 3.4453372 61 Ba 3.4453372 0.7385861 -0.0824939 0.1635597 3.3211113 -0.1420613 0.8178540 0.7546493 3.7760059 62 Ba 3.3211113 -0.1420613 0.1635597 0.7546493 3.7760059 0.8178540 0.7385861 -0.0824939 3.4453372 63 Ba 3.4453372 -0.7385861 0.0824939 -0.1635597 3.3211113 -0.1420613 -0.8178540 0.7546493 3.7760059 64 Ba 3.4453372 -0.7385861 -0.0824939 -0.1635597 3.3211113 0.1420613 0.8178540 -0.7546493 3.7760059 65 Ba 3.3211113 0.1420613 -0.1635597 -0.7546493 3.7760059 0.8178540 -0.7385861 -0.0824939 3.4453372 66 Ba 3.4453372 0.0824939 -0.7385861 -0.8178540 3.7760059 0.7546493 -0.1635597 -0.1420613 3.3211113 67 Ba 3.4453372 0.0824939 0.7385861 -0.8178540 3.7760059 -0.7546493 0.1635597 0.1420613 3.3211113 68 Ba 3.3211113 0.1635597 -0.1420613 0.7385861 3.4453372 -0.0824939 0.7546493 0.8178540 3.7760059 69 Ba 3.3211113 -0.1635597 -0.1420613 -0.7385861 3.4453372 0.0824939 0.7546493 -0.8178540 3.7760059 70 Ba 3.7760059 -0.7546493 -0.8178540 0.1420613 3.3211113 0.1635597 0.0824939 0.7385861 3.4453372 71 Ba 3.7760059 0.7546493 0.8178540 -0.1420613 3.3211113 0.1635597 -0.0824939 0.7385861 3.4453372 72 Ba 3.7760059 0.8178540 -0.7546493 -0.0824939 3.4453372 -0.7385861 0.1420613 -0.1635597 3.3211113 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxy) -0.00000000 (xzy) -0.00000000 (xyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 4 4 4 ] 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: 0.31, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.929 ( 0.000 -0.000 0.000) 0.000 0.929 ( 0.000 -0.000 0.000) 0.000 0.929 ( 0.000 0.000 0.000) 0.000 0.962 ( 0.000 -0.000 0.000) 0.000 0.962 ( 0.000 -0.000 0.000) 0.000 0.962 ( -0.000 -0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.282 ( -0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.282 ( -0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.483 ( 0.000 -0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 -0.000 0.000) 0.000 1.602 ( 0.000 -0.000 0.000) 0.000 1.602 ( 0.000 -0.000 0.000) 0.000 1.635 ( 0.000 -0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 -0.000 0.000) 0.000 1.675 ( -0.000 -0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.803 ( -0.000 0.000 0.000) 0.000 1.803 ( 0.000 -0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 -0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 -0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.865 ( -0.000 -0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 -0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.876 ( -0.000 -0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 -0.000 0.000) 0.000 1.887 ( -0.000 -0.000 0.000) 0.000 1.887 ( 0.000 -0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.907 ( -0.000 -0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.084 ( -0.000 -0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.111 ( -0.000 -0.000 0.000) 0.000 2.111 ( 0.000 -0.000 0.000) 0.000 2.117 ( 0.000 -0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 -0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 -0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 -0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.384 ( -0.000 0.000 0.000) 0.000 2.384 ( 0.000 -0.000 0.000) 0.000 2.408 ( -0.000 -0.000 0.000) 0.000 2.408 ( -0.000 -0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.449 ( -0.000 -0.000 0.000) 0.000 2.449 ( -0.000 -0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.469 ( -0.000 -0.000 0.000) 0.000 2.500 ( -0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 -0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 -0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 -0.000 0.000) 0.000 2.621 ( -0.000 -0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 -0.000 0.000) 0.000 2.782 ( 0.000 -0.000 0.000) 0.000 2.788 ( -0.000 -0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 -0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.880 ( -0.000 -0.000 0.000) 0.000 2.880 ( 0.000 -0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 -0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( -0.000 -0.000 0.000) 0.000 2.915 ( 0.000 -0.000 0.000) 0.000 2.937 ( -0.000 -0.000 0.000) 0.000 2.937 ( 0.000 -0.000 0.000) 0.000 2.937 ( -0.000 -0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 -0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 -0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 -0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 -0.000 0.000) 0.000 3.237 ( 0.000 -0.000 0.000) 0.000 3.265 ( 0.000 -0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 -0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 -0.000 0.000) 0.000 3.279 ( -0.000 -0.000 0.000) 0.000 3.368 ( -0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 -0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 -0.000 0.000) 0.000 3.434 ( -0.000 -0.000 0.000) 0.000 3.441 ( 0.000 -0.000 0.000) 0.000 3.517 ( 0.000 -0.000 0.000) 0.000 3.517 ( 0.000 -0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.642 ( -0.000 -0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.676 ( -0.000 -0.000 0.000) 0.000 3.676 ( -0.000 -0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.691 ( -0.000 -0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 -0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 -0.000 0.000) 0.000 3.844 ( -0.000 -0.000 0.000) 0.000 3.872 ( -0.000 -0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 -0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.958 ( -0.000 -0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 3.980 ( -0.000 -0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 5.678 ( 0.000 -0.000 0.000) 0.000 5.686 ( -0.000 -0.000 0.000) 0.000 5.731 ( 0.000 -0.000 0.000) 0.000 5.735 ( 0.000 0.000 0.000) 0.000 5.735 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 -0.000 0.000) 0.000 5.741 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 -0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.754 ( 0.000 0.000 0.000) 0.000 6.754 ( -0.000 -0.000 0.000) 0.000 6.754 ( 0.000 0.000 0.000) 0.000 6.817 ( -0.000 -0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 6.832 ( -0.000 -0.000 0.000) 0.000 6.832 ( -0.000 0.000 0.000) 0.000 6.832 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.888 ( 0.000 -0.000 0.000) 0.000 6.899 ( 0.000 0.000 0.000) 0.000 6.899 ( -0.000 -0.000 0.000) 0.000 6.899 ( -0.000 0.000 0.000) 0.000 7.109 ( 0.000 -0.000 0.000) 0.000 7.109 ( 0.000 0.000 0.000) 0.000 7.109 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 16.710 0.000 0.000) 16.710 0.320 ( 16.710 0.000 0.000) 16.710 0.717 ( 37.258 0.000 0.000) 37.258 0.846 ( -8.979 0.000 0.000) 8.979 0.846 ( -8.979 0.000 0.000) 8.979 1.005 ( 4.009 0.000 0.000) 4.009 1.005 ( 4.009 0.000 0.000) 4.009 1.080 ( 11.270 0.000 0.000) 11.270 1.093 ( 14.953 0.000 0.000) 14.953 1.250 ( 0.825 0.000 0.000) 0.825 1.250 ( 0.825 0.000 0.000) 0.825 1.307 ( 4.032 0.000 0.000) 4.032 1.317 ( 1.330 0.000 0.000) 1.330 1.317 ( 1.330 0.000 0.000) 1.330 1.335 ( 4.815 0.000 0.000) 4.815 1.435 ( 1.000 0.000 0.000) 1.000 1.435 ( 1.000 0.000 0.000) 1.000 1.474 ( -2.217 0.000 0.000) 2.217 1.474 ( -2.217 0.000 0.000) 2.217 1.487 ( 4.342 0.000 0.000) 4.342 1.512 ( 0.795 0.000 0.000) 0.795 1.532 ( -3.524 0.000 0.000) 3.524 1.532 ( -3.524 0.000 0.000) 3.524 1.547 ( -6.164 0.000 0.000) 6.164 1.569 ( -3.372 0.000 0.000) 3.372 1.586 ( -0.062 0.000 0.000) 0.062 1.586 ( -0.062 0.000 0.000) 0.062 1.601 ( -2.118 0.000 0.000) 2.118 1.623 ( 1.802 0.000 0.000) 1.802 1.658 ( -2.776 0.000 0.000) 2.776 1.658 ( -2.776 0.000 0.000) 2.776 1.678 ( -0.775 0.000 0.000) 0.775 1.680 ( -3.805 0.000 0.000) 3.805 1.696 ( -1.021 0.000 0.000) 1.021 1.709 ( 0.696 0.000 0.000) 0.696 1.709 ( 0.696 0.000 0.000) 0.696 1.735 ( -2.761 0.000 0.000) 2.761 1.754 ( -2.623 0.000 0.000) 2.623 1.758 ( -1.710 0.000 0.000) 1.710 1.758 ( -1.710 0.000 0.000) 1.710 1.766 ( -2.572 0.000 0.000) 2.572 1.772 ( -2.470 0.000 0.000) 2.470 1.772 ( -2.470 0.000 0.000) 2.470 1.807 ( -2.594 0.000 0.000) 2.594 1.819 ( -1.160 0.000 0.000) 1.160 1.819 ( -1.160 0.000 0.000) 1.160 1.823 ( -0.643 0.000 0.000) 0.643 1.827 ( -6.755 0.000 0.000) 6.755 1.850 ( -2.266 0.000 0.000) 2.266 1.850 ( -2.266 0.000 0.000) 2.266 1.888 ( -2.047 0.000 0.000) 2.047 1.892 ( -0.638 0.000 0.000) 0.638 1.901 ( 2.195 0.000 0.000) 2.195 1.901 ( 2.195 0.000 0.000) 2.195 1.911 ( -2.340 0.000 0.000) 2.340 1.942 ( -1.646 0.000 0.000) 1.646 1.942 ( 0.044 0.000 0.000) 0.044 1.943 ( 4.015 0.000 0.000) 4.015 1.943 ( 4.015 0.000 0.000) 4.015 1.993 ( 1.038 0.000 0.000) 1.038 1.993 ( 1.038 0.000 0.000) 1.038 2.006 ( 2.789 0.000 0.000) 2.789 2.019 ( -6.406 0.000 0.000) 6.406 2.035 ( -4.311 0.000 0.000) 4.311 2.055 ( -3.267 0.000 0.000) 3.267 2.066 ( -7.775 0.000 0.000) 7.775 2.124 ( 0.305 0.000 0.000) 0.305 2.124 ( 0.305 0.000 0.000) 0.305 2.159 ( 1.572 0.000 0.000) 1.572 2.172 ( 5.460 0.000 0.000) 5.460 2.172 ( 5.460 0.000 0.000) 5.460 2.189 ( 3.364 0.000 0.000) 3.364 2.190 ( 3.097 0.000 0.000) 3.097 2.225 ( 2.842 0.000 0.000) 2.842 2.291 ( 2.989 0.000 0.000) 2.989 2.327 ( 0.246 0.000 0.000) 0.246 2.327 ( 0.246 0.000 0.000) 0.246 2.346 ( -2.564 0.000 0.000) 2.564 2.352 ( -1.555 0.000 0.000) 1.555 2.352 ( -1.555 0.000 0.000) 1.555 2.402 ( 0.310 0.000 0.000) 0.310 2.402 ( 0.310 0.000 0.000) 0.310 2.413 ( -1.294 0.000 0.000) 1.294 2.433 ( 0.613 0.000 0.000) 0.613 2.465 ( -1.450 0.000 0.000) 1.450 2.473 ( 1.819 0.000 0.000) 1.819 2.473 ( 1.819 0.000 0.000) 1.819 2.493 ( -1.772 0.000 0.000) 1.772 2.493 ( -1.772 0.000 0.000) 1.772 2.503 ( 3.075 0.000 0.000) 3.075 2.506 ( -4.278 0.000 0.000) 4.278 2.547 ( 0.223 0.000 0.000) 0.223 2.550 ( -1.987 0.000 0.000) 1.987 2.571 ( 1.340 0.000 0.000) 1.340 2.571 ( 1.340 0.000 0.000) 1.340 2.592 ( 2.000 0.000 0.000) 2.000 2.599 ( -2.110 0.000 0.000) 2.110 2.611 ( 2.151 0.000 0.000) 2.151 2.611 ( 2.151 0.000 0.000) 2.151 2.628 ( 0.255 0.000 0.000) 0.255 2.630 ( -1.332 0.000 0.000) 1.332 2.670 ( 1.211 0.000 0.000) 1.211 2.676 ( 2.610 0.000 0.000) 2.610 2.761 ( -1.574 0.000 0.000) 1.574 2.761 ( -0.894 0.000 0.000) 0.894 2.761 ( -1.334 0.000 0.000) 1.334 2.778 ( -0.974 0.000 0.000) 0.974 2.788 ( -0.919 0.000 0.000) 0.919 2.832 ( -1.122 0.000 0.000) 1.122 2.845 ( -0.372 0.000 0.000) 0.372 2.845 ( -0.372 0.000 0.000) 0.372 2.855 ( -1.210 0.000 0.000) 1.210 2.855 ( -1.210 0.000 0.000) 1.210 2.855 ( 2.064 0.000 0.000) 2.064 2.889 ( 0.474 0.000 0.000) 0.474 2.898 ( -1.433 0.000 0.000) 1.433 2.898 ( -1.433 0.000 0.000) 1.433 2.920 ( 1.339 0.000 0.000) 1.339 2.945 ( -0.276 0.000 0.000) 0.276 2.945 ( -0.276 0.000 0.000) 0.276 3.003 ( 2.928 0.000 0.000) 2.928 3.008 ( 2.049 0.000 0.000) 2.049 3.008 ( 2.049 0.000 0.000) 2.049 3.019 ( -4.460 0.000 0.000) 4.460 3.052 ( 2.679 0.000 0.000) 2.679 3.087 ( -1.726 0.000 0.000) 1.726 3.087 ( -1.726 0.000 0.000) 1.726 3.126 ( 2.504 0.000 0.000) 2.504 3.131 ( -0.828 0.000 0.000) 0.828 3.148 ( 1.452 0.000 0.000) 1.452 3.148 ( 1.452 0.000 0.000) 1.452 3.158 ( -0.251 0.000 0.000) 0.251 3.178 ( 1.258 0.000 0.000) 1.258 3.178 ( 1.258 0.000 0.000) 1.258 3.191 ( -1.144 0.000 0.000) 1.144 3.206 ( -1.234 0.000 0.000) 1.234 3.228 ( -0.490 0.000 0.000) 0.490 3.228 ( -0.490 0.000 0.000) 0.490 3.229 ( -0.810 0.000 0.000) 0.810 3.269 ( -0.998 0.000 0.000) 0.998 3.269 ( -0.998 0.000 0.000) 0.998 3.296 ( 2.782 0.000 0.000) 2.782 3.318 ( 0.078 0.000 0.000) 0.078 3.322 ( -3.582 0.000 0.000) 3.582 3.322 ( -3.582 0.000 0.000) 3.582 3.353 ( 0.837 0.000 0.000) 0.837 3.379 ( 1.674 0.000 0.000) 1.674 3.399 ( -1.396 0.000 0.000) 1.396 3.414 ( 0.118 0.000 0.000) 0.118 3.415 ( -0.625 0.000 0.000) 0.625 3.415 ( -0.625 0.000 0.000) 0.625 3.422 ( -1.598 0.000 0.000) 1.598 3.448 ( 0.210 0.000 0.000) 0.210 3.450 ( 0.763 0.000 0.000) 0.763 3.514 ( -4.585 0.000 0.000) 4.585 3.523 ( 0.544 0.000 0.000) 0.544 3.527 ( 0.167 0.000 0.000) 0.167 3.582 ( -0.981 0.000 0.000) 0.981 3.638 ( -0.050 0.000 0.000) 0.050 3.659 ( 1.350 0.000 0.000) 1.350 3.659 ( 1.350 0.000 0.000) 1.350 3.685 ( 0.925 0.000 0.000) 0.925 3.685 ( 0.925 0.000 0.000) 0.925 3.709 ( 2.233 0.000 0.000) 2.233 3.733 ( 5.883 0.000 0.000) 5.883 3.804 ( -0.296 0.000 0.000) 0.296 3.804 ( -0.296 0.000 0.000) 0.296 3.813 ( 1.725 0.000 0.000) 1.725 3.845 ( 0.391 0.000 0.000) 0.391 3.845 ( 0.391 0.000 0.000) 0.391 3.874 ( 0.122 0.000 0.000) 0.122 3.874 ( 0.122 0.000 0.000) 0.122 3.876 ( 0.407 0.000 0.000) 0.407 3.881 ( 2.463 0.000 0.000) 2.463 3.884 ( 0.317 0.000 0.000) 0.317 3.884 ( 0.317 0.000 0.000) 0.317 3.890 ( 1.362 0.000 0.000) 1.362 3.936 ( -2.258 0.000 0.000) 2.258 3.967 ( -1.396 0.000 0.000) 1.396 3.971 ( -0.674 0.000 0.000) 0.674 3.971 ( -0.674 0.000 0.000) 0.674 3.973 ( 0.775 0.000 0.000) 0.775 4.009 ( -3.273 0.000 0.000) 3.273 4.046 ( -1.163 0.000 0.000) 1.163 5.683 ( 0.455 0.000 0.000) 0.455 5.687 ( 0.097 0.000 0.000) 0.097 5.732 ( 0.139 0.000 0.000) 0.139 5.732 ( -0.136 0.000 0.000) 0.136 5.734 ( -0.098 0.000 0.000) 0.098 5.742 ( 0.082 0.000 0.000) 0.082 5.742 ( 0.082 0.000 0.000) 0.082 5.742 ( -0.031 0.000 0.000) 0.031 6.739 ( 1.206 0.000 0.000) 1.206 6.739 ( 1.206 0.000 0.000) 1.206 6.764 ( 0.893 0.000 0.000) 0.893 6.764 ( 0.893 0.000 0.000) 0.893 6.764 ( 1.019 0.000 0.000) 1.019 6.771 ( 0.623 0.000 0.000) 0.623 6.805 ( -0.959 0.000 0.000) 0.959 6.809 ( -1.309 0.000 0.000) 1.309 6.809 ( -1.309 0.000 0.000) 1.309 6.810 ( -0.831 0.000 0.000) 0.831 6.829 ( -0.545 0.000 0.000) 0.545 6.829 ( -0.545 0.000 0.000) 0.545 6.835 ( 0.074 0.000 0.000) 0.074 6.837 ( 0.223 0.000 0.000) 0.223 6.866 ( -1.081 0.000 0.000) 1.081 6.866 ( -1.081 0.000 0.000) 1.081 6.878 ( 0.336 0.000 0.000) 0.336 6.887 ( -0.142 0.000 0.000) 0.142 6.927 ( 2.744 0.000 0.000) 2.744 6.927 ( 2.744 0.000 0.000) 2.744 7.080 ( 0.200 0.000 0.000) 0.200 7.088 ( -2.026 0.000 0.000) 2.026 7.088 ( -2.026 0.000 0.000) 2.026 7.102 ( -0.683 0.000 0.000) 0.683 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 0.000 0.000) 0.000 0.611 ( 0.000 0.000 0.000) 0.000 0.622 ( -0.000 0.000 0.000) 0.000 0.622 ( -0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.301 ( -5.211 0.000 0.000) 5.211 1.301 ( 5.211 0.000 0.000) 5.211 1.328 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.355 ( -16.344 0.000 0.000) 16.344 1.355 ( 16.344 0.000 0.000) 16.344 1.380 ( -16.080 0.000 0.000) 16.080 1.380 ( 16.080 0.000 0.000) 16.080 1.432 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.446 ( -0.000 0.000 0.000) 0.000 1.446 ( -0.000 0.000 0.000) 0.000 1.454 ( -0.257 0.000 0.000) 0.257 1.454 ( 0.257 0.000 0.000) 0.257 1.524 ( -6.130 0.000 0.000) 6.130 1.524 ( 6.130 0.000 0.000) 6.130 1.538 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.624 ( -0.328 0.000 0.000) 0.328 1.624 ( 0.328 0.000 0.000) 0.328 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.653 ( -2.759 0.000 0.000) 2.759 1.653 ( 2.759 0.000 0.000) 2.759 1.703 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.706 ( -0.428 0.000 0.000) 0.428 1.706 ( 0.428 0.000 0.000) 0.428 1.745 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.745 ( -1.328 0.000 0.000) 1.328 1.745 ( 1.328 0.000 0.000) 1.328 1.765 ( -0.000 0.000 0.000) 0.000 1.765 ( -0.000 0.000 0.000) 0.000 1.784 ( -1.416 0.000 0.000) 1.416 1.784 ( 1.416 0.000 0.000) 1.416 1.794 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.863 ( -3.383 0.000 0.000) 3.383 1.863 ( 3.383 0.000 0.000) 3.383 1.891 ( -2.933 0.000 0.000) 2.933 1.891 ( 2.933 0.000 0.000) 2.933 1.927 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.930 ( -0.236 0.000 0.000) 0.236 1.930 ( 0.236 0.000 0.000) 0.236 1.981 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.008 ( -2.468 0.000 0.000) 2.468 2.008 ( 2.468 0.000 0.000) 2.468 2.014 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.075 ( -0.613 0.000 0.000) 0.613 2.075 ( 0.613 0.000 0.000) 0.613 2.119 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.198 ( -3.180 0.000 0.000) 3.180 2.198 ( 3.180 0.000 0.000) 3.180 2.245 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.265 ( -2.617 0.000 0.000) 2.617 2.265 ( 2.617 0.000 0.000) 2.617 2.299 ( -4.170 0.000 0.000) 4.170 2.299 ( 4.170 0.000 0.000) 4.170 2.316 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.330 ( -0.000 0.000 0.000) 0.000 2.330 ( -0.000 0.000 0.000) 0.000 2.411 ( -3.251 0.000 0.000) 3.251 2.411 ( 3.251 0.000 0.000) 3.251 2.434 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.440 ( -0.000 0.000 0.000) 0.000 2.440 ( -0.000 0.000 0.000) 0.000 2.463 ( -0.519 0.000 0.000) 0.519 2.463 ( 0.519 0.000 0.000) 0.519 2.503 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.534 ( -1.952 0.000 0.000) 1.952 2.534 ( 1.952 0.000 0.000) 1.952 2.564 ( -0.168 0.000 0.000) 0.168 2.564 ( 0.168 0.000 0.000) 0.168 2.597 ( -2.543 0.000 0.000) 2.543 2.597 ( 2.543 0.000 0.000) 2.543 2.601 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.668 ( -1.977 0.000 0.000) 1.977 2.668 ( 1.977 0.000 0.000) 1.977 2.723 ( -3.686 0.000 0.000) 3.686 2.723 ( 3.686 0.000 0.000) 3.686 2.766 ( -2.038 0.000 0.000) 2.038 2.766 ( 2.038 0.000 0.000) 2.038 2.787 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.792 ( -0.000 0.000 0.000) 0.000 2.792 ( -0.000 0.000 0.000) 0.000 2.857 ( -1.707 0.000 0.000) 1.707 2.857 ( 1.707 0.000 0.000) 1.707 2.862 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.922 ( -0.585 0.000 0.000) 0.585 2.922 ( 0.585 0.000 0.000) 0.585 2.936 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.967 ( -3.184 0.000 0.000) 3.184 2.967 ( 3.184 0.000 0.000) 3.184 3.047 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.064 ( -0.000 0.000 0.000) 0.000 3.064 ( -0.000 0.000 0.000) 0.000 3.095 ( -2.715 0.000 0.000) 2.715 3.095 ( 2.715 0.000 0.000) 2.715 3.150 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.169 ( -2.290 0.000 0.000) 2.290 3.169 ( 2.290 0.000 0.000) 2.290 3.196 ( -3.013 0.000 0.000) 3.013 3.196 ( 3.013 0.000 0.000) 3.013 3.205 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.218 ( -0.000 0.000 0.000) 0.000 3.218 ( -0.000 0.000 0.000) 0.000 3.259 ( -0.000 0.000 0.000) 0.000 3.259 ( -0.000 0.000 0.000) 0.000 3.270 ( -4.757 0.000 0.000) 4.757 3.270 ( 4.757 0.000 0.000) 4.757 3.278 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.365 ( -3.622 0.000 0.000) 3.622 3.365 ( 3.622 0.000 0.000) 3.622 3.379 ( -2.189 0.000 0.000) 2.189 3.379 ( 2.189 0.000 0.000) 2.189 3.406 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.411 ( -0.157 0.000 0.000) 0.157 3.411 ( 0.157 0.000 0.000) 0.157 3.435 ( -1.356 0.000 0.000) 1.356 3.435 ( 1.356 0.000 0.000) 1.356 3.514 ( -2.770 0.000 0.000) 2.770 3.514 ( 2.770 0.000 0.000) 2.770 3.531 ( -0.596 0.000 0.000) 0.596 3.531 ( 0.596 0.000 0.000) 0.596 3.677 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.695 ( -3.088 0.000 0.000) 3.088 3.695 ( 3.088 0.000 0.000) 3.088 3.697 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.846 ( -3.986 0.000 0.000) 3.986 3.846 ( 3.986 0.000 0.000) 3.986 3.851 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.875 ( -2.758 0.000 0.000) 2.758 3.875 ( 2.758 0.000 0.000) 2.758 3.878 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.917 ( -0.285 0.000 0.000) 0.285 3.917 ( 0.285 0.000 0.000) 0.285 3.936 ( -0.508 0.000 0.000) 0.508 3.936 ( 0.508 0.000 0.000) 0.508 3.964 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 4.017 ( -1.860 0.000 0.000) 1.860 4.017 ( 1.860 0.000 0.000) 1.860 5.689 ( -0.041 0.000 0.000) 0.041 5.689 ( 0.041 0.000 0.000) 0.041 5.731 ( -0.060 0.000 0.000) 0.060 5.731 ( 0.060 0.000 0.000) 0.060 5.737 ( -0.381 0.000 0.000) 0.381 5.737 ( 0.381 0.000 0.000) 0.381 5.743 ( 0.000 0.000 0.000) 0.000 5.743 ( 0.000 0.000 0.000) 0.000 6.762 ( 0.000 0.000 0.000) 0.000 6.762 ( 0.000 0.000 0.000) 0.000 6.766 ( -0.000 0.000 0.000) 0.000 6.766 ( -0.000 0.000 0.000) 0.000 6.786 ( -0.824 0.000 0.000) 0.824 6.786 ( 0.824 0.000 0.000) 0.824 6.788 ( -1.186 0.000 0.000) 1.186 6.788 ( 1.186 0.000 0.000) 1.186 6.806 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 6.815 ( -0.000 0.000 0.000) 0.000 6.815 ( -0.000 0.000 0.000) 0.000 6.837 ( -0.157 0.000 0.000) 0.157 6.837 ( 0.157 0.000 0.000) 0.157 6.851 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 6.883 ( -0.224 0.000 0.000) 0.224 6.883 ( 0.224 0.000 0.000) 0.224 6.965 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 7.058 ( 0.000 0.000 0.000) 0.000 7.058 ( 0.000 0.000 0.000) 0.000 7.088 ( -0.658 0.000 0.000) 0.658 7.088 ( 0.658 0.000 0.000) 0.658 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 12.109 12.109 0.000) 17.125 0.607 ( 15.482 15.482 0.000) 21.896 0.877 ( 0.049 0.049 0.000) 0.070 0.912 ( 21.037 21.037 0.000) 29.751 0.938 ( 0.213 0.213 0.000) 0.301 1.013 ( 3.405 3.405 0.000) 4.815 1.037 ( 2.867 2.867 0.000) 4.055 1.058 ( 4.996 4.996 0.000) 7.065 1.181 ( 8.304 8.304 0.000) 11.743 1.218 ( -2.942 -2.942 0.000) 4.160 1.274 ( 1.112 1.112 0.000) 1.573 1.290 ( 2.225 2.225 0.000) 3.147 1.329 ( 0.718 0.718 0.000) 1.016 1.348 ( 2.147 2.147 0.000) 3.037 1.359 ( -0.216 -0.216 0.000) 0.305 1.413 ( -0.761 -0.761 0.000) 1.076 1.452 ( 0.492 0.492 0.000) 0.695 1.485 ( 0.709 0.709 0.000) 1.003 1.487 ( 1.049 1.049 0.000) 1.484 1.507 ( 0.994 0.994 0.000) 1.406 1.509 ( 0.556 0.556 0.000) 0.786 1.522 ( -1.236 -1.236 0.000) 1.748 1.529 ( -2.197 -2.197 0.000) 3.106 1.538 ( 0.539 0.539 0.000) 0.762 1.565 ( -0.844 -0.844 0.000) 1.193 1.582 ( -0.816 -0.816 0.000) 1.154 1.583 ( -1.775 -1.775 0.000) 2.511 1.604 ( -1.301 -1.301 0.000) 1.839 1.609 ( -2.027 -2.027 0.000) 2.866 1.629 ( -0.327 -0.327 0.000) 0.462 1.636 ( 0.011 0.011 0.000) 0.015 1.648 ( -2.482 -2.482 0.000) 3.509 1.652 ( -2.094 -2.094 0.000) 2.962 1.689 ( -0.167 -0.167 0.000) 0.236 1.698 ( -1.439 -1.439 0.000) 2.035 1.709 ( -1.541 -1.541 0.000) 2.179 1.714 ( -1.926 -1.926 0.000) 2.724 1.722 ( -0.342 -0.342 0.000) 0.483 1.729 ( 0.556 0.556 0.000) 0.787 1.745 ( -1.115 -1.115 0.000) 1.577 1.752 ( -1.779 -1.779 0.000) 2.516 1.763 ( -1.983 -1.983 0.000) 2.804 1.775 ( -2.332 -2.332 0.000) 3.298 1.782 ( -2.276 -2.276 0.000) 3.219 1.793 ( 0.154 0.154 0.000) 0.218 1.801 ( -2.037 -2.037 0.000) 2.880 1.813 ( -2.050 -2.050 0.000) 2.899 1.820 ( -0.567 -0.567 0.000) 0.802 1.840 ( -0.655 -0.655 0.000) 0.926 1.849 ( -1.282 -1.282 0.000) 1.813 1.862 ( -0.279 -0.279 0.000) 0.394 1.874 ( -0.381 -0.381 0.000) 0.539 1.895 ( -1.306 -1.306 0.000) 1.847 1.907 ( 0.346 0.346 0.000) 0.489 1.921 ( -0.166 -0.166 0.000) 0.235 1.950 ( -0.161 -0.161 0.000) 0.228 1.951 ( -0.251 -0.251 0.000) 0.355 1.954 ( -0.437 -0.437 0.000) 0.618 1.965 ( 1.038 1.038 0.000) 1.468 1.981 ( 1.712 1.712 0.000) 2.421 2.006 ( 1.194 1.194 0.000) 1.688 2.014 ( -2.763 -2.763 0.000) 3.907 2.032 ( -0.221 -0.221 0.000) 0.312 2.054 ( -2.975 -2.975 0.000) 4.207 2.078 ( -4.622 -4.622 0.000) 6.537 2.080 ( 2.249 2.249 0.000) 3.180 2.111 ( -2.941 -2.941 0.000) 4.159 2.126 ( 2.866 2.866 0.000) 4.053 2.146 ( -0.474 -0.474 0.000) 0.671 2.146 ( 1.386 1.386 0.000) 1.960 2.170 ( 2.391 2.391 0.000) 3.381 2.206 ( 1.137 1.137 0.000) 1.608 2.235 ( 1.942 1.942 0.000) 2.746 2.243 ( 2.776 2.776 0.000) 3.927 2.270 ( 0.170 0.170 0.000) 0.240 2.284 ( 0.814 0.814 0.000) 1.151 2.314 ( -1.715 -1.715 0.000) 2.426 2.322 ( 0.663 0.663 0.000) 0.937 2.348 ( -1.186 -1.186 0.000) 1.677 2.365 ( 0.209 0.209 0.000) 0.295 2.366 ( 0.068 0.068 0.000) 0.096 2.395 ( -2.924 -2.924 0.000) 4.135 2.402 ( 0.514 0.514 0.000) 0.727 2.426 ( -0.457 -0.457 0.000) 0.646 2.452 ( -1.731 -1.731 0.000) 2.449 2.454 ( -0.332 -0.332 0.000) 0.469 2.458 ( -1.644 -1.644 0.000) 2.325 2.473 ( 1.195 1.195 0.000) 1.691 2.489 ( 0.550 0.550 0.000) 0.778 2.507 ( -0.236 -0.236 0.000) 0.334 2.525 ( -0.106 -0.106 0.000) 0.150 2.552 ( -0.078 -0.078 0.000) 0.111 2.557 ( 0.758 0.758 0.000) 1.071 2.567 ( -1.118 -1.118 0.000) 1.581 2.578 ( -0.597 -0.597 0.000) 0.845 2.593 ( 0.534 0.534 0.000) 0.755 2.595 ( 1.004 1.004 0.000) 1.419 2.625 ( -0.423 -0.423 0.000) 0.598 2.626 ( 1.423 1.423 0.000) 2.013 2.631 ( 0.116 0.116 0.000) 0.164 2.651 ( 0.856 0.856 0.000) 1.211 2.661 ( 1.730 1.730 0.000) 2.447 2.675 ( -0.273 -0.273 0.000) 0.387 2.733 ( -0.973 -0.973 0.000) 1.375 2.742 ( -1.613 -1.613 0.000) 2.282 2.772 ( -1.768 -1.768 0.000) 2.500 2.781 ( 0.390 0.390 0.000) 0.551 2.789 ( 0.366 0.366 0.000) 0.518 2.805 ( -2.123 -2.123 0.000) 3.003 2.808 ( -1.980 -1.980 0.000) 2.800 2.833 ( -2.303 -2.303 0.000) 3.256 2.844 ( -2.477 -2.477 0.000) 3.504 2.851 ( -2.353 -2.353 0.000) 3.328 2.864 ( 0.413 0.413 0.000) 0.583 2.894 ( 1.133 1.133 0.000) 1.602 2.906 ( 1.425 1.425 0.000) 2.015 2.908 ( 0.551 0.551 0.000) 0.779 2.913 ( 0.114 0.114 0.000) 0.161 2.949 ( 0.073 0.073 0.000) 0.104 2.971 ( -1.233 -1.233 0.000) 1.744 2.999 ( 0.948 0.948 0.000) 1.340 3.012 ( 1.082 1.082 0.000) 1.530 3.032 ( 0.366 0.366 0.000) 0.518 3.039 ( 2.387 2.387 0.000) 3.376 3.052 ( 1.982 1.982 0.000) 2.803 3.089 ( -0.447 -0.447 0.000) 0.633 3.097 ( -0.620 -0.620 0.000) 0.876 3.110 ( -0.471 -0.471 0.000) 0.666 3.131 ( -1.694 -1.694 0.000) 2.395 3.151 ( -0.176 -0.176 0.000) 0.250 3.154 ( 0.803 0.803 0.000) 1.135 3.165 ( 0.970 0.970 0.000) 1.372 3.174 ( 0.864 0.864 0.000) 1.222 3.189 ( -0.170 -0.170 0.000) 0.240 3.190 ( 0.219 0.219 0.000) 0.309 3.198 ( 0.954 0.954 0.000) 1.349 3.229 ( -0.258 -0.258 0.000) 0.365 3.236 ( 1.307 1.307 0.000) 1.849 3.247 ( 0.080 0.080 0.000) 0.113 3.249 ( 0.468 0.468 0.000) 0.662 3.254 ( -0.796 -0.796 0.000) 1.125 3.279 ( 0.171 0.171 0.000) 0.242 3.299 ( -1.998 -1.998 0.000) 2.826 3.326 ( 1.053 1.053 0.000) 1.489 3.335 ( -1.819 -1.819 0.000) 2.573 3.368 ( -0.831 -0.831 0.000) 1.175 3.370 ( 0.337 0.337 0.000) 0.476 3.386 ( 1.235 1.235 0.000) 1.747 3.399 ( -0.705 -0.705 0.000) 0.998 3.405 ( -0.456 -0.456 0.000) 0.645 3.419 ( -0.132 -0.132 0.000) 0.187 3.442 ( 0.230 0.230 0.000) 0.325 3.443 ( -0.249 -0.249 0.000) 0.352 3.461 ( 0.700 0.700 0.000) 0.989 3.508 ( -1.953 -1.953 0.000) 2.762 3.522 ( -1.027 -1.027 0.000) 1.452 3.526 ( -1.227 -1.227 0.000) 1.735 3.560 ( 0.172 0.172 0.000) 0.243 3.606 ( -1.359 -1.359 0.000) 1.922 3.662 ( 0.056 0.056 0.000) 0.079 3.680 ( 1.369 1.369 0.000) 1.935 3.687 ( 0.869 0.869 0.000) 1.229 3.687 ( 1.435 1.435 0.000) 2.029 3.744 ( 2.293 2.293 0.000) 3.243 3.763 ( 1.857 1.857 0.000) 2.626 3.770 ( -1.719 -1.719 0.000) 2.431 3.800 ( -0.652 -0.652 0.000) 0.922 3.812 ( 0.095 0.095 0.000) 0.135 3.853 ( 1.021 1.021 0.000) 1.444 3.857 ( -0.999 -0.999 0.000) 1.413 3.867 ( 0.206 0.206 0.000) 0.291 3.871 ( 0.460 0.460 0.000) 0.651 3.876 ( 0.291 0.291 0.000) 0.411 3.888 ( 0.881 0.881 0.000) 1.246 3.893 ( 0.921 0.921 0.000) 1.302 3.900 ( 0.801 0.801 0.000) 1.133 3.914 ( 2.344 2.344 0.000) 3.315 3.947 ( 0.017 0.017 0.000) 0.024 3.957 ( -0.672 -0.672 0.000) 0.950 3.962 ( -0.976 -0.976 0.000) 1.380 3.968 ( 0.059 0.059 0.000) 0.083 3.973 ( 0.288 0.288 0.000) 0.407 4.014 ( -1.153 -1.153 0.000) 1.631 4.037 ( -1.013 -1.013 0.000) 1.433 5.687 ( 0.261 0.261 0.000) 0.369 5.688 ( 0.089 0.089 0.000) 0.126 5.732 ( 0.052 0.052 0.000) 0.073 5.733 ( -0.025 -0.025 0.000) 0.036 5.733 ( 0.150 0.150 0.000) 0.212 5.739 ( -0.107 -0.107 0.000) 0.151 5.743 ( 0.116 0.116 0.000) 0.164 5.744 ( 0.048 0.048 0.000) 0.068 6.745 ( 0.851 0.851 0.000) 1.204 6.750 ( 0.983 0.983 0.000) 1.390 6.765 ( 0.195 0.195 0.000) 0.276 6.768 ( 0.507 0.507 0.000) 0.717 6.776 ( 0.634 0.634 0.000) 0.897 6.779 ( 0.682 0.682 0.000) 0.964 6.786 ( -0.797 -0.797 0.000) 1.127 6.807 ( 0.128 0.128 0.000) 0.180 6.808 ( -0.594 -0.594 0.000) 0.839 6.814 ( -0.572 -0.572 0.000) 0.809 6.820 ( 0.538 0.538 0.000) 0.761 6.832 ( -0.092 -0.092 0.000) 0.130 6.838 ( 0.124 0.124 0.000) 0.176 6.840 ( 0.041 0.041 0.000) 0.057 6.858 ( -0.782 -0.782 0.000) 1.106 6.875 ( 0.021 0.021 0.000) 0.030 6.887 ( 0.065 0.065 0.000) 0.092 6.907 ( 1.042 1.042 0.000) 1.474 6.925 ( 0.786 0.786 0.000) 1.111 6.941 ( 1.492 1.492 0.000) 2.111 7.059 ( -0.910 -0.910 0.000) 1.287 7.070 ( -1.692 -1.692 0.000) 2.393 7.079 ( -1.517 -1.517 0.000) 2.145 7.079 ( -1.537 -1.537 0.000) 2.174 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 8.465 0.000) 8.465 0.708 ( -0.000 8.249 0.000) 8.249 0.830 ( 0.000 17.089 0.000) 17.089 0.839 ( -0.000 18.397 0.000) 18.397 1.044 ( 0.000 -3.200 0.000) 3.200 1.113 ( 0.000 4.680 0.000) 4.680 1.131 ( -0.000 -10.664 0.000) 10.664 1.263 ( -0.000 -4.791 0.000) 4.791 1.266 ( 0.000 -1.618 0.000) 1.618 1.276 ( -0.000 -5.029 0.000) 5.029 1.297 ( 0.000 2.588 0.000) 2.588 1.324 ( 0.000 0.062 0.000) 0.062 1.361 ( 0.000 0.543 0.000) 0.543 1.371 ( -0.000 4.073 0.000) 4.073 1.410 ( -0.000 0.033 0.000) 0.033 1.420 ( 0.000 1.166 0.000) 1.166 1.442 ( -0.000 -2.733 0.000) 2.733 1.455 ( 0.000 4.493 0.000) 4.493 1.460 ( -0.000 6.232 0.000) 6.232 1.486 ( 0.000 0.766 0.000) 0.766 1.499 ( 0.000 3.652 0.000) 3.652 1.508 ( -0.000 1.927 0.000) 1.927 1.528 ( 0.000 0.738 0.000) 0.738 1.532 ( 0.000 0.329 0.000) 0.329 1.551 ( 0.000 2.154 0.000) 2.154 1.553 ( -0.000 2.001 0.000) 2.001 1.570 ( 0.000 0.802 0.000) 0.802 1.585 ( 0.000 3.186 0.000) 3.186 1.593 ( 0.000 0.600 0.000) 0.600 1.598 ( 0.000 -0.194 0.000) 0.194 1.614 ( 0.000 -1.742 0.000) 1.742 1.632 ( -0.000 2.984 0.000) 2.984 1.642 ( 0.000 -1.269 0.000) 1.269 1.654 ( 0.000 -2.656 0.000) 2.656 1.691 ( 0.000 -0.917 0.000) 0.917 1.694 ( -0.000 -3.799 0.000) 3.799 1.705 ( 0.000 -1.176 0.000) 1.176 1.708 ( 0.000 -0.818 0.000) 0.818 1.709 ( -0.000 0.123 0.000) 0.123 1.726 ( 0.000 -1.572 0.000) 1.572 1.728 ( 0.000 -0.899 0.000) 0.899 1.736 ( -0.000 3.377 0.000) 3.377 1.737 ( 0.000 -1.793 0.000) 1.793 1.753 ( 0.000 -0.581 0.000) 0.581 1.772 ( 0.000 -0.652 0.000) 0.652 1.775 ( 0.000 0.330 0.000) 0.330 1.798 ( 0.000 -4.880 0.000) 4.880 1.804 ( 0.000 -2.231 0.000) 2.231 1.824 ( 0.000 -0.004 0.000) 0.004 1.833 ( 0.000 -0.857 0.000) 0.857 1.846 ( 0.000 -3.463 0.000) 3.463 1.850 ( -0.000 3.216 0.000) 3.216 1.867 ( 0.000 -0.166 0.000) 0.166 1.882 ( 0.000 -2.492 0.000) 2.492 1.902 ( 0.000 1.157 0.000) 1.157 1.936 ( 0.000 0.259 0.000) 0.259 1.939 ( 0.000 1.616 0.000) 1.616 1.953 ( -0.000 -0.227 0.000) 0.227 1.980 ( 0.000 -2.070 0.000) 2.070 1.988 ( 0.000 0.470 0.000) 0.470 2.003 ( 0.000 0.036 0.000) 0.036 2.018 ( 0.000 1.222 0.000) 1.222 2.020 ( 0.000 0.866 0.000) 0.866 2.040 ( 0.000 -1.350 0.000) 1.350 2.084 ( 0.000 1.282 0.000) 1.282 2.097 ( 0.000 -0.300 0.000) 0.300 2.130 ( 0.000 -1.615 0.000) 1.615 2.145 ( 0.000 1.047 0.000) 1.047 2.170 ( 0.000 -8.087 0.000) 8.087 2.198 ( 0.000 -4.411 0.000) 4.411 2.215 ( 0.000 2.029 0.000) 2.029 2.217 ( -0.000 -4.016 0.000) 4.016 2.243 ( 0.000 -0.882 0.000) 0.882 2.252 ( -0.000 1.567 0.000) 1.567 2.259 ( -0.000 0.628 0.000) 0.628 2.294 ( 0.000 -1.508 0.000) 1.508 2.307 ( 0.000 -0.294 0.000) 0.294 2.327 ( 0.000 -0.641 0.000) 0.641 2.333 ( -0.000 1.002 0.000) 1.002 2.346 ( 0.000 -1.055 0.000) 1.055 2.364 ( -0.000 -2.352 0.000) 2.352 2.369 ( 0.000 0.907 0.000) 0.907 2.380 ( 0.000 -0.821 0.000) 0.821 2.430 ( 0.000 -0.079 0.000) 0.079 2.431 ( 0.000 -0.476 0.000) 0.476 2.456 ( 0.000 1.340 0.000) 1.340 2.468 ( 0.000 -1.069 0.000) 1.069 2.487 ( 0.000 2.152 0.000) 2.152 2.489 ( -0.000 2.851 0.000) 2.851 2.522 ( 0.000 0.170 0.000) 0.170 2.525 ( 0.000 0.136 0.000) 0.136 2.541 ( 0.000 -0.663 0.000) 0.663 2.550 ( 0.000 1.220 0.000) 1.220 2.564 ( 0.000 -2.601 0.000) 2.601 2.585 ( -0.000 -0.593 0.000) 0.593 2.594 ( 0.000 2.657 0.000) 2.657 2.612 ( 0.000 -0.329 0.000) 0.329 2.617 ( 0.000 0.667 0.000) 0.667 2.625 ( 0.000 0.166 0.000) 0.166 2.648 ( 0.000 -2.045 0.000) 2.045 2.654 ( 0.000 1.445 0.000) 1.445 2.668 ( 0.000 -0.056 0.000) 0.056 2.700 ( 0.000 -1.209 0.000) 1.209 2.722 ( 0.000 1.036 0.000) 1.036 2.734 ( 0.000 -2.712 0.000) 2.712 2.747 ( -0.000 -1.228 0.000) 1.228 2.769 ( 0.000 -1.832 0.000) 1.832 2.774 ( -0.000 -1.820 0.000) 1.820 2.782 ( 0.000 -2.273 0.000) 2.273 2.785 ( 0.000 -2.153 0.000) 2.153 2.808 ( 0.000 -0.748 0.000) 0.748 2.813 ( 0.000 -3.107 0.000) 3.107 2.831 ( 0.000 -2.111 0.000) 2.111 2.875 ( 0.000 0.708 0.000) 0.708 2.897 ( 0.000 0.718 0.000) 0.718 2.901 ( 0.000 1.055 0.000) 1.055 2.911 ( 0.000 0.599 0.000) 0.599 2.946 ( 0.000 0.947 0.000) 0.947 2.951 ( 0.000 0.823 0.000) 0.823 2.961 ( 0.000 2.634 0.000) 2.634 2.982 ( -0.000 1.019 0.000) 1.019 3.008 ( 0.000 2.743 0.000) 2.743 3.044 ( 0.000 -1.672 0.000) 1.672 3.052 ( 0.000 -1.650 0.000) 1.650 3.068 ( 0.000 0.408 0.000) 0.408 3.086 ( 0.000 1.139 0.000) 1.139 3.099 ( 0.000 0.131 0.000) 0.131 3.103 ( 0.000 0.681 0.000) 0.681 3.133 ( 0.000 -0.603 0.000) 0.603 3.153 ( 0.000 -0.195 0.000) 0.195 3.156 ( 0.000 0.198 0.000) 0.198 3.166 ( 0.000 0.031 0.000) 0.031 3.182 ( 0.000 -1.829 0.000) 1.829 3.189 ( 0.000 -1.684 0.000) 1.684 3.199 ( 0.000 0.899 0.000) 0.899 3.209 ( 0.000 -0.275 0.000) 0.275 3.224 ( 0.000 2.007 0.000) 2.007 3.241 ( -0.000 0.362 0.000) 0.362 3.249 ( 0.000 1.117 0.000) 1.117 3.257 ( 0.000 -1.279 0.000) 1.279 3.265 ( -0.000 -1.447 0.000) 1.447 3.273 ( 0.000 -0.158 0.000) 0.158 3.286 ( -0.000 2.902 0.000) 2.902 3.316 ( 0.000 3.725 0.000) 3.725 3.350 ( 0.000 -1.866 0.000) 1.866 3.363 ( 0.000 1.142 0.000) 1.142 3.369 ( -0.000 0.163 0.000) 0.163 3.385 ( 0.000 0.090 0.000) 0.090 3.397 ( 0.000 -1.269 0.000) 1.269 3.404 ( 0.000 1.921 0.000) 1.921 3.420 ( -0.000 -0.186 0.000) 0.186 3.438 ( 0.000 0.429 0.000) 0.429 3.442 ( 0.000 1.188 0.000) 1.188 3.451 ( 0.000 0.625 0.000) 0.625 3.490 ( -0.000 -1.974 0.000) 1.974 3.493 ( 0.000 -1.883 0.000) 1.883 3.511 ( 0.000 -1.824 0.000) 1.824 3.549 ( 0.000 1.721 0.000) 1.721 3.641 ( 0.000 -3.393 0.000) 3.393 3.644 ( -0.000 -3.117 0.000) 3.117 3.699 ( 0.000 1.995 0.000) 1.995 3.704 ( -0.000 -1.016 0.000) 1.016 3.715 ( 0.000 1.758 0.000) 1.758 3.741 ( 0.000 2.099 0.000) 2.099 3.754 ( 0.000 1.069 0.000) 1.069 3.789 ( 0.000 -1.121 0.000) 1.121 3.791 ( 0.000 -1.759 0.000) 1.759 3.829 ( 0.000 -1.739 0.000) 1.739 3.839 ( 0.000 -1.141 0.000) 1.141 3.861 ( 0.000 -0.314 0.000) 0.314 3.870 ( 0.000 -0.424 0.000) 0.424 3.877 ( 0.000 0.548 0.000) 0.548 3.896 ( 0.000 0.937 0.000) 0.937 3.897 ( -0.000 0.500 0.000) 0.500 3.903 ( 0.000 1.074 0.000) 1.074 3.913 ( 0.000 1.660 0.000) 1.660 3.931 ( -0.000 1.745 0.000) 1.745 3.933 ( 0.000 -0.255 0.000) 0.255 3.941 ( 0.000 1.496 0.000) 1.496 3.966 ( 0.000 1.668 0.000) 1.668 3.969 ( -0.000 0.610 0.000) 0.610 3.972 ( 0.000 0.806 0.000) 0.806 4.006 ( -0.000 -1.030 0.000) 1.030 4.012 ( 0.000 -0.607 0.000) 0.607 5.690 ( -0.000 0.084 0.000) 0.084 5.690 ( 0.000 0.084 0.000) 0.084 5.732 ( 0.000 0.075 0.000) 0.075 5.733 ( 0.000 0.161 0.000) 0.161 5.737 ( -0.000 -0.074 0.000) 0.074 5.737 ( 0.000 -0.003 0.000) 0.003 5.744 ( 0.000 0.104 0.000) 0.104 5.744 ( 0.000 0.149 0.000) 0.149 6.760 ( 0.000 -0.120 0.000) 0.120 6.765 ( 0.000 0.049 0.000) 0.049 6.766 ( -0.000 0.548 0.000) 0.548 6.770 ( 0.000 0.342 0.000) 0.342 6.777 ( 0.000 -0.284 0.000) 0.284 6.781 ( 0.000 -0.336 0.000) 0.336 6.795 ( 0.000 0.749 0.000) 0.749 6.796 ( -0.000 -0.112 0.000) 0.112 6.805 ( 0.000 -0.143 0.000) 0.143 6.816 ( -0.000 1.246 0.000) 1.246 6.820 ( 0.000 0.456 0.000) 0.456 6.837 ( 0.000 1.214 0.000) 1.214 6.839 ( 0.000 -0.285 0.000) 0.285 6.840 ( -0.000 0.469 0.000) 0.469 6.848 ( 0.000 -0.003 0.000) 0.003 6.871 ( -0.000 1.673 0.000) 1.673 6.881 ( 0.000 0.147 0.000) 0.147 6.904 ( 0.000 1.917 0.000) 1.917 6.952 ( 0.000 -1.277 0.000) 1.277 6.966 ( 0.000 0.166 0.000) 0.166 7.044 ( 0.000 -1.216 0.000) 1.216 7.047 ( 0.000 -1.020 0.000) 1.020 7.061 ( -0.000 -2.425 0.000) 2.425 7.062 ( 0.000 -2.187 0.000) 2.187 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 0.000) 0.000 0.944 ( -0.000 -0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 1.099 ( -0.000 -0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.401 ( -0.000 -0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.592 ( -0.000 -0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.625 ( -0.000 -0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.689 ( -0.000 -0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.719 ( -0.000 -0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.736 ( -0.000 -0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.750 ( -0.000 -0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.009 ( -0.000 -0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.242 ( -0.000 -0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.248 ( -0.000 -0.000 0.000) 0.000 2.298 ( -0.000 -0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.572 ( -0.000 -0.000 0.000) 0.000 2.572 ( -0.000 -0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.672 ( -0.000 -0.000 0.000) 0.000 2.680 ( -0.000 -0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.709 ( -0.000 -0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.766 ( -0.000 -0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.899 ( -0.000 -0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 2.988 ( -0.000 -0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.174 ( -0.000 -0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.237 ( -0.000 -0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.311 ( -0.000 -0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.379 ( -0.000 -0.000 0.000) 0.000 3.423 ( -0.000 -0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.449 ( -0.000 -0.000 0.000) 0.000 3.465 ( -0.000 -0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.593 ( -0.000 -0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.755 ( -0.000 -0.000 0.000) 0.000 3.755 ( -0.000 -0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.865 ( -0.000 -0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.901 ( -0.000 -0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.982 ( -0.000 -0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.984 ( -0.000 -0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.734 ( 0.000 0.000 0.000) 0.000 5.735 ( 0.000 0.000 0.000) 0.000 5.735 ( 0.000 0.000 0.000) 0.000 5.737 ( -0.000 -0.000 0.000) 0.000 5.745 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 6.766 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.778 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 6.829 ( 0.000 0.000 0.000) 0.000 6.829 ( 0.000 0.000 0.000) 0.000 6.833 ( -0.000 -0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.886 ( 0.000 0.000 0.000) 0.000 6.894 ( 0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 7.029 ( -0.000 -0.000 0.000) 0.000 7.029 ( 0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.038 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 11.305 11.305 11.305) 19.580 0.679 ( 11.305 11.305 11.305) 19.580 0.969 ( 2.270 2.270 2.270) 3.932 0.969 ( 2.270 2.270 2.270) 3.932 1.026 ( 3.734 3.734 3.734) 6.467 1.073 ( 15.786 15.786 15.786) 27.343 1.120 ( 3.542 3.542 3.542) 6.134 1.120 ( 3.542 3.542 3.542) 6.134 1.142 ( 5.056 5.056 5.056) 8.757 1.252 ( -0.035 -0.035 -0.035) 0.061 1.276 ( 1.153 1.153 1.153) 1.997 1.276 ( 1.153 1.153 1.153) 1.997 1.347 ( 1.500 1.500 1.500) 2.598 1.352 ( -1.168 -1.168 -1.168) 2.024 1.352 ( -1.168 -1.168 -1.168) 2.024 1.416 ( -0.649 -0.649 -0.649) 1.125 1.416 ( -0.649 -0.649 -0.649) 1.125 1.456 ( -0.392 -0.392 -0.392) 0.680 1.492 ( -0.112 -0.112 -0.112) 0.193 1.492 ( -0.112 -0.112 -0.112) 0.193 1.492 ( -0.006 -0.006 -0.006) 0.010 1.529 ( -0.433 -0.433 -0.433) 0.750 1.529 ( -0.433 -0.433 -0.433) 0.750 1.546 ( -1.979 -1.979 -1.979) 3.427 1.552 ( -1.071 -1.071 -1.071) 1.856 1.552 ( -1.071 -1.071 -1.071) 1.856 1.600 ( -1.809 -1.809 -1.809) 3.133 1.600 ( -1.809 -1.809 -1.809) 3.133 1.617 ( -1.143 -1.143 -1.143) 1.980 1.619 ( -0.570 -0.570 -0.570) 0.988 1.625 ( -0.386 -0.386 -0.386) 0.668 1.625 ( -0.386 -0.386 -0.386) 0.668 1.652 ( -0.834 -0.834 -0.834) 1.444 1.669 ( -1.358 -1.358 -1.358) 2.352 1.669 ( -1.358 -1.358 -1.358) 2.352 1.713 ( -0.990 -0.990 -0.990) 1.715 1.716 ( 1.942 1.942 1.942) 3.363 1.724 ( -1.513 -1.513 -1.513) 2.621 1.724 ( -1.513 -1.513 -1.513) 2.621 1.733 ( -0.404 -0.404 -0.404) 0.700 1.733 ( -0.404 -0.404 -0.404) 0.700 1.747 ( -1.898 -1.898 -1.898) 3.287 1.757 ( -2.519 -2.519 -2.519) 4.362 1.768 ( -1.999 -1.999 -1.999) 3.462 1.768 ( -1.999 -1.999 -1.999) 3.462 1.789 ( -0.984 -0.984 -0.984) 1.705 1.789 ( -0.984 -0.984 -0.984) 1.705 1.826 ( 0.859 0.859 0.859) 1.489 1.826 ( 0.859 0.859 0.859) 1.489 1.852 ( 0.059 0.059 0.059) 0.103 1.868 ( 0.560 0.560 0.560) 0.969 1.868 ( 0.560 0.560 0.560) 0.969 1.889 ( -0.318 -0.318 -0.318) 0.551 1.889 ( -0.318 -0.318 -0.318) 0.551 1.921 ( 0.369 0.369 0.369) 0.639 1.951 ( 0.330 0.330 0.330) 0.571 1.951 ( 0.330 0.330 0.330) 0.571 1.967 ( 0.511 0.511 0.511) 0.886 2.009 ( -0.815 -0.815 -0.815) 1.412 2.009 ( -0.815 -0.815 -0.815) 1.412 2.017 ( 1.061 1.061 1.061) 1.838 2.017 ( 1.061 1.061 1.061) 1.838 2.030 ( 1.536 1.536 1.536) 2.661 2.070 ( 0.354 0.354 0.354) 0.613 2.095 ( -1.368 -1.368 -1.368) 2.369 2.095 ( -1.368 -1.368 -1.368) 2.369 2.129 ( -1.852 -1.852 -1.852) 3.207 2.135 ( -0.083 -0.083 -0.083) 0.144 2.139 ( 0.335 0.335 0.335) 0.581 2.139 ( 0.335 0.335 0.335) 0.581 2.156 ( 1.682 1.682 1.682) 2.914 2.221 ( 0.339 0.339 0.339) 0.586 2.221 ( 0.339 0.339 0.339) 0.586 2.248 ( 1.934 1.934 1.934) 3.349 2.273 ( 2.606 2.606 2.606) 4.513 2.301 ( -0.640 -0.640 -0.640) 1.109 2.301 ( -0.640 -0.640 -0.640) 1.109 2.328 ( 0.707 0.707 0.707) 1.225 2.328 ( 0.707 0.707 0.707) 1.225 2.351 ( -0.855 -0.855 -0.855) 1.481 2.373 ( -2.395 -2.395 -2.395) 4.149 2.397 ( -0.897 -0.897 -0.897) 1.554 2.397 ( -0.897 -0.897 -0.897) 1.554 2.400 ( 1.152 1.152 1.152) 1.995 2.400 ( 1.152 1.152 1.152) 1.995 2.453 ( 0.316 0.316 0.316) 0.548 2.463 ( -2.329 -2.329 -2.329) 4.035 2.463 ( -2.329 -2.329 -2.329) 4.035 2.464 ( -1.355 -1.355 -1.355) 2.347 2.496 ( -0.376 -0.376 -0.376) 0.651 2.496 ( -0.376 -0.376 -0.376) 0.651 2.557 ( 0.173 0.173 0.173) 0.300 2.557 ( 0.173 0.173 0.173) 0.300 2.573 ( -0.259 -0.259 -0.259) 0.448 2.583 ( -0.642 -0.642 -0.642) 1.111 2.588 ( 0.240 0.240 0.240) 0.415 2.588 ( 0.240 0.240 0.240) 0.415 2.614 ( -0.267 -0.267 -0.267) 0.462 2.614 ( -0.267 -0.267 -0.267) 0.462 2.655 ( -2.494 -2.494 -2.494) 4.321 2.657 ( 1.926 1.926 1.926) 3.336 2.674 ( 0.779 0.779 0.779) 1.350 2.674 ( 0.779 0.779 0.779) 1.350 2.693 ( -2.398 -2.398 -2.398) 4.154 2.739 ( -0.899 -0.899 -0.899) 1.557 2.739 ( -0.899 -0.899 -0.899) 1.557 2.772 ( -0.922 -0.922 -0.922) 1.597 2.772 ( -0.922 -0.922 -0.922) 1.597 2.785 ( -2.548 -2.548 -2.548) 4.412 2.816 ( -2.278 -2.278 -2.278) 3.946 2.816 ( -2.278 -2.278 -2.278) 3.946 2.818 ( -1.352 -1.352 -1.352) 2.342 2.874 ( 0.263 0.263 0.263) 0.455 2.882 ( -0.197 -0.197 -0.197) 0.341 2.882 ( -0.197 -0.197 -0.197) 0.341 2.896 ( 0.725 0.725 0.725) 1.256 2.925 ( 1.530 1.530 1.530) 2.650 2.925 ( 1.530 1.530 1.530) 2.650 2.942 ( -1.936 -1.936 -1.936) 3.353 2.985 ( -0.516 -0.516 -0.516) 0.893 2.990 ( 1.109 1.109 1.109) 1.920 2.990 ( 1.109 1.109 1.109) 1.920 3.058 ( 0.992 0.992 0.992) 1.717 3.058 ( 0.992 0.992 0.992) 1.717 3.081 ( -0.870 -0.870 -0.870) 1.506 3.081 ( -0.870 -0.870 -0.870) 1.506 3.082 ( 0.941 0.941 0.941) 1.630 3.095 ( -1.744 -1.744 -1.744) 3.021 3.116 ( 0.205 0.205 0.205) 0.356 3.127 ( -1.328 -1.328 -1.328) 2.300 3.127 ( -1.328 -1.328 -1.328) 2.300 3.164 ( 1.216 1.216 1.216) 2.107 3.184 ( 0.510 0.510 0.510) 0.883 3.184 ( 0.510 0.510 0.510) 0.883 3.218 ( -1.293 -1.293 -1.293) 2.240 3.220 ( -0.046 -0.046 -0.046) 0.080 3.220 ( -0.046 -0.046 -0.046) 0.080 3.244 ( 0.728 0.728 0.728) 1.260 3.244 ( 0.728 0.728 0.728) 1.260 3.264 ( 0.740 0.740 0.740) 1.282 3.273 ( 0.778 0.778 0.778) 1.347 3.277 ( 1.267 1.267 1.267) 2.194 3.277 ( 1.267 1.267 1.267) 2.194 3.346 ( -0.659 -0.659 -0.659) 1.141 3.346 ( -0.659 -0.659 -0.659) 1.141 3.362 ( -1.095 -1.095 -1.095) 1.897 3.373 ( 0.945 0.945 0.945) 1.637 3.387 ( 1.120 1.120 1.120) 1.940 3.387 ( 1.120 1.120 1.120) 1.940 3.415 ( 0.172 0.172 0.172) 0.298 3.415 ( 0.172 0.172 0.172) 0.298 3.455 ( 0.185 0.185 0.185) 0.320 3.455 ( 0.185 0.185 0.185) 0.320 3.463 ( 0.752 0.752 0.752) 1.302 3.506 ( -0.991 -0.991 -0.991) 1.716 3.506 ( -0.991 -0.991 -0.991) 1.716 3.552 ( -0.007 -0.007 -0.007) 0.012 3.552 ( -0.007 -0.007 -0.007) 0.012 3.562 ( -2.625 -2.625 -2.625) 4.547 3.651 ( -1.045 -1.045 -1.045) 1.810 3.692 ( 1.292 1.292 1.292) 2.238 3.692 ( 1.292 1.292 1.292) 2.238 3.707 ( 1.461 1.461 1.461) 2.531 3.738 ( -1.429 -1.429 -1.429) 2.475 3.772 ( 1.306 1.306 1.306) 2.262 3.772 ( 1.306 1.306 1.306) 2.262 3.804 ( 0.009 0.009 0.009) 0.016 3.804 ( 0.009 0.009 0.009) 0.016 3.851 ( -0.630 -0.630 -0.630) 1.092 3.851 ( -0.630 -0.630 -0.630) 1.092 3.872 ( -0.255 -0.255 -0.255) 0.442 3.872 ( -0.255 -0.255 -0.255) 0.442 3.875 ( 0.445 0.445 0.445) 0.770 3.890 ( 0.332 0.332 0.332) 0.575 3.908 ( 0.741 0.741 0.741) 1.284 3.913 ( 0.943 0.943 0.943) 1.633 3.913 ( 0.943 0.943 0.943) 1.633 3.947 ( -0.893 -0.893 -0.893) 1.547 3.957 ( -0.043 -0.043 -0.043) 0.074 3.957 ( -0.043 -0.043 -0.043) 0.074 3.979 ( 0.937 0.937 0.937) 1.623 3.979 ( 0.937 0.937 0.937) 1.623 4.018 ( -0.491 -0.491 -0.491) 0.850 4.032 ( -0.610 -0.610 -0.610) 1.057 5.689 ( 0.153 0.153 0.153) 0.265 5.689 ( 0.080 0.080 0.080) 0.138 5.734 ( 0.086 0.086 0.086) 0.149 5.734 ( 0.086 0.086 0.086) 0.149 5.736 ( 0.222 0.222 0.222) 0.385 5.740 ( 0.011 0.011 0.011) 0.019 5.744 ( 0.042 0.042 0.042) 0.072 5.744 ( 0.042 0.042 0.042) 0.072 6.755 ( 0.719 0.719 0.719) 1.246 6.755 ( 0.719 0.719 0.719) 1.246 6.772 ( 0.427 0.427 0.427) 0.740 6.772 ( 0.427 0.427 0.427) 0.740 6.779 ( 0.168 0.168 0.168) 0.292 6.785 ( 0.677 0.677 0.677) 1.173 6.798 ( 0.227 0.227 0.227) 0.393 6.798 ( 0.227 0.227 0.227) 0.393 6.804 ( 0.120 0.120 0.120) 0.208 6.813 ( -0.210 -0.210 -0.210) 0.364 6.813 ( -0.210 -0.210 -0.210) 0.364 6.841 ( 0.139 0.139 0.139) 0.240 6.841 ( 0.139 0.139 0.139) 0.240 6.842 ( 0.161 0.161 0.161) 0.279 6.868 ( -0.300 -0.300 -0.300) 0.520 6.868 ( -0.300 -0.300 -0.300) 0.520 6.893 ( 0.562 0.562 0.562) 0.974 6.921 ( 0.774 0.774 0.774) 1.341 6.934 ( 0.538 0.538 0.538) 0.932 6.934 ( 0.538 0.538 0.538) 0.932 7.040 ( -1.192 -1.192 -1.192) 2.065 7.059 ( -1.668 -1.668 -1.668) 2.888 7.059 ( -1.582 -1.582 -1.582) 2.740 7.059 ( -1.582 -1.582 -1.582) 2.740 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -8.725 9.632 9.632) 16.177 0.840 ( 8.725 9.632 9.632) 16.177 0.926 ( -10.198 10.595 10.595) 18.125 0.926 ( 10.198 10.595 10.595) 18.125 1.094 ( -1.625 1.135 1.135) 2.284 1.094 ( 1.625 1.135 1.135) 2.284 1.209 ( -1.535 -0.206 -0.206) 1.562 1.209 ( 1.535 -0.206 -0.206) 1.562 1.297 ( -0.114 -1.457 -1.457) 2.063 1.297 ( 0.114 -1.457 -1.457) 2.063 1.313 ( -1.168 -0.617 -0.617) 1.458 1.313 ( 1.168 -0.617 -0.617) 1.458 1.344 ( -3.118 1.826 1.826) 4.049 1.344 ( 3.118 1.826 1.826) 4.049 1.415 ( -1.772 1.216 1.216) 2.470 1.415 ( 1.772 1.216 1.216) 2.470 1.443 ( -2.487 0.821 0.821) 2.745 1.443 ( 2.487 0.821 0.821) 2.745 1.454 ( -5.957 -1.764 -1.764) 6.458 1.454 ( 5.957 -1.764 -1.764) 6.458 1.508 ( -1.856 -2.963 -2.963) 4.584 1.508 ( 1.856 -2.963 -2.963) 4.584 1.524 ( -0.013 -0.912 -0.912) 1.289 1.524 ( 0.013 -0.912 -0.912) 1.289 1.542 ( -2.263 0.912 0.912) 2.604 1.542 ( 2.263 0.912 0.912) 2.604 1.576 ( -2.773 1.338 1.338) 3.357 1.576 ( 2.773 1.338 1.338) 3.357 1.612 ( -4.139 1.487 1.487) 4.643 1.612 ( 4.139 1.487 1.487) 4.643 1.634 ( -0.719 -1.779 -1.779) 2.617 1.634 ( 0.719 -1.779 -1.779) 2.617 1.650 ( -0.993 0.111 0.111) 1.005 1.650 ( 0.993 0.111 0.111) 1.005 1.668 ( -0.718 -1.802 -1.802) 2.647 1.668 ( 0.718 -1.802 -1.802) 2.647 1.673 ( -1.846 -0.634 -0.634) 2.053 1.673 ( 1.846 -0.634 -0.634) 2.053 1.702 ( -2.350 -1.529 -1.529) 3.193 1.702 ( 2.350 -1.529 -1.529) 3.193 1.729 ( -1.226 -0.570 -0.570) 1.467 1.729 ( 1.226 -0.570 -0.570) 1.467 1.742 ( -0.730 -0.485 -0.485) 1.002 1.742 ( 0.730 -0.485 -0.485) 1.002 1.765 ( -0.378 0.107 0.107) 0.407 1.765 ( 0.378 0.107 0.107) 0.407 1.792 ( -1.268 0.567 0.567) 1.500 1.792 ( 1.268 0.567 0.567) 1.500 1.850 ( -0.809 0.327 0.327) 0.932 1.850 ( 0.809 0.327 0.327) 0.932 1.862 ( -0.012 1.689 1.689) 2.389 1.862 ( 0.012 1.689 1.689) 2.389 1.885 ( -0.147 1.342 1.342) 1.903 1.885 ( 0.147 1.342 1.342) 1.903 1.923 ( -1.999 1.183 1.183) 2.607 1.923 ( 1.999 1.183 1.183) 2.607 1.963 ( -0.782 -0.160 -0.160) 0.814 1.963 ( 0.782 -0.160 -0.160) 0.814 1.985 ( -1.394 0.328 0.328) 1.469 1.985 ( 1.394 0.328 0.328) 1.469 2.016 ( -0.734 0.169 0.169) 0.772 2.016 ( 0.734 0.169 0.169) 0.772 2.054 ( -1.141 0.469 0.469) 1.320 2.054 ( 1.141 0.469 0.469) 1.320 2.091 ( -1.579 1.514 1.514) 2.660 2.091 ( 1.579 1.514 1.514) 2.660 2.145 ( -0.007 0.476 0.476) 0.673 2.145 ( 0.007 0.476 0.476) 0.673 2.202 ( -0.610 -1.166 -1.166) 1.759 2.202 ( 0.610 -1.166 -1.166) 1.759 2.215 ( -3.161 -1.314 -1.314) 3.667 2.215 ( 3.161 -1.314 -1.314) 3.667 2.231 ( -0.217 -2.195 -2.195) 3.112 2.231 ( 0.217 -2.195 -2.195) 3.112 2.270 ( -2.539 -1.109 -1.109) 2.984 2.270 ( 2.539 -1.109 -1.109) 2.984 2.307 ( -2.658 0.528 0.528) 2.761 2.307 ( 2.658 0.528 0.528) 2.761 2.335 ( -0.897 0.450 0.450) 1.101 2.335 ( 0.897 0.450 0.450) 1.101 2.373 ( -0.658 -0.149 -0.149) 0.691 2.373 ( 0.658 -0.149 -0.149) 0.691 2.390 ( -1.752 0.591 0.591) 1.941 2.390 ( 1.752 0.591 0.591) 1.941 2.430 ( -0.267 -1.871 -1.871) 2.659 2.430 ( 0.267 -1.871 -1.871) 2.659 2.444 ( -0.006 -0.593 -0.593) 0.839 2.444 ( 0.006 -0.593 -0.593) 0.839 2.503 ( -1.730 0.150 0.150) 1.743 2.503 ( 1.730 0.150 0.150) 1.743 2.518 ( -3.654 -0.735 -0.735) 3.799 2.518 ( 3.654 -0.735 -0.735) 3.799 2.558 ( -0.045 -0.098 -0.098) 0.146 2.558 ( 0.045 -0.098 -0.098) 0.146 2.576 ( -0.274 -0.786 -0.786) 1.145 2.576 ( 0.274 -0.786 -0.786) 1.145 2.611 ( -2.454 -1.173 -1.173) 2.962 2.611 ( 2.454 -1.173 -1.173) 2.962 2.629 ( -1.341 -0.475 -0.475) 1.499 2.629 ( 1.341 -0.475 -0.475) 1.499 2.662 ( -2.878 -0.371 -0.371) 2.925 2.662 ( 2.878 -0.371 -0.371) 2.925 2.694 ( -1.717 -0.757 -0.757) 2.023 2.694 ( 1.717 -0.757 -0.757) 2.023 2.726 ( -1.422 -1.763 -1.763) 2.870 2.726 ( 1.422 -1.763 -1.763) 2.870 2.742 ( -1.281 -0.912 -0.912) 1.818 2.742 ( 1.281 -0.912 -0.912) 1.818 2.782 ( -0.694 -2.250 -2.250) 3.257 2.782 ( 0.694 -2.250 -2.250) 3.257 2.790 ( -0.010 -2.237 -2.237) 3.164 2.790 ( 0.010 -2.237 -2.237) 3.164 2.862 ( -0.104 1.247 1.247) 1.766 2.862 ( 0.104 1.247 1.247) 1.766 2.901 ( -0.129 0.862 0.862) 1.226 2.901 ( 0.129 0.862 0.862) 1.226 2.938 ( -0.074 0.728 0.728) 1.033 2.938 ( 0.074 0.728 0.728) 1.033 2.958 ( -0.941 -0.214 -0.214) 0.988 2.958 ( 0.941 -0.214 -0.214) 0.988 3.018 ( -1.449 1.103 1.103) 2.129 3.018 ( 1.449 1.103 1.103) 2.129 3.044 ( -0.023 -0.214 -0.214) 0.304 3.044 ( 0.023 -0.214 -0.214) 0.304 3.061 ( -0.114 -0.502 -0.502) 0.719 3.061 ( 0.114 -0.502 -0.502) 0.719 3.095 ( -0.000 -0.594 -0.594) 0.839 3.095 ( 0.000 -0.594 -0.594) 0.839 3.124 ( -0.467 -1.637 -1.637) 2.361 3.124 ( 0.467 -1.637 -1.637) 2.361 3.156 ( -2.395 -1.516 -1.516) 3.215 3.156 ( 2.395 -1.516 -1.516) 3.215 3.184 ( -0.731 -0.401 -0.401) 0.925 3.184 ( 0.731 -0.401 -0.401) 0.925 3.208 ( -2.445 2.317 2.317) 4.089 3.208 ( 2.445 2.317 2.317) 4.089 3.223 ( -0.005 -1.873 -1.873) 2.649 3.223 ( 0.005 -1.873 -1.873) 2.649 3.266 ( -0.695 0.886 0.886) 1.433 3.266 ( 0.695 0.886 0.886) 1.433 3.288 ( -0.233 1.856 1.856) 2.635 3.288 ( 0.233 1.856 1.856) 2.635 3.323 ( -0.265 1.606 1.606) 2.287 3.323 ( 0.265 1.606 1.606) 2.287 3.361 ( -0.050 -0.190 -0.190) 0.274 3.361 ( 0.050 -0.190 -0.190) 0.274 3.378 ( -2.354 1.429 1.429) 3.103 3.378 ( 2.354 1.429 1.429) 3.103 3.414 ( -2.187 1.110 1.110) 2.692 3.414 ( 2.187 1.110 1.110) 2.692 3.434 ( -0.545 0.472 0.472) 0.862 3.434 ( 0.545 0.472 0.472) 0.862 3.463 ( -0.685 0.717 0.717) 1.223 3.463 ( 0.685 0.717 0.717) 1.223 3.486 ( -0.984 -0.468 -0.468) 1.186 3.486 ( 0.984 -0.468 -0.468) 1.186 3.528 ( -0.163 -0.396 -0.396) 0.583 3.528 ( 0.163 -0.396 -0.396) 0.583 3.611 ( -2.896 -3.194 -3.194) 5.366 3.611 ( 2.896 -3.194 -3.194) 5.366 3.717 ( -0.420 1.336 1.336) 1.935 3.717 ( 0.420 1.336 1.336) 1.935 3.728 ( -0.574 0.896 0.896) 1.392 3.728 ( 0.574 0.896 0.896) 1.392 3.774 ( -0.027 1.256 1.256) 1.776 3.774 ( 0.027 1.256 1.256) 1.776 3.809 ( -0.029 -0.556 -0.556) 0.787 3.809 ( 0.029 -0.556 -0.556) 0.787 3.851 ( -0.023 -0.754 -0.754) 1.067 3.851 ( 0.023 -0.754 -0.754) 1.067 3.860 ( -0.103 -0.645 -0.645) 0.918 3.860 ( 0.103 -0.645 -0.645) 0.918 3.893 ( -0.118 -0.470 -0.470) 0.674 3.893 ( 0.118 -0.470 -0.470) 0.674 3.917 ( -0.625 0.360 0.360) 0.806 3.917 ( 0.625 0.360 0.360) 0.806 3.928 ( -1.029 0.027 0.027) 1.030 3.928 ( 1.029 0.027 0.027) 1.030 3.959 ( -0.888 0.549 0.549) 1.180 3.959 ( 0.888 0.549 0.549) 1.180 3.991 ( -0.324 1.417 1.417) 2.029 3.991 ( 0.324 1.417 1.417) 2.029 4.013 ( -1.093 0.025 0.025) 1.094 4.013 ( 1.093 0.025 0.025) 1.094 5.690 ( -0.017 0.067 0.067) 0.096 5.690 ( 0.017 0.067 0.067) 0.096 5.735 ( -0.000 0.184 0.184) 0.260 5.735 ( 0.000 0.184 0.184) 0.260 5.739 ( -0.096 0.126 0.126) 0.202 5.739 ( 0.096 0.126 0.126) 0.202 5.744 ( -0.023 0.050 0.050) 0.075 5.744 ( 0.023 0.050 0.050) 0.075 6.764 ( -0.000 0.344 0.344) 0.486 6.764 ( 0.000 0.344 0.344) 0.486 6.779 ( -0.040 0.491 0.491) 0.696 6.779 ( 0.040 0.491 0.491) 0.696 6.782 ( -0.536 0.522 0.522) 0.912 6.782 ( 0.536 0.522 0.522) 0.912 6.801 ( -0.168 0.482 0.482) 0.702 6.801 ( 0.168 0.482 0.482) 0.702 6.811 ( -0.002 0.082 0.082) 0.116 6.811 ( 0.002 0.082 0.082) 0.116 6.830 ( -1.334 0.184 0.184) 1.359 6.830 ( 1.334 0.184 0.184) 1.359 6.842 ( -0.051 0.068 0.068) 0.108 6.842 ( 0.051 0.068 0.068) 0.108 6.860 ( -0.436 0.119 0.119) 0.467 6.860 ( 0.436 0.119 0.119) 0.467 6.907 ( -0.824 1.283 1.283) 1.993 6.907 ( 0.824 1.283 1.283) 1.993 6.954 ( -0.019 -0.412 -0.412) 0.583 6.954 ( 0.019 -0.412 -0.412) 0.583 7.031 ( -0.114 -1.477 -1.477) 2.092 7.031 ( 0.114 -1.477 -1.477) 2.092 7.039 ( -0.679 -1.961 -1.961) 2.855 7.039 ( 0.679 -1.961 -1.961) 2.855 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 0.000 0.000 11.310) 11.310 1.012 ( 0.000 0.000 6.933) 6.933 1.012 ( 0.000 0.000 6.933) 6.933 1.031 ( -0.000 -0.000 14.576) 14.576 1.131 ( -0.000 -0.000 3.084) 3.084 1.131 ( 0.000 0.000 3.084) 3.084 1.147 ( 0.000 0.000 1.748) 1.748 1.185 ( 0.000 0.000 0.772) 0.772 1.208 ( 0.000 0.000 1.042) 1.042 1.314 ( 0.000 0.000 5.813) 5.813 1.327 ( 0.000 0.000 -5.307) 5.307 1.327 ( 0.000 0.000 -5.307) 5.307 1.372 ( 0.000 0.000 -1.232) 1.232 1.382 ( 0.000 0.000 -1.369) 1.369 1.382 ( 0.000 0.000 -1.369) 1.369 1.439 ( 0.000 0.000 1.145) 1.145 1.439 ( 0.000 0.000 1.145) 1.145 1.451 ( 0.000 0.000 -0.803) 0.803 1.453 ( -0.000 -0.000 -3.026) 3.026 1.462 ( 0.000 0.000 -3.552) 3.552 1.471 ( -0.000 -0.000 -0.117) 0.117 1.471 ( 0.000 0.000 -0.117) 0.117 1.523 ( 0.000 0.000 -3.006) 3.006 1.537 ( 0.000 0.000 -3.077) 3.077 1.561 ( 0.000 0.000 1.082) 1.082 1.571 ( 0.000 0.000 -0.528) 0.528 1.571 ( 0.000 0.000 -0.528) 0.528 1.577 ( -0.000 -0.000 -2.989) 2.989 1.603 ( 0.000 0.000 -6.173) 6.173 1.609 ( -0.000 -0.000 -2.048) 2.048 1.609 ( 0.000 0.000 -2.048) 2.048 1.619 ( 0.000 0.000 -1.044) 1.044 1.629 ( 0.000 0.000 -2.900) 2.900 1.629 ( 0.000 0.000 -2.900) 2.900 1.637 ( 0.000 0.000 -1.455) 1.455 1.645 ( 0.000 0.000 -3.229) 3.229 1.664 ( 0.000 0.000 -2.568) 2.568 1.675 ( 0.000 0.000 -1.811) 1.811 1.686 ( 0.000 0.000 -4.654) 4.654 1.686 ( 0.000 0.000 -4.654) 4.654 1.736 ( 0.000 0.000 2.137) 2.137 1.750 ( 0.000 0.000 2.388) 2.388 1.769 ( 0.000 0.000 1.197) 1.197 1.769 ( 0.000 0.000 1.197) 1.197 1.786 ( -0.000 -0.000 0.570) 0.570 1.797 ( 0.000 0.000 1.935) 1.935 1.816 ( 0.000 0.000 4.159) 4.159 1.831 ( 0.000 0.000 3.408) 3.408 1.835 ( -0.000 -0.000 4.702) 4.702 1.835 ( -0.000 -0.000 4.702) 4.702 1.892 ( 0.000 0.000 2.241) 2.241 1.899 ( -0.000 -0.000 2.906) 2.906 1.899 ( 0.000 0.000 2.906) 2.906 1.909 ( 0.000 0.000 5.881) 5.881 1.920 ( -0.000 -0.000 3.235) 3.235 1.920 ( 0.000 0.000 3.235) 3.235 1.941 ( -0.000 -0.000 1.719) 1.719 1.952 ( 0.000 0.000 1.242) 1.242 1.952 ( 0.000 0.000 1.242) 1.242 1.961 ( 0.000 0.000 1.945) 1.945 1.995 ( 0.000 0.000 0.401) 0.401 2.040 ( 0.000 0.000 -0.431) 0.431 2.045 ( 0.000 0.000 2.725) 2.725 2.045 ( 0.000 0.000 2.725) 2.725 2.078 ( 0.000 0.000 1.649) 1.649 2.102 ( 0.000 0.000 3.874) 3.874 2.102 ( 0.000 0.000 3.874) 3.874 2.120 ( 0.000 0.000 0.748) 0.748 2.153 ( 0.000 0.000 0.961) 0.961 2.182 ( 0.000 0.000 -2.321) 2.321 2.206 ( 0.000 0.000 -1.631) 1.631 2.230 ( 0.000 0.000 -1.498) 1.498 2.230 ( 0.000 0.000 -1.498) 1.498 2.262 ( 0.000 0.000 -2.296) 2.296 2.282 ( 0.000 0.000 -3.188) 3.188 2.304 ( 0.000 0.000 -1.738) 1.738 2.304 ( 0.000 0.000 -1.738) 1.738 2.321 ( -0.000 -0.000 -6.681) 6.681 2.325 ( 0.000 0.000 3.327) 3.327 2.334 ( 0.000 0.000 1.222) 1.222 2.334 ( 0.000 0.000 1.222) 1.222 2.392 ( 0.000 0.000 1.064) 1.064 2.394 ( -0.000 -0.000 -3.244) 3.244 2.394 ( 0.000 0.000 -3.244) 3.244 2.413 ( 0.000 0.000 1.783) 1.783 2.428 ( 0.000 0.000 -2.154) 2.154 2.440 ( 0.000 0.000 -3.709) 3.709 2.440 ( 0.000 0.000 -3.709) 3.709 2.500 ( -0.000 -0.000 2.692) 2.692 2.503 ( 0.000 0.000 -2.229) 2.229 2.503 ( 0.000 0.000 -2.229) 2.229 2.520 ( 0.000 0.000 1.144) 1.144 2.554 ( 0.000 0.000 -1.700) 1.700 2.560 ( -0.000 -0.000 -0.809) 0.809 2.582 ( 0.000 0.000 -0.289) 0.289 2.582 ( 0.000 0.000 -0.289) 0.289 2.599 ( 0.000 0.000 -1.204) 1.204 2.599 ( 0.000 0.000 -1.204) 1.204 2.621 ( 0.000 0.000 -0.405) 0.405 2.626 ( -0.000 -0.000 -3.403) 3.403 2.648 ( 0.000 0.000 -3.259) 3.259 2.660 ( 0.000 0.000 -4.456) 4.456 2.681 ( 0.000 0.000 0.666) 0.666 2.681 ( 0.000 0.000 0.666) 0.666 2.697 ( -0.000 -0.000 0.009) 0.009 2.697 ( 0.000 0.000 0.009) 0.009 2.728 ( 0.000 0.000 0.305) 0.305 2.739 ( 0.000 0.000 -2.357) 2.357 2.747 ( -0.000 -0.000 -2.262) 2.262 2.752 ( 0.000 0.000 -1.706) 1.706 2.752 ( 0.000 0.000 -1.706) 1.706 2.770 ( 0.000 0.000 -5.681) 5.681 2.853 ( 0.000 0.000 5.306) 5.306 2.907 ( 0.000 0.000 1.003) 1.003 2.914 ( 0.000 0.000 1.213) 1.213 2.914 ( 0.000 0.000 1.213) 1.213 2.932 ( 0.000 0.000 2.218) 2.218 2.941 ( 0.000 0.000 -0.819) 0.819 2.957 ( 0.000 0.000 -2.236) 2.236 2.957 ( 0.000 0.000 -2.236) 2.236 3.016 ( 0.000 0.000 1.496) 1.496 3.033 ( -0.000 -0.000 3.186) 3.186 3.041 ( 0.000 0.000 1.363) 1.363 3.041 ( 0.000 0.000 1.363) 1.363 3.073 ( 0.000 0.000 -3.012) 3.012 3.074 ( -0.000 -0.000 0.452) 0.452 3.074 ( -0.000 -0.000 0.452) 0.452 3.083 ( 0.000 0.000 -0.580) 0.580 3.115 ( 0.000 0.000 -1.964) 1.964 3.123 ( 0.000 0.000 -2.009) 2.009 3.129 ( 0.000 0.000 -2.970) 2.970 3.152 ( 0.000 0.000 -1.147) 1.147 3.152 ( 0.000 0.000 -1.147) 1.147 3.174 ( 0.000 0.000 -4.094) 4.094 3.199 ( 0.000 0.000 -3.866) 3.866 3.199 ( 0.000 0.000 -3.866) 3.866 3.243 ( 0.000 0.000 3.006) 3.006 3.258 ( 0.000 0.000 3.613) 3.613 3.258 ( 0.000 0.000 3.613) 3.613 3.267 ( -0.000 -0.000 0.657) 0.657 3.289 ( 0.000 0.000 1.089) 1.089 3.322 ( 0.000 0.000 1.675) 1.675 3.322 ( 0.000 0.000 1.675) 1.675 3.345 ( 0.000 0.000 -2.846) 2.846 3.357 ( 0.000 0.000 4.302) 4.302 3.377 ( 0.000 0.000 2.877) 2.877 3.403 ( 0.000 0.000 2.076) 2.076 3.403 ( 0.000 0.000 2.076) 2.076 3.433 ( 0.000 0.000 0.731) 0.731 3.433 ( 0.000 0.000 0.731) 0.731 3.444 ( 0.000 0.000 0.920) 0.920 3.453 ( 0.000 0.000 0.260) 0.260 3.453 ( 0.000 0.000 0.260) 0.260 3.468 ( 0.000 0.000 1.395) 1.395 3.468 ( -0.000 -0.000 0.346) 0.346 3.487 ( 0.000 0.000 1.624) 1.624 3.494 ( 0.000 0.000 1.196) 1.196 3.549 ( 0.000 0.000 -3.618) 3.618 3.549 ( 0.000 0.000 -3.618) 3.618 3.578 ( -0.000 -0.000 -2.325) 2.325 3.734 ( 0.000 0.000 0.463) 0.463 3.743 ( 0.000 0.000 3.218) 3.218 3.750 ( 0.000 0.000 2.421) 2.421 3.767 ( 0.000 0.000 0.973) 0.973 3.767 ( 0.000 0.000 0.973) 0.973 3.781 ( 0.000 0.000 -0.220) 0.220 3.797 ( 0.000 0.000 1.689) 1.689 3.797 ( 0.000 0.000 1.689) 1.689 3.845 ( 0.000 0.000 -1.581) 1.581 3.849 ( 0.000 0.000 -1.373) 1.373 3.849 ( 0.000 0.000 -1.373) 1.373 3.851 ( -0.000 -0.000 -0.444) 0.444 3.889 ( 0.000 0.000 -1.778) 1.778 3.889 ( 0.000 0.000 -1.778) 1.778 3.908 ( 0.000 0.000 -1.574) 1.574 3.914 ( -0.000 -0.000 -3.224) 3.224 3.929 ( 0.000 0.000 0.698) 0.698 3.929 ( 0.000 0.000 0.698) 0.698 3.968 ( 0.000 0.000 1.763) 1.763 3.990 ( 0.000 0.000 0.276) 0.276 3.998 ( 0.000 0.000 0.981) 0.981 3.998 ( 0.000 0.000 0.981) 0.981 4.010 ( 0.000 0.000 0.906) 0.906 4.012 ( 0.000 0.000 1.001) 1.001 5.691 ( 0.000 0.000 0.053) 0.053 5.691 ( 0.000 0.000 0.053) 0.053 5.737 ( 0.000 0.000 0.304) 0.304 5.739 ( -0.090 -0.090 0.209) 0.244 5.739 ( 0.000 0.000 0.309) 0.309 5.739 ( 0.090 0.090 0.275) 0.303 5.745 ( 0.000 0.000 -0.086) 0.086 5.745 ( 0.000 0.000 -0.009) 0.009 6.770 ( 0.000 0.000 0.537) 0.537 6.772 ( 0.000 0.000 1.146) 1.146 6.780 ( 0.000 0.000 0.630) 0.630 6.780 ( 0.000 0.000 0.630) 0.630 6.788 ( 0.000 0.000 0.189) 0.189 6.795 ( 0.000 0.000 1.482) 1.482 6.795 ( 0.000 0.000 1.482) 1.482 6.814 ( 0.000 0.000 1.057) 1.057 6.818 ( 0.000 0.000 -1.519) 1.519 6.825 ( 0.000 0.000 -0.402) 0.402 6.825 ( 0.000 0.000 -0.402) 0.402 6.827 ( 0.000 0.000 1.502) 1.502 6.833 ( 0.000 0.000 0.080) 0.080 6.853 ( 0.000 0.000 -0.428) 0.428 6.853 ( 0.000 0.000 -0.428) 0.428 6.865 ( 0.000 0.000 -1.255) 1.255 6.927 ( 0.000 0.000 2.230) 2.230 6.933 ( 0.000 0.000 0.598) 0.598 6.933 ( 0.000 0.000 0.598) 0.598 6.962 ( 0.000 0.000 -0.504) 0.504 7.008 ( 0.000 0.000 -2.006) 2.006 7.008 ( 0.000 0.000 -2.006) 2.006 7.011 ( 0.000 0.000 -1.855) 1.855 7.017 ( 0.000 0.000 -2.020) 2.020 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -2.598 -2.598 -2.598) 4.501 1.176 ( -2.600 -2.600 -2.600) 4.504 1.176 ( -2.541 -2.541 -2.541) 4.400 1.176 ( 2.541 2.541 2.541) 4.400 1.176 ( 2.600 2.600 2.600) 4.504 1.176 ( 2.598 2.598 2.598) 4.501 1.178 ( -0.000 -0.000 -0.000) 0.000 1.178 ( -0.000 -0.000 -0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 0.000) 0.000 1.323 ( -4.384 -4.384 -4.384) 7.593 1.323 ( -4.388 -4.388 -4.388) 7.600 1.323 ( -4.272 -4.272 -4.272) 7.399 1.323 ( 4.272 4.272 4.272) 7.399 1.323 ( 4.388 4.388 4.388) 7.600 1.323 ( 4.384 4.384 4.384) 7.593 1.477 ( -1.185 -1.185 -1.185) 2.052 1.477 ( -1.189 -1.189 -1.189) 2.060 1.477 ( -0.071 -0.071 -0.071) 0.123 1.477 ( 0.071 0.071 0.071) 0.123 1.477 ( 1.189 1.189 1.189) 2.060 1.477 ( 1.185 1.185 1.185) 2.052 1.518 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.561 ( -1.434 -1.434 -1.434) 2.483 1.561 ( -1.397 -1.397 -1.397) 2.420 1.561 ( -1.315 -1.315 -1.315) 2.278 1.561 ( 1.315 1.315 1.315) 2.278 1.561 ( 1.397 1.397 1.397) 2.420 1.561 ( 1.434 1.434 1.434) 2.483 1.575 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.632 ( -0.947 -0.947 -0.947) 1.641 1.632 ( -0.959 -0.959 -0.959) 1.661 1.632 ( -0.788 -0.788 -0.788) 1.364 1.632 ( 0.788 0.788 0.788) 1.364 1.632 ( 0.959 0.959 0.959) 1.661 1.632 ( 0.947 0.947 0.947) 1.641 1.780 ( -0.851 -0.851 -0.851) 1.474 1.780 ( -0.860 -0.860 -0.860) 1.490 1.780 ( -0.721 -0.721 -0.721) 1.249 1.780 ( 0.721 0.721 0.721) 1.249 1.780 ( 0.860 0.860 0.860) 1.490 1.780 ( 0.851 0.851 0.851) 1.474 1.898 ( -1.628 -1.628 -1.628) 2.819 1.898 ( -1.640 -1.640 -1.640) 2.840 1.898 ( -0.195 -0.195 -0.195) 0.338 1.898 ( 0.195 0.195 0.195) 0.338 1.898 ( 1.640 1.640 1.640) 2.840 1.898 ( 1.628 1.628 1.628) 2.819 1.930 ( -0.000 -0.000 -0.000) 0.000 1.930 ( -0.000 -0.000 -0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 2.019 ( -1.244 -1.244 -1.244) 2.155 2.019 ( -1.250 -1.250 -1.250) 2.165 2.019 ( -1.145 -1.145 -1.145) 1.982 2.019 ( 1.145 1.145 1.145) 1.982 2.019 ( 1.250 1.250 1.250) 2.165 2.019 ( 1.244 1.244 1.244) 2.155 2.128 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.153 ( -3.175 -3.175 -3.175) 5.500 2.153 ( -2.055 -2.055 -2.055) 3.559 2.153 ( -1.863 -1.863 -1.863) 3.226 2.153 ( 1.863 1.863 1.863) 3.226 2.153 ( 2.055 2.055 2.055) 3.559 2.153 ( 3.175 3.175 3.175) 5.500 2.176 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.193 ( -0.901 -0.901 -0.901) 1.561 2.193 ( -0.921 -0.921 -0.921) 1.596 2.193 ( -0.548 -0.548 -0.548) 0.949 2.193 ( 0.548 0.548 0.548) 0.949 2.193 ( 0.921 0.921 0.921) 1.596 2.193 ( 0.901 0.901 0.901) 1.561 2.364 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.403 ( -1.340 -1.340 -1.340) 2.321 2.403 ( -1.343 -1.343 -1.343) 2.327 2.403 ( -1.275 -1.275 -1.275) 2.209 2.403 ( 1.275 1.275 1.275) 2.209 2.403 ( 1.343 1.343 1.343) 2.327 2.403 ( 1.340 1.340 1.340) 2.321 2.502 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.561 ( -0.595 -0.595 -0.595) 1.030 2.561 ( -0.561 -0.561 -0.561) 0.972 2.561 ( -0.513 -0.513 -0.513) 0.889 2.561 ( 0.513 0.513 0.513) 0.889 2.561 ( 0.561 0.561 0.561) 0.972 2.561 ( 0.595 0.595 0.595) 1.030 2.589 ( -0.879 -0.879 -0.879) 1.523 2.589 ( -0.898 -0.898 -0.898) 1.555 2.589 ( -0.578 -0.578 -0.578) 1.001 2.589 ( 0.578 0.578 0.578) 1.001 2.589 ( 0.898 0.898 0.898) 1.555 2.589 ( 0.879 0.879 0.879) 1.523 2.702 ( -0.000 -0.000 -0.000) 0.000 2.702 ( -0.000 -0.000 -0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.713 ( -0.342 -0.342 -0.342) 0.592 2.713 ( -0.346 -0.346 -0.346) 0.599 2.713 ( -0.069 -0.069 -0.069) 0.119 2.713 ( 0.069 0.069 0.069) 0.119 2.713 ( 0.346 0.346 0.346) 0.599 2.713 ( 0.342 0.342 0.342) 0.592 2.931 ( -0.000 -0.000 -0.000) 0.000 2.931 ( -0.000 -0.000 -0.000) 0.000 2.931 ( -1.057 -1.057 -1.057) 1.831 2.931 ( -1.080 -1.080 -1.080) 1.871 2.931 ( -0.520 -0.520 -0.520) 0.900 2.931 ( 0.520 0.520 0.520) 0.900 2.931 ( 1.080 1.080 1.080) 1.871 2.931 ( 1.057 1.057 1.057) 1.831 3.061 ( -1.299 -1.299 -1.299) 2.251 3.061 ( -1.084 -1.084 -1.084) 1.877 3.061 ( -0.957 -0.957 -0.957) 1.657 3.061 ( 0.957 0.957 0.957) 1.657 3.061 ( 1.084 1.084 1.084) 1.877 3.061 ( 1.299 1.299 1.299) 2.251 3.099 ( -1.326 -1.326 -1.326) 2.297 3.099 ( -1.327 -1.327 -1.327) 2.299 3.099 ( -1.291 -1.291 -1.291) 2.236 3.099 ( 1.291 1.291 1.291) 2.236 3.099 ( 1.327 1.327 1.327) 2.299 3.099 ( 1.326 1.326 1.326) 2.297 3.135 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.289 ( -1.086 -1.086 -1.086) 1.880 3.289 ( -0.949 -0.949 -0.949) 1.644 3.289 ( -0.844 -0.844 -0.844) 1.461 3.289 ( 0.844 0.844 0.844) 1.461 3.289 ( 0.949 0.949 0.949) 1.644 3.289 ( 1.086 1.086 1.086) 1.880 3.352 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.438 ( -1.788 -1.788 -1.788) 3.097 3.438 ( -1.130 -1.130 -1.130) 1.957 3.438 ( -1.030 -1.030 -1.030) 1.784 3.438 ( 1.030 1.030 1.030) 1.784 3.438 ( 1.130 1.130 1.130) 1.957 3.438 ( 1.788 1.788 1.788) 3.097 3.442 ( -0.000 -0.000 -0.000) 0.000 3.442 ( -0.000 -0.000 -0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.506 ( -1.112 -1.112 -1.112) 1.927 3.506 ( -1.112 -1.112 -1.112) 1.927 3.506 ( -1.105 -1.105 -1.105) 1.914 3.506 ( 1.105 1.105 1.105) 1.914 3.506 ( 1.112 1.112 1.112) 1.927 3.506 ( 1.112 1.112 1.112) 1.927 3.780 ( -0.890 -0.890 -0.890) 1.541 3.780 ( -0.910 -0.910 -0.910) 1.576 3.780 ( -0.536 -0.536 -0.536) 0.928 3.780 ( 0.536 0.536 0.536) 0.928 3.780 ( 0.910 0.910 0.910) 1.576 3.780 ( 0.890 0.890 0.890) 1.541 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.852 ( -1.581 -1.581 -1.581) 2.739 3.852 ( -1.614 -1.614 -1.614) 2.795 3.852 ( -0.645 -0.645 -0.645) 1.116 3.852 ( 0.645 0.645 0.645) 1.116 3.852 ( 1.614 1.614 1.614) 2.795 3.852 ( 1.581 1.581 1.581) 2.739 3.941 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 4.007 ( -0.669 -0.669 -0.669) 1.158 4.007 ( -0.680 -0.680 -0.680) 1.178 4.007 ( -0.216 -0.216 -0.216) 0.375 4.007 ( 0.216 0.216 0.216) 0.375 4.007 ( 0.680 0.680 0.680) 1.178 4.007 ( 0.669 0.669 0.669) 1.158 5.692 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 5.743 ( -0.122 -0.122 -0.122) 0.211 5.743 ( -0.124 -0.124 -0.124) 0.215 5.743 ( -0.038 -0.038 -0.038) 0.067 5.743 ( 0.038 0.038 0.038) 0.067 5.743 ( 0.124 0.124 0.124) 0.215 5.743 ( 0.122 0.122 0.122) 0.211 6.789 ( -0.495 -0.495 -0.495) 0.858 6.789 ( -0.502 -0.502 -0.502) 0.869 6.789 ( -0.405 -0.405 -0.405) 0.701 6.789 ( 0.405 0.405 0.405) 0.701 6.789 ( 0.502 0.502 0.502) 0.869 6.789 ( 0.495 0.495 0.495) 0.858 6.819 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.839 ( -0.516 -0.516 -0.516) 0.893 6.839 ( -0.519 -0.519 -0.519) 0.900 6.839 ( -0.459 -0.459 -0.459) 0.795 6.839 ( 0.459 0.459 0.459) 0.795 6.839 ( 0.519 0.519 0.519) 0.900 6.839 ( 0.516 0.516 0.516) 0.893 6.954 ( 0.000 0.000 0.000) 0.000 6.954 ( 0.000 0.000 0.000) 0.000 6.972 ( -1.145 -1.145 -1.145) 1.983 6.972 ( -1.164 -1.164 -1.164) 2.016 6.972 ( -0.338 -0.338 -0.338) 0.586 6.972 ( 0.338 0.338 0.338) 0.586 6.972 ( 1.164 1.164 1.164) 2.016 6.972 ( 1.145 1.145 1.145) 1.983 =================== 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 3/13824 10.0 100.949 100.949 100.949 0.000 0.000 0.000 3/13824 20.0 13.081 13.081 13.081 0.000 0.000 0.000 3/13824 30.0 4.969 4.969 4.969 0.000 0.000 0.000 3/13824 40.0 2.865 2.865 2.865 0.000 0.000 0.000 3/13824 50.0 1.992 1.992 1.992 0.000 0.000 0.000 3/13824 60.0 1.528 1.528 1.528 0.000 0.000 0.000 3/13824 70.0 1.242 1.242 1.242 0.000 0.000 0.000 3/13824 80.0 1.049 1.049 1.049 0.000 0.000 0.000 3/13824 90.0 0.909 0.909 0.909 0.000 0.000 0.000 3/13824 100.0 0.803 0.803 0.803 0.000 0.000 0.000 3/13824 110.0 0.720 0.720 0.720 0.000 0.000 0.000 3/13824 120.0 0.653 0.653 0.653 0.000 0.000 0.000 3/13824 130.0 0.598 0.598 0.598 0.000 0.000 0.000 3/13824 140.0 0.551 0.551 0.551 0.000 0.000 0.000 3/13824 150.0 0.512 0.512 0.512 0.000 0.000 0.000 3/13824 160.0 0.478 0.478 0.478 0.000 0.000 0.000 3/13824 170.0 0.448 0.448 0.448 0.000 0.000 0.000 3/13824 180.0 0.422 0.422 0.422 0.000 0.000 0.000 3/13824 190.0 0.398 0.398 0.398 0.000 0.000 0.000 3/13824 200.0 0.378 0.378 0.378 0.000 0.000 0.000 3/13824 210.0 0.359 0.359 0.359 0.000 0.000 0.000 3/13824 220.0 0.342 0.342 0.342 0.000 0.000 0.000 3/13824 230.0 0.327 0.327 0.327 0.000 0.000 0.000 3/13824 240.0 0.313 0.313 0.313 0.000 0.000 0.000 3/13824 250.0 0.300 0.300 0.300 0.000 0.000 0.000 3/13824 260.0 0.288 0.288 0.288 0.000 0.000 0.000 3/13824 270.0 0.277 0.277 0.277 0.000 0.000 0.000 3/13824 280.0 0.267 0.267 0.267 0.000 0.000 0.000 3/13824 290.0 0.258 0.258 0.258 0.000 0.000 0.000 3/13824 300.0 0.249 0.249 0.249 0.000 0.000 0.000 3/13824 310.0 0.241 0.241 0.241 0.000 0.000 0.000 3/13824 320.0 0.233 0.233 0.233 0.000 0.000 0.000 3/13824 330.0 0.226 0.226 0.226 0.000 0.000 0.000 3/13824 340.0 0.219 0.219 0.219 0.000 0.000 0.000 3/13824 350.0 0.213 0.213 0.213 0.000 0.000 0.000 3/13824 360.0 0.207 0.207 0.207 0.000 0.000 0.000 3/13824 370.0 0.201 0.201 0.201 0.000 0.000 0.000 3/13824 380.0 0.196 0.196 0.196 0.000 0.000 0.000 3/13824 390.0 0.191 0.191 0.191 0.000 0.000 0.000 3/13824 400.0 0.186 0.186 0.186 0.000 0.000 0.000 3/13824 410.0 0.181 0.181 0.181 0.000 0.000 0.000 3/13824 420.0 0.177 0.177 0.177 0.000 0.000 0.000 3/13824 430.0 0.173 0.173 0.173 0.000 0.000 0.000 3/13824 440.0 0.169 0.169 0.169 0.000 0.000 0.000 3/13824 450.0 0.165 0.165 0.165 0.000 0.000 0.000 3/13824 460.0 0.161 0.161 0.161 0.000 0.000 0.000 3/13824 470.0 0.158 0.158 0.158 0.000 0.000 0.000 3/13824 480.0 0.155 0.155 0.155 0.000 0.000 0.000 3/13824 490.0 0.151 0.151 0.151 0.000 0.000 0.000 3/13824 500.0 0.148 0.148 0.148 0.000 0.000 0.000 3/13824 510.0 0.145 0.145 0.145 0.000 0.000 0.000 3/13824 520.0 0.143 0.143 0.143 0.000 0.000 0.000 3/13824 530.0 0.140 0.140 0.140 0.000 0.000 0.000 3/13824 540.0 0.137 0.137 0.137 0.000 0.000 0.000 3/13824 550.0 0.135 0.135 0.135 0.000 0.000 0.000 3/13824 560.0 0.132 0.132 0.132 0.000 0.000 0.000 3/13824 570.0 0.130 0.130 0.130 0.000 0.000 0.000 3/13824 580.0 0.128 0.128 0.128 0.000 0.000 0.000 3/13824 590.0 0.126 0.126 0.126 0.000 0.000 0.000 3/13824 600.0 0.124 0.124 0.124 0.000 0.000 0.000 3/13824 610.0 0.122 0.122 0.122 0.000 0.000 0.000 3/13824 620.0 0.120 0.120 0.120 0.000 0.000 0.000 3/13824 630.0 0.118 0.118 0.118 0.000 0.000 0.000 3/13824 640.0 0.116 0.116 0.116 0.000 0.000 0.000 3/13824 650.0 0.114 0.114 0.114 0.000 0.000 0.000 3/13824 660.0 0.112 0.112 0.112 0.000 0.000 0.000 3/13824 670.0 0.111 0.111 0.111 0.000 0.000 0.000 3/13824 680.0 0.109 0.109 0.109 0.000 0.000 0.000 3/13824 690.0 0.107 0.107 0.107 0.000 0.000 0.000 3/13824 700.0 0.106 0.106 0.106 0.000 0.000 0.000 3/13824 710.0 0.104 0.104 0.104 0.000 0.000 0.000 3/13824 720.0 0.103 0.103 0.103 0.000 0.000 0.000 3/13824 730.0 0.101 0.101 0.101 0.000 0.000 0.000 3/13824 740.0 0.100 0.100 0.100 0.000 0.000 0.000 3/13824 750.0 0.099 0.099 0.099 0.000 0.000 0.000 3/13824 760.0 0.097 0.097 0.097 0.000 0.000 0.000 3/13824 770.0 0.096 0.096 0.096 0.000 0.000 0.000 3/13824 780.0 0.095 0.095 0.095 0.000 0.000 0.000 3/13824 790.0 0.094 0.094 0.094 0.000 0.000 0.000 3/13824 800.0 0.093 0.093 0.093 0.000 0.000 0.000 3/13824 810.0 0.091 0.091 0.091 0.000 0.000 0.000 3/13824 820.0 0.090 0.090 0.090 0.000 0.000 0.000 3/13824 830.0 0.089 0.089 0.089 0.000 0.000 0.000 3/13824 840.0 0.088 0.088 0.088 0.000 0.000 0.000 3/13824 850.0 0.087 0.087 0.087 0.000 0.000 0.000 3/13824 860.0 0.086 0.086 0.086 0.000 0.000 0.000 3/13824 870.0 0.085 0.085 0.085 0.000 0.000 0.000 3/13824 880.0 0.084 0.084 0.084 0.000 0.000 0.000 3/13824 890.0 0.083 0.083 0.083 0.000 0.000 0.000 3/13824 900.0 0.082 0.082 0.082 0.000 0.000 0.000 3/13824 910.0 0.081 0.081 0.081 0.000 0.000 0.000 3/13824 920.0 0.080 0.080 0.080 0.000 0.000 0.000 3/13824 930.0 0.080 0.080 0.080 0.000 0.000 0.000 3/13824 940.0 0.079 0.079 0.079 0.000 0.000 0.000 3/13824 950.0 0.078 0.078 0.078 0.000 0.000 0.000 3/13824 960.0 0.077 0.077 0.077 0.000 0.000 0.000 3/13824 970.0 0.076 0.076 0.076 0.000 0.000 0.000 3/13824 980.0 0.076 0.076 0.076 0.000 0.000 0.000 3/13824 990.0 0.075 0.075 0.075 0.000 0.000 0.000 3/13824 1000.0 0.074 0.074 0.074 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:26:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|